smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([O-])c(Br)cc1O ZINC000000397776 178193212 /nfs/dbraw/zinc/19/32/12/178193212.db2.gz RYCDETQSXYAKQS-UHFFFAOYSA-N -1 3 203.035 2.169 50 0 BEAAHM CN1C(=S)N=NC1c1cc(Cl)ccc1[O-] ZINC000000173330 342679133 /nfs/dbraw/zinc/67/91/33/342679133.db2.gz HMHGWLRIAHNQAQ-UHFFFAOYSA-N -1 3 241.703 2.130 50 0 BEAAHM CCc1cc2c(C)cc(=O)oc2cc1[O-] ZINC000000068806 342672627 /nfs/dbraw/zinc/67/26/27/342672627.db2.gz QHDTWGXIYHPUKI-UHFFFAOYSA-N -1 3 204.225 2.369 50 0 biogenic BEAAHM O=C(c1ccc([O-])cc1)N1CCCCC1 ZINC000000552517 342690099 /nfs/dbraw/zinc/69/00/99/342690099.db2.gz FDVQVSBSVYYHHO-UHFFFAOYSA-N -1 3 205.257 2.018 50 0 BEAAHM Cc1ccc(Nc2nc([O-])cs2)cc1 ZINC000001231752 342698366 /nfs/dbraw/zinc/69/83/66/342698366.db2.gz LWRUIMYWCYBHAP-UHFFFAOYSA-N -1 3 206.270 2.036 50 0 BEAAHM Nc1ccc2[nH]c(-c3ccc(N)cc3[O-])nc2c1 ZINC000001509789 342702068 /nfs/dbraw/zinc/70/20/68/342702068.db2.gz FAQLHCHBYPFJOS-UHFFFAOYSA-N -1 3 240.266 2.100 50 0 BEAAHM COc1ccc([O-])c(Br)c1 ZINC000001673669 342708008 /nfs/dbraw/zinc/70/80/08/342708008.db2.gz LTMSUXSPKZRMAB-UHFFFAOYSA-N -1 3 203.035 2.163 50 0 BEAAHM Clc1cc(Cl)cc(-c2nnn[n-]2)c1 ZINC000002389396 342719818 /nfs/dbraw/zinc/71/98/18/342719818.db2.gz VCYMSAGOTYBIHM-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM Clc1cc(Cl)cc(-c2nn[n-]n2)c1 ZINC000002389396 342719819 /nfs/dbraw/zinc/71/98/19/342719819.db2.gz VCYMSAGOTYBIHM-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM N[C@@H](C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000002533948 342723075 /nfs/dbraw/zinc/72/30/75/342723075.db2.gz YXUSXKBQYIPZDJ-SSDOTTSWSA-N -1 3 220.055 2.078 50 0 biogenic BEAAHM O=C(c1ccco1)c1ncc(-c2ccco2)[n-]1 ZINC000002560736 342724329 /nfs/dbraw/zinc/72/43/29/342724329.db2.gz DKZNJXJLTVYBRA-UHFFFAOYSA-N -1 3 228.207 2.494 50 0 BEAAHM O=C(c1ccco1)c1nc(-c2ccco2)c[n-]1 ZINC000002560736 342724330 /nfs/dbraw/zinc/72/43/30/342724330.db2.gz DKZNJXJLTVYBRA-UHFFFAOYSA-N -1 3 228.207 2.494 50 0 BEAAHM Cc1[n-][nH]c(=O)c1CCCOc1ccccc1 ZINC000003056923 342730054 /nfs/dbraw/zinc/73/00/54/342730054.db2.gz ZGGGCGRHWKKLQD-UHFFFAOYSA-N -1 3 232.283 2.435 50 0 BEAAHM O=C([O-])[C@@H]1CCCN1Cc1ccc(Cl)cc1 ZINC000003747862 342737417 /nfs/dbraw/zinc/73/74/17/342737417.db2.gz AFFQKOXRJTVUEF-NSHDSACASA-N -1 3 239.702 2.389 50 0 BEAAHM [O-]c1csc(Nc2cccc(Cl)c2)n1 ZINC000012393135 342851054 /nfs/dbraw/zinc/85/10/54/342851054.db2.gz HDPOWWWAERDNOX-UHFFFAOYSA-N -1 3 226.688 2.381 50 0 BEAAHM Cc1cc(=O)[n-]c(NCc2ccc(Cl)cc2)n1 ZINC000013113929 342863620 /nfs/dbraw/zinc/86/36/20/342863620.db2.gz MKLNWHIFBWASRP-UHFFFAOYSA-N -1 3 249.701 2.344 50 0 BEAAHM CCOc1ccc(C(=O)[O-])cc1CN1CCCC1 ZINC000016649405 342913729 /nfs/dbraw/zinc/91/37/29/342913729.db2.gz VRJSSHMREOLMJU-UHFFFAOYSA-N -1 3 249.310 2.379 50 0 BEAAHM Cc1nc(CSc2ccccc2)cc(=O)[n-]1 ZINC000015987502 342904343 /nfs/dbraw/zinc/90/43/43/342904343.db2.gz XYJWZPBOPQEQRO-UHFFFAOYSA-N -1 3 232.308 2.371 50 0 BEAAHM O=C([O-])c1oc2ccccc2c1Cn1cccn1 ZINC000020433671 342985056 /nfs/dbraw/zinc/98/50/56/342985056.db2.gz OVDDTXIRGQDFRM-UHFFFAOYSA-N -1 3 242.234 2.376 50 0 BEAAHM Cc1ccc2c([N-]C(=O)c3ccco3)noc2n1 ZINC000023128141 343059717 /nfs/dbraw/zinc/05/97/17/343059717.db2.gz YHLFSMITYJTDAT-UHFFFAOYSA-N -1 3 243.222 2.377 50 0 BEAAHM CCN(CC(=O)[O-])Cc1ccccc1Cl ZINC000032015462 343228734 /nfs/dbraw/zinc/22/87/34/343228734.db2.gz ZCIIOFYIPIKDAY-UHFFFAOYSA-N -1 3 227.691 2.247 50 0 BEAAHM CC(C)c1nn2c([n-]1)c1ccccc1nc2=O ZINC000032628491 343239089 /nfs/dbraw/zinc/23/90/89/343239089.db2.gz YHVWWFFZNOCKSI-UHFFFAOYSA-N -1 3 228.255 2.107 50 0 BEAAHM COc1cc(Br)cc(OC)c1[O-] ZINC000034383297 187257102 /nfs/dbraw/zinc/25/71/02/187257102.db2.gz VKXCKVRDDDEQOG-UHFFFAOYSA-N -1 3 233.061 2.172 50 0 BEAAHM CC(C)(C)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000007308618 346660033 /nfs/dbraw/zinc/66/00/33/346660033.db2.gz SWUNYUQRMUULJQ-UHFFFAOYSA-N -1 3 249.282 2.042 50 0 BEAAHM Cc1cccc([O-])c1NC(=O)c1cncc(F)c1 ZINC000097233792 179161502 /nfs/dbraw/zinc/16/15/02/179161502.db2.gz MUCYOWRZWHWKCE-UHFFFAOYSA-N -1 3 246.241 2.487 50 0 BEAAHM COc1cc(Br)cc(F)c1[O-] ZINC000211757357 349282151 /nfs/dbraw/zinc/28/21/51/349282151.db2.gz BTCHOYBCJUHSDT-UHFFFAOYSA-N -1 3 221.025 2.302 50 0 BEAAHM CCn1c(=O)[n-]nc1S[C@@H]1CC[C@@H](C)C1 ZINC000334197386 352789279 /nfs/dbraw/zinc/78/92/79/352789279.db2.gz KWIBEJPRGQYRFX-HTQZYQBOSA-N -1 3 227.333 2.284 50 0 BEAAHM COc1ccc([O-])c(C(=O)N2CCCCCC2)c1 ZINC000032901342 188284062 /nfs/dbraw/zinc/28/40/62/188284062.db2.gz DYLMKTPSMPDGCG-UHFFFAOYSA-N -1 3 249.310 2.417 50 0 BEAAHM Cc1ccc([O-])c(I)c1 ZINC000032256686 188284096 /nfs/dbraw/zinc/28/40/96/188284096.db2.gz JITSLEIKSRKKCZ-UHFFFAOYSA-N -1 3 234.036 2.305 50 0 BEAAHM CC(C)[C@@H]1C[C@](N)(C(=O)[O-])c2ccccc21 ZINC000170091519 188338946 /nfs/dbraw/zinc/33/89/46/188338946.db2.gz GKXUZTINRJOQLC-GXFFZTMASA-N -1 3 219.284 2.069 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccc(Cl)nc2)S1 ZINC000012406758 370868733 /nfs/dbraw/zinc/86/87/33/370868733.db2.gz LZXOGHXTQAWNBJ-ZZXKWVIFSA-N -1 3 240.671 2.059 50 0 BEAAHM O=C(CC1CCCC1)Nc1ncccc1[O-] ZINC000021901766 371503388 /nfs/dbraw/zinc/50/33/88/371503388.db2.gz ZXHFREVEXXOWKS-UHFFFAOYSA-N -1 3 220.272 2.306 50 0 BEAAHM O=C(Cc1ccccc1)c1c(O)cc([O-])cc1O ZINC000000058292 182044481 /nfs/dbraw/zinc/04/44/81/182044481.db2.gz SLHBRIIHMDJIBT-UHFFFAOYSA-N -1 3 244.246 2.229 50 0 biogenic BEAAHM O=C(NC1CCCCC1)c1ccc([O-])cc1 ZINC000000134821 182113373 /nfs/dbraw/zinc/11/33/73/182113373.db2.gz YEVXGCOKTNQCHD-UHFFFAOYSA-N -1 3 219.284 2.455 50 0 BEAAHM O=C(N[C@@H]1CC[C@@H](F)C1)c1cccc([O-])c1 ZINC000336432106 182309187 /nfs/dbraw/zinc/30/91/87/182309187.db2.gz PVVPYSRVMFTSNJ-NXEZZACHSA-N -1 3 223.247 2.013 50 0 BEAAHM O=C(Nc1cccc(F)c1)c1n[n-]c(C2CC2)n1 ZINC000065466235 182371276 /nfs/dbraw/zinc/37/12/76/182371276.db2.gz YBUKYNAGFPGMCU-UHFFFAOYSA-N -1 3 246.245 2.074 50 0 BEAAHM O=C(Nc1ncccc1[O-])[C@H]1CC=CCC1 ZINC000022262961 182399945 /nfs/dbraw/zinc/39/99/45/182399945.db2.gz UTBLDJJIUZEMHS-VIFPVBQESA-N -1 3 218.256 2.082 50 0 BEAAHM O[C@@H]([N-]c1nccs1)C(Cl)(Cl)Cl ZINC000001558185 183185186 /nfs/dbraw/zinc/18/51/86/183185186.db2.gz MHDSRPZFJLLBKM-GSVOUGTGSA-N -1 3 247.534 2.244 50 0 BEAAHM [O-]c1ccc(Cc2nnc(C3CC3)[nH]2)cc1F ZINC000065387031 183271614 /nfs/dbraw/zinc/27/16/14/183271614.db2.gz IENPUTLUIPHQMV-UHFFFAOYSA-N -1 3 233.246 2.118 50 0 BEAAHM [O-]c1cnc(-c2ccc(-c3cc[nH]n3)cc2)nc1 ZINC000020233592 183305129 /nfs/dbraw/zinc/30/51/29/183305129.db2.gz AROLEXFREKORKP-UHFFFAOYSA-N -1 3 238.250 2.239 50 0 BEAAHM CCCNC(=O)c1cc([O-])ccc1Cl ZINC000226433187 169251037 /nfs/dbraw/zinc/25/10/37/169251037.db2.gz JNXCXLKRWCQAFB-UHFFFAOYSA-N -1 3 213.664 2.185 50 0 BEAAHM CCC[C@@H](C)N(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000032064895 169364070 /nfs/dbraw/zinc/36/40/70/169364070.db2.gz FTXNMAKQUMLVAZ-SECBINFHSA-N -1 3 246.314 2.219 50 0 BEAAHM O=C1c2ccccc2[N-]C(=S)[C@H]2CCCN12 ZINC000001655097 383918718 /nfs/dbraw/zinc/91/87/18/383918718.db2.gz BZHZJGWHSFMMMN-SNVBAGLBSA-N -1 3 232.308 2.044 50 0 BEAAHM Cc1c2c(nn1-c1ccccc1)c(=O)[n-]nc2C ZINC000001020770 383885511 /nfs/dbraw/zinc/88/55/11/383885511.db2.gz FPMOGLLDLIURMM-UHFFFAOYSA-N -1 3 240.266 2.138 50 0 BEAAHM O=Cc1cc(OC(F)(F)F)ccc1[O-] ZINC000001081146 383888967 /nfs/dbraw/zinc/88/89/67/383888967.db2.gz WQUZBERVMUEJTD-UHFFFAOYSA-N -1 3 206.119 2.103 50 0 BEAAHM O=C([O-])CCCCN1Cc2ccccc2C1 ZINC000002573710 383978878 /nfs/dbraw/zinc/97/88/78/383978878.db2.gz MAIUSPSELRFJHV-UHFFFAOYSA-N -1 3 219.284 2.257 50 0 BEAAHM O=C1C=C([O-])CC(c2cccc(F)c2F)C1 ZINC000124067705 384613161 /nfs/dbraw/zinc/61/31/61/384613161.db2.gz BSNPGZQFCCPYFB-UHFFFAOYSA-N -1 3 224.206 2.371 50 0 BEAAHM COC(=O)c1cc2sccc2c([O-])c1 ZINC000082319705 384666432 /nfs/dbraw/zinc/66/64/32/384666432.db2.gz IRAYMNSJGYCOHV-UHFFFAOYSA-N -1 3 208.238 2.394 50 0 BEAAHM Cc1ccc(C2CC(=O)C=C([O-])C2)s1 ZINC000100783219 384653871 /nfs/dbraw/zinc/65/38/71/384653871.db2.gz JYTHSEDFCHJXEK-UHFFFAOYSA-N -1 3 208.282 2.462 50 0 BEAAHM CC(C)(C)OC(=O)N=c1ccs[n-]1 ZINC000143171701 384717632 /nfs/dbraw/zinc/71/76/32/384717632.db2.gz JDQPAFHESRAVIQ-UHFFFAOYSA-N -1 3 200.263 2.490 50 0 BEAAHM CC(C)CCCNC(=O)c1ccc2n[n-]nc2c1 ZINC000025314066 384845322 /nfs/dbraw/zinc/84/53/22/384845322.db2.gz PMWNDMDZSNONDJ-UHFFFAOYSA-N -1 3 246.314 2.124 50 0 BEAAHM O=C(/C=C\c1ccccc1)[N-]O[C@H]1CCCCO1 ZINC000096315734 384902536 /nfs/dbraw/zinc/90/25/36/384902536.db2.gz PIAVDHSMEFIWFS-CMUBDUJZSA-N -1 3 247.294 2.274 50 0 BEAAHM O=C(/C=C/c1ccccc1)[N-]O[C@@H]1CCCCO1 ZINC000058330695 384995525 /nfs/dbraw/zinc/99/55/25/384995525.db2.gz PIAVDHSMEFIWFS-ATWMFIQVSA-N -1 3 247.294 2.274 50 0 BEAAHM C[C@@H](c1ccccc1F)N1CC[C@@H](C(=O)[O-])C1 ZINC000226445789 385017294 /nfs/dbraw/zinc/01/72/94/385017294.db2.gz QGBYAHVRAJXYBH-VHSXEESVSA-N -1 3 237.274 2.293 50 0 BEAAHM COC(=O)c1cc2c(OC)[n-]c(Cl)cc-2n1 ZINC000030677894 385026515 /nfs/dbraw/zinc/02/65/15/385026515.db2.gz OUFHVWNPQDQNCK-UHFFFAOYSA-N -1 3 240.646 2.012 50 0 BEAAHM COC(=O)c1cc2c(cc(Cl)nc2OC)[n-]1 ZINC000030677894 385026519 /nfs/dbraw/zinc/02/65/19/385026519.db2.gz OUFHVWNPQDQNCK-UHFFFAOYSA-N -1 3 240.646 2.012 50 0 BEAAHM CSCC[C@@H](C)NC(=O)c1ccccc1[O-] ZINC000096412313 385122885 /nfs/dbraw/zinc/12/28/85/385122885.db2.gz TYSUDDXKPJVCRB-SECBINFHSA-N -1 3 239.340 2.264 50 0 BEAAHM CCO[N-]C(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C ZINC000048324727 385183947 /nfs/dbraw/zinc/18/39/47/385183947.db2.gz PLDKEUMNXBDNMY-NXEZZACHSA-N -1 3 211.305 2.293 50 0 BEAAHM CCO[N-]C(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C ZINC000048324724 385184569 /nfs/dbraw/zinc/18/45/69/385184569.db2.gz PLDKEUMNXBDNMY-UWVGGRQHSA-N -1 3 211.305 2.293 50 0 BEAAHM O=C(/C=C\C1CC1)Nc1cc(F)ccc1[O-] ZINC000221995793 386030544 /nfs/dbraw/zinc/03/05/44/386030544.db2.gz PUQOXAFEWVTMJK-UTCJRWHESA-N -1 3 221.231 2.436 50 0 BEAAHM Cc1ccc(NC(=O)[C@@H]2C[C@H]2C)c([O-])c1 ZINC000033028970 387197659 /nfs/dbraw/zinc/19/76/59/387197659.db2.gz ROFVSPPLKSBBHZ-RKDXNWHRSA-N -1 3 205.257 2.295 50 0 BEAAHM CCO[N-]C(=O)CCCc1cccs1 ZINC000040489435 388417942 /nfs/dbraw/zinc/41/79/42/388417942.db2.gz KUSKKUHAAXLHEG-UHFFFAOYSA-N -1 3 213.302 2.139 50 0 BEAAHM CCO[N-]C(=O)Cc1ccc(-n2cccc2)cc1 ZINC000040511944 388419513 /nfs/dbraw/zinc/41/95/13/388419513.db2.gz JSKNWBASRGGAOU-UHFFFAOYSA-N -1 3 244.294 2.088 50 0 BEAAHM Cn1[n-]c(=O)c2cc(NC(=O)C(C)(C)C)ccc21 ZINC000257173310 135131271 /nfs/dbraw/zinc/13/12/71/135131271.db2.gz JGHYELFXHIEBNK-UHFFFAOYSA-N -1 3 247.298 2.264 50 0 BEAAHM C[C@H](NC(=O)c1cc([O-])cc(O)c1)C1CCC1 ZINC000097101999 410055322 /nfs/dbraw/zinc/05/53/22/410055322.db2.gz OATAEOGIHATKKJ-QMMMGPOBSA-N -1 3 235.283 2.016 50 0 BEAAHM O=C(Nc1ncccc1[O-])[C@@H]1C[C@H]1c1ccco1 ZINC000049398359 411232141 /nfs/dbraw/zinc/23/21/41/411232141.db2.gz FLKUXOREDIJGHN-RKDXNWHRSA-N -1 3 244.250 2.122 50 0 BEAAHM CCOC(=O)Cc1cc(Cl)ccc1[O-] ZINC000071773982 170234940 /nfs/dbraw/zinc/23/49/40/170234940.db2.gz LOXCSBAKGSKTKZ-UHFFFAOYSA-N -1 3 214.648 2.151 50 0 BEAAHM CCOC([O-])=NC(=S)N1[C@H](C)CCC[C@H]1C ZINC000000172800 170240582 /nfs/dbraw/zinc/24/05/82/170240582.db2.gz GAEUDCPVCVEDNK-RKDXNWHRSA-N -1 3 244.360 2.280 50 0 BEAAHM CCOC(=O)[N-]C(=S)N1[C@H](C)CCC[C@H]1C ZINC000000172800 170240583 /nfs/dbraw/zinc/24/05/83/170240583.db2.gz GAEUDCPVCVEDNK-RKDXNWHRSA-N -1 3 244.360 2.280 50 0 BEAAHM CCOC(=O)c1cc(-c2cccs2)[n-]n1 ZINC000004277673 170290980 /nfs/dbraw/zinc/29/09/80/170290980.db2.gz NTCRDZSJYGZRIE-UHFFFAOYSA-N -1 3 222.269 2.315 50 0 BEAAHM CCOC(=O)c1cc(-c2cccs2)n[n-]1 ZINC000004277673 170290982 /nfs/dbraw/zinc/29/09/82/170290982.db2.gz NTCRDZSJYGZRIE-UHFFFAOYSA-N -1 3 222.269 2.315 50 0 BEAAHM CCO[N-]C(=O)CCCOc1ccccc1C ZINC000040490122 170461669 /nfs/dbraw/zinc/46/16/69/170461669.db2.gz SJMLYNGPUZBVBE-UHFFFAOYSA-N -1 3 237.299 2.222 50 0 BEAAHM CC[C@H](C)OCC(=O)Nc1c(C)cccc1[O-] ZINC000095995396 171354800 /nfs/dbraw/zinc/35/48/00/171354800.db2.gz LRNXTEKPRMHCNJ-JTQLQIEISA-N -1 3 237.299 2.454 50 0 BEAAHM COCCOc1cc([O-])cc(Cl)c1 ZINC000238361086 174367736 /nfs/dbraw/zinc/36/77/36/174367736.db2.gz QTMLCFMADWCIJF-UHFFFAOYSA-N -1 3 202.637 2.071 50 0 BEAAHM COc1ccc(/C=C/[N+](=O)[O-])c(Cl)c1[O-] ZINC000025725529 175047955 /nfs/dbraw/zinc/04/79/55/175047955.db2.gz QZEDAZIMUBBLPG-SNAWJCMRSA-N -1 3 229.619 2.302 50 0 BEAAHM COc1ccc(C(=O)N2CCCC[C@H]2C)c([O-])c1 ZINC000019837067 175056201 /nfs/dbraw/zinc/05/62/01/175056201.db2.gz OACHEMOEZZSLOW-SNVBAGLBSA-N -1 3 249.310 2.415 50 0 BEAAHM COc1ccccc1-c1cnnc(=S)[n-]1 ZINC000006492147 175310006 /nfs/dbraw/zinc/31/00/06/175310006.db2.gz APSKKVOUINJWGP-UHFFFAOYSA-N -1 3 219.269 2.210 50 0 BEAAHM O=S1(=Nc2cccc([O-])c2)CCCC1 ZINC000334163860 487859694 /nfs/dbraw/zinc/85/96/94/487859694.db2.gz PREBUROIKCTTJR-UHFFFAOYSA-N -1 3 211.286 2.286 50 0 BEAAHM Cc1cc([N-]C(=O)c2ccc(Cl)o2)no1 ZINC000021442152 178150588 /nfs/dbraw/zinc/15/05/88/178150588.db2.gz LEPJZJQYHIFXLV-UHFFFAOYSA-N -1 3 226.619 2.482 50 0 BEAAHM Nc1ccc([O-])c(C(=O)c2ccccc2)c1 ZINC000059215881 398240890 /nfs/dbraw/zinc/24/08/90/398240890.db2.gz JBESZWSJUKQSDM-UHFFFAOYSA-N -1 3 213.236 2.205 50 0 BEAAHM COc1c2occc2c(OC)c(C(C)=O)c1[O-] ZINC000000132974 342676419 /nfs/dbraw/zinc/67/64/19/342676419.db2.gz GEUAWNMVARSYHO-UHFFFAOYSA-N -1 3 236.223 2.358 50 0 biogenic BEAAHM O=c1cc(C(F)(F)F)c2ccc([O-])cc2[nH]1 ZINC000000057275 342672030 /nfs/dbraw/zinc/67/20/30/342672030.db2.gz XAGSNZIBWDMNBS-UHFFFAOYSA-N -1 3 229.157 2.253 50 0 BEAAHM CN(C)Cc1cn(CCC(=O)[O-])c2ccccc12 ZINC000000873823 342694066 /nfs/dbraw/zinc/69/40/66/342694066.db2.gz YXYAKJKQODCBDT-UHFFFAOYSA-N -1 3 246.310 2.178 50 0 BEAAHM O=C([O-])[C@H]1CCCN1Cc1ccc(Cl)cc1 ZINC000004384280 342747468 /nfs/dbraw/zinc/74/74/68/342747468.db2.gz AFFQKOXRJTVUEF-LLVKDONJSA-N -1 3 239.702 2.389 50 0 BEAAHM Cc1cc(Br)cc(C=O)c1[O-] ZINC000002571718 342725040 /nfs/dbraw/zinc/72/50/40/342725040.db2.gz PZGFSVYPDAQKHJ-UHFFFAOYSA-N -1 3 215.046 2.276 50 0 BEAAHM CCCCCOc1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000003676962 342736342 /nfs/dbraw/zinc/73/63/42/342736342.db2.gz FSQMLVRYEBEDNM-GFCCVEGCSA-N -1 3 237.299 2.340 50 0 BEAAHM O=C([O-])[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000003749317 342737468 /nfs/dbraw/zinc/73/74/68/342737468.db2.gz KOXCBDNTCRUQDS-NSHDSACASA-N -1 3 237.274 2.122 50 0 BEAAHM Cc1cc(=O)[n-]c(Nc2ccc(Cl)cc2)n1 ZINC000013113931 342863833 /nfs/dbraw/zinc/86/38/33/342863833.db2.gz MQNMXTIYBFYKRL-UHFFFAOYSA-N -1 3 235.674 2.475 50 0 BEAAHM Cc1ccc(Nc2nc([O-])cs2)cc1C ZINC000013424416 342866612 /nfs/dbraw/zinc/86/66/12/342866612.db2.gz ALSAFJRACCALQB-UHFFFAOYSA-N -1 3 220.297 2.345 50 0 BEAAHM Cc1nsc([N-]C(=O)c2cccs2)n1 ZINC000027664477 343123310 /nfs/dbraw/zinc/12/33/10/343123310.db2.gz OKQYABIZUYOZKD-UHFFFAOYSA-N -1 3 225.298 2.160 50 0 BEAAHM [O-]C1=C[C@](O)(C(F)F)Oc2ccc(Cl)cc21 ZINC000002479541 187245214 /nfs/dbraw/zinc/24/52/14/187245214.db2.gz YDTRNTLELXJIIE-SNVBAGLBSA-N -1 3 248.612 2.259 50 0 BEAAHM Cc1cccc(NC(=O)c2nn[n-]c2Cl)c1 ZINC000001417931 179142620 /nfs/dbraw/zinc/14/26/20/179142620.db2.gz RJANAZWRLCEZKN-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1cccc(NC(=O)c2[n-]nnc2Cl)c1 ZINC000001417931 179142623 /nfs/dbraw/zinc/14/26/23/179142623.db2.gz RJANAZWRLCEZKN-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1cccc(NC(=O)c2n[n-]nc2Cl)c1 ZINC000001417931 179142627 /nfs/dbraw/zinc/14/26/27/179142627.db2.gz RJANAZWRLCEZKN-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1cccc([O-])c1NC(=O)c1ccncc1F ZINC000097233745 179161872 /nfs/dbraw/zinc/16/18/72/179161872.db2.gz PDGRBWXZTBUJKY-UHFFFAOYSA-N -1 3 246.241 2.487 50 0 BEAAHM CC(C)(c1nnn[n-]1)c1ccccc1Cl ZINC000095204249 350656465 /nfs/dbraw/zinc/65/64/65/350656465.db2.gz YBMGYZFGRGCMPA-UHFFFAOYSA-N -1 3 222.679 2.179 50 0 BEAAHM CC(C)(c1nn[n-]n1)c1ccccc1Cl ZINC000095204249 350656467 /nfs/dbraw/zinc/65/64/67/350656467.db2.gz YBMGYZFGRGCMPA-UHFFFAOYSA-N -1 3 222.679 2.179 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccc(F)cc2F)S1 ZINC000012485021 351597724 /nfs/dbraw/zinc/59/77/24/351597724.db2.gz NQPOASFVPDVMMW-BAQGIRSFSA-N -1 3 241.218 2.289 50 0 BEAAHM CC(=O)Nc1cc(Br)ccc1[O-] ZINC000000616408 188273348 /nfs/dbraw/zinc/27/33/48/188273348.db2.gz QNPOKHIASGOGJQ-UHFFFAOYSA-N -1 3 230.061 2.113 50 0 BEAAHM O=c1oc2ccccc2c([O-])c1CN1CCCC1 ZINC000019144255 188280567 /nfs/dbraw/zinc/28/05/67/188280567.db2.gz UKVSJSFNUXSVOR-UHFFFAOYSA-N -1 3 245.278 2.094 50 0 biogenic BEAAHM C[C@H]1CC[C@H](C(=O)Nc2cc([O-])cc(F)c2)O1 ZINC000095450288 538607653 /nfs/dbraw/zinc/60/76/53/538607653.db2.gz ZTASEZBMIDZFTR-WRWORJQWSA-N -1 3 239.246 2.037 50 0 BEAAHM C/C=C/C=C\C(=O)Nc1ccccc1[O-] ZINC000096485353 200731705 /nfs/dbraw/zinc/73/17/05/200731705.db2.gz LCHWXAYMPYZFRE-OQIXSKIXSA-N -1 3 203.241 2.463 50 0 BEAAHM CN(CCC(=O)[O-])Cc1cccc(Cl)c1 ZINC000003375334 371977605 /nfs/dbraw/zinc/97/76/05/371977605.db2.gz VAQFQYFWSFSRLU-UHFFFAOYSA-N -1 3 227.691 2.247 50 0 BEAAHM [O-]C(=C[C@@H](O)C(F)(F)F)c1ccccc1 ZINC000026842650 182012877 /nfs/dbraw/zinc/01/28/77/182012877.db2.gz LGRAOIBBJUNFDG-SECBINFHSA-N -1 3 218.174 2.183 50 0 BEAAHM O=C(C[C@H]1C=CCC1)Nc1ncccc1[O-] ZINC000084358864 182025564 /nfs/dbraw/zinc/02/55/64/182025564.db2.gz QKYGYXXTJJVSRH-VIFPVBQESA-N -1 3 218.256 2.082 50 0 BEAAHM CC(C)c1nc(CN2CCC[C@@H](C)C2)cc(=O)[n-]1 ZINC000041362680 374136638 /nfs/dbraw/zinc/13/66/38/374136638.db2.gz ZXMWARBRAZJNKV-LLVKDONJSA-N -1 3 249.358 2.125 50 0 BEAAHM O=C(NCc1ccccc1)c1ccc([O-])cc1 ZINC000000131998 182257416 /nfs/dbraw/zinc/25/74/16/182257416.db2.gz FVQDRWUYZFPHLU-UHFFFAOYSA-N -1 3 227.263 2.322 50 0 BEAAHM O=C(N[C@H]1CC[C@H](F)C1)c1cccc([O-])c1 ZINC000336432109 182339472 /nfs/dbraw/zinc/33/94/72/182339472.db2.gz PVVPYSRVMFTSNJ-UWVGGRQHSA-N -1 3 223.247 2.013 50 0 BEAAHM O=C(Nc1ccc(Cl)cc1[O-])[C@H]1CCCO1 ZINC000096484158 182353869 /nfs/dbraw/zinc/35/38/69/182353869.db2.gz KLGNXSWHPGNCED-SNVBAGLBSA-N -1 3 241.674 2.163 50 0 BEAAHM O=C(Nc1cc(Cl)ccc1[O-])[C@@H]1CCCO1 ZINC000002881383 182347957 /nfs/dbraw/zinc/34/79/57/182347957.db2.gz XPCIKRGSXBDNFC-JTQLQIEISA-N -1 3 241.674 2.163 50 0 BEAAHM O=C(Nc1cccnc1)c1ccc([O-])cc1 ZINC000008910971 182383831 /nfs/dbraw/zinc/38/38/31/182383831.db2.gz GWJCQSOGHIMWCI-UHFFFAOYSA-N -1 3 214.224 2.040 50 0 BEAAHM O=C(Nc1nccs1)c1ccc([O-])cc1 ZINC000005569548 182402058 /nfs/dbraw/zinc/40/20/58/182402058.db2.gz CTQNWFBTVDVVIC-UHFFFAOYSA-N -1 3 220.253 2.101 50 0 BEAAHM O=c1c(Br)c[n-]c2ncccc12 ZINC000075260720 183252950 /nfs/dbraw/zinc/25/29/50/183252950.db2.gz XRCADRJXXVIKLG-UHFFFAOYSA-N -1 3 225.045 2.098 50 0 BEAAHM CCCc1cc(=O)[n-]c(NCc2ccccc2)n1 ZINC000000138482 169562421 /nfs/dbraw/zinc/56/24/21/169562421.db2.gz ZELYVFPYCWIMCR-UHFFFAOYSA-N -1 3 243.310 2.335 50 0 BEAAHM O=C1[N-]c2cc(Cl)cc(Cl)c2C1=O ZINC000001698777 383925604 /nfs/dbraw/zinc/92/56/04/383925604.db2.gz CGCVHJCZBIYRQC-UHFFFAOYSA-N -1 3 216.023 2.128 50 0 in-vivo BEAAHM O=C1[N-]c2c(c(Cl)ccc2Cl)C1=O ZINC000002169010 383954564 /nfs/dbraw/zinc/95/45/64/383954564.db2.gz NUXYYWOWNFEMNH-UHFFFAOYSA-N -1 3 216.023 2.128 50 0 in-vivo BEAAHM COC(=O)c1cc(Br)c(F)cc1[O-] ZINC000117687166 384179871 /nfs/dbraw/zinc/17/98/71/384179871.db2.gz MCMGUPTVQMMNDL-UHFFFAOYSA-N -1 3 249.035 2.080 50 0 BEAAHM c1ccc2c(c1)[nH]c1c2CCC[C@H]1c1nnn[n-]1 ZINC000012360260 384312668 /nfs/dbraw/zinc/31/26/68/384312668.db2.gz YHYKGFZOFABBRE-SNVBAGLBSA-N -1 3 239.282 2.149 50 0 BEAAHM c1ccc2c(c1)[nH]c1c2CCC[C@H]1c1nn[n-]n1 ZINC000012360260 384312673 /nfs/dbraw/zinc/31/26/73/384312673.db2.gz YHYKGFZOFABBRE-SNVBAGLBSA-N -1 3 239.282 2.149 50 0 BEAAHM C[C@@H]1Cn2c(nnc2-c2ccccc2[O-])S1 ZINC000013130007 384349180 /nfs/dbraw/zinc/34/91/80/384349180.db2.gz QHRRXITYEUNTHZ-SSDOTTSWSA-N -1 3 233.296 2.145 50 0 BEAAHM C[C@@H](C(=O)[O-])[C@H](C)NCc1ccccc1F ZINC000086297935 384773259 /nfs/dbraw/zinc/77/32/59/384773259.db2.gz ONLCLSFGQPCXLO-BDAKNGLRSA-N -1 3 225.263 2.025 50 0 BEAAHM C[C@H]1c2ccccc2CCN1CCC(=O)[O-] ZINC000089941516 385211979 /nfs/dbraw/zinc/21/19/79/385211979.db2.gz MYLNJKDJGSTGEQ-JTQLQIEISA-N -1 3 219.284 2.080 50 0 BEAAHM CC[C@H](C)Oc1ccc(-c2nnn[n-]2)cc1 ZINC000095162538 385343926 /nfs/dbraw/zinc/34/39/26/385343926.db2.gz SLWHXRPOKPFBSN-QMMMGPOBSA-N -1 3 218.260 2.044 50 0 BEAAHM CC[C@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000095162538 385343929 /nfs/dbraw/zinc/34/39/29/385343929.db2.gz SLWHXRPOKPFBSN-QMMMGPOBSA-N -1 3 218.260 2.044 50 0 BEAAHM CS[C@H](C)C(=O)Nc1cc(F)ccc1[O-] ZINC000178328602 385356718 /nfs/dbraw/zinc/35/67/18/385356718.db2.gz SZLQCAJKFJTUBQ-ZCFIWIBFSA-N -1 3 229.276 2.221 50 0 BEAAHM CC[C@@H](NC(=O)c1ccc2n[n-]nc2c1)C(C)C ZINC000049252394 387401641 /nfs/dbraw/zinc/40/16/41/387401641.db2.gz GQYFVBYSUFEEMQ-SNVBAGLBSA-N -1 3 246.314 2.122 50 0 BEAAHM CCO[N-]C(=O)CCc1ccc([C@@H]2C[C@@H]2C)o1 ZINC000040476692 387421078 /nfs/dbraw/zinc/42/10/78/387421078.db2.gz VKSQOZWFRYXPCR-GXSJLCMTSA-N -1 3 237.299 2.403 50 0 BEAAHM CNc1nc(-c2ccc(O)cc2[O-])cs1 ZINC000007780740 388466440 /nfs/dbraw/zinc/46/64/40/388466440.db2.gz BUKDCGGJXBHTEV-UHFFFAOYSA-N -1 3 222.269 2.263 50 0 BEAAHM Cc1noc(C)c1CC(=O)Nc1ccccc1[O-] ZINC000012880142 388724049 /nfs/dbraw/zinc/72/40/49/388724049.db2.gz SSZWUJWUCLMFIJ-UHFFFAOYSA-N -1 3 246.266 2.178 50 0 BEAAHM CCn1nc(C)c(C=Cc2nccc(=O)[n-]2)c1C ZINC000254508841 388809249 /nfs/dbraw/zinc/80/92/49/388809249.db2.gz ZBHREAREGDZHRR-WAYWQWQTSA-N -1 3 244.298 2.186 50 0 BEAAHM CCO[C@@H](CC)C(=O)Nc1ccccc1[O-] ZINC000095442658 388771168 /nfs/dbraw/zinc/77/11/68/388771168.db2.gz CQZHACWJVSTDBM-NSHDSACASA-N -1 3 223.272 2.146 50 0 BEAAHM CCOC(=O)[C@@H]1CC(=S)[N-]c2ccccc21 ZINC000065336797 170257246 /nfs/dbraw/zinc/25/72/46/170257246.db2.gz MBUHKOCHFHPXJK-SECBINFHSA-N -1 3 235.308 2.476 50 0 BEAAHM CCOC(=O)c1ccc2nc(Cl)[n-]c2c1 ZINC000044029770 170298326 /nfs/dbraw/zinc/29/83/26/170298326.db2.gz LVIQNMQUZOMYAX-UHFFFAOYSA-N -1 3 224.647 2.393 50 0 BEAAHM CCOC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000044029770 170298327 /nfs/dbraw/zinc/29/83/27/170298327.db2.gz LVIQNMQUZOMYAX-UHFFFAOYSA-N -1 3 224.647 2.393 50 0 BEAAHM CCOC(=O)c1cnc2cccc([O-])c2c1 ZINC000059870938 170302890 /nfs/dbraw/zinc/30/28/90/170302890.db2.gz FQICAMFONSQQAM-UHFFFAOYSA-N -1 3 217.224 2.117 50 0 BEAAHM CC[C@H](C)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000010030144 171344738 /nfs/dbraw/zinc/34/47/38/171344738.db2.gz GHZREYDCAKEYHR-ZETCQYMHSA-N -1 3 249.282 2.042 50 0 BEAAHM CCc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000013142477 172009311 /nfs/dbraw/zinc/00/93/11/172009311.db2.gz MKBGYAFFDQAUNU-UHFFFAOYSA-N -1 3 214.224 2.232 50 0 BEAAHM COc1ccc(C(=O)Nc2ncccc2[O-])cc1 ZINC000015948111 175064769 /nfs/dbraw/zinc/06/47/69/175064769.db2.gz WXNNVDZGDIVZAY-UHFFFAOYSA-N -1 3 244.250 2.048 50 0 BEAAHM COc1ccc(C2CC(=O)C=C([O-])C2)cc1OC ZINC000100014310 175085673 /nfs/dbraw/zinc/08/56/73/175085673.db2.gz IRKIDJHFWYGNFG-UHFFFAOYSA-N -1 3 248.278 2.110 50 0 BEAAHM COc1ccc2c([O-])c(C=O)ccc2c1 ZINC000034534924 175205346 /nfs/dbraw/zinc/20/53/46/175205346.db2.gz KOSSUHOZCLHUPB-UHFFFAOYSA-N -1 3 202.209 2.367 50 0 BEAAHM CCOc1ncc(C(F)(F)F)cc1[O-] ZINC000261494163 491106929 /nfs/dbraw/zinc/10/69/29/491106929.db2.gz RHQFJIYRNITNAJ-UHFFFAOYSA-N -1 3 207.151 2.205 50 0 BEAAHM Cc1c2ccc3c(c2oc1C(=O)[O-])OCCO3 ZINC000000186756 642750049 /nfs/dbraw/zinc/75/00/49/642750049.db2.gz RTXAOGGOJFFPHZ-UHFFFAOYSA-N -1 3 234.207 2.211 50 0 BEAAHM CC(C)(C)c1ccc([C@@H](N)C(=O)[O-])s1 ZINC000000191918 643073421 /nfs/dbraw/zinc/07/34/21/643073421.db2.gz XBWDLTVOXPCHEE-MRVPVSSYSA-N -1 3 213.302 2.130 50 0 BEAAHM Cc1ccnc(-c2nccc(C)c2[O-])c1 ZINC000034286077 1167567491 /nfs/dbraw/zinc/56/74/91/1167567491.db2.gz NXRMIHXTXPXGME-UHFFFAOYSA-N -1 3 200.241 2.466 50 0 BEAAHM CC[C@H]1C=CCN1C(=O)Cc1ccc([O-])c(F)c1 ZINC001506401499 988773757 /nfs/dbraw/zinc/77/37/57/988773757.db2.gz ITWJHHWOQIENDH-NSHDSACASA-N -1 3 249.285 2.251 50 0 BEAAHM Cc1cc(O)cc([O-])c1Br ZINC000033505764 178199754 /nfs/dbraw/zinc/19/97/54/178199754.db2.gz GLJLCZSVSWEONA-UHFFFAOYSA-N -1 3 203.035 2.169 50 0 BEAAHM CSc1nnc([N-]C(=O)c2ccco2)s1 ZINC000000364057 342685163 /nfs/dbraw/zinc/68/51/63/342685163.db2.gz OEGYSMUYNKDGCN-UHFFFAOYSA-N -1 3 241.297 2.105 50 0 BEAAHM COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000000609230 342690941 /nfs/dbraw/zinc/69/09/41/342690941.db2.gz SBXQRIDZIXLNSM-UHFFFAOYSA-N -1 3 222.240 2.145 50 0 biogenic BEAAHM COc1cc(/C=C(/C)[N+](=O)[O-])ccc1[O-] ZINC000001666698 342707494 /nfs/dbraw/zinc/70/74/94/342707494.db2.gz FDLWTEUMNRJFCS-ALCCZGGFSA-N -1 3 209.201 2.038 50 0 in-vitro BEAAHM CCN(CC)Cc1cc(C(=O)[O-])c(C)o1 ZINC000002225854 342717029 /nfs/dbraw/zinc/71/70/29/342717029.db2.gz BTWYDFQXKGAWDB-UHFFFAOYSA-N -1 3 211.261 2.128 50 0 BEAAHM O=C1CCc2c1c([O-])ccc2Br ZINC000004014536 342740686 /nfs/dbraw/zinc/74/06/86/342740686.db2.gz ZTWBCFVYMDBPPD-UHFFFAOYSA-N -1 3 227.057 2.284 50 0 in-vitro BEAAHM N[C@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC000002582453 342725583 /nfs/dbraw/zinc/72/55/83/342725583.db2.gz BIILIFHAKJGBSB-ZETCQYMHSA-N -1 3 220.055 2.078 50 0 biogenic BEAAHM O=C([O-])[C@H]1CCCCN1Cc1cccs1 ZINC000003755723 342737471 /nfs/dbraw/zinc/73/74/71/342737471.db2.gz FHNOGNNMKHCMOM-SNVBAGLBSA-N -1 3 225.313 2.187 50 0 BEAAHM CCCCS(=O)(=O)[N-]c1ccccc1OC ZINC000005259977 342760918 /nfs/dbraw/zinc/76/09/18/342760918.db2.gz WSGDJHLDZINPRB-UHFFFAOYSA-N -1 3 243.328 2.237 50 0 BEAAHM Cc1cc(=O)[n-]c(Nc2cccc(Cl)c2)n1 ZINC000005625863 342767534 /nfs/dbraw/zinc/76/75/34/342767534.db2.gz VCJYAOFVMTZRMJ-UHFFFAOYSA-N -1 3 235.674 2.475 50 0 BEAAHM O=c1cc(C(F)(F)F)nc(-c2ccccc2)[n-]1 ZINC000008580033 342800928 /nfs/dbraw/zinc/80/09/28/342800928.db2.gz SMUCGWAIODOUCG-UHFFFAOYSA-N -1 3 240.184 2.456 50 0 BEAAHM Cc1ccc([O-])c(C(=O)NCCC(C)C)c1 ZINC000012912353 342860887 /nfs/dbraw/zinc/86/08/87/342860887.db2.gz XWTOMSVPPBCLNQ-UHFFFAOYSA-N -1 3 221.300 2.477 50 0 BEAAHM O=C([O-])c1ccc(CNc2ccncc2)cc1 ZINC000019518311 342951042 /nfs/dbraw/zinc/95/10/42/342951042.db2.gz ZJJLFCGQWMKQPM-UHFFFAOYSA-N -1 3 228.251 2.392 50 0 BEAAHM CCCCN(C)C(=O)c1ccc(OC)cc1[O-] ZINC000019838858 342959338 /nfs/dbraw/zinc/95/93/38/342959338.db2.gz OCDXSCINJLCUCC-UHFFFAOYSA-N -1 3 237.299 2.273 50 0 BEAAHM Nc1ccc(-c2nc3cnccc3o2)c([O-])c1 ZINC000020158685 342973236 /nfs/dbraw/zinc/97/32/36/342973236.db2.gz FKAPVCZPWYBUSY-UHFFFAOYSA-N -1 3 227.223 2.178 50 0 BEAAHM O=C(Nc1cc(F)ccc1[O-])c1cc[nH]c1 ZINC000174905639 362005593 /nfs/dbraw/zinc/00/55/93/362005593.db2.gz VPACERLPKRPEFF-UHFFFAOYSA-N -1 3 220.203 2.112 50 0 BEAAHM CCOC(=O)/C=C/c1cc(F)ccc1[O-] ZINC000034130977 343265042 /nfs/dbraw/zinc/26/50/42/343265042.db2.gz WPJUITWUKANQHJ-ZZXKWVIFSA-N -1 3 210.204 2.108 50 0 BEAAHM C[C@H](CCc1ccc(CN)s1)CC(=O)[O-] ZINC000003172406 343272920 /nfs/dbraw/zinc/27/29/20/343272920.db2.gz FXUQWQJZPOBVIO-MRVPVSSYSA-N -1 3 227.329 2.250 50 0 BEAAHM CC(C)(C)c1cccc2c1[N-]C(=O)C2=O ZINC000039198717 187263691 /nfs/dbraw/zinc/26/36/91/187263691.db2.gz PGFXVLYLDZCGJU-UHFFFAOYSA-N -1 3 203.241 2.119 50 0 BEAAHM O=C1CCCc2[nH]nc(-c3ccc([O-])cc3)c21 ZINC000000106117 344248084 /nfs/dbraw/zinc/24/80/84/344248084.db2.gz RWMIEITUMUCUQC-UHFFFAOYSA-N -1 3 228.251 2.301 50 0 BEAAHM CCO[N-]C(=O)CCc1c[nH]c2ccc(C)cc12 ZINC000072848972 344376530 /nfs/dbraw/zinc/37/65/30/344376530.db2.gz BEJXFOPDSUHOAM-UHFFFAOYSA-N -1 3 246.310 2.477 50 0 BEAAHM Nc1ccc2oc(-c3ccc(N)cc3[O-])nc2c1 ZINC000000192348 344617917 /nfs/dbraw/zinc/61/79/17/344617917.db2.gz KXOUWRYSBDTFCY-UHFFFAOYSA-N -1 3 241.250 2.365 50 0 BEAAHM Nc1cc(Cl)cc(Br)c1[O-] ZINC000034577421 537870139 /nfs/dbraw/zinc/87/01/39/537870139.db2.gz ISKCLWHHJKNMKI-UHFFFAOYSA-N -1 3 222.469 2.390 50 0 BEAAHM O=[N+]([O-])c1ccc[n-]c1=NNc1ccccc1 ZINC000005331843 346189889 /nfs/dbraw/zinc/18/98/89/346189889.db2.gz FVBQPQIDICOLIY-UHFFFAOYSA-N -1 3 230.227 2.429 50 0 BEAAHM Cc1[n-]oc(=O)c1C=Nc1cccc(C)c1 ZINC000005588208 346266048 /nfs/dbraw/zinc/26/60/48/346266048.db2.gz MYTNWVFVCJAUMZ-XFFZJAGNSA-N -1 3 216.240 2.224 50 0 BEAAHM Cc1cccc(CN2CC=C(C(=O)[O-])CC2)c1 ZINC000021365141 179074236 /nfs/dbraw/zinc/07/42/36/179074236.db2.gz DQZRUPYVNPBNHP-UHFFFAOYSA-N -1 3 231.295 2.212 50 0 BEAAHM Cc1cccc([O-])c1NC(=O)[C@H]1CC1(F)F ZINC000295068755 179159786 /nfs/dbraw/zinc/15/97/86/179159786.db2.gz ZVNXUUCZSNELKR-SSDOTTSWSA-N -1 3 227.210 2.294 50 0 BEAAHM Cc1csc(C(=O)[N-]c2cnoc2)c1 ZINC000075170801 179767159 /nfs/dbraw/zinc/76/71/59/179767159.db2.gz UQDNFRKFXLPODK-UHFFFAOYSA-N -1 3 208.242 2.297 50 0 BEAAHM Cc1ncc2c(c1[O-])CO[C@@H](C(C)C)OC2 ZINC000000088432 180178136 /nfs/dbraw/zinc/17/81/36/180178136.db2.gz JTDBGJWBSDBUQB-LBPRGKRZSA-N -1 3 223.272 2.125 50 0 BEAAHM N#CNN=c1[n-]cc(C(F)(F)F)cc1Cl ZINC000003133230 188335758 /nfs/dbraw/zinc/33/57/58/188335758.db2.gz YBCRWYLLNHLCJE-UHFFFAOYSA-N -1 3 236.584 2.151 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccccc2F)S1 ZINC000017028451 188348027 /nfs/dbraw/zinc/34/80/27/188348027.db2.gz HWSHSFNYTZXIGL-YVMONPNESA-N -1 3 223.228 2.150 50 0 BEAAHM Fc1cc(-c2nnn[n-]2)cc(C(F)(F)F)c1 ZINC000002523088 368368224 /nfs/dbraw/zinc/36/82/24/368368224.db2.gz AUWAJKSIVFUQBM-UHFFFAOYSA-N -1 3 232.140 2.025 50 0 BEAAHM Fc1cc(-c2nn[n-]n2)cc(C(F)(F)F)c1 ZINC000002523088 368368228 /nfs/dbraw/zinc/36/82/28/368368228.db2.gz AUWAJKSIVFUQBM-UHFFFAOYSA-N -1 3 232.140 2.025 50 0 BEAAHM CCOC(=O)c1cc([O-])cc2c1ccn2C(C)=O ZINC000019928671 368373375 /nfs/dbraw/zinc/37/33/75/368373375.db2.gz VOJLOAJUEZQHRT-UHFFFAOYSA-N -1 3 247.250 2.184 50 0 BEAAHM [O-]C(=C[C@H](O)C(F)(F)F)c1ccccc1 ZINC000026842646 182023560 /nfs/dbraw/zinc/02/35/60/182023560.db2.gz LGRAOIBBJUNFDG-VIFPVBQESA-N -1 3 218.174 2.183 50 0 BEAAHM O=C(NC1CCCC1)c1ccc([O-])cc1 ZINC000019837252 182111135 /nfs/dbraw/zinc/11/11/35/182111135.db2.gz BVWFBIGOEVEUIM-UHFFFAOYSA-N -1 3 205.257 2.065 50 0 BEAAHM CC(C)c1nc(CN2CCC[C@H](C)C2)cc(=O)[n-]1 ZINC000041362682 374136369 /nfs/dbraw/zinc/13/63/69/374136369.db2.gz ZXMWARBRAZJNKV-NSHDSACASA-N -1 3 249.358 2.125 50 0 BEAAHM CC(C)Cc1nn2c([n-]1)c1ccccc1nc2=O ZINC000009940312 374260354 /nfs/dbraw/zinc/26/03/54/374260354.db2.gz NLVBLYDJIKODSF-UHFFFAOYSA-N -1 3 242.282 2.182 50 0 BEAAHM [O-]C(=NOCc1ccccc1)Nc1cccnc1 ZINC000036387073 182283648 /nfs/dbraw/zinc/28/36/48/182283648.db2.gz PPRZQDISYQAOSU-UHFFFAOYSA-N -1 3 243.266 2.335 50 0 BEAAHM O=C([N-]OCc1ccccc1)Nc1cccnc1 ZINC000036387073 182283651 /nfs/dbraw/zinc/28/36/51/182283651.db2.gz PPRZQDISYQAOSU-UHFFFAOYSA-N -1 3 243.266 2.335 50 0 BEAAHM O=C(Nc1ncccc1[O-])c1cc(Cl)c[nH]1 ZINC000065517594 182399082 /nfs/dbraw/zinc/39/90/82/182399082.db2.gz YUWMLEHIBZCAAO-UHFFFAOYSA-N -1 3 237.646 2.021 50 0 BEAAHM O=c1cc(-c2ccc(Cl)cc2)oc(=O)[n-]1 ZINC000000142710 183010445 /nfs/dbraw/zinc/01/04/45/183010445.db2.gz AURXOSYGQCITQF-UHFFFAOYSA-N -1 3 223.615 2.061 50 0 BEAAHM [O-]c1cc(Br)c(Cl)cc1CO ZINC000036075276 183162034 /nfs/dbraw/zinc/16/20/34/183162034.db2.gz HDKKKPSFLVOGRQ-UHFFFAOYSA-N -1 3 237.480 2.300 50 0 BEAAHM O=c1cc(C(F)(F)F)nc(-c2cccnc2)[n-]1 ZINC000015986877 183256870 /nfs/dbraw/zinc/25/68/70/183256870.db2.gz AXOWDDVEWIYBFK-UHFFFAOYSA-N -1 3 241.172 2.263 50 0 BEAAHM Cn1nccc1-c1cc(Cl)ccc1[O-] ZINC000066055053 383844048 /nfs/dbraw/zinc/84/40/48/383844048.db2.gz ITYOFLWVECCKGF-UHFFFAOYSA-N -1 3 208.648 2.446 50 0 BEAAHM CCC[C@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000000611327 383877751 /nfs/dbraw/zinc/87/77/51/383877751.db2.gz MJAFVJNGXSIHLG-QMMMGPOBSA-N -1 3 233.358 2.215 50 0 BEAAHM CC(C)c1cc(=O)[n-]c(C2(N)CCCCC2)n1 ZINC000068577004 383999021 /nfs/dbraw/zinc/99/90/21/383999021.db2.gz LORXODRSKZVBNL-UHFFFAOYSA-N -1 3 235.331 2.011 50 0 BEAAHM O=C([O-])C1CCN(Cc2ccccc2F)CC1 ZINC000003747660 384024905 /nfs/dbraw/zinc/02/49/05/384024905.db2.gz AXIKZGILESDOKQ-UHFFFAOYSA-N -1 3 237.274 2.122 50 0 BEAAHM CCc1ccc(Nc2nc([O-])cs2)cc1 ZINC000006134911 384145875 /nfs/dbraw/zinc/14/58/75/384145875.db2.gz JKRDDHFKLXVHGF-UHFFFAOYSA-N -1 3 220.297 2.290 50 0 BEAAHM COC(=O)c1cc2c(Cl)[n-]c(Cl)nc-2n1 ZINC000094568711 384303939 /nfs/dbraw/zinc/30/39/39/384303939.db2.gz YUMMTTBFLHJEMC-UHFFFAOYSA-N -1 3 246.053 2.051 50 0 BEAAHM COC(=O)c1cc2c(Cl)nc(Cl)[n-]c-2n1 ZINC000094568711 384303943 /nfs/dbraw/zinc/30/39/43/384303943.db2.gz YUMMTTBFLHJEMC-UHFFFAOYSA-N -1 3 246.053 2.051 50 0 BEAAHM COC(=O)c1cc2c([n-]1)nc(Cl)nc2Cl ZINC000094568711 384303945 /nfs/dbraw/zinc/30/39/45/384303945.db2.gz YUMMTTBFLHJEMC-UHFFFAOYSA-N -1 3 246.053 2.051 50 0 BEAAHM O=C([O-])COc1ccccc1CN1CCCCC1 ZINC000016941956 384472893 /nfs/dbraw/zinc/47/28/93/384472893.db2.gz XVPDUPMPYCFUQM-UHFFFAOYSA-N -1 3 249.310 2.136 50 0 BEAAHM CCc1ccc([O-])c(C(=O)Nc2nncs2)c1 ZINC000072055118 384674875 /nfs/dbraw/zinc/67/48/75/384674875.db2.gz YRMCHIREAZCVKP-UHFFFAOYSA-N -1 3 249.295 2.058 50 0 BEAAHM O=C([O-])CCCNCc1ccccc1Cl ZINC000021953166 384710331 /nfs/dbraw/zinc/71/03/31/384710331.db2.gz IQTZERJEHVOFSW-UHFFFAOYSA-N -1 3 227.691 2.294 50 0 BEAAHM CCC[C@@](C)(O)C(=O)Nc1ccc([O-])cc1F ZINC000119568744 384727737 /nfs/dbraw/zinc/72/77/37/384727737.db2.gz NJMCGJDUEMHDLF-GFCCVEGCSA-N -1 3 241.262 2.021 50 0 BEAAHM Cc1nc(-c2ccc(Cl)nc2)[n-]c(=O)c1C ZINC000057218761 384931788 /nfs/dbraw/zinc/93/17/88/384931788.db2.gz HFEWMDDRXCGWSG-UHFFFAOYSA-N -1 3 235.674 2.102 50 0 BEAAHM O=c1cc(-c2ccc(Cl)cc2)nc[n-]1 ZINC000096530913 385287020 /nfs/dbraw/zinc/28/70/20/385287020.db2.gz CWNYBSFKUYMXCM-UHFFFAOYSA-N -1 3 206.632 2.090 50 0 BEAAHM Cc1cc(C(=O)[N-]c2nc3c(s2)CCC3)on1 ZINC000012422402 385907813 /nfs/dbraw/zinc/90/78/13/385907813.db2.gz GYAYJWOKONJQAQ-UHFFFAOYSA-N -1 3 249.295 2.181 50 0 BEAAHM Cc1cc(C)c2c(c1)CN(CCC(=O)[O-])CC2 ZINC000263035967 385918874 /nfs/dbraw/zinc/91/88/74/385918874.db2.gz VFCNTVPIDAYUSC-UHFFFAOYSA-N -1 3 233.311 2.136 50 0 BEAAHM Cc1cc(C(=O)[O-])cc(NCC(F)(F)F)n1 ZINC000166401252 386900715 /nfs/dbraw/zinc/90/07/15/386900715.db2.gz OGSYSJBFLBYQMW-UHFFFAOYSA-N -1 3 234.177 2.062 50 0 BEAAHM CC(=O)c1ccc(-c2cc(=O)[n-]c(C)n2)cc1 ZINC000426388538 387563070 /nfs/dbraw/zinc/56/30/70/387563070.db2.gz SCXVYJUWUSURLE-UHFFFAOYSA-N -1 3 228.251 2.360 50 0 BEAAHM CC(C)C[C@@H](C)NC(=O)c1cc([O-])cc(O)c1 ZINC000152855256 388371933 /nfs/dbraw/zinc/37/19/33/388371933.db2.gz AKBCVYGAELOFNR-SECBINFHSA-N -1 3 237.299 2.262 50 0 BEAAHM CC(C)CC[N-]S(=O)(=O)c1cccs1 ZINC000003353395 388374923 /nfs/dbraw/zinc/37/49/23/388374923.db2.gz NOEXIRUDKNVCLV-UHFFFAOYSA-N -1 3 233.358 2.073 50 0 BEAAHM O=C([N-]c1nnc(C2CC2)s1)c1ccco1 ZINC000003552743 388382783 /nfs/dbraw/zinc/38/27/83/388382783.db2.gz JHIZJFHSCGTTFR-UHFFFAOYSA-N -1 3 235.268 2.261 50 0 BEAAHM O=C([O-])CCN1CC=C(c2ccccc2)CC1 ZINC000090694838 388474486 /nfs/dbraw/zinc/47/44/86/388474486.db2.gz FUNOCOFRUROSPL-UHFFFAOYSA-N -1 3 231.295 2.250 50 0 BEAAHM Cc1cc(C(=O)[O-])c(C)n1-c1ccncc1 ZINC000022223940 388697431 /nfs/dbraw/zinc/69/74/31/388697431.db2.gz ZQWLJAWEADFIJE-UHFFFAOYSA-N -1 3 216.240 2.187 50 0 BEAAHM CC[C@@H](C)OCC(=O)Nc1c(C)cccc1[O-] ZINC000095995395 388801207 /nfs/dbraw/zinc/80/12/07/388801207.db2.gz LRNXTEKPRMHCNJ-SNVBAGLBSA-N -1 3 237.299 2.454 50 0 BEAAHM COC(=O)c1[n-]c2cc(Cl)ccc2c1C=O ZINC000008378129 397934288 /nfs/dbraw/zinc/93/42/88/397934288.db2.gz GKXMWERDCUFMMP-UHFFFAOYSA-N -1 3 237.642 2.420 50 0 BEAAHM c1coc(C[N-]c2nnc([C@@H]3CCCO3)o2)c1 ZINC000170592196 397998486 /nfs/dbraw/zinc/99/84/86/397998486.db2.gz XQSYWILXHWEQQN-VIFPVBQESA-N -1 3 235.243 2.126 50 0 BEAAHM CC(C)[C@@H](C)CC(=O)Nc1ncccc1[O-] ZINC000069369001 167358739 /nfs/dbraw/zinc/35/87/39/167358739.db2.gz KDGRIDAMZGUNIO-VIFPVBQESA-N -1 3 222.288 2.408 50 0 BEAAHM CC[C@H](C)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000013939016 171345457 /nfs/dbraw/zinc/34/54/57/171345457.db2.gz UTOWMFMGBMRCDI-ZETCQYMHSA-N -1 3 249.282 2.042 50 0 BEAAHM CN1CCC[C@H](c2ccccc2C(=O)[O-])C1 ZINC000075906313 173048712 /nfs/dbraw/zinc/04/87/12/173048712.db2.gz SWOHKJZHILEBHO-JTQLQIEISA-N -1 3 219.284 2.194 50 0 BEAAHM COc1c2ccoc2cc([O-])c1C(C)=O ZINC000013560647 174919166 /nfs/dbraw/zinc/91/91/66/174919166.db2.gz JGNYBYBMPAOPJD-UHFFFAOYSA-N -1 3 206.197 2.350 50 0 BEAAHM COc1cccc(-c2cc(=O)[n-]c(=S)[nH]2)c1 ZINC000019942596 175233604 /nfs/dbraw/zinc/23/36/04/175233604.db2.gz NKGFCNNAZAKQTQ-UHFFFAOYSA-N -1 3 234.280 2.108 50 0 BEAAHM COc1ccnc(Sc2ccc([O-])cc2)n1 ZINC000069704030 175368893 /nfs/dbraw/zinc/36/88/93/175368893.db2.gz PXQMODOVCGZPEJ-UHFFFAOYSA-N -1 3 234.280 2.342 50 0 BEAAHM C[C@@H](NCc1c(F)cccc1Cl)C(=O)[O-] ZINC000019787723 175896422 /nfs/dbraw/zinc/89/64/22/175896422.db2.gz RZDVELFLKLIEGH-ZCFIWIBFSA-N -1 3 231.654 2.042 50 0 BEAAHM CC(=O)c1ccc(Br)cc1[O-] ZINC000002585998 518300129 /nfs/dbraw/zinc/30/01/29/518300129.db2.gz LQCMMXGKEGWUIM-UHFFFAOYSA-N -1 3 215.046 2.357 50 0 BEAAHM CCCCc1c(C)nc(N2CCCCC2)[n-]c1=O ZINC000022449142 535077598 /nfs/dbraw/zinc/07/75/98/535077598.db2.gz UQZUXRDOALPQEP-UHFFFAOYSA-N -1 3 249.358 2.411 50 0 BEAAHM Cn1cc(-c2ccc([O-])c(-c3ccno3)c2)cn1 ZINC000032581034 641388222 /nfs/dbraw/zinc/38/82/22/641388222.db2.gz JHFWOIQJZLJVNE-UHFFFAOYSA-N -1 3 241.250 2.448 50 0 BEAAHM Cc1ccc(-c2nnc3ccc(=S)[n-]n32)cc1 ZINC000070635262 178342759 /nfs/dbraw/zinc/34/27/59/178342759.db2.gz RJICKZQTFDKDJN-UHFFFAOYSA-N -1 3 242.307 2.388 50 0 BEAAHM CCCC(=O)c1ccc(NC(C)=O)cc1[O-] ZINC000000105283 342674665 /nfs/dbraw/zinc/67/46/65/342674665.db2.gz RSBIKRQPSYDRFZ-UHFFFAOYSA-N -1 3 221.256 2.333 50 0 BEAAHM N[C@H](C(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000002527716 342722677 /nfs/dbraw/zinc/72/26/77/342722677.db2.gz NHRIRGQUPAYPDT-ZETCQYMHSA-N -1 3 220.055 2.078 50 0 BEAAHM COc1cc([O-])c(C(C)=O)cc1Br ZINC000003198416 342731542 /nfs/dbraw/zinc/73/15/42/342731542.db2.gz KFFNBIVASILHIH-UHFFFAOYSA-N -1 3 245.072 2.366 50 0 BEAAHM CCCCc1c(C)nc(N2CCCC2)[n-]c1=O ZINC000008648776 342801391 /nfs/dbraw/zinc/80/13/91/342801391.db2.gz QCPJEEIERYUAOK-UHFFFAOYSA-N -1 3 235.331 2.021 50 0 BEAAHM CCC(CC)[N-]S(=O)(=O)c1cccs1 ZINC000006725866 168389605 /nfs/dbraw/zinc/38/96/05/168389605.db2.gz OILUFRTZRYVFKZ-UHFFFAOYSA-N -1 3 233.358 2.215 50 0 BEAAHM O=c1cc(CN2CCCC2)c2ccc([O-])cc2o1 ZINC000007380973 342791080 /nfs/dbraw/zinc/79/10/80/342791080.db2.gz UJVZAUBWPMKTOP-UHFFFAOYSA-N -1 3 245.278 2.094 50 0 BEAAHM O=c1[n-]c(-c2ccco2)nc2ccccc21 ZINC000017042772 342919740 /nfs/dbraw/zinc/91/97/40/342919740.db2.gz CHGWPLSMDGRLPO-UHFFFAOYSA-N -1 3 212.208 2.183 50 0 biogenic BEAAHM CC(C)Cc1ccc([C@@](C)(N)C(=O)[O-])cc1 ZINC000019485862 342949754 /nfs/dbraw/zinc/94/97/54/342949754.db2.gz NNPRIWDPKFSCHG-CYBMUJFWSA-N -1 3 221.300 2.144 50 0 BEAAHM CCN(C(=O)c1ccc(C)cc1[O-])C1CC1 ZINC000032760926 343242267 /nfs/dbraw/zinc/24/22/67/343242267.db2.gz FGPSTLYYSXOTAE-UHFFFAOYSA-N -1 3 219.284 2.325 50 0 BEAAHM Cc1oc2ccc(Br)cc2c1[O-] ZINC000105738341 344163713 /nfs/dbraw/zinc/16/37/13/344163713.db2.gz PHMGSVNWPDXFLL-YFKPBYRVSA-N -1 3 227.057 2.413 50 0 BEAAHM CC(C)COc1ncc([O-])cc1Cl ZINC000097758474 187289941 /nfs/dbraw/zinc/28/99/41/187289941.db2.gz ILOUKZPAZLUKOB-UHFFFAOYSA-N -1 3 201.653 2.475 50 0 BEAAHM Cc1cccc(Nc2nc([O-])cs2)c1C ZINC000001413675 346444482 /nfs/dbraw/zinc/44/44/82/346444482.db2.gz VGBTWQQHKDFHRG-UHFFFAOYSA-N -1 3 220.297 2.345 50 0 BEAAHM CC[C@@H](C)NC(=O)c1cc(C)ccc1[O-] ZINC000019837175 347360474 /nfs/dbraw/zinc/36/04/74/347360474.db2.gz ZNPWZSLSDMFLIV-SECBINFHSA-N -1 3 207.273 2.229 50 0 BEAAHM CC(C)(C)c1ccc([C@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000003270844 188275746 /nfs/dbraw/zinc/27/57/46/188275746.db2.gz JKYLQCKSQSXCHN-AWEZNQCLSA-N -1 3 246.310 2.039 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2cccc(F)c2)S1 ZINC000012407294 188340383 /nfs/dbraw/zinc/34/03/83/188340383.db2.gz FHRKKLBIQCOIMF-YVMONPNESA-N -1 3 223.228 2.150 50 0 BEAAHM Cc1o[n-]c(=NC(=O)c2ccoc2C2CC2)c1C ZINC000334659824 354456564 /nfs/dbraw/zinc/45/65/64/354456564.db2.gz GMJFCLRFNNBRAC-UHFFFAOYSA-N -1 3 246.266 2.436 50 0 BEAAHM O=C1C=C([O-])[C@@H]2c3ccccc3CC[C@@H]2C1 ZINC000045027558 356372316 /nfs/dbraw/zinc/37/23/16/356372316.db2.gz WULHCTYABJYDEK-YGRLFVJLSA-N -1 3 214.264 2.265 50 0 BEAAHM C[C@@H]1CC[C@@H](C(=O)Nc2cc([O-])cc(F)c2)O1 ZINC000095450289 538605725 /nfs/dbraw/zinc/60/57/25/538605725.db2.gz ZTASEZBMIDZFTR-HQJQHLMTSA-N -1 3 239.246 2.037 50 0 BEAAHM C[C@@H]1CC[C@H](C(=O)Nc2cc([O-])cc(F)c2)O1 ZINC000095450287 538607134 /nfs/dbraw/zinc/60/71/34/538607134.db2.gz ZTASEZBMIDZFTR-RDDDGLTNSA-N -1 3 239.246 2.037 50 0 BEAAHM Nc1ccc(NC(=O)c2ccccc2)c([O-])c1 ZINC000001596948 356987599 /nfs/dbraw/zinc/98/75/99/356987599.db2.gz XBSZSDGIVSNDOF-UHFFFAOYSA-N -1 3 228.251 2.227 50 0 BEAAHM CCn1cc(C(=O)Nc2cc(F)ccc2[O-])cn1 ZINC000079014387 359981780 /nfs/dbraw/zinc/98/17/80/359981780.db2.gz BDGUOYLGSBJKIZ-UHFFFAOYSA-N -1 3 249.245 2.000 50 0 BEAAHM C[C@@H](C(=O)[O-])N1CCc2ccc(Cl)cc2C1 ZINC000082791313 491155043 /nfs/dbraw/zinc/15/50/43/491155043.db2.gz XJUWWICONBBZQF-QMMMGPOBSA-N -1 3 239.702 2.171 50 0 BEAAHM O=C(NCc1ccc(F)cc1)c1ccc([O-])cc1 ZINC000006787443 182250345 /nfs/dbraw/zinc/25/03/45/182250345.db2.gz QMHPNGHNRMNQDG-UHFFFAOYSA-N -1 3 245.253 2.461 50 0 BEAAHM CO[N-]C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000009836394 374250146 /nfs/dbraw/zinc/25/01/46/374250146.db2.gz IGZRMGLSFNEPCD-UHFFFAOYSA-N -1 3 234.082 2.214 50 0 BEAAHM O=C(N[C@@H]1CC[C@H](F)C1)c1cccc([O-])c1 ZINC000336432111 182311403 /nfs/dbraw/zinc/31/14/03/182311403.db2.gz PVVPYSRVMFTSNJ-VHSXEESVSA-N -1 3 223.247 2.013 50 0 BEAAHM O=C(Nc1ccc(Cl)cc1[O-])[C@@H]1CCCO1 ZINC000096484157 182354210 /nfs/dbraw/zinc/35/42/10/182354210.db2.gz KLGNXSWHPGNCED-JTQLQIEISA-N -1 3 241.674 2.163 50 0 BEAAHM O=C(Nc1ccc([O-])cc1Cl)NC1CC1 ZINC000059692735 182361525 /nfs/dbraw/zinc/36/15/25/182361525.db2.gz QVPZNUIZEVRITP-UHFFFAOYSA-N -1 3 226.663 2.330 50 0 BEAAHM O=c1ccnc(Nc2cccc(Cl)c2)[n-]1 ZINC000001906242 183005009 /nfs/dbraw/zinc/00/50/09/183005009.db2.gz YBOHNQNCXZWDSL-UHFFFAOYSA-N -1 3 221.647 2.167 50 0 BEAAHM O=c1ccnc(-c2cccc(C(F)(F)F)c2)[n-]1 ZINC000036882084 183005732 /nfs/dbraw/zinc/00/57/32/183005732.db2.gz LZFFMRSTLMMQPT-UHFFFAOYSA-N -1 3 240.184 2.456 50 0 BEAAHM [O-]c1ccc(F)c(I)c1 ZINC000088342653 183273957 /nfs/dbraw/zinc/27/39/57/183273957.db2.gz QMDMLMOPLZBFTC-UHFFFAOYSA-N -1 3 237.999 2.136 50 0 BEAAHM [O-]c1cnc(-c2ccc(-c3cn[nH]c3)cc2)nc1 ZINC000032587126 183305845 /nfs/dbraw/zinc/30/58/45/183305845.db2.gz GHNGTPMMCSTZQR-UHFFFAOYSA-N -1 3 238.250 2.239 50 0 BEAAHM S=c1nncc(-c2ccc(Cl)cc2)[n-]1 ZINC000020096074 183316420 /nfs/dbraw/zinc/31/64/20/183316420.db2.gz CYPKWUXCYMZWGH-UHFFFAOYSA-N -1 3 223.688 2.481 50 0 BEAAHM O=C1c2ccccc2C(=O)N1c1ccccc1[O-] ZINC000000148440 383833205 /nfs/dbraw/zinc/83/32/05/383833205.db2.gz JLBSEGLKCFPNGS-UHFFFAOYSA-N -1 3 239.230 2.193 50 0 BEAAHM CN[C@H](C(=O)[O-])c1c(Cl)cccc1Cl ZINC000037180891 383954311 /nfs/dbraw/zinc/95/43/11/383954311.db2.gz XTGACMQDOADNHH-QMMMGPOBSA-N -1 3 234.082 2.339 50 0 biogenic BEAAHM Cc1cc([N-]C(=O)c2cc(CC(C)C)on2)no1 ZINC000002498105 383966696 /nfs/dbraw/zinc/96/66/96/383966696.db2.gz ARUFARLPAYCTLL-UHFFFAOYSA-N -1 3 249.270 2.422 50 0 aggregator BEAAHM Cc1cc([N-]C(=O)c2cc(C3CC3)on2)no1 ZINC000002497980 383967678 /nfs/dbraw/zinc/96/76/78/383967678.db2.gz GAPDGVAUSNJJHP-UHFFFAOYSA-N -1 3 233.227 2.101 50 0 BEAAHM O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccccc1[O-] ZINC000012408907 384319640 /nfs/dbraw/zinc/31/96/40/384319640.db2.gz QHOUAEQAWXAJBD-UWVGGRQHSA-N -1 3 245.278 2.072 50 0 BEAAHM Cc1c(C(=O)[O-])ccc2cnc(C3CC3)n21 ZINC000095221021 384368562 /nfs/dbraw/zinc/36/85/62/384368562.db2.gz GEEJJJDJRQFITF-UHFFFAOYSA-N -1 3 216.240 2.218 50 0 BEAAHM CC[C@@H](C)N(CC)C(=O)c1ccc2n[n-]nc2c1 ZINC000067868780 384395505 /nfs/dbraw/zinc/39/55/05/384395505.db2.gz FNMDZRSPJNTWQN-SECBINFHSA-N -1 3 246.314 2.219 50 0 BEAAHM CCO[N-]C(=O)CCc1c[nH]c2ccccc12 ZINC000024969589 384837984 /nfs/dbraw/zinc/83/79/84/384837984.db2.gz DWBTXOVNWSQWSP-UHFFFAOYSA-N -1 3 232.283 2.168 50 0 BEAAHM C[C@@H]1c2ccccc2CCN1CCC(=O)[O-] ZINC000089941515 385210960 /nfs/dbraw/zinc/21/09/60/385210960.db2.gz MYLNJKDJGSTGEQ-SNVBAGLBSA-N -1 3 219.284 2.080 50 0 BEAAHM O=C1[N-]C(=O)c2cc(Oc3ccccc3)ccc21 ZINC000000360347 386328934 /nfs/dbraw/zinc/32/89/34/386328934.db2.gz ADMMGQSIWCCWJV-UHFFFAOYSA-N -1 3 239.230 2.363 50 0 BEAAHM O=c1[n-]c(-c2ccon2)nc2ccc(Cl)cc12 ZINC000074797507 387192508 /nfs/dbraw/zinc/19/25/08/387192508.db2.gz FWSXRMQGWBJZEG-UHFFFAOYSA-N -1 3 247.641 2.232 50 0 BEAAHM CCO[N-]C(=O)CCc1ccc([C@H]2C[C@H]2C)o1 ZINC000040476695 387420849 /nfs/dbraw/zinc/42/08/49/387420849.db2.gz VKSQOZWFRYXPCR-KOLCDFICSA-N -1 3 237.299 2.403 50 0 BEAAHM CCCCN(CC)C(=O)c1ccc2n[n-]nc2c1 ZINC000071794574 388114024 /nfs/dbraw/zinc/11/40/24/388114024.db2.gz DHNNNRZZJHZNPX-UHFFFAOYSA-N -1 3 246.314 2.220 50 0 BEAAHM CCNC(=S)Nc1ccc([O-])c(Cl)c1 ZINC000016971303 170106140 /nfs/dbraw/zinc/10/61/40/170106140.db2.gz PBTONHXJZJYLPV-UHFFFAOYSA-N -1 3 230.720 2.352 50 0 BEAAHM CCOC(=O)c1c(C)oc2ccc([O-])c(C=O)c21 ZINC000000308051 170288584 /nfs/dbraw/zinc/28/85/84/170288584.db2.gz OUXNDIQLXWIOGJ-UHFFFAOYSA-N -1 3 248.234 2.436 50 0 BEAAHM CCOC(=O)c1cc2ccnc(Cl)c2[n-]1 ZINC000091682322 170294035 /nfs/dbraw/zinc/29/40/35/170294035.db2.gz BBYNLXLFZMEYIO-UHFFFAOYSA-N -1 3 224.647 2.393 50 0 BEAAHM CCO[N-]C(=O)Cc1cccc(C(F)(F)F)c1 ZINC000040476685 170462753 /nfs/dbraw/zinc/46/27/53/170462753.db2.gz MIIHDBBMMLRIDA-UHFFFAOYSA-N -1 3 247.216 2.316 50 0 BEAAHM COc1c([O-])c(F)ccc1Br ZINC000042750076 174917803 /nfs/dbraw/zinc/91/78/03/174917803.db2.gz WEIXCZVNHCCENH-UHFFFAOYSA-N -1 3 221.025 2.302 50 0 BEAAHM COc1ccc(C(=O)N2CCCCCC2)c([O-])c1 ZINC000012941947 175056211 /nfs/dbraw/zinc/05/62/11/175056211.db2.gz NXDYEHRHSYKTND-UHFFFAOYSA-N -1 3 249.310 2.417 50 0 BEAAHM COc1ccc2c(C)c(C(=O)[O-])oc2c1OC ZINC000000186279 175203679 /nfs/dbraw/zinc/20/36/79/175203679.db2.gz QPCXEGHLFLPDSP-UHFFFAOYSA-N -1 3 236.223 2.457 50 0 BEAAHM COc1ccccc1[N-]S(=O)(=O)CC(C)C ZINC000000437477 175338490 /nfs/dbraw/zinc/33/84/90/175338490.db2.gz TYPDHUAUBAIVKA-UHFFFAOYSA-N -1 3 243.328 2.093 50 0 BEAAHM C[C@H](c1ccccc1F)N1CC[C@H](C(=O)[O-])C1 ZINC000086790226 177042026 /nfs/dbraw/zinc/04/20/26/177042026.db2.gz QGBYAHVRAJXYBH-ZJUUUORDSA-N -1 3 237.274 2.293 50 0 BEAAHM C/C=C(/C)C(=O)Nc1ccc([O-])cc1F ZINC000119478297 583197260 /nfs/dbraw/zinc/19/72/60/583197260.db2.gz CDZNRQXWAUTLEH-CLTKARDFSA-N -1 3 209.220 2.436 50 0 BEAAHM Nc1c([O-])c(Br)ccc1Cl ZINC000071789983 398161790 /nfs/dbraw/zinc/16/17/90/398161790.db2.gz NCBNXOBDCGPHCX-UHFFFAOYSA-N -1 3 222.469 2.390 50 0 BEAAHM CN([O-])C(=O)Nc1cccc(Cl)c1 ZINC000000494691 342688897 /nfs/dbraw/zinc/68/88/97/342688897.db2.gz UORPJSZMJXVSLI-UHFFFAOYSA-N -1 3 200.625 2.193 50 0 BEAAHM Clc1ccc(Cl)c(-c2nnn[n-]2)c1 ZINC000002389394 342719865 /nfs/dbraw/zinc/71/98/65/342719865.db2.gz KRNRGRZDMYSIHS-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM Clc1ccc(Cl)c(-c2nn[n-]n2)c1 ZINC000002389394 342719866 /nfs/dbraw/zinc/71/98/66/342719866.db2.gz KRNRGRZDMYSIHS-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM N[C@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000004202365 342743672 /nfs/dbraw/zinc/74/36/72/342743672.db2.gz BMWOGALGPJNHSP-ZDUSSCGKSA-N -1 3 227.263 2.438 50 0 BEAAHM N[C@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1 ZINC000003676800 342736368 /nfs/dbraw/zinc/73/63/68/342736368.db2.gz GAQVGSJHXPYMCP-ZETCQYMHSA-N -1 3 220.055 2.078 50 0 BEAAHM COC(=O)[C@@H](OC)c1c([O-])ccc2ccccc21 ZINC000003884047 342738857 /nfs/dbraw/zinc/73/88/57/342738857.db2.gz PUNFRYALCFFYAM-ZDUSSCGKSA-N -1 3 246.262 2.406 50 0 BEAAHM Cc1ccc(Nc2nc([O-])cs2)c(C)c1 ZINC000012341768 342849209 /nfs/dbraw/zinc/84/92/09/342849209.db2.gz LHBYTRMOVMPLOT-UHFFFAOYSA-N -1 3 220.297 2.345 50 0 BEAAHM Cc1ccc([O-])c(C(=O)NCc2ccco2)c1 ZINC000013007465 342862725 /nfs/dbraw/zinc/86/27/25/342862725.db2.gz KXGGAFHNNXEXMS-UHFFFAOYSA-N -1 3 231.251 2.224 50 0 BEAAHM CC(C)(C)CC(=O)Nc1ncccc1[O-] ZINC000096404466 398317485 /nfs/dbraw/zinc/31/74/85/398317485.db2.gz PXVVTRDWHHUSDY-UHFFFAOYSA-N -1 3 208.261 2.162 50 0 BEAAHM O=c1[n-][nH]c(=O)c2cc(-c3ccccc3)ccc12 ZINC000016768277 342915429 /nfs/dbraw/zinc/91/54/29/342915429.db2.gz TVTNMAQLAFJQOV-UHFFFAOYSA-N -1 3 238.246 2.296 50 0 BEAAHM O=c1[n-][nH]c(=O)c2ccc(-c3ccccc3)cc12 ZINC000016768277 342915430 /nfs/dbraw/zinc/91/54/30/342915430.db2.gz TVTNMAQLAFJQOV-UHFFFAOYSA-N -1 3 238.246 2.296 50 0 BEAAHM O=C([O-])[C@H]1CCN(Cc2cccc(Cl)c2)C1 ZINC000020357911 342983582 /nfs/dbraw/zinc/98/35/82/342983582.db2.gz CSUXSPUXCRBQIF-JTQLQIEISA-N -1 3 239.702 2.247 50 0 BEAAHM O=C([O-])[C@@H]1CCN(Cc2cccc(Cl)c2)C1 ZINC000020357910 342983598 /nfs/dbraw/zinc/98/35/98/342983598.db2.gz CSUXSPUXCRBQIF-SNVBAGLBSA-N -1 3 239.702 2.247 50 0 BEAAHM O=C(OCc1ccccn1)c1ccc([O-])cc1 ZINC000023026830 343057854 /nfs/dbraw/zinc/05/78/54/343057854.db2.gz BIRGAGUITFJALB-UHFFFAOYSA-N -1 3 229.235 2.144 50 0 BEAAHM COc1cc([O-])c(C(C)=O)cc1Cl ZINC000002529830 187246496 /nfs/dbraw/zinc/24/64/96/187246496.db2.gz NFGYJIJDICKJJL-UHFFFAOYSA-N -1 3 200.621 2.257 50 0 BEAAHM CCC(=O)Nc1ccc(NC(=O)CC)c([O-])c1 ZINC000013955211 187251352 /nfs/dbraw/zinc/25/13/52/187251352.db2.gz IGRQAIGQYPDGDO-UHFFFAOYSA-N -1 3 236.271 2.089 50 0 BEAAHM Cc1cnc(NC(=O)C(C)(C)C)c([O-])c1 ZINC000039961283 343394112 /nfs/dbraw/zinc/39/41/12/343394112.db2.gz RZYQPAXMKHZVFX-UHFFFAOYSA-N -1 3 208.261 2.080 50 0 BEAAHM Cc1cc(=O)[n-]c(Nc2ccc(C)c(F)c2)n1 ZINC000044845916 343517533 /nfs/dbraw/zinc/51/75/33/343517533.db2.gz BSZRRENNKJUEGL-UHFFFAOYSA-N -1 3 233.246 2.269 50 0 BEAAHM O=C1[N-]C(=O)c2cc(-c3ccccc3)ccc21 ZINC000000055221 344117387 /nfs/dbraw/zinc/11/73/87/344117387.db2.gz 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COc1c(Br)ccc([O-])c1F ZINC000216134243 349982312 /nfs/dbraw/zinc/98/23/12/349982312.db2.gz QUMHKGGYZYTGDX-UHFFFAOYSA-N -1 3 221.025 2.302 50 0 BEAAHM O=C([O-])[C@H]1CCCCN1Cc1ccccc1F ZINC000003754793 350912128 /nfs/dbraw/zinc/91/21/28/350912128.db2.gz ZFWBRKWMVFIPDB-GFCCVEGCSA-N -1 3 237.274 2.265 50 0 BEAAHM COc1ccc([O-])c(C(=O)N2CCCC[C@H]2C)c1 ZINC000032903742 188050761 /nfs/dbraw/zinc/05/07/61/188050761.db2.gz OEDYGYSGFARSJF-SNVBAGLBSA-N -1 3 249.310 2.415 50 0 BEAAHM CC(C)CS(=O)(=O)[N-]c1ccc(F)cc1F ZINC000000256260 188272439 /nfs/dbraw/zinc/27/24/39/188272439.db2.gz PEUWWVLMXJMIMJ-UHFFFAOYSA-N -1 3 249.282 2.363 50 0 BEAAHM CC(C)(C)c1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000003676889 188275655 /nfs/dbraw/zinc/27/56/55/188275655.db2.gz HSRNMXQOQUQCSD-SNVBAGLBSA-N -1 3 207.273 2.069 50 0 BEAAHM Fc1cccc2c(Br)n[n-]c21 ZINC000059269079 181004182 /nfs/dbraw/zinc/00/41/82/181004182.db2.gz IXPRELOGGMJHGB-UHFFFAOYSA-N -1 3 215.025 2.465 50 0 BEAAHM CC[C@H](NC(=O)c1ccc2n[n-]nc2c1)C(C)C ZINC000049252391 356394070 /nfs/dbraw/zinc/39/40/70/356394070.db2.gz GQYFVBYSUFEEMQ-JTQLQIEISA-N -1 3 246.314 2.122 50 0 BEAAHM C[C@H]1CC[C@@H](C(=O)Nc2cc([O-])cc(F)c2)O1 ZINC000095450290 538606400 /nfs/dbraw/zinc/60/64/00/538606400.db2.gz ZTASEZBMIDZFTR-CPCISQLKSA-N -1 3 239.246 2.037 50 0 BEAAHM CCCCCNc1cccc(-c2nnn[n-]2)c1 ZINC000037102005 361671311 /nfs/dbraw/zinc/67/13/11/361671311.db2.gz CVXKDXLZCIFNBL-UHFFFAOYSA-N -1 3 231.303 2.469 50 0 BEAAHM CCCCCNc1cccc(-c2nn[n-]n2)c1 ZINC000037102005 361671316 /nfs/dbraw/zinc/67/13/16/361671316.db2.gz CVXKDXLZCIFNBL-UHFFFAOYSA-N -1 3 231.303 2.469 50 0 BEAAHM O=C(c1cc([O-])ccc1F)N1C[C@@H]2CC[C@@H](C2)C1 ZINC000584884362 369032802 /nfs/dbraw/zinc/03/28/02/369032802.db2.gz URPWISOJPIOGME-AOOOYVTPSA-N -1 3 249.285 2.403 50 0 BEAAHM O=C(c1cccc([O-])c1)N1C[C@@H]2CC[C@@H](C2)C1 ZINC000584890142 369037618 /nfs/dbraw/zinc/03/76/18/369037618.db2.gz PEKCMKXDYAGJFH-PHIMTYICSA-N -1 3 231.295 2.264 50 0 BEAAHM Cc1nonc1C(=O)[N-]c1cccc(C)c1F ZINC000225548394 371555470 /nfs/dbraw/zinc/55/54/70/371555470.db2.gz ZKMXEAHDHNOWII-UHFFFAOYSA-N -1 3 235.218 2.078 50 0 BEAAHM O=C([N-]C1=NCCS1)[C@@H]1C[C@H]1c1ccccc1 ZINC000002737100 182092929 /nfs/dbraw/zinc/09/29/29/182092929.db2.gz KRMDOGUODZDKRY-WDEREUQCSA-N -1 3 246.335 2.009 50 0 BEAAHM O=C(NCCc1ccccc1)c1ccccc1[O-] ZINC000000039366 182204301 /nfs/dbraw/zinc/20/43/01/182204301.db2.gz QNXXBEKNVVQTRX-UHFFFAOYSA-N -1 3 241.290 2.365 50 0 BEAAHM O=C(Nc1cc(Cl)ccc1[O-])[C@H]1CCCO1 ZINC000002881382 182347944 /nfs/dbraw/zinc/34/79/44/182347944.db2.gz XPCIKRGSXBDNFC-SNVBAGLBSA-N -1 3 241.674 2.163 50 0 BEAAHM O=C(Nc1ccc([O-])cn1)c1ccccc1 ZINC000026895960 182361399 /nfs/dbraw/zinc/36/13/99/182361399.db2.gz HRDNNQNXXUJEJF-UHFFFAOYSA-N -1 3 214.224 2.040 50 0 BEAAHM O=C1c2ccccc2C(=O)N1c1ccc([O-])cc1 ZINC000000078998 182845149 /nfs/dbraw/zinc/84/51/49/182845149.db2.gz PHHOJUGXERSDJH-UHFFFAOYSA-N -1 3 239.230 2.193 50 0 BEAAHM [O-][C@]1(C(F)F)CC(/C=C/c2cccs2)=NO1 ZINC000000509809 183250336 /nfs/dbraw/zinc/25/03/36/183250336.db2.gz RFYVQJGHGHWEEJ-HMDXOVGESA-N -1 3 245.250 2.491 50 0 BEAAHM [O-]c1ccc(-c2noc(C3CC3)n2)cc1 ZINC000020432778 183265823 /nfs/dbraw/zinc/26/58/23/183265823.db2.gz HNSHSGHQGRLQRJ-UHFFFAOYSA-N -1 3 202.213 2.320 50 0 BEAAHM [O-]c1cc(F)cc(OCC(F)(F)F)c1 ZINC000042750095 183259648 /nfs/dbraw/zinc/25/96/48/183259648.db2.gz JSJFHYLGFURTCY-UHFFFAOYSA-N -1 3 210.126 2.472 50 0 BEAAHM O=c1[nH][n-]c2cc(F)cc(Br)c12 ZINC000014983983 183307355 /nfs/dbraw/zinc/30/73/55/183307355.db2.gz NRBMBUFFRQRNTF-UHFFFAOYSA-N -1 3 231.024 2.170 50 0 BEAAHM CN[C@@H](C(=O)[O-])c1c(Cl)cccc1Cl ZINC000037180893 383954764 /nfs/dbraw/zinc/95/47/64/383954764.db2.gz XTGACMQDOADNHH-MRVPVSSYSA-N -1 3 234.082 2.339 50 0 biogenic BEAAHM O=C([O-])CNC(c1ccccc1)c1ccccc1 ZINC000003599297 384019758 /nfs/dbraw/zinc/01/97/58/384019758.db2.gz SRJQBBLGTWTOEB-UHFFFAOYSA-N -1 3 241.290 2.450 50 0 BEAAHM O=C([O-])C1CCN(Cc2cccs2)CC1 ZINC000003747777 384024770 /nfs/dbraw/zinc/02/47/70/384024770.db2.gz ZXNYZXNHHNYIQC-UHFFFAOYSA-N -1 3 225.313 2.045 50 0 BEAAHM CC[C@@H](C)CN(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000071896641 384042859 /nfs/dbraw/zinc/04/28/59/384042859.db2.gz RTQCZZXCVMGWHE-SECBINFHSA-N -1 3 246.314 2.076 50 0 BEAAHM Clc1cc2n[n-]nc2c(Br)c1 ZINC000071791189 384180263 /nfs/dbraw/zinc/18/02/63/384180263.db2.gz UGPWZFADLQDFPP-UHFFFAOYSA-N -1 3 232.468 2.374 50 0 BEAAHM CN[C@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC000037180887 384363790 /nfs/dbraw/zinc/36/37/90/384363790.db2.gz XUSJFRAYQKFOSU-QMMMGPOBSA-N -1 3 234.082 2.339 50 0 BEAAHM O=C([N-]c1nncs1)c1ccc(F)cc1F ZINC000016385283 384457016 /nfs/dbraw/zinc/45/70/16/384457016.db2.gz QVOTYORZTLZMLL-UHFFFAOYSA-N -1 3 241.222 2.069 50 0 BEAAHM C[C@@H](NC(=O)c1cccc([O-])c1)C(C)(F)F ZINC000335656541 384457293 /nfs/dbraw/zinc/45/72/93/384457293.db2.gz LLEKRPIDDYDDEA-SSDOTTSWSA-N -1 3 229.226 2.166 50 0 BEAAHM O=C1[C@@H]2CCCC[C@@H]2C(=O)N1c1ccccc1[O-] ZINC000100577112 384647101 /nfs/dbraw/zinc/64/71/01/384647101.db2.gz QHOUAEQAWXAJBD-AOOOYVTPSA-N -1 3 245.278 2.072 50 0 BEAAHM COC(=O)c1cc2oc(C)cc2c([O-])c1 ZINC000051971070 384708330 /nfs/dbraw/zinc/70/83/30/384708330.db2.gz ITSXUNBDKRJPHJ-UHFFFAOYSA-N -1 3 206.197 2.233 50 0 BEAAHM Nc1cc(Br)cc(Cl)c1[O-] ZINC000052064482 384713641 /nfs/dbraw/zinc/71/36/41/384713641.db2.gz HYCUENMUMRTVQV-UHFFFAOYSA-N -1 3 222.469 2.390 50 0 BEAAHM O=C(c1cccc([O-])c1)N1CCC=C(F)C1 ZINC000273054271 385336465 /nfs/dbraw/zinc/33/64/65/385336465.db2.gz XDJUUGYVGQIYSE-UHFFFAOYSA-N -1 3 221.231 2.092 50 0 BEAAHM O=C([O-])c1ccc(CN2CCCCCC2)nc1 ZINC000094762069 387291531 /nfs/dbraw/zinc/29/15/31/387291531.db2.gz VCQFMFWHFKPXBX-UHFFFAOYSA-N -1 3 234.299 2.156 50 0 BEAAHM Cc1cc(C)c(-c2cc(=O)[nH][n-]2)c(O)c1C ZINC000226761865 388355102 /nfs/dbraw/zinc/35/51/02/388355102.db2.gz YCECYBCUFNXUEF-UHFFFAOYSA-N -1 3 218.256 2.413 50 0 BEAAHM C[C@H](NC(=O)c1ccccc1[O-])C1CCC1 ZINC000089894234 388371431 /nfs/dbraw/zinc/37/14/31/388371431.db2.gz KUZZINCIZHTIPT-VIFPVBQESA-N -1 3 219.284 2.311 50 0 BEAAHM CCN(CC(=O)Nc1c(C)cccc1[O-])C1CC1 ZINC000096497142 388821787 /nfs/dbraw/zinc/82/17/87/388821787.db2.gz XTTSIMCZJMEKHD-UHFFFAOYSA-N -1 3 248.326 2.123 50 0 BEAAHM c1coc(C[N-]c2nnc([C@H]3CCCO3)o2)c1 ZINC000170592197 397998551 /nfs/dbraw/zinc/99/85/51/397998551.db2.gz XQSYWILXHWEQQN-SECBINFHSA-N -1 3 235.243 2.126 50 0 BEAAHM CCNC(=S)Nc1ccc(C)cc1[O-] ZINC000016958048 170106324 /nfs/dbraw/zinc/10/63/24/170106324.db2.gz XPPUOZZIVINYLM-UHFFFAOYSA-N -1 3 210.302 2.007 50 0 BEAAHM CCOC(=O)[C@@H](C)Cc1ccc([O-])c(F)c1 ZINC000091297427 170246480 /nfs/dbraw/zinc/24/64/80/170246480.db2.gz ZAGOMRAXNFCQIK-QMMMGPOBSA-N -1 3 226.247 2.273 50 0 BEAAHM CCOC(=O)c1cc2c(cncc2Cl)[n-]1 ZINC000206019534 170293149 /nfs/dbraw/zinc/29/31/49/170293149.db2.gz GKVIEEJBFFRMMG-UHFFFAOYSA-N -1 3 224.647 2.393 50 0 BEAAHM CCO[N-]C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C ZINC000048324725 170468319 /nfs/dbraw/zinc/46/83/19/170468319.db2.gz PLDKEUMNXBDNMY-VHSXEESVSA-N -1 3 211.305 2.293 50 0 BEAAHM CC[C@H](C)N(CC)C(=O)c1ccc2n[n-]nc2c1 ZINC000067868782 171312257 /nfs/dbraw/zinc/31/22/57/171312257.db2.gz FNMDZRSPJNTWQN-VIFPVBQESA-N -1 3 246.314 2.219 50 0 BEAAHM COCCC(=O)Nc1ccc(Cl)cc1[O-] ZINC000096484161 174135756 /nfs/dbraw/zinc/13/57/56/174135756.db2.gz LJIKDGDXJJLRLA-UHFFFAOYSA-N -1 3 229.663 2.021 50 0 BEAAHM CO[N-]C(=O)CCc1ccc(C)c(Cl)c1 ZINC000053720899 174663704 /nfs/dbraw/zinc/66/37/04/174663704.db2.gz LDCUXENKJCMJNV-UHFFFAOYSA-N -1 3 227.691 2.259 50 0 BEAAHM C[C@H](c1n[n-]c(=S)n1-c1ccccc1)N(C)C ZINC000019229945 177053955 /nfs/dbraw/zinc/05/39/55/177053955.db2.gz OJONJYAZSYAMQP-SECBINFHSA-N -1 3 248.355 2.179 50 0 BEAAHM COc1cccc(C(=O)Nc2ccccc2[O-])n1 ZINC000084382838 488048324 /nfs/dbraw/zinc/04/83/24/488048324.db2.gz LXIMBKMLWYWRHZ-UHFFFAOYSA-N -1 3 244.250 2.048 50 0 BEAAHM CC(C)(C)N(C(=O)[O-])[C@@H](CN)c1ccccc1 ZINC000071788776 490278203 /nfs/dbraw/zinc/27/82/03/490278203.db2.gz MCJRHIJSBHRKKG-NSHDSACASA-N -1 3 236.315 2.465 50 0 BEAAHM CC(C)CCc1cc(=O)[n-]c(N2CCCCC2)n1 ZINC000015109389 534966267 /nfs/dbraw/zinc/96/62/67/534966267.db2.gz SIOTUAQNPIEQJN-UHFFFAOYSA-N -1 3 249.358 2.349 50 0 BEAAHM Cc1c(Cl)cccc1Nc1nccc(=O)[n-]1 ZINC000000935702 398185871 /nfs/dbraw/zinc/18/58/71/398185871.db2.gz OXLQKYACAMBCSN-UHFFFAOYSA-N -1 3 235.674 2.475 50 0 BEAAHM Cc1ccc(NC(=O)N[O-])cc1Cl ZINC000000398532 342686456 /nfs/dbraw/zinc/68/64/56/342686456.db2.gz MALCQLIRGLSWGK-UHFFFAOYSA-N -1 3 200.625 2.159 50 0 BEAAHM Cc1ccc(C)n1NC(=O)c1ccc([O-])cc1 ZINC000000472371 342688216 /nfs/dbraw/zinc/68/82/16/342688216.db2.gz ITIABCNIUVFWHH-UHFFFAOYSA-N -1 3 230.267 2.194 50 0 BEAAHM CN(C)Cc1cc([O-])ccc1Br ZINC000004235233 342745230 /nfs/dbraw/zinc/74/52/30/342745230.db2.gz ZOJBOFJPDLZFEG-UHFFFAOYSA-N -1 3 230.105 2.216 50 0 BEAAHM CC(C)(C)c1ccc([C@H](N)C(=O)[O-])cc1 ZINC000002582479 342725548 /nfs/dbraw/zinc/72/55/48/342725548.db2.gz HSRNMXQOQUQCSD-JTQLQIEISA-N -1 3 207.273 2.069 50 0 BEAAHM O=C([O-])[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000002731896 342726804 /nfs/dbraw/zinc/72/68/04/342726804.db2.gz QBEDEVJXKRAWAC-NSHDSACASA-N -1 3 237.274 2.122 50 0 BEAAHM CC(C)(C)c1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000003270843 342731787 /nfs/dbraw/zinc/73/17/87/342731787.db2.gz JKYLQCKSQSXCHN-CQSZACIVSA-N -1 3 246.310 2.039 50 0 BEAAHM Fc1cccc(-c2nnc3ccc(=S)[n-]n32)c1 ZINC000006084348 342773207 /nfs/dbraw/zinc/77/32/07/342773207.db2.gz IDSBFELKKTYKHE-UHFFFAOYSA-N -1 3 246.270 2.219 50 0 BEAAHM COc1cc(Br)c(F)cc1[O-] ZINC000015442282 342896401 /nfs/dbraw/zinc/89/64/01/342896401.db2.gz BJNIUDHOXUKBCY-UHFFFAOYSA-N -1 3 221.025 2.302 50 0 BEAAHM CC(C)Cc1ccc([C@](C)(N)C(=O)[O-])cc1 ZINC000019485864 342949783 /nfs/dbraw/zinc/94/97/83/342949783.db2.gz NNPRIWDPKFSCHG-ZDUSSCGKSA-N -1 3 221.300 2.144 50 0 BEAAHM CCc1cc(=O)[n-]c(-c2ccc(C)cc2)n1 ZINC000036755179 343323452 /nfs/dbraw/zinc/32/34/52/343323452.db2.gz UJVYVDKNXJYARD-UHFFFAOYSA-N -1 3 214.268 2.308 50 0 BEAAHM O=C1C=C([O-])CC(c2cccc(F)c2)C1 ZINC000040448047 187264425 /nfs/dbraw/zinc/26/44/25/187264425.db2.gz GCITYZWCVPHSGE-UHFFFAOYSA-N -1 3 206.216 2.231 50 0 BEAAHM Cc1ccc(NC(=O)c2cccnc2)c([O-])c1 ZINC000000206258 344640703 /nfs/dbraw/zinc/64/07/03/344640703.db2.gz QKAWFROVGVPWOD-UHFFFAOYSA-N -1 3 228.251 2.348 50 0 BEAAHM COc1ccc([O-])c(C(=O)N2CCCC[C@@H]2C)c1 ZINC000032903741 187362568 /nfs/dbraw/zinc/36/25/68/187362568.db2.gz OEDYGYSGFARSJF-JTQLQIEISA-N -1 3 249.310 2.415 50 0 BEAAHM Cc1ccc(NC(=O)C2CCC2)c([O-])c1 ZINC000008378833 346676212 /nfs/dbraw/zinc/67/62/12/346676212.db2.gz VOOKKQGKKJBLPO-UHFFFAOYSA-N -1 3 205.257 2.439 50 0 BEAAHM CC1(C)OC(=O)c2c([O-])c(Cl)ccc2O1 ZINC000095836909 371355191 /nfs/dbraw/zinc/35/51/91/371355191.db2.gz UQWQSRKHSRBXDQ-UHFFFAOYSA-N -1 3 228.631 2.331 50 0 BEAAHM CC(C)NC(C)(C)C(=O)c1ccc([O-])cc1 ZINC000096027084 371380752 /nfs/dbraw/zinc/38/07/52/371380752.db2.gz HHKBCNIQMZQOFX-UHFFFAOYSA-N -1 3 221.300 2.352 50 0 BEAAHM O=C([O-])[C@@H]1CCCN1Cc1ccc(F)cc1F ZINC000003748012 372060257 /nfs/dbraw/zinc/06/02/57/372060257.db2.gz TUKMZQWCGNQTCQ-NSHDSACASA-N -1 3 241.237 2.014 50 0 BEAAHM O=C(C[C@@H]1C=CCC1)Nc1ncccc1[O-] ZINC000084358865 182015257 /nfs/dbraw/zinc/01/52/57/182015257.db2.gz QKYGYXXTJJVSRH-SECBINFHSA-N -1 3 218.256 2.082 50 0 BEAAHM O=C(NC1CCCCC1)c1cccc([O-])c1 ZINC000019836909 182114805 /nfs/dbraw/zinc/11/48/05/182114805.db2.gz WGRKINOYAUHREA-UHFFFAOYSA-N -1 3 219.284 2.455 50 0 BEAAHM O=C(NCCc1cccs1)c1ccccc1[O-] ZINC000019839735 182208536 /nfs/dbraw/zinc/20/85/36/182208536.db2.gz LJCGBHHWGYNISY-UHFFFAOYSA-N -1 3 247.319 2.426 50 0 BEAAHM O=C(NCc1ccccc1)c1ccccc1[O-] ZINC000003202026 182257114 /nfs/dbraw/zinc/25/71/14/182257114.db2.gz FVJQVTFCHRSIMH-UHFFFAOYSA-N -1 3 227.263 2.322 50 0 BEAAHM O=C(N[O-])Nc1cccc(C(F)(F)F)c1 ZINC000005249093 182280207 /nfs/dbraw/zinc/28/02/07/182280207.db2.gz RHKPLZXQOSKYAP-UHFFFAOYSA-N -1 3 220.150 2.216 50 0 BEAAHM O=C(Nc1ccccc1[O-])C(F)(F)Cl ZINC000064370271 182380970 /nfs/dbraw/zinc/38/09/70/182380970.db2.gz AFUMLAZPVZEOFH-UHFFFAOYSA-N -1 3 221.590 2.162 50 0 BEAAHM O=C([N-]c1ccon1)c1c(F)cccc1F ZINC000013745736 182388653 /nfs/dbraw/zinc/38/86/53/182388653.db2.gz OPQPPRKDROYKDB-UHFFFAOYSA-N -1 3 224.166 2.205 50 0 BEAAHM O=Cc1cccc(OC(F)(F)F)c1[O-] ZINC000002510731 182871453 /nfs/dbraw/zinc/87/14/53/182871453.db2.gz QKIITUNJEPEAIC-UHFFFAOYSA-N -1 3 206.119 2.103 50 0 BEAAHM O=c1ccnc(Nc2ccc(Cl)cc2)[n-]1 ZINC000008613703 183004776 /nfs/dbraw/zinc/00/47/76/183004776.db2.gz MEUBCTJJRTXLLI-UHFFFAOYSA-N -1 3 221.647 2.167 50 0 BEAAHM O=c1[nH]c(=S)[n-]nc1-c1ccc(F)c(F)c1 ZINC000003888565 183252884 /nfs/dbraw/zinc/25/28/84/183252884.db2.gz JXUKXRHVTUCMBP-UHFFFAOYSA-N -1 3 241.222 2.185 50 0 BEAAHM [O-]c1ccc([C@@H]2NCCc3nc[nH]c32)c(Cl)c1 ZINC000065492485 183279054 /nfs/dbraw/zinc/27/90/54/183279054.db2.gz BZADJEZAGGDANS-NSHDSACASA-N -1 3 249.701 2.004 50 0 BEAAHM [O-]c1cc(Br)cc2n[nH]cc21 ZINC000014983072 183257201 /nfs/dbraw/zinc/25/72/01/183257201.db2.gz WJIKHAYEKFPYDN-UHFFFAOYSA-N -1 3 213.034 2.031 50 0 BEAAHM O=c1cc(Br)cc2[n-][nH]cc1-2 ZINC000014983072 183257206 /nfs/dbraw/zinc/25/72/06/183257206.db2.gz WJIKHAYEKFPYDN-UHFFFAOYSA-N -1 3 213.034 2.031 50 0 BEAAHM [O-]c1ccc(/C=C/c2cc[n+]([O-])cc2)cc1 ZINC000000171637 183318686 /nfs/dbraw/zinc/31/86/86/183318686.db2.gz OYCAQPBWOGXXQU-OWOJBTEDSA-N -1 3 213.236 2.196 50 0 biogenic BEAAHM CCCN1CCC[C@@H]1C(=O)Nc1ccccc1[O-] ZINC000095442643 169196429 /nfs/dbraw/zinc/19/64/29/169196429.db2.gz SMPCUALSMNPOLB-GFCCVEGCSA-N -1 3 248.326 2.205 50 0 BEAAHM O=c1[n-]c(C(F)F)nc2ccc(F)cc21 ZINC000238860567 183308295 /nfs/dbraw/zinc/30/82/95/183308295.db2.gz ZZYDQVYUIFTGQM-UHFFFAOYSA-N -1 3 214.146 2.412 50 0 BEAAHM O=C([O-])C1CCN(Cc2cccc(F)c2)CC1 ZINC000000168426 383837956 /nfs/dbraw/zinc/83/79/56/383837956.db2.gz LEPXIYAGAGJNQC-UHFFFAOYSA-N -1 3 237.274 2.122 50 0 BEAAHM CN[C@@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC000037180889 383955065 /nfs/dbraw/zinc/95/50/65/383955065.db2.gz XUSJFRAYQKFOSU-MRVPVSSYSA-N -1 3 234.082 2.339 50 0 BEAAHM CCC(c1c(C)[n-]oc1=O)c1c(C)[nH]oc1=O ZINC000004337208 384058474 /nfs/dbraw/zinc/05/84/74/384058474.db2.gz OIDMPWRDAYYEJX-UHFFFAOYSA-N -1 3 238.243 2.233 50 0 BEAAHM CC(=O)c1cc([O-])ccc1Br ZINC000072232945 384201959 /nfs/dbraw/zinc/20/19/59/384201959.db2.gz ZZCFCXHCWBGEDV-UHFFFAOYSA-N -1 3 215.046 2.357 50 0 BEAAHM O=C1[N-]c2c(ccc(Cl)c2Cl)C1=O ZINC000014979616 384413023 /nfs/dbraw/zinc/41/30/23/384413023.db2.gz XTXIILHWOQZVAQ-UHFFFAOYSA-N -1 3 216.023 2.128 50 0 in-vivo BEAAHM O=C([O-])CCNCc1c(F)cccc1Cl ZINC000019787893 384538168 /nfs/dbraw/zinc/53/81/68/384538168.db2.gz XHUFETANTZQLGD-UHFFFAOYSA-N -1 3 231.654 2.043 50 0 BEAAHM COC(=O)c1ccc2nc(Cl)[n-]c2c1 ZINC000034632910 385287471 /nfs/dbraw/zinc/28/74/71/385287471.db2.gz USTUYGJVCPXGJG-UHFFFAOYSA-N -1 3 210.620 2.003 50 0 BEAAHM COC(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000034632910 385287477 /nfs/dbraw/zinc/28/74/77/385287477.db2.gz USTUYGJVCPXGJG-UHFFFAOYSA-N -1 3 210.620 2.003 50 0 BEAAHM CCO[N-]C(=O)Cc1c(F)cccc1Cl ZINC000040489215 386205976 /nfs/dbraw/zinc/20/59/76/386205976.db2.gz YXJRCKZGSNBVQK-UHFFFAOYSA-N -1 3 231.654 2.089 50 0 BEAAHM CCc1ccccc1-n1c(COC)n[n-]c1=S ZINC000006395292 387376678 /nfs/dbraw/zinc/37/66/78/387376678.db2.gz ZJAYLXBRYHLYJQ-UHFFFAOYSA-N -1 3 249.339 2.265 50 0 BEAAHM CO[N-]C(=O)CCc1ccc([C@@H]2C[C@@H]2C)o1 ZINC000053720889 387448251 /nfs/dbraw/zinc/44/82/51/387448251.db2.gz UXQZWUSTBKOIGL-WCBMZHEXSA-N -1 3 223.272 2.013 50 0 BEAAHM CO[N-]C(=O)CCc1ccc([C@H]2C[C@H]2C)o1 ZINC000053720884 387448635 /nfs/dbraw/zinc/44/86/35/387448635.db2.gz UXQZWUSTBKOIGL-SCZZXKLOSA-N -1 3 223.272 2.013 50 0 BEAAHM Cc1nc2c(nc[n-]c2=O)nc1-c1ccccc1 ZINC000075271424 387493789 /nfs/dbraw/zinc/49/37/89/387493789.db2.gz BWJXOKFTPIWQEQ-UHFFFAOYSA-N -1 3 238.250 2.101 50 0 BEAAHM CC(C)c1ccc(NC(=O)c2cnn[n-]2)cc1 ZINC000108285896 387477787 /nfs/dbraw/zinc/47/77/87/387477787.db2.gz QZFYMAALHVUONB-UHFFFAOYSA-N -1 3 230.271 2.180 50 0 BEAAHM CC(C)c1ccc(NC(=O)c2c[n-]nn2)cc1 ZINC000108285896 387477792 /nfs/dbraw/zinc/47/77/92/387477792.db2.gz QZFYMAALHVUONB-UHFFFAOYSA-N -1 3 230.271 2.180 50 0 BEAAHM CC(C)c1ccc(NC(=O)c2cn[n-]n2)cc1 ZINC000108285896 387477798 /nfs/dbraw/zinc/47/77/98/387477798.db2.gz QZFYMAALHVUONB-UHFFFAOYSA-N -1 3 230.271 2.180 50 0 BEAAHM O=C(Nc1ncccc1[O-])c1cccs1 ZINC000009694247 388440155 /nfs/dbraw/zinc/44/01/55/388440155.db2.gz KTJFTHWLBRWHDI-UHFFFAOYSA-N -1 3 220.253 2.101 50 0 BEAAHM CCCCOCC(=O)Nc1cc(F)ccc1[O-] ZINC000096452118 388819299 /nfs/dbraw/zinc/81/92/99/388819299.db2.gz KOTJOGQADPNDFI-UHFFFAOYSA-N -1 3 241.262 2.287 50 0 BEAAHM O=C(Nc1ccccc1[O-])c1cc(F)c[nH]1 ZINC000334388539 135384990 /nfs/dbraw/zinc/38/49/90/135384990.db2.gz QTFIGUMWQQWXPJ-UHFFFAOYSA-N -1 3 220.203 2.112 50 0 BEAAHM CN(Cc1ccccc1F)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000585094231 487578216 /nfs/dbraw/zinc/57/82/16/487578216.db2.gz SPUSZXHDFGGTEF-PHIMTYICSA-N -1 3 237.274 2.121 50 0 BEAAHM CC(C)(C)N(C(=O)[O-])[C@H](CN)c1ccccc1 ZINC000071788775 166607281 /nfs/dbraw/zinc/60/72/81/166607281.db2.gz MCJRHIJSBHRKKG-LLVKDONJSA-N -1 3 236.315 2.465 50 0 BEAAHM Cc1nn2c([n-]1)c1ccccc1nc2=S ZINC000102097448 410813978 /nfs/dbraw/zinc/81/39/78/410813978.db2.gz OHYMWNARIQBYDT-UHFFFAOYSA-N -1 3 216.269 2.249 50 0 BEAAHM CC(C)Sc1ccc([C@H](N)C(=O)[O-])cc1 ZINC000082540235 167337073 /nfs/dbraw/zinc/33/70/73/167337073.db2.gz PWKSUWUZCSCTDM-JTQLQIEISA-N -1 3 225.313 2.272 50 0 BEAAHM COC(=O)CC1=CC(=S)[N-]c2ccccc2N1 ZINC000101282961 411160067 /nfs/dbraw/zinc/16/00/67/411160067.db2.gz WAKJPZIWOPBWPN-UHFFFAOYSA-N -1 3 248.307 2.298 50 0 BEAAHM CCC(C)(C)[N-]S(=O)(=O)c1cccs1 ZINC000000469828 168300975 /nfs/dbraw/zinc/30/09/75/168300975.db2.gz HFAWGGNACVCHCS-UHFFFAOYSA-N -1 3 233.358 2.215 50 0 BEAAHM CCOC(=O)[C@H]1CC(=S)[N-]c2ccccc21 ZINC000065336798 170279181 /nfs/dbraw/zinc/27/91/81/170279181.db2.gz MBUHKOCHFHPXJK-VIFPVBQESA-N -1 3 235.308 2.476 50 0 BEAAHM CCOC(=O)c1cc(-c2ccc(C)o2)n[n-]1 ZINC000005929609 170290329 /nfs/dbraw/zinc/29/03/29/170290329.db2.gz YFKITICHACVSCW-UHFFFAOYSA-N -1 3 220.228 2.155 50 0 BEAAHM CCOC(=O)c1cc(-c2ccc(C)o2)[n-]n1 ZINC000005929609 170290331 /nfs/dbraw/zinc/29/03/31/170290331.db2.gz YFKITICHACVSCW-UHFFFAOYSA-N -1 3 220.228 2.155 50 0 BEAAHM CCc1nnc([N-]C(=O)c2ccc(C)o2)s1 ZINC000002636032 172059273 /nfs/dbraw/zinc/05/92/73/172059273.db2.gz UVEDWVMZOQEDIJ-UHFFFAOYSA-N -1 3 237.284 2.254 50 0 BEAAHM CCc1nnsc1C(=O)Nc1ccccc1[O-] ZINC000012733825 172071186 /nfs/dbraw/zinc/07/11/86/172071186.db2.gz ZNWMKBIKCRPVMY-UHFFFAOYSA-N -1 3 249.295 2.058 50 0 BEAAHM COc1ccc(C(=O)N2CCC(C)CC2)c([O-])c1 ZINC000012998446 175055578 /nfs/dbraw/zinc/05/55/78/175055578.db2.gz ZDDGTNQHJVJHFR-UHFFFAOYSA-N -1 3 249.310 2.273 50 0 BEAAHM COc1ccc(C(=O)NCCC(C)C)c([O-])c1 ZINC000012889202 175059210 /nfs/dbraw/zinc/05/92/10/175059210.db2.gz MSNKFSJUIDHPMW-UHFFFAOYSA-N -1 3 237.299 2.177 50 0 BEAAHM COc1ccc(C(=O)[O-])cc1CN1CCCCC1 ZINC000002552524 175064844 /nfs/dbraw/zinc/06/48/44/175064844.db2.gz UAHKFGGWXWIIRF-UHFFFAOYSA-N -1 3 249.310 2.379 50 0 BEAAHM COc1ccccc1-c1cc(=O)[n-]c(=S)[nH]1 ZINC000016971690 175308545 /nfs/dbraw/zinc/30/85/45/175308545.db2.gz CHIYLSFVNLCDBQ-UHFFFAOYSA-N -1 3 234.280 2.108 50 0 BEAAHM C[C@H](c1cc(F)ccc1F)N(C)CC(=O)[O-] ZINC000082249580 177031918 /nfs/dbraw/zinc/03/19/18/177031918.db2.gz RPNWETGVFDFBSQ-SSDOTTSWSA-N -1 3 229.226 2.042 50 0 BEAAHM CC[C@H](C)OCC(=O)Nc1ccc([O-])cc1F ZINC000097238344 322986589 /nfs/dbraw/zinc/98/65/89/322986589.db2.gz SZVACIXSOKYWCP-QMMMGPOBSA-N -1 3 241.262 2.285 50 0 BEAAHM Cc1cc(COC(=O)c2ccc([O-])cc2)on1 ZINC000008524181 178047193 /nfs/dbraw/zinc/04/71/93/178047193.db2.gz ZTCXMEIIFWHMAI-UHFFFAOYSA-N -1 3 233.223 2.046 50 0 BEAAHM Nc1ccc([O-])c(-c2nc3ncccc3o2)c1 ZINC000000529855 342689443 /nfs/dbraw/zinc/68/94/43/342689443.db2.gz UKOOZFNJFQWFMK-UHFFFAOYSA-N -1 3 227.223 2.178 50 0 BEAAHM N[C@@H](C(=O)[O-])c1ccc(-c2ccccc2)cc1 ZINC000004204138 342744011 /nfs/dbraw/zinc/74/40/11/342744011.db2.gz BMWOGALGPJNHSP-CYBMUJFWSA-N -1 3 227.263 2.438 50 0 BEAAHM CC(C)(C)[N-]C(=O)C(Cl)(Cl)Cl ZINC000004387433 342747433 /nfs/dbraw/zinc/74/74/33/342747433.db2.gz KHSSPZJNBPLHRP-UHFFFAOYSA-N -1 3 218.511 2.271 50 0 BEAAHM N[C@](Cc1ccccc1)(C(=O)[O-])c1ccccc1 ZINC000003677091 342736440 /nfs/dbraw/zinc/73/64/40/342736440.db2.gz YMCRTUKBQGPJNL-HNNXBMFYSA-N -1 3 241.290 2.168 50 0 BEAAHM O=c1[n-]c(-c2ccccn2)c(-c2ccccn2)o1 ZINC000006817069 342783769 /nfs/dbraw/zinc/78/37/69/342783769.db2.gz LRUZCYAUMSWZOY-UHFFFAOYSA-N -1 3 239.234 2.092 50 0 BEAAHM Cc1ccc([O-])c(C(=O)Nc2ccncc2)c1 ZINC000008746828 342804386 /nfs/dbraw/zinc/80/43/86/342804386.db2.gz FRPKSIJGAKEKTR-UHFFFAOYSA-N -1 3 228.251 2.348 50 0 BEAAHM Cc1nc(Nc2ccc(F)cc2)[n-]c(=O)c1C ZINC000013637071 342869213 /nfs/dbraw/zinc/86/92/13/342869213.db2.gz ABZSCKQLFVOMNZ-UHFFFAOYSA-N -1 3 233.246 2.269 50 0 BEAAHM CSc1[n-]nnc1C(=O)Nc1cccc(C)c1 ZINC000004475927 342873213 /nfs/dbraw/zinc/87/32/13/342873213.db2.gz DHPHQONTAVMIHU-UHFFFAOYSA-N -1 3 248.311 2.087 50 0 BEAAHM CSc1nn[n-]c1C(=O)Nc1cccc(C)c1 ZINC000004475927 342873215 /nfs/dbraw/zinc/87/32/15/342873215.db2.gz DHPHQONTAVMIHU-UHFFFAOYSA-N -1 3 248.311 2.087 50 0 BEAAHM CSc1n[n-]nc1C(=O)Nc1cccc(C)c1 ZINC000004475927 342873217 /nfs/dbraw/zinc/87/32/17/342873217.db2.gz DHPHQONTAVMIHU-UHFFFAOYSA-N -1 3 248.311 2.087 50 0 BEAAHM Cc1[nH]c(=S)[n-]c(=O)c1CCC(C)C ZINC000018067116 342931346 /nfs/dbraw/zinc/93/13/46/342931346.db2.gz UZPPDSZWSKASDE-UHFFFAOYSA-N -1 3 212.318 2.330 50 0 BEAAHM Cc1ccc([O-])c(C(=O)NCC(C)C)c1 ZINC000019837230 342959042 /nfs/dbraw/zinc/95/90/42/342959042.db2.gz LQFVADKQUZBIRE-UHFFFAOYSA-N -1 3 207.273 2.086 50 0 BEAAHM O=c1cc(-c2cccs2)[nH]c(=S)[n-]1 ZINC000026420770 343104711 /nfs/dbraw/zinc/10/47/11/343104711.db2.gz GCRWCKWTDHPWIV-UHFFFAOYSA-N -1 3 210.283 2.161 50 0 BEAAHM CCCCc1c(C)nc(C2CC2)[n-]c1=O ZINC000008648080 187248670 /nfs/dbraw/zinc/24/86/70/187248670.db2.gz JWELNDOGXWTMGY-UHFFFAOYSA-N -1 3 206.289 2.298 50 0 BEAAHM Cc1[nH]c(=O)[n-]c(=O)c1-c1ccc(C(C)C)cc1 ZINC000032576365 343238127 /nfs/dbraw/zinc/23/81/27/343238127.db2.gz LWYIZUHWWCFKSS-UHFFFAOYSA-N -1 3 244.294 2.162 50 0 BEAAHM Cc1cccc(C(=O)Nc2ccccn2)c1[O-] ZINC000012462948 187250141 /nfs/dbraw/zinc/25/01/41/187250141.db2.gz ROKWOWXGVMJLPT-UHFFFAOYSA-N -1 3 228.251 2.348 50 0 BEAAHM Cc1cc2c([O-])coc2c(Br)c1 ZINC000035652489 187258153 /nfs/dbraw/zinc/25/81/53/187258153.db2.gz WHRFNPSFAATWGJ-UHFFFAOYSA-N -1 3 227.057 2.333 50 0 BEAAHM O=c1[nH]c(-c2cccc([O-])c2)nc2ccccc21 ZINC000048603426 187269605 /nfs/dbraw/zinc/26/96/05/187269605.db2.gz XMXQFRPDUIBGED-UHFFFAOYSA-N -1 3 238.246 2.296 50 0 BEAAHM CCN(CC)C(=O)c1c[n-]c2ccccc2c1=O ZINC000000043492 344073076 /nfs/dbraw/zinc/07/30/76/344073076.db2.gz CXMNTCFDJVBULZ-UHFFFAOYSA-N -1 3 244.294 2.010 50 0 BEAAHM O=C(OC1CCCC1)c1ccc([O-])cc1 ZINC000041580669 344435733 /nfs/dbraw/zinc/43/57/33/344435733.db2.gz ABBAWHKKORANOZ-UHFFFAOYSA-N -1 3 206.241 2.492 50 0 BEAAHM COc1nnc(-c2cccc([C@@H](C)OC)c2)[n-]1 ZINC000426421055 344744155 /nfs/dbraw/zinc/74/41/55/344744155.db2.gz DWPOMLCOYSRAIR-MRVPVSSYSA-N -1 3 233.271 2.188 50 0 BEAAHM COc1nc(-c2cccc([C@@H](C)OC)c2)n[n-]1 ZINC000426421055 344744156 /nfs/dbraw/zinc/74/41/56/344744156.db2.gz DWPOMLCOYSRAIR-MRVPVSSYSA-N -1 3 233.271 2.188 50 0 BEAAHM COc1n[n-]c(-c2cccc([C@@H](C)OC)c2)n1 ZINC000426421055 344744157 /nfs/dbraw/zinc/74/41/57/344744157.db2.gz DWPOMLCOYSRAIR-MRVPVSSYSA-N -1 3 233.271 2.188 50 0 BEAAHM O=C(c1ccccc1)c1ccc2n[n-]nc2c1 ZINC000000344404 344714653 /nfs/dbraw/zinc/71/46/53/344714653.db2.gz HHGIHMOGFBYVIK-UHFFFAOYSA-N -1 3 223.235 2.189 50 0 BEAAHM Cc1cccc(C(=O)NCc2ccccn2)c1[O-] ZINC000001440429 179019169 /nfs/dbraw/zinc/01/91/69/179019169.db2.gz NWUBWLGSLDVIHI-UHFFFAOYSA-N -1 3 242.278 2.026 50 0 BEAAHM CC[C@@H](C)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000010030141 346758941 /nfs/dbraw/zinc/75/89/41/346758941.db2.gz GHZREYDCAKEYHR-SSDOTTSWSA-N -1 3 249.282 2.042 50 0 BEAAHM CC[C@@H](C)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000013939015 362818041 /nfs/dbraw/zinc/81/80/41/362818041.db2.gz UTOWMFMGBMRCDI-SSDOTTSWSA-N -1 3 249.282 2.042 50 0 BEAAHM C[C@]1(C(=O)Nc2ncccc2[O-])CCCS1 ZINC000195559185 347645734 /nfs/dbraw/zinc/64/57/34/347645734.db2.gz LUDFOFNMEPPMPM-LLVKDONJSA-N -1 3 238.312 2.011 50 0 BEAAHM Cc1ccccc1Nc1nc([O-])cs1 ZINC000012393139 179304707 /nfs/dbraw/zinc/30/47/07/179304707.db2.gz ZHBWFKCQBDLFKE-UHFFFAOYSA-N -1 3 206.270 2.036 50 0 BEAAHM O=C(N[C@H]1CCC[C@H]1F)c1cccc([O-])c1 ZINC000334673224 352361348 /nfs/dbraw/zinc/36/13/48/352361348.db2.gz BSUMYSFHDMKLSU-MNOVXSKESA-N -1 3 223.247 2.013 50 0 BEAAHM COc1cc(Br)c(C(C)=O)cc1[O-] ZINC000027546396 188009855 /nfs/dbraw/zinc/00/98/55/188009855.db2.gz ZLGLYKICXOFLEU-UHFFFAOYSA-N -1 3 245.072 2.366 50 0 BEAAHM Cc1cc(=O)[n-]c(-c2ccc(Cl)cc2)n1 ZINC000018085258 188280415 /nfs/dbraw/zinc/28/04/15/188280415.db2.gz BJQUXXXXEUWVJX-UHFFFAOYSA-N -1 3 220.659 2.399 50 0 BEAAHM O=C(c1cc([O-])ccc1F)N1CCCCC1 ZINC000261494256 491106912 /nfs/dbraw/zinc/10/69/12/491106912.db2.gz SVFUFINTBXPLEP-UHFFFAOYSA-N -1 3 223.247 2.157 50 0 BEAAHM NC(=O)c1ccc(Oc2ccccc2[O-])c(F)c1 ZINC000037674620 181300929 /nfs/dbraw/zinc/30/09/29/181300929.db2.gz QPRLDDUZJVXUMF-UHFFFAOYSA-N -1 3 247.225 2.423 50 0 BEAAHM O=C([O-])[C@@H]1CCCN1Cc1cccc(F)c1F ZINC000036889029 361577107 /nfs/dbraw/zinc/57/71/07/361577107.db2.gz JAFLOKLZEDKDEK-JTQLQIEISA-N -1 3 241.237 2.014 50 0 BEAAHM Nc1ccccc1C(=O)Nc1ccccc1[O-] ZINC000001510508 181752702 /nfs/dbraw/zinc/75/27/02/181752702.db2.gz MKMZTUZWAACTAF-UHFFFAOYSA-N -1 3 228.251 2.227 50 0 BEAAHM O=C(Cc1cccc(F)c1)Nc1ncccc1[O-] ZINC000022261990 182042132 /nfs/dbraw/zinc/04/21/32/182042132.db2.gz YQHUUXBAKJKZDI-UHFFFAOYSA-N -1 3 246.241 2.108 50 0 BEAAHM O=C(Cc1ccccc1F)Nc1ncccc1[O-] ZINC000012539726 182045507 /nfs/dbraw/zinc/04/55/07/182045507.db2.gz QIFHLLVMYQOEHO-UHFFFAOYSA-N -1 3 246.241 2.108 50 0 BEAAHM CC(=O)Cc1ccc([O-])c(Br)c1 ZINC000002529238 205457661 /nfs/dbraw/zinc/45/76/61/205457661.db2.gz BGMOZOKYYWZPRF-UHFFFAOYSA-N -1 3 229.073 2.286 50 0 BEAAHM O=C(NCCc1ccccc1)c1ccc([O-])cc1 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/nfs/dbraw/zinc/30/73/01/183307301.db2.gz YYVGPUGVMKOXOY-UHFFFAOYSA-N -1 3 230.145 2.461 50 0 BEAAHM O=c1[n-]c(C(F)(F)F)nc2ccccc21 ZINC000018085406 183308332 /nfs/dbraw/zinc/30/83/32/183308332.db2.gz LOKVXDVFZJAQMR-UHFFFAOYSA-N -1 3 214.146 2.354 50 0 BEAAHM CCCO[N-]C(=O)Nc1ccccc1C ZINC000002699766 169311171 /nfs/dbraw/zinc/31/11/71/169311171.db2.gz SPROVRAJPAMAIF-UHFFFAOYSA-N -1 3 208.261 2.458 50 0 BEAAHM O=S(=O)(Cc1ccccc1)[N-]c1cccnc1 ZINC000000255679 383847926 /nfs/dbraw/zinc/84/79/26/383847926.db2.gz GHGWCMHDQSCDJL-UHFFFAOYSA-N -1 3 248.307 2.024 50 0 BEAAHM COC(=O)c1cccc2c(Cl)[n-]nc21 ZINC000089196121 383940487 /nfs/dbraw/zinc/94/04/87/383940487.db2.gz MZZPKAPXWPCBDF-UHFFFAOYSA-N -1 3 210.620 2.003 50 0 BEAAHM COC(=O)c1cccc2c(Cl)n[n-]c21 ZINC000089196121 383940496 /nfs/dbraw/zinc/94/04/96/383940496.db2.gz MZZPKAPXWPCBDF-UHFFFAOYSA-N -1 3 210.620 2.003 50 0 BEAAHM O=C([O-])CNCc1c(Cl)cccc1Cl ZINC000004670101 384053780 /nfs/dbraw/zinc/05/37/80/384053780.db2.gz 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487859641 /nfs/dbraw/zinc/85/96/41/487859641.db2.gz PRSRAMQMBXDMPD-UHFFFAOYSA-N -1 3 211.286 2.286 50 0 BEAAHM COc1ccc(Br)c([O-])c1 ZINC000002585990 523487500 /nfs/dbraw/zinc/48/75/00/523487500.db2.gz KHGMUWBYGFWGCZ-UHFFFAOYSA-N -1 3 203.035 2.163 50 0 BEAAHM [O-]c1ccc(-c2cc[nH]n2)cc1-c1ccno1 ZINC000828919790 968813832 /nfs/dbraw/zinc/81/38/32/968813832.db2.gz LMLMWSNCCJVTDJ-UHFFFAOYSA-N -1 3 227.223 2.437 50 0 BEAAHM Cc1cc(=O)c2c([n-]n(-c3ccccc3)c2=O)[nH]1 ZINC000100166310 178196933 /nfs/dbraw/zinc/19/69/33/178196933.db2.gz VWGDCQHLEMVONU-UHFFFAOYSA-N -1 3 241.250 2.140 50 0 BEAAHM Cc1cc(=O)c2c([O-])n(-c3ccccc3)nc2[nH]1 ZINC000100166310 178196936 /nfs/dbraw/zinc/19/69/36/178196936.db2.gz VWGDCQHLEMVONU-UHFFFAOYSA-N -1 3 241.250 2.140 50 0 BEAAHM Cc1ccc(-n2[n-]c(=O)c3cccnc32)cc1 ZINC000001397117 178344482 /nfs/dbraw/zinc/34/44/82/178344482.db2.gz RVMYCAZASWLQEQ-UHFFFAOYSA-N -1 3 225.251 2.022 50 0 BEAAHM CC(C)(C)c1cc(F)c2c(cn[n-]c2=O)c1 ZINC000081991258 398271557 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Clc1ccc(Cc2nn[n-]n2)cc1Cl ZINC000020521731 342989389 /nfs/dbraw/zinc/98/93/89/342989389.db2.gz MVQKYNNNQDIQBR-UHFFFAOYSA-N -1 3 229.070 2.097 50 0 BEAAHM Cc1ccc(CN2CC=C(C(=O)[O-])CC2)cc1 ZINC000032918658 343244500 /nfs/dbraw/zinc/24/45/00/343244500.db2.gz YVBQMEGTGKSVAT-UHFFFAOYSA-N -1 3 231.295 2.212 50 0 BEAAHM C[C@]1(C(=O)Nc2ccccc2[O-])CC1(F)F ZINC000335641917 136308656 /nfs/dbraw/zinc/30/86/56/136308656.db2.gz XKVFNADVWWAYFK-SNVBAGLBSA-N -1 3 227.210 2.376 50 0 BEAAHM Cc1c([O-])nc(-c2ccc(Cl)cc2)oc1=O ZINC000016265002 347166447 /nfs/dbraw/zinc/16/64/47/347166447.db2.gz RDBXSJYMVOFHDF-UHFFFAOYSA-N -1 3 237.642 2.369 50 0 BEAAHM CC(C)(C)c1ccc(-c2nnn[n-]2)cc1 ZINC000000118683 188098732 /nfs/dbraw/zinc/09/87/32/188098732.db2.gz QHSLNQKCYGFLER-UHFFFAOYSA-N -1 3 202.261 2.164 50 0 BEAAHM CC(C)(C)c1ccc(-c2nn[n-]n2)cc1 ZINC000000118683 188098734 /nfs/dbraw/zinc/09/87/34/188098734.db2.gz QHSLNQKCYGFLER-UHFFFAOYSA-N -1 3 202.261 2.164 50 0 BEAAHM CC(C)[C@@H]1C[C@@](N)(C(=O)[O-])c2ccccc21 ZINC000170091527 188161562 /nfs/dbraw/zinc/16/15/62/188161562.db2.gz GKXUZTINRJOQLC-GWCFXTLKSA-N -1 3 219.284 2.069 50 0 BEAAHM CC1(F)CC(NC(=O)c2cccc([O-])c2)C1 ZINC000334524066 353894725 /nfs/dbraw/zinc/89/47/25/353894725.db2.gz CIXKMSOVLVMXNI-UHFFFAOYSA-N -1 3 223.247 2.013 50 0 BEAAHM CCS(=O)(=O)[N-]c1ccc(Cl)cc1F ZINC000006048791 355734160 /nfs/dbraw/zinc/73/41/60/355734160.db2.gz OGPLWFYEABZFJR-UHFFFAOYSA-N -1 3 237.683 2.241 50 0 BEAAHM COCc1n[n-]c(=S)n1-c1ccc(C)cc1C ZINC000006400400 358009491 /nfs/dbraw/zinc/00/94/91/358009491.db2.gz TZKMDLSAGBIWRJ-UHFFFAOYSA-N -1 3 249.339 2.319 50 0 BEAAHM CC[C@]1(c2ccc(C(C)C)cc2)NC(=O)[N-]C1=O ZINC000041583533 361567403 /nfs/dbraw/zinc/56/74/03/361567403.db2.gz QFXJAIMMDDEZPW-CQSZACIVSA-N -1 3 246.310 2.255 50 0 BEAAHM CCN(CC)Cc1csc(C(=O)[O-])c1 ZINC000002254664 368143591 /nfs/dbraw/zinc/14/35/91/368143591.db2.gz MJKMCENYVHMQCB-UHFFFAOYSA-N -1 3 213.302 2.288 50 0 BEAAHM CC(C)(C(=O)c1ccc([O-])cc1)N1CCCC1 ZINC000096027072 371380930 /nfs/dbraw/zinc/38/09/30/371380930.db2.gz FTZHSAKFFIJPKE-UHFFFAOYSA-N -1 3 233.311 2.449 50 0 BEAAHM O=C(NCC1CC1)c1c[n-]nc1-c1cccs1 ZINC000072329478 182142543 /nfs/dbraw/zinc/14/25/43/182142543.db2.gz ZFRPJRAYZLPBDI-UHFFFAOYSA-N -1 3 247.323 2.278 50 0 BEAAHM O=c1cc(-c2ccccc2)nc(N2CCCC2)[n-]1 ZINC000040887683 373871758 /nfs/dbraw/zinc/87/17/58/373871758.db2.gz AEFFGSIAVGSXLN-UHFFFAOYSA-N -1 3 241.294 2.037 50 0 BEAAHM COc1ccc([O-])c(C(=O)N2CCCCC2)c1 ZINC000032865936 205920987 /nfs/dbraw/zinc/92/09/87/205920987.db2.gz CTBBQKQYXQAWGY-UHFFFAOYSA-N -1 3 235.283 2.027 50 0 BEAAHM O=C([N-]c1cnns1)Nc1ccccc1 ZINC000000073715 182376098 /nfs/dbraw/zinc/37/60/98/182376098.db2.gz HFCYZXMHUIHAQI-UHFFFAOYSA-N -1 3 220.257 2.182 50 0 in-vitro BEAAHM O=C(Nc1ncccc1[O-])c1cc(Cl)ccn1 ZINC000028024512 182399279 /nfs/dbraw/zinc/39/92/79/182399279.db2.gz WKGYMEWBOFPGND-UHFFFAOYSA-N -1 3 249.657 2.088 50 0 BEAAHM O=C(Nc1ncccc1[O-])[C@@H]1CC=CCC1 ZINC000022262965 182399993 /nfs/dbraw/zinc/39/99/93/182399993.db2.gz UTBLDJJIUZEMHS-SECBINFHSA-N -1 3 218.256 2.082 50 0 BEAAHM O[C@H]([N-]c1nccs1)C(Cl)(Cl)Cl ZINC000001481750 183228476 /nfs/dbraw/zinc/22/84/76/183228476.db2.gz MHDSRPZFJLLBKM-VKHMYHEASA-N -1 3 247.534 2.244 50 0 BEAAHM O=c1nc(C(F)(F)F)cc(C(F)(F)F)[n-]1 ZINC000094986249 183306359 /nfs/dbraw/zinc/30/63/59/183306359.db2.gz JWPLYXFCYGZTEP-UHFFFAOYSA-N -1 3 232.083 2.220 50 0 BEAAHM O=c1[nH]nc2c3cc(F)c(F)cc3[n-]cc1-2 ZINC000019626612 183306742 /nfs/dbraw/zinc/30/67/42/183306742.db2.gz XSRCQLGOQXCMSP-UHFFFAOYSA-N -1 3 221.166 2.095 50 0 BEAAHM Cc1cc(C)c2c(c1)O[C@](O)(C(F)F)C=C2[O-] ZINC000000236268 383845926 /nfs/dbraw/zinc/84/59/26/383845926.db2.gz KTGDBOSVPWIRTE-LBPRGKRZSA-N -1 3 242.221 2.222 50 0 BEAAHM CS(=O)(=O)[N-]c1cc(Cl)cc(Cl)c1 ZINC000000304570 383853777 /nfs/dbraw/zinc/85/37/77/383853777.db2.gz VLHMUTDVVYTQDE-UHFFFAOYSA-N -1 3 240.111 2.365 50 0 BEAAHM O=C([O-])C1CCN(Cc2ccsc2)CC1 ZINC000003747782 384027000 /nfs/dbraw/zinc/02/70/00/384027000.db2.gz NJHMALTXVBIZMY-UHFFFAOYSA-N -1 3 225.313 2.045 50 0 BEAAHM O=C([O-])C1CCN(Cc2ccc(F)cc2)CC1 ZINC000003747663 384026143 /nfs/dbraw/zinc/02/61/43/384026143.db2.gz PSJJEFFBTUTEBB-UHFFFAOYSA-N -1 3 237.274 2.122 50 0 BEAAHM COC(=O)[C@H](OC)c1c([O-])ccc2ccccc21 ZINC000003884048 384031336 /nfs/dbraw/zinc/03/13/36/384031336.db2.gz PUNFRYALCFFYAM-CYBMUJFWSA-N -1 3 246.262 2.406 50 0 BEAAHM CC(=O)Nc1cc(-c2csc(N)n2)ccc1[O-] ZINC000003888947 384033661 /nfs/dbraw/zinc/03/36/61/384033661.db2.gz HCYCFCBZPVGADV-UHFFFAOYSA-N -1 3 249.295 2.056 50 0 BEAAHM O=C1[N-]c2ccc(Cl)c(Cl)c2C1=O ZINC000004530445 384066967 /nfs/dbraw/zinc/06/69/67/384066967.db2.gz WWSWHYAXEFLETD-UHFFFAOYSA-N -1 3 216.023 2.128 50 0 in-vivo BEAAHM O=C(Nc1ccccc1[O-])C1(CF)CCC1 ZINC000335515607 384298517 /nfs/dbraw/zinc/29/85/17/384298517.db2.gz PDRZYOBHJANRJB-UHFFFAOYSA-N -1 3 223.247 2.471 50 0 BEAAHM C[C@H](NC(=O)c1cccc([O-])c1)C(C)(F)F ZINC000335656542 384455359 /nfs/dbraw/zinc/45/53/59/384455359.db2.gz LLEKRPIDDYDDEA-ZETCQYMHSA-N -1 3 229.226 2.166 50 0 BEAAHM [O-]c1cc2c[nH]nc2c(Br)c1 ZINC000084235812 384437768 /nfs/dbraw/zinc/43/77/68/384437768.db2.gz ZEMGQGFUMYTDTQ-UHFFFAOYSA-N -1 3 213.034 2.031 50 0 BEAAHM O=C1[N-]c2ccc(-c3ccccc3)cc2C1=O ZINC000016948211 384476404 /nfs/dbraw/zinc/47/64/04/384476404.db2.gz SCYQIRIBDBKXGG-UHFFFAOYSA-N -1 3 223.231 2.488 50 0 BEAAHM CCC[C@](C)(O)C(=O)Nc1ccc([O-])cc1F ZINC000119568613 384728735 /nfs/dbraw/zinc/72/87/35/384728735.db2.gz NJMCGJDUEMHDLF-LBPRGKRZSA-N -1 3 241.262 2.021 50 0 BEAAHM COC(=O)c1ccc([O-])cc1C(F)(F)F ZINC000022113092 384733287 /nfs/dbraw/zinc/73/32/87/384733287.db2.gz OLSWKTCQCZAEOW-UHFFFAOYSA-N -1 3 220.146 2.198 50 0 BEAAHM O=C(CCc1cccs1)Nc1ncccc1[O-] ZINC000022263850 384750091 /nfs/dbraw/zinc/75/00/91/384750091.db2.gz PUBOLUBYJVUERY-UHFFFAOYSA-N -1 3 248.307 2.420 50 0 BEAAHM C[C@H](c1ccccc1F)N1CC[C@@H](C(=O)[O-])C1 ZINC000226445795 385016586 /nfs/dbraw/zinc/01/65/86/385016586.db2.gz QGBYAHVRAJXYBH-NXEZZACHSA-N -1 3 237.274 2.293 50 0 BEAAHM CCCC[C@@H](CC)C(=O)[N-]C1=NCCS1 ZINC000005466601 385117062 /nfs/dbraw/zinc/11/70/62/385117062.db2.gz BOJOIVUYTYKROJ-SECBINFHSA-N -1 3 228.361 2.422 50 0 BEAAHM Cc1ccc(C(=O)Nc2ncccc2[O-])cc1 ZINC000012536601 385853179 /nfs/dbraw/zinc/85/31/79/385853179.db2.gz AAIWUDITVLKGCD-UHFFFAOYSA-N -1 3 228.251 2.348 50 0 BEAAHM C[C@@](N)(C(=O)[O-])c1cc(Cl)cc(Cl)c1 ZINC000238411661 386480681 /nfs/dbraw/zinc/48/06/81/386480681.db2.gz IWMDICBGBPNXAH-VIFPVBQESA-N -1 3 234.082 2.252 50 0 BEAAHM O=C1C=C([O-])[C@@H]2c3ccccc3CC[C@H]2C1 ZINC000045027557 387274785 /nfs/dbraw/zinc/27/47/85/387274785.db2.gz WULHCTYABJYDEK-HZMBPMFUSA-N -1 3 214.264 2.265 50 0 BEAAHM CCO[N-]C(=O)CCc1ccc([C@@H]2C[C@H]2C)o1 ZINC000040476694 387420216 /nfs/dbraw/zinc/42/02/16/387420216.db2.gz VKSQOZWFRYXPCR-MWLCHTKSSA-N -1 3 237.299 2.403 50 0 BEAAHM O=c1[nH]c(-c2ccc([O-])cc2)nc2ccccc21 ZINC000005177943 387512961 /nfs/dbraw/zinc/51/29/61/387512961.db2.gz HMZVOPJPTNTGGO-UHFFFAOYSA-N -1 3 238.246 2.296 50 0 in-vitro BEAAHM Cc1nc(C)c(C(=O)Nc2ncccc2[O-])s1 ZINC000065519246 388081456 /nfs/dbraw/zinc/08/14/56/388081456.db2.gz CQIDYMYEYTXAIC-UHFFFAOYSA-N -1 3 249.295 2.113 50 0 BEAAHM O=C(CCCn1cccc1)Nc1ccncc1[O-] ZINC000097237577 388836068 /nfs/dbraw/zinc/83/60/68/388836068.db2.gz LHCLXPRRVPDEIX-UHFFFAOYSA-N -1 3 245.282 2.008 50 0 BEAAHM CC1CCN(Cc2ccc(C(=O)[O-])o2)CC1 ZINC000006674495 168184422 /nfs/dbraw/zinc/18/44/22/168184422.db2.gz PBBKTCULMQMPMT-UHFFFAOYSA-N -1 3 223.272 2.210 50 0 BEAAHM CCOC(=O)c1cc([O-])ccc1Br ZINC000071257051 170293138 /nfs/dbraw/zinc/29/31/38/170293138.db2.gz BJWKSJXBOQFQEU-UHFFFAOYSA-N -1 3 245.072 2.331 50 0 BEAAHM CC[C@@H]1c2ccccc2CCN1CCC(=O)[O-] ZINC000095960018 171162874 /nfs/dbraw/zinc/16/28/74/171162874.db2.gz JHCXSPBNBNGBOI-CYBMUJFWSA-N -1 3 233.311 2.471 50 0 BEAAHM CC[C@H](C)NC(=O)c1cc(C)ccc1[O-] ZINC000019837177 171336275 /nfs/dbraw/zinc/33/62/75/171336275.db2.gz ZNPWZSLSDMFLIV-VIFPVBQESA-N -1 3 207.273 2.229 50 0 BEAAHM COCCOc1ccc([O-])c(Cl)c1 ZINC000261493952 174368486 /nfs/dbraw/zinc/36/84/86/174368486.db2.gz MOSAOGVNIOCOFW-UHFFFAOYSA-N -1 3 202.637 2.071 50 0 BEAAHM COc1ccc(-c2csc(N)n2)c([O-])c1 ZINC000015956992 175037664 /nfs/dbraw/zinc/03/76/64/175037664.db2.gz CYMNSEWJAXMDRV-UHFFFAOYSA-N -1 3 222.269 2.107 50 0 BEAAHM COc1ccc(OC)c(C2CC(=O)C=C([O-])C2)c1 ZINC000100139688 175164582 /nfs/dbraw/zinc/16/45/82/175164582.db2.gz IORAMGISNOTYIW-UHFFFAOYSA-N -1 3 248.278 2.110 50 0 BEAAHM COc1cccc(C(=O)N(C)C2CCCC2)c1[O-] ZINC000032845234 175242700 /nfs/dbraw/zinc/24/27/00/175242700.db2.gz HAQJPTDNPFKHJG-UHFFFAOYSA-N -1 3 249.310 2.415 50 0 BEAAHM S=c1cc(-c2ccccc2)nc2[n-]cnn21 ZINC000108803884 487842319 /nfs/dbraw/zinc/84/23/19/487842319.db2.gz FUBSSZMTDXMLIA-UHFFFAOYSA-N -1 3 228.280 2.454 50 0 BEAAHM O=C(CCc1ccco1)[N-]OCc1ccccc1 ZINC000025039049 526620804 /nfs/dbraw/zinc/62/08/04/526620804.db2.gz YHMPBFFJQDIHMB-UHFFFAOYSA-N -1 3 245.278 2.460 50 0 BEAAHM CCC[N@H+](Cc1ccccc1[O-])[C@@H](C)C(=O)[O-] ZINC000236733401 600851386 /nfs/dbraw/zinc/85/13/86/600851386.db2.gz BAKGPMFMMJCWHN-JTQLQIEISA-N -1 3 237.299 2.077 50 0 BEAAHM CCC[N@@H+](Cc1ccccc1[O-])[C@@H](C)C(=O)[O-] ZINC000236733401 600851387 /nfs/dbraw/zinc/85/13/87/600851387.db2.gz BAKGPMFMMJCWHN-JTQLQIEISA-N -1 3 237.299 2.077 50 0 BEAAHM O=c1ccnc(C=Cc2ccc(F)cc2F)[n-]1 ZINC000098052969 631683017 /nfs/dbraw/zinc/68/30/17/631683017.db2.gz VINARUFOTPEPQA-RQOWECAXSA-N -1 3 234.205 2.219 50 0 BEAAHM Cc1cc(NC(=O)c2cnn[n-]2)ccc1Cl ZINC000137236774 178151501 /nfs/dbraw/zinc/15/15/01/178151501.db2.gz KAXVOTAOXSKKOI-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1cc(NC(=O)c2c[n-]nn2)ccc1Cl ZINC000137236774 178151502 /nfs/dbraw/zinc/15/15/02/178151502.db2.gz KAXVOTAOXSKKOI-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1cc(NC(=O)c2cn[n-]n2)ccc1Cl ZINC000137236774 178151505 /nfs/dbraw/zinc/15/15/05/178151505.db2.gz KAXVOTAOXSKKOI-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM FC(F)(F)c1nc(-c2ccccc2)n[n-]1 ZINC000034203934 538954218 /nfs/dbraw/zinc/95/42/18/538954218.db2.gz DEVRZHXKHXGIIY-UHFFFAOYSA-N -1 3 213.162 2.491 50 0 BEAAHM CCCc1cc(=O)c2c([O-])cccc2o1 ZINC000000133000 342676337 /nfs/dbraw/zinc/67/63/37/342676337.db2.gz MMAADJQJDFQBDB-UHFFFAOYSA-N -1 3 204.225 2.451 50 0 BEAAHM CCCc1cc([O-])c2c(=O)cccc-2o1 ZINC000000133000 342676338 /nfs/dbraw/zinc/67/63/38/342676338.db2.gz MMAADJQJDFQBDB-UHFFFAOYSA-N -1 3 204.225 2.451 50 0 BEAAHM CC(C)(C)c1ccc(-c2cc([O-])nc(=O)o2)cc1 ZINC000000142938 342677003 /nfs/dbraw/zinc/67/70/03/342677003.db2.gz SIJDJNHBQRFNAP-UHFFFAOYSA-N -1 3 245.278 2.293 50 0 BEAAHM CC(C)(C)c1ccc(-c2cc(=O)[n-]c(=O)o2)cc1 ZINC000000142938 342677004 /nfs/dbraw/zinc/67/70/04/342677004.db2.gz SIJDJNHBQRFNAP-UHFFFAOYSA-N -1 3 245.278 2.293 50 0 BEAAHM CC(C)(C)CNC(=O)c1ccccc1[O-] ZINC000000472008 342688351 /nfs/dbraw/zinc/68/83/51/342688351.db2.gz WUMQTTSAODFXFE-UHFFFAOYSA-N -1 3 207.273 2.168 50 0 BEAAHM COC([O-])=NC(=S)Nc1ccc(C)c(C)c1 ZINC000000556244 342690131 /nfs/dbraw/zinc/69/01/31/342690131.db2.gz UHWHBLORODYFPE-UHFFFAOYSA-N -1 3 238.312 2.356 50 0 BEAAHM COC(=O)[N-]C(=S)Nc1ccc(C)c(C)c1 ZINC000000556244 342690133 /nfs/dbraw/zinc/69/01/33/342690133.db2.gz UHWHBLORODYFPE-UHFFFAOYSA-N -1 3 238.312 2.356 50 0 BEAAHM N[C@@H](C(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000004227574 342744937 /nfs/dbraw/zinc/74/49/37/342744937.db2.gz NHRIRGQUPAYPDT-SSDOTTSWSA-N -1 3 220.055 2.078 50 0 BEAAHM N[C@H](C(=O)[O-])c1c(Cl)cccc1Cl ZINC000003676997 342736422 /nfs/dbraw/zinc/73/64/22/342736422.db2.gz CEAIBRZKLBUDQF-ZETCQYMHSA-N -1 3 220.055 2.078 50 0 biogenic BEAAHM O=C([O-])[C@@H]1CCCN1Cc1cccc(Cl)c1 ZINC000003747854 342737477 /nfs/dbraw/zinc/73/74/77/342737477.db2.gz ZYBCTKJORPOWEA-NSHDSACASA-N -1 3 239.702 2.389 50 0 BEAAHM S=c1ccc2nnc(-c3ccccc3)n2[n-]1 ZINC000006139932 342774417 /nfs/dbraw/zinc/77/44/17/342774417.db2.gz ZFSRIRQNMXGKGG-UHFFFAOYSA-N -1 3 228.280 2.080 50 0 BEAAHM O=C([O-])c1ccc(OCCN2CCCCC2)cc1 ZINC000006681910 342780842 /nfs/dbraw/zinc/78/08/42/342780842.db2.gz XARCCBKWQPACEO-UHFFFAOYSA-N -1 3 249.310 2.250 50 0 in-vitro BEAAHM O=C(c1cccc([O-])c1)N1CCCCC1 ZINC000006760627 342782601 /nfs/dbraw/zinc/78/26/01/342782601.db2.gz QBMGIYKRXFEBPF-UHFFFAOYSA-N -1 3 205.257 2.018 50 0 BEAAHM CC1(C)Cc2ccccc2-c2nc[n-]c(=O)c21 ZINC000008743667 342804410 /nfs/dbraw/zinc/80/44/10/342804410.db2.gz NINHCXRMCGYAIJ-UHFFFAOYSA-N -1 3 226.279 2.271 50 0 BEAAHM Cc1ccc([O-])c(C(=O)NC2CCCC2)c1 ZINC000012996361 342862602 /nfs/dbraw/zinc/86/26/02/342862602.db2.gz OSSCSLHTGVCDOH-UHFFFAOYSA-N -1 3 219.284 2.373 50 0 BEAAHM CN(C)[C@H](C(=O)[O-])c1ccccc1Cl ZINC000016873056 342916308 /nfs/dbraw/zinc/91/63/08/342916308.db2.gz LIXFURHZDYVNLV-VIFPVBQESA-N -1 3 213.664 2.027 50 0 BEAAHM CCOc1ccc(C2CC(=O)C=C([O-])C2)cc1 ZINC000020176423 342974139 /nfs/dbraw/zinc/97/41/39/342974139.db2.gz CHMDXLOVGGCOIX-UHFFFAOYSA-N -1 3 232.279 2.491 50 0 BEAAHM CCCc1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000037409035 343344676 /nfs/dbraw/zinc/34/46/76/343344676.db2.gz KRSOVLHLLUQZRA-UHFFFAOYSA-N -1 3 214.268 2.389 50 0 BEAAHM CCOc1ccccc1Nc1nc([O-])cs1 ZINC000011637991 344395975 /nfs/dbraw/zinc/39/59/75/344395975.db2.gz ZIHUXCKOBAODIL-UHFFFAOYSA-N -1 3 236.296 2.127 50 0 BEAAHM CC(C)(C)c1ccc([C@H](N)C(=O)[O-])s1 ZINC000000191910 187407868 /nfs/dbraw/zinc/40/78/68/187407868.db2.gz XBWDLTVOXPCHEE-QMMMGPOBSA-N -1 3 213.302 2.130 50 0 BEAAHM O=C([O-])[C@@H]1CCCCN1Cc1ccccc1F ZINC000003754791 350911743 /nfs/dbraw/zinc/91/17/43/350911743.db2.gz ZFWBRKWMVFIPDB-LBPRGKRZSA-N -1 3 237.274 2.265 50 0 BEAAHM [O-]C1=C[C@@](O)(C(F)F)Oc2ccc(Cl)cc21 ZINC000002479540 188100591 /nfs/dbraw/zinc/10/05/91/188100591.db2.gz YDTRNTLELXJIIE-JTQLQIEISA-N -1 3 248.612 2.259 50 0 BEAAHM Cc1cc(=O)[n-]c(-c2cccc(Cl)c2)n1 ZINC000013468356 188106351 /nfs/dbraw/zinc/10/63/51/188106351.db2.gz MSWLJZURSBZZKE-UHFFFAOYSA-N -1 3 220.659 2.399 50 0 BEAAHM CC(C)(C)n1[n-]c(=O)c2ccc(F)cc21 ZINC000067341867 188128935 /nfs/dbraw/zinc/12/89/35/188128935.db2.gz PBQAHUMFKNAKNG-UHFFFAOYSA-N -1 3 208.236 2.224 50 0 BEAAHM CCCCCOc1ccc([C@H](N)C(=O)[O-])cc1 ZINC000003676961 168731434 /nfs/dbraw/zinc/73/14/34/168731434.db2.gz FSQMLVRYEBEDNM-LBPRGKRZSA-N -1 3 237.299 2.340 50 0 BEAAHM CCCCc1cc([N-]C(=O)[C@H]2CCCO2)on1 ZINC000075092677 356817542 /nfs/dbraw/zinc/81/75/42/356817542.db2.gz XTMKVZORLSCVEL-SNVBAGLBSA-N -1 3 238.287 2.135 50 0 BEAAHM O=c1[n-]c(=O)n(C2CCCC2)cc1C(F)(F)F ZINC000685944113 538887052 /nfs/dbraw/zinc/88/70/52/538887052.db2.gz MPDCEBMSOGCUMT-UHFFFAOYSA-N -1 3 248.204 2.083 50 0 BEAAHM Cc1c(Cl)cccc1NC(=O)c1cnn[n-]1 ZINC000048888955 358061958 /nfs/dbraw/zinc/06/19/58/358061958.db2.gz AXXHISJQFVOAHD-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1c(Cl)cccc1NC(=O)c1c[n-]nn1 ZINC000048888955 358061960 /nfs/dbraw/zinc/06/19/60/358061960.db2.gz AXXHISJQFVOAHD-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1c(Cl)cccc1NC(=O)c1cn[n-]n1 ZINC000048888955 358061961 /nfs/dbraw/zinc/06/19/61/358061961.db2.gz AXXHISJQFVOAHD-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM CCc1[nH]nc(NCc2nc(C)ccc2[O-])c1C ZINC000095427577 371283385 /nfs/dbraw/zinc/28/33/85/371283385.db2.gz CVHUVUHOYRTVBH-UHFFFAOYSA-N -1 3 246.314 2.302 50 0 BEAAHM O=C([N-]C1=NCCS1)[C@H]1C[C@H]1c1ccccc1 ZINC000002737102 182093202 /nfs/dbraw/zinc/09/32/02/182093202.db2.gz KRMDOGUODZDKRY-QWRGUYRKSA-N -1 3 246.335 2.009 50 0 BEAAHM O=C(NC1CCCCC1)c1ccccc1[O-] ZINC000000389183 182114025 /nfs/dbraw/zinc/11/40/25/182114025.db2.gz HYLCRKVCRPLFRE-UHFFFAOYSA-N -1 3 219.284 2.455 50 0 BEAAHM O=C(NC1CCCC1)c1ccccc1[O-] ZINC000005583642 182110987 /nfs/dbraw/zinc/11/09/87/182110987.db2.gz UVXPTNQUYBGLKC-UHFFFAOYSA-N -1 3 205.257 2.065 50 0 BEAAHM CC(C)c1nc(CN2CCCC[C@@H]2C)cc(=O)[n-]1 ZINC000041362491 374135243 /nfs/dbraw/zinc/13/52/43/374135243.db2.gz HIQHURXJRXOZDR-NSHDSACASA-N -1 3 249.358 2.268 50 0 BEAAHM O=C(NCc1cccs1)c1ccccc1[O-] ZINC000000139676 182264392 /nfs/dbraw/zinc/26/43/92/182264392.db2.gz XTDYYXLPYSQGGZ-UHFFFAOYSA-N -1 3 233.292 2.384 50 0 BEAAHM O=C([N-]c1c(F)cccc1F)c1cnccn1 ZINC000044866581 182346803 /nfs/dbraw/zinc/34/68/03/182346803.db2.gz FQAJXAOZQPKXCO-UHFFFAOYSA-N -1 3 235.193 2.007 50 0 BEAAHM O=C([O-])CNCc1ccc(Cl)cc1Cl ZINC000019787687 182467470 /nfs/dbraw/zinc/46/74/70/182467470.db2.gz NMMRCGLFNFEBJC-UHFFFAOYSA-N -1 3 234.082 2.168 50 0 BEAAHM O=C(c1ccccc1[O-])N1CCCCC1 ZINC000000487876 182680708 /nfs/dbraw/zinc/68/07/08/182680708.db2.gz PRRBIQSVUGRKOU-UHFFFAOYSA-N -1 3 205.257 2.018 50 0 BEAAHM O=c1ccnc(-c2ccc(Cl)cc2)[n-]1 ZINC000032217908 183005878 /nfs/dbraw/zinc/00/58/78/183005878.db2.gz VQRSIMLDRAXXQX-UHFFFAOYSA-N -1 3 206.632 2.090 50 0 BEAAHM [O-][C@@]1(C(F)F)CC(/C=C\c2cccs2)=NO1 ZINC000097426975 183215811 /nfs/dbraw/zinc/21/58/11/183215811.db2.gz RFYVQJGHGHWEEJ-XOULXFPDSA-N -1 3 245.250 2.491 50 0 BEAAHM [O-]c1ccc(F)cc1I ZINC000034371295 183274855 /nfs/dbraw/zinc/27/48/55/183274855.db2.gz FTTVHYAABUMDNX-UHFFFAOYSA-N -1 3 237.999 2.136 50 0 BEAAHM O=c1[n-]c(-c2ccccn2)nc2ccccc21 ZINC000008579987 183307291 /nfs/dbraw/zinc/30/72/91/183307291.db2.gz QLWDRAMFFJADEJ-UHFFFAOYSA-N -1 3 223.235 2.397 50 0 BEAAHM [O-]c1ccccc1-c1nnc2n1CCCCC2 ZINC000017835755 183300230 /nfs/dbraw/zinc/30/02/30/183300230.db2.gz XOMBXKRLKULZBZ-UHFFFAOYSA-N -1 3 229.283 2.377 50 0 BEAAHM O=S(=O)([N-]C1CCCCC1)c1cccs1 ZINC000000241699 383974474 /nfs/dbraw/zinc/97/44/74/383974474.db2.gz BVFHYQDHIVGFSH-UHFFFAOYSA-N -1 3 245.369 2.359 50 0 BEAAHM CCCC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000006699560 384162761 /nfs/dbraw/zinc/16/27/61/384162761.db2.gz WWZHEDYFMNESLR-UHFFFAOYSA-N -1 3 249.282 2.043 50 0 BEAAHM CC(=O)c1c(=O)cc[n-]c1C(F)(F)F ZINC000008826586 384222219 /nfs/dbraw/zinc/22/22/19/384222219.db2.gz URVYIANWVKDPOL-UHFFFAOYSA-N -1 3 205.135 2.009 50 0 BEAAHM c1ccc2c(c1)[nH]c1c2CCC[C@@H]1c1nnn[n-]1 ZINC000012360261 384313149 /nfs/dbraw/zinc/31/31/49/384313149.db2.gz YHYKGFZOFABBRE-JTQLQIEISA-N -1 3 239.282 2.149 50 0 BEAAHM c1ccc2c(c1)[nH]c1c2CCC[C@@H]1c1nn[n-]n1 ZINC000012360261 384313154 /nfs/dbraw/zinc/31/31/54/384313154.db2.gz YHYKGFZOFABBRE-JTQLQIEISA-N -1 3 239.282 2.149 50 0 BEAAHM O=C(/C=C/Br)Nc1ccccc1[O-] ZINC000170623900 384342926 /nfs/dbraw/zinc/34/29/26/384342926.db2.gz AUARADZTHYUILV-AATRIKPKSA-N -1 3 242.072 2.239 50 0 BEAAHM CN(C)c1ccc(C2CC(=O)C=C([O-])C2)cc1 ZINC000100014400 384609069 /nfs/dbraw/zinc/60/90/69/384609069.db2.gz WANNTJAQMZXABU-UHFFFAOYSA-N -1 3 231.295 2.158 50 0 BEAAHM CC(=O)Nc1cc(C(F)(F)F)ccc1[O-] ZINC000081458936 384617964 /nfs/dbraw/zinc/61/79/64/384617964.db2.gz HLRHQQAQHBXWCG-UHFFFAOYSA-N -1 3 219.162 2.369 50 0 BEAAHM Cc1cnccc1[N-]S(=O)(=O)c1ccccc1 ZINC000075496556 384688140 /nfs/dbraw/zinc/68/81/40/384688140.db2.gz RQMLOMVRIBFEJS-UHFFFAOYSA-N -1 3 248.307 2.191 50 0 BEAAHM Cc1nc(-c2ccnc(Cl)c2)[n-]c(=O)c1C ZINC000057218706 384930415 /nfs/dbraw/zinc/93/04/15/384930415.db2.gz PAIRXQOMYHXSSQ-UHFFFAOYSA-N -1 3 235.674 2.102 50 0 BEAAHM CCCCCC(=O)[N-]OCc1cc(C)on1 ZINC000096412927 385126934 /nfs/dbraw/zinc/12/69/34/385126934.db2.gz PISQRPLVTOLIAP-UHFFFAOYSA-N -1 3 226.276 2.111 50 0 BEAAHM Cc1ccc(Cl)c(NC(=O)c2cnn[n-]2)c1 ZINC000206653417 385189039 /nfs/dbraw/zinc/18/90/39/385189039.db2.gz SRFIOKNJNNXJNA-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1ccc(Cl)c(NC(=O)c2c[n-]nn2)c1 ZINC000206653417 385189040 /nfs/dbraw/zinc/18/90/40/385189040.db2.gz SRFIOKNJNNXJNA-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM Cc1ccc(Cl)c(NC(=O)c2cn[n-]n2)c1 ZINC000206653417 385189045 /nfs/dbraw/zinc/18/90/45/385189045.db2.gz SRFIOKNJNNXJNA-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM O=C([O-])C[C@H](c1cccnc1)N1CCCCC1 ZINC000032918861 385190839 /nfs/dbraw/zinc/19/08/39/385190839.db2.gz RFTKGUMQAKDOFH-GFCCVEGCSA-N -1 3 234.299 2.083 50 0 BEAAHM Cc1cc(C(=O)[N-]c2nncs2)oc1C ZINC000004867626 385373448 /nfs/dbraw/zinc/37/34/48/385373448.db2.gz ZGEPDJKLDAAJES-UHFFFAOYSA-N -1 3 223.257 2.000 50 0 BEAAHM C[C@](N)(C(=O)[O-])c1cc(Cl)cc(Cl)c1 ZINC000238485739 386487695 /nfs/dbraw/zinc/48/76/95/386487695.db2.gz IWMDICBGBPNXAH-SECBINFHSA-N -1 3 234.082 2.252 50 0 BEAAHM Cc1ccc2c(c1)CN(CCC(=O)[O-])C[C@@H](C)O2 ZINC000299775696 386489200 /nfs/dbraw/zinc/48/92/00/386489200.db2.gz MUCIHCPGYCPOHV-LLVKDONJSA-N -1 3 249.310 2.053 50 0 BEAAHM O=[S@](Cc1ccccn1)c1cccc([O-])c1 ZINC000191200588 387353225 /nfs/dbraw/zinc/35/32/25/387353225.db2.gz KRTRKFHYHDRZCL-MRXNPFEDSA-N -1 3 233.292 2.095 50 0 BEAAHM CCN(CC)c1ccc(C(=O)NC2CC2)c([O-])c1 ZINC000053759894 387499359 /nfs/dbraw/zinc/49/93/59/387499359.db2.gz HPNQNLNHKXAZMU-UHFFFAOYSA-N -1 3 248.326 2.131 50 0 BEAAHM O=C([O-])C[C@@H]1CCCN1Cc1ccccc1F ZINC000042163737 388268723 /nfs/dbraw/zinc/26/87/23/388268723.db2.gz RYMUKLALCSWZSB-NSHDSACASA-N -1 3 237.274 2.265 50 0 BEAAHM CC(=O)c1nc(-c2ccc(O)cc2[O-])cs1 ZINC000095462125 388774661 /nfs/dbraw/zinc/77/46/61/388774661.db2.gz LLHQMUAJAFNADA-UHFFFAOYSA-N -1 3 235.264 2.424 50 0 BEAAHM CCC1CN(Cc2cccc(C(=O)[O-])c2)C1 ZINC000086684241 135093385 /nfs/dbraw/zinc/09/33/85/135093385.db2.gz WCFLNPHWUKVMIK-UHFFFAOYSA-N -1 3 219.284 2.227 50 0 BEAAHM CCO[N-]C(=O)CCc1cc(Cl)cs1 ZINC000070041055 397965408 /nfs/dbraw/zinc/96/54/08/397965408.db2.gz NBVABGMSHJNLQJ-UHFFFAOYSA-N -1 3 233.720 2.402 50 0 BEAAHM CCSc1ccccc1[N-]S(C)(=O)=O ZINC000033359595 398010839 /nfs/dbraw/zinc/01/08/39/398010839.db2.gz NFBRBNWKTJDCAA-UHFFFAOYSA-N -1 3 231.342 2.170 50 0 BEAAHM CCO[N-]C(=O)Cc1ccc2ccccc2c1 ZINC000022874352 397976492 /nfs/dbraw/zinc/97/64/92/397976492.db2.gz BWXLFYJWDBZZET-UHFFFAOYSA-N -1 3 229.279 2.450 50 0 BEAAHM O=C(Nc1ncccc1[O-])[C@@H]1C[C@@H]1c1ccco1 ZINC000049398355 411232102 /nfs/dbraw/zinc/23/21/02/411232102.db2.gz FLKUXOREDIJGHN-DTWKUNHWSA-N -1 3 244.250 2.122 50 0 BEAAHM O=C(Nc1ncccc1[O-])[C@H]1C[C@H]1c1ccco1 ZINC000049398361 411232254 /nfs/dbraw/zinc/23/22/54/411232254.db2.gz FLKUXOREDIJGHN-BDAKNGLRSA-N -1 3 244.250 2.122 50 0 BEAAHM CCOC([O-])=NC(=S)N1[C@@H](C)CCC[C@@H]1C ZINC000000172799 170240521 /nfs/dbraw/zinc/24/05/21/170240521.db2.gz GAEUDCPVCVEDNK-IUCAKERBSA-N -1 3 244.360 2.280 50 0 BEAAHM CCOC(=O)[N-]C(=S)N1[C@@H](C)CCC[C@@H]1C ZINC000000172799 170240522 /nfs/dbraw/zinc/24/05/22/170240522.db2.gz GAEUDCPVCVEDNK-IUCAKERBSA-N -1 3 244.360 2.280 50 0 BEAAHM CCOC(=O)c1[n-]c2ccccc2c1C=O ZINC000000215825 170286330 /nfs/dbraw/zinc/28/63/30/170286330.db2.gz UHTMDXSOGQARCU-UHFFFAOYSA-N -1 3 217.224 2.157 50 0 BEAAHM CCOC(=O)c1cc([O-])cc(Br)c1 ZINC000090470639 170292859 /nfs/dbraw/zinc/29/28/59/170292859.db2.gz GCHMYKMWYBHYSV-UHFFFAOYSA-N -1 3 245.072 2.331 50 0 BEAAHM COCCCCC(=O)Nc1ccccc1[O-] ZINC000058161981 174176515 /nfs/dbraw/zinc/17/65/15/174176515.db2.gz PKVDNFVAEXYBQF-UHFFFAOYSA-N -1 3 223.272 2.147 50 0 BEAAHM COc1ccc(-c2nnn[n-]2)cc1C(C)(C)C ZINC000005379867 175041144 /nfs/dbraw/zinc/04/11/44/175041144.db2.gz YJQICZJMABCAKE-UHFFFAOYSA-N -1 3 232.287 2.173 50 0 BEAAHM COc1ccc(-c2nn[n-]n2)cc1C(C)(C)C ZINC000005379867 175041146 /nfs/dbraw/zinc/04/11/46/175041146.db2.gz YJQICZJMABCAKE-UHFFFAOYSA-N -1 3 232.287 2.173 50 0 BEAAHM COc1c(N)ccnc1-c1ccccc1C(=O)[O-] ZINC000534634276 323156813 /nfs/dbraw/zinc/15/68/13/323156813.db2.gz SKGFHCBZTHVNLN-UHFFFAOYSA-N -1 3 244.250 2.038 50 0 BEAAHM CO[N-]C(=O)CCc1ccc(-c2ccccc2)[nH]1 ZINC000077664826 488182885 /nfs/dbraw/zinc/18/28/85/488182885.db2.gz SKVFFPVSJVHTQK-UHFFFAOYSA-N -1 3 244.294 2.292 50 0 BEAAHM C[C@H](C(=O)[O-])N1CCc2ccc(Cl)cc2C1 ZINC000082791314 491155015 /nfs/dbraw/zinc/15/50/15/491155015.db2.gz XJUWWICONBBZQF-MRVPVSSYSA-N -1 3 239.702 2.171 50 0 BEAAHM COc1ccc(C=Cc2nccc(=O)[n-]2)cc1F ZINC000089457570 644550964 /nfs/dbraw/zinc/55/09/64/644550964.db2.gz XIWDBYUDXOOBJR-HWKANZROSA-N -1 3 246.241 2.088 50 0 BEAAHM Cc1cncc(C(=O)Nc2cc([O-])cc(F)c2)c1 ZINC000095450285 1168384538 /nfs/dbraw/zinc/38/45/38/1168384538.db2.gz CAEYRQJKRZVDJQ-UHFFFAOYSA-N -1 3 246.241 2.487 50 0 BEAAHM Cc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000018102369 178333529 /nfs/dbraw/zinc/33/35/29/178333529.db2.gz LNLJNCDXNGMWOT-UHFFFAOYSA-N -1 3 200.241 2.054 50 0 BEAAHM Clc1ccc(-c2nnn[n-]2)cc1Cl ZINC000000116111 342675086 /nfs/dbraw/zinc/67/50/86/342675086.db2.gz SPKVZXBNWCKHGR-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM Clc1ccc(-c2nn[n-]n2)cc1Cl ZINC000000116111 342675088 /nfs/dbraw/zinc/67/50/88/342675088.db2.gz SPKVZXBNWCKHGR-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM Clc1cccc(Cl)c1-c1nnn[n-]1 ZINC000000116114 342675130 /nfs/dbraw/zinc/67/51/30/342675130.db2.gz RLXQNTWJPTUTCL-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM Clc1cccc(Cl)c1-c1nn[n-]n1 ZINC000000116114 342675132 /nfs/dbraw/zinc/67/51/32/342675132.db2.gz RLXQNTWJPTUTCL-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM CCOc1ccc([N-]c2nnns2)cc1 ZINC000000515494 342689103 /nfs/dbraw/zinc/68/91/03/342689103.db2.gz TYCARLVXLWCDHO-UHFFFAOYSA-N -1 3 222.273 2.075 50 0 BEAAHM CCc1cc(=O)oc2c(C)c([O-])ccc12 ZINC000000186447 342679472 /nfs/dbraw/zinc/67/94/72/342679472.db2.gz KZHWXVVQAXXHQS-UHFFFAOYSA-N -1 3 204.225 2.369 50 0 biogenic BEAAHM CN([O-])C(=O)Nc1ccc(Cl)cc1 ZINC000001406295 342699924 /nfs/dbraw/zinc/69/99/24/342699924.db2.gz ALLZQHLJPGGYDB-UHFFFAOYSA-N -1 3 200.625 2.193 50 0 BEAAHM Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3 ZINC000004028021 342741131 /nfs/dbraw/zinc/74/11/31/342741131.db2.gz SHBJLOJHVCESJC-UHFFFAOYSA-N -1 3 216.236 2.296 50 0 biogenic BEAAHM O=C([O-])c1cccc(CN2CCCCC2)c1 ZINC000003953890 342739862 /nfs/dbraw/zinc/73/98/62/342739862.db2.gz UIXWGRXBYZGOQK-UHFFFAOYSA-N -1 3 219.284 2.371 50 0 in-vitro BEAAHM O=C([O-])c1ccc(CN2CCCCCC2)o1 ZINC000004992760 342755978 /nfs/dbraw/zinc/75/59/78/342755978.db2.gz OENIIOJDDXNNDW-UHFFFAOYSA-N -1 3 223.272 2.354 50 0 BEAAHM Clc1cccc(-c2nnn[n-]2)c1Cl ZINC000005225484 342760682 /nfs/dbraw/zinc/76/06/82/342760682.db2.gz OICQEAMHYWSULT-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM Clc1cccc(-c2nn[n-]n2)c1Cl ZINC000005225484 342760684 /nfs/dbraw/zinc/76/06/84/342760684.db2.gz OICQEAMHYWSULT-UHFFFAOYSA-N -1 3 215.043 2.174 50 0 BEAAHM Cc1ccc([O-])c(C(=O)Nc2nccs2)c1 ZINC000012941493 342861661 /nfs/dbraw/zinc/86/16/61/342861661.db2.gz NHEPOTNPGXFUSE-UHFFFAOYSA-N -1 3 234.280 2.409 50 0 BEAAHM CSC[C@H](C)C(=O)Nc1cc(F)ccc1[O-] ZINC000096452124 398317891 /nfs/dbraw/zinc/31/78/91/398317891.db2.gz GFFAEIAEZXOWTB-ZETCQYMHSA-N -1 3 243.303 2.469 50 0 BEAAHM CC(C)(F)C(=O)Nc1ccc([O-])cc1F ZINC000124377478 398338820 /nfs/dbraw/zinc/33/88/20/398338820.db2.gz NRDQYYKEQFYKNW-UHFFFAOYSA-N -1 3 215.199 2.218 50 0 BEAAHM Nc1ccc([O-])c(-c2nc3cnccc3o2)c1 ZINC000020158665 342973160 /nfs/dbraw/zinc/97/31/60/342973160.db2.gz DYLNWJYMBSJXEG-UHFFFAOYSA-N -1 3 227.223 2.178 50 0 BEAAHM Cc1ccsc1C(=O)Nc1ncccc1[O-] ZINC000021901753 343026519 /nfs/dbraw/zinc/02/65/19/343026519.db2.gz UHRWCTRBSZSOIK-UHFFFAOYSA-N -1 3 234.280 2.409 50 0 BEAAHM [O-]c1coc2cc(Br)ccc12 ZINC000036533492 343319852 /nfs/dbraw/zinc/31/98/52/343319852.db2.gz CJEHZCSKQCWMJL-UHFFFAOYSA-N -1 3 213.030 2.024 50 0 BEAAHM CC(C)(C)C(=O)Nc1ccc(=O)[n-]c1Cl ZINC000035270506 343291359 /nfs/dbraw/zinc/29/13/59/343291359.db2.gz CQNMJXZSXBSFLZ-UHFFFAOYSA-N -1 3 228.679 2.425 50 0 BEAAHM CCOc1cc(/C=C/[N+](=O)[O-])ccc1[O-] ZINC000000064118 344135699 /nfs/dbraw/zinc/13/56/99/344135699.db2.gz GAJIQLKTZKVZAJ-AATRIKPKSA-N -1 3 209.201 2.038 50 0 biogenic BEAAHM [O-]c1csc(Nc2cc(Cl)ccc2O)n1 ZINC000004745873 344156468 /nfs/dbraw/zinc/15/64/68/344156468.db2.gz CVYBDIPWJPFHIH-UHFFFAOYSA-N -1 3 242.687 2.087 50 0 BEAAHM CCCc1c([O-])c(C(C)=O)cc(C(C)=O)c1O ZINC000000157817 344577484 /nfs/dbraw/zinc/57/74/84/344577484.db2.gz CDZGGLGTYSVPPX-UHFFFAOYSA-N -1 3 236.267 2.456 50 0 BEAAHM Cc1cccc([O-])c1NC(=O)Cc1cccnc1 ZINC000095995398 179161196 /nfs/dbraw/zinc/16/11/96/179161196.db2.gz JHSLHKPTEQDAKM-UHFFFAOYSA-N -1 3 242.278 2.277 50 0 BEAAHM Cc1nc(N2CCCC2)[n-]c(=O)c1CCC(C)C ZINC000018145104 180000922 /nfs/dbraw/zinc/00/09/22/180000922.db2.gz FLPAGOHQZPOJSD-UHFFFAOYSA-N -1 3 249.358 2.267 50 0 BEAAHM CC1(C)C=Cc2c([O-])c(C=O)ccc2O1 ZINC000014982895 188106356 /nfs/dbraw/zinc/10/63/56/188106356.db2.gz VLHVXYPFWRHKHE-UHFFFAOYSA-N -1 3 204.225 2.389 50 0 BEAAHM O=C1CCCc2[n-]c3ccccc3c(=O)c21 ZINC000016949390 355882213 /nfs/dbraw/zinc/88/22/13/355882213.db2.gz YGMIHUBFTQHKJX-UHFFFAOYSA-N -1 3 213.236 2.047 50 0 BEAAHM CCc1ccc(-n2c(COC)n[n-]c2=S)cc1 ZINC000006395144 358008135 /nfs/dbraw/zinc/00/81/35/358008135.db2.gz RKVRQPMMARUKKI-UHFFFAOYSA-N -1 3 249.339 2.265 50 0 BEAAHM COCc1n[n-]c(=S)n1-c1ccc(C)c(C)c1 ZINC000006401102 358010000 /nfs/dbraw/zinc/01/00/00/358010000.db2.gz BYXWDOPNDYPEFN-UHFFFAOYSA-N -1 3 249.339 2.319 50 0 BEAAHM O=C([O-])[C@H]1CCCN1Cc1cccc(F)c1F ZINC000036889027 361577541 /nfs/dbraw/zinc/57/75/41/361577541.db2.gz JAFLOKLZEDKDEK-SNVBAGLBSA-N -1 3 241.237 2.014 50 0 BEAAHM CO[N-]C(=O)/C=C(/C)c1ccccc1Cl ZINC000066607401 372528679 /nfs/dbraw/zinc/52/86/79/372528679.db2.gz ZCMMZLKFMQNNGX-FPLPWBNLSA-N -1 3 225.675 2.421 50 0 BEAAHM O=C([N-]C1=NCCS1)[C@@H]1C[C@@H]1c1ccccc1 ZINC000002737099 182093620 /nfs/dbraw/zinc/09/36/20/182093620.db2.gz KRMDOGUODZDKRY-GHMZBOCLSA-N -1 3 246.335 2.009 50 0 BEAAHM O=C(NC1CCCC1)c1cccc([O-])c1 ZINC000019837239 182110789 /nfs/dbraw/zinc/11/07/89/182110789.db2.gz FXLPXIGIQZTRHJ-UHFFFAOYSA-N -1 3 205.257 2.065 50 0 BEAAHM O=C(NCc1ccc(F)cc1)c1ccccc1[O-] ZINC000007345745 182249711 /nfs/dbraw/zinc/24/97/11/182249711.db2.gz WADVWWCQYOTSLI-UHFFFAOYSA-N -1 3 245.253 2.461 50 0 BEAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000010109463 374274643 /nfs/dbraw/zinc/27/46/43/374274643.db2.gz URUVPFBPFGODQH-UHFFFAOYSA-N -1 3 249.282 2.042 50 0 BEAAHM O=C(Nc1ccc([O-])cc1F)c1ccco1 ZINC000082879392 182360937 /nfs/dbraw/zinc/36/09/37/182360937.db2.gz ZEWUDPRGKDTREL-UHFFFAOYSA-N -1 3 221.187 2.377 50 0 BEAAHM O=C(Nc1ccc(O)cc1)c1ccc([O-])cc1 ZINC000000552816 182360954 /nfs/dbraw/zinc/36/09/54/182360954.db2.gz WCTPJCYSFNTVKJ-UHFFFAOYSA-N -1 3 229.235 2.350 50 0 BEAAHM O=C(Nc1ccc2ccccc2c1)c1nc[n-]n1 ZINC000000052635 182365084 /nfs/dbraw/zinc/36/50/84/182365084.db2.gz XDXBRZKTGRSWGQ-UHFFFAOYSA-N -1 3 238.250 2.210 50 0 BEAAHM O=C(Nc1ccccc1)c1ccc2n[n-]nc2c1 ZINC000012535220 182377804 /nfs/dbraw/zinc/37/78/04/182377804.db2.gz QGJUFKXPWDTDEX-UHFFFAOYSA-N -1 3 238.250 2.210 50 0 BEAAHM O=C(Nc1ccccn1)c1ccc([O-])cc1 ZINC000005338753 182382877 /nfs/dbraw/zinc/38/28/77/182382877.db2.gz FHMHJVCJGXMNLY-UHFFFAOYSA-N -1 3 214.224 2.040 50 0 BEAAHM O=c1nnc(-c2ccccc2)c(-c2ccccc2)[n-]1 ZINC000018254896 183008160 /nfs/dbraw/zinc/00/81/60/183008160.db2.gz VTOJJDGNQGCRLP-UHFFFAOYSA-N -1 3 249.273 2.499 50 0 BEAAHM [O-][C@@]1(C(F)F)CC(/C=C/c2cccs2)=NO1 ZINC000000509811 183216043 /nfs/dbraw/zinc/21/60/43/183216043.db2.gz RFYVQJGHGHWEEJ-FSIBCCDJSA-N -1 3 245.250 2.491 50 0 BEAAHM [O-]c1ccc(C(=S)N2CCCC2)cc1 ZINC000013130084 183267219 /nfs/dbraw/zinc/26/72/19/183267219.db2.gz KKJBBXUCSNBWJW-UHFFFAOYSA-N -1 3 207.298 2.164 50 0 BEAAHM [O-]c1cnc(Cl)nc1OCc1ccccc1 ZINC000012359335 183305322 /nfs/dbraw/zinc/30/53/22/183305322.db2.gz URJRKXXIIWYWIS-UHFFFAOYSA-N -1 3 236.658 2.415 50 0 BEAAHM CC(C)(C)c1cc(=O)[n-]c(C(C)(C)C)n1 ZINC000005053243 384098815 /nfs/dbraw/zinc/09/88/15/384098815.db2.gz PZLGMNBLXLMEIM-UHFFFAOYSA-N -1 3 208.305 2.365 50 0 BEAAHM Cc1cc(CN(C)Cc2nc(C)ccc2[O-])no1 ZINC000092254174 384171248 /nfs/dbraw/zinc/17/12/48/384171248.db2.gz WHVJJEQSULFPQV-UHFFFAOYSA-N -1 3 247.298 2.024 50 0 BEAAHM Cc1cccc(Nc2nc([O-])cs2)c1 ZINC000012345234 384314376 /nfs/dbraw/zinc/31/43/76/384314376.db2.gz GFQLBTVJHQTLFT-UHFFFAOYSA-N -1 3 206.270 2.036 50 0 BEAAHM Nc1ccc(C(=O)NC2CCCCC2)c([O-])c1 ZINC000096034450 384427631 /nfs/dbraw/zinc/42/76/31/384427631.db2.gz NBUIPZPBPWVALC-UHFFFAOYSA-N -1 3 234.299 2.037 50 0 BEAAHM [O-]C(=CC1=NCCS1)c1cccs1 ZINC000100239684 384626486 /nfs/dbraw/zinc/62/64/86/384626486.db2.gz GRNLVUIKHUJKJG-UHFFFAOYSA-N -1 3 211.311 2.466 50 0 BEAAHM CCOc1ccccc1C1CC(=O)C=C([O-])C1 ZINC000100556062 384646844 /nfs/dbraw/zinc/64/68/44/384646844.db2.gz RWNZUMBWRXGNCO-UHFFFAOYSA-N -1 3 232.279 2.491 50 0 BEAAHM O=c1nc2sc3[n-]c(=O)sc3cc-2s1 ZINC000004744825 384690549 /nfs/dbraw/zinc/69/05/49/384690549.db2.gz ZMRIBXURFOUTCF-UHFFFAOYSA-O -1 3 243.314 2.248 50 0 BEAAHM [O-]c1coc2ccc(C(F)(F)F)cc12 ZINC000075882288 384693372 /nfs/dbraw/zinc/69/33/72/384693372.db2.gz DFSCMRNXVRDAPI-UHFFFAOYSA-N -1 3 202.131 2.281 50 0 BEAAHM C[C@H](NCc1ccccc1F)[C@H](C)C(=O)[O-] ZINC000086297931 384771523 /nfs/dbraw/zinc/77/15/23/384771523.db2.gz ONLCLSFGQPCXLO-IUCAKERBSA-N -1 3 225.263 2.025 50 0 BEAAHM O=C(/C=C\c1ccccc1)[N-]O[C@@H]1CCCCO1 ZINC000096315733 384900767 /nfs/dbraw/zinc/90/07/67/384900767.db2.gz PIAVDHSMEFIWFS-CFYYFVFUSA-N -1 3 247.294 2.274 50 0 BEAAHM S=c1ccc(N2CCCCCC2)n[n-]1 ZINC000000500246 385059482 /nfs/dbraw/zinc/05/94/82/385059482.db2.gz QQQQQHJAIOJHLS-UHFFFAOYSA-N -1 3 209.318 2.146 50 0 BEAAHM Cc1nc(-c2ccccc2)[n-]c(=O)c1C ZINC000012653800 385998824 /nfs/dbraw/zinc/99/88/24/385998824.db2.gz JZKBFYMLSCHWIN-UHFFFAOYSA-N -1 3 200.241 2.054 50 0 BEAAHM Cc1nc(C)c(-c2ccccc2)c(=O)[n-]1 ZINC000008582753 387250949 /nfs/dbraw/zinc/25/09/49/387250949.db2.gz PCZTWXRAMVQJJY-UHFFFAOYSA-N -1 3 200.241 2.054 50 0 BEAAHM CO[N-]C(=O)CCc1ccc([C@@H]2C[C@H]2C)o1 ZINC000053720887 387448501 /nfs/dbraw/zinc/44/85/01/387448501.db2.gz UXQZWUSTBKOIGL-PSASIEDQSA-N -1 3 223.272 2.013 50 0 BEAAHM COc1nnc(-c2cnc3c(C)cccc3c2)[n-]1 ZINC000426683807 387586777 /nfs/dbraw/zinc/58/67/77/387586777.db2.gz LWWOVYCJEMSCPW-UHFFFAOYSA-N -1 3 240.266 2.337 50 0 BEAAHM COc1nc(-c2cnc3c(C)cccc3c2)n[n-]1 ZINC000426683807 387586783 /nfs/dbraw/zinc/58/67/83/387586783.db2.gz LWWOVYCJEMSCPW-UHFFFAOYSA-N -1 3 240.266 2.337 50 0 BEAAHM COc1n[n-]c(-c2cnc3c(C)cccc3c2)n1 ZINC000426683807 387586785 /nfs/dbraw/zinc/58/67/85/387586785.db2.gz LWWOVYCJEMSCPW-UHFFFAOYSA-N -1 3 240.266 2.337 50 0 BEAAHM C[C@@H](NC(=O)c1ccccc1[O-])C1CCC1 ZINC000089894235 388371390 /nfs/dbraw/zinc/37/13/90/388371390.db2.gz KUZZINCIZHTIPT-SECBINFHSA-N -1 3 219.284 2.311 50 0 BEAAHM CC(C)C[C@H](C)NC(=O)c1cc([O-])cc(O)c1 ZINC000152855359 388372554 /nfs/dbraw/zinc/37/25/54/388372554.db2.gz AKBCVYGAELOFNR-VIFPVBQESA-N -1 3 237.299 2.262 50 0 BEAAHM CCO[N-]C(=O)CCc1c[nH]c2c1cccc2C ZINC000089988713 388379705 /nfs/dbraw/zinc/37/97/05/388379705.db2.gz KUADHHYYHRKUQW-UHFFFAOYSA-N -1 3 246.310 2.477 50 0 BEAAHM CCOC([O-])=NC(=S)Nc1ccc(C)cc1 ZINC000000351732 170241198 /nfs/dbraw/zinc/24/11/98/170241198.db2.gz HDYLCXZLIUBLFM-UHFFFAOYSA-N -1 3 238.312 2.438 50 0 BEAAHM CCOC(=O)[N-]C(=S)Nc1ccc(C)cc1 ZINC000000351732 170241200 /nfs/dbraw/zinc/24/12/00/170241200.db2.gz HDYLCXZLIUBLFM-UHFFFAOYSA-N -1 3 238.312 2.438 50 0 BEAAHM CCOCC(=O)Nc1cc(Cl)ccc1[O-] ZINC000002069622 170348473 /nfs/dbraw/zinc/34/84/73/170348473.db2.gz MRLPPJXJQUBJJG-UHFFFAOYSA-N -1 3 229.663 2.021 50 0 BEAAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000012588322 170755049 /nfs/dbraw/zinc/75/50/49/170755049.db2.gz YGAOJDIAWNHGJP-SSDOTTSWSA-N -1 3 249.282 2.042 50 0 BEAAHM COc1ccc(C=Cc2nccc(=O)[n-]2)cc1F ZINC000098052970 175049271 /nfs/dbraw/zinc/04/92/71/175049271.db2.gz XIWDBYUDXOOBJR-HYXAFXHYSA-N -1 3 246.241 2.088 50 0 BEAAHM COc1ccc(C(=O)N2CCCC[C@@H]2C)c([O-])c1 ZINC000019837065 175055670 /nfs/dbraw/zinc/05/56/70/175055670.db2.gz OACHEMOEZZSLOW-JTQLQIEISA-N -1 3 249.310 2.415 50 0 BEAAHM COc1c[n-]c(C(=O)Nc2ccccc2)cc1=O ZINC000016968401 175381234 /nfs/dbraw/zinc/38/12/34/175381234.db2.gz NXBQTXFLZGAWDP-UHFFFAOYSA-N -1 3 244.250 2.048 50 0 BEAAHM C[C@@H]1CCCN(Cc2ccc(C(=O)[O-])o2)C1 ZINC000011954073 176099709 /nfs/dbraw/zinc/09/97/09/176099709.db2.gz KGXNIYZKBVFNRF-SECBINFHSA-N -1 3 223.272 2.210 50 0 BEAAHM CC[C@@H](C)OCC(=O)Nc1ccc([O-])cc1F ZINC000097238343 322986546 /nfs/dbraw/zinc/98/65/46/322986546.db2.gz SZVACIXSOKYWCP-MRVPVSSYSA-N -1 3 241.262 2.285 50 0 BEAAHM CCN(Cc1ccc(C(=O)[O-])cn1)C(C)C ZINC000087223923 323237364 /nfs/dbraw/zinc/23/73/64/323237364.db2.gz ZUGXIHBPJDTOSH-UHFFFAOYSA-N -1 3 222.288 2.010 50 0 BEAAHM CC(C)=CCCC(C)=CCNC(=O)c1c[n-]nn1 ZINC000072158609 519402092 /nfs/dbraw/zinc/40/20/92/519402092.db2.gz QEDYHYICLOBEMG-YRNVUSSQSA-N -1 3 248.330 2.227 50 0 BEAAHM CC(C)=CCCC(C)=CCNC(=O)c1cnn[n-]1 ZINC000072158609 519402100 /nfs/dbraw/zinc/40/21/00/519402100.db2.gz QEDYHYICLOBEMG-YRNVUSSQSA-N -1 3 248.330 2.227 50 0 BEAAHM CC(C)=CCCC(C)=CCNC(=O)c1cn[n-]n1 ZINC000072158609 519402107 /nfs/dbraw/zinc/40/21/07/519402107.db2.gz QEDYHYICLOBEMG-YRNVUSSQSA-N -1 3 248.330 2.227 50 0 BEAAHM [O-]c1ccc(/C=C\c2ccnnc2)cc1F ZINC000888105364 635395884 /nfs/dbraw/zinc/39/58/84/635395884.db2.gz QMRXIWWNDYEDKD-UPHRSURJSA-N -1 3 216.215 2.492 50 0 BEAAHM Cc1cc([O-])c(C=O)cc1Br ZINC000004290803 178196435 /nfs/dbraw/zinc/19/64/35/178196435.db2.gz QEXAZOMOZUCOGO-UHFFFAOYSA-N -1 3 215.046 2.276 50 0 BEAAHM Cc1ccc(-c2nc3ccccc3c(=O)[n-]2)o1 ZINC000048603452 178337044 /nfs/dbraw/zinc/33/70/44/178337044.db2.gz UNZNFBNEWJIFGH-UHFFFAOYSA-N -1 3 226.235 2.492 50 0 BEAAHM Cc1ccc(-c2n[n-]c(=S)[nH]c2=O)cc1 ZINC000003888557 178339371 /nfs/dbraw/zinc/33/93/71/178339371.db2.gz ZHWHQITXIZRAGM-UHFFFAOYSA-N -1 3 219.269 2.215 50 0 BEAAHM Cc1c([O-])ccc2c1OC(C)(C)CC2=O ZINC000000083229 342673463 /nfs/dbraw/zinc/67/34/63/342673463.db2.gz OGVKPSHYVRAUCB-UHFFFAOYSA-N -1 3 206.241 2.444 50 0 BEAAHM CCCc1noc(-c2ccc([O-])cc2)n1 ZINC000000319202 342683334 /nfs/dbraw/zinc/68/33/34/342683334.db2.gz VBUHCNFMQAJDSD-UHFFFAOYSA-N -1 3 204.229 2.395 50 0 BEAAHM Nc1cc(OCc2ccccc2)[n-]c(=S)n1 ZINC000000339379 342684232 /nfs/dbraw/zinc/68/42/32/342684232.db2.gz SCIDMPLKIFFCIC-UHFFFAOYSA-N -1 3 233.296 2.300 50 0 BEAAHM O=c1[n-]cncc1-c1ccccc1Cl ZINC000000391549 342685937 /nfs/dbraw/zinc/68/59/37/342685937.db2.gz YCBPNRPKCJNGFH-UHFFFAOYSA-N -1 3 206.632 2.090 50 0 BEAAHM CCCCCc1c(C)nc(N2CCCC2)[n-]c1=O ZINC000035325028 342742568 /nfs/dbraw/zinc/74/25/68/342742568.db2.gz ZHUXIRZRSDBGJA-UHFFFAOYSA-N -1 3 249.358 2.411 50 0 BEAAHM N[C@@H](C(=O)[O-])c1c(Cl)cccc1Cl ZINC000003676998 342736300 /nfs/dbraw/zinc/73/63/00/342736300.db2.gz CEAIBRZKLBUDQF-SSDOTTSWSA-N -1 3 220.055 2.078 50 0 biogenic BEAAHM N[C@@H](C(=O)[O-])c1cc(Cl)cc(Cl)c1 ZINC000003676801 342736458 /nfs/dbraw/zinc/73/64/58/342736458.db2.gz GAQVGSJHXPYMCP-SSDOTTSWSA-N -1 3 220.055 2.078 50 0 BEAAHM O=C([O-])[C@@H]1CCCCN1Cc1cccs1 ZINC000003755722 342737302 /nfs/dbraw/zinc/73/73/02/342737302.db2.gz FHNOGNNMKHCMOM-JTQLQIEISA-N -1 3 225.313 2.187 50 0 BEAAHM O=C([O-])[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000003749315 342737382 /nfs/dbraw/zinc/73/73/82/342737382.db2.gz KOXCBDNTCRUQDS-LLVKDONJSA-N -1 3 237.274 2.122 50 0 BEAAHM O=C([O-])[C@H]1CCCCN1Cc1cccc(F)c1 ZINC000003754809 342737407 /nfs/dbraw/zinc/73/74/07/342737407.db2.gz QEHMFYMCFXCQIA-GFCCVEGCSA-N -1 3 237.274 2.265 50 0 BEAAHM O=C(OCc1cccnc1)c1ccc([O-])cc1 ZINC000008645087 342839759 /nfs/dbraw/zinc/83/97/59/342839759.db2.gz DOMNSBVYBYRFBV-UHFFFAOYSA-N -1 3 229.235 2.144 50 0 BEAAHM CO[N-]C(=O)/C=C(\C)c1ccccc1Cl ZINC000096292630 398317027 /nfs/dbraw/zinc/31/70/27/398317027.db2.gz ZCMMZLKFMQNNGX-BQYQJAHWSA-N -1 3 225.675 2.421 50 0 BEAAHM Cc1ccc([O-])c(C(=O)NC(C)(C)C)c1 ZINC000019837025 342959213 /nfs/dbraw/zinc/95/92/13/342959213.db2.gz FVFYICQVBNLVBX-UHFFFAOYSA-N -1 3 207.273 2.229 50 0 BEAAHM O=C([O-])[C@H]1CCN(Cc2ccc(Cl)cc2)C1 ZINC000020357909 342983601 /nfs/dbraw/zinc/98/36/01/342983601.db2.gz NRHVNQHBVQJPNQ-JTQLQIEISA-N -1 3 239.702 2.247 50 0 BEAAHM Cc1csc(CNC(=O)c2ccccc2[O-])n1 ZINC000021482240 343013797 /nfs/dbraw/zinc/01/37/97/343013797.db2.gz AJDMGBGEAFWPDZ-UHFFFAOYSA-N -1 3 248.307 2.087 50 0 BEAAHM CCN(CC)C(=O)c1cc(C)ccc1[O-] ZINC000012973861 346917855 /nfs/dbraw/zinc/91/78/55/346917855.db2.gz BNZLUVRRQMBWEK-UHFFFAOYSA-N -1 3 207.273 2.183 50 0 BEAAHM COc1ccc([O-])c(C(=O)N(C)C2CCCC2)c1 ZINC000032901617 343112729 /nfs/dbraw/zinc/11/27/29/343112729.db2.gz LKYMHHXWANBIMP-UHFFFAOYSA-N -1 3 249.310 2.415 50 0 BEAAHM COC(OC)c1oc2ccc([O-])cc2c1C=O ZINC000029753667 343146444 /nfs/dbraw/zinc/14/64/44/343146444.db2.gz XKLWWCUGQQEBJU-UHFFFAOYSA-N -1 3 236.223 2.242 50 0 BEAAHM CCC(=O)c1c2nc(C)[nH]c2ccc1[O-] ZINC000022135286 343272069 /nfs/dbraw/zinc/27/20/69/343272069.db2.gz HECJVOGORVMCRI-UHFFFAOYSA-N -1 3 204.229 2.170 50 0 BEAAHM CCc1cc(=O)[n-]c(-c2ccc(F)cc2)n1 ZINC000036755162 343323487 /nfs/dbraw/zinc/32/34/87/343323487.db2.gz GZVBBWICNCRRLR-UHFFFAOYSA-N -1 3 218.231 2.138 50 0 BEAAHM O=c1c(Br)c[n-]c2c(F)cccc12 ZINC000041702009 343423217 /nfs/dbraw/zinc/42/32/17/343423217.db2.gz PXKSZDKDNPVFPM-UHFFFAOYSA-N -1 3 242.047 2.430 50 0 BEAAHM Cc1cc(=O)[n-]c(Nc2ccc(F)c(C)c2)n1 ZINC000044845848 343517546 /nfs/dbraw/zinc/51/75/46/343517546.db2.gz KWIIDXGRKJISRX-UHFFFAOYSA-N -1 3 233.246 2.269 50 0 BEAAHM CC(C)c1nc(COc2ccccc2)cc(=O)[n-]1 ZINC000008462560 344202803 /nfs/dbraw/zinc/20/28/03/344202803.db2.gz PHRKUFRUBJGTJQ-UHFFFAOYSA-N -1 3 244.294 2.472 50 0 BEAAHM CCc1cc(=O)[n-]c(Nc2ccc(F)cc2)n1 ZINC000005183583 345816157 /nfs/dbraw/zinc/81/61/57/345816157.db2.gz VSUNMUDKFAGITM-UHFFFAOYSA-N -1 3 233.246 2.215 50 0 BEAAHM Cc1cccc([O-])c1NC(=O)C1=CCCCO1 ZINC000183081351 345938233 /nfs/dbraw/zinc/93/82/33/345938233.db2.gz SSSGYGFDLACZJN-UHFFFAOYSA-N -1 3 233.267 2.333 50 0 BEAAHM Cc1cnc(Cc2ccccc2Cl)[n-]c1=O ZINC000008462085 346677493 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/nfs/dbraw/zinc/17/28/46/371172846.db2.gz NDUNEIGMCIMESP-UHFFFAOYSA-N -1 3 238.243 2.240 50 0 BEAAHM CN(C)c1nc(-c2ccc(O)cc2[O-])cs1 ZINC000009256717 373701951 /nfs/dbraw/zinc/70/19/51/373701951.db2.gz FHMHDRYRERNMRE-UHFFFAOYSA-N -1 3 236.296 2.287 50 0 BEAAHM O=C(NCc1ccccc1F)c1ccccc1[O-] ZINC000007755393 182258072 /nfs/dbraw/zinc/25/80/72/182258072.db2.gz ICCFVGQVDRHUJX-UHFFFAOYSA-N -1 3 245.253 2.461 50 0 BEAAHM O=C(N[C@H]1CC[C@@H](F)C1)c1cccc([O-])c1 ZINC000336432113 182339613 /nfs/dbraw/zinc/33/96/13/182339613.db2.gz PVVPYSRVMFTSNJ-ZJUUUORDSA-N -1 3 223.247 2.013 50 0 BEAAHM O=C(Nc1ccc(=S)[n-]n1)c1cccs1 ZINC000061966017 182352178 /nfs/dbraw/zinc/35/21/78/182352178.db2.gz WTIXVLRMPPDXIM-UHFFFAOYSA-N -1 3 237.309 2.453 50 0 BEAAHM O=C(Nc1ccc([O-])cc1F)c1cc[nH]c1 ZINC000124565885 182361534 /nfs/dbraw/zinc/36/15/34/182361534.db2.gz YQPDNIIQYLNFDJ-UHFFFAOYSA-N -1 3 220.203 2.112 50 0 BEAAHM [O-]c1csc(Nc2ccccc2Cl)n1 ZINC000012341778 182770004 /nfs/dbraw/zinc/77/00/04/182770004.db2.gz 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COC(=O)c1cc(-c2ccc(F)cc2F)[n-]n1 ZINC000038478429 384082997 /nfs/dbraw/zinc/08/29/97/384082997.db2.gz RSBQNCZUYMHNEP-UHFFFAOYSA-N -1 3 238.193 2.142 50 0 BEAAHM Cc1ccc([O-])c(CN(C)Cc2ccccn2)n1 ZINC000097113801 384369406 /nfs/dbraw/zinc/36/94/06/384369406.db2.gz HPUPAICCFPHJLF-UHFFFAOYSA-N -1 3 243.310 2.123 50 0 BEAAHM Cc1ocnc1C(=O)Nc1ccc([O-])cc1F ZINC000097080051 384324314 /nfs/dbraw/zinc/32/43/14/384324314.db2.gz JHPIFYJHMWSWND-UHFFFAOYSA-N -1 3 236.202 2.080 50 0 BEAAHM O=Cc1ccc(OC(F)(F)F)cc1[O-] ZINC000096032698 384421388 /nfs/dbraw/zinc/42/13/88/384421388.db2.gz DFFYWNFXELSYRE-UHFFFAOYSA-N -1 3 206.119 2.103 50 0 BEAAHM CCc1cc(C(=O)Nc2c(C)cccc2[O-])n[nH]1 ZINC000097233771 384462861 /nfs/dbraw/zinc/46/28/61/384462861.db2.gz UUXRDZZZJGLVEG-UHFFFAOYSA-N -1 3 245.282 2.238 50 0 BEAAHM COc1cc(F)c([O-])cc1Br ZINC000079019681 384480267 /nfs/dbraw/zinc/48/02/67/384480267.db2.gz UOYXPWBIQQRHLA-UHFFFAOYSA-N -1 3 221.025 2.302 50 0 BEAAHM Cc1ccc(C2CC(=O)C=C([O-])C2)cc1 ZINC000100014344 384608603 /nfs/dbraw/zinc/60/86/03/384608603.db2.gz NFJVIBUOAMVFME-UHFFFAOYSA-N -1 3 202.253 2.401 50 0 BEAAHM O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccccc1[O-] ZINC000100577116 384647860 /nfs/dbraw/zinc/64/78/60/384647860.db2.gz QHOUAEQAWXAJBD-NXEZZACHSA-N -1 3 245.278 2.072 50 0 BEAAHM O=C([O-])[C@H]1CCCN1Cc1ccc(F)c(F)c1 ZINC000082549945 384738957 /nfs/dbraw/zinc/73/89/57/384738957.db2.gz JCPZNJGPDBFYDX-LLVKDONJSA-N -1 3 241.237 2.014 50 0 BEAAHM C[C@@H](NCc1ccccc1F)[C@H](C)C(=O)[O-] ZINC000086297927 384772732 /nfs/dbraw/zinc/77/27/32/384772732.db2.gz ONLCLSFGQPCXLO-DTWKUNHWSA-N -1 3 225.263 2.025 50 0 BEAAHM COC(=O)c1cc2cccc([O-])c2s1 ZINC000147682423 384852378 /nfs/dbraw/zinc/85/23/78/384852378.db2.gz MKKLYJXEIPUNAR-UHFFFAOYSA-N -1 3 208.238 2.394 50 0 BEAAHM CS[C@@H](C)C(=O)Nc1cc(F)ccc1[O-] ZINC000178328589 385356247 /nfs/dbraw/zinc/35/62/47/385356247.db2.gz SZLQCAJKFJTUBQ-LURJTMIESA-N -1 3 229.276 2.221 50 0 BEAAHM CN(C[Si](C)(C)C)C(=O)c1ccccc1[O-] ZINC000195832589 385492145 /nfs/dbraw/zinc/49/21/45/385492145.db2.gz DJOSTMKJDXPWBE-UHFFFAOYSA-N -1 3 237.375 2.342 50 0 BEAAHM Cc1csc([N-]C(=O)c2cc(C)no2)n1 ZINC000007990647 385922076 /nfs/dbraw/zinc/92/20/76/385922076.db2.gz DUWADAYZWCHILG-UHFFFAOYSA-N -1 3 223.257 2.000 50 0 BEAAHM CCCCOC(=O)c1cc([O-])ccc1F ZINC000521399475 386431232 /nfs/dbraw/zinc/43/12/32/386431232.db2.gz NOOJGZIIJKAMAE-UHFFFAOYSA-N -1 3 212.220 2.488 50 0 BEAAHM O=Cc1cc([O-])cc(OC(F)(F)F)c1 ZINC000238707411 386525863 /nfs/dbraw/zinc/52/58/63/386525863.db2.gz JLXZPCRXCUBKFQ-UHFFFAOYSA-N -1 3 206.119 2.103 50 0 BEAAHM CCO[N-]C(=O)CCc1ccc(Cl)cc1 ZINC000040049100 388411869 /nfs/dbraw/zinc/41/18/69/388411869.db2.gz UDMBXQZUBHZITC-UHFFFAOYSA-N -1 3 227.691 2.340 50 0 BEAAHM CCc1c([O-])[nH]c2cc(C)cc(C)c2c1=O ZINC000055142569 388672774 /nfs/dbraw/zinc/67/27/74/388672774.db2.gz BMDLYMLRGRZGPA-UHFFFAOYSA-N -1 3 217.268 2.413 50 0 biogenic,in-vitro BEAAHM CCOC(=O)[C@H](C)Cc1ccc([O-])c(F)c1 ZINC000091297429 170264931 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QEUNYLZJEOVYGW-UHFFFAOYSA-N -1 3 241.341 2.272 50 0 BEAAHM COc1cc([O-])cc(Br)c1 ZINC000045672783 175005379 /nfs/dbraw/zinc/00/53/79/175005379.db2.gz QFOYNYXCBBRSCY-UHFFFAOYSA-N -1 3 203.035 2.163 50 0 BEAAHM COc1ccc2ccc([O-])c(C=O)c2c1 ZINC000038996836 175225410 /nfs/dbraw/zinc/22/54/10/175225410.db2.gz WQGADZACBGKOHW-UHFFFAOYSA-N -1 3 202.209 2.367 50 0 BEAAHM COc1ccccc1CN(CCC(=O)[O-])C1CC1 ZINC000037594259 175326181 /nfs/dbraw/zinc/32/61/81/175326181.db2.gz JMRTUMHTXLPGMA-UHFFFAOYSA-N -1 3 249.310 2.134 50 0 BEAAHM C[C@H]1CCCN(Cc2ccc(C(=O)[O-])o2)C1 ZINC000011954080 177101685 /nfs/dbraw/zinc/10/16/85/177101685.db2.gz KGXNIYZKBVFNRF-VIFPVBQESA-N -1 3 223.272 2.210 50 0 BEAAHM C[C@H]1Cn2c(nnc2-c2ccccc2[O-])S1 ZINC000013130008 177392678 /nfs/dbraw/zinc/39/26/78/177392678.db2.gz QHRRXITYEUNTHZ-ZETCQYMHSA-N -1 3 233.296 2.145 50 0 BEAAHM COC(=O)c1ccc(Br)c(F)c1[O-] ZINC000169796175 487653714 /nfs/dbraw/zinc/65/37/14/487653714.db2.gz QMIPVSYMHYYRBW-UHFFFAOYSA-N -1 3 249.035 2.080 50 0 BEAAHM [O-]c1ccc(/C=C\c2ccncn2)cc1F ZINC000534299129 323115775 /nfs/dbraw/zinc/11/57/75/323115775.db2.gz OZUIUJDXDIIUEE-IWQZZHSRSA-N -1 3 216.215 2.492 50 0 BEAAHM CCCCC1(CCCC)C(=O)[N-]C(=O)N=C1N ZINC000004951285 635169219 /nfs/dbraw/zinc/16/92/19/635169219.db2.gz VJNMUHALCAIAMB-UHFFFAOYSA-N -1 3 239.319 2.170 50 0 BEAAHM CC(C)(C)OC(=O)c1n[n-]c2nc(F)ccc21 ZINC000004200698 342743825 /nfs/dbraw/zinc/74/38/25/342743825.db2.gz INGAFDNQIOIZHC-UHFFFAOYSA-N -1 3 237.234 2.052 50 0 BEAAHM N[C@@H](C(=O)[O-])c1cccc(Cl)c1Cl ZINC000002533947 342723150 /nfs/dbraw/zinc/72/31/50/342723150.db2.gz BIILIFHAKJGBSB-SSDOTTSWSA-N -1 3 220.055 2.078 50 0 biogenic BEAAHM O=C([O-])[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000002538882 342723430 /nfs/dbraw/zinc/72/34/30/342723430.db2.gz QBEDEVJXKRAWAC-LLVKDONJSA-N -1 3 237.274 2.122 50 0 BEAAHM Clc1cccc(Cl)c1Cc1nnn[n-]1 ZINC000002569634 342724876 /nfs/dbraw/zinc/72/48/76/342724876.db2.gz NDMAQUNWOYUOGS-UHFFFAOYSA-N -1 3 229.070 2.097 50 0 BEAAHM Clc1cccc(Cl)c1Cc1nn[n-]n1 ZINC000002569634 342724878 /nfs/dbraw/zinc/72/48/78/342724878.db2.gz NDMAQUNWOYUOGS-UHFFFAOYSA-N -1 3 229.070 2.097 50 0 BEAAHM O=C([O-])[C@H]1CCCN(Cc2cccc(F)c2)C1 ZINC000003749333 342737432 /nfs/dbraw/zinc/73/74/32/342737432.db2.gz VWUDHUJSDJLKJL-NSHDSACASA-N -1 3 237.274 2.122 50 0 BEAAHM O=c1cc(Cc2ccccc2)[nH]c(=S)[n-]1 ZINC000008580452 342800985 /nfs/dbraw/zinc/80/09/85/342800985.db2.gz PNXBXCRWXNESOV-UHFFFAOYSA-N -1 3 218.281 2.023 50 0 BEAAHM O=C([O-])c1cccc(OCCN2CCCCC2)c1 ZINC000011892751 342844331 /nfs/dbraw/zinc/84/43/31/342844331.db2.gz NYOVKCSFMUODAF-UHFFFAOYSA-N -1 3 249.310 2.250 50 0 BEAAHM CN(C)[C@@H](C(=O)[O-])c1ccccc1Cl ZINC000016873055 342916378 /nfs/dbraw/zinc/91/63/78/342916378.db2.gz LIXFURHZDYVNLV-SECBINFHSA-N -1 3 213.664 2.027 50 0 BEAAHM O=c1cc(-c2ccccc2)[nH]c(=S)[n-]1 ZINC000018179314 342933649 /nfs/dbraw/zinc/93/36/49/342933649.db2.gz XEKNACRTWJHOCE-UHFFFAOYSA-N -1 3 204.254 2.099 50 0 BEAAHM Cc1c(Cl)cccc1NC(=O)c1nc[n-]n1 ZINC000013111958 346931010 /nfs/dbraw/zinc/93/10/10/346931010.db2.gz GXDBLHFAXFXWTG-UHFFFAOYSA-N -1 3 236.662 2.019 50 0 BEAAHM CCN(Cc1cccs1)[C@@H](C)C(=O)[O-] ZINC000042487893 344456428 /nfs/dbraw/zinc/45/64/28/344456428.db2.gz BIDFHZIGSAERHP-QMMMGPOBSA-N -1 3 213.302 2.043 50 0 BEAAHM Nc1ccnc(-c2ccc([O-])c3ccccc32)n1 ZINC000426552111 344751409 /nfs/dbraw/zinc/75/14/09/344751409.db2.gz TXZJVYQKQSSEPJ-UHFFFAOYSA-N -1 3 237.262 2.415 50 0 BEAAHM CN(c1nc([O-])cs1)c1ccc(Cl)cc1 ZINC000000618320 346421523 /nfs/dbraw/zinc/42/15/23/346421523.db2.gz FHOYGNVHKNUJTN-UHFFFAOYSA-N -1 3 240.715 2.406 50 0 BEAAHM CCCCCCNc1nc(C)cc(=O)[n-]1 ZINC000002550100 346511003 /nfs/dbraw/zinc/51/10/03/346511003.db2.gz SVJISDUCVHBCKL-UHFFFAOYSA-N -1 3 209.293 2.071 50 0 BEAAHM O=C(c1ccco1)c1n[n-]nc1-c1ccccc1 ZINC000005646854 346629982 /nfs/dbraw/zinc/62/99/82/346629982.db2.gz DEYFPDFYCCEHOW-UHFFFAOYSA-N -1 3 239.234 2.296 50 0 BEAAHM O=C(Nc1ccc([O-])cc1F)c1ccoc1 ZINC000082879350 348917903 /nfs/dbraw/zinc/91/79/03/348917903.db2.gz YBVDMNCKOZBATM-UHFFFAOYSA-N -1 3 221.187 2.377 50 0 BEAAHM Cc1ncc2c(c1-c1nnn[n-]1)[C@H](C)CCC2 ZINC000072447021 180176714 /nfs/dbraw/zinc/17/67/14/180176714.db2.gz SAAWELMYDUBGJI-SSDOTTSWSA-N -1 3 229.287 2.010 50 0 BEAAHM Cc1ncc2c(c1-c1nn[n-]n1)[C@H](C)CCC2 ZINC000072447021 180176716 /nfs/dbraw/zinc/17/67/16/180176716.db2.gz SAAWELMYDUBGJI-SSDOTTSWSA-N -1 3 229.287 2.010 50 0 BEAAHM CCn1c(=O)[n-]nc1S[C@H]1CC[C@H](C)C1 ZINC000334197399 352789219 /nfs/dbraw/zinc/78/92/19/352789219.db2.gz KWIBEJPRGQYRFX-YUMQZZPRSA-N -1 3 227.333 2.284 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccc(F)cc2F)S1 ZINC000004108394 188097158 /nfs/dbraw/zinc/09/71/58/188097158.db2.gz NQPOASFVPDVMMW-FPYGCLRLSA-N -1 3 241.218 2.289 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2c(F)cccc2F)S1 ZINC000004105108 188160762 /nfs/dbraw/zinc/16/07/62/188160762.db2.gz KSUQQPMAKGYQEG-YWEYNIOJSA-N -1 3 241.218 2.289 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccc(F)c(F)c2)S1 ZINC000097996530 188190695 /nfs/dbraw/zinc/19/06/95/188190695.db2.gz OWQKJWJDNJJLHS-XBXARRHUSA-N -1 3 241.218 2.289 50 0 BEAAHM CCCCCCn1c(=O)cc([O-])[nH]c1=S ZINC000075278476 356937774 /nfs/dbraw/zinc/93/77/74/356937774.db2.gz ZRYLKVUMKRCWEI-UHFFFAOYSA-N -1 3 228.317 2.192 50 0 BEAAHM CCCCCCn1c([O-])cc(=O)[nH]c1=S ZINC000075278476 356937777 /nfs/dbraw/zinc/93/77/77/356937777.db2.gz ZRYLKVUMKRCWEI-UHFFFAOYSA-N -1 3 228.317 2.192 50 0 BEAAHM CCCCCCn1c(O)cc(=O)[n-]c1=S ZINC000075278476 356937782 /nfs/dbraw/zinc/93/77/82/356937782.db2.gz ZRYLKVUMKRCWEI-UHFFFAOYSA-N -1 3 228.317 2.192 50 0 BEAAHM O=c1[nH]c(-c2ccccc2[O-])nc2ccccc21 ZINC000005072886 359654218 /nfs/dbraw/zinc/65/42/18/359654218.db2.gz OVVWPYNVWLHEGE-UHFFFAOYSA-N -1 3 238.246 2.296 50 0 aggregator,biogenic BEAAHM O=C(/C=C/c1ccccc1)[N-]O[C@H]1CCCCO1 ZINC000058330696 181841190 /nfs/dbraw/zinc/84/11/90/181841190.db2.gz PIAVDHSMEFIWFS-HBWSCVEGSA-N -1 3 247.294 2.274 50 0 BEAAHM O=C(CCc1ccccc1)Nc1ncccc1[O-] ZINC000009694425 374213930 /nfs/dbraw/zinc/21/39/30/374213930.db2.gz SENFLNKMXCHBNG-UHFFFAOYSA-N -1 3 242.278 2.359 50 0 BEAAHM O=C([N-]c1cccc2nonc21)c1ccco1 ZINC000001432703 182374701 /nfs/dbraw/zinc/37/47/01/182374701.db2.gz MBYSAJOWCPOKJP-UHFFFAOYSA-N -1 3 229.195 2.068 50 0 BEAAHM O=C(Nc1ncccc1[O-])c1ccc(Cl)o1 ZINC000022276393 182399414 /nfs/dbraw/zinc/39/94/14/182399414.db2.gz OULRESAJVZGNRK-UHFFFAOYSA-N -1 3 238.630 2.286 50 0 BEAAHM O=c1ccc2cc3ccoc3c([O-])c2o1 ZINC000000895404 183000546 /nfs/dbraw/zinc/00/05/46/183000546.db2.gz JWVYQQGERKEAHW-UHFFFAOYSA-N -1 3 202.165 2.245 50 0 endogenous,in-man BEAAHM O=c1nc2ccccn2c([O-])c1-c1ccccc1 ZINC000104094011 183010880 /nfs/dbraw/zinc/01/08/80/183010880.db2.gz GBBNKBLSGZSWHW-UHFFFAOYSA-N -1 3 238.246 2.067 50 0 BEAAHM O=c1c(-c2ccccc2)c([O-])nc2ccccn21 ZINC000104094011 183010882 /nfs/dbraw/zinc/01/08/82/183010882.db2.gz GBBNKBLSGZSWHW-UHFFFAOYSA-N -1 3 238.246 2.067 50 0 BEAAHM O=c1cc(C(F)(F)F)nc(-c2ccncc2)[n-]1 ZINC000004024498 183257031 /nfs/dbraw/zinc/25/70/31/183257031.db2.gz XMNMTBUCSOFHDQ-UHFFFAOYSA-N -1 3 241.172 2.263 50 0 BEAAHM COC(=O)c1c([O-])cc(Br)cc1F ZINC000095830104 384400564 /nfs/dbraw/zinc/40/05/64/384400564.db2.gz QXWLOFCMJIYTHD-UHFFFAOYSA-N -1 3 249.035 2.080 50 0 BEAAHM O=C(CCc1ccsc1)Nc1ncccc1[O-] ZINC000022264002 384752634 /nfs/dbraw/zinc/75/26/34/384752634.db2.gz MSRCJNIWJCGWDD-UHFFFAOYSA-N -1 3 248.307 2.420 50 0 BEAAHM O=C1CCc2c1c(Br)ccc2[O-] ZINC000071260656 384767433 /nfs/dbraw/zinc/76/74/33/384767433.db2.gz RUUDIHNJAIWYIR-UHFFFAOYSA-N -1 3 227.057 2.284 50 0 BEAAHM CCCC[C@H](CC)C(=O)[N-]C1=NCCS1 ZINC000005467338 385117362 /nfs/dbraw/zinc/11/73/62/385117362.db2.gz BOJOIVUYTYKROJ-VIFPVBQESA-N -1 3 228.361 2.422 50 0 BEAAHM O=c1cc(-c2ccccc2C(F)(F)F)nc[n-]1 ZINC000236125859 386228024 /nfs/dbraw/zinc/22/80/24/386228024.db2.gz MOSADGTZVZPASD-UHFFFAOYSA-N -1 3 240.184 2.456 50 0 BEAAHM O=C([N-]c1nncs1)c1cc(F)cc(F)c1 ZINC000012848980 386968225 /nfs/dbraw/zinc/96/82/25/386968225.db2.gz BUAVLWKLUSMDKP-UHFFFAOYSA-N -1 3 241.222 2.069 50 0 BEAAHM CSC[C@@H](C)C(=O)Nc1cc(F)ccc1[O-] ZINC000096452125 387461140 /nfs/dbraw/zinc/46/11/40/387461140.db2.gz GFFAEIAEZXOWTB-SSDOTTSWSA-N -1 3 243.303 2.469 50 0 BEAAHM CCOc1nc2cc(C(=O)N(C)CC)ccc2[n-]1 ZINC000253404594 388590098 /nfs/dbraw/zinc/59/00/98/388590098.db2.gz AVLWLTHAXKQKPF-UHFFFAOYSA-N -1 3 247.298 2.054 50 0 BEAAHM CCOc1nc2ccc(C(=O)N(C)CC)cc2[n-]1 ZINC000253404594 388590100 /nfs/dbraw/zinc/59/01/00/388590100.db2.gz AVLWLTHAXKQKPF-UHFFFAOYSA-N -1 3 247.298 2.054 50 0 BEAAHM CC[C@H]1c2ccccc2CCN1CCC(=O)[O-] ZINC000095960019 388795580 /nfs/dbraw/zinc/79/55/80/388795580.db2.gz JHCXSPBNBNGBOI-ZDUSSCGKSA-N -1 3 233.311 2.471 50 0 BEAAHM CCO[N-]C(=O)Cc1cccc2ccccc21 ZINC000022874456 397975845 /nfs/dbraw/zinc/97/58/45/397975845.db2.gz OUBPQHXPDHXZOH-UHFFFAOYSA-N -1 3 229.279 2.450 50 0 BEAAHM CC(=O)c1c([O-])cccc1Br ZINC000071789975 166435437 /nfs/dbraw/zinc/43/54/37/166435437.db2.gz XESQSKZNMZZAEQ-UHFFFAOYSA-N -1 3 215.046 2.357 50 0 BEAAHM O=C(Nc1ncccc1[O-])[C@H]1C[C@@H]1c1ccco1 ZINC000049398357 411232779 /nfs/dbraw/zinc/23/27/79/411232779.db2.gz FLKUXOREDIJGHN-IUCAKERBSA-N -1 3 244.250 2.122 50 0 BEAAHM CC(C)c1nc(CN2CCC(C)CC2)cc(=O)[n-]1 ZINC000041362363 168182818 /nfs/dbraw/zinc/18/28/18/168182818.db2.gz WMCDDHBQQDRCHP-UHFFFAOYSA-N -1 3 249.358 2.125 50 0 BEAAHM CCOC([O-])=NC(=S)Nc1ccc(F)cc1 ZINC000000071679 170241125 /nfs/dbraw/zinc/24/11/25/170241125.db2.gz KWBOKXVBZAPTMV-UHFFFAOYSA-N -1 3 242.275 2.269 50 0 BEAAHM CCOC(=O)[N-]C(=S)Nc1ccc(F)cc1 ZINC000000071679 170241126 /nfs/dbraw/zinc/24/11/26/170241126.db2.gz KWBOKXVBZAPTMV-UHFFFAOYSA-N -1 3 242.275 2.269 50 0 BEAAHM CCOC(=O)c1ccc([O-])c(CC)c1C ZINC000033639070 170296735 /nfs/dbraw/zinc/29/67/35/170296735.db2.gz VRFGYUJCWQTRBE-UHFFFAOYSA-N -1 3 208.257 2.440 50 0 BEAAHM CC[C@@]1(c2ccc(C(C)C)cc2)NC(=O)[N-]C1=O ZINC000041583532 171216592 /nfs/dbraw/zinc/21/65/92/171216592.db2.gz QFXJAIMMDDEZPW-AWEZNQCLSA-N -1 3 246.310 2.255 50 0 BEAAHM CC[C@H](C(=O)[N-]C1=NCCS1)c1ccccc1 ZINC000005476395 171226874 /nfs/dbraw/zinc/22/68/74/171226874.db2.gz DYBQJKFWWGUNIF-NSHDSACASA-N -1 3 248.351 2.399 50 0 BEAAHM CCc1noc(C)c1C(=O)[N-]c1cc(C)on1 ZINC000000373530 172075380 /nfs/dbraw/zinc/07/53/80/172075380.db2.gz OZMHRDLCZDDXRS-UHFFFAOYSA-N -1 3 235.243 2.094 50 0 BEAAHM CCc1oc(C(=O)[O-])cc1CN1CCCC1 ZINC000000814650 172110587 /nfs/dbraw/zinc/11/05/87/172110587.db2.gz JFBZPQRDKOIVLF-UHFFFAOYSA-N -1 3 223.272 2.136 50 0 BEAAHM CN1CCC[C@@H](c2ccccc2C(=O)[O-])C1 ZINC000075906315 173022800 /nfs/dbraw/zinc/02/28/00/173022800.db2.gz SWOHKJZHILEBHO-SNVBAGLBSA-N -1 3 219.284 2.194 50 0 BEAAHM CNCc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000012899439 173387814 /nfs/dbraw/zinc/38/78/14/173387814.db2.gz OMNHDYGQUQYEHK-UHFFFAOYSA-N -1 3 231.251 2.364 50 0 biogenic BEAAHM COc1ccc(C(=O)N2CCC[C@@H](C)C2)c([O-])c1 ZINC000012913390 175056276 /nfs/dbraw/zinc/05/62/76/175056276.db2.gz JMWVXVGJMYPIFO-SNVBAGLBSA-N -1 3 249.310 2.273 50 0 BEAAHM COc1ccc([O-])c(F)c1OC(C)C ZINC000261493519 175159179 /nfs/dbraw/zinc/15/91/79/175159179.db2.gz CRLOPUMSYKSZFT-UHFFFAOYSA-N -1 3 200.209 2.327 50 0 BEAAHM COc1ccccc1-c1nc(Cl)n[n-]1 ZINC000215016291 175310781 /nfs/dbraw/zinc/31/07/81/175310781.db2.gz LDIFOMOSLZJALO-UHFFFAOYSA-N -1 3 209.636 2.134 50 0 BEAAHM CCc1oc2cc(OC)cc(OC)c2c1[O-] ZINC000113208633 588827078 /nfs/dbraw/zinc/82/70/78/588827078.db2.gz LUIRBFOSNFMWBN-QMMMGPOBSA-N -1 3 222.240 2.058 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccc(F)c(F)c2)S1 ZINC000007337475 635253122 /nfs/dbraw/zinc/25/31/22/635253122.db2.gz OWQKJWJDNJJLHS-YWEYNIOJSA-N -1 3 241.218 2.289 50 0 BEAAHM CC[C@@H]1C=CCN1C(=O)Cc1ccc([O-])c(F)c1 ZINC001506401494 988774603 /nfs/dbraw/zinc/77/46/03/988774603.db2.gz ITWJHHWOQIENDH-LLVKDONJSA-N -1 3 249.285 2.251 50 0 BEAAHM CCO[N-]C(=O)CCc1ccc(CC)cc1 ZINC000044891605 398145818 /nfs/dbraw/zinc/14/58/18/398145818.db2.gz GGHNEQFNNUKMAZ-UHFFFAOYSA-N -1 3 221.300 2.249 50 0 BEAAHM COc1cc(C)cc(-c2nc(C)no2)c1[O-] ZINC000097114109 398238005 /nfs/dbraw/zinc/23/80/05/398238005.db2.gz QQFFMXIFDUDGMR-UHFFFAOYSA-N -1 3 220.228 2.068 50 0 BEAAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=O ZINC000100149205 178348732 /nfs/dbraw/zinc/34/87/32/178348732.db2.gz UPOQMPSPZSJZKF-UHFFFAOYSA-N -1 3 216.240 2.007 50 0 BEAAHM O=C1CCCc2nc(-c3ccc([O-])cc3)ncc21 ZINC000001406345 342700023 /nfs/dbraw/zinc/70/00/23/342700023.db2.gz MWHXZGXZDHNUIK-UHFFFAOYSA-N -1 3 240.262 2.368 50 0 BEAAHM CCOc1ccc(Nc2nc([O-])cs2)cc1 ZINC000005512019 342765100 /nfs/dbraw/zinc/76/51/00/342765100.db2.gz XOAGWHBBYSSMOR-UHFFFAOYSA-N -1 3 236.296 2.127 50 0 BEAAHM Cc1c([O-])cc2n(c1=O)-c1ccccc1C2(C)C ZINC000006556305 342779244 /nfs/dbraw/zinc/77/92/44/342779244.db2.gz RIEJCPXMBZAQCR-UHFFFAOYSA-N -1 3 241.290 2.491 50 0 BEAAHM CCCCCc1c(C)[nH]c(=S)[n-]c1=O ZINC000018144626 342932255 /nfs/dbraw/zinc/93/22/55/342932255.db2.gz ZVZPDHKUUVROKS-UHFFFAOYSA-N -1 3 212.318 2.474 50 0 BEAAHM Cc1cc(=O)[nH]c2c1c(=O)[n-]n2C1CCCCC1 ZINC000005687157 346903452 /nfs/dbraw/zinc/90/34/52/346903452.db2.gz PMELVCRPKKQULZ-UHFFFAOYSA-N -1 3 247.298 2.244 50 0 BEAAHM CCCn1ccc2c([O-])cccc2c1=O ZINC000026421371 343104844 /nfs/dbraw/zinc/10/48/44/343104844.db2.gz NAZDTCOZWQNPGX-UHFFFAOYSA-N -1 3 203.241 2.117 50 0 BEAAHM COc1cc(Cl)c([O-])c(C(C)=O)c1 ZINC000036719745 343322918 /nfs/dbraw/zinc/32/29/18/343322918.db2.gz BCPZFNZWDMYMJN-UHFFFAOYSA-N -1 3 200.621 2.257 50 0 BEAAHM Cc1ccc(I)c([O-])c1 ZINC000038221756 343372756 /nfs/dbraw/zinc/37/27/56/343372756.db2.gz SYJGEJGXAKCKSI-UHFFFAOYSA-N -1 3 234.036 2.305 50 0 BEAAHM Cc1oc2ccc(Br)cc2c1[O-] ZINC000043633233 343632092 /nfs/dbraw/zinc/63/20/92/343632092.db2.gz PHMGSVNWPDXFLL-RXMQYKEDSA-N -1 3 227.057 2.413 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccccc2F)S1 ZINC000012341800 344500765 /nfs/dbraw/zinc/50/07/65/344500765.db2.gz HWSHSFNYTZXIGL-VMPITWQZSA-N -1 3 223.228 2.150 50 0 BEAAHM CC(C)c1ccc(Nc2cnnc(=O)[n-]2)cc1 ZINC000011991498 345103518 /nfs/dbraw/zinc/10/35/18/345103518.db2.gz GWVVXCBTLFQQAU-UHFFFAOYSA-N -1 3 230.271 2.032 50 0 BEAAHM O=c1cc(O)c(-c2ccccc2)c(Cl)[n-]1 ZINC000015923765 345812696 /nfs/dbraw/zinc/81/26/96/345812696.db2.gz PFWBRJPOTPBWJC-UHFFFAOYSA-N -1 3 221.643 2.401 50 0 BEAAHM C/C=C(\C)C(=O)Nc1ccc([O-])cc1F ZINC000186285214 345964316 /nfs/dbraw/zinc/96/43/16/345964316.db2.gz CDZNRQXWAUTLEH-XVNBXDOJSA-N -1 3 209.220 2.436 50 0 BEAAHM Cc1cccc(C)c1Nc1nc([O-])cs1 ZINC000012409033 179043165 /nfs/dbraw/zinc/04/31/65/179043165.db2.gz FBQWEQNQNVYRKS-UHFFFAOYSA-N -1 3 220.297 2.345 50 0 BEAAHM Cc1cccc2c1nc(-c1ccccn1)[n-]c2=O ZINC000065607246 179207997 /nfs/dbraw/zinc/20/79/97/179207997.db2.gz ODJCMWBYVNVTOA-UHFFFAOYSA-N -1 3 237.262 2.294 50 0 BEAAHM Cc1ccccc1C1CC(=O)C=C([O-])C1 ZINC000100014321 179256632 /nfs/dbraw/zinc/25/66/32/179256632.db2.gz HUPGWYIWIQPTIS-UHFFFAOYSA-N -1 3 202.253 2.401 50 0 BEAAHM Cc1nc(SC(F)(F)F)nc(C)c1[O-] ZINC000040217207 180029819 /nfs/dbraw/zinc/02/98/19/180029819.db2.gz FHMJFSIPPGWASD-UHFFFAOYSA-N -1 3 224.207 2.411 50 0 BEAAHM Cc1ncc2c(c1[O-])CO[C@H](C(C)C)OC2 ZINC000000088430 180177598 /nfs/dbraw/zinc/17/75/98/180177598.db2.gz JTDBGJWBSDBUQB-GFCCVEGCSA-N -1 3 223.272 2.125 50 0 BEAAHM O=C([N-]c1nc(=S)ss1)C1CC1 ZINC000003104319 188100606 /nfs/dbraw/zinc/10/06/06/188100606.db2.gz NSXWOQJAJDBHEZ-UHFFFAOYSA-N -1 3 218.328 2.283 50 0 BEAAHM CCOC(=O)/C=C/c1ccc(F)c([O-])c1 ZINC000261494528 188193187 /nfs/dbraw/zinc/19/31/87/188193187.db2.gz ZTHCPSUVARTQFJ-GQCTYLIASA-N -1 3 210.204 2.108 50 0 BEAAHM Cc1csc(NC([O-])=NOC2CCCC2)n1 ZINC000089265149 491068085 /nfs/dbraw/zinc/06/80/85/491068085.db2.gz HFAPSBGJQUTFSN-UHFFFAOYSA-N -1 3 241.316 2.447 50 0 BEAAHM Cc1csc(NC(=O)[N-]OC2CCCC2)n1 ZINC000089265149 491068087 /nfs/dbraw/zinc/06/80/87/491068087.db2.gz HFAPSBGJQUTFSN-UHFFFAOYSA-N -1 3 241.316 2.447 50 0 BEAAHM COC(=O)N([O-])c1cccc(Cl)c1 ZINC000000400501 356358928 /nfs/dbraw/zinc/35/89/28/356358928.db2.gz YVVWFHDYRQYUHQ-UHFFFAOYSA-N -1 3 201.609 2.302 50 0 BEAAHM O=C(COc1ccccc1)Nc1ccccc1[O-] ZINC000000406702 182002853 /nfs/dbraw/zinc/00/28/53/182002853.db2.gz CDCGNSIPUSWYOD-UHFFFAOYSA-N -1 3 243.262 2.410 50 0 BEAAHM CCCc1nnc([N-]C(=O)c2ccco2)s1 ZINC000009087680 373217955 /nfs/dbraw/zinc/21/79/55/373217955.db2.gz FUPAUHXMKAQGLL-UHFFFAOYSA-N -1 3 237.284 2.336 50 0 BEAAHM O=C(NCc1ccccc1)c1cccc([O-])c1 ZINC000003278528 182256746 /nfs/dbraw/zinc/25/67/46/182256746.db2.gz CMTKGWDQXAODLW-UHFFFAOYSA-N -1 3 227.263 2.322 50 0 BEAAHM O=C(NCc1ccccc1)c1cc([O-])cc(O)c1 ZINC000004473154 182256966 /nfs/dbraw/zinc/25/69/66/182256966.db2.gz JRBTZVVRNZHCRH-UHFFFAOYSA-N -1 3 243.262 2.028 50 0 BEAAHM O=C(Nc1cc(F)ccc1[O-])c1ccc[nH]1 ZINC000095976263 182349851 /nfs/dbraw/zinc/34/98/51/182349851.db2.gz ZLQWSNLOQZYHLR-UHFFFAOYSA-N -1 3 220.203 2.112 50 0 BEAAHM O=C(Nc1cc(F)ccc1[O-])C1CC=CC1 ZINC000098018460 182350140 /nfs/dbraw/zinc/35/01/40/182350140.db2.gz TYXMFRGFPJBOSK-UHFFFAOYSA-N -1 3 221.231 2.436 50 0 BEAAHM O=C(Nc1ccccc1[O-])c1ccoc1 ZINC000022024283 182380097 /nfs/dbraw/zinc/38/00/97/182380097.db2.gz ZPNQBVZLNASBTA-UHFFFAOYSA-N -1 3 203.197 2.238 50 0 BEAAHM O=c1ccnc(NCc2ccc(Cl)cc2)[n-]1 ZINC000004368102 183005808 /nfs/dbraw/zinc/00/58/08/183005808.db2.gz ISPZYELVBXRARH-UHFFFAOYSA-N -1 3 235.674 2.035 50 0 BEAAHM O=c1nncc(Nc2ccc3ccccc3c2)[n-]1 ZINC000011991005 183010282 /nfs/dbraw/zinc/01/02/82/183010282.db2.gz CFRQWNVMPRCDNO-UHFFFAOYSA-N -1 3 238.250 2.062 50 0 BEAAHM O=c1[nH]nc2c3cccc(Cl)c3[n-]cc1-2 ZINC000014988531 183306487 /nfs/dbraw/zinc/30/64/87/183306487.db2.gz RHLWIZVNNDOKQV-UHFFFAOYSA-N -1 3 219.631 2.470 50 0 BEAAHM O=c1[nH]nc2c3cc(F)cc(F)c3[n-]cc1-2 ZINC000000166588 183306577 /nfs/dbraw/zinc/30/65/77/183306577.db2.gz CRWQCOYJUMLOHX-UHFFFAOYSA-N -1 3 221.166 2.095 50 0 BEAAHM [O-]c1ccccc1C(=S)N1CCCC1 ZINC000013130318 183299897 /nfs/dbraw/zinc/29/98/97/183299897.db2.gz QIKLOVZAPGSYNO-UHFFFAOYSA-N -1 3 207.298 2.164 50 0 in-vitro BEAAHM CCCN1CCC[C@H]1C(=O)Nc1ccccc1[O-] ZINC000095442644 169200524 /nfs/dbraw/zinc/20/05/24/169200524.db2.gz SMPCUALSMNPOLB-LBPRGKRZSA-N -1 3 248.326 2.205 50 0 BEAAHM O=C(NC(=O)c1ccccc1[O-])c1cccs1 ZINC000000155892 383836896 /nfs/dbraw/zinc/83/68/96/383836896.db2.gz BUKGFQXPNLPRFK-UHFFFAOYSA-N -1 3 247.275 2.024 50 0 BEAAHM O=c1ccc(Br)c(C(F)(F)F)[n-]1 ZINC000088190213 383886919 /nfs/dbraw/zinc/88/69/19/383886919.db2.gz KJFWXIMKNYWQDD-UHFFFAOYSA-N -1 3 241.994 2.156 50 0 BEAAHM CCO[N-]C(=O)Nc1ccccc1Cl ZINC000003074360 383997316 /nfs/dbraw/zinc/99/73/16/383997316.db2.gz NDILLLKOOMCOLU-UHFFFAOYSA-N -1 3 214.652 2.413 50 0 BEAAHM Cc1ccc(C)c(Nc2nc([O-])cs2)c1 ZINC000005375609 384111373 /nfs/dbraw/zinc/11/13/73/384111373.db2.gz SNHJWLUUMIHIPC-UHFFFAOYSA-N -1 3 220.297 2.345 50 0 BEAAHM O=C([O-])CNCc1ccc(-c2ccccc2F)o1 ZINC000041689137 384196392 /nfs/dbraw/zinc/19/63/92/384196392.db2.gz FHCMXOKZHFIXDN-UHFFFAOYSA-N -1 3 249.241 2.260 50 0 BEAAHM CCOCc1nc(=O)c2c(C)c(C)sc2[n-]1 ZINC000008715533 384212592 /nfs/dbraw/zinc/21/25/92/384212592.db2.gz CYGKXWSFEPECEJ-UHFFFAOYSA-N -1 3 238.312 2.138 50 0 BEAAHM COC(=O)c1cc(-c2ccc(C)s2)[n-]n1 ZINC000008793615 384217220 /nfs/dbraw/zinc/21/72/20/384217220.db2.gz YQWGNCXSSUIHIL-UHFFFAOYSA-N -1 3 222.269 2.233 50 0 BEAAHM COC(=O)c1cc(-c2ccc(C)s2)n[n-]1 ZINC000008793615 384217226 /nfs/dbraw/zinc/21/72/26/384217226.db2.gz YQWGNCXSSUIHIL-UHFFFAOYSA-N -1 3 222.269 2.233 50 0 BEAAHM O=C([O-])CN(Cc1ccccc1F)C1CCC1 ZINC000238154839 384516160 /nfs/dbraw/zinc/51/61/60/384516160.db2.gz DBCIDVMKCPPHEJ-UHFFFAOYSA-N -1 3 237.274 2.265 50 0 BEAAHM CC(=O)Nc1ccc([O-])c(C(F)(F)F)c1 ZINC000082168596 384651047 /nfs/dbraw/zinc/65/10/47/384651047.db2.gz UIFQDMYKSAIEGV-UHFFFAOYSA-N -1 3 219.162 2.369 50 0 BEAAHM O=C([O-])[C@@H]1CCCN1Cc1ccc(F)c(F)c1 ZINC000082549946 384739717 /nfs/dbraw/zinc/73/97/17/384739717.db2.gz JCPZNJGPDBFYDX-NSHDSACASA-N -1 3 241.237 2.014 50 0 BEAAHM O=C(Nc1ncccc1[O-])c1ccsc1 ZINC000022264160 384750465 /nfs/dbraw/zinc/75/04/65/384750465.db2.gz FXCPDKMHCSBJLZ-UHFFFAOYSA-N -1 3 220.253 2.101 50 0 BEAAHM CCO[N-]C(=O)Cc1c(C)[nH]c2ccccc21 ZINC000024663697 384825609 /nfs/dbraw/zinc/82/56/09/384825609.db2.gz HPQNJZVLWGNONQ-UHFFFAOYSA-N -1 3 232.283 2.087 50 0 BEAAHM Nc1c2cc(Cl)ccc2oc1C(=O)[O-] ZINC000095935291 384831494 /nfs/dbraw/zinc/83/14/94/384831494.db2.gz KSTWXBNZJIGSBE-UHFFFAOYSA-N -1 3 211.604 2.367 50 0 BEAAHM CCO[N-]C(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C ZINC000048324726 385184597 /nfs/dbraw/zinc/18/45/97/385184597.db2.gz PLDKEUMNXBDNMY-ZJUUUORDSA-N -1 3 211.305 2.293 50 0 BEAAHM CC[C@@H](C)Oc1ccc(-c2nnn[n-]2)cc1 ZINC000095162537 385343271 /nfs/dbraw/zinc/34/32/71/385343271.db2.gz SLWHXRPOKPFBSN-MRVPVSSYSA-N -1 3 218.260 2.044 50 0 BEAAHM CC[C@@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC000095162537 385343274 /nfs/dbraw/zinc/34/32/74/385343274.db2.gz SLWHXRPOKPFBSN-MRVPVSSYSA-N -1 3 218.260 2.044 50 0 BEAAHM O=c1[n-]c(Nc2cccc(F)c2)nc2c1CCC2 ZINC000005009589 385455640 /nfs/dbraw/zinc/45/56/40/385455640.db2.gz KIOINAMWVYFJDZ-UHFFFAOYSA-N -1 3 245.257 2.141 50 0 BEAAHM CCO[N-]C(=O)Cc1ccc(C(F)(F)F)cc1 ZINC000036394708 387792370 /nfs/dbraw/zinc/79/23/70/387792370.db2.gz JYCILNBDUKQJKZ-UHFFFAOYSA-N -1 3 247.216 2.316 50 0 BEAAHM Cn1[n-]c(=O)c2cc(NC(=O)C3CCC3)ccc21 ZINC000227164009 388359116 /nfs/dbraw/zinc/35/91/16/388359116.db2.gz SSALEMGTHHHMNN-UHFFFAOYSA-N -1 3 245.282 2.018 50 0 BEAAHM CCO[C@H](CC)C(=O)Nc1ccccc1[O-] ZINC000095442659 388771630 /nfs/dbraw/zinc/77/16/30/388771630.db2.gz CQZHACWJVSTDBM-LLVKDONJSA-N -1 3 223.272 2.146 50 0 BEAAHM Cc1nscc1C(=O)Nc1nc(C)ccc1[O-] ZINC000097108183 388833727 /nfs/dbraw/zinc/83/37/27/388833727.db2.gz XVGWBBLZTYFHNS-UHFFFAOYSA-N -1 3 249.295 2.113 50 0 BEAAHM Cc1cc(C)c2ncc(C(=O)[O-])c(N)c2c1 ZINC000036047734 398020882 /nfs/dbraw/zinc/02/08/82/398020882.db2.gz GLGYJXDKOKYSSS-UHFFFAOYSA-N -1 3 216.240 2.132 50 0 BEAAHM COc1cc([O-])c(Br)cc1OC ZINC000065337279 398083004 /nfs/dbraw/zinc/08/30/04/398083004.db2.gz YGMAGXHPUIGKFF-UHFFFAOYSA-N -1 3 233.061 2.172 50 0 BEAAHM CC(C)SCc1cc(=O)[n-]c(=S)[nH]1 ZINC000031773411 167334686 /nfs/dbraw/zinc/33/46/86/167334686.db2.gz HSNBEGKWTRZLMM-UHFFFAOYSA-N -1 3 216.331 2.074 50 0 BEAAHM CC(C)Sc1ccc([C@@H](N)C(=O)[O-])cc1 ZINC000082540237 167336474 /nfs/dbraw/zinc/33/64/74/167336474.db2.gz PWKSUWUZCSCTDM-SNVBAGLBSA-N -1 3 225.313 2.272 50 0 BEAAHM COC(=O)c1[n-]nc2c1cccc2C(F)(F)F ZINC000498050830 411123217 /nfs/dbraw/zinc/12/32/17/411123217.db2.gz GEJLGIIAPUGJEN-UHFFFAOYSA-N -1 3 244.172 2.368 50 0 BEAAHM COC(=O)c1n[n-]c2c1cccc2C(F)(F)F ZINC000498050830 411123219 /nfs/dbraw/zinc/12/32/19/411123219.db2.gz GEJLGIIAPUGJEN-UHFFFAOYSA-N -1 3 244.172 2.368 50 0 BEAAHM C[C@@H](CC(=O)Nc1ncccc1[O-])C1CC1 ZINC000049086669 411223086 /nfs/dbraw/zinc/22/30/86/411223086.db2.gz UWWMHGPSKGLMRK-QMMMGPOBSA-N -1 3 220.272 2.162 50 0 BEAAHM CN(C(=O)c1ccccc1[O-])C1CCCC1 ZINC000037022691 172343251 /nfs/dbraw/zinc/34/32/51/172343251.db2.gz PRPKYHQDQVKKDL-UHFFFAOYSA-N -1 3 219.284 2.407 50 0 BEAAHM COc1ccc(C(=O)N2CCC[C@H](C)C2)c([O-])c1 ZINC000012913393 175057093 /nfs/dbraw/zinc/05/70/93/175057093.db2.gz JMWVXVGJMYPIFO-JTQLQIEISA-N -1 3 249.310 2.273 50 0 BEAAHM COc1cccc(C(=O)NC2CCCC2)c1[O-] ZINC000012924782 175244378 /nfs/dbraw/zinc/24/43/78/175244378.db2.gz MTUQYMYEJIGYOY-UHFFFAOYSA-N -1 3 235.283 2.073 50 0 BEAAHM COc1ccccc1C1CC(=O)C=C([O-])C1 ZINC000100014315 175320609 /nfs/dbraw/zinc/32/06/09/175320609.db2.gz KDFGJXOGEXWKQI-UHFFFAOYSA-N -1 3 218.252 2.101 50 0 BEAAHM C[C@@H](c1n[n-]c(=S)n1-c1ccccc1)N(C)C ZINC000019229946 176039632 /nfs/dbraw/zinc/03/96/32/176039632.db2.gz OJONJYAZSYAMQP-VIFPVBQESA-N -1 3 248.355 2.179 50 0 BEAAHM COc1ccc(F)c(-c2cc(=O)[n-]c(C)n2)c1 ZINC000426712604 487652245 /nfs/dbraw/zinc/65/22/45/487652245.db2.gz IGFVHCFFUHVHQF-UHFFFAOYSA-N -1 3 234.230 2.305 50 0 BEAAHM CC(=O)c1cc(F)c(Br)cc1[O-] ZINC000117773796 487485433 /nfs/dbraw/zinc/48/54/33/487485433.db2.gz GHCKGFMOZIFIDT-UHFFFAOYSA-N -1 3 233.036 2.496 50 0 BEAAHM CCC[N@H+](Cc1ccccc1[O-])[C@H](C)C(=O)[O-] ZINC000236733436 600851411 /nfs/dbraw/zinc/85/14/11/600851411.db2.gz BAKGPMFMMJCWHN-SNVBAGLBSA-N -1 3 237.299 2.077 50 0 BEAAHM CCC[N@@H+](Cc1ccccc1[O-])[C@H](C)C(=O)[O-] ZINC000236733436 600851413 /nfs/dbraw/zinc/85/14/13/600851413.db2.gz BAKGPMFMMJCWHN-SNVBAGLBSA-N -1 3 237.299 2.077 50 0 BEAAHM CC(C)CCNc1[n-]c(=O)nc2ccccc21 ZINC000021658144 635513118 /nfs/dbraw/zinc/51/31/18/635513118.db2.gz GECRFNUPOFIBSF-UHFFFAOYSA-N -1 3 231.299 2.381 50 0 BEAAHM Nc1[nH][n-]c(=O)c1-c1ccc(Cl)cc1 ZINC000039207996 1165786719 /nfs/dbraw/zinc/78/67/19/1165786719.db2.gz JSEGFVLGLQKEKW-UHFFFAOYSA-N -1 3 209.636 2.018 50 0 BEAAHM Cc1cc([N-]C(=O)COc2ccccc2)on1 ZINC000013596837 178132421 /nfs/dbraw/zinc/13/24/21/178132421.db2.gz BFNVITUGQRFIBS-UHFFFAOYSA-N -1 3 232.239 2.001 50 0 BEAAHM Cc1cc([O-])c(NC(N)=S)cc1Cl ZINC000169726160 178196835 /nfs/dbraw/zinc/19/68/35/178196835.db2.gz PXGZHALEUIZUOR-UHFFFAOYSA-N -1 3 216.693 2.010 50 0 BEAAHM CCC(CC)CNC(=O)c1ccc2n[n-]nc2c1 ZINC000071847798 168358751 /nfs/dbraw/zinc/35/87/51/168358751.db2.gz ZAJXWICWVZAMQS-UHFFFAOYSA-N -1 3 246.314 2.124 50 0 BEAAHM O=c1c2ccccc2cnn1-c1ccc([O-])cc1 ZINC000024014164 538945266 /nfs/dbraw/zinc/94/52/66/538945266.db2.gz RFEPXQZHESJWQM-UHFFFAOYSA-N -1 3 238.246 2.091 50 0 BEAAHM O=C1[N-]C(=O)C(=Cc2ccc(F)cc2)S1 ZINC000001027467 342696128 /nfs/dbraw/zinc/69/61/28/342696128.db2.gz XQEXVSOHLCLCFH-YVMONPNESA-N -1 3 223.228 2.150 50 0 in-vitro BEAAHM N[C@H](C(=O)[O-])c1ccc(Cl)cc1Cl ZINC000002582454 342725428 /nfs/dbraw/zinc/72/54/28/342725428.db2.gz YXUSXKBQYIPZDJ-ZETCQYMHSA-N -1 3 220.055 2.078 50 0 biogenic BEAAHM CCOc1cc(Cl)cc(C=O)c1[O-] ZINC000003190883 342731264 /nfs/dbraw/zinc/73/12/64/342731264.db2.gz NMRAFMVJEYGQEM-UHFFFAOYSA-N -1 3 200.621 2.257 50 0 BEAAHM O=c1c(-c2ccccc2)c([O-])nc2ccccn21 ZINC000013136445 342864110 /nfs/dbraw/zinc/86/41/10/342864110.db2.gz FILDARUBDGCDIX-UHFFFAOYSA-N -1 3 238.246 2.067 50 0 BEAAHM CCN(CC)Cc1ccc(C(=O)[O-])s1 ZINC000016943905 342917556 /nfs/dbraw/zinc/91/75/56/342917556.db2.gz XCULDPCOTWRRAU-UHFFFAOYSA-N -1 3 213.302 2.288 50 0 BEAAHM CCC[C@H](C)N(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000032064896 398328315 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2.138 50 0 BEAAHM COC(=O)c1nc(Cl)c2ccccc2c1[O-] ZINC000038342145 343374277 /nfs/dbraw/zinc/37/42/77/343374277.db2.gz JCLXQWPJRSUMFT-UHFFFAOYSA-N -1 3 237.642 2.380 50 0 BEAAHM C[C@@]1(C(=O)Nc2ccccc2[O-])CC1(F)F ZINC000335641916 136308553 /nfs/dbraw/zinc/30/85/53/136308553.db2.gz XKVFNADVWWAYFK-JTQLQIEISA-N -1 3 227.210 2.376 50 0 BEAAHM CCN(Cc1cccs1)[C@H](C)C(=O)[O-] ZINC000042487894 344456506 /nfs/dbraw/zinc/45/65/06/344456506.db2.gz BIDFHZIGSAERHP-MRVPVSSYSA-N -1 3 213.302 2.043 50 0 BEAAHM Cc1cccc(-c2cc(=O)[n-]c(=S)[nH]2)c1 ZINC000012016180 345112289 /nfs/dbraw/zinc/11/22/89/345112289.db2.gz GFHNRPUGDYIBMB-UHFFFAOYSA-N -1 3 218.281 2.408 50 0 BEAAHM CCC(C)(C)[C@@H](O)C(=O)Nc1ccccc1[O-] ZINC000635401313 345344729 /nfs/dbraw/zinc/34/47/29/345344729.db2.gz JXKYXDBMVDRSJS-NSHDSACASA-N -1 3 237.299 2.128 50 0 BEAAHM Cc1cccc(-c2cc(=O)[n-]c(C)n2)c1 ZINC000012016179 178992535 /nfs/dbraw/zinc/99/25/35/178992535.db2.gz WWMWFMGERSRVIF-UHFFFAOYSA-N -1 3 200.241 2.054 50 0 BEAAHM Cc1cccc(-c2noc3nc(C)[n-]c(=O)c23)c1 ZINC000064541742 179000310 /nfs/dbraw/zinc/00/03/10/179000310.db2.gz LTXANSQRJLRFPR-UHFFFAOYSA-N -1 3 241.250 2.195 50 0 BEAAHM CC[C@@H](C(=O)[N-]C1=NCCS1)c1ccccc1 ZINC000005476820 346237958 /nfs/dbraw/zinc/23/79/58/346237958.db2.gz DYBQJKFWWGUNIF-LLVKDONJSA-N -1 3 248.351 2.399 50 0 BEAAHM Cc1cccc(C2CC(=O)C=C([O-])C2)c1 ZINC000100014329 179051872 /nfs/dbraw/zinc/05/18/72/179051872.db2.gz PNVNVCYTGLOTGK-UHFFFAOYSA-N -1 3 202.253 2.401 50 0 BEAAHM Cc1ncc2c(c1-c1nnn[n-]1)[C@@H](C)CCC2 ZINC000072447020 180176667 /nfs/dbraw/zinc/17/66/67/180176667.db2.gz SAAWELMYDUBGJI-ZETCQYMHSA-N -1 3 229.287 2.010 50 0 BEAAHM Cc1ncc2c(c1-c1nn[n-]n1)[C@@H](C)CCC2 ZINC000072447020 180176669 /nfs/dbraw/zinc/17/66/69/180176669.db2.gz SAAWELMYDUBGJI-ZETCQYMHSA-N -1 3 229.287 2.010 50 0 BEAAHM CCn1c(=O)[n-]nc1S[C@H]1CC[C@@H](C)C1 ZINC000334197398 352789267 /nfs/dbraw/zinc/78/92/67/352789267.db2.gz KWIBEJPRGQYRFX-SFYZADRCSA-N -1 3 227.333 2.284 50 0 BEAAHM Fc1ccc2oc([N-]c3c[nH]cn3)nc2c1 ZINC000225533261 180992536 /nfs/dbraw/zinc/99/25/36/180992536.db2.gz FMEVFVCJNJJCFN-UHFFFAOYSA-N -1 3 218.191 2.434 50 0 BEAAHM NC(=O)c1cc([O-])cc(-c2ccccc2)c1 ZINC000095495746 181291498 /nfs/dbraw/zinc/29/14/98/181291498.db2.gz BBYWDNPNUCGKEN-UHFFFAOYSA-N -1 3 213.236 2.158 50 0 BEAAHM COCc1n[n-]c(=S)n1-c1cc(C)cc(C)c1 ZINC000006399899 358009017 /nfs/dbraw/zinc/00/90/17/358009017.db2.gz BEDWPJPMVSURTR-UHFFFAOYSA-N -1 3 249.339 2.319 50 0 BEAAHM Cc1c2c(c(C)c3ccccc13)C(=O)[N-]C2=O ZINC000019878194 368370918 /nfs/dbraw/zinc/37/09/18/368370918.db2.gz KDYJMSTUESVRLA-UHFFFAOYSA-N -1 3 225.247 2.340 50 0 BEAAHM Cc1cc(C(=O)Cc2ccccn2)c(O)cc1[O-] ZINC000004158410 372152969 /nfs/dbraw/zinc/15/29/69/372152969.db2.gz CSEFYWAYNQAZSD-UHFFFAOYSA-N -1 3 243.262 2.227 50 0 BEAAHM O=C([N-]C1=NCCS1)[C@H]1C[C@@H]1c1ccccc1 ZINC000002737101 182093296 /nfs/dbraw/zinc/09/32/96/182093296.db2.gz KRMDOGUODZDKRY-MNOVXSKESA-N -1 3 246.335 2.009 50 0 BEAAHM O=C([N-]CCCc1ccccc1)C(F)(F)F ZINC000002741580 182175305 /nfs/dbraw/zinc/17/53/05/182175305.db2.gz FWQLKTZKHXGJHE-UHFFFAOYSA-N -1 3 231.217 2.298 50 0 BEAAHM O=C(Nc1ccccc1[O-])c1cccnc1 ZINC000000753127 182381080 /nfs/dbraw/zinc/38/10/80/182381080.db2.gz VUUAIJROGNUMQQ-UHFFFAOYSA-N -1 3 214.224 2.040 50 0 BEAAHM [O-]c1ccc(-c2noc([C@@H]3CCCO3)n2)cc1 ZINC000034956103 183265698 /nfs/dbraw/zinc/26/56/98/183265698.db2.gz LHBMJPDGQWFLNK-JTQLQIEISA-N -1 3 232.239 2.294 50 0 BEAAHM [O-]c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000017156847 183266381 /nfs/dbraw/zinc/26/63/81/183266381.db2.gz DHTGEEMLNWMWLC-UHFFFAOYSA-N -1 3 230.145 2.461 50 0 BEAAHM [O-]c1ccc(-c2noc([C@H]3CCCO3)n2)cc1 ZINC000034956105 183266572 /nfs/dbraw/zinc/26/65/72/183266572.db2.gz LHBMJPDGQWFLNK-SNVBAGLBSA-N -1 3 232.239 2.294 50 0 BEAAHM [O-]c1cc(F)cc(CN2CCSCC2)c1 ZINC000274535801 183259466 /nfs/dbraw/zinc/25/94/66/183259466.db2.gz FHEXWXCGYLSTIA-UHFFFAOYSA-N -1 3 227.304 2.080 50 0 BEAAHM CCCOCC(=O)Nc1c(C)cccc1[O-] ZINC000097233772 169308125 /nfs/dbraw/zinc/30/81/25/169308125.db2.gz CATYWULPKZFRIO-UHFFFAOYSA-N -1 3 223.272 2.066 50 0 BEAAHM Cc1cc(C)c2c(c1)O[C@@](O)(C(F)F)C=C2[O-] ZINC000000236262 383845373 /nfs/dbraw/zinc/84/53/73/383845373.db2.gz KTGDBOSVPWIRTE-GFCCVEGCSA-N -1 3 242.221 2.222 50 0 BEAAHM CCOc1cc(Br)cc(C=O)c1[O-] ZINC000000291214 383851590 /nfs/dbraw/zinc/85/15/90/383851590.db2.gz VXBLUCOQXWXUBJ-UHFFFAOYSA-N -1 3 245.072 2.366 50 0 BEAAHM O=C1[N-]c2c(cc(Cl)cc2Cl)C1=O ZINC000001628160 383915653 /nfs/dbraw/zinc/91/56/53/383915653.db2.gz AYGGQJHJRFZDFH-UHFFFAOYSA-N -1 3 216.023 2.128 50 0 in-vivo BEAAHM CCOP(=O)(OCC)c1cccc([O-])c1 ZINC000002573152 383978570 /nfs/dbraw/zinc/97/85/70/383978570.db2.gz NXNQMKQLDMKXGY-UHFFFAOYSA-N -1 3 230.200 2.284 50 0 BEAAHM Cc1cccc(C(=O)Nc2ncccc2[O-])c1 ZINC000004759445 384080184 /nfs/dbraw/zinc/08/01/84/384080184.db2.gz LVVRTGDZXCNJBK-UHFFFAOYSA-N -1 3 228.251 2.348 50 0 BEAAHM Cc1ccc(C(=O)[N-]c2nnc(C)s2)o1 ZINC000000369284 384145890 /nfs/dbraw/zinc/14/58/90/384145890.db2.gz WJWKILYODWMPPG-UHFFFAOYSA-N -1 3 223.257 2.000 50 0 BEAAHM O=C1c2ccccc2[N-]C(=S)[C@@H]2CCCN12 ZINC000006583009 384158814 /nfs/dbraw/zinc/15/88/14/384158814.db2.gz BZHZJGWHSFMMMN-JTQLQIEISA-N -1 3 232.308 2.044 50 0 BEAAHM COC(=O)c1cc(-c2ccccc2F)[n-]n1 ZINC000012395990 384315510 /nfs/dbraw/zinc/31/55/10/384315510.db2.gz FRQUGJQHNHIGBU-UHFFFAOYSA-N -1 3 220.203 2.002 50 0 BEAAHM CC(C)(C)c1noc([N-]Cc2cscn2)n1 ZINC000097231718 384460274 /nfs/dbraw/zinc/46/02/74/384460274.db2.gz ZKDDWMNFTPGVSI-UHFFFAOYSA-N -1 3 238.316 2.436 50 0 BEAAHM CC(C)CC(=O)[N-]OCc1ccccc1 ZINC000061509068 384468226 /nfs/dbraw/zinc/46/82/26/384468226.db2.gz CDMDWDOOUCLPST-UHFFFAOYSA-N -1 3 207.273 2.281 50 0 BEAAHM Cc1ccc(NC(=S)NC2CC2)c([O-])c1 ZINC000016970592 384475395 /nfs/dbraw/zinc/47/53/95/384475395.db2.gz MFNPMJVBCDISKE-UHFFFAOYSA-N -1 3 222.313 2.149 50 0 BEAAHM O=C1C=C([O-])CC(c2ccc(F)cc2)C1 ZINC000100014339 384609034 /nfs/dbraw/zinc/60/90/34/384609034.db2.gz LBTLJACXBCUFEF-UHFFFAOYSA-N -1 3 206.216 2.231 50 0 BEAAHM O=C([O-])CCCNCc1ccc(F)cc1Cl ZINC000021951548 384708553 /nfs/dbraw/zinc/70/85/53/384708553.db2.gz SPAAQZCDJCPMDE-UHFFFAOYSA-N -1 3 245.681 2.434 50 0 BEAAHM Cc1ccc(CN(CC(=O)[O-])C(C)C)s1 ZINC000082717661 384744612 /nfs/dbraw/zinc/74/46/12/384744612.db2.gz DNAVDVSWKTXDCI-UHFFFAOYSA-N -1 3 227.329 2.352 50 0 BEAAHM COc1ccccc1NC([O-])=NOCC(C)C ZINC000084544445 384764841 /nfs/dbraw/zinc/76/48/41/384764841.db2.gz ISSBIQKPBRXUPU-UHFFFAOYSA-N -1 3 238.287 2.404 50 0 BEAAHM COc1ccccc1NC(=O)[N-]OCC(C)C ZINC000084544445 384764842 /nfs/dbraw/zinc/76/48/42/384764842.db2.gz ISSBIQKPBRXUPU-UHFFFAOYSA-N -1 3 238.287 2.404 50 0 BEAAHM C[C@@H](NCc1ccccc1F)[C@@H](C)C(=O)[O-] ZINC000086297928 384772791 /nfs/dbraw/zinc/77/27/91/384772791.db2.gz ONLCLSFGQPCXLO-RKDXNWHRSA-N -1 3 225.263 2.025 50 0 BEAAHM CCc1cc(=O)[n-]c(-c2ccnc(Cl)c2)n1 ZINC000057218690 384930976 /nfs/dbraw/zinc/93/09/76/384930976.db2.gz SKRMXIZHRLRCHG-UHFFFAOYSA-N -1 3 235.674 2.048 50 0 BEAAHM O=C([O-])C[C@@H](c1cccnc1)N1CCCCC1 ZINC000032918862 385189553 /nfs/dbraw/zinc/18/95/53/385189553.db2.gz RFTKGUMQAKDOFH-LBPRGKRZSA-N -1 3 234.299 2.083 50 0 BEAAHM O=C(Cc1ccncc1)Nc1cc(F)ccc1[O-] ZINC000182162225 385805039 /nfs/dbraw/zinc/80/50/39/385805039.db2.gz BEJJSYGILQAWTM-UHFFFAOYSA-N -1 3 246.241 2.108 50 0 BEAAHM O=C1[N-]c2ccc(SC(F)(F)F)cc2C1=O ZINC000216074518 385858209 /nfs/dbraw/zinc/85/82/09/385858209.db2.gz IWYVFRLMRWDBPI-UHFFFAOYSA-N -1 3 247.197 2.433 50 0 BEAAHM Cc1cc(=O)[n-]c(C=Cc2ccnn2C(C)C)n1 ZINC000287177892 386099882 /nfs/dbraw/zinc/09/98/82/386099882.db2.gz JZZQXAWXKBYDQQ-SNAWJCMRSA-N -1 3 244.298 2.438 50 0 BEAAHM CO[N-]C(=O)CCc1ccc([C@H]2C[C@@H]2C)o1 ZINC000053720886 387448384 /nfs/dbraw/zinc/44/83/84/387448384.db2.gz UXQZWUSTBKOIGL-WPRPVWTQSA-N -1 3 223.272 2.013 50 0 BEAAHM CCOc1cccc(-c2c(C)[nH]c(=O)[n-]c2=O)c1 ZINC000426392720 387562431 /nfs/dbraw/zinc/56/24/31/387562431.db2.gz FVQISTXOQBWAMU-UHFFFAOYSA-N -1 3 246.266 2.262 50 0 BEAAHM CN(Cc1ccccn1)C(=O)c1ccccc1[O-] ZINC000036778418 388260892 /nfs/dbraw/zinc/26/08/92/388260892.db2.gz PMBPMYHFBTZTBB-UHFFFAOYSA-N -1 3 242.278 2.059 50 0 BEAAHM CCOP(=O)(OCC)c1ccc([O-])cc1 ZINC000002573153 388344991 /nfs/dbraw/zinc/34/49/91/388344991.db2.gz RKDQFNLPHKSPGL-UHFFFAOYSA-N -1 3 230.200 2.284 50 0 BEAAHM Nc1c([O-])cc(Br)cc1Cl ZINC000217958074 398098011 /nfs/dbraw/zinc/09/80/11/398098011.db2.gz HGZMYFOCTYYGCG-UHFFFAOYSA-N -1 3 222.469 2.390 50 0 BEAAHM Cc1cc(=O)[n-]c(C=Cc2ccnn2C(C)C)n1 ZINC000571907383 398126785 /nfs/dbraw/zinc/12/67/85/398126785.db2.gz JZZQXAWXKBYDQQ-PLNGDYQASA-N -1 3 244.298 2.438 50 0 BEAAHM CC(C)NC(=O)c1c[n-]nc1-c1cccs1 ZINC000072329434 167091365 /nfs/dbraw/zinc/09/13/65/167091365.db2.gz AVZUAFOUJKEEHU-UHFFFAOYSA-N -1 3 235.312 2.276 50 0 BEAAHM CC1=CC(C)(C)N2C(=O)C(=O)c3cc([O-])cc1c32 ZINC000002149855 168092621 /nfs/dbraw/zinc/09/26/21/168092621.db2.gz OWHKINNCJFAQPU-UHFFFAOYSA-N -1 3 243.262 2.117 50 0 biogenic BEAAHM COc1ccc(-c2n[nH]c(=S)[n-]2)cc1OC ZINC000006556075 175038097 /nfs/dbraw/zinc/03/80/97/175038097.db2.gz GOAFWCLLGUXBRK-UHFFFAOYSA-N -1 3 237.284 2.151 50 0 BEAAHM C[C@@H](c1cc(F)ccc1F)N(C)CC(=O)[O-] ZINC000082249579 176013650 /nfs/dbraw/zinc/01/36/50/176013650.db2.gz RPNWETGVFDFBSQ-ZETCQYMHSA-N -1 3 229.226 2.042 50 0 BEAAHM C[C@@H]1CCCCN1Cc1ccc(C(=O)[O-])o1 ZINC000011864417 176072724 /nfs/dbraw/zinc/07/27/24/176072724.db2.gz XTYBWMHGFSKJEL-SECBINFHSA-N -1 3 223.272 2.352 50 0 BEAAHM CC(C)(C)c1ccc(Nc2cnnc(=O)[n-]2)cc1 ZINC000012112613 323080600 /nfs/dbraw/zinc/08/06/00/323080600.db2.gz ZLBXYUSCKTYDNW-UHFFFAOYSA-N -1 3 244.298 2.206 50 0 BEAAHM