smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[S@](=O)CC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956869 538901243 /nfs/dbraw/zinc/90/12/43/538901243.db2.gz HVUICVBDKUUSTA-AWEZNQCLSA-N 0 2 229.248 0.065 10 0 BCAELN C[C@H](C[S@@](C)=O)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956438 538903090 /nfs/dbraw/zinc/90/30/90/538903090.db2.gz BFELRBNUYSRYIF-FPHPLZIGSA-N 0 2 229.248 0.063 10 0 BCAELN C[C@H]1C[C@@H](O)C[N@@H+]1CC(F)(F)C(=O)[O-] ZINC000685956403 538903216 /nfs/dbraw/zinc/90/32/16/538903216.db2.gz UCMQRAHAUYXIEB-NTSWFWBYSA-N 0 2 209.192 0.161 10 0 BCAELN C[C@H]1C[C@@H](O)C[N@H+]1CC(F)(F)C(=O)[O-] ZINC000685956403 538903217 /nfs/dbraw/zinc/90/32/17/538903217.db2.gz UCMQRAHAUYXIEB-NTSWFWBYSA-N 0 2 209.192 0.161 10 0 BCAELN O=C([O-])C(F)(F)C[NH+]1CCC(O)CC1 ZINC000685957053 538903384 /nfs/dbraw/zinc/90/33/84/538903384.db2.gz LCLFSSICBASTRQ-UHFFFAOYSA-N 0 2 209.192 0.163 10 0 BCAELN O=C([O-])C(F)(F)C[N@H+]1CC[C@H](CO)C1 ZINC000685957263 538904350 /nfs/dbraw/zinc/90/43/50/538904350.db2.gz PAGKMIWLLBJTOX-LURJTMIESA-N 0 2 209.192 0.021 10 0 BCAELN O=C([O-])C(F)(F)C[N@@H+]1CC[C@H](CO)C1 ZINC000685957263 538904352 /nfs/dbraw/zinc/90/43/52/538904352.db2.gz PAGKMIWLLBJTOX-LURJTMIESA-N 0 2 209.192 0.021 10 0 BCAELN O=C([O-])C(F)(F)C[N@@H+](CCO)C1CC1 ZINC000685957311 538904492 /nfs/dbraw/zinc/90/44/92/538904492.db2.gz QPSVEVBSOMJCGM-UHFFFAOYSA-N 0 2 209.192 0.163 10 0 BCAELN O=C([O-])C(F)(F)C[N@H+](CCO)C1CC1 ZINC000685957311 538904493 /nfs/dbraw/zinc/90/44/93/538904493.db2.gz QPSVEVBSOMJCGM-UHFFFAOYSA-N 0 2 209.192 0.163 10 0 BCAELN O=C([O-])C(F)(F)C[N@H+]1CC[C@@H](CO)C1 ZINC000685957264 538904564 /nfs/dbraw/zinc/90/45/64/538904564.db2.gz PAGKMIWLLBJTOX-ZCFIWIBFSA-N 0 2 209.192 0.021 10 0 BCAELN O=C([O-])C(F)(F)C[N@@H+]1CC[C@@H](CO)C1 ZINC000685957264 538904565 /nfs/dbraw/zinc/90/45/65/538904565.db2.gz PAGKMIWLLBJTOX-ZCFIWIBFSA-N 0 2 209.192 0.021 10 0 BCAELN COC(=O)c1nn[n-]c1[C@H]1CCCC[N@@H+]1C ZINC000685952523 538896361 /nfs/dbraw/zinc/89/63/61/538896361.db2.gz AFEUPYGPXJOYHY-SSDOTTSWSA-N 0 2 224.264 0.748 10 0 BCAELN COC(=O)c1nn[n-]c1[C@H]1CCCC[N@H+]1C ZINC000685952523 538896362 /nfs/dbraw/zinc/89/63/62/538896362.db2.gz AFEUPYGPXJOYHY-SSDOTTSWSA-N 0 2 224.264 0.748 10 0 BCAELN C[C@@H]1C[NH2+][C@@H](c2ccc(C(=O)[O-])cc2)C(=O)N1 ZINC000536960090 398199364 /nfs/dbraw/zinc/19/93/64/398199364.db2.gz NBHJINSKEOWMNR-XCBNKYQSSA-N 0 2 234.255 0.534 10 0 BCAELN CCc1nn2c(nc(=O)c(C)c2CC)[nH]1 ZINC000229925827 538948968 /nfs/dbraw/zinc/94/89/68/538948968.db2.gz WICLOGADNOIITN-UHFFFAOYSA-N 0 2 206.249 0.851 10 0 BCAELN CCS(=O)(=O)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000002458701 342720881 /nfs/dbraw/zinc/72/08/81/342720881.db2.gz DZCYUBPQWUUTKJ-UHFFFAOYSA-N 0 2 230.245 0.541 10 0 BCAELN Cc1c(O)nc(-c2nccs2)[nH]c1=O ZINC000161490458 398285187 /nfs/dbraw/zinc/28/51/87/398285187.db2.gz YGROMRAJFXYOHA-UHFFFAOYSA-N 0 2 209.230 0.907 10 0 BCAELN CN(CCO)c1ccc([NH3+])cc1C(=O)[O-] ZINC000008374713 342798766 /nfs/dbraw/zinc/79/87/66/342798766.db2.gz JRWDOGIMXZGRBJ-UHFFFAOYSA-N 0 2 210.233 0.396 10 0 BCAELN CCOC(=O)[C@@H](N)C(=O)c1ccccc1OC ZINC000575433960 398327922 /nfs/dbraw/zinc/32/79/22/398327922.db2.gz AFPUYJZKBPDYQP-JTQLQIEISA-N 0 2 237.255 0.768 10 0 BCAELN CCOC(=O)C(N)=C(O)c1ccccc1OC ZINC000575433960 398327924 /nfs/dbraw/zinc/32/79/24/398327924.db2.gz AFPUYJZKBPDYQP-JTQLQIEISA-N 0 2 237.255 0.768 10 0 BCAELN Nc1ccc(S(=O)(=O)N=c2[nH]cc[nH]2)cc1 ZINC000038764843 343378908 /nfs/dbraw/zinc/37/89/08/343378908.db2.gz ZAUMCYWSLMNGTK-UHFFFAOYSA-N 0 2 238.272 0.215 10 0 BCAELN Nc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1 ZINC000038764843 343378910 /nfs/dbraw/zinc/37/89/10/343378910.db2.gz ZAUMCYWSLMNGTK-UHFFFAOYSA-N 0 2 238.272 0.215 10 0 BCAELN Nc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1 ZINC000039121789 343385720 /nfs/dbraw/zinc/38/57/20/343385720.db2.gz SWBJFRXCCPZCPA-UHFFFAOYSA-N 0 2 238.272 0.793 10 0 BCAELN CSC[C@@H](C)n1c(=O)cc(O)[nH]c1=O ZINC000128418933 347000832 /nfs/dbraw/zinc/00/08/32/347000832.db2.gz FHOUOEONYOFPDE-RXMQYKEDSA-N 0 2 216.262 0.206 10 0 BCAELN CSC[C@@H](C)n1c(O)cc(=O)[nH]c1=O ZINC000128418933 347000836 /nfs/dbraw/zinc/00/08/36/347000836.db2.gz FHOUOEONYOFPDE-RXMQYKEDSA-N 0 2 216.262 0.206 10 0 BCAELN COC(=O)c1cc(C#N)c(O)cc1[N+](=O)[O-] ZINC000396134361 344612682 /nfs/dbraw/zinc/61/26/82/344612682.db2.gz CUVGDTYHINPBNP-UHFFFAOYSA-N 0 2 222.156 0.959 10 0 BCAELN Cc1nc(NS(=O)(=O)C(C)(C)C)n[nH]1 ZINC000127889251 344674419 /nfs/dbraw/zinc/67/44/19/344674419.db2.gz BMEJYDPYUHIXTB-UHFFFAOYSA-N 0 2 218.282 0.653 10 0 BCAELN Cc1nnc(NS(=O)(=O)C(C)(C)C)[nH]1 ZINC000127889251 344674422 /nfs/dbraw/zinc/67/44/22/344674422.db2.gz BMEJYDPYUHIXTB-UHFFFAOYSA-N 0 2 218.282 0.653 10 0 BCAELN CCc1nn2c(nc(=O)c3nc(C)[nH]c32)[nH]1 ZINC000139875013 345248253 /nfs/dbraw/zinc/24/82/53/345248253.db2.gz QKDRHXZUIPARDI-UHFFFAOYSA-N 0 2 218.220 0.165 10 0 BCAELN Cn1c(O)cc(=O)n(Cc2ccccc2)c1=O ZINC000136814725 345821011 /nfs/dbraw/zinc/82/10/11/345821011.db2.gz GCKDGFOYFCNTNC-UHFFFAOYSA-N 0 2 232.239 0.997 10 0 BCAELN Cn1c(=O)cc(O)n(Cc2ccccc2)c1=O ZINC000136814725 345821013 /nfs/dbraw/zinc/82/10/13/345821013.db2.gz GCKDGFOYFCNTNC-UHFFFAOYSA-N 0 2 232.239 0.997 10 0 BCAELN O=c1[nH]c(Cl)c(F)c(=O)n1CC(F)F ZINC000160798930 346465330 /nfs/dbraw/zinc/46/53/30/346465330.db2.gz YJFLJOLBLGGQIC-UHFFFAOYSA-N 0 2 228.557 0.594 10 0 BCAELN O=C([O-])c1cn([C@@H]2CCC(=O)NC2)c[nH+]1 ZINC000300845018 362909227 /nfs/dbraw/zinc/90/92/27/362909227.db2.gz DQKZKNKATCPYPG-ZCFIWIBFSA-N 0 2 209.205 0.032 10 0 BCAELN CC(C)n1cc[nH+]c1C[S@@](=O)CC(=O)[O-] ZINC000308830987 348760910 /nfs/dbraw/zinc/76/09/10/348760910.db2.gz GFJCBFBTCMNBAT-OAHLLOKOSA-N 0 2 230.289 0.797 10 0 BCAELN Cc1[nH]c2nc(=O)[nH]c(=O)c-2cc1[C@@H](C)O ZINC000072416698 180114724 /nfs/dbraw/zinc/11/47/24/180114724.db2.gz INRMDEUATOJAND-RXMQYKEDSA-N 0 2 221.216 0.385 10 0 BCAELN O=C(c1ccc(S)cc1)N1CC(O)C1 ZINC000306682718 350839389 /nfs/dbraw/zinc/83/93/89/350839389.db2.gz SIVUKTRWXQJISY-UHFFFAOYSA-N 0 2 209.270 0.792 10 0 BCAELN O=C([O-])N1CC[NH2+][C@@H](c2ccnnc2)C1 ZINC000616633244 351114759 /nfs/dbraw/zinc/11/47/59/351114759.db2.gz NIAMVTVVHOPAJJ-MRVPVSSYSA-N 0 2 208.221 0.101 10 0 BCAELN Nc1ccccc1[C@H]1CN(C(=O)[O-])CC[NH2+]1 ZINC000616633273 351114770 /nfs/dbraw/zinc/11/47/70/351114770.db2.gz OFMZDHJYEXOMSH-SNVBAGLBSA-N 0 2 221.260 0.893 10 0 BCAELN O=C([O-])N1CC[NH2+][C@@H](c2cccnn2)C1 ZINC000616633317 351115518 /nfs/dbraw/zinc/11/55/18/351115518.db2.gz PKNNGDZCYRMGCW-MRVPVSSYSA-N 0 2 208.221 0.101 10 0 BCAELN CC(C)N1CCCOC[C@@H]1c1nn[nH]n1 ZINC000616647283 351164933 /nfs/dbraw/zinc/16/49/33/351164933.db2.gz XCFYHCYCVACPGP-MRVPVSSYSA-N 0 2 211.269 0.372 10 0 BCAELN Nc1[nH+]cccc1[C@H]1CN(C(=O)[O-])CCO1 ZINC000616675465 351242949 /nfs/dbraw/zinc/24/29/49/351242949.db2.gz DAKLFFMCLWJHFK-MRVPVSSYSA-N 0 2 223.232 0.715 10 0 BCAELN O=C([O-])N1CCOC[C@@H](c2c[nH+]c[nH]2)C1 ZINC000616661352 351209776 /nfs/dbraw/zinc/20/97/76/351209776.db2.gz QZGDLAPBLPXWLS-ZETCQYMHSA-N 0 2 211.221 0.504 10 0 BCAELN O=C([O-])N1CCOC[C@@H](c2c[nH]c[nH+]2)C1 ZINC000616661352 351209777 /nfs/dbraw/zinc/20/97/77/351209777.db2.gz QZGDLAPBLPXWLS-ZETCQYMHSA-N 0 2 211.221 0.504 10 0 BCAELN CC(C)S(=O)(=O)Nc1cnns1 ZINC000232289775 352598898 /nfs/dbraw/zinc/59/88/98/352598898.db2.gz UANPDOPUBDXAHM-UHFFFAOYSA-N 0 2 207.280 0.688 10 0 BCAELN Cc1nc(N[C@@H](C)CO)c(C(=O)[O-])c[nH+]1 ZINC000300918364 352578784 /nfs/dbraw/zinc/57/87/84/352578784.db2.gz PKRLSGUVXLBSKF-YFKPBYRVSA-N 0 2 211.221 0.276 10 0 BCAELN CCc1nn2c(nc(=O)c(OC)c2C)[nH]1 ZINC000308921352 538109064 /nfs/dbraw/zinc/10/90/64/538109064.db2.gz OZNIBEVCPNPHPB-UHFFFAOYSA-N 0 2 208.221 0.709 10 0 BCAELN COC(=O)C[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000308877979 353586647 /nfs/dbraw/zinc/58/66/47/353586647.db2.gz SSVURSSRZJSSBR-ZCFIWIBFSA-N 0 2 201.222 0.097 10 0 BCAELN COC(=O)C[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000308877979 353586650 /nfs/dbraw/zinc/58/66/50/353586650.db2.gz SSVURSSRZJSSBR-ZCFIWIBFSA-N 0 2 201.222 0.097 10 0 BCAELN C/C(=C/Cl)C[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000308451760 355644890 /nfs/dbraw/zinc/64/48/90/355644890.db2.gz OGUQVEFXMRIBLF-NZGHECTNSA-N 0 2 219.668 0.914 10 0 BCAELN C/C(=C/Cl)C[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000308451760 355644892 /nfs/dbraw/zinc/64/48/92/355644892.db2.gz OGUQVEFXMRIBLF-NZGHECTNSA-N 0 2 219.668 0.914 10 0 BCAELN NC(=O)[C@@H]1CCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000036896430 181270361 /nfs/dbraw/zinc/27/03/61/181270361.db2.gz FPSNARGZXQHJRV-VIFPVBQESA-N 0 2 235.243 0.234 10 0 BCAELN NC(=O)[C@@H]1CCCN1c1[nH+]cccc1C(=O)[O-] ZINC000020295390 181270861 /nfs/dbraw/zinc/27/08/61/181270861.db2.gz JKDUQUICQIRONU-QMMMGPOBSA-N 0 2 235.243 0.234 10 0 BCAELN CC[C@@H]1CS(=O)(=O)[C@H](C(=O)[O-])[C@@H](CC)[NH2+]1 ZINC000675074665 538507433 /nfs/dbraw/zinc/50/74/33/538507433.db2.gz HERRWQOODKUAGK-PRJMDXOYSA-N 0 2 235.305 0.015 10 0 BCAELN CCc1nc(C[NH+](C)C)ncc1C(=O)[O-] ZINC000085800923 538547122 /nfs/dbraw/zinc/54/71/22/538547122.db2.gz UAVDZFOHJXDJRG-UHFFFAOYSA-N 0 2 209.249 0.799 10 0 BCAELN COC(=O)NC(=O)c1ccc(C(=O)OC)cc1 ZINC000584606502 358265824 /nfs/dbraw/zinc/26/58/24/358265824.db2.gz AAAWHXKOYJSZLV-UHFFFAOYSA-N 0 2 237.211 0.969 10 0 BCAELN N=c1ncnc2[nH]c(-c3cccs3)nn21 ZINC000584640282 358326214 /nfs/dbraw/zinc/32/62/14/358326214.db2.gz WFMPFXWVXXAHNK-UHFFFAOYSA-N 0 2 218.245 0.660 10 0 BCAELN CONC(=O)c1ccc(Cl)[nH]c1=O ZINC000306226574 359354674 /nfs/dbraw/zinc/35/46/74/359354674.db2.gz VZDSMPBGGCWSFB-UHFFFAOYSA-N 0 2 202.597 0.732 10 0 BCAELN [NH3+][C@@H](Cc1c(F)cc(O)c(F)c1F)C(=O)[O-] ZINC000090569252 181553224 /nfs/dbraw/zinc/55/32/24/181553224.db2.gz LVKGBSFEYFVENX-YFKPBYRVSA-N 0 2 235.161 0.764 10 0 in-vitro BCAELN O=C(NCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000392320790 371377397 /nfs/dbraw/zinc/37/73/97/371377397.db2.gz MCAQLMRRVRYQSU-KVSKUHBBSA-N 0 2 222.248 0.173 10 0 BCAELN OCc1n[nH]c(=S)n1[C@H]1CCSC1 ZINC000231358577 372020913 /nfs/dbraw/zinc/02/09/13/372020913.db2.gz WGSIFQQNYAKOBL-YFKPBYRVSA-N 0 2 217.319 0.737 10 0 BCAELN O=S(=O)(Nc1nccs1)c1c[nH]cn1 ZINC000069947724 374099016 /nfs/dbraw/zinc/09/90/16/374099016.db2.gz IWLKGUZOGYJSAZ-UHFFFAOYSA-N 0 2 230.274 0.667 10 0 BCAELN CCC[C@@H](C)C(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000035680197 169349311 /nfs/dbraw/zinc/34/93/11/169349311.db2.gz MWWAQCIEMOWBHJ-SNVBAGLBSA-N 0 2 242.319 0.651 10 0 BCAELN O=C([O-])C1C[NH+](CC(=O)c2ccco2)C1 ZINC000095078055 384355413 /nfs/dbraw/zinc/35/54/13/384355413.db2.gz KZUNYBUCPNIIII-UHFFFAOYSA-N 0 2 209.201 0.479 10 0 BCAELN C[C@H]1CC[C@]2(CS1)OC(=O)NC2=O ZINC000575578912 386212462 /nfs/dbraw/zinc/21/24/62/386212462.db2.gz FWLIOJAUIPHTDS-YLWLKBPMSA-N 0 2 201.247 0.907 10 0 BCAELN CSc1cc(S(N)(=O)=O)c(O)cc1F ZINC000575702176 387406498 /nfs/dbraw/zinc/40/64/98/387406498.db2.gz BNLNPSQQMBZILE-UHFFFAOYSA-N 0 2 237.277 0.901 10 0 BCAELN O=C([O-])C[NH2+]c1ccc2c(c1)OCCO2 ZINC000057332696 388357372 /nfs/dbraw/zinc/35/73/72/388357372.db2.gz IWIGKYYUIHXEBC-UHFFFAOYSA-N 0 2 209.201 0.954 10 0 BCAELN O=S(=O)(Nc1nn[nH]n1)c1ccc(F)cc1 ZINC000096319195 388815825 /nfs/dbraw/zinc/81/58/25/388815825.db2.gz CDQRGJIAONSODK-UHFFFAOYSA-N 0 2 243.223 0.140 10 0 BCAELN C[NH+](C)CC(=O)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000171401516 134258532 /nfs/dbraw/zinc/25/85/32/134258532.db2.gz KRPPEVOCLVWLNX-LLVKDONJSA-N 0 2 225.336 0.245 10 0 BCAELN O=C([O-])c1cccc(N2C[C@@H](O)C3(CC3)C2)[nH+]1 ZINC000263442482 135354618 /nfs/dbraw/zinc/35/46/18/135354618.db2.gz XLUWMFQYXDGKKX-SECBINFHSA-N 0 2 234.255 0.741 10 0 BCAELN O=C([O-])[C@H]1CCSC2(CSC2)[NH2+]1 ZINC000307027815 397974631 /nfs/dbraw/zinc/97/46/31/397974631.db2.gz MDRILMFMCQVCKH-RXMQYKEDSA-N 0 2 205.304 0.609 10 0 BCAELN O=C([O-])c1ccc(N[C@@H]2CCCNC2=O)[nH+]c1 ZINC000050398077 411257496 /nfs/dbraw/zinc/25/74/96/411257496.db2.gz CRPIWUIXAMIJAF-MRVPVSSYSA-N 0 2 235.243 0.470 10 0 BCAELN C[C@H]1NC(=O)CC[C@@H]1[NH2+]Cc1c[nH+]c2n1CCC2 ZINC000657458673 411517617 /nfs/dbraw/zinc/51/76/17/411517617.db2.gz NNSYXKGHDSWIKJ-KOLCDFICSA-N 0 2 248.330 0.586 10 0 BCAELN CCOC(=O)C=C([O-])c1ccc[nH+]c1N ZINC000198672569 170197177 /nfs/dbraw/zinc/19/71/77/170197177.db2.gz LQQZXAGGDTUNTN-UHFFFAOYSA-N 0 2 208.217 0.800 10 0 BCAELN CCOC(=O)C1=C([O-])c2ccc[nH+]c2NC1 ZINC000072204033 170282022 /nfs/dbraw/zinc/28/20/22/170282022.db2.gz STOTYTBCQWUTQI-QMMMGPOBSA-N 0 2 220.228 0.869 10 0 BCAELN CCOC(=O)c1nn2cccc2c(=O)[nH]1 ZINC000091691972 170307099 /nfs/dbraw/zinc/30/70/99/170307099.db2.gz MLKDGZLOVPEWCZ-UHFFFAOYSA-N 0 2 207.189 0.612 10 0 BCAELN c1nn(Cc2ccccc2)cc1Nc1nn[nH]n1 ZINC000575465471 411706284 /nfs/dbraw/zinc/70/62/84/411706284.db2.gz XDLLJDIEEQVYBG-UHFFFAOYSA-N 0 2 241.258 1.188 10 0 BCAELN CCCc1nccnc1NCc1n[nH]c(=O)[nH]1 ZINC000663704176 411725217 /nfs/dbraw/zinc/72/52/17/411725217.db2.gz PFGFDWATPOOQDZ-UHFFFAOYSA-N 0 2 234.263 0.865 10 0 BCAELN Nc1ccc([C@H]2CN(C(=O)[O-])CC[NH2+]2)cn1 ZINC000616633111 411961996 /nfs/dbraw/zinc/96/19/96/411961996.db2.gz JPXYAGASFKYUFR-MRVPVSSYSA-N 0 2 222.248 0.288 10 0 BCAELN COC(=O)CN(C)c1ccc([NH3+])cc1C(=O)[O-] ZINC000062832220 173580850 /nfs/dbraw/zinc/58/08/50/173580850.db2.gz TYUDLPJABCSUHL-UHFFFAOYSA-N 0 2 238.243 0.576 10 0 BCAELN COc1ccc(N)cc1[C@@H]1OC(=O)NC1=O ZINC000027878545 175138417 /nfs/dbraw/zinc/13/84/17/175138417.db2.gz RDQUZTWVJRMNJB-QMMMGPOBSA-N 0 2 222.200 0.585 10 0 BCAELN COc1cccc([C@@H]([NH3+])[P@@](=O)([O-])O)c1OC ZINC000103221271 175288820 /nfs/dbraw/zinc/28/88/20/175288820.db2.gz PZPWBGMCUWMVOI-VIFPVBQESA-N 0 2 247.187 0.839 10 0 BCAELN COc1cccc([C@@H]([NH3+])[P@](=O)([O-])O)c1OC ZINC000103221271 175288822 /nfs/dbraw/zinc/28/88/22/175288822.db2.gz PZPWBGMCUWMVOI-VIFPVBQESA-N 0 2 247.187 0.839 10 0 BCAELN C[C@H](Cn1cc[nH+]c1)NC(=O)N[C@@H](C)C(=O)[O-] ZINC000049239013 176804322 /nfs/dbraw/zinc/80/43/22/176804322.db2.gz PYNDQETZUUFNKZ-SFYZADRCSA-N 0 2 240.263 0.044 10 0 BCAELN C[C@H](c1ccccc1F)N1C(=O)NC(=O)C1=O ZINC000049531843 177041462 /nfs/dbraw/zinc/04/14/62/177041462.db2.gz QHBAYQGNDWVELU-ZCFIWIBFSA-N 0 2 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CCNC(=O)C[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000383034986 397996992 /nfs/dbraw/zinc/99/69/92/397996992.db2.gz JPZLAYBIYRWDOT-SSDOTTSWSA-N 0 2 214.265 0.060 10 0 BCAELN CN1C[C@H](CNc2[nH+]cccc2C(=O)[O-])CC1=O ZINC000662886744 409965898 /nfs/dbraw/zinc/96/58/98/409965898.db2.gz MEESJHAQIZSYCV-QMMMGPOBSA-N 0 2 249.270 0.670 10 0 BCAELN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1ncccn1 ZINC000070618130 411431502 /nfs/dbraw/zinc/43/15/02/411431502.db2.gz WKLHROLIPWTNCM-LLVKDONJSA-N 0 2 221.260 0.916 10 0 BCAELN C[C@]1(C(=O)[O-])CCC[N@H+]1Cc1ncccn1 ZINC000070618130 411431503 /nfs/dbraw/zinc/43/15/03/411431503.db2.gz WKLHROLIPWTNCM-LLVKDONJSA-N 0 2 221.260 0.916 10 0 BCAELN C[N@H+](CC[C@](C)([NH3+])C(=O)[O-])C[C@@H]1CC[NH+](C)C1 ZINC000071190945 173111347 /nfs/dbraw/zinc/11/13/47/173111347.db2.gz NOLDLRLYVOOXEG-PWSUYJOCSA-N 0 2 243.351 0.062 10 0 BCAELN C[N@@H+](CC[C@](C)([NH3+])C(=O)[O-])C[C@@H]1CC[NH+](C)C1 ZINC000071190945 173111350 /nfs/dbraw/zinc/11/13/50/173111350.db2.gz NOLDLRLYVOOXEG-PWSUYJOCSA-N 0 2 243.351 0.062 10 0 BCAELN COc1cccc2[nH+]cc(CC(=O)[O-])n21 ZINC000082931675 175307517 /nfs/dbraw/zinc/30/75/17/175307517.db2.gz RLJVXLSOYMLDNT-UHFFFAOYSA-N 0 2 206.201 0.970 10 0 BCAELN C[C@@H](c1ccccc1F)N1C(=O)NC(=O)C1=O ZINC000049531842 176024562 /nfs/dbraw/zinc/02/45/62/176024562.db2.gz QHBAYQGNDWVELU-LURJTMIESA-N 0 2 236.202 0.965 10 0 BCAELN NC1=C(O)C(=O)c2c(O)ccc(O)c2C1=O ZINC000381102630 490396144 /nfs/dbraw/zinc/39/61/44/490396144.db2.gz YCCYUHGGTQAHMC-UHFFFAOYSA-N 0 2 221.168 0.205 10 0 BCAELN O=C([O-])c1ccc[nH+]c1N1CC[C@H](CCO)C1 ZINC000123478615 583976429 /nfs/dbraw/zinc/97/64/29/583976429.db2.gz XSRLSUYXJJBDDN-SECBINFHSA-N 0 2 236.271 0.989 10 0 BCAELN Cc1nn2c(nc(=O)cc2CC(C)C)[nH]1 ZINC000129039597 584907497 /nfs/dbraw/zinc/90/74/97/584907497.db2.gz USJKZQBZHQVIDJ-UHFFFAOYSA-N 0 2 206.249 0.925 10 0 BCAELN Nc1n[nH]c(S(=O)(=O)C2CCCC2)n1 ZINC000085343332 644441466 /nfs/dbraw/zinc/44/14/66/644441466.db2.gz SCCVXTRYVQRGIT-UHFFFAOYSA-N 0 2 216.266 0.103 10 0 BCAELN Nc1n[nH]c(S(=O)(=O)C2CCCCC2)n1 ZINC000085343335 644441883 /nfs/dbraw/zinc/44/18/83/644441883.db2.gz IZHIGJCSAUKWLZ-UHFFFAOYSA-N 0 2 230.293 0.493 10 0 BCAELN C=C/C=C/CC[N@H+]1Cc2nncn2C[C@H]1C(=O)[O-] ZINC000713724596 712470193 /nfs/dbraw/zinc/47/01/93/712470193.db2.gz CJPXJMIRXSMZIK-FSIBCCDJSA-N 0 2 248.286 0.679 10 0 BCAELN C=C/C=C/CC[N@@H+]1Cc2nncn2C[C@H]1C(=O)[O-] ZINC000713724596 712470194 /nfs/dbraw/zinc/47/01/94/712470194.db2.gz CJPXJMIRXSMZIK-FSIBCCDJSA-N 0 2 248.286 0.679 10 0 BCAELN Cc1cc(C(=O)N2CCC[C@@H]2c2nn[nH]n2)[nH]n1 ZINC000716653633 712568953 /nfs/dbraw/zinc/56/89/53/712568953.db2.gz APFZYPPMZCSLON-MRVPVSSYSA-N 0 2 247.262 0.209 10 0 BCAELN Cc1cc(C(=O)N2CCC[C@@H]2c2nn[nH]n2)n[nH]1 ZINC000716653633 712568954 /nfs/dbraw/zinc/56/89/54/712568954.db2.gz APFZYPPMZCSLON-MRVPVSSYSA-N 0 2 247.262 0.209 10 0 BCAELN C[C@@H]1C[N@H+](CC(F)(F)C(=O)[O-])C[C@H]1O ZINC000685956114 538902274 /nfs/dbraw/zinc/90/22/74/538902274.db2.gz MXCALRGSFIPCGH-PHDIDXHHSA-N 0 2 209.192 0.019 10 0 BCAELN C[C@@H]1C[N@@H+](CC(F)(F)C(=O)[O-])C[C@H]1O ZINC000685956114 538902276 /nfs/dbraw/zinc/90/22/76/538902276.db2.gz MXCALRGSFIPCGH-PHDIDXHHSA-N 0 2 209.192 0.019 10 0 BCAELN CC[N@H+](C[C@H](C)O)CC(F)(F)C(=O)[O-] ZINC000685957413 538904505 /nfs/dbraw/zinc/90/45/05/538904505.db2.gz QZNZBHKSSWMYSD-LURJTMIESA-N 0 2 211.208 0.409 10 0 BCAELN CC[N@@H+](C[C@H](C)O)CC(F)(F)C(=O)[O-] ZINC000685957413 538904506 /nfs/dbraw/zinc/90/45/06/538904506.db2.gz QZNZBHKSSWMYSD-LURJTMIESA-N 0 2 211.208 0.409 10 0 BCAELN C[C@@H](C[NH2+]CC(F)(F)C(=O)[O-])[S@@](C)=O ZINC000685957568 538904824 /nfs/dbraw/zinc/90/48/24/538904824.db2.gz VHASZXWIZZIOID-OVZGEXIGSA-N 0 2 229.248 0.063 10 0 BCAELN CO[C@H]1CC[C@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685958236 538905671 /nfs/dbraw/zinc/90/56/71/538905671.db2.gz UYAJKHWYHDTTFW-RITPCOANSA-N 0 2 209.192 0.473 10 0 BCAELN Cc1cn[nH]c1NS(=O)(=O)C1CC1 ZINC000157207846 344001220 /nfs/dbraw/zinc/00/12/20/344001220.db2.gz AKSKMHGZZZANFJ-UHFFFAOYSA-N 0 2 201.251 0.622 10 0 BCAELN Cn1cc[nH+]c1[C@@H]1[C@H](C(=O)[O-])CCC(=O)N1C ZINC000385206650 539012969 /nfs/dbraw/zinc/01/29/69/539012969.db2.gz OZDQYGCNRNGBJK-APPZFPTMSA-N 0 2 237.259 0.414 10 0 BCAELN CC(C)(C)OC(=O)C[NH2+]CCCC(=O)[O-] ZINC000080898270 342929983 /nfs/dbraw/zinc/92/99/83/342929983.db2.gz JELISUHKJFFCGF-UHFFFAOYSA-N 0 2 217.265 0.783 10 0 BCAELN CCOC(=O)[C@H](N)C(=O)c1cccc(F)c1 ZINC000575434365 398327803 /nfs/dbraw/zinc/32/78/03/398327803.db2.gz RPCPGNIBCFNERS-SECBINFHSA-N 0 2 225.219 0.899 10 0 BCAELN CCOC(=O)C(N)=C(O)c1cccc(F)c1 ZINC000575434365 398327806 /nfs/dbraw/zinc/32/78/06/398327806.db2.gz RPCPGNIBCFNERS-SECBINFHSA-N 0 2 225.219 0.899 10 0 BCAELN C[C@@H]1NC(=O)CC[C@H]1Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000392854964 398335653 /nfs/dbraw/zinc/33/56/53/398335653.db2.gz AQRHPWJLGVQCJO-IONNQARKSA-N 0 2 249.270 0.859 10 0 BCAELN O=C(C[S@](=O)CCO)c1ccccc1 ZINC000526882354 343260620 /nfs/dbraw/zinc/26/06/20/343260620.db2.gz JDZHJJSMWXDIFT-CQSZACIVSA-N 0 2 212.270 0.610 10 0 BCAELN O=[S@@](C=C(O)c1ccccc1)CCO ZINC000526882354 343260621 /nfs/dbraw/zinc/26/06/21/343260621.db2.gz JDZHJJSMWXDIFT-CQSZACIVSA-N 0 2 212.270 0.610 10 0 BCAELN NC(=O)CC[C@H]([NH2+]c1ccc(O)cc1)C(=O)[O-] ZINC000015261255 343265558 /nfs/dbraw/zinc/26/55/58/343265558.db2.gz SKLQABVRGGRTIT-VIFPVBQESA-N 0 2 238.243 0.523 10 0 endogenous,in-man BCAELN O=C1NC(=O)N(CC=C(Cl)Cl)C1=O ZINC000407318917 343876940 /nfs/dbraw/zinc/87/69/40/343876940.db2.gz VDDGJHSWWSVGPB-UHFFFAOYSA-N 0 2 223.015 0.384 10 0 BCAELN COc1cc(F)c(F)c(S(N)(=O)=O)c1F ZINC000396113358 344605765 /nfs/dbraw/zinc/60/57/65/344605765.db2.gz CRPPSNPFGSOHOP-UHFFFAOYSA-N 0 2 241.190 0.760 10 0 BCAELN O=C([O-])[C@]1([NH+]2CCOCC2)CCCSC1 ZINC000061575590 344973620 /nfs/dbraw/zinc/97/36/20/344973620.db2.gz FRPFMTPDGLPHLS-JTQLQIEISA-N 0 2 231.317 0.669 10 0 BCAELN CC(C)Cc1nsc(N[C@@H]2C[C@H]2CO)n1 ZINC000378809003 345593686 /nfs/dbraw/zinc/59/36/86/345593686.db2.gz YTXBFTCFWVIHKK-JGVFFNPUSA-N 0 2 227.333 0.951 10 0 BCAELN C[C@H]1C[NH+](C[C@H]2CC[N@@H+](C)C2)CCC1=O ZINC000251785702 362918621 /nfs/dbraw/zinc/91/86/21/362918621.db2.gz NECNCRLVFAYQFW-QWRGUYRKSA-N 0 2 210.321 0.849 10 0 BCAELN Cc1[nH+]c([C@H]2N[C@H](C(=O)[O-])CS2)n(C)c1C ZINC000083236228 180057226 /nfs/dbraw/zinc/05/72/26/180057226.db2.gz BOEIJTRUJYRGPQ-CBAPKCEASA-N 0 2 241.316 0.825 10 0 BCAELN Cc1ncc(C[N@H+](C)CC(=O)[O-])s1 ZINC000062336983 180137023 /nfs/dbraw/zinc/13/70/23/180137023.db2.gz PWAWLLLJNNXLPI-UHFFFAOYSA-N 0 2 200.263 0.968 10 0 BCAELN Cc1ncc(C[N@@H+](C)CC(=O)[O-])s1 ZINC000062336983 180137026 /nfs/dbraw/zinc/13/70/26/180137026.db2.gz PWAWLLLJNNXLPI-UHFFFAOYSA-N 0 2 200.263 0.968 10 0 BCAELN Cc1nccc(C[NH2+][C@@H](C)c2nnn[n-]2)n1 ZINC000054790881 180190810 /nfs/dbraw/zinc/19/08/10/180190810.db2.gz GIPRSSAEGWKUAT-LURJTMIESA-N 0 2 219.252 0.149 10 0 BCAELN O=C([O-])N1CCO[C@H](n2cc[nH+]c2)CC1 ZINC000616664020 351216838 /nfs/dbraw/zinc/21/68/38/351216838.db2.gz LNLUYUJJYODADL-QMMMGPOBSA-N 0 2 211.221 0.782 10 0 BCAELN C[S@@](=O)Nc1cccc(C(=O)[O-])[nH+]1 ZINC000307258258 351798337 /nfs/dbraw/zinc/79/83/37/351798337.db2.gz COGVQUXNNHHWAW-CYBMUJFWSA-N 0 2 200.219 0.485 10 0 BCAELN O=c1[nH]nc(S[C@@H]2COC(=O)O2)[nH]1 ZINC000307494321 352624994 /nfs/dbraw/zinc/62/49/94/352624994.db2.gz IQHJNHIVNFMJTK-UWTATZPHSA-N 0 2 203.179 0.095 10 0 BCAELN CC[C@@H]1[NH2+][C@H](C)[C@H](C(=O)[O-])S(=O)(=O)[C@@H]1C ZINC000675076039 538510650 /nfs/dbraw/zinc/51/06/50/538510650.db2.gz SLXPOQDLYRXKGD-OOJXKGFFSA-N 0 2 235.305 0.013 10 0 BCAELN Cc1ccc(-c2nc(N)[nH]c(=O)n2)s1 ZINC000137403602 538873239 /nfs/dbraw/zinc/87/32/39/538873239.db2.gz GEMRPLBXFKBHQS-UHFFFAOYSA-N 0 2 208.246 0.784 10 0 BCAELN CC[C@@H](C(=O)OC)C(=O)c1cnccn1 ZINC000043502686 358377164 /nfs/dbraw/zinc/37/71/64/358377164.db2.gz UNVKAQAUOSTQET-SSDOTTSWSA-N 0 2 208.217 0.859 10 0 BCAELN O=C1NC(=O)c2ncc(Br)cc21 ZINC000237971573 360206416 /nfs/dbraw/zinc/20/64/16/360206416.db2.gz CRRYBXDFDNQVLE-UHFFFAOYSA-N 0 2 227.017 0.728 10 0 BCAELN CCN(CC)C(=O)C[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC000382924390 367568960 /nfs/dbraw/zinc/56/89/60/367568960.db2.gz DAIODQMQNHDSAS-VIFPVBQESA-N 0 2 242.319 0.792 10 0 BCAELN CCN(CC)C(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC000382924390 367568962 /nfs/dbraw/zinc/56/89/62/367568962.db2.gz DAIODQMQNHDSAS-VIFPVBQESA-N 0 2 242.319 0.792 10 0 BCAELN O=C([O-])Cc1n[nH]c(C[NH+]2CCCC2)n1 ZINC000039281190 372930617 /nfs/dbraw/zinc/93/06/17/372930617.db2.gz ABAFCYFYQOLSOM-UHFFFAOYSA-N 0 2 210.237 0.028 10 0 BCAELN CC(C)(c1n[nH]c(=O)o1)S(C)(=O)=O ZINC000070041722 374113627 /nfs/dbraw/zinc/11/36/27/374113627.db2.gz RKNZWWFXQLIWGT-UHFFFAOYSA-N 0 2 206.223 0.055 10 0 BCAELN CC(C)(C1N=NC(=O)O1)S(C)(=O)=O ZINC000070041722 374113629 /nfs/dbraw/zinc/11/36/29/374113629.db2.gz RKNZWWFXQLIWGT-UHFFFAOYSA-N 0 2 206.223 0.055 10 0 BCAELN CN(CC[NH+](C)C)Cc1cc[nH+]c(N)c1 ZINC000075769054 384336167 /nfs/dbraw/zinc/33/61/67/384336167.db2.gz HACVLGQEROCQGH-UHFFFAOYSA-N 0 2 208.309 0.657 10 0 BCAELN CC(C)c1noc(N[C@@H]2CCN(C)C2=O)n1 ZINC000301356449 384874025 /nfs/dbraw/zinc/87/40/25/384874025.db2.gz KWOJPKBHTPADDF-SSDOTTSWSA-N 0 2 224.264 0.836 10 0 BCAELN CCOC(=O)[C@@H](N)C(=O)c1ccncc1 ZINC000575434300 387057736 /nfs/dbraw/zinc/05/77/36/387057736.db2.gz LRPXIYJRLXIHQF-QMMMGPOBSA-N 0 2 208.217 0.155 10 0 BCAELN CCOC(=O)C(N)=C(O)c1ccncc1 ZINC000575434300 387057741 /nfs/dbraw/zinc/05/77/41/387057741.db2.gz LRPXIYJRLXIHQF-QMMMGPOBSA-N 0 2 208.217 0.155 10 0 BCAELN CCOC(=O)C(N)=C(O)c1ccccn1 ZINC000575434335 387058188 /nfs/dbraw/zinc/05/81/88/387058188.db2.gz OENADFZTHWUZGC-MRVPVSSYSA-N 0 2 208.217 0.155 10 0 BCAELN CCOc1cc(O)c(C(N)=O)cc1C#N ZINC000575647153 387880869 /nfs/dbraw/zinc/88/08/69/387880869.db2.gz YGYWTFVFKJOYAG-UHFFFAOYSA-N 0 2 206.201 0.761 10 0 BCAELN C[C@@H](C(=O)[O-])[N@H+](CC(=O)NC1CC1)C1CC1 ZINC000261596192 135235823 /nfs/dbraw/zinc/23/58/23/135235823.db2.gz YPFFSAZXMSLJHM-ZETCQYMHSA-N 0 2 226.276 0.203 10 0 BCAELN C[C@@H](C(=O)[O-])[N@@H+](CC(=O)NC1CC1)C1CC1 ZINC000261596192 135235824 /nfs/dbraw/zinc/23/58/24/135235824.db2.gz YPFFSAZXMSLJHM-ZETCQYMHSA-N 0 2 226.276 0.203 10 0 BCAELN C[C@@H]1C[C@H](O)CN(c2cccc(C(=O)[O-])[nH+]2)C1 ZINC000263403621 135351774 /nfs/dbraw/zinc/35/17/74/135351774.db2.gz JWIIGVFAMBIBQA-BDAKNGLRSA-N 0 2 236.271 0.987 10 0 BCAELN COC(=O)C=C([O-])c1ccc(N(C)C)[nH+]c1 ZINC000075090068 411220383 /nfs/dbraw/zinc/22/03/83/411220383.db2.gz KXSGTFFJZONPNF-UHFFFAOYSA-N 0 2 222.244 0.893 10 0 BCAELN CC1=NN(c2nc(C)cc(=O)[nH]2)C(=O)C1 ZINC000013137011 168135069 /nfs/dbraw/zinc/13/50/69/168135069.db2.gz CHJMXPBIQYHLES-UHFFFAOYSA-N 0 2 206.205 0.191 10 0 BCAELN C[C@H]1NC(=O)CC[C@H]1[NH2+]Cc1c[nH+]c2n1CCC2 ZINC000657458675 411517075 /nfs/dbraw/zinc/51/70/75/411517075.db2.gz NNSYXKGHDSWIKJ-MWLCHTKSSA-N 0 2 248.330 0.586 10 0 BCAELN CCOC(=O)c1cc(=O)c2n[nH]cc2[nH]1 ZINC000059442062 170291173 /nfs/dbraw/zinc/29/11/73/170291173.db2.gz WRMXLMILPBMIEB-UHFFFAOYSA-N 0 2 207.189 0.428 10 0 BCAELN CCOC(=O)c1nnc(-c2ccncc2)[nH]c1=O ZINC000071613015 170309439 /nfs/dbraw/zinc/30/94/39/170309439.db2.gz HQSWHGGYGNNQCH-UHFFFAOYSA-N 0 2 246.226 0.816 10 0 BCAELN O=C1NC(=S)C(=CNc2nnc[nH]2)S1 ZINC000618255290 411676220 /nfs/dbraw/zinc/67/62/20/411676220.db2.gz VKCZVOCFWCDWSY-IWQZZHSRSA-N 0 2 227.274 0.842 10 0 BCAELN Nc1ccc([C@H]2COCCN2C(=O)[O-])c[nH+]1 ZINC000616638711 411960379 /nfs/dbraw/zinc/96/03/79/411960379.db2.gz DYALNJLVKKCVBR-MRVPVSSYSA-N 0 2 223.232 0.715 10 0 BCAELN CN(C)C(=O)COc1ccc[nH+]c1C(=O)[O-] ZINC000042393908 172372638 /nfs/dbraw/zinc/37/26/38/172372638.db2.gz LZTXFKNUJOLRRE-UHFFFAOYSA-N 0 2 224.216 0.247 10 0 BCAELN C[N@H+](CC[C@@](C)([NH3+])C(=O)[O-])C[C@@H]1CC[NH+](C)C1 ZINC000071190944 173111695 /nfs/dbraw/zinc/11/16/95/173111695.db2.gz NOLDLRLYVOOXEG-ZYHUDNBSSA-N 0 2 243.351 0.062 10 0 BCAELN C[N@@H+](CC[C@@](C)([NH3+])C(=O)[O-])C[C@@H]1CC[NH+](C)C1 ZINC000071190944 173111696 /nfs/dbraw/zinc/11/16/96/173111696.db2.gz NOLDLRLYVOOXEG-ZYHUDNBSSA-N 0 2 243.351 0.062 10 0 BCAELN CNC(=O)[C@@H](C)Oc1ccc[nH+]c1C(=O)[O-] ZINC000042394220 173296028 /nfs/dbraw/zinc/29/60/28/173296028.db2.gz DKYWXYUVQVLENQ-ZCFIWIBFSA-N 0 2 224.216 0.293 10 0 BCAELN CNC(=O)[C@@H]1CCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000042396979 173299074 /nfs/dbraw/zinc/29/90/74/173299074.db2.gz VALBFOJYVYXIPR-JTQLQIEISA-N 0 2 249.270 0.495 10 0 BCAELN C[NH+](C)C[C@@H]1C[N@H+]([C@@H]2CCCC[C@H]2O)CCO1 ZINC000245593249 487701799 /nfs/dbraw/zinc/70/17/99/487701799.db2.gz GVPOXUNSOPIDBE-JHJVBQTASA-N 0 2 242.363 0.552 10 0 BCAELN O=c1[nH]c(-c2nc[nH]n2)ncc1Br ZINC000085449393 643751385 /nfs/dbraw/zinc/75/13/85/643751385.db2.gz SLMHVDIPBIHYHA-UHFFFAOYSA-N 0 2 242.036 0.730 10 0 BCAELN Cc1[nH+]c2ccccn2c1C[C@@H](O)C(=O)[O-] ZINC000757178678 582552921 /nfs/dbraw/zinc/55/29/21/582552921.db2.gz CZUKKKCRTTYCTC-SECBINFHSA-N 0 2 220.228 0.631 10 0 BCAELN C[N@H+](CC(F)(F)C(=O)[O-])C(C)(C)CO ZINC000685957734 537944333 /nfs/dbraw/zinc/94/43/33/537944333.db2.gz ZNUILWIHQSSQTH-UHFFFAOYSA-N 0 2 211.208 0.409 10 0 BCAELN 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/nfs/dbraw/zinc/98/98/18/397989818.db2.gz OGUQVEFXMRIBLF-RXLGXGPVSA-N 0 2 219.668 0.914 10 0 BCAELN CC(C)(C(=O)[O-])C(=O)N1CCn2cc[nH+]c2C1 ZINC000215128807 409881994 /nfs/dbraw/zinc/88/19/94/409881994.db2.gz FNPQZDBYLDBETK-UHFFFAOYSA-N 0 2 237.259 0.336 10 0 BCAELN C[C@@H]1C[C@H](O)CN(c2[nH+]cccc2C(=O)[O-])C1 ZINC000401663409 411276760 /nfs/dbraw/zinc/27/67/60/411276760.db2.gz QPQVVDBUDUZDSK-BDAKNGLRSA-N 0 2 236.271 0.987 10 0 BCAELN Cc1[nH]n(CC[NH+](C)C)c(=O)c1CCC(=O)[O-] ZINC000054433482 168133993 /nfs/dbraw/zinc/13/39/93/168133993.db2.gz XNIFKPMLWQYGBC-VIFPVBQESA-N 0 2 241.291 0.247 10 0 BCAELN CCOC(=O)[C@H]1CCCN1CCNC(C)=O ZINC000050064673 170281233 /nfs/dbraw/zinc/28/12/33/170281233.db2.gz CUJDRORVIKISAH-SNVBAGLBSA-N 0 2 228.292 0.150 10 0 BCAELN CCOC(=O)c1c(O)nc2cc(C)ccn2c1=O ZINC000226821756 170288825 /nfs/dbraw/zinc/28/88/25/170288825.db2.gz VGJSMTORYSZHSV-UHFFFAOYSA-N 0 2 248.238 0.885 10 0 BCAELN CCOC(=O)c1c(O)nc2ccc(C)cn2c1=O ZINC000226822480 170289048 /nfs/dbraw/zinc/28/90/48/170289048.db2.gz WNSKOHCGPHJCLS-UHFFFAOYSA-N 0 2 248.238 0.885 10 0 BCAELN CC[C@H](C)NC(=O)[C@@H](C)[N@H+](CC(=O)[O-])C1CC1 ZINC000037597977 171331508 /nfs/dbraw/zinc/33/15/08/171331508.db2.gz LSKKIAFQNWBKLA-DTWKUNHWSA-N 0 2 242.319 0.839 10 0 BCAELN CC[C@H](C)NC(=O)[C@@H](C)[N@@H+](CC(=O)[O-])C1CC1 ZINC000037597977 171331510 /nfs/dbraw/zinc/33/15/10/171331510.db2.gz LSKKIAFQNWBKLA-DTWKUNHWSA-N 0 2 242.319 0.839 10 0 BCAELN CN1C[C@H](CNc2cccc(C(=O)[O-])[nH+]2)CC1=O ZINC000662886129 412336367 /nfs/dbraw/zinc/33/63/67/412336367.db2.gz BNNKROIFJSPLLK-QMMMGPOBSA-N 0 2 249.270 0.670 10 0 BCAELN CCc1nnc(NS(=O)(=O)N(C)C)s1 ZINC000039891627 172059997 /nfs/dbraw/zinc/05/99/97/172059997.db2.gz QPBINXXALZEWHI-UHFFFAOYSA-N 0 2 236.322 0.319 10 0 BCAELN CNC(=O)[C@H](C)Oc1ccc[nH+]c1C(=O)[O-] ZINC000042394216 173304505 /nfs/dbraw/zinc/30/45/05/173304505.db2.gz DKYWXYUVQVLENQ-LURJTMIESA-N 0 2 224.216 0.293 10 0 BCAELN COc1ccc(-c2n[nH]c(=O)[nH]2)cc1N ZINC000082532540 175038028 /nfs/dbraw/zinc/03/80/28/175038028.db2.gz HOTWTJKOLLNCIP-UHFFFAOYSA-N 0 2 206.205 0.356 10 0 BCAELN C[C@@H]1C[NH2+][C@H](c2ccc(C(=O)[O-])cc2)C(=O)N1 ZINC000536960079 323973024 /nfs/dbraw/zinc/97/30/24/323973024.db2.gz NBHJINSKEOWMNR-GMSGAONNSA-N 0 2 234.255 0.534 10 0 BCAELN O=C([O-])c1ccc[nH+]c1N1CC[C@@H](CCO)C1 ZINC000123478863 583976386 /nfs/dbraw/zinc/97/63/86/583976386.db2.gz XSRLSUYXJJBDDN-VIFPVBQESA-N 0 2 236.271 0.989 10 0 BCAELN C[S@@](=O)c1nc(Br)n[nH]1 ZINC000227149935 398136127 /nfs/dbraw/zinc/13/61/27/398136127.db2.gz IGZVOBREYRIZLJ-SECBINFHSA-N 0 2 210.056 0.305 10 0 BCAELN C[C@H](O)CC[N@H+](C)CC(F)(F)C(=O)[O-] ZINC000685957658 538904722 /nfs/dbraw/zinc/90/47/22/538904722.db2.gz XBNSVGSDXVWNBC-LURJTMIESA-N 0 2 211.208 0.409 10 0 BCAELN C[C@H](O)CC[N@@H+](C)CC(F)(F)C(=O)[O-] ZINC000685957658 538904723 /nfs/dbraw/zinc/90/47/23/538904723.db2.gz XBNSVGSDXVWNBC-LURJTMIESA-N 0 2 211.208 0.409 10 0 BCAELN C[C@@H](O)CC[N@H+](C)CC(F)(F)C(=O)[O-] ZINC000685957659 538904970 /nfs/dbraw/zinc/90/49/70/538904970.db2.gz XBNSVGSDXVWNBC-ZCFIWIBFSA-N 0 2 211.208 0.409 10 0 BCAELN C[C@@H](O)CC[N@@H+](C)CC(F)(F)C(=O)[O-] ZINC000685957659 538904972 /nfs/dbraw/zinc/90/49/72/538904972.db2.gz XBNSVGSDXVWNBC-ZCFIWIBFSA-N 0 2 211.208 0.409 10 0 BCAELN Cc1cc2[nH+]c(CC(=O)[O-])cn2c(C)n1 ZINC000001566019 178302771 /nfs/dbraw/zinc/30/27/71/178302771.db2.gz WYTWIBQENARQSQ-UHFFFAOYSA-N 0 2 205.217 0.973 10 0 BCAELN CCC(CC)NC(=O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000042321629 168376970 /nfs/dbraw/zinc/37/69/70/168376970.db2.gz FWOHJDMYUFOWJS-UHFFFAOYSA-N 0 2 242.319 0.840 10 0 BCAELN CCC(CC)NC(=O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000042321629 168376972 /nfs/dbraw/zinc/37/69/72/168376972.db2.gz FWOHJDMYUFOWJS-UHFFFAOYSA-N 0 2 242.319 0.840 10 0 BCAELN C[C@@H](Nc1ccc(C(=O)[O-])c[nH+]1)C(N)=O ZINC000035796298 342760666 /nfs/dbraw/zinc/76/06/66/342760666.db2.gz ASOUJWURQSPQKJ-RXMQYKEDSA-N 0 2 209.205 0.066 10 0 BCAELN O=S(=O)(Nc1cc[nH]n1)c1cc[nH]c1 ZINC000042414711 361999102 /nfs/dbraw/zinc/99/91/02/361999102.db2.gz LQDWKOYLROFOPM-UHFFFAOYSA-N 0 2 212.234 0.539 10 0 BCAELN CCCSc1nc(O)c(N)c(=O)[nH]1 ZINC000143815675 343127662 /nfs/dbraw/zinc/12/76/62/343127662.db2.gz SDELXXNSXQVIOO-UHFFFAOYSA-N 0 2 201.251 0.972 10 0 BCAELN CSC[C@H](C)n1c(O)cc(=O)[nH]c1=O ZINC000128413748 346997809 /nfs/dbraw/zinc/99/78/09/346997809.db2.gz MCBAEJHJZSWWIS-YFKPBYRVSA-N 0 2 216.262 0.166 10 0 BCAELN C[N@@H+]1CCSC[C@@H]1c1noc(=NN)[n-]1 ZINC000234333878 343941433 /nfs/dbraw/zinc/94/14/33/343941433.db2.gz CQOWUELJRUBWGQ-RXMQYKEDSA-N 0 2 215.282 0.075 10 0 BCAELN C[N@H+]1CCSC[C@@H]1c1noc(=NN)[n-]1 ZINC000234333878 343941436 /nfs/dbraw/zinc/94/14/36/343941436.db2.gz CQOWUELJRUBWGQ-RXMQYKEDSA-N 0 2 215.282 0.075 10 0 BCAELN C[N@@H+]1CCSC[C@H]1c1nc(=O)o[n-]1 ZINC000234363999 343954189 /nfs/dbraw/zinc/95/41/89/343954189.db2.gz HSYMXZLJCKPPGM-YFKPBYRVSA-N 0 2 201.251 0.083 10 0 BCAELN C[N@H+]1CCSC[C@H]1c1nc(=O)o[n-]1 ZINC000234363999 343954192 /nfs/dbraw/zinc/95/41/92/343954192.db2.gz HSYMXZLJCKPPGM-YFKPBYRVSA-N 0 2 201.251 0.083 10 0 BCAELN O=c1nc2c(Br)cccn2c(=O)[nH]1 ZINC000165878306 344170678 /nfs/dbraw/zinc/17/06/78/344170678.db2.gz GVMFKRWLULNBIR-UHFFFAOYSA-N 0 2 242.032 0.145 10 0 BCAELN COC1CC2(C1)[NH2+][C@@H](C(=O)[O-])CCS2 ZINC000234680209 344189118 /nfs/dbraw/zinc/18/91/18/344189118.db2.gz UHMGIHGJZGTTGT-KDIYEYIXSA-N 0 2 217.290 0.671 10 0 BCAELN COC(=O)c1cc(O)cc(C#N)c1C=O ZINC000396137081 344613733 /nfs/dbraw/zinc/61/37/33/344613733.db2.gz MYIOVBJQJNAIRM-UHFFFAOYSA-N 0 2 205.169 0.863 10 0 BCAELN NS(=O)(=O)c1c(F)ccc(F)c1[N+](=O)[O-] ZINC000396117585 344607136 /nfs/dbraw/zinc/60/71/36/344607136.db2.gz XTGWFZCGCVLDAS-UHFFFAOYSA-N 0 2 238.171 0.520 10 0 BCAELN COC(=O)Cc1c(O)ccc(C=O)c1C#N ZINC000396165451 344636021 /nfs/dbraw/zinc/63/60/21/344636021.db2.gz VOCIGJBORKLWEU-UHFFFAOYSA-N 0 2 219.196 0.792 10 0 BCAELN CC(C)(C)[C@@H](O)C[N@@H+]1CCOC[C@@H]1C(=O)[O-] ZINC000076027958 344788645 /nfs/dbraw/zinc/78/86/45/344788645.db2.gz KUGGTLLGSWHTSW-BDAKNGLRSA-N 0 2 231.292 0.179 10 0 BCAELN CC(C)(C)[C@@H](O)C[N@H+]1CCOC[C@@H]1C(=O)[O-] ZINC000076027958 344788648 /nfs/dbraw/zinc/78/86/48/344788648.db2.gz KUGGTLLGSWHTSW-BDAKNGLRSA-N 0 2 231.292 0.179 10 0 BCAELN Cc1cn[nH]c1NS(=O)(=O)C(C)C ZINC000157208150 345248724 /nfs/dbraw/zinc/24/87/24/345248724.db2.gz ARNVTPOCCRPDMA-UHFFFAOYSA-N 0 2 203.267 0.868 10 0 BCAELN NS(=O)(=O)c1nc(C(F)(F)F)ns1 ZINC000228801206 345399200 /nfs/dbraw/zinc/39/92/00/345399200.db2.gz VRIPGTXGHDKVRR-UHFFFAOYSA-N 0 2 233.196 0.204 10 0 BCAELN CCOC(=O)c1cnc(NS(C)(=O)=O)nc1 ZINC000220274365 345861314 /nfs/dbraw/zinc/86/13/14/345861314.db2.gz HTMBKQUDCSIXNK-UHFFFAOYSA-N 0 2 245.260 0.025 10 0 BCAELN Nc1cnc(-n2cc[nH+]c2)cc1C(=O)[O-] ZINC000236360231 346229751 /nfs/dbraw/zinc/22/97/51/346229751.db2.gz OCLMMNPQEGAKJY-UHFFFAOYSA-N 0 2 204.189 0.548 10 0 BCAELN C[C@@H](C(=O)c1cc[nH]c1)S(C)(=O)=O ZINC000167649726 346298396 /nfs/dbraw/zinc/29/83/96/346298396.db2.gz FQSCJSMGLMDBFC-LURJTMIESA-N 0 2 201.247 0.631 10 0 BCAELN COc1ccnc(-c2c(C)[nH]n(C)c2=O)n1 ZINC000675055015 537982167 /nfs/dbraw/zinc/98/21/67/537982167.db2.gz XPZGUYPHWXWLDY-UHFFFAOYSA-N 0 2 220.232 0.900 10 0 BCAELN Cc1[nH+]c([C@H]2N[C@@H](C(=O)[O-])CS2)n(C)c1C ZINC000083236230 180056930 /nfs/dbraw/zinc/05/69/30/180056930.db2.gz BOEIJTRUJYRGPQ-APPZFPTMSA-N 0 2 241.316 0.825 10 0 BCAELN Cc1[nH+]ccc2[nH]c(=O)c(C(=O)[O-])cc12 ZINC000020444422 180209213 /nfs/dbraw/zinc/20/92/13/180209213.db2.gz VBANRUZMQQWQDH-UHFFFAOYSA-N 0 2 204.185 0.930 10 0 BCAELN O=C([O-])c1cc(=O)[nH]c(C[NH+]2CCC2)n1 ZINC000306682055 350838959 /nfs/dbraw/zinc/83/89/59/350838959.db2.gz PXOVUEHJTXZEKI-UHFFFAOYSA-N 0 2 209.205 0.086 10 0 BCAELN CO[C@]1(c2n[nH]c(=S)o2)CCOC1 ZINC000306773321 351013668 /nfs/dbraw/zinc/01/36/68/351013668.db2.gz AFLNNWVNNZEFKU-SSDOTTSWSA-N 0 2 202.235 0.620 10 0 BCAELN O=C([O-])N1CC[NH2+][C@H](c2ccncn2)C1 ZINC000616632571 351112856 /nfs/dbraw/zinc/11/28/56/351112856.db2.gz RDMYOWHGXQZYRL-QMMMGPOBSA-N 0 2 208.221 0.101 10 0 BCAELN O=c1[nH]nc([C@@H]2CCCCS2(=O)=O)o1 ZINC000167976660 351143174 /nfs/dbraw/zinc/14/31/74/351143174.db2.gz RUMQNMNPACZEKI-YFKPBYRVSA-N 0 2 218.234 0.003 10 0 BCAELN O=C([O-])N1CCOCC[C@H]1c1c[nH+]c[nH]1 ZINC000616656330 351202268 /nfs/dbraw/zinc/20/22/68/351202268.db2.gz FUKOIZILQGQSOH-QMMMGPOBSA-N 0 2 211.221 0.851 10 0 BCAELN O=C([O-])N1CCOCC[C@H]1c1c[nH]c[nH+]1 ZINC000616656330 351202271 /nfs/dbraw/zinc/20/22/71/351202271.db2.gz FUKOIZILQGQSOH-QMMMGPOBSA-N 0 2 211.221 0.851 10 0 BCAELN O=C([O-])N1CCO[C@@H](n2cc[nH+]c2)CC1 ZINC000616662908 351214189 /nfs/dbraw/zinc/21/41/89/351214189.db2.gz LNLUYUJJYODADL-MRVPVSSYSA-N 0 2 211.221 0.782 10 0 BCAELN O=C([O-])N1CCO[C@H](c2c[nH]c[nH+]2)CC1 ZINC000616663411 351215550 /nfs/dbraw/zinc/21/55/50/351215550.db2.gz HNHNNAPOFLPQIH-QMMMGPOBSA-N 0 2 211.221 0.851 10 0 BCAELN O=C([O-])N1CCO[C@H](c2c[nH+]c[nH]2)CC1 ZINC000616663411 351215554 /nfs/dbraw/zinc/21/55/54/351215554.db2.gz HNHNNAPOFLPQIH-QMMMGPOBSA-N 0 2 211.221 0.851 10 0 BCAELN O=C([O-])N1CCO[C@H](c2[nH]cc[nH+]2)CC1 ZINC000616664670 351220753 /nfs/dbraw/zinc/22/07/53/351220753.db2.gz RSJXBJSESUGHBP-ZETCQYMHSA-N 0 2 211.221 0.851 10 0 BCAELN O=c1[nH]c(Cl)nc2c1S(=O)(=O)CC2 ZINC000307012326 351420045 /nfs/dbraw/zinc/42/00/45/351420045.db2.gz MBLPHZGKNPGOQF-UHFFFAOYSA-N 0 2 220.637 0.165 10 0 BCAELN C[S@@](=O)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000307209585 351609439 /nfs/dbraw/zinc/60/94/39/351609439.db2.gz KKEARXLUAQFYNW-CYBMUJFWSA-N 0 2 200.219 0.485 10 0 BCAELN C[S@@](=O)Nc1cc[nH+]cc1C(=O)[O-] ZINC000307280809 351845236 /nfs/dbraw/zinc/84/52/36/351845236.db2.gz ZTROSKTYNSLZRH-CYBMUJFWSA-N 0 2 200.219 0.485 10 0 BCAELN O=[S@](Cc1nn[nH]n1)c1ccc(F)cc1 ZINC000307713978 353107513 /nfs/dbraw/zinc/10/75/13/353107513.db2.gz CXECECIOJAWSPE-OAHLLOKOSA-N 0 2 226.236 0.647 10 0 BCAELN CC(C)(Nc1cccc(C(=O)[O-])[nH+]1)C(N)=O ZINC000051067398 188155242 /nfs/dbraw/zinc/15/52/42/188155242.db2.gz ZAJKKRXBLURIQX-UHFFFAOYSA-N 0 2 223.232 0.456 10 0 BCAELN Cc1cc(C[NH2+]C2CC[NH+](CCO)CC2)on1 ZINC000398949910 353375935 /nfs/dbraw/zinc/37/59/35/353375935.db2.gz CYRQIPFVSYPPDT-UHFFFAOYSA-N 0 2 239.319 0.529 10 0 BCAELN COC(=O)C[N@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC000308877966 353587052 /nfs/dbraw/zinc/58/70/52/353587052.db2.gz SSVURSSRZJSSBR-LURJTMIESA-N 0 2 201.222 0.097 10 0 BCAELN COC(=O)C[N@@H+]([C@@H](C)C(=O)[O-])C1CC1 ZINC000308877966 353587054 /nfs/dbraw/zinc/58/70/54/353587054.db2.gz SSVURSSRZJSSBR-LURJTMIESA-N 0 2 201.222 0.097 10 0 BCAELN NC(=O)C[N@@H+]1CCc2ccc(C(=O)[O-])cc2C1 ZINC000082791391 181233033 /nfs/dbraw/zinc/23/30/33/181233033.db2.gz SURHYSJODYLIJT-UHFFFAOYSA-N 0 2 234.255 0.228 10 0 BCAELN NC(=O)C[N@H+]1CCc2ccc(C(=O)[O-])cc2C1 ZINC000082791391 181233037 /nfs/dbraw/zinc/23/30/37/181233037.db2.gz SURHYSJODYLIJT-UHFFFAOYSA-N 0 2 234.255 0.228 10 0 BCAELN C[N@@H+]1CCO[C@@H](c2nccc(C(=O)[O-])n2)C1 ZINC000085801888 538546737 /nfs/dbraw/zinc/54/67/37/538546737.db2.gz SFLLHQLEISFXIV-MRVPVSSYSA-N 0 2 223.232 0.178 10 0 BCAELN C[N@H+]1CCO[C@@H](c2nccc(C(=O)[O-])n2)C1 ZINC000085801888 538546742 /nfs/dbraw/zinc/54/67/42/538546742.db2.gz SFLLHQLEISFXIV-MRVPVSSYSA-N 0 2 223.232 0.178 10 0 BCAELN NC(=O)c1cc2c([nH+]c1NCCC(=O)[O-])CCC2 ZINC000043404783 181292078 /nfs/dbraw/zinc/29/20/78/181292078.db2.gz XVQKLOHXLDXATI-UHFFFAOYSA-N 0 2 249.270 0.556 10 0 BCAELN C[NH+](C)CC(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000171401521 134258039 /nfs/dbraw/zinc/25/80/39/134258039.db2.gz KRPPEVOCLVWLNX-NSHDSACASA-N 0 2 225.336 0.245 10 0 BCAELN CC(F)(F)CCN1C(=O)NC(=O)C1=O ZINC000306148289 358758807 /nfs/dbraw/zinc/75/88/07/358758807.db2.gz AQULXDAAHVZRSG-UHFFFAOYSA-N 0 2 206.148 0.110 10 0 BCAELN O=C(NCc1cn[nH]n1)C(F)(F)Cl ZINC000306461388 360071196 /nfs/dbraw/zinc/07/11/96/360071196.db2.gz GGIUOJFKHCVPNE-UHFFFAOYSA-N 0 2 210.571 0.253 10 0 BCAELN Cc1c(O)[nH]c(=O)n(CCCF)c1=O ZINC000306532917 360392237 /nfs/dbraw/zinc/39/22/37/360392237.db2.gz GZAUDXCTKXZBLA-YFKPBYRVSA-N 0 2 202.185 0.061 10 0 BCAELN Cc1c(O)n(CCCF)c(=O)[nH]c1=O ZINC000306532917 360392239 /nfs/dbraw/zinc/39/22/39/360392239.db2.gz GZAUDXCTKXZBLA-YFKPBYRVSA-N 0 2 202.185 0.061 10 0 BCAELN [NH3+][C@@H](O)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000238618003 361166824 /nfs/dbraw/zinc/16/68/24/361166824.db2.gz BHKVQYRMSKQLOT-MRVPVSSYSA-N 0 2 216.624 0.685 10 0 BCAELN O=C([O-])c1cn2cc(-c3nc[nH]n3)ccc2[nH+]1 ZINC000116964031 370857880 /nfs/dbraw/zinc/85/78/80/370857880.db2.gz FQQPXBZHECFYLB-UHFFFAOYSA-N 0 2 229.199 0.818 10 0 BCAELN NC(=O)c1ccc2[nH+]c(C(=O)[O-])cn2c1 ZINC000113584806 368896604 /nfs/dbraw/zinc/89/66/04/368896604.db2.gz SITNULOSHLJWKM-UHFFFAOYSA-N 0 2 205.173 0.131 10 0 BCAELN C[C@@H](NC(=O)c1c(O)cc(F)cc1F)C(N)=O ZINC000066042497 370548507 /nfs/dbraw/zinc/54/85/07/370548507.db2.gz KHAQJMYVDBKNBT-SCSAIBSYSA-N 0 2 244.197 0.274 10 0 BCAELN CC(C)Cc1[nH]n(C)c2ncnc(=O)c1-2 ZINC000142362529 373212980 /nfs/dbraw/zinc/21/29/80/373212980.db2.gz HWBGPEXYTGDBSS-UHFFFAOYSA-N 0 2 206.249 0.807 10 0 BCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccc[nH]1 ZINC000020214180 182288011 /nfs/dbraw/zinc/28/80/11/182288011.db2.gz UVQXIFIDATYOKI-VIFPVBQESA-N 0 2 248.242 0.164 10 0 BCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccc[nH]1 ZINC000020214180 182288013 /nfs/dbraw/zinc/28/80/13/182288013.db2.gz UVQXIFIDATYOKI-VIFPVBQESA-N 0 2 248.242 0.164 10 0 BCAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccco1 ZINC000021966128 182324991 /nfs/dbraw/zinc/32/49/91/182324991.db2.gz WWZNFMWTEPEWJK-MRVPVSSYSA-N 0 2 249.226 0.428 10 0 BCAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccco1 ZINC000021966128 182324993 /nfs/dbraw/zinc/32/49/93/182324993.db2.gz WWZNFMWTEPEWJK-MRVPVSSYSA-N 0 2 249.226 0.428 10 0 BCAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccc[nH]1 ZINC000020214176 182325336 /nfs/dbraw/zinc/32/53/36/182325336.db2.gz UVQXIFIDATYOKI-SECBINFHSA-N 0 2 248.242 0.164 10 0 BCAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccc[nH]1 ZINC000020214176 182325337 /nfs/dbraw/zinc/32/53/37/182325337.db2.gz UVQXIFIDATYOKI-SECBINFHSA-N 0 2 248.242 0.164 10 0 BCAELN 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PYWMJAKTIJSXMR-UHFFFAOYSA-N 0 2 204.255 0.263 10 0 BCAELN O=C(NC1COC1)C(F)(F)C(F)(F)F ZINC000236149233 346198169 /nfs/dbraw/zinc/19/81/69/346198169.db2.gz XIXOEPJVSBBMSM-UHFFFAOYSA-N 0 2 219.109 0.699 10 0 BCAELN C[C@H](C(=O)c1cc[nH]c1)S(C)(=O)=O ZINC000167649836 346713708 /nfs/dbraw/zinc/71/37/08/346713708.db2.gz FQSCJSMGLMDBFC-ZCFIWIBFSA-N 0 2 201.247 0.631 10 0 BCAELN Cc1nnc2n1C[C@H](C(=O)[O-])[N@@H+](CC1CC1)C2 ZINC000616583342 349307841 /nfs/dbraw/zinc/30/78/41/349307841.db2.gz ZGLMXWHIZZZOQI-SECBINFHSA-N 0 2 236.275 0.265 10 0 BCAELN Cc1nnc2n1C[C@H](C(=O)[O-])[N@H+](CC1CC1)C2 ZINC000616583342 349307844 /nfs/dbraw/zinc/30/78/44/349307844.db2.gz ZGLMXWHIZZZOQI-SECBINFHSA-N 0 2 236.275 0.265 10 0 BCAELN O=[S@](Cc1nn[nH]n1)c1ccccc1F ZINC000306809001 351062035 /nfs/dbraw/zinc/06/20/35/351062035.db2.gz QSNHRBFOUNHKNZ-OAHLLOKOSA-N 0 2 226.236 0.647 10 0 BCAELN O=C([O-])N1CC[NH2+][C@H](c2ccccc2CO)C1 ZINC000616631620 351106261 /nfs/dbraw/zinc/10/62/61/351106261.db2.gz DHZNQVFQCXNYNZ-NSHDSACASA-N 0 2 236.271 0.803 10 0 BCAELN Nc1ncccc1[C@H]1CN(C(=O)[O-])CC[NH2+]1 ZINC000616632844 351113333 /nfs/dbraw/zinc/11/33/33/351113333.db2.gz BXVXTFZLLHZFRN-MRVPVSSYSA-N 0 2 222.248 0.288 10 0 BCAELN NC(=O)c1ccc([C@H]2CN(C(=O)[O-])CC[NH2+]2)cc1 ZINC000616633386 351115442 /nfs/dbraw/zinc/11/54/42/351115442.db2.gz SYTCSDKXUYMNCV-SNVBAGLBSA-N 0 2 249.270 0.410 10 0 BCAELN O=C([O-])N1CC[NH2+][C@@H](c2ccncc2)C1 ZINC000616633427 351115548 /nfs/dbraw/zinc/11/55/48/351115548.db2.gz WGNCWUHLQUXWPD-SECBINFHSA-N 0 2 207.233 0.706 10 0 BCAELN O=C([O-])N1CCCO[C@H](c2[nH]cc[nH+]2)C1 ZINC000616651502 351182556 /nfs/dbraw/zinc/18/25/56/351182556.db2.gz MUDCCSADGDPRMJ-ZETCQYMHSA-N 0 2 211.221 0.851 10 0 BCAELN O=C([O-])N1CCCO[C@H](n2cc[nH+]c2)C1 ZINC000616652705 351185776 /nfs/dbraw/zinc/18/57/76/351185776.db2.gz VKNMKDIPUWNHOA-QMMMGPOBSA-N 0 2 211.221 0.782 10 0 BCAELN O=C([O-])N1CCCO[C@@H](n2cc[nH+]c2)C1 ZINC000616653150 351186935 /nfs/dbraw/zinc/18/69/35/351186935.db2.gz VKNMKDIPUWNHOA-MRVPVSSYSA-N 0 2 211.221 0.782 10 0 BCAELN O=C([O-])[C@@H]1CS[C@@H](c2ccns2)[NH2+]1 ZINC000404483583 351479410 /nfs/dbraw/zinc/47/94/10/351479410.db2.gz HSFPMFYNJVZNPS-NJGYIYPDSA-N 0 2 216.287 0.931 10 0 BCAELN CONC(=O)c1c[nH]cc(Cl)c1=O ZINC000307723738 353112119 /nfs/dbraw/zinc/11/21/19/353112119.db2.gz WBJNZZQWSKICIS-UHFFFAOYSA-N 0 2 202.597 0.732 10 0 BCAELN O=C([O-])c1ncccc1C[NH+]1CCOCC1 ZINC000062750066 188185871 /nfs/dbraw/zinc/18/58/71/188185871.db2.gz ONKIYUYMFSGBPQ-UHFFFAOYSA-N 0 2 222.244 0.612 10 0 BCAELN C/C(=C/Cl)C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000308451761 355644946 /nfs/dbraw/zinc/64/49/46/355644946.db2.gz OGUQVEFXMRIBLF-RBMBQVQZSA-N 0 2 219.668 0.914 10 0 BCAELN C/C(=C/Cl)C[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000308451761 355644948 /nfs/dbraw/zinc/64/49/48/355644948.db2.gz OGUQVEFXMRIBLF-RBMBQVQZSA-N 0 2 219.668 0.914 10 0 BCAELN CCC[C@@H]1[NH2+]C[C@H](C(=O)[O-])S(=O)(=O)[C@@H]1CC ZINC000675074573 538507395 /nfs/dbraw/zinc/50/73/95/538507395.db2.gz FWGGNXRMRLFQHY-DJLDLDEBSA-N 0 2 249.332 0.405 10 0 BCAELN CC[C@@H]1[NH2+]C(C)(C)[C@H](C(=O)[O-])S(=O)(=O)[C@@H]1C ZINC000675075713 538509900 /nfs/dbraw/zinc/50/99/00/538509900.db2.gz PWXLVSVBUYRBKG-CSMHCCOUSA-N 0 2 249.332 0.403 10 0 BCAELN O=Cc1cc(-n2cc(C(=O)[O-])cn2)cc[nH+]1 ZINC000675069378 538498290 /nfs/dbraw/zinc/49/82/90/538498290.db2.gz WUDBZJKBDWMZJC-UHFFFAOYSA-N 0 2 217.184 0.778 10 0 BCAELN Nc1nc(CCC(F)(F)F)[nH]c(=O)n1 ZINC000137405439 538874551 /nfs/dbraw/zinc/87/45/51/538874551.db2.gz OWMOWDWAJDDVLA-UHFFFAOYSA-N 0 2 208.143 0.242 10 0 BCAELN Cc1ccsc1-c1nc(N)[nH]c(=O)n1 ZINC000137403850 538874624 /nfs/dbraw/zinc/87/46/24/538874624.db2.gz HKSUUXAUZISMGQ-UHFFFAOYSA-N 0 2 208.246 0.784 10 0 BCAELN C[C@H](c1cn[nH]c1)n1c[nH+]c(C(=O)[O-])c1 ZINC000300721553 360415596 /nfs/dbraw/zinc/41/55/96/360415596.db2.gz CUEYZBKVQMRLGE-ZCFIWIBFSA-N 0 2 206.205 0.914 10 0 BCAELN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1ncno1 ZINC000070618248 361645270 /nfs/dbraw/zinc/64/52/70/361645270.db2.gz ANFMBWNAYPHMJU-SECBINFHSA-N 0 2 211.221 0.509 10 0 BCAELN C[C@]1(C(=O)[O-])CCC[N@H+]1Cc1ncno1 ZINC000070618248 361645274 /nfs/dbraw/zinc/64/52/74/361645274.db2.gz ANFMBWNAYPHMJU-SECBINFHSA-N 0 2 211.221 0.509 10 0 BCAELN C[N@@H+]1CCSC[C@@H]1c1nccc(C(=O)[O-])n1 ZINC000234332256 541507981 /nfs/dbraw/zinc/50/79/81/541507981.db2.gz RLFWDQFTESXJBX-MRVPVSSYSA-N 0 2 239.300 0.895 10 0 BCAELN C[N@H+]1CCSC[C@@H]1c1nccc(C(=O)[O-])n1 ZINC000234332256 541507985 /nfs/dbraw/zinc/50/79/85/541507985.db2.gz RLFWDQFTESXJBX-MRVPVSSYSA-N 0 2 239.300 0.895 10 0 BCAELN O=C([O-])C1(NC(=O)c2ccc3[nH+]ccn3c2)CC1 ZINC000181875074 182087943 /nfs/dbraw/zinc/08/79/43/182087943.db2.gz MXFVZJBILLENEF-UHFFFAOYSA-N 0 2 245.238 0.681 10 0 BCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1ccoc1 ZINC000022143833 182287376 /nfs/dbraw/zinc/28/73/76/182287376.db2.gz AKZCTJUKMFDJTG-VIFPVBQESA-N 0 2 249.226 0.428 10 0 BCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1ccoc1 ZINC000022143833 182287377 /nfs/dbraw/zinc/28/73/77/182287377.db2.gz AKZCTJUKMFDJTG-VIFPVBQESA-N 0 2 249.226 0.428 10 0 BCAELN CCOC(=O)c1cc(C(=O)OCC)[nH]n1 ZINC000004558307 170192288 /nfs/dbraw/zinc/19/22/88/170192288.db2.gz LRETWHRBJJLHLM-UHFFFAOYSA-N 0 2 212.205 0.313 10 0 BCAELN CCCCc1nn2c(nc(=O)cc2N)[nH]1 ZINC000036138804 169027849 /nfs/dbraw/zinc/02/78/49/169027849.db2.gz FNPOBBSAGKYTON-UHFFFAOYSA-N 0 2 207.237 0.755 10 0 BCAELN Cc1nnc(NCc2ccco2)c(=O)[nH]1 ZINC000035682790 384091317 /nfs/dbraw/zinc/09/13/17/384091317.db2.gz SALUFXRLFMKWKF-UHFFFAOYSA-N 0 2 206.205 0.678 10 0 BCAELN O=C([O-])C1C[NH+](Cc2nccnc2Cl)C1 ZINC000095078101 384355422 /nfs/dbraw/zinc/35/54/22/384355422.db2.gz VZTJSOWUVVTNJY-UHFFFAOYSA-N 0 2 227.651 0.646 10 0 BCAELN O=C([O-])[C@@H]1CCCC[N@@H+]1Cc1cnccn1 ZINC000095077955 384356125 /nfs/dbraw/zinc/35/61/25/384356125.db2.gz PUCJXUWXXYAUNW-JTQLQIEISA-N 0 2 221.260 0.916 10 0 BCAELN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1cnccn1 ZINC000095077955 384356129 /nfs/dbraw/zinc/35/61/29/384356129.db2.gz PUCJXUWXXYAUNW-JTQLQIEISA-N 0 2 221.260 0.916 10 0 BCAELN O=C([O-])C1C[NH+](CC(=O)c2cccs2)C1 ZINC000095078058 384356220 /nfs/dbraw/zinc/35/62/20/384356220.db2.gz GSQHUQMUECLTJY-UHFFFAOYSA-N 0 2 225.269 0.947 10 0 BCAELN O=C1CC(c2nc3ccccc3[nH]2)=NN1 ZINC000100174119 384622259 /nfs/dbraw/zinc/62/22/59/384622259.db2.gz YUIQDDLRJWOUOE-UHFFFAOYSA-N 0 2 200.201 0.787 10 0 BCAELN O=c1cc(-c2nc3ccccc3[nH]2)[nH][nH]1 ZINC000100174119 384622269 /nfs/dbraw/zinc/62/22/69/384622269.db2.gz YUIQDDLRJWOUOE-UHFFFAOYSA-N 0 2 200.201 0.787 10 0 BCAELN O=C([O-])c1nc(C[N@H+]2CC[C@@H](O)C2)cs1 ZINC000061710767 384670132 /nfs/dbraw/zinc/67/01/32/384670132.db2.gz SENTXFFDOWFZLY-SSDOTTSWSA-N 0 2 228.273 0.408 10 0 BCAELN O=C([O-])c1nc(C[N@@H+]2CC[C@@H](O)C2)cs1 ZINC000061710767 384670134 /nfs/dbraw/zinc/67/01/34/384670134.db2.gz SENTXFFDOWFZLY-SSDOTTSWSA-N 0 2 228.273 0.408 10 0 BCAELN O=C([O-])C1(C(=O)N2CCn3cc[nH+]c3C2)CC1 ZINC000062329241 384756487 /nfs/dbraw/zinc/75/64/87/384756487.db2.gz FGONKKYUSAZMRH-UHFFFAOYSA-N 0 2 235.243 0.090 10 0 BCAELN CC(C)c1noc(N[C@H]2CCN(C)C2=O)n1 ZINC000301356451 384873090 /nfs/dbraw/zinc/87/30/90/384873090.db2.gz KWOJPKBHTPADDF-ZETCQYMHSA-N 0 2 224.264 0.836 10 0 BCAELN CC(C)(C)[C@H](O)C[N@@H+]1CCOC[C@H]1C(=O)[O-] ZINC000257596724 384925963 /nfs/dbraw/zinc/92/59/63/384925963.db2.gz KUGGTLLGSWHTSW-DTWKUNHWSA-N 0 2 231.292 0.179 10 0 BCAELN CC(C)(C)[C@H](O)C[N@H+]1CCOC[C@H]1C(=O)[O-] ZINC000257596724 384925967 /nfs/dbraw/zinc/92/59/67/384925967.db2.gz KUGGTLLGSWHTSW-DTWKUNHWSA-N 0 2 231.292 0.179 10 0 BCAELN COC(=O)c1cc(OC)cc(C(=O)[O-])[nH+]1 ZINC000033358827 385224613 /nfs/dbraw/zinc/22/46/13/385224613.db2.gz SZZUSFUVKKLOIZ-UHFFFAOYSA-N 0 2 211.173 0.575 10 0 BCAELN C[C@@H]1CC[C@@]2(CS1)OC(=O)NC2=O ZINC000575578909 387046313 /nfs/dbraw/zinc/04/63/13/387046313.db2.gz FWLIOJAUIPHTDS-XRGYYRRGSA-N 0 2 201.247 0.907 10 0 BCAELN C[S@@](=O)Cc1[nH][nH]c(=O)c1Br ZINC000575601305 387361349 /nfs/dbraw/zinc/36/13/49/387361349.db2.gz YFFUTFFJJFUESI-LLVKDONJSA-N 0 2 239.094 0.756 10 0 BCAELN CSc1c(O)c(S(N)(=O)=O)ccc1F ZINC000575702839 387399358 /nfs/dbraw/zinc/39/93/58/387399358.db2.gz HRLYNLVPHXAQFA-UHFFFAOYSA-N 0 2 237.277 0.901 10 0 BCAELN COc1cc(O)c(S(N)(=O)=O)c(F)c1 ZINC000575705705 387410626 /nfs/dbraw/zinc/41/06/26/387410626.db2.gz LGAFLIZXGVNLFT-UHFFFAOYSA-N 0 2 221.209 0.187 10 0 BCAELN Cc1c(O)[nH]c(=O)n(CCCF)c1=O ZINC000306314726 387963214 /nfs/dbraw/zinc/96/32/14/387963214.db2.gz PVMNPRGQQNLXHQ-UHFFFAOYSA-N 0 2 202.185 0.323 10 0 BCAELN C[C@@H](O)[C@@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000306860665 388387787 /nfs/dbraw/zinc/38/77/87/388387787.db2.gz DVBLRHOOOZLUOS-RNFRBKRXSA-N 0 2 210.233 0.961 10 0 BCAELN NC(=O)[C@@H]1CCCCN1c1ccc(C(=O)[O-])c[nH+]1 ZINC000042406749 132351566 /nfs/dbraw/zinc/35/15/66/132351566.db2.gz CRVXBMJYMYJBKY-VIFPVBQESA-N 0 2 249.270 0.624 10 0 BCAELN Nc1cc([C@H]2COCCN(C(=O)[O-])C2)cc[nH+]1 ZINC000616657970 411280724 /nfs/dbraw/zinc/28/07/24/411280724.db2.gz GPVVFUSLZQLZNK-SECBINFHSA-N 0 2 237.259 0.758 10 0 BCAELN CCOC(=O)c1c(O)nc2c(C)cccn2c1=O ZINC000226822113 170289016 /nfs/dbraw/zinc/28/90/16/170289016.db2.gz BEZKWTAAHZWCMD-UHFFFAOYSA-N 0 2 248.238 0.885 10 0 BCAELN CCOC(=O)c1cnn2c1[nH]c(=O)c(C)c2O ZINC000071474669 170304043 /nfs/dbraw/zinc/30/40/43/170304043.db2.gz GHYSNPQEYCRBFW-UHFFFAOYSA-N 0 2 237.215 0.626 10 0 BCAELN CC[C@H](C)NC(=O)[C@H](C)[N@H+](CC(=O)[O-])C1CC1 ZINC000037597979 171333414 /nfs/dbraw/zinc/33/34/14/171333414.db2.gz LSKKIAFQNWBKLA-IUCAKERBSA-N 0 2 242.319 0.839 10 0 BCAELN CC[C@H](C)NC(=O)[C@H](C)[N@@H+](CC(=O)[O-])C1CC1 ZINC000037597979 171333417 /nfs/dbraw/zinc/33/34/17/171333417.db2.gz LSKKIAFQNWBKLA-IUCAKERBSA-N 0 2 242.319 0.839 10 0 BCAELN CN1CC[NH+](Cc2ncccc2C(=O)[O-])CC1 ZINC000062182923 173091463 /nfs/dbraw/zinc/09/14/63/173091463.db2.gz FCKGVVPVXVHFGO-UHFFFAOYSA-N 0 2 235.287 0.527 10 0 BCAELN COCC[N@H+](CC(=O)[O-])Cc1ccco1 ZINC000032012781 174286037 /nfs/dbraw/zinc/28/60/37/174286037.db2.gz DRLMSLLDULLGFP-UHFFFAOYSA-N 0 2 213.233 0.813 10 0 BCAELN COCC[N@@H+](CC(=O)[O-])Cc1ccco1 ZINC000032012781 174286039 /nfs/dbraw/zinc/28/60/39/174286039.db2.gz DRLMSLLDULLGFP-UHFFFAOYSA-N 0 2 213.233 0.813 10 0 BCAELN COc1ccc(N)cc1Cn1[nH]c(=O)ccc1=O ZINC000036722256 175138404 /nfs/dbraw/zinc/13/84/04/175138404.db2.gz VEMPRPUWBDLNFM-UHFFFAOYSA-N 0 2 247.254 0.588 10 0 BCAELN Cn1c(=[NH2+])[n-]nc1SC[C@@H](O)C(C)(C)C ZINC000379807121 488150588 /nfs/dbraw/zinc/15/05/88/488150588.db2.gz MUGGADLTDMULAE-ZCFIWIBFSA-N 0 2 230.337 0.727 10 0 BCAELN O=c1cc(O)n(C[C@@H]2CCCO2)c(=S)[nH]1 ZINC000095096529 527483939 /nfs/dbraw/zinc/48/39/39/527483939.db2.gz CFNNHDIZXLMIFZ-LURJTMIESA-N 0 2 228.273 0.790 10 0 BCAELN CCO[C@@H]1CC[N@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000701838864 582920890 /nfs/dbraw/zinc/92/08/90/582920890.db2.gz HFCQLGNQPJBHEB-MRVPVSSYSA-N 0 2 240.259 0.984 10 0 BCAELN CCO[C@@H]1CC[N@@H+](Cc2nc(C(=O)[O-])co2)C1 ZINC000701838864 582920895 /nfs/dbraw/zinc/92/08/95/582920895.db2.gz HFCQLGNQPJBHEB-MRVPVSSYSA-N 0 2 240.259 0.984 10 0 BCAELN Cc1cc(C(=O)N2CCC[C@H]2c2nn[nH]n2)[nH]n1 ZINC000716653634 712569010 /nfs/dbraw/zinc/56/90/10/712569010.db2.gz APFZYPPMZCSLON-QMMMGPOBSA-N 0 2 247.262 0.209 10 0 BCAELN Cc1cc(C(=O)N2CCC[C@H]2c2nn[nH]n2)n[nH]1 ZINC000716653634 712569011 /nfs/dbraw/zinc/56/90/11/712569011.db2.gz APFZYPPMZCSLON-QMMMGPOBSA-N 0 2 247.262 0.209 10 0 BCAELN C[NH+](C)Cc1[n-]nnc1C(=O)OC(C)(C)C ZINC000685953939 538898622 /nfs/dbraw/zinc/89/86/22/538898622.db2.gz QVBNKMCRZQCMHB-UHFFFAOYSA-N 0 2 226.280 0.822 10 0 BCAELN O=C([O-])C(F)(F)C[NH2+][C@@]12C[C@@H]1COC2 ZINC000685955324 538900601 /nfs/dbraw/zinc/90/06/01/538900601.db2.gz CJYGRCIRPFVHMJ-IYSWYEEDSA-N 0 2 207.176 0.085 10 0 BCAELN C[C@H]1C[C@H]([NH2+]CC(F)(F)C(=O)[O-])CO1 ZINC000685956206 538902386 /nfs/dbraw/zinc/90/23/86/538902386.db2.gz AKQKPOCQZSCRRG-WDSKDSINSA-N 0 2 209.192 0.473 10 0 BCAELN C[C@@H]1COC[C@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957286 538904301 /nfs/dbraw/zinc/90/43/01/538904301.db2.gz PQMDDIPUAHBNFR-PHDIDXHHSA-N 0 2 209.192 0.331 10 0 BCAELN C[C@H](C[NH2+]CC(F)(F)C(=O)[O-])[S@](C)=O ZINC000685957617 538904763 /nfs/dbraw/zinc/90/47/63/538904763.db2.gz VHASZXWIZZIOID-YYNRFHATSA-N 0 2 229.248 0.063 10 0 BCAELN CO[C@@H](C)C[N@H+](C)CC(F)(F)C(=O)[O-] ZINC000685957744 538904774 /nfs/dbraw/zinc/90/47/74/538904774.db2.gz ZUOYIBGVCOQDDF-LURJTMIESA-N 0 2 211.208 0.673 10 0 BCAELN CO[C@@H](C)C[N@@H+](C)CC(F)(F)C(=O)[O-] ZINC000685957744 538904776 /nfs/dbraw/zinc/90/47/76/538904776.db2.gz ZUOYIBGVCOQDDF-LURJTMIESA-N 0 2 211.208 0.673 10 0 BCAELN CCc1cc(=O)nc2[nH]c(C3CC3)nn21 ZINC000229926545 538949305 /nfs/dbraw/zinc/94/93/05/538949305.db2.gz OMFKRWMATIFTRP-UHFFFAOYSA-N 0 2 204.233 0.857 10 0 BCAELN COc1ccc(Cc2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000000986691 342695247 /nfs/dbraw/zinc/69/52/47/342695247.db2.gz XIBNTQQDXLZKPP-UHFFFAOYSA-N 0 2 248.238 0.220 10 0 BCAELN C[C@H]1NC(=O)CC[C@@H]1Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000392854958 398335735 /nfs/dbraw/zinc/33/57/35/398335735.db2.gz AQRHPWJLGVQCJO-APPZFPTMSA-N 0 2 249.270 0.859 10 0 BCAELN CNc1cc(C(=O)[O-])nc2c1CC[N@H+](C)C2 ZINC000584881701 343082846 /nfs/dbraw/zinc/08/28/46/343082846.db2.gz NABDFADPMWIAEP-UHFFFAOYSA-N 0 2 221.260 0.809 10 0 BCAELN CNc1cc(C(=O)[O-])nc2c1CC[N@@H+](C)C2 ZINC000584881701 343082849 /nfs/dbraw/zinc/08/28/49/343082849.db2.gz NABDFADPMWIAEP-UHFFFAOYSA-N 0 2 221.260 0.809 10 0 BCAELN O=C([O-])c1cnc(N2CCn3cc[nH+]c3C2)nc1 ZINC000126471951 343170140 /nfs/dbraw/zinc/17/01/40/343170140.db2.gz LCRFFVXNIHMGRW-UHFFFAOYSA-N 0 2 245.242 0.392 10 0 BCAELN NS(=O)(=O)c1cc(Cl)ccc1O ZINC000039600034 343390933 /nfs/dbraw/zinc/39/09/33/343390933.db2.gz PKJFFXNIQFWAIP-UHFFFAOYSA-N 0 2 207.638 0.693 10 0 BCAELN CSC[C@@H](C)n1c(O)cc(=O)[nH]c1=O ZINC000128413966 346997963 /nfs/dbraw/zinc/99/79/63/346997963.db2.gz MCBAEJHJZSWWIS-RXMQYKEDSA-N 0 2 216.262 0.166 10 0 BCAELN NNc1ncc(-c2cccc(O)c2)nn1 ZINC000216290730 344143525 /nfs/dbraw/zinc/14/35/25/344143525.db2.gz NSTGMSYAPPZNTF-UHFFFAOYSA-N 0 2 203.205 0.530 10 0 BCAELN NN=c1nnc(-c2cccc(O)c2)c[nH]1 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246.266 0.853 10 0 BCAELN CCc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000156844223 385288774 /nfs/dbraw/zinc/28/87/74/385288774.db2.gz IBBFMDZJIQBPTI-UHFFFAOYSA-N 0 2 246.266 0.853 10 0 BCAELN C[C@H]1CC[C@@]2(CS1)OC(=O)NC2=O ZINC000575578905 387047238 /nfs/dbraw/zinc/04/72/38/387047238.db2.gz FWLIOJAUIPHTDS-XNCJUZBTSA-N 0 2 201.247 0.907 10 0 BCAELN COC(=O)c1cc(N)c([N+](=O)[O-])c(O)c1 ZINC000575639488 387835465 /nfs/dbraw/zinc/83/54/65/387835465.db2.gz IXRIHROLFNOSAS-UHFFFAOYSA-N 0 2 212.161 0.669 10 0 BCAELN C[C@H](NC(=O)c1c(O)cc(F)cc1F)C(N)=O ZINC000195289238 388467244 /nfs/dbraw/zinc/46/72/44/388467244.db2.gz KHAQJMYVDBKNBT-BYPYZUCNSA-N 0 2 244.197 0.274 10 0 BCAELN COC(=O)[C@@H](N)C(=O)c1ccc(F)cc1 ZINC000066055062 388548535 /nfs/dbraw/zinc/54/85/35/388548535.db2.gz KFETXDMQNDGZQA-QMMMGPOBSA-N 0 2 211.192 0.509 10 0 BCAELN COC(=O)C(N)=C(O)c1ccc(F)cc1 ZINC000066055062 388548537 /nfs/dbraw/zinc/54/85/37/388548537.db2.gz KFETXDMQNDGZQA-QMMMGPOBSA-N 0 2 211.192 0.509 10 0 BCAELN 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BCAELN C[C@@]1(C(=O)[O-])CCC[N@H+]1Cc1ncccn1 ZINC000070618131 411431909 /nfs/dbraw/zinc/43/19/09/411431909.db2.gz WKLHROLIPWTNCM-NSHDSACASA-N 0 2 221.260 0.916 10 0 BCAELN CC[NH2+][C@@](C)(CN(C)CC[NH+](C)C)C(=O)OC ZINC000104193536 170155265 /nfs/dbraw/zinc/15/52/65/170155265.db2.gz VUUAMMAEFKHJPD-LBPRGKRZSA-N 0 2 245.367 0.021 10 0 BCAELN CCOC(=O)C(N)=C(O)c1cccs1 ZINC000140644539 170252629 /nfs/dbraw/zinc/25/26/29/170252629.db2.gz FNSUOHJQBCUZBY-ZETCQYMHSA-N 0 2 213.258 0.821 10 0 BCAELN CC1=NN(c2ccc(N)nc2)C(=O)[C@@H]1C ZINC000584880246 411891306 /nfs/dbraw/zinc/89/13/06/411891306.db2.gz IUPUNBKMLILTKQ-ZCFIWIBFSA-N 0 2 204.233 1.022 10 0 BCAELN Nc1ccc([C@@H]2CN(C(=O)[O-])CC[NH2+]2)cn1 ZINC000616631943 411960838 /nfs/dbraw/zinc/96/08/38/411960838.db2.gz JPXYAGASFKYUFR-QMMMGPOBSA-N 0 2 222.248 0.288 10 0 BCAELN CC[C@H](C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000022221084 171253614 /nfs/dbraw/zinc/25/36/14/171253614.db2.gz QGCIMTABCOHBSF-IONNQARKSA-N 0 2 239.275 0.568 10 0 BCAELN CC[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000022221084 171253615 /nfs/dbraw/zinc/25/36/15/171253615.db2.gz QGCIMTABCOHBSF-IONNQARKSA-N 0 2 239.275 0.568 10 0 BCAELN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCn2cc[nH+]c2C1 ZINC000062254755 171369783 /nfs/dbraw/zinc/36/97/83/171369783.db2.gz CTVWTCINZUDBMM-GXSJLCMTSA-N 0 2 236.319 0.599 10 0 BCAELN Nc1ccc(S(=O)(=O)Nc2ncco2)cc1 ZINC000039121794 412303410 /nfs/dbraw/zinc/30/34/10/412303410.db2.gz RYKARZOAAYTVAL-UHFFFAOYSA-N 0 2 239.256 1.058 10 0 BCAELN CCn1cc[nH+]c1Cn1cc(C(=O)[O-])cn1 ZINC000054743729 172225304 /nfs/dbraw/zinc/22/53/04/172225304.db2.gz CRQGHQHTZRIICE-UHFFFAOYSA-N 0 2 220.232 0.846 10 0 BCAELN CNC(=O)C[N@@H+]1CCc2c(cccc2C(=O)[O-])C1 ZINC000082791360 173274766 /nfs/dbraw/zinc/27/47/66/173274766.db2.gz FEQYYSYWLURZDN-UHFFFAOYSA-N 0 2 248.282 0.489 10 0 BCAELN CNC(=O)C[N@H+]1CCc2c(cccc2C(=O)[O-])C1 ZINC000082791360 173274767 /nfs/dbraw/zinc/27/47/67/173274767.db2.gz FEQYYSYWLURZDN-UHFFFAOYSA-N 0 2 248.282 0.489 10 0 BCAELN CNC(=O)[C@H](C)Nc1[nH+]cccc1C(=O)[O-] ZINC000042350029 173304335 /nfs/dbraw/zinc/30/43/35/173304335.db2.gz GRPALINCKIDKBH-LURJTMIESA-N 0 2 223.232 0.326 10 0 BCAELN CNC(=O)[C@H]1CCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000042396981 173307921 /nfs/dbraw/zinc/30/79/21/173307921.db2.gz VALBFOJYVYXIPR-SNVBAGLBSA-N 0 2 249.270 0.495 10 0 BCAELN COc1cccc2oc(-c3nn[nH]n3)cc(=O)c12 ZINC000005640660 175308655 /nfs/dbraw/zinc/30/86/55/175308655.db2.gz FUTRGIVXNVZCQY-UHFFFAOYSA-N 0 2 244.210 0.982 10 0 BCAELN C[C@H]1CCC[N@@H+]1[C@@H](C[NH3+])c1cnn(C)c1 ZINC000037910362 177111838 /nfs/dbraw/zinc/11/18/38/177111838.db2.gz GBTVOZHQAWMKGD-ONGXEEELSA-N 0 2 208.309 0.904 10 0 BCAELN Cn1c[nH+]c(C([O-])=C2COCCC2=O)c1 ZINC000236108755 582638744 /nfs/dbraw/zinc/63/87/44/582638744.db2.gz CRCMPCJMIUBZON-SSDOTTSWSA-N 0 2 208.217 0.208 10 0 BCAELN Cn1c2ccccc2[nH+]c1NC[C@H]1C[NH2+]CCO1 ZINC000134268339 591908068 /nfs/dbraw/zinc/90/80/68/591908068.db2.gz PDPYWEDHWUBNEX-SNVBAGLBSA-N 0 2 246.314 0.974 10 0 BCAELN C[C@H]1C[N@H+](CC(F)(F)C(=O)[O-])C[C@@H]1O ZINC000685956116 538902204 /nfs/dbraw/zinc/90/22/04/538902204.db2.gz MXCALRGSFIPCGH-WDSKDSINSA-N 0 2 209.192 0.019 10 0 BCAELN C[C@H]1C[N@@H+](CC(F)(F)C(=O)[O-])C[C@@H]1O ZINC000685956116 538902206 /nfs/dbraw/zinc/90/22/06/538902206.db2.gz MXCALRGSFIPCGH-WDSKDSINSA-N 0 2 209.192 0.019 10 0 BCAELN C[C@@H]1C[C@@H](O)C[N@@H+]1CC(F)(F)C(=O)[O-] ZINC000685956408 538903257 /nfs/dbraw/zinc/90/32/57/538903257.db2.gz UCMQRAHAUYXIEB-PHDIDXHHSA-N 0 2 209.192 0.161 10 0 BCAELN C[C@@H]1C[C@@H](O)C[N@H+]1CC(F)(F)C(=O)[O-] ZINC000685956408 538903258 /nfs/dbraw/zinc/90/32/58/538903258.db2.gz UCMQRAHAUYXIEB-PHDIDXHHSA-N 0 2 209.192 0.161 10 0 BCAELN O=C([O-])C(F)(F)C[NH2+]CCOC1CC1 ZINC000685956405 538903268 /nfs/dbraw/zinc/90/32/68/538903268.db2.gz CXNLZBVOUPKTPE-UHFFFAOYSA-N 0 2 209.192 0.475 10 0 BCAELN C[C@@H]1OCC[C@@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957062 538903475 /nfs/dbraw/zinc/90/34/75/538903475.db2.gz LHWQVWKLHWVXBT-WDSKDSINSA-N 0 2 209.192 0.473 10 0 BCAELN C[C@H]1OCC[C@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957060 538903654 /nfs/dbraw/zinc/90/36/54/538903654.db2.gz LHWQVWKLHWVXBT-PHDIDXHHSA-N 0 2 209.192 0.473 10 0 BCAELN O=C([O-])C(F)(F)C[NH2+]CCOC(F)F ZINC000685957373 538904074 /nfs/dbraw/zinc/90/40/74/538904074.db2.gz VXISKNXXOUHVTG-UHFFFAOYSA-N 0 2 219.134 0.535 10 0 BCAELN C[C@@]1(O)CC[N@H+](CC(F)(F)C(=O)[O-])C1 ZINC000685957266 538904485 /nfs/dbraw/zinc/90/44/85/538904485.db2.gz PCDDTLSEBYSSCF-SSDOTTSWSA-N 0 2 209.192 0.163 10 0 BCAELN C[C@@]1(O)CC[N@@H+](CC(F)(F)C(=O)[O-])C1 ZINC000685957266 538904486 /nfs/dbraw/zinc/90/44/86/538904486.db2.gz PCDDTLSEBYSSCF-SSDOTTSWSA-N 0 2 209.192 0.163 10 0 BCAELN CC[N@H+](C[C@@H](C)O)CC(F)(F)C(=O)[O-] ZINC000685957414 538904557 /nfs/dbraw/zinc/90/45/57/538904557.db2.gz QZNZBHKSSWMYSD-ZCFIWIBFSA-N 0 2 211.208 0.409 10 0 BCAELN CC[N@@H+](C[C@@H](C)O)CC(F)(F)C(=O)[O-] ZINC000685957414 538904558 /nfs/dbraw/zinc/90/45/58/538904558.db2.gz QZNZBHKSSWMYSD-ZCFIWIBFSA-N 0 2 211.208 0.409 10 0 BCAELN COCC(C)(C)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957629 538904726 /nfs/dbraw/zinc/90/47/26/538904726.db2.gz VVCHMMOVSHVKHL-UHFFFAOYSA-N 0 2 211.208 0.721 10 0 BCAELN O=C([O-])C(F)(F)C[NH2+]CCOCCF ZINC000685957586 538904882 /nfs/dbraw/zinc/90/48/82/538904882.db2.gz BSQBGHGATBEFPV-UHFFFAOYSA-N 0 2 215.171 0.282 10 0 BCAELN CC[N@H+](CCOC)CC(F)(F)C(=O)[O-] ZINC000685957705 538905026 /nfs/dbraw/zinc/90/50/26/538905026.db2.gz YMFZEVKONRHMTK-UHFFFAOYSA-N 0 2 211.208 0.675 10 0 BCAELN CC[N@@H+](CCOC)CC(F)(F)C(=O)[O-] ZINC000685957705 538905027 /nfs/dbraw/zinc/90/50/27/538905027.db2.gz YMFZEVKONRHMTK-UHFFFAOYSA-N 0 2 211.208 0.675 10 0 BCAELN Cc1cc(CNCc2nn[nH]n2)ccc1F ZINC000050545719 178029854 /nfs/dbraw/zinc/02/98/54/178029854.db2.gz MZIQAMDWCHQHFW-UHFFFAOYSA-N 0 2 221.239 0.937 10 0 BCAELN Cc1nc(Cn2cc[nH+]c2)ncc1C(=O)[O-] ZINC000040543657 538972097 /nfs/dbraw/zinc/97/20/97/538972097.db2.gz NODUPYRSDXEZOQ-UHFFFAOYSA-N 0 2 218.216 0.728 10 0 BCAELN O=C1C=C(I)CO1 ZINC000015444545 342896681 /nfs/dbraw/zinc/89/66/81/342896681.db2.gz XLUIMNWCNPAKQF-UHFFFAOYSA-N 0 2 209.970 0.862 10 0 BCAELN Cc1c(=O)nc2nc[nH]n2c1C(F)(F)F ZINC000712053532 537783573 /nfs/dbraw/zinc/78/35/73/537783573.db2.gz XSAKFHCIEHWCDY-UHFFFAOYSA-N 0 2 218.138 0.745 10 0 BCAELN O=c1nc2ccc(Br)cn2c(=O)[nH]1 ZINC000165878454 344170515 /nfs/dbraw/zinc/17/05/15/344170515.db2.gz UHACFKATGARZSX-UHFFFAOYSA-N 0 2 242.032 0.145 10 0 BCAELN COC(=O)c1ccc(O)c(C#N)c1[N+](=O)[O-] ZINC000396133621 344612088 /nfs/dbraw/zinc/61/20/88/344612088.db2.gz AAICILPIHPUDEN-UHFFFAOYSA-N 0 2 222.156 0.959 10 0 BCAELN Cc1cnc(C[NH+]2CCC2)nc1C(=O)[O-] ZINC000306212445 537910529 /nfs/dbraw/zinc/91/05/29/537910529.db2.gz VUCHERZFHDFQJN-UHFFFAOYSA-N 0 2 207.233 0.689 10 0 BCAELN O=C([O-])[C@@H]1COCC[N@@H+]1[C@@H]1CCCSC1 ZINC000227793055 346340315 /nfs/dbraw/zinc/34/03/15/346340315.db2.gz CXJXBXPKNMBWQS-BDAKNGLRSA-N 0 2 231.317 0.667 10 0 BCAELN O=C([O-])[C@@H]1COCC[N@H+]1[C@@H]1CCCSC1 ZINC000227793055 346340319 /nfs/dbraw/zinc/34/03/19/346340319.db2.gz CXJXBXPKNMBWQS-BDAKNGLRSA-N 0 2 231.317 0.667 10 0 BCAELN C[NH+]1CCN(NC2=[NH+]CCCS2)CC1 ZINC000148837777 346463497 /nfs/dbraw/zinc/46/34/97/346463497.db2.gz NQNMUJKCZFKECF-UHFFFAOYSA-N 0 2 214.338 0.231 10 0 BCAELN CC(C)N1CCOCC[C@@H]1c1nn[nH]n1 ZINC000616599639 350755328 /nfs/dbraw/zinc/75/53/28/350755328.db2.gz TTXUNDODKSXEJU-MRVPVSSYSA-N 0 2 211.269 0.372 10 0 BCAELN O=C([O-])N1CC[NH2+][C@@H](c2ccccc2CO)C1 ZINC000616600136 350779619 /nfs/dbraw/zinc/77/96/19/350779619.db2.gz DHZNQVFQCXNYNZ-LLVKDONJSA-N 0 2 236.271 0.803 10 0 BCAELN CC1(O)CN(c2[nH+]cccc2C(=O)[O-])C1 ZINC000306789707 351039397 /nfs/dbraw/zinc/03/93/97/351039397.db2.gz UILXEUXUKVHFJM-UHFFFAOYSA-N 0 2 208.217 0.351 10 0 BCAELN Nc1ncccc1[C@@H]1CN(C(=O)[O-])CC[NH2+]1 ZINC000616631564 351105283 /nfs/dbraw/zinc/10/52/83/351105283.db2.gz BXVXTFZLLHZFRN-QMMMGPOBSA-N 0 2 222.248 0.288 10 0 BCAELN Nc1[nH+]cccc1[C@H]1COCCN1C(=O)[O-] ZINC000616639812 351145499 /nfs/dbraw/zinc/14/54/99/351145499.db2.gz NTINZROPBNOSAU-MRVPVSSYSA-N 0 2 223.232 0.715 10 0 BCAELN O=C([O-])N1CCCO[C@@H](c2[nH]cc[nH+]2)C1 ZINC000616652479 351185238 /nfs/dbraw/zinc/18/52/38/351185238.db2.gz MUDCCSADGDPRMJ-SSDOTTSWSA-N 0 2 211.221 0.851 10 0 BCAELN NS(=O)(=O)c1nnc(C(F)(F)F)s1 ZINC000168101105 351293446 /nfs/dbraw/zinc/29/34/46/351293446.db2.gz FKGBNLSDCWAQLT-UHFFFAOYSA-N 0 2 233.196 0.204 10 0 BCAELN CC(C)C[C@H]([NH3+])C(=O)NCCc1c[nH]c[nH+]1 ZINC000082175695 188137676 /nfs/dbraw/zinc/13/76/76/188137676.db2.gz LXRYPLDFVSOFSV-JTQLQIEISA-N 0 2 224.308 0.442 10 0 BCAELN Cc1nc(N(CC(=O)[O-])C2CC2)cc[nH+]1 ZINC000054935228 188178325 /nfs/dbraw/zinc/17/83/25/188178325.db2.gz AEHTXKWWJATQSR-UHFFFAOYSA-N 0 2 207.233 0.838 10 0 BCAELN NC(=O)[C@H]1CCCN1c1[nH+]cccc1C(=O)[O-] ZINC000020295394 181281790 /nfs/dbraw/zinc/28/17/90/181281790.db2.gz JKDUQUICQIRONU-MRVPVSSYSA-N 0 2 235.243 0.234 10 0 BCAELN NC(=O)[C@H]1CCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000036896429 181282110 /nfs/dbraw/zinc/28/21/10/181282110.db2.gz FPSNARGZXQHJRV-SECBINFHSA-N 0 2 235.243 0.234 10 0 BCAELN O=Cc1cnn(-c2cc[nH+]c(C(=O)[O-])c2)c1 ZINC000675065933 538492348 /nfs/dbraw/zinc/49/23/48/538492348.db2.gz BGJFUVHMVRPZPN-UHFFFAOYSA-N 0 2 217.184 0.778 10 0 BCAELN C[C@@H]1[NH2+][C@@H]2CCCC[C@H]2S(=O)(=O)[C@H]1C(=O)[O-] ZINC000675076501 538511358 /nfs/dbraw/zinc/51/13/58/538511358.db2.gz XZPJLNZXCRAWSG-JQCXWYLXSA-N 0 2 247.316 0.157 10 0 BCAELN CC[C@@H]1CS(=O)(=O)[C@H](C(=O)[O-])[C@H](CC)[NH2+]1 ZINC000675074662 538507327 /nfs/dbraw/zinc/50/73/27/538507327.db2.gz HERRWQOODKUAGK-CSMHCCOUSA-N 0 2 235.305 0.015 10 0 BCAELN CC1=C(C)C[C@H](S(=O)(=O)[O-])[C@@H](CN(C)[NH3+])C1 ZINC000675078263 538516665 /nfs/dbraw/zinc/51/66/65/538516665.db2.gz CZBGBMRCRJVYPY-ZJUUUORDSA-N 0 2 248.348 0.795 10 0 BCAELN C[NH+](C)Cc1nc(Cl)cc(C(=O)[O-])n1 ZINC000258700691 538795922 /nfs/dbraw/zinc/79/59/22/538795922.db2.gz ZEXIRLDLKBPOQP-UHFFFAOYSA-N 0 2 215.640 0.890 10 0 BCAELN Cc1nnc(NC(=O)CC(C)C)[nH]c1=O ZINC000685946568 538885933 /nfs/dbraw/zinc/88/59/33/538885933.db2.gz SSZRHCUPCXTSLL-UHFFFAOYSA-N 0 2 210.237 0.870 10 0 BCAELN CCOC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000584652041 358306942 /nfs/dbraw/zinc/30/69/42/358306942.db2.gz QCPDTWZZAFLFAH-UHFFFAOYSA-N 0 2 235.199 0.613 10 0 BCAELN [NH3+]C1=C(C(=O)[O-])CC(=O)N1Cc1ccccc1 ZINC000104584770 181337578 /nfs/dbraw/zinc/33/75/78/181337578.db2.gz PPTDHOKONVDDCJ-UHFFFAOYSA-N 0 2 232.239 0.674 10 0 BCAELN C[C@@]1(C(=O)[O-])CCC[N@@H+]1Cc1ncno1 ZINC000070618249 361645205 /nfs/dbraw/zinc/64/52/05/361645205.db2.gz ANFMBWNAYPHMJU-VIFPVBQESA-N 0 2 211.221 0.509 10 0 BCAELN C[C@@]1(C(=O)[O-])CCC[N@H+]1Cc1ncno1 ZINC000070618249 361645208 /nfs/dbraw/zinc/64/52/08/361645208.db2.gz ANFMBWNAYPHMJU-VIFPVBQESA-N 0 2 211.221 0.509 10 0 BCAELN O=S(=O)(Nc1nccs1)c1cn[nH]c1 ZINC000037744514 364574021 /nfs/dbraw/zinc/57/40/21/364574021.db2.gz PVQPWFUAGLGBNB-UHFFFAOYSA-N 0 2 230.274 0.667 10 0 BCAELN O=C(NCc1csc(=O)[nH]1)C(F)(F)F ZINC000230277223 371883055 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ZMKANKBILYKILO-UHFFFAOYSA-N 0 2 242.032 0.731 10 0 BCAELN COC(=O)Cc1c(O)[nH]c(=S)[nH]c1=O ZINC000091351918 384120712 /nfs/dbraw/zinc/12/07/12/384120712.db2.gz AMOWFHPYRLANNM-UHFFFAOYSA-N 0 2 216.218 0.266 10 0 BCAELN O=C([O-])C1C[NH+](Cc2ccc(Cl)nn2)C1 ZINC000095078078 384356400 /nfs/dbraw/zinc/35/64/00/384356400.db2.gz KUGCYOGQHJGPDT-UHFFFAOYSA-N 0 2 227.651 0.646 10 0 BCAELN CC(C)(C)OC(=O)NCCc1nc(C[NH3+])n[nH]1 ZINC000072236519 384842839 /nfs/dbraw/zinc/84/28/39/384842839.db2.gz FAGFXWJSRCDPJI-UHFFFAOYSA-N 0 2 241.295 0.331 10 0 BCAELN C[N@@H+](C[C@@H]1C[NH2+]CCO1)[C@@H]1CCSC1 ZINC000043802194 385049601 /nfs/dbraw/zinc/04/96/01/385049601.db2.gz YLEZZEGXKCKGNP-ZJUUUORDSA-N 0 2 216.350 0.412 10 0 BCAELN C[C@H](C[N@@H+]1CCn2ccnc2C1)C(=O)[O-] ZINC000062253775 385110673 /nfs/dbraw/zinc/11/06/73/385110673.db2.gz ZDJVWXBQAVGGMD-MRVPVSSYSA-N 0 2 209.249 0.419 10 0 BCAELN C[C@H](C[N@H+]1CCn2ccnc2C1)C(=O)[O-] ZINC000062253775 385110678 /nfs/dbraw/zinc/11/06/78/385110678.db2.gz ZDJVWXBQAVGGMD-MRVPVSSYSA-N 0 2 209.249 0.419 10 0 BCAELN C[C@H]1[C@H](NC(=O)C(F)(F)F)CCS1(=O)=O ZINC000307312396 385849686 /nfs/dbraw/zinc/84/96/86/385849686.db2.gz RWNXTASINOUZGQ-CRCLSJGQSA-N 0 2 245.222 0.241 10 0 BCAELN CCOC(=O)C(N)=C(O)c1ccccc1F ZINC000575434343 387057488 /nfs/dbraw/zinc/05/74/88/387057488.db2.gz PBSFFZDKHSRJEV-SECBINFHSA-N 0 2 225.219 0.899 10 0 BCAELN CCOC(=O)[C@H](N)C(=O)c1cccc(OC)c1 ZINC000575434419 387058602 /nfs/dbraw/zinc/05/86/02/387058602.db2.gz WFPVKXKWCWQEQS-SNVBAGLBSA-N 0 2 237.255 0.768 10 0 BCAELN CCOC(=O)C(N)=C(O)c1cccc(OC)c1 ZINC000575434419 387058604 /nfs/dbraw/zinc/05/86/04/387058604.db2.gz WFPVKXKWCWQEQS-SNVBAGLBSA-N 0 2 237.255 0.768 10 0 BCAELN COCCCc1c(O)[nH]c(=S)[nH]c1=O ZINC000575601240 387361230 /nfs/dbraw/zinc/36/12/30/387361230.db2.gz RMBJPCBUAIGGDG-UHFFFAOYSA-N 0 2 216.262 0.756 10 0 BCAELN COc1cc(F)c(O)c(S(N)(=O)=O)c1 ZINC000575705293 387409640 /nfs/dbraw/zinc/40/96/40/387409640.db2.gz HZLFVLSVYZYEHO-UHFFFAOYSA-N 0 2 221.209 0.187 10 0 BCAELN Cc1ccc(C(O)=C2CCNC2=O)cn1 ZINC000022063642 388825434 /nfs/dbraw/zinc/82/54/34/388825434.db2.gz PIZKFUUXODAZGO-VIFPVBQESA-N 0 2 204.229 0.709 10 0 in-vitro BCAELN CCN(CC(=O)NC)c1ccc(C(=O)[O-])c[nH+]1 ZINC000042516874 169722557 /nfs/dbraw/zinc/72/25/57/169722557.db2.gz GCDVSUOKWAXSRM-UHFFFAOYSA-N 0 2 237.259 0.352 10 0 BCAELN COCCc1nc(N2CC[NH2+]CC2)cc(C)[nH+]1 ZINC000026505541 132293611 /nfs/dbraw/zinc/29/36/11/132293611.db2.gz CKWKPEAPVJYHEE-UHFFFAOYSA-N 0 2 236.319 0.384 10 0 BCAELN NC(=O)[C@H]1CCCCN1c1cc[nH+]c(C(=O)[O-])c1 ZINC000042406755 132351403 /nfs/dbraw/zinc/35/14/03/132351403.db2.gz QSQGOSOKYUILAQ-SNVBAGLBSA-N 0 2 249.270 0.624 10 0 BCAELN O=C([O-])c1ccc[nH+]c1N1CCS(=O)CC1 ZINC000049692922 132356546 /nfs/dbraw/zinc/35/65/46/132356546.db2.gz NBPNLNLCGVDGHY-UHFFFAOYSA-N 0 2 240.284 0.349 10 0 BCAELN O=C([O-])c1cccc(N2CCS(=O)CC2)[nH+]1 ZINC000051043886 132359686 /nfs/dbraw/zinc/35/96/86/132359686.db2.gz OLJPVNUFNQBTME-UHFFFAOYSA-N 0 2 240.284 0.349 10 0 BCAELN O=S(=O)(CC(F)(F)F)N[C@H]1CCSC1 ZINC000336075389 134073082 /nfs/dbraw/zinc/07/30/82/134073082.db2.gz PUVFFORDHLOZLA-YFKPBYRVSA-N 0 2 249.279 0.974 10 0 BCAELN C[C@H]1NC(=O)CC[C@@H]1Nc1cccc(C(=O)[O-])[nH+]1 ZINC000263370785 135349655 /nfs/dbraw/zinc/34/96/55/135349655.db2.gz YBCIPOHVRRWJBA-SFYZADRCSA-N 0 2 249.270 0.859 10 0 BCAELN C[C@H]1C[C@@H](O)CN(c2cccc(C(=O)[O-])[nH+]2)C1 ZINC000263403622 135352165 /nfs/dbraw/zinc/35/21/65/135352165.db2.gz JWIIGVFAMBIBQA-DTWKUNHWSA-N 0 2 236.271 0.987 10 0 BCAELN O=C([O-])c1ncoc1[C@@H]1[NH2+]CCS1 ZINC000616568773 411115995 /nfs/dbraw/zinc/11/59/95/411115995.db2.gz MLQYYMYGKLTACS-ZCFIWIBFSA-N 0 2 200.219 0.708 10 0 BCAELN C[C@@H]1C[C@@H](O)CN(c2ccc(C(=O)[O-])c[nH+]2)C1 ZINC000401830185 411346524 /nfs/dbraw/zinc/34/65/24/411346524.db2.gz MDBYWRDZFMWWFO-PSASIEDQSA-N 0 2 236.271 0.987 10 0 BCAELN CC1=NN(c2nc(C)c(C)c(=O)[nH]2)C(=O)C1 ZINC000072417225 168134998 /nfs/dbraw/zinc/13/49/98/168134998.db2.gz UDHVAGHCWKACKJ-UHFFFAOYSA-N 0 2 220.232 0.499 10 0 BCAELN O=C([O-])N1CCCOC[C@@H]1c1c[nH+]c[nH]1 ZINC000616648977 411410821 /nfs/dbraw/zinc/41/08/21/411410821.db2.gz ZWMLDORBXJZGDA-MRVPVSSYSA-N 0 2 211.221 0.851 10 0 BCAELN O=C([O-])N1CCCOC[C@@H]1c1c[nH]c[nH+]1 ZINC000616648977 411410823 /nfs/dbraw/zinc/41/08/23/411410823.db2.gz ZWMLDORBXJZGDA-MRVPVSSYSA-N 0 2 211.221 0.851 10 0 BCAELN CCNC(=O)C[N@H+](C)Cc1occc1C(=O)[O-] ZINC000049727550 170055155 /nfs/dbraw/zinc/05/51/55/170055155.db2.gz SBAYSGFLJHZJSY-UHFFFAOYSA-N 0 2 240.259 0.546 10 0 BCAELN CCNC(=O)C[N@@H+](C)Cc1occc1C(=O)[O-] ZINC000049727550 170055157 /nfs/dbraw/zinc/05/51/57/170055157.db2.gz SBAYSGFLJHZJSY-UHFFFAOYSA-N 0 2 240.259 0.546 10 0 BCAELN CCOC(=O)C[C@@H](C(=O)[O-])n1cc[nH+]c1 ZINC000029413079 170230413 /nfs/dbraw/zinc/23/04/13/170230413.db2.gz DLINPSNOSPZFDW-ZETCQYMHSA-N 0 2 212.205 0.462 10 0 BCAELN CCOC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000036988627 170243345 /nfs/dbraw/zinc/24/33/45/170243345.db2.gz XSDVNQZWTFDETM-ZETCQYMHSA-N 0 2 227.220 0.152 10 0 BCAELN CCOC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000036988627 170243347 /nfs/dbraw/zinc/24/33/47/170243347.db2.gz XSDVNQZWTFDETM-ZETCQYMHSA-N 0 2 227.220 0.152 10 0 BCAELN CCOC(=O)c1cnc(OCC)[nH]c1=O ZINC000098181185 170301583 /nfs/dbraw/zinc/30/15/83/170301583.db2.gz WQQKLRMVMBJSJS-UHFFFAOYSA-N 0 2 212.205 0.758 10 0 BCAELN Nc1cc([C@@H]2COCCN2C(=O)[O-])cc[nH+]1 ZINC000616637973 411946408 /nfs/dbraw/zinc/94/64/08/411946408.db2.gz CNRIZQQQALGNNA-QMMMGPOBSA-N 0 2 223.232 0.715 10 0 BCAELN CC(C)c1nccnc1NCc1n[nH]c(=O)[nH]1 ZINC000413192150 412323676 /nfs/dbraw/zinc/32/36/76/412323676.db2.gz ZWGHUFOFACOKFT-UHFFFAOYSA-N 0 2 234.263 1.036 10 0 BCAELN CNC(=O)[C@@H]1CCCN1c1ccc(C(=O)[O-])c[nH+]1 ZINC000042396958 173298777 /nfs/dbraw/zinc/29/87/77/173298777.db2.gz NRAZPZSUUQTNDO-VIFPVBQESA-N 0 2 249.270 0.495 10 0 BCAELN CNC(=O)[C@H]1CCCN1c1cccc(C(=O)[O-])[nH+]1 ZINC000051067111 173307968 /nfs/dbraw/zinc/30/79/68/173307968.db2.gz FMXOBFPVBMTUJM-SECBINFHSA-N 0 2 249.270 0.495 10 0 BCAELN COc1cccc(N)c1[C@H]1OC(=O)NC1=O ZINC000027878474 175275455 /nfs/dbraw/zinc/27/54/55/175275455.db2.gz JRZJJNLLFLLJRK-MRVPVSSYSA-N 0 2 222.200 0.585 10 0 BCAELN COc1ccn2c(CC(=O)[O-])c[nH+]c2c1 ZINC000089202145 175356855 /nfs/dbraw/zinc/35/68/55/175356855.db2.gz FNRPSRQYDQSYQR-UHFFFAOYSA-N 0 2 206.201 0.970 10 0 BCAELN C[C@@H](Oc1ccc[nH+]c1C(=O)[O-])C(N)=O ZINC000042394197 176006186 /nfs/dbraw/zinc/00/61/86/176006186.db2.gz UTQDJDHSUQZURD-RXMQYKEDSA-N 0 2 210.189 0.032 10 0 BCAELN C[C@@H](c1cccc(F)c1)N1C(=O)NC(=O)C1=O ZINC000049531844 176017546 /nfs/dbraw/zinc/01/75/46/176017546.db2.gz VVJVSZRTAMIRFS-LURJTMIESA-N 0 2 236.202 0.965 10 0 BCAELN C[C@H](Oc1ccc[nH+]c1C(=O)[O-])C(N)=O ZINC000042394193 177025578 /nfs/dbraw/zinc/02/55/78/177025578.db2.gz UTQDJDHSUQZURD-YFKPBYRVSA-N 0 2 210.189 0.032 10 0 BCAELN Cn1cc[nH+]c1[C@@H]1[C@@H](C(=O)[O-])CCC(=O)N1C ZINC000385206651 323949949 /nfs/dbraw/zinc/94/99/49/323949949.db2.gz OZDQYGCNRNGBJK-CBAPKCEASA-N 0 2 237.259 0.414 10 0 BCAELN CC(C)(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]1C(N)=O ZINC000757153425 582537589 /nfs/dbraw/zinc/53/75/89/582537589.db2.gz SWAXUZMOCHQMSH-RQJHMYQMSA-N 0 2 214.265 0.045 10 0 BCAELN CC(C)(C)[C@H](C(=O)[O-])[N@H+]1CC[C@@H]1C(N)=O ZINC000757153425 582537592 /nfs/dbraw/zinc/53/75/92/582537592.db2.gz SWAXUZMOCHQMSH-RQJHMYQMSA-N 0 2 214.265 0.045 10 0 BCAELN O=C([O-])[C@@H](O)Cc1c[nH+]c2ccccn12 ZINC000757178721 582553069 /nfs/dbraw/zinc/55/30/69/582553069.db2.gz IBZCRVDCISRXIK-QMMMGPOBSA-N 0 2 206.201 0.322 10 0 BCAELN CCOC(=O)c1cc(=O)nc2[nH]cnn21 ZINC000095097268 521445969 /nfs/dbraw/zinc/44/59/69/521445969.db2.gz AUMPHCHBASAFRQ-UHFFFAOYSA-N 0 2 208.177 0.007 10 0 BCAELN CCN1C(=O)C[C@H](C(=O)[O-])[C@H]1c1[nH+]ccn1C ZINC000334163761 521524831 /nfs/dbraw/zinc/52/48/31/521524831.db2.gz CXTHRFCRYAAKIC-CBAPKCEASA-N 0 2 237.259 0.414 10 0 BCAELN O=c1cc(O)n(C[C@H]2CCCO2)c(=S)[nH]1 ZINC000095096530 527483539 /nfs/dbraw/zinc/48/35/39/527483539.db2.gz CFNNHDIZXLMIFZ-ZCFIWIBFSA-N 0 2 228.273 0.790 10 0 BCAELN CO[C@@H](C)C(=O)C=C(O)c1ccnn1C ZINC000725257630 538065502 /nfs/dbraw/zinc/06/55/02/538065502.db2.gz UBRSBWHMEBHXJQ-ZETCQYMHSA-N 0 2 210.233 0.597 10 0 BCAELN Cc1cc(=O)[nH]c(S(=O)(=O)C(F)F)n1 ZINC000757135989 582515092 /nfs/dbraw/zinc/51/50/92/582515092.db2.gz JOWBTCZROMFFRN-UHFFFAOYSA-N 0 2 224.188 0.487 10 0 BCAELN CC(C)(C)[C@@H](C(=O)[O-])[N@@H+]1CC[C@H]1C(N)=O ZINC000757153165 582537547 /nfs/dbraw/zinc/53/75/47/582537547.db2.gz SWAXUZMOCHQMSH-NKWVEPMBSA-N 0 2 214.265 0.045 10 0 BCAELN CC(C)(C)[C@@H](C(=O)[O-])[N@H+]1CC[C@H]1C(N)=O ZINC000757153165 582537549 /nfs/dbraw/zinc/53/75/49/582537549.db2.gz SWAXUZMOCHQMSH-NKWVEPMBSA-N 0 2 214.265 0.045 10 0 BCAELN Nc1nc(-c2ccc(Cl)o2)nc(=O)[nH]1 ZINC000236379999 582654139 /nfs/dbraw/zinc/65/41/39/582654139.db2.gz QOYLKKQMQRMPSR-UHFFFAOYSA-N 0 2 212.596 0.661 10 0 BCAELN Cn1c2ccccc2[nH+]c1NC[C@@H]1C[NH2+]CCO1 ZINC000134268322 591907687 /nfs/dbraw/zinc/90/76/87/591907687.db2.gz PDPYWEDHWUBNEX-JTQLQIEISA-N 0 2 246.314 0.974 10 0 BCAELN CO[C@@H](CNc1cc[nH+]c(C)n1)C(=O)[O-] ZINC000227286098 640825110 /nfs/dbraw/zinc/82/51/10/640825110.db2.gz ZEWARHVZJNAZRH-ZETCQYMHSA-N 0 2 211.221 0.297 10 0 BCAELN C[C@@H](O)[C@H](C)Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000307255454 711774079 /nfs/dbraw/zinc/77/40/79/711774079.db2.gz BBHPMITXINBVIF-NKWVEPMBSA-N 0 2 210.233 0.961 10 0 BCAELN CC(C)[N@H+](CCO)CC(F)(F)C(=O)[O-] ZINC000685956425 538903076 /nfs/dbraw/zinc/90/30/76/538903076.db2.gz BDAJMGQMVMSEIL-UHFFFAOYSA-N 0 2 211.208 0.409 10 0 BCAELN CC(C)[N@@H+](CCO)CC(F)(F)C(=O)[O-] ZINC000685956425 538903078 /nfs/dbraw/zinc/90/30/78/538903078.db2.gz BDAJMGQMVMSEIL-UHFFFAOYSA-N 0 2 211.208 0.409 10 0 BCAELN O=C([O-])C(F)(F)C[N@H+]1CCC[C@@H](O)C1 ZINC000685957090 538903580 /nfs/dbraw/zinc/90/35/80/538903580.db2.gz MCYNTPWBRXBTEN-ZCFIWIBFSA-N 0 2 209.192 0.163 10 0 BCAELN O=C([O-])C(F)(F)C[N@@H+]1CCC[C@@H](O)C1 ZINC000685957090 538903581 /nfs/dbraw/zinc/90/35/81/538903581.db2.gz MCYNTPWBRXBTEN-ZCFIWIBFSA-N 0 2 209.192 0.163 10 0 BCAELN CO[C@@H]1CC[C@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685958235 538905533 /nfs/dbraw/zinc/90/55/33/538905533.db2.gz UYAJKHWYHDTTFW-PHDIDXHHSA-N 0 2 209.192 0.473 10 0 BCAELN C[C@H]1C[NH2+][C@@H](c2ccc(C(=O)[O-])cc2)C(=O)N1 ZINC000536960094 398199384 /nfs/dbraw/zinc/19/93/84/398199384.db2.gz NBHJINSKEOWMNR-XVKPBYJWSA-N 0 2 234.255 0.534 10 0 BCAELN CC1=NN(c2cc(Cl)nc(N)n2)C(=O)C1 ZINC000253561984 178200348 /nfs/dbraw/zinc/20/03/48/178200348.db2.gz CSNNLNTVEUOZRW-UHFFFAOYSA-N 0 2 225.639 0.912 10 0 BCAELN Cc1cc(=O)n(-c2cc(Cl)nc(N)n2)[nH]1 ZINC000253561984 178200350 /nfs/dbraw/zinc/20/03/50/178200350.db2.gz CSNNLNTVEUOZRW-UHFFFAOYSA-N 0 2 225.639 0.912 10 0 BCAELN CC(C)(c1n[nH]c(=S)o1)S(C)(=O)=O ZINC000069714594 342821335 /nfs/dbraw/zinc/82/13/35/342821335.db2.gz VRTLONSNVWGKJW-UHFFFAOYSA-N 0 2 222.291 0.638 10 0 BCAELN Cc1nc(N)c(CNC(=S)[S-])c[nH+]1 ZINC000238472491 259325537 /nfs/dbraw/zinc/32/55/37/259325537.db2.gz RNMGSCFYTBBDJW-UHFFFAOYSA-N 0 2 214.319 0.672 10 0 BCAELN C[C@H]1NC(=O)CC[C@H]1Nc1ccc(C(=O)[O-])c[nH+]1 ZINC000392854966 398335672 /nfs/dbraw/zinc/33/56/72/398335672.db2.gz AQRHPWJLGVQCJO-VXNVDRBHSA-N 0 2 249.270 0.859 10 0 BCAELN CC(C)(C)[C@H](O)C[N@@H+]1CCOC[C@@H]1C(=O)[O-] ZINC000076027957 343052347 /nfs/dbraw/zinc/05/23/47/343052347.db2.gz KUGGTLLGSWHTSW-RKDXNWHRSA-N 0 2 231.292 0.179 10 0 BCAELN CC(C)(C)[C@H](O)C[N@H+]1CCOC[C@@H]1C(=O)[O-] ZINC000076027957 343052348 /nfs/dbraw/zinc/05/23/48/343052348.db2.gz KUGGTLLGSWHTSW-RKDXNWHRSA-N 0 2 231.292 0.179 10 0 BCAELN O=S(=O)(Nc1ncno1)c1ccccc1 ZINC000039121804 343385967 /nfs/dbraw/zinc/38/59/67/343385967.db2.gz WWLHTCDDCGWOAL-UHFFFAOYSA-N 0 2 225.229 0.870 10 0 BCAELN Nc1ccccc1[C@@H]1CN(C(=O)[O-])CC[NH2+]1 ZINC000616632400 343528030 /nfs/dbraw/zinc/52/80/30/343528030.db2.gz OFMZDHJYEXOMSH-JTQLQIEISA-N 0 2 221.260 0.893 10 0 BCAELN O=C([O-])N1CCOCC[C@@H]1c1[nH]cc[nH+]1 ZINC000616660308 343532640 /nfs/dbraw/zinc/53/26/40/343532640.db2.gz WDZAFJGMAUSYRQ-SSDOTTSWSA-N 0 2 211.221 0.851 10 0 BCAELN CC(C)(C)CS(=O)(=O)Nc1nnc[nH]1 ZINC000070712580 343954858 /nfs/dbraw/zinc/95/48/58/343954858.db2.gz JTFKXHDGXBTNBI-UHFFFAOYSA-N 0 2 218.282 0.593 10 0 BCAELN CC(C)(C)CS(=O)(=O)Nc1nc[nH]n1 ZINC000070712580 343954859 /nfs/dbraw/zinc/95/48/59/343954859.db2.gz JTFKXHDGXBTNBI-UHFFFAOYSA-N 0 2 218.282 0.593 10 0 BCAELN COC1CC2(C1)[NH2+][C@H](C(=O)[O-])CCS2 ZINC000234680392 344188819 /nfs/dbraw/zinc/18/88/19/344188819.db2.gz UHMGIHGJZGTTGT-CRMOQAEOSA-N 0 2 217.290 0.671 10 0 BCAELN COC(=O)c1cc(O)c(C=O)cc1C#N ZINC000396136130 344613166 /nfs/dbraw/zinc/61/31/66/344613166.db2.gz KJNGUMTXXQGMSP-UHFFFAOYSA-N 0 2 205.169 0.863 10 0 BCAELN Cc1nc(NS(=O)(=O)CC2CC2)n[nH]1 ZINC000127858247 344666186 /nfs/dbraw/zinc/66/61/86/344666186.db2.gz ZZLTYOCQPBCFHS-UHFFFAOYSA-N 0 2 216.266 0.265 10 0 BCAELN Cc1nc(NS(=O)(=O)CC(C)C)n[nH]1 ZINC000127869661 344670175 /nfs/dbraw/zinc/67/01/75/344670175.db2.gz NAYDTVBBQOFDFJ-UHFFFAOYSA-N 0 2 218.282 0.511 10 0 BCAELN COC(=O)Cc1cc(O)c(C=O)cc1C#N ZINC000396163791 344635069 /nfs/dbraw/zinc/63/50/69/344635069.db2.gz RXZZCAMFVNKADV-UHFFFAOYSA-N 0 2 219.196 0.792 10 0 BCAELN Cc1cc(Cl)nc(NS(C)(=O)=O)n1 ZINC000235845889 345947326 /nfs/dbraw/zinc/94/73/26/345947326.db2.gz JMKBZAGOFXFNKP-UHFFFAOYSA-N 0 2 221.669 0.810 10 0 BCAELN O=C([O-])c1ncoc1[C@H]1CSC[NH2+]1 ZINC000616568531 347447532 /nfs/dbraw/zinc/44/75/32/347447532.db2.gz JZPHIZFJJFPSCX-SCSAIBSYSA-N 0 2 200.219 0.708 10 0 BCAELN Nc1ccc([C@@H]2CN(C(=O)[O-])CCO2)c[nH+]1 ZINC000149997094 347581797 /nfs/dbraw/zinc/58/17/97/347581797.db2.gz GGPOMIUFXQCOAW-QMMMGPOBSA-N 0 2 223.232 0.715 10 0 BCAELN CCCS(=O)(=O)Nc1[nH]ncc1C ZINC000159419731 350128415 /nfs/dbraw/zinc/12/84/15/350128415.db2.gz SMHOEFWEFRMOON-UHFFFAOYSA-N 0 2 203.267 0.870 10 0 BCAELN Cc1nc2nc(C)c3c(ccn(O)c3=O)n2n1 ZINC000072416027 180114961 /nfs/dbraw/zinc/11/49/61/180114961.db2.gz OCWYMESDEXPPPR-UHFFFAOYSA-N 0 2 231.215 0.293 10 0 BCAELN Cn1nccc1C1=NN(c2ncccn2)C(=O)C1 ZINC000725257887 538070015 /nfs/dbraw/zinc/07/00/15/538070015.db2.gz 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C[N@H+](CC(C)(C)O)CC(F)(F)C(=O)[O-] ZINC000685957688 538904790 /nfs/dbraw/zinc/90/47/90/538904790.db2.gz YADLBYLSCDKSCB-UHFFFAOYSA-N 0 2 211.208 0.409 10 0 BCAELN C[N@@H+](CC(C)(C)O)CC(F)(F)C(=O)[O-] ZINC000685957688 538904792 /nfs/dbraw/zinc/90/47/92/538904792.db2.gz YADLBYLSCDKSCB-UHFFFAOYSA-N 0 2 211.208 0.409 10 0 BCAELN CO[C@H]1CC[C@@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685958237 538905362 /nfs/dbraw/zinc/90/53/62/538905362.db2.gz UYAJKHWYHDTTFW-WDSKDSINSA-N 0 2 209.192 0.473 10 0 BCAELN Cc1cc(O)c2oc(=O)c(-c3nn[nH]n3)cc2c1 ZINC000033873172 178198417 /nfs/dbraw/zinc/19/84/17/178198417.db2.gz LXYIUUCFAWRDDD-UHFFFAOYSA-N 0 2 244.210 0.987 10 0 BCAELN CCc1nc2nc(=O)cc(C(F)F)n2[nH]1 ZINC000712055221 538954911 /nfs/dbraw/zinc/95/49/11/538954911.db2.gz CSUMJDFXENJWKC-UHFFFAOYSA-N 0 2 214.175 0.918 10 0 BCAELN Cn1nc(OCc2ccccc2)c(=O)[nH]c1=O ZINC000143978728 342691491 /nfs/dbraw/zinc/69/14/91/342691491.db2.gz MCXLTLVYEVDQRN-UHFFFAOYSA-N 0 2 233.227 0.048 10 0 BCAELN C[C@@H](C(=O)[O-])c1ccc(NCCO)[nH+]c1 ZINC000146234904 342768064 /nfs/dbraw/zinc/76/80/64/342768064.db2.gz NKHMUQMEPAKDGV-SSDOTTSWSA-N 0 2 210.233 0.674 10 0 BCAELN CC(C)(C)c1nc(=N[C@@H]2C[C@H]2CO)[nH]o1 ZINC000378778703 538974099 /nfs/dbraw/zinc/97/40/99/538974099.db2.gz IPWODHKLDDMSEM-NKWVEPMBSA-N 0 2 211.265 0.582 10 0 BCAELN CCOC(=O)Cc1cnc(C(=O)OCC)[nH]1 ZINC000060144988 342910410 /nfs/dbraw/zinc/91/04/10/342910410.db2.gz BSWGKSXLDWTZMA-UHFFFAOYSA-N 0 2 226.232 0.692 10 0 BCAELN CCOC(=O)[C@H](N)C(=O)c1ccccc1OC ZINC000575433962 398327707 /nfs/dbraw/zinc/32/77/07/398327707.db2.gz AFPUYJZKBPDYQP-SNVBAGLBSA-N 0 2 237.255 0.768 10 0 BCAELN CCOC(=O)C(N)=C(O)c1ccccc1OC ZINC000575433962 398327708 /nfs/dbraw/zinc/32/77/08/398327708.db2.gz AFPUYJZKBPDYQP-SNVBAGLBSA-N 0 2 237.255 0.768 10 0 BCAELN O=C([O-])c1cccc(N2CC3(COC3)C2)[nH+]1 ZINC000117191616 342949038 /nfs/dbraw/zinc/94/90/38/342949038.db2.gz OTINAJBFOXELMP-UHFFFAOYSA-N 0 2 220.228 0.616 10 0 BCAELN O=C([O-])c1ccc2[nH]c(CCO)[nH+]c2c1 ZINC000026474535 343105410 /nfs/dbraw/zinc/10/54/10/343105410.db2.gz GZBPDQPGIMHIGO-UHFFFAOYSA-N 0 2 206.201 0.796 10 0 BCAELN CNC(S)=C1C(=O)OC(C)(C)OC1=O ZINC000238309971 343255388 /nfs/dbraw/zinc/25/53/88/343255388.db2.gz WNCSGMGEUOJLET-UHFFFAOYSA-N 0 2 217.246 0.183 10 0 BCAELN Nc1ccc(S(=O)(=O)Nc2nnc[nH]2)cc1 ZINC000039121788 343385627 /nfs/dbraw/zinc/38/56/27/343385627.db2.gz IGOJSSVBVDFSIA-UHFFFAOYSA-N 0 2 239.260 0.188 10 0 BCAELN C[N@@H+]1CCSC[C@H]1c1noc(=NN)[n-]1 ZINC000234364744 343954372 /nfs/dbraw/zinc/95/43/72/343954372.db2.gz CQOWUELJRUBWGQ-YFKPBYRVSA-N 0 2 215.282 0.075 10 0 BCAELN C[N@H+]1CCSC[C@H]1c1noc(=NN)[n-]1 ZINC000234364744 343954375 /nfs/dbraw/zinc/95/43/75/343954375.db2.gz CQOWUELJRUBWGQ-YFKPBYRVSA-N 0 2 215.282 0.075 10 0 BCAELN COC(=O)c1cc(C#N)c(O)cc1C=O ZINC000396137042 344613775 /nfs/dbraw/zinc/61/37/75/344613775.db2.gz MPCQWONNIYCLDV-UHFFFAOYSA-N 0 2 205.169 0.863 10 0 BCAELN COC(=O)c1cc(-c2c(C)[nH]n(C)c2=O)on1 ZINC000675055022 537982186 /nfs/dbraw/zinc/98/21/86/537982186.db2.gz XVANUNJRSOTWJZ-UHFFFAOYSA-N 0 2 237.215 0.876 10 0 BCAELN O=C([O-])c1ncoc1[C@@H]1CSC[NH2+]1 ZINC000616568526 347447942 /nfs/dbraw/zinc/44/79/42/347447942.db2.gz JZPHIZFJJFPSCX-BYPYZUCNSA-N 0 2 200.219 0.708 10 0 BCAELN CC(C)C(=O)Nc1nc2[nH]ncc2c(=O)[nH]1 ZINC000150073738 347600473 /nfs/dbraw/zinc/60/04/73/347600473.db2.gz VPRKPOKUQCTKCG-UHFFFAOYSA-N 0 2 221.220 0.653 10 0 BCAELN Cc1ncccc1C(=O)[C@H]1CCNC1=O ZINC000022063662 180215978 /nfs/dbraw/zinc/21/59/78/180215978.db2.gz WWGMHRWUCMKRJJ-SECBINFHSA-N 0 2 204.229 0.709 10 0 in-vitro BCAELN O=C([O-])N1CC[NH2+][C@H](c2cccnc2)C1 ZINC000616631741 351108981 /nfs/dbraw/zinc/10/89/81/351108981.db2.gz GAELCBSVINHMBN-VIFPVBQESA-N 0 2 207.233 0.706 10 0 BCAELN O=C([O-])N1CC[NH2+][C@@H](c2ccccn2)C1 ZINC000616633379 351115364 /nfs/dbraw/zinc/11/53/64/351115364.db2.gz SMDAOIGYZXQPNZ-SECBINFHSA-N 0 2 207.233 0.706 10 0 BCAELN O=c1[nH]nc([C@H]2CCCCS2(=O)=O)o1 ZINC000167976767 351141340 /nfs/dbraw/zinc/14/13/40/351141340.db2.gz RUMQNMNPACZEKI-RXMQYKEDSA-N 0 2 218.234 0.003 10 0 BCAELN O=C([O-])N1CCO[C@@H](Nc2cccc[nH+]2)C1 ZINC000616677721 351244533 /nfs/dbraw/zinc/24/45/33/351244533.db2.gz SGPZVIKBNDNPIM-SECBINFHSA-N 0 2 223.232 0.830 10 0 BCAELN O=C([O-])N1CCOC[C@H](c2[nH]cc[nH+]2)C1 ZINC000616657177 351197954 /nfs/dbraw/zinc/19/79/54/351197954.db2.gz BGNRVQUZJWOIJQ-SSDOTTSWSA-N 0 2 211.221 0.504 10 0 BCAELN O=C([O-])N1CCOC[C@H](c2c[nH+]c[nH]2)C1 ZINC000616659398 351207158 /nfs/dbraw/zinc/20/71/58/351207158.db2.gz QZGDLAPBLPXWLS-SSDOTTSWSA-N 0 2 211.221 0.504 10 0 BCAELN O=C([O-])N1CCOC[C@H](c2c[nH]c[nH+]2)C1 ZINC000616659398 351207161 /nfs/dbraw/zinc/20/71/61/351207161.db2.gz QZGDLAPBLPXWLS-SSDOTTSWSA-N 0 2 211.221 0.504 10 0 BCAELN C[C@]1([C@@H]2OC(=O)NC2=O)CCCS1 ZINC000307037206 351438937 /nfs/dbraw/zinc/43/89/37/351438937.db2.gz OWCPMBBLNIXCDW-SVGQVSJJSA-N 0 2 201.247 0.907 10 0 BCAELN CO[C@H](C)[C@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000307483652 352619912 /nfs/dbraw/zinc/61/99/12/352619912.db2.gz ASLOMQPTUWKQBU-QYNIQEEDSA-N 0 2 205.279 0.527 10 0 BCAELN CO[C@H](C)[C@@H]1[NH2+][C@@H](C(=O)[O-])CCS1 ZINC000307483645 352619985 /nfs/dbraw/zinc/61/99/85/352619985.db2.gz ASLOMQPTUWKQBU-FSDSQADBSA-N 0 2 205.279 0.527 10 0 BCAELN O=C([O-])c1nc(C[N@H+]2CC[C@H](O)C2)cs1 ZINC000061710766 188128174 /nfs/dbraw/zinc/12/81/74/188128174.db2.gz SENTXFFDOWFZLY-ZETCQYMHSA-N 0 2 228.273 0.408 10 0 BCAELN O=C([O-])c1nc(C[N@@H+]2CC[C@H](O)C2)cs1 ZINC000061710766 188128175 /nfs/dbraw/zinc/12/81/75/188128175.db2.gz SENTXFFDOWFZLY-ZETCQYMHSA-N 0 2 228.273 0.408 10 0 BCAELN CSC[C@H](C)n1c(=O)cc(O)[nH]c1=O ZINC000128418665 353291388 /nfs/dbraw/zinc/29/13/88/353291388.db2.gz FHOUOEONYOFPDE-YFKPBYRVSA-N 0 2 216.262 0.206 10 0 BCAELN CSC[C@H](C)n1c(O)cc(=O)[nH]c1=O ZINC000128418665 353291390 /nfs/dbraw/zinc/29/13/90/353291390.db2.gz FHOUOEONYOFPDE-YFKPBYRVSA-N 0 2 216.262 0.206 10 0 BCAELN O=S(=O)(Nc1nncs1)c1cc[nH]n1 ZINC000223296468 353741364 /nfs/dbraw/zinc/74/13/64/353741364.db2.gz ZRKVPECCPOPULJ-UHFFFAOYSA-N 0 2 231.262 0.062 10 0 BCAELN NC(=O)CNc1cc(C(=O)[O-])[nH+]c2ccccc12 ZINC000103928406 181236430 /nfs/dbraw/zinc/23/64/30/181236430.db2.gz RVMPHAJPBWEDPJ-UHFFFAOYSA-N 0 2 245.238 0.830 10 0 BCAELN C[C@]([NH3+])(Cc1cc[nH+]c(C(=O)[O-])c1)C(=O)[O-] ZINC000137799018 356424704 /nfs/dbraw/zinc/42/47/04/356424704.db2.gz HHIBNEJCBHSOQL-JTQLQIEISA-N 0 2 224.216 0.124 10 0 BCAELN COc1c(F)cc(F)c(F)c1S(N)(=O)=O ZINC000396123328 356454981 /nfs/dbraw/zinc/45/49/81/356454981.db2.gz ZBCNQDLGBVOSQD-UHFFFAOYSA-N 0 2 241.190 0.760 10 0 BCAELN Cn1c[nH+]cc1-c1cnc(C(=O)[O-])nc1 ZINC000675070252 538499966 /nfs/dbraw/zinc/49/99/66/538499966.db2.gz ULFHCZMAXWZNNX-UHFFFAOYSA-N 0 2 204.189 0.575 10 0 BCAELN CC[C@@H]1[NH2+][C@H](C)[C@@H](C(=O)[O-])S(=O)(=O)[C@H]1C ZINC000675076035 538510213 /nfs/dbraw/zinc/51/02/13/538510213.db2.gz SLXPOQDLYRXKGD-KVPKETBZSA-N 0 2 235.305 0.013 10 0 BCAELN CC1=C(C)C[C@H](S(=O)(=O)[O-])[C@H](CN(C)[NH3+])C1 ZINC000675078261 538516556 /nfs/dbraw/zinc/51/65/56/538516556.db2.gz CZBGBMRCRJVYPY-UWVGGRQHSA-N 0 2 248.348 0.795 10 0 BCAELN CONC(=O)CN(C)c1cccc(OC)c1 ZINC000584645087 358128375 /nfs/dbraw/zinc/12/83/75/358128375.db2.gz KKWJVDGQXWLXIG-UHFFFAOYSA-N 0 2 224.260 0.809 10 0 BCAELN O=C(C(=O)N1CCOCC1)c1ccccc1O ZINC000584612773 358276288 /nfs/dbraw/zinc/27/62/88/358276288.db2.gz IIGNYUJKLHPVMW-UHFFFAOYSA-N 0 2 235.239 0.434 10 0 BCAELN NN=c1nnc(-c2ccc(O)cc2)c[nH]1 ZINC000584632653 358315345 /nfs/dbraw/zinc/31/53/45/358315345.db2.gz OEIKKUZQLBSAQP-UHFFFAOYSA-N 0 2 203.205 0.530 10 0 BCAELN C[C@@H](c1cn[nH]c1)n1c[nH+]c(C(=O)[O-])c1 ZINC000300721551 360415239 /nfs/dbraw/zinc/41/52/39/360415239.db2.gz CUEYZBKVQMRLGE-LURJTMIESA-N 0 2 206.205 0.914 10 0 BCAELN NC(=O)c1csc(Nc2ncccn2)n1 ZINC000049032217 181312989 /nfs/dbraw/zinc/31/29/89/181312989.db2.gz PXPCMFQRAKKRHO-UHFFFAOYSA-N 0 2 221.245 0.776 10 0 BCAELN O=C([O-])c1cccc([C@H]2CNCC[NH2+]2)c1 ZINC000238665410 361175365 /nfs/dbraw/zinc/17/53/65/361175365.db2.gz VRBZNVCYWGJQNE-SNVBAGLBSA-N 0 2 206.245 0.619 10 0 BCAELN Cc1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O ZINC000142956540 374118218 /nfs/dbraw/zinc/11/82/18/374118218.db2.gz IKRKLQSAKDFPCB-MRVPVSSYSA-N 0 2 232.239 0.901 10 0 BCAELN Cc1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000142956540 374118224 /nfs/dbraw/zinc/11/82/24/374118224.db2.gz IKRKLQSAKDFPCB-MRVPVSSYSA-N 0 2 232.239 0.901 10 0 BCAELN CCn1cc[nH+]c1-n1ccc(C(=O)[O-])n1 ZINC000070708000 374182231 /nfs/dbraw/zinc/18/22/31/374182231.db2.gz ULCYIFAYMOPNFJ-UHFFFAOYSA-N 0 2 206.205 0.787 10 0 BCAELN CCCCc1c(C[C@@H]([NH3+])C(=O)[O-])o[nH]c1=O ZINC000013727606 169018394 /nfs/dbraw/zinc/01/83/94/169018394.db2.gz LQDSYQNNYIFHKU-SSDOTTSWSA-N 0 2 228.248 0.265 10 0 BCAELN CCCS(=O)(=O)Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000002458702 169334024 /nfs/dbraw/zinc/33/40/24/169334024.db2.gz ZHPFCPJLGNXHMR-UHFFFAOYSA-N 0 2 244.272 0.932 10 0 BCAELN O=c1c2cnc(N3CCCC3)nc2ccn1O ZINC000072416350 384113506 /nfs/dbraw/zinc/11/35/06/384113506.db2.gz AQWGERHOESOVGK-UHFFFAOYSA-N 0 2 232.243 0.629 10 0 BCAELN O=C([O-])[C@H]1CCCC[N@@H+]1Cc1cnccn1 ZINC000095077954 384355794 /nfs/dbraw/zinc/35/57/94/384355794.db2.gz PUCJXUWXXYAUNW-SNVBAGLBSA-N 0 2 221.260 0.916 10 0 BCAELN O=C([O-])[C@H]1CCCC[N@H+]1Cc1cnccn1 ZINC000095077954 384355801 /nfs/dbraw/zinc/35/58/01/384355801.db2.gz PUCJXUWXXYAUNW-SNVBAGLBSA-N 0 2 221.260 0.916 10 0 BCAELN O=C([O-])[C@@]1([NH+]2CCOCC2)CCCSC1 ZINC000061575588 384510898 /nfs/dbraw/zinc/51/08/98/384510898.db2.gz FRPFMTPDGLPHLS-SNVBAGLBSA-N 0 2 231.317 0.669 10 0 BCAELN Cn1[nH]c(=O)c2c(Cl)cccc2c1=O ZINC000169350349 384674949 /nfs/dbraw/zinc/67/49/49/384674949.db2.gz XREXMJMBJXECQP-UHFFFAOYSA-N 0 2 210.620 0.880 10 0 BCAELN CCCCC[N@@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000643881474 384721684 /nfs/dbraw/zinc/72/16/84/384721684.db2.gz MQTGZEBRUZBPBC-SECBINFHSA-N 0 2 238.291 0.737 10 0 BCAELN CCCCC[N@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000643881474 384721689 /nfs/dbraw/zinc/72/16/89/384721689.db2.gz MQTGZEBRUZBPBC-SECBINFHSA-N 0 2 238.291 0.737 10 0 BCAELN CC(C)(C)[C@@H](O)C[N@@H+]1CCOC[C@H]1C(=O)[O-] ZINC000257596727 384925346 /nfs/dbraw/zinc/92/53/46/384925346.db2.gz KUGGTLLGSWHTSW-IUCAKERBSA-N 0 2 231.292 0.179 10 0 BCAELN CC(C)(C)[C@@H](O)C[N@H+]1CCOC[C@H]1C(=O)[O-] ZINC000257596727 384925349 /nfs/dbraw/zinc/92/53/49/384925349.db2.gz KUGGTLLGSWHTSW-IUCAKERBSA-N 0 2 231.292 0.179 10 0 BCAELN CNS(=O)(=O)c1nc2ccccc2[nH]1 ZINC000034202523 385273379 /nfs/dbraw/zinc/27/33/79/385273379.db2.gz NUAZXIMIJGAYFN-UHFFFAOYSA-N 0 2 211.246 0.471 10 0 BCAELN OCc1n[nH]c(=S)n1C[C@H]1CCCS1 ZINC000155682888 385406921 /nfs/dbraw/zinc/40/69/21/385406921.db2.gz YMESEAVZTXMBBS-ZCFIWIBFSA-N 0 2 231.346 0.955 10 0 BCAELN C[C@@H]1CC[C@]2(CS1)OC(=O)NC2=O ZINC000575578901 387046058 /nfs/dbraw/zinc/04/60/58/387046058.db2.gz FWLIOJAUIPHTDS-SVGQVSJJSA-N 0 2 201.247 0.907 10 0 BCAELN CC(C)Cc1nn2c(nc(=O)cc2N)[nH]1 ZINC000036138806 387743242 /nfs/dbraw/zinc/74/32/42/387743242.db2.gz JXSJNCWXXXPLLN-UHFFFAOYSA-N 0 2 207.237 0.611 10 0 BCAELN COc1ncc(Br)c(=O)[nH]1 ZINC000238398687 388021006 /nfs/dbraw/zinc/02/10/06/388021006.db2.gz ASXNYESDYKFMRJ-UHFFFAOYSA-N 0 2 205.011 0.953 10 0 BCAELN [NH3+][C@H](c1cccc(O)c1)[P@@](=O)([O-])O ZINC000066101415 388598042 /nfs/dbraw/zinc/59/80/42/388598042.db2.gz WZTKTGLARJTKBK-ZETCQYMHSA-N 0 2 203.134 0.527 10 0 BCAELN [NH3+][C@H](c1cccc(O)c1)[P@](=O)([O-])O ZINC000066101415 388598043 /nfs/dbraw/zinc/59/80/43/388598043.db2.gz WZTKTGLARJTKBK-ZETCQYMHSA-N 0 2 203.134 0.527 10 0 BCAELN O=C([O-])c1cccc(N2CC(O)(C3CC3)C2)[nH+]1 ZINC000262742242 135316319 /nfs/dbraw/zinc/31/63/19/135316319.db2.gz AMTUZQDGKPYHQC-UHFFFAOYSA-N 0 2 234.255 0.741 10 0 BCAELN C/C(=C\Cl)C[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000232007459 397989678 /nfs/dbraw/zinc/98/96/78/397989678.db2.gz OGUQVEFXMRIBLF-IPWDFOCMSA-N 0 2 219.668 0.914 10 0 BCAELN C/C(=C\Cl)C[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000232007459 397989681 /nfs/dbraw/zinc/98/96/81/397989681.db2.gz OGUQVEFXMRIBLF-IPWDFOCMSA-N 0 2 219.668 0.914 10 0 BCAELN Cc1[nH]n(CC[NH+](C)C)c(=O)c1CCC(=O)[O-] ZINC000103663921 168134624 /nfs/dbraw/zinc/13/46/24/168134624.db2.gz XNIFKPMLWQYGBC-SECBINFHSA-N 0 2 241.291 0.247 10 0 BCAELN C[C@@H]1NC(=O)CC[C@H]1[NH2+]Cc1c[nH+]c2n1CCC2 ZINC000657458670 411517932 /nfs/dbraw/zinc/51/79/32/411517932.db2.gz NNSYXKGHDSWIKJ-GXSJLCMTSA-N 0 2 248.330 0.586 10 0 BCAELN CCOC(=O)C(=O)c1ccc(O)cc1O ZINC000005854685 170185082 /nfs/dbraw/zinc/18/50/82/170185082.db2.gz XVSYIVUDNMSUGE-UHFFFAOYSA-N 0 2 210.185 0.844 10 0 BCAELN CCOC(=O)Nc1nn(-c2ccccn2)c(=O)[nH]1 ZINC000005499687 170243770 /nfs/dbraw/zinc/24/37/70/170243770.db2.gz CAGGYGVFRDZPJM-UHFFFAOYSA-N 0 2 249.230 0.524 10 0 BCAELN COCCNc1ncc2c(ccn(O)c2=O)n1 ZINC000072416354 174342621 /nfs/dbraw/zinc/34/26/21/174342621.db2.gz FGRCVYNRBDWMKP-UHFFFAOYSA-N 0 2 236.231 0.087 10 0 BCAELN CO[C@H]1C[C@H](C(=O)[O-])N(c2cc[nH+]c(C)n2)C1 ZINC000054935162 174905199 /nfs/dbraw/zinc/90/51/99/174905199.db2.gz XEWVHVLYCSKJEJ-DTWKUNHWSA-N 0 2 237.259 0.463 10 0 BCAELN COc1cc2[nH+]c(C(=O)[O-])cn2c(C)n1 ZINC000075613880 175028364 /nfs/dbraw/zinc/02/83/64/175028364.db2.gz BPKQNNWLGFUHKQ-UHFFFAOYSA-N 0 2 207.189 0.745 10 0 BCAELN COc1ccc2c(=O)cc(-c3nn[nH]n3)oc2c1 ZINC000005640383 175202738 /nfs/dbraw/zinc/20/27/38/175202738.db2.gz UMTVSAMWMQVVMN-UHFFFAOYSA-N 0 2 244.210 0.982 10 0 BCAELN O=c1cc(O)cc2oc(CO)cc(O)c1-2 ZINC000013327880 560214366 /nfs/dbraw/zinc/21/43/66/560214366.db2.gz YFSVMSTWCJUXNI-UHFFFAOYSA-N 0 2 208.169 0.697 10 0 biogenic,in-vitro BCAELN O=c1cc(CO)oc2cc(O)cc(O)c12 ZINC000013327880 560214368 /nfs/dbraw/zinc/21/43/68/560214368.db2.gz YFSVMSTWCJUXNI-UHFFFAOYSA-N 0 2 208.169 0.697 10 0 biogenic,in-vitro BCAELN Nc1nc2nc(C3CCC3)cc(=O)n2[nH]1 ZINC000757124167 582499391 /nfs/dbraw/zinc/49/93/91/582499391.db2.gz XTUNNABKIDRGMO-UHFFFAOYSA-N 0 2 205.221 0.267 10 0 BCAELN O=C([O-])c1cc(=O)[nH]c(Cn2cc[nH+]c2)n1 ZINC000395581995 583062242 /nfs/dbraw/zinc/06/22/42/583062242.db2.gz ZULCXPYDGHPIEO-UHFFFAOYSA-N 0 2 220.188 0.125 10 0 BCAELN C=C/C=C\CC[N@H+]1Cc2nncn2C[C@H]1C(=O)[O-] ZINC000713724602 712470232 /nfs/dbraw/zinc/47/02/32/712470232.db2.gz CJPXJMIRXSMZIK-XOULXFPDSA-N 0 2 248.286 0.679 10 0 BCAELN C=C/C=C\CC[N@@H+]1Cc2nncn2C[C@H]1C(=O)[O-] ZINC000713724602 712470233 /nfs/dbraw/zinc/47/02/33/712470233.db2.gz CJPXJMIRXSMZIK-XOULXFPDSA-N 0 2 248.286 0.679 10 0 BCAELN CCOC[C@H](C)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956895 538901834 /nfs/dbraw/zinc/90/18/34/538901834.db2.gz IZQYASPBCITZNJ-LURJTMIESA-N 0 2 211.208 0.721 10 0 BCAELN C[C@@H]1C[N@H+](CC(F)(F)C(=O)[O-])C[C@@H]1O ZINC000685956115 538902092 /nfs/dbraw/zinc/90/20/92/538902092.db2.gz MXCALRGSFIPCGH-RITPCOANSA-N 0 2 209.192 0.019 10 0 BCAELN C[C@@H]1C[N@@H+](CC(F)(F)C(=O)[O-])C[C@@H]1O ZINC000685956115 538902093 /nfs/dbraw/zinc/90/20/93/538902093.db2.gz MXCALRGSFIPCGH-RITPCOANSA-N 0 2 209.192 0.019 10 0 BCAELN COCC1([NH2+]CC(F)(F)C(=O)[O-])CC1 ZINC000685956197 538902443 /nfs/dbraw/zinc/90/24/43/538902443.db2.gz AHCHGRBEKCKOKG-UHFFFAOYSA-N 0 2 209.192 0.475 10 0 BCAELN C[C@@]1([NH2+]CC(F)(F)C(=O)[O-])CCOC1 ZINC000685956727 538902952 /nfs/dbraw/zinc/90/29/52/538902952.db2.gz FETQTHHTGLRTKZ-SSDOTTSWSA-N 0 2 209.192 0.475 10 0 BCAELN C[C@@H]1OCC[C@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957059 538903583 /nfs/dbraw/zinc/90/35/83/538903583.db2.gz LHWQVWKLHWVXBT-NTSWFWBYSA-N 0 2 209.192 0.473 10 0 BCAELN CO[C@]1(C)C[C@@H]1[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957224 538904232 /nfs/dbraw/zinc/90/42/32/538904232.db2.gz NKIHEBJYBNWWSY-CAHLUQPWSA-N 0 2 209.192 0.473 10 0 BCAELN C[C@H]1C[NH2+][C@H](c2ccc(C(=O)[O-])cc2)C(=O)N1 ZINC000536960087 398199466 /nfs/dbraw/zinc/19/94/66/398199466.db2.gz NBHJINSKEOWMNR-OIBJUYFYSA-N 0 2 234.255 0.534 10 0 BCAELN Cn1c[nH+]c(C([O-])=CC(=O)C(F)F)c1 ZINC000710047099 539027677 /nfs/dbraw/zinc/02/76/77/539027677.db2.gz KGPXZINIBDKEIO-UHFFFAOYSA-N 0 2 202.160 0.827 10 0 BCAELN C/C=C\COC(=O)CNC(=O)C(F)(F)F ZINC000144376124 343133872 /nfs/dbraw/zinc/13/38/72/343133872.db2.gz WYSVPROAMGJKBZ-IHWYPQMZSA-N 0 2 225.166 0.784 10 0 BCAELN CC(C)(C)C(=O)Cn1[nH]c(=O)ccc1=O ZINC000050127893 343609793 /nfs/dbraw/zinc/60/97/93/343609793.db2.gz XDAWYVQZDCYJBA-UHFFFAOYSA-N 0 2 210.233 0.564 10 0 BCAELN CCc1nc(C[NH+]2CCC2)ncc1C(=O)[O-] ZINC000328370300 537828045 /nfs/dbraw/zinc/82/80/45/537828045.db2.gz RYVCXPWBOQCWAI-UHFFFAOYSA-N 0 2 221.260 0.943 10 0 BCAELN O=C([O-])c1cncnc1Cn1cc[nH+]c1 ZINC000230395224 344575787 /nfs/dbraw/zinc/57/57/87/344575787.db2.gz SBHBRSHTQKVBEM-UHFFFAOYSA-N 0 2 204.189 0.420 10 0 BCAELN Cc1nc(-n2cc[nH+]c2)ncc1C(=O)[O-] ZINC000134324530 345408694 /nfs/dbraw/zinc/40/86/94/345408694.db2.gz XADQWPGYBSOFQF-UHFFFAOYSA-N 0 2 204.189 0.669 10 0 BCAELN O=S(=O)([O-])[C@H](O)c1c[nH+]cn1C1CC1 ZINC000236545368 346248480 /nfs/dbraw/zinc/24/84/80/346248480.db2.gz BPADPZRGSVRWOR-ZETCQYMHSA-N 0 2 218.234 0.097 10 0 BCAELN C[C@@H]1C[NH+](C[C@H]2CC[N@@H+](C)C2)CCC1=O ZINC000251785695 362918262 /nfs/dbraw/zinc/91/82/62/362918262.db2.gz NECNCRLVFAYQFW-MNOVXSKESA-N 0 2 210.321 0.849 10 0 BCAELN Cc1nnc2n1C[C@@H](C(=O)[O-])[N@@H+](CC1CC1)C2 ZINC000616583366 349307576 /nfs/dbraw/zinc/30/75/76/349307576.db2.gz ZGLMXWHIZZZOQI-VIFPVBQESA-N 0 2 236.275 0.265 10 0 BCAELN Cc1nnc2n1C[C@@H](C(=O)[O-])[N@H+](CC1CC1)C2 ZINC000616583366 349307579 /nfs/dbraw/zinc/30/75/79/349307579.db2.gz ZGLMXWHIZZZOQI-VIFPVBQESA-N 0 2 236.275 0.265 10 0 BCAELN CO[C@H](C)C(=O)C=C(O)c1ccnn1C ZINC000725257629 538065600 /nfs/dbraw/zinc/06/56/00/538065600.db2.gz UBRSBWHMEBHXJQ-SSDOTTSWSA-N 0 2 210.233 0.597 10 0 BCAELN Cc1nccc(C[NH2+][C@H](C)c2nnn[n-]2)n1 ZINC000054790882 180190885 /nfs/dbraw/zinc/19/08/85/180190885.db2.gz GIPRSSAEGWKUAT-ZCFIWIBFSA-N 0 2 219.252 0.149 10 0 BCAELN Cc1[nH+]cn(-c2ccc(C(=O)[O-])nn2)c1C ZINC000051926223 180286224 /nfs/dbraw/zinc/28/62/24/180286224.db2.gz LKNURHRNJKBMBV-UHFFFAOYSA-N 0 2 218.216 0.977 10 0 BCAELN CC1(O)CN(c2ccc(C(=O)[O-])c[nH+]2)C1 ZINC000306683155 350839376 /nfs/dbraw/zinc/83/93/76/350839376.db2.gz UTFWORHWIKRVOR-UHFFFAOYSA-N 0 2 208.217 0.351 10 0 BCAELN Nc1cccnc1C(=O)Cc1csnn1 ZINC000306771223 351012967 /nfs/dbraw/zinc/01/29/67/351012967.db2.gz CFZNOGNAWHVWTN-UHFFFAOYSA-N 0 2 220.257 0.941 10 0 BCAELN NC(=O)c1cccc([C@H]2CN(C(=O)[O-])CC[NH2+]2)c1 ZINC000616633401 351115413 /nfs/dbraw/zinc/11/54/13/351115413.db2.gz VEIYMRSRCVDIAR-SNVBAGLBSA-N 0 2 249.270 0.410 10 0 BCAELN O=C([O-])N1CCCOC[C@H]1c1c[nH+]c[nH]1 ZINC000616649029 351177527 /nfs/dbraw/zinc/17/75/27/351177527.db2.gz ZWMLDORBXJZGDA-QMMMGPOBSA-N 0 2 211.221 0.851 10 0 BCAELN O=C([O-])N1CCCOC[C@H]1c1c[nH]c[nH+]1 ZINC000616649029 351177529 /nfs/dbraw/zinc/17/75/29/351177529.db2.gz ZWMLDORBXJZGDA-QMMMGPOBSA-N 0 2 211.221 0.851 10 0 BCAELN O=C1NC(=O)N(CCC(F)(F)F)C1=O ZINC000063101037 351139964 /nfs/dbraw/zinc/13/99/64/351139964.db2.gz APMODGUEKODWDJ-UHFFFAOYSA-N 0 2 210.111 0.858 10 0 BCAELN C[C@@]1([C@H]2OC(=O)NC2=O)CCCS1 ZINC000307037207 351439169 /nfs/dbraw/zinc/43/91/69/351439169.db2.gz OWCPMBBLNIXCDW-XNCJUZBTSA-N 0 2 201.247 0.907 10 0 BCAELN NC(=O)c1ccnc(C(F)(F)F)c1O ZINC000307306942 351931742 /nfs/dbraw/zinc/93/17/42/351931742.db2.gz LCEUTSSQFJHOKM-UHFFFAOYSA-N 0 2 206.123 0.905 10 0 BCAELN Cn1ncc(CC(=O)C(F)(F)Cl)n1 ZINC000307641987 352734998 /nfs/dbraw/zinc/73/49/98/352734998.db2.gz KOLXRFQASCWETQ-UHFFFAOYSA-N 0 2 209.583 0.758 10 0 BCAELN O=C(NCc1cc[nH]n1)C(F)(F)Cl ZINC000307016448 353050293 /nfs/dbraw/zinc/05/02/93/353050293.db2.gz OWORVVQOKFKSMB-UHFFFAOYSA-N 0 2 209.583 0.858 10 0 BCAELN CC[C@@H]1[NH2+]C(C)(C)[C@H](C(=O)[O-])S(=O)(=O)[C@H]1C ZINC000675075716 538509556 /nfs/dbraw/zinc/50/95/56/538509556.db2.gz PWXLVSVBUYRBKG-FXQIFTODSA-N 0 2 249.332 0.403 10 0 BCAELN C[C@@]([NH3+])(Cc1cc[nH+]c(C(=O)[O-])c1)C(=O)[O-] ZINC000137798924 357998971 /nfs/dbraw/zinc/99/89/71/357998971.db2.gz HHIBNEJCBHSOQL-SNVBAGLBSA-N 0 2 224.216 0.124 10 0 BCAELN COc1ccc(Cn2c(=O)[nH]c(=O)[nH]c2=O)cc1 ZINC000584647322 358332256 /nfs/dbraw/zinc/33/22/56/358332256.db2.gz WVFMGLLWNOXCBP-UHFFFAOYSA-N 0 2 249.226 0.106 10 0 BCAELN O=C(N[C@H]1CCOC1=O)C(F)(F)Cl ZINC000306473564 360095740 /nfs/dbraw/zinc/09/57/40/360095740.db2.gz UQUQSKJAIQIWPU-VKHMYHEASA-N 0 2 213.567 0.250 10 0 BCAELN CS(=O)(=O)Nc1onc2c1CCC2 ZINC000306491504 360208921 /nfs/dbraw/zinc/20/89/21/360208921.db2.gz NOBOCVXAVSOLDI-UHFFFAOYSA-N 0 2 202.235 0.535 10 0 BCAELN C[C@H](n1c(=O)[nH][nH]c1=S)C(F)(F)F ZINC000306519423 360343852 /nfs/dbraw/zinc/34/38/52/360343852.db2.gz IWSZFZCIVPSXPC-REOHCLBHSA-N 0 2 213.184 0.983 10 0 BCAELN O=C([O-])c1cccc([C@@H]2CNCC[NH2+]2)c1 ZINC000238664901 361175403 /nfs/dbraw/zinc/17/54/03/361175403.db2.gz VRBZNVCYWGJQNE-JTQLQIEISA-N 0 2 206.245 0.619 10 0 BCAELN CCN(CC)C(=O)C[N@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000382924389 367568108 /nfs/dbraw/zinc/56/81/08/367568108.db2.gz DAIODQMQNHDSAS-SECBINFHSA-N 0 2 242.319 0.792 10 0 BCAELN CCN(CC)C(=O)C[N@@H+]([C@H](C)C(=O)[O-])C1CC1 ZINC000382924389 367568114 /nfs/dbraw/zinc/56/81/14/367568114.db2.gz DAIODQMQNHDSAS-SECBINFHSA-N 0 2 242.319 0.792 10 0 BCAELN CC1C[NH+]([C@H](C(=O)[O-])c2cnn(C)c2)C1 ZINC000134177536 372174555 /nfs/dbraw/zinc/17/45/55/372174555.db2.gz HPLRXDLGOYGERQ-VIFPVBQESA-N 0 2 209.249 0.498 10 0 BCAELN CS(=O)(=O)Nc1ccc2[nH]cnc2n1 ZINC000089202899 383944445 /nfs/dbraw/zinc/94/44/45/383944445.db2.gz DOOCXEFAMLFXHN-UHFFFAOYSA-N 0 2 212.234 0.329 10 0 BCAELN CNS(=O)(=O)c1nc2ccccc2o1 ZINC000095076011 384350421 /nfs/dbraw/zinc/35/04/21/384350421.db2.gz ZSPTXDIRSNPUGF-UHFFFAOYSA-N 0 2 212.230 0.736 10 0 BCAELN COc1nccnc1C[NH+]1CC(C(=O)[O-])C1 ZINC000095076433 384353688 /nfs/dbraw/zinc/35/36/88/384353688.db2.gz UWTBCAHXKAXCIM-UHFFFAOYSA-N 0 2 223.232 0.002 10 0 BCAELN O=C([O-])[C@@H]1CCC[N@H+](CC(=O)c2cnccn2)C1 ZINC000095077991 384356559 /nfs/dbraw/zinc/35/65/59/384356559.db2.gz LRSGOVDWOBYHEN-SECBINFHSA-N 0 2 249.270 0.456 10 0 BCAELN O=C([O-])[C@@H]1CCC[N@@H+](CC(=O)c2cnccn2)C1 ZINC000095077991 384356562 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