smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H](CNC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000094702805 343156576 /nfs/dbraw/zinc/15/65/76/343156576.db2.gz DMAPNMSJCCVQPD-SSDOTTSWSA-N -2 3 240.263 0.281 20 0 BCADHL CC(C)C[C@H](CNC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000094702805 343156577 /nfs/dbraw/zinc/15/65/77/343156577.db2.gz DMAPNMSJCCVQPD-SSDOTTSWSA-N -2 3 240.263 0.281 20 0 BCADHL CC(C)C[C@H](CNC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000094702805 343156578 /nfs/dbraw/zinc/15/65/78/343156578.db2.gz DMAPNMSJCCVQPD-SSDOTTSWSA-N -2 3 240.263 0.281 20 0 BCADHL CCc1n[n-]c([N-]C(=O)c2csnn2)n1 ZINC000479098447 529744269 /nfs/dbraw/zinc/74/42/69/529744269.db2.gz APPDBSQBKIVCDV-UHFFFAOYSA-N -2 3 224.249 0.471 20 0 BCADHL CS(=O)(=O)[N-]c1c([O-])cccc1F ZINC000238371579 345032709 /nfs/dbraw/zinc/03/27/09/345032709.db2.gz RPUSDIDGLLNROT-UHFFFAOYSA-N -2 3 205.210 0.903 20 0 BCADHL Cc1ccc([O-])c(C(=O)N[C@@H](C)C(=O)[O-])c1 ZINC000019405419 347322032 /nfs/dbraw/zinc/32/20/32/347322032.db2.gz TZBQHSUWEONALG-ZETCQYMHSA-N -2 3 223.228 0.904 20 0 BCADHL COCc1nc(=NC(=O)c2ncc[n-]2)s[n-]1 ZINC000613451764 363279077 /nfs/dbraw/zinc/27/90/77/363279077.db2.gz QQXBVYLZYIPOEK-UHFFFAOYSA-N -2 3 239.260 0.082 20 0 BCADHL CCc1cc(=O)[n-]c(SCc2nnn[n-]2)n1 ZINC000095305082 355761808 /nfs/dbraw/zinc/76/18/08/355761808.db2.gz KFIGOIPNJQJRPJ-UHFFFAOYSA-N -2 3 238.276 0.138 20 0 BCADHL CCc1cc(=O)[n-]c(SCc2nn[n-]n2)n1 ZINC000095305082 355761810 /nfs/dbraw/zinc/76/18/10/355761810.db2.gz KFIGOIPNJQJRPJ-UHFFFAOYSA-N -2 3 238.276 0.138 20 0 BCADHL CCc1ccc([O-])c(C(=O)Nc2nnn[n-]2)c1 ZINC000094155559 360298005 /nfs/dbraw/zinc/29/80/05/360298005.db2.gz GWBDTANIIXLDNW-UHFFFAOYSA-N -2 3 233.231 0.720 20 0 BCADHL CCc1ccc([O-])c(C(=O)Nc2nn[n-]n2)c1 ZINC000094155559 360298010 /nfs/dbraw/zinc/29/80/10/360298010.db2.gz GWBDTANIIXLDNW-UHFFFAOYSA-N -2 3 233.231 0.720 20 0 BCADHL CC(C)c1noc([N-]Cc2n[nH]c(=O)[n-]2)n1 ZINC000301799678 384919635 /nfs/dbraw/zinc/91/96/35/384919635.db2.gz VQSJVHSCONEUCV-UHFFFAOYSA-N -2 3 224.224 0.217 20 0 BCADHL C[C@@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccccn1 ZINC000309363454 385549730 /nfs/dbraw/zinc/54/97/30/385549730.db2.gz MUHDBUQAEYQWPW-ZETCQYMHSA-N -2 3 244.272 0.223 20 0 BCADHL C[C@@H](CN=c1ncnc2[nH][n-]cc1-2)CC(=O)[O-] ZINC000521442651 386747363 /nfs/dbraw/zinc/74/73/63/386747363.db2.gz MKDHBANRFXEHMV-ZCFIWIBFSA-N -2 3 235.247 0.249 20 0 BCADHL C[C@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000003638348 388384813 /nfs/dbraw/zinc/38/48/13/388384813.db2.gz YJAPDGJWLZEWEH-LURJTMIESA-N -2 3 209.201 0.595 20 0 BCADHL O=C(Nc1ncccc1[O-])c1c[n-]nn1 ZINC000169932773 388467012 /nfs/dbraw/zinc/46/70/12/388467012.db2.gz AGLCEENLYHYXHN-UHFFFAOYSA-N -2 3 205.177 0.158 20 0 BCADHL O=C(Nc1ncccc1[O-])c1cnn[n-]1 ZINC000169932773 388467014 /nfs/dbraw/zinc/46/70/14/388467014.db2.gz AGLCEENLYHYXHN-UHFFFAOYSA-N -2 3 205.177 0.158 20 0 BCADHL O=C(Nc1ncccc1[O-])c1cn[n-]n1 ZINC000169932773 388467015 /nfs/dbraw/zinc/46/70/15/388467015.db2.gz AGLCEENLYHYXHN-UHFFFAOYSA-N -2 3 205.177 0.158 20 0 BCADHL Cc1csc(S(=O)(=O)[N-]CCC(=O)[O-])c1 ZINC000263189712 135338511 /nfs/dbraw/zinc/33/85/11/135338511.db2.gz MKOVQXFZJZTMGS-UHFFFAOYSA-N -2 3 249.313 0.810 20 0 BCADHL O=C([O-])C1(CN=c2ncnc3[nH][n-]cc2-3)CCC1 ZINC000662897931 409971332 /nfs/dbraw/zinc/97/13/32/409971332.db2.gz RAYFTAVZTLLBEB-UHFFFAOYSA-N -2 3 247.258 0.393 20 0 BCADHL C[C@@H](C[N-]S(=O)(=O)c1ccccn1)C(=O)[O-] ZINC000653492548 411382801 /nfs/dbraw/zinc/38/28/01/411382801.db2.gz QTUXXBJCSALGRM-ZETCQYMHSA-N -2 3 244.272 0.081 20 0 BCADHL CC[C@H](NC(=O)c1cccc([O-])c1)C(=O)[O-] ZINC000035097744 171510535 /nfs/dbraw/zinc/51/05/35/171510535.db2.gz ACSXIGRRBFDXCC-VIFPVBQESA-N -2 3 223.228 0.985 20 0 BCADHL O=C([O-])C1(C(=O)Nc2ncccc2[O-])CCC1 ZINC000663117497 412385003 /nfs/dbraw/zinc/38/50/03/412385003.db2.gz YWWMDKBMIAKBFG-UHFFFAOYSA-N -2 3 236.227 0.981 20 0 BCADHL CC1(c2nc(=NC(=O)c3ncc[n-]3)s[n-]2)CC1 ZINC000529702359 324378873 /nfs/dbraw/zinc/37/88/73/324378873.db2.gz ZZQBGMGQTSKJMD-UHFFFAOYSA-N -2 3 249.299 0.987 20 0 BCADHL CC1(c2nc(=NC(=O)c3cn[n-]c3)s[n-]2)CC1 ZINC000529704922 324379602 /nfs/dbraw/zinc/37/96/02/324379602.db2.gz XHBQAXGMUSJKEO-UHFFFAOYSA-N -2 3 249.299 0.987 20 0 BCADHL CC[C@H](C[N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000309540309 491150771 /nfs/dbraw/zinc/15/07/71/491150771.db2.gz DQJTYXDZJYDXBL-SSDOTTSWSA-N -2 3 247.272 0.669 20 0 BCADHL CS[C@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898749568 584157022 /nfs/dbraw/zinc/15/70/22/584157022.db2.gz BQEPOLVPSLMGCA-RXMQYKEDSA-N -2 3 243.288 0.256 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@H]1CC=CCC1 ZINC000898749291 584157105 /nfs/dbraw/zinc/15/71/05/584157105.db2.gz ALWBVLZHTKMHFO-QMMMGPOBSA-N -2 3 249.270 0.860 20 0 BCADHL CCn1[n-]nnc1=NC(=O)[N-]OC1CCCC1 ZINC000888331114 585012169 /nfs/dbraw/zinc/01/21/69/585012169.db2.gz DGSVYRBXGPFFIW-UHFFFAOYSA-N -2 3 240.267 0.111 20 0 BCADHL Cc1cnc(C(=O)[N-]N2CCCC2=O)c([O-])c1 ZINC000779061053 585744687 /nfs/dbraw/zinc/74/46/87/585744687.db2.gz IXBJPCZATXKIGY-UHFFFAOYSA-N -2 3 235.243 0.363 20 0 BCADHL CC(=O)Nc1cc(-c2nn[n-]n2)ccc1[O-] ZINC000819810442 586997384 /nfs/dbraw/zinc/99/73/84/586997384.db2.gz JWAIXEMVGWMTRF-UHFFFAOYSA-N -2 3 219.204 0.531 20 0 BCADHL C[C@H](NC(=O)/C=C\c1cncc([O-])c1)C(=O)[O-] ZINC000820113526 587022802 /nfs/dbraw/zinc/02/28/02/587022802.db2.gz BGRKLFDNDRJQLW-XDVGHUOJSA-N -2 3 236.227 0.390 20 0 BCADHL Cc1cc([N-]C(=O)[C@H](C)N(C)CC(=O)[O-])on1 ZINC000821009070 587088091 /nfs/dbraw/zinc/08/80/91/587088091.db2.gz UJZGONWTZWGUGM-ZETCQYMHSA-N -2 3 241.247 0.326 20 0 BCADHL O=C(CCCc1nnn[n-]1)[N-]OCCC1CC1 ZINC000823145437 587205587 /nfs/dbraw/zinc/20/55/87/587205587.db2.gz PDXQLPAFOGZXEG-UHFFFAOYSA-N -2 3 239.279 0.370 20 0 BCADHL O=C(CCCc1nn[n-]n1)[N-]OCCC1CC1 ZINC000823145437 587205588 /nfs/dbraw/zinc/20/55/88/587205588.db2.gz PDXQLPAFOGZXEG-UHFFFAOYSA-N -2 3 239.279 0.370 20 0 BCADHL CCc1cc(=O)[n-]c(CNC(C)(C)C(=O)[O-])n1 ZINC000830224169 587542750 /nfs/dbraw/zinc/54/27/50/587542750.db2.gz HBQUZSYEWIUHIQ-UHFFFAOYSA-N -2 3 239.275 0.697 20 0 BCADHL O=C([O-])NCCC[N-]C(=O)C(F)(F)C(F)F ZINC000832612894 587669533 /nfs/dbraw/zinc/66/95/33/587669533.db2.gz IIIVDNWEQTZYCI-UHFFFAOYSA-N -2 3 246.160 0.661 20 0 BCADHL O=C([O-])NCCCCC(=O)[N-]C1=NCCS1 ZINC000834237067 587749428 /nfs/dbraw/zinc/74/94/28/587749428.db2.gz WDUQPGQAQHLJNB-UHFFFAOYSA-N -2 3 245.304 0.643 20 0 BCADHL O=C([O-])NCCNC(=O)c1cccc([O-])c1 ZINC000834243833 587749987 /nfs/dbraw/zinc/74/99/87/587749987.db2.gz ORENXTQGLMPBAG-UHFFFAOYSA-N -2 3 224.216 0.390 20 0 BCADHL CCCO[N-]C(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000844081847 588161754 /nfs/dbraw/zinc/16/17/54/588161754.db2.gz DHPVVIBQZZDDLN-UHFFFAOYSA-N -2 3 239.275 0.799 20 0 BCADHL O=C([N-]OC1CCCC1)c1cc(=O)[n-]cn1 ZINC000860602455 589108814 /nfs/dbraw/zinc/10/88/14/589108814.db2.gz RGQXDGKISMILJV-UHFFFAOYSA-N -2 3 223.232 0.786 20 0 BCADHL O=C([N-]OCC1CC1)c1cc(=O)[n-]cn1 ZINC000861823198 589179294 /nfs/dbraw/zinc/17/92/94/589179294.db2.gz FVMVXHPSZVPUDV-UHFFFAOYSA-N -2 3 209.205 0.254 20 0 BCADHL CC(C)[N-]S(=O)(=O)c1occc1C(=O)[O-] ZINC000871992594 589854396 /nfs/dbraw/zinc/85/43/96/589854396.db2.gz AVQXDVWUUFVEJC-UHFFFAOYSA-N -2 3 233.245 0.665 20 0 BCADHL O=C([O-])CCCNC(=O)c1cccc([O-])c1 ZINC000021951450 590261173 /nfs/dbraw/zinc/26/11/73/590261173.db2.gz ISDWBOZGGIKXGU-UHFFFAOYSA-N -2 3 223.228 0.987 20 0 BCADHL O=C([O-])CSCC(=O)Nc1ncccc1[O-] ZINC000740487232 597103865 /nfs/dbraw/zinc/10/38/65/597103865.db2.gz IOZJWMZZEHQVSH-UHFFFAOYSA-N -2 3 242.256 0.544 20 0 BCADHL O=C([O-])[C@@H]1CCC[C@H](C(=O)Nc2nnn[n-]2)C1 ZINC000709776191 600958409 /nfs/dbraw/zinc/95/84/09/600958409.db2.gz HQQFBBYXFHBRBH-NTSWFWBYSA-N -2 3 239.235 0.029 20 0 BCADHL O=C([O-])[C@H]1C[C@H]1C(=O)Nc1ncccc1[O-] ZINC000739553337 600158894 /nfs/dbraw/zinc/15/88/94/600158894.db2.gz ODHAHOZSZNMQKB-RITPCOANSA-N -2 3 222.200 0.446 20 0 BCADHL O=C([O-])c1ccnc(NC(=O)c2cnn[n-]2)c1 ZINC000079703682 600430270 /nfs/dbraw/zinc/43/02/70/600430270.db2.gz JRCARCDVAAUWCH-UHFFFAOYSA-N -2 3 233.187 0.150 20 0 BCADHL O=C([O-])c1ccnc(NC(=O)c2c[n-]nn2)c1 ZINC000079703682 600430272 /nfs/dbraw/zinc/43/02/72/600430272.db2.gz JRCARCDVAAUWCH-UHFFFAOYSA-N -2 3 233.187 0.150 20 0 BCADHL O=C([O-])c1ccnc(NC(=O)c2cn[n-]n2)c1 ZINC000079703682 600430274 /nfs/dbraw/zinc/43/02/74/600430274.db2.gz JRCARCDVAAUWCH-UHFFFAOYSA-N -2 3 233.187 0.150 20 0 BCADHL O=C([O-])NCC(=O)NCc1ccc([O-])c(F)c1 ZINC000738652834 600465587 /nfs/dbraw/zinc/46/55/87/600465587.db2.gz XCMPQOXJOGHKDF-UHFFFAOYSA-N -2 3 242.206 0.415 20 0 BCADHL CCN(CC(=O)[O-])Cc1nc(C)cc(=O)[n-]1 ZINC000700436647 602311406 /nfs/dbraw/zinc/31/14/06/602311406.db2.gz RYKGBOBYGJOCTD-UHFFFAOYSA-N -2 3 225.248 0.397 20 0 BCADHL CSc1nc(NC(=O)CN(C)C(=O)[O-])n[n-]1 ZINC000740025458 602326558 /nfs/dbraw/zinc/32/65/58/602326558.db2.gz UEDDEGHXIHWEHU-UHFFFAOYSA-N -2 3 245.264 0.075 20 0 BCADHL CN(CC(=O)[O-])C(=O)c1ccc(N)cc1[O-] ZINC000309304400 632913691 /nfs/dbraw/zinc/91/36/91/632913691.db2.gz VDKZCPBYPFJBCP-UHFFFAOYSA-N -2 3 224.216 0.131 20 0 BCADHL O=C([O-])CCCC(=O)[N-]OCC(F)F ZINC000911804212 639826630 /nfs/dbraw/zinc/82/66/30/639826630.db2.gz YXWGWGQJNNTZKX-UHFFFAOYSA-N -2 3 211.164 0.554 20 0 BCADHL O=C([O-])C12CC(C(=O)[N-]OCC(F)F)(C1)C2 ZINC000911803658 639826103 /nfs/dbraw/zinc/82/61/03/639826103.db2.gz TYDOYRUYYDSKJM-UHFFFAOYSA-N -2 3 235.186 0.554 20 0 BCADHL CC(C)[C@@H](CO)O[N-]C(=O)CCCCC(=O)[O-] ZINC000911812021 639834356 /nfs/dbraw/zinc/83/43/56/639834356.db2.gz GSSVGOXPHPEXDW-SECBINFHSA-N -2 3 247.291 0.696 20 0 BCADHL CC(C)C(=O)[N-][N-]S(=O)(=O)c1cccs1 ZINC000016097445 642960945 /nfs/dbraw/zinc/96/09/45/642960945.db2.gz BPLIUTICLUEPGT-UHFFFAOYSA-N -2 3 248.329 0.714 20 0 BCADHL Cc1ccc(C(=O)N(C)CC(=O)[O-])c([O-])c1 ZINC000019472699 178375949 /nfs/dbraw/zinc/37/59/49/178375949.db2.gz FLTOAQDBGDUGON-UHFFFAOYSA-N -2 3 223.228 0.857 20 0 BCADHL C[C@@H](CC(=O)[O-])NC(=O)c1ccc2n[n-]nc2c1 ZINC000037457696 343345979 /nfs/dbraw/zinc/34/59/79/343345979.db2.gz MUYOZFQADGIALI-LURJTMIESA-N -2 3 248.242 0.551 20 0 BCADHL CC(C)[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000216771105 345744480 /nfs/dbraw/zinc/74/44/80/345744480.db2.gz MTYUAMYBZSIEDZ-UHFFFAOYSA-N -2 3 233.245 0.665 20 0 BCADHL CC[C@@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000148243804 345719004 /nfs/dbraw/zinc/71/90/04/345719004.db2.gz CODNYYWHCGRQCI-ZCFIWIBFSA-N -2 3 233.245 0.421 20 0 BCADHL O=C([O-])CCC[N-]S(=O)(=O)c1ccco1 ZINC000148244453 345719524 /nfs/dbraw/zinc/71/95/24/345719524.db2.gz NZBACTXQNXSDNW-UHFFFAOYSA-N -2 3 233.245 0.423 20 0 BCADHL O=C([O-])[C@@H]([N-]S(=O)(=O)c1ccco1)C1CC1 ZINC000381511590 346215729 /nfs/dbraw/zinc/21/57/29/346215729.db2.gz RDMQKZIRZWIRIP-QMMMGPOBSA-N -2 3 245.256 0.421 20 0 BCADHL Cc1cccc(C(=O)NCC(=O)[O-])c1[O-] ZINC000019487995 179014435 /nfs/dbraw/zinc/01/44/35/179014435.db2.gz DBLXRUODERCMMN-UHFFFAOYSA-N -2 3 209.201 0.515 20 0 BCADHL O=C([O-])CCCCN=c1ncnc2[nH][n-]cc1-2 ZINC000668161416 538040605 /nfs/dbraw/zinc/04/06/05/538040605.db2.gz DKOAYHLFKVQNSI-UHFFFAOYSA-N -2 3 235.247 0.393 20 0 BCADHL O=C([O-])CCSc1nc2[nH]ncc2c(=O)[n-]1 ZINC000309534019 350706847 /nfs/dbraw/zinc/70/68/47/350706847.db2.gz CIYMIHKVFLCZAV-UHFFFAOYSA-N -2 3 240.244 0.625 20 0 BCADHL CN(CC(=O)[O-])C(=O)c1ccc2n[n-]nc2c1 ZINC000037448043 358474314 /nfs/dbraw/zinc/47/43/14/358474314.db2.gz UOGHELXXRADGKM-UHFFFAOYSA-N -2 3 234.215 0.115 20 0 BCADHL CC[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC000583021286 357451382 /nfs/dbraw/zinc/45/13/82/357451382.db2.gz BWGDGSRZPJQJIF-UHFFFAOYSA-N -2 3 236.274 0.140 20 0 BCADHL CC[C@@](C)([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000579226537 366737819 /nfs/dbraw/zinc/73/78/19/366737819.db2.gz QQIHOOICURVSSM-SECBINFHSA-N -2 3 247.272 0.811 20 0 BCADHL CC[C@@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000035409848 385000302 /nfs/dbraw/zinc/00/03/02/385000302.db2.gz ILYBTGYLZCSBTP-MRVPVSSYSA-N -2 3 223.228 0.985 20 0 BCADHL O=C(Nc1nnn[n-]1)c1ccc(Cl)cc1[O-] ZINC000039350348 385135236 /nfs/dbraw/zinc/13/52/36/385135236.db2.gz UKWPYCKJBKZQPD-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(Nc1nn[n-]n1)c1ccc(Cl)cc1[O-] ZINC000039350348 385135244 /nfs/dbraw/zinc/13/52/44/385135244.db2.gz UKWPYCKJBKZQPD-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL C[C@@H](C(=O)[O-])N(C)C(=O)c1ccccc1[O-] ZINC000054050808 385428624 /nfs/dbraw/zinc/42/86/24/385428624.db2.gz VVTKEMNDDLEYJD-ZETCQYMHSA-N -2 3 223.228 0.937 20 0 BCADHL C[C@@H](NC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000037434835 387562880 /nfs/dbraw/zinc/56/28/80/387562880.db2.gz HRGDEUKOCRTSGO-RXMQYKEDSA-N -2 3 234.215 0.161 20 0 BCADHL C[C@@H](C[N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000277234546 388352061 /nfs/dbraw/zinc/35/20/61/388352061.db2.gz JOEGRNFSNUAVJV-LURJTMIESA-N -2 3 233.245 0.279 20 0 BCADHL C[C@H](C[N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000277234551 388352083 /nfs/dbraw/zinc/35/20/83/388352083.db2.gz JOEGRNFSNUAVJV-ZCFIWIBFSA-N -2 3 233.245 0.279 20 0 BCADHL CC(C)Sc1nc([N-]S(C)(=O)=O)n[n-]1 ZINC000163399458 388361613 /nfs/dbraw/zinc/36/16/13/388361613.db2.gz AJYHFVFOYWFFKW-UHFFFAOYSA-N -2 3 236.322 0.677 20 0 BCADHL O=C(Nc1ccc([O-])cc1F)c1n[nH]c(=O)[n-]1 ZINC000541171141 388842237 /nfs/dbraw/zinc/84/22/37/388842237.db2.gz YZSVDIGPMTUADR-UHFFFAOYSA-N -2 3 238.178 0.607 20 0 BCADHL Cc1oc(S(=O)(=O)[N-]C(C)C)cc1C(=O)[O-] ZINC000564922651 388897807 /nfs/dbraw/zinc/89/78/07/388897807.db2.gz AOGUZEXNXFMOAO-UHFFFAOYSA-N -2 3 247.272 0.973 20 0 BCADHL Cc1cc(C(=O)N=c2[n-]ncn2C)ccc1[O-] ZINC000382383705 397944885 /nfs/dbraw/zinc/94/48/85/397944885.db2.gz MADIZGXQNNCPEF-UHFFFAOYSA-N -2 3 232.243 0.503 20 0 BCADHL O=C([O-])CCCCC(=O)Nc1ccncc1[O-] ZINC000656232257 411215337 /nfs/dbraw/zinc/21/53/37/411215337.db2.gz XLVJBVLSRIAKSP-UHFFFAOYSA-N -2 3 238.243 0.793 20 0 BCADHL CC(C)(C)CN(CC(=O)[O-])CC(=O)[O-] ZINC000083409658 487908277 /nfs/dbraw/zinc/90/82/77/487908277.db2.gz CEGYBGAZTUPHKE-UHFFFAOYSA-N -2 3 203.238 0.504 20 0 BCADHL CC[C@@H]([N-]S(=O)(=O)c1ccc(C)o1)C(=O)[O-] ZINC000570071919 323049241 /nfs/dbraw/zinc/04/92/41/323049241.db2.gz XKIZJMFZBZUAJV-SSDOTTSWSA-N -2 3 247.272 0.730 20 0 BCADHL C[C@@H]([N-]S(=O)(=O)c1ccco1)[C@H](C)C(=O)[O-] ZINC000563791817 323177982 /nfs/dbraw/zinc/17/79/82/323177982.db2.gz QOVKRWNOIILIKK-NKWVEPMBSA-N -2 3 247.272 0.667 20 0 BCADHL O=C([O-])CCCS(=O)(=O)[N-]CC(F)F ZINC000147251381 582868570 /nfs/dbraw/zinc/86/85/70/582868570.db2.gz HNHTZCJRQQZUDU-UHFFFAOYSA-N -2 3 231.220 0.036 20 0 BCADHL C[C@H](OC(=O)c1ccc([O-])cc1O)C(=O)[O-] ZINC000737703935 583636626 /nfs/dbraw/zinc/63/66/26/583636626.db2.gz HKNHGFAYLOCDOC-YFKPBYRVSA-N -2 3 226.184 0.728 20 0 BCADHL O=C(CCC(F)F)NCc1nc([O-])cc(=O)[n-]1 ZINC000898755110 584157448 /nfs/dbraw/zinc/15/74/48/584157448.db2.gz LWYQUXDZJSDUKS-UHFFFAOYSA-N -2 3 247.201 0.549 20 0 BCADHL O=C(CCC1CC1)NCc1nc([O-])cc(=O)[n-]1 ZINC000898756523 584157550 /nfs/dbraw/zinc/15/75/50/584157550.db2.gz KRDYDJGCFZMZFZ-UHFFFAOYSA-N -2 3 237.259 0.694 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@H]1[C@@H]2CCC[C@@H]21 ZINC000898757118 584157627 /nfs/dbraw/zinc/15/76/27/584157627.db2.gz PCGZLEGDCXRCMP-IIDWOEFGSA-N -2 3 249.270 0.550 20 0 BCADHL CCO[N-]C(=O)CCSCC(=O)[O-] ZINC000737179636 585027008 /nfs/dbraw/zinc/02/70/08/585027008.db2.gz OZUUHODZRAOEPI-UHFFFAOYSA-N -2 3 207.251 0.262 20 0 BCADHL O=C(Nc1nnn[n-]1)c1cc2occc2[n-]1 ZINC000750879946 585220647 /nfs/dbraw/zinc/22/06/47/585220647.db2.gz MUENCYSMEBEBBP-UHFFFAOYSA-N -2 3 218.176 0.526 20 0 BCADHL O=C([N-]OC1CCCC1)c1n[nH]c(=O)[n-]1 ZINC000775618691 585681704 /nfs/dbraw/zinc/68/17/04/585681704.db2.gz VZIJDNYFOYBYKF-UHFFFAOYSA-N -2 3 212.209 0.114 20 0 BCADHL Cc1cc(C(=O)OCc2n[nH]c(=O)[n-]2)ccc1[O-] ZINC000778851612 585741673 /nfs/dbraw/zinc/74/16/73/585741673.db2.gz BXUAWPAPKNXCDY-UHFFFAOYSA-N -2 3 249.226 0.881 20 0 BCADHL O=C([N-]OC1CCCCC1)c1n[nH]c(=O)[n-]1 ZINC000779486808 585755938 /nfs/dbraw/zinc/75/59/38/585755938.db2.gz DDEPBMSFJKWXBM-UHFFFAOYSA-N -2 3 226.236 0.504 20 0 BCADHL O=C([O-])CNC(=O)NCc1ccc([O-])c(F)c1 ZINC000780685982 585783088 /nfs/dbraw/zinc/78/30/88/585783088.db2.gz HLKOIZXRBRLLMQ-UHFFFAOYSA-N -2 3 242.206 0.415 20 0 BCADHL CC[C@H](C)[C@H](NCc1n[nH]c(=O)[n-]1)C(=O)[O-] ZINC000820465684 587050328 /nfs/dbraw/zinc/05/03/28/587050328.db2.gz PZKYJWRSSOFQSA-FSPLSTOPSA-N -2 3 228.252 0.099 20 0 BCADHL CCC(=O)Nc1cc(-c2nn[n-]n2)ccc1[O-] ZINC000820836519 587075827 /nfs/dbraw/zinc/07/58/27/587075827.db2.gz AWUAIYIJFQHLAU-UHFFFAOYSA-N -2 3 233.231 0.921 20 0 BCADHL Cc1cc([O-])ccc1C(=O)OCC(=O)[O-] ZINC000821045844 587090965 /nfs/dbraw/zinc/09/09/65/587090965.db2.gz IEMQOVWVAIZQIX-UHFFFAOYSA-N -2 3 210.185 0.942 20 0 BCADHL C[C@H](CC(=O)[N-]O[C@@H]1CCCCO1)NC(=O)[O-] ZINC000824679797 587281894 /nfs/dbraw/zinc/28/18/94/587281894.db2.gz NQRAUPSRYAJOSK-VXNVDRBHSA-N -2 3 246.263 0.607 20 0 BCADHL C[C@H](CC(=O)Nc1ccncc1[O-])NC(=O)[O-] ZINC000824710949 587283953 /nfs/dbraw/zinc/28/39/53/587283953.db2.gz OAOBRWCGNDMSEF-ZCFIWIBFSA-N -2 3 239.231 0.194 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)[N-]O[C@H]1CCCCO1 ZINC000827303255 587375932 /nfs/dbraw/zinc/37/59/32/587375932.db2.gz CJJAFRKVMNWGBA-CBAPKCEASA-N -2 3 231.248 0.672 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)[N-]O[C@@H]1CCCCO1 ZINC000827303257 587376080 /nfs/dbraw/zinc/37/60/80/587376080.db2.gz CJJAFRKVMNWGBA-VXNVDRBHSA-N -2 3 231.248 0.672 20 0 BCADHL CCCCC[C@@H](NC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000829326758 587492732 /nfs/dbraw/zinc/49/27/32/587492732.db2.gz QNYHEWXLXHEKNV-SSDOTTSWSA-N -2 3 240.263 0.568 20 0 BCADHL CCCCC[C@@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000829326758 587492734 /nfs/dbraw/zinc/49/27/34/587492734.db2.gz QNYHEWXLXHEKNV-SSDOTTSWSA-N -2 3 240.263 0.568 20 0 BCADHL CCCCC[C@@H](NC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000829326758 587492736 /nfs/dbraw/zinc/49/27/36/587492736.db2.gz QNYHEWXLXHEKNV-SSDOTTSWSA-N -2 3 240.263 0.568 20 0 BCADHL O=C(CC1CN(C(=O)[O-])C1)[N-]C1=NCCS1 ZINC000831354890 587601019 /nfs/dbraw/zinc/60/10/19/587601019.db2.gz FAJXQSWPHWBVBT-UHFFFAOYSA-N -2 3 243.288 0.205 20 0 BCADHL CC(C)([N-]S(=O)(=O)c1ccccn1)C(=O)[O-] ZINC000833460674 587715906 /nfs/dbraw/zinc/71/59/06/587715906.db2.gz LUCGBCAKQXOPPJ-UHFFFAOYSA-N -2 3 244.272 0.223 20 0 BCADHL CC(C)CO[N-]C(=O)CCCNC(=O)[O-] ZINC000833487459 587717265 /nfs/dbraw/zinc/71/72/65/587717265.db2.gz FBQUMCNJKLWNPJ-UHFFFAOYSA-N -2 3 218.253 0.738 20 0 BCADHL CC(C)OCCO[N-]C(=O)c1cc(=O)[n-]cn1 ZINC000861794087 589178507 /nfs/dbraw/zinc/17/85/07/589178507.db2.gz JHMCLMMYMPORAS-UHFFFAOYSA-N -2 3 241.247 0.269 20 0 BCADHL CC[C@@H](C)CO[N-]C(=O)c1cc(=O)[n-]cn1 ZINC000861808289 589178992 /nfs/dbraw/zinc/17/89/92/589178992.db2.gz GNQALCQWXJVGAU-SSDOTTSWSA-N -2 3 225.248 0.890 20 0 BCADHL O=C([N-]OC1CCC1)c1cc(=O)[n-]cn1 ZINC000861880699 589181699 /nfs/dbraw/zinc/18/16/99/589181699.db2.gz HLRPYXJROGVABX-UHFFFAOYSA-N -2 3 209.205 0.396 20 0 BCADHL Cc1cnc(C(=O)[N-]N2CCOC2=O)c([O-])c1 ZINC000862703225 589234909 /nfs/dbraw/zinc/23/49/09/589234909.db2.gz UOCLPIHRMIQHCE-UHFFFAOYSA-N -2 3 237.215 0.193 20 0 BCADHL C[C@@H](NC(=O)c1cccc([O-])c1)C(=O)[O-] ZINC000021951278 590261149 /nfs/dbraw/zinc/26/11/49/590261149.db2.gz IJNXADVFECOWAE-ZCFIWIBFSA-N -2 3 209.201 0.595 20 0 BCADHL CC(C)(CCC(=O)[O-])NC(=O)c1cn[n-]n1 ZINC000070842089 596962688 /nfs/dbraw/zinc/96/26/88/596962688.db2.gz ALXUVXRNBDYWNZ-UHFFFAOYSA-N -2 3 226.236 0.178 20 0 BCADHL O=C([O-])[C@H]1CCC[C@@H](C(=O)Nc2nnn[n-]2)C1 ZINC000709776193 600958466 /nfs/dbraw/zinc/95/84/66/600958466.db2.gz HQQFBBYXFHBRBH-RITPCOANSA-N -2 3 239.235 0.029 20 0 BCADHL CCCN(CC(=O)[O-])Cc1nc(C)cc(=O)[n-]1 ZINC000700441423 604965643 /nfs/dbraw/zinc/96/56/43/604965643.db2.gz SNFWXEAVAVCVMS-UHFFFAOYSA-N -2 3 239.275 0.787 20 0 BCADHL CC(C)(O)CO[N-]C(=O)C12CC(C(=O)[O-])(C1)C2 ZINC000911807516 639828785 /nfs/dbraw/zinc/82/87/85/639828785.db2.gz MOJMSCRNAQNQDB-UHFFFAOYSA-N -2 3 243.259 0.060 20 0 BCADHL CC(C)(O)CO[N-]C(=O)CC(C)(C)CC(=O)[O-] ZINC000911808487 639829351 /nfs/dbraw/zinc/82/93/51/639829351.db2.gz QWYWXXYNGFRSHZ-UHFFFAOYSA-N -2 3 247.291 0.696 20 0 BCADHL CCCO[N-]C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1 ZINC000911810991 639833050 /nfs/dbraw/zinc/83/30/50/639833050.db2.gz ZNVIBBOCGREIBY-DTWKUNHWSA-N -2 3 245.275 0.714 20 0 BCADHL COCCO[N-]C(=O)C[C@@H](C)CC(=O)[O-] ZINC000134228310 711492246 /nfs/dbraw/zinc/49/22/46/711492246.db2.gz KJDFDVDZJACAPK-SSDOTTSWSA-N -2 3 219.237 0.182 20 0 BCADHL COCCO[N-]C(=O)CC(C)(C)CC(=O)[O-] ZINC000134228265 711492336 /nfs/dbraw/zinc/49/23/36/711492336.db2.gz MYERSIKPJMGWKW-UHFFFAOYSA-N -2 3 233.264 0.572 20 0 BCADHL C[C@H](CC(=O)[O-])NC(=O)c1ccccc1[O-] ZINC000037458039 342931875 /nfs/dbraw/zinc/93/18/75/342931875.db2.gz SZNDOMKZQPSFIX-SSDOTTSWSA-N -2 3 223.228 0.985 20 0 BCADHL CN(CCC(=O)[O-])C(=O)c1ccc2n[n-]nc2c1 ZINC000037932098 343361686 /nfs/dbraw/zinc/36/16/86/343361686.db2.gz PANQTSOGWFOQTM-UHFFFAOYSA-N -2 3 248.242 0.505 20 0 BCADHL CC[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000215673151 345742857 /nfs/dbraw/zinc/74/28/57/345742857.db2.gz BKZCOGZPKSLLBG-UHFFFAOYSA-N -2 3 219.218 0.276 20 0 BCADHL CCOC(=O)c1nc([N-]S(=O)(=O)CC)c[n-]1 ZINC000585731029 345985694 /nfs/dbraw/zinc/98/56/94/345985694.db2.gz ZTOYMFFIOSIVPQ-UHFFFAOYSA-N -2 3 247.276 0.348 20 0 BCADHL Cc1cccc(C(=O)N(C)CC(=O)[O-])c1[O-] ZINC000019515120 179003847 /nfs/dbraw/zinc/00/38/47/179003847.db2.gz HCHUDYNKADUAEU-UHFFFAOYSA-N -2 3 223.228 0.857 20 0 BCADHL Cc1cccc(F)c1S(=O)(=O)[N-]CC(=O)[O-] ZINC000309621230 179110547 /nfs/dbraw/zinc/11/05/47/179110547.db2.gz PCJAFHBZLZADDE-UHFFFAOYSA-N -2 3 247.247 0.497 20 0 BCADHL CC(=O)c1ccc([O-])c(NC(=O)c2c[n-]nn2)c1 ZINC000436872587 201339345 /nfs/dbraw/zinc/33/93/45/201339345.db2.gz QQCLVBNQVGZHCA-UHFFFAOYSA-N -2 3 246.226 0.965 20 0 BCADHL CC(=O)c1ccc([O-])c(NC(=O)c2cnn[n-]2)c1 ZINC000436872587 201339347 /nfs/dbraw/zinc/33/93/47/201339347.db2.gz QQCLVBNQVGZHCA-UHFFFAOYSA-N -2 3 246.226 0.965 20 0 BCADHL CC(=O)c1ccc([O-])c(NC(=O)c2cn[n-]n2)c1 ZINC000436872587 201339350 /nfs/dbraw/zinc/33/93/50/201339350.db2.gz QQCLVBNQVGZHCA-UHFFFAOYSA-N -2 3 246.226 0.965 20 0 BCADHL Cc1nc(=NCCCc2c[n-][nH]c2=O)s[n-]1 ZINC000631359978 372313365 /nfs/dbraw/zinc/31/33/65/372313365.db2.gz BFSWJERNEMXLQU-ZETCQYMHSA-N -2 3 239.304 0.192 20 0 BCADHL O=C([O-])C1(NC(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000131658457 182088270 /nfs/dbraw/zinc/08/82/70/182088270.db2.gz LVLAJOAXSVIJCX-UHFFFAOYSA-N -2 3 246.226 0.305 20 0 BCADHL CC(C)(C[N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000276773953 384523485 /nfs/dbraw/zinc/52/34/85/384523485.db2.gz CCVJZPAFXKTYSR-UHFFFAOYSA-N -2 3 247.272 0.669 20 0 BCADHL C[C@@H](C[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000054333773 385568935 /nfs/dbraw/zinc/56/89/35/385568935.db2.gz NDTJMZCIOZFDHC-LURJTMIESA-N -2 3 249.313 0.747 20 0 BCADHL CCc1n[n-]c([N-]C(=O)c2cnns2)n1 ZINC000182288625 385621595 /nfs/dbraw/zinc/62/15/95/385621595.db2.gz VEPDEFHNYDCXHW-UHFFFAOYSA-N -2 3 224.249 0.471 20 0 BCADHL O=C([O-])[C@@H]1C[C@H]1C(=O)NCc1ncccc1[O-] ZINC000647738809 385895384 /nfs/dbraw/zinc/89/53/84/385895384.db2.gz FZLWCLIBZAWMGN-RNFRBKRXSA-N -2 3 236.227 0.124 20 0 BCADHL CCO[N-]C(=O)CNC(=O)c1cccc([O-])c1 ZINC000274551870 386119125 /nfs/dbraw/zinc/11/91/25/386119125.db2.gz XWYSWNSCNBMYEJ-UHFFFAOYSA-N -2 3 238.243 0.190 20 0 BCADHL C[C@@H](CC(=O)[O-])N=c1ncnc2[nH][n-]cc1-2 ZINC000416424346 386300621 /nfs/dbraw/zinc/30/06/21/386300621.db2.gz CDHKJXLTGHPVRN-YFKPBYRVSA-N -2 3 221.220 0.002 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-][C@H](C)CC(=O)[O-])o1 ZINC000417420779 387068008 /nfs/dbraw/zinc/06/80/08/387068008.db2.gz KPGYBDWHZJRKCI-ZCFIWIBFSA-N -2 3 247.272 0.730 20 0 BCADHL O=C(NCc1n[nH]c(=O)[n-]1)c1ccccc1[O-] ZINC000392691221 387273086 /nfs/dbraw/zinc/27/30/86/387273086.db2.gz VVASYHXARGAELC-UHFFFAOYSA-N -2 3 234.215 0.146 20 0 BCADHL O=C(NCCc1nc(=O)o[n-]1)c1cccc([O-])c1 ZINC000392169176 387920212 /nfs/dbraw/zinc/92/02/12/387920212.db2.gz MJVXKSZCIHXGHI-UHFFFAOYSA-N -2 3 249.226 0.041 20 0 BCADHL O=C(Nc1nnn[n-]1)c1cc([O-])ccc1Cl ZINC000340474793 398129905 /nfs/dbraw/zinc/12/99/05/398129905.db2.gz XTAPYTPJBSAZBD-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(Nc1nn[n-]n1)c1cc([O-])ccc1Cl ZINC000340474793 398129909 /nfs/dbraw/zinc/12/99/09/398129909.db2.gz XTAPYTPJBSAZBD-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL COCCS(=O)(=O)[N-]c1cc(F)ccc1[O-] ZINC000082879257 174373335 /nfs/dbraw/zinc/37/33/35/174373335.db2.gz ASPMFVRERJULOL-UHFFFAOYSA-N -2 3 249.263 0.919 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-]C2(C(=O)[O-])CC2)o1 ZINC000564727286 323010599 /nfs/dbraw/zinc/01/05/99/323010599.db2.gz ZXYVTSVSBSADLF-UHFFFAOYSA-N -2 3 245.256 0.484 20 0 BCADHL C[C@H]([N-]S(=O)(=O)c1ccco1)[C@H](C)C(=O)[O-] ZINC000563791816 323177995 /nfs/dbraw/zinc/17/79/95/323177995.db2.gz QOVKRWNOIILIKK-BQBZGAKWSA-N -2 3 247.272 0.667 20 0 BCADHL CC(C)=CC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898754369 584157075 /nfs/dbraw/zinc/15/70/75/584157075.db2.gz UXYLXUZSDIRTHV-UHFFFAOYSA-N -2 3 223.232 0.470 20 0 BCADHL CC(F)(F)CC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898757957 584157224 /nfs/dbraw/zinc/15/72/24/584157224.db2.gz VRCFSFJTDYNORN-UHFFFAOYSA-N -2 3 247.201 0.549 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@H]1C[C@H]2C[C@H]2C1 ZINC000898755728 584157347 /nfs/dbraw/zinc/15/73/47/584157347.db2.gz WXGGFYWQKMWLDR-JIGDXULJSA-N -2 3 249.270 0.550 20 0 BCADHL CSCCC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898750945 584157352 /nfs/dbraw/zinc/15/73/52/584157352.db2.gz KDXNRVYQOBBVNN-UHFFFAOYSA-N -2 3 243.288 0.257 20 0 BCADHL CC[C@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898749605 584157484 /nfs/dbraw/zinc/15/74/84/584157484.db2.gz CIGOKAFMQCDVNF-LURJTMIESA-N -2 3 225.248 0.550 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@H]1CC12CCC2 ZINC000898755940 584157490 /nfs/dbraw/zinc/15/74/90/584157490.db2.gz FSUKBNVAUHMIKW-SSDOTTSWSA-N -2 3 249.270 0.694 20 0 BCADHL CC(=CC(=O)NCc1nc([O-])cc(=O)[n-]1)C1CC1 ZINC000898754904 584157543 /nfs/dbraw/zinc/15/75/43/584157543.db2.gz ZNOCAEVODKEOJO-DAXSKMNVSA-N -2 3 249.270 0.860 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)C1(C2CC2)CC1 ZINC000898754130 584157578 /nfs/dbraw/zinc/15/75/78/584157578.db2.gz FUEUADSMTLEJDZ-UHFFFAOYSA-N -2 3 249.270 0.694 20 0 BCADHL CC(C)[C@H](F)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898757647 584157593 /nfs/dbraw/zinc/15/75/93/584157593.db2.gz SNILMEBKKIOZJI-VIFPVBQESA-N -2 3 243.238 0.498 20 0 BCADHL CO[C@@H](C(=O)[O-])C(=O)Nc1ccc(C)cc1[O-] ZINC000901605020 584468865 /nfs/dbraw/zinc/46/88/65/584468865.db2.gz JENOIFZLJBQMIK-SECBINFHSA-N -2 3 239.227 0.739 20 0 BCADHL C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)Nc1ncccc1[O-] ZINC000901984040 584509488 /nfs/dbraw/zinc/50/94/88/584509488.db2.gz YIJOHIOKOICSBZ-KBUNVGBDSA-N -2 3 236.227 0.837 20 0 BCADHL CC(C)(NC(=O)c1cc(F)c[n-]c1=O)C(=O)[O-] ZINC000902202544 584538009 /nfs/dbraw/zinc/53/80/09/584538009.db2.gz HZFSMLFZKUKLGR-UHFFFAOYSA-N -2 3 242.206 0.519 20 0 BCADHL CCCS(=O)(=O)[N-]c1n[n-]c(C(F)F)n1 ZINC000903150824 584732187 /nfs/dbraw/zinc/73/21/87/584732187.db2.gz XSNPTHQEDVIDIB-UHFFFAOYSA-N -2 3 240.235 0.894 20 0 BCADHL O=C([O-])[C@@H]1CC[C@@H]1[N-]S(=O)(=O)c1ccco1 ZINC000903522964 584781248 /nfs/dbraw/zinc/78/12/48/584781248.db2.gz AMVQSBJARGFOMD-RQJHMYQMSA-N -2 3 245.256 0.421 20 0 BCADHL CSc1n[n-]c(NC(=O)[C@H]2C[C@H]2C(=O)[O-])n1 ZINC000738215777 585041903 /nfs/dbraw/zinc/04/19/03/585041903.db2.gz RBJZUQUQKPTXCQ-IUYQGCFVSA-N -2 3 242.260 0.186 20 0 BCADHL CSc1nc(NC(=O)[C@H]2C[C@H]2C(=O)[O-])n[n-]1 ZINC000738215777 585041904 /nfs/dbraw/zinc/04/19/04/585041904.db2.gz RBJZUQUQKPTXCQ-IUYQGCFVSA-N -2 3 242.260 0.186 20 0 BCADHL Cc1cc(=O)[n-]c(CSc2n[nH]c(=O)[n-]2)n1 ZINC000772226004 585610411 /nfs/dbraw/zinc/61/04/11/585610411.db2.gz MBQSHCCJEJVFHC-UHFFFAOYSA-N -2 3 239.260 0.607 20 0 BCADHL COCCO[N-]C(=O)c1c(F)ccc([O-])c1F ZINC000809709192 586513775 /nfs/dbraw/zinc/51/37/75/586513775.db2.gz LTABNTDHLYOVTL-UHFFFAOYSA-N -2 3 247.197 0.978 20 0 BCADHL COc1cc(C(=O)OCC(=O)[O-])ccc1[O-] ZINC000818557954 586900609 /nfs/dbraw/zinc/90/06/09/586900609.db2.gz HOZKFLUWKHVATO-UHFFFAOYSA-N -2 3 226.184 0.642 20 0 BCADHL O=C([O-])CCNC(=O)/C=C\c1cncc([O-])c1 ZINC000821524848 587125715 /nfs/dbraw/zinc/12/57/15/587125715.db2.gz CJLNVAVJTHSUJA-UPHRSURJSA-N -2 3 236.227 0.391 20 0 BCADHL O=Cc1n[n-]c2cc(C(=O)OCC(=O)[O-])ccc12 ZINC000821554001 587128010 /nfs/dbraw/zinc/12/80/10/587128010.db2.gz BGPSDOLXVULJQR-UHFFFAOYSA-N -2 3 248.194 0.617 20 0 BCADHL O=C(CCCc1nnn[n-]1)[N-]OC1CCC1 ZINC000823301208 587214484 /nfs/dbraw/zinc/21/44/84/587214484.db2.gz AXHKAGQNIXFEML-UHFFFAOYSA-N -2 3 225.252 0.123 20 0 BCADHL O=C(CCCc1nn[n-]n1)[N-]OC1CCC1 ZINC000823301208 587214485 /nfs/dbraw/zinc/21/44/85/587214485.db2.gz AXHKAGQNIXFEML-UHFFFAOYSA-N -2 3 225.252 0.123 20 0 BCADHL O=C([O-])NCCCC(=O)Nc1ccncc1[O-] ZINC000832609315 587669513 /nfs/dbraw/zinc/66/95/13/587669513.db2.gz VDNLERWMQBUBQY-UHFFFAOYSA-N -2 3 239.231 0.195 20 0 BCADHL CO[N-]C(=O)CNC(=O)c1cc(C)ccc1[O-] ZINC000832773652 587687983 /nfs/dbraw/zinc/68/79/83/587687983.db2.gz XSHUACUJHYFFQI-UHFFFAOYSA-N -2 3 238.243 0.108 20 0 BCADHL O=C([O-])NCCCNC(=O)c1cccc([O-])c1 ZINC000834237505 587749714 /nfs/dbraw/zinc/74/97/14/587749714.db2.gz LKMWEFAPPDTCQB-UHFFFAOYSA-N -2 3 238.243 0.780 20 0 BCADHL O=C([O-])[C@H](F)C[N-]S(=O)(=O)CC1CCC1 ZINC000837295698 587864266 /nfs/dbraw/zinc/86/42/66/587864266.db2.gz CUQYTMOCQRBNSY-SSDOTTSWSA-N -2 3 239.268 0.129 20 0 BCADHL COCCO[N-]C(=O)Cc1cncc([O-])c1 ZINC000848371916 588374389 /nfs/dbraw/zinc/37/43/89/588374389.db2.gz CJBPPGHKDBYQJH-UHFFFAOYSA-N -2 3 226.232 0.024 20 0 BCADHL CC(C)O[N-]C(=O)Cc1cncc([O-])c1 ZINC000848386875 588376201 /nfs/dbraw/zinc/37/62/01/588376201.db2.gz YRRZZSITYZCSTH-UHFFFAOYSA-N -2 3 210.233 0.786 20 0 BCADHL O=C(CCc1nn[n-]n1)[N-]OC1CCCCC1 ZINC000867548006 589525188 /nfs/dbraw/zinc/52/51/88/589525188.db2.gz MVRKGSPYSCHJKD-UHFFFAOYSA-N -2 3 239.279 0.513 20 0 BCADHL O=C(CCc1nnn[n-]1)[N-]OC1CCCCC1 ZINC000867548006 589525190 /nfs/dbraw/zinc/52/51/90/589525190.db2.gz MVRKGSPYSCHJKD-UHFFFAOYSA-N -2 3 239.279 0.513 20 0 BCADHL O=C([O-])c1ccoc1S(=O)(=O)[N-]CC1CC1 ZINC000871993902 589855369 /nfs/dbraw/zinc/85/53/69/589855369.db2.gz SVIDXVVSSVFBSR-UHFFFAOYSA-N -2 3 245.256 0.666 20 0 BCADHL CCO[N-]C(=O)CNc1cc(Cl)n[n-]c1=O ZINC000872586266 589954408 /nfs/dbraw/zinc/95/44/08/589954408.db2.gz DWJBLALEAONBMO-UHFFFAOYSA-N -2 3 246.654 0.315 20 0 BCADHL Cc1cc(=O)[n-]c(CN(C)[C@@H](C)C(=O)[O-])n1 ZINC000700436661 597126046 /nfs/dbraw/zinc/12/60/46/597126046.db2.gz SAMDLGDJZLVOAZ-ZETCQYMHSA-N -2 3 225.248 0.396 20 0 BCADHL O=C([O-])[C@@H]1C[C@@H]1C(=O)[N-]O[C@H]1CCCCO1 ZINC000739548600 600117162 /nfs/dbraw/zinc/11/71/62/600117162.db2.gz PJPBNSZVDZSREK-RNJXMRFFSA-N -2 3 229.232 0.282 20 0 BCADHL CC(C)(C)[C@@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000070841906 600644980 /nfs/dbraw/zinc/64/49/80/600644980.db2.gz OPYWXUQHHAKIDZ-LURJTMIESA-N -2 3 226.236 0.034 20 0 BCADHL CSc1nc(NC(=O)[C@H](C)CC(=O)[O-])n[n-]1 ZINC000832798184 602134201 /nfs/dbraw/zinc/13/42/01/602134201.db2.gz GOYLDKBVFBVPFV-SCSAIBSYSA-N -2 3 244.276 0.576 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)Nc1ncccc1[O-] ZINC000827324434 602295833 /nfs/dbraw/zinc/29/58/33/602295833.db2.gz FNUKCTXECWIMKJ-ZCFIWIBFSA-N -2 3 224.216 0.837 20 0 BCADHL CCO[N-]C(=O)CCC(C)(C)NC(=O)[O-] ZINC000739486908 602821375 /nfs/dbraw/zinc/82/13/75/602821375.db2.gz LNWBVDNYVLESFP-UHFFFAOYSA-N -2 3 218.253 0.881 20 0 BCADHL Cc1cc(=O)[n-]c(CN(C)CC(=O)[O-])n1 ZINC000700433054 604643716 /nfs/dbraw/zinc/64/37/16/604643716.db2.gz COVCRPBFRDKLPV-UHFFFAOYSA-N -2 3 211.221 0.007 20 0 BCADHL CCO[N-]C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1 ZINC000911797370 639818496 /nfs/dbraw/zinc/81/84/96/639818496.db2.gz BDRJRLDVNMMINL-JGVFFNPUSA-N -2 3 231.248 0.324 20 0 BCADHL CCO[N-]C(=O)Cc1cccc(C(=O)[O-])c1 ZINC000911797335 639818627 /nfs/dbraw/zinc/81/86/27/639818627.db2.gz AXMLOYQTKPKKAH-UHFFFAOYSA-N -2 3 223.228 0.995 20 0 BCADHL O=C([O-])[C@@H]1CC[C@@H]1C(=O)[N-]O[C@@H]1CCCCO1 ZINC000911798397 639821235 /nfs/dbraw/zinc/82/12/35/639821235.db2.gz FROYGBSULFXSGN-DJLDLDEBSA-N -2 3 243.259 0.672 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)[N-]OC[C@H]1CCOC1 ZINC000911802884 639824235 /nfs/dbraw/zinc/82/42/35/639824235.db2.gz LXEAYPNYCAGMKY-SFYZADRCSA-N -2 3 231.248 0.182 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)[N-]OC[C@@H]1CCOC1 ZINC000911802882 639824879 /nfs/dbraw/zinc/82/48/79/639824879.db2.gz LXEAYPNYCAGMKY-HTQZYQBOSA-N -2 3 231.248 0.182 20 0 BCADHL CCCO[N-]C(=O)CC1(C(=O)[O-])CCOCC1 ZINC000911809692 639830666 /nfs/dbraw/zinc/83/06/66/639830666.db2.gz OMJURBOJASAYJB-UHFFFAOYSA-N -2 3 245.275 0.716 20 0 BCADHL C[C@@H](C(=O)[O-])[C@H](C)[N-]S(=O)(=O)C(F)F ZINC000164871527 640511939 /nfs/dbraw/zinc/51/19/39/640511939.db2.gz RQASZLBGCPMLCR-DMTCNVIQSA-N -2 3 231.220 0.238 20 0 BCADHL C[C@@H](CC[N-]S(=O)(=O)C(F)F)C(=O)[O-] ZINC000087633238 640953083 /nfs/dbraw/zinc/95/30/83/640953083.db2.gz KNUPURHEKSQNFA-BYPYZUCNSA-N -2 3 231.220 0.239 20 0 BCADHL CC[C@@H](C[N-]S(=O)(=O)C(F)F)CC(=O)[O-] ZINC000087980891 641205025 /nfs/dbraw/zinc/20/50/25/641205025.db2.gz ZOYWNWOQEIHPHF-RXMQYKEDSA-N -2 3 245.247 0.629 20 0 BCADHL C[C@H](CC[N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000381192288 710608402 /nfs/dbraw/zinc/60/84/02/710608402.db2.gz ZANXOPDERGZEGY-SSDOTTSWSA-N -2 3 247.272 0.669 20 0 BCADHL C[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1cccs1 ZINC000036967082 342915422 /nfs/dbraw/zinc/91/54/22/342915422.db2.gz RJAKXNSNMVPEQC-ZCFIWIBFSA-N -2 3 249.313 0.890 20 0 BCADHL CN(CCC(=O)[O-])C(=O)c1ccccc1[O-] ZINC000037931222 343014077 /nfs/dbraw/zinc/01/40/77/343014077.db2.gz LZTDTAFKSODGNL-UHFFFAOYSA-N -2 3 223.228 0.939 20 0 BCADHL O=C([O-])C1(C(=O)Nc2ncccc2[O-])CC1 ZINC000576947193 365729340 /nfs/dbraw/zinc/72/93/40/365729340.db2.gz KRNDTIGGPKHKMR-UHFFFAOYSA-N -2 3 222.200 0.591 20 0 BCADHL CC[N-]S(=O)(=O)c1scnc1C(=O)[O-] ZINC000129336667 343176876 /nfs/dbraw/zinc/17/68/76/343176876.db2.gz HKAWLZHDSXXQLI-UHFFFAOYSA-N -2 3 236.274 0.140 20 0 BCADHL CS(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000095723116 136288941 /nfs/dbraw/zinc/28/89/41/136288941.db2.gz IHDSLHUBJLVYLS-UHFFFAOYSA-N -2 3 205.210 0.903 20 0 BCADHL CC(C)(NC(=O)c1ccccc1[O-])c1nnn[n-]1 ZINC000095204131 345682868 /nfs/dbraw/zinc/68/28/68/345682868.db2.gz FYKCGUQUSCLAMR-UHFFFAOYSA-N -2 3 247.258 0.570 20 0 BCADHL CC(C)(NC(=O)c1ccccc1[O-])c1nn[n-]n1 ZINC000095204131 345682870 /nfs/dbraw/zinc/68/28/70/345682870.db2.gz FYKCGUQUSCLAMR-UHFFFAOYSA-N -2 3 247.258 0.570 20 0 BCADHL CS(=O)(=O)[N-]c1cccc(C(=O)[O-])c1F ZINC000307547632 345810347 /nfs/dbraw/zinc/81/03/47/345810347.db2.gz TZWLIPWHBGASRT-UHFFFAOYSA-N -2 3 233.220 0.895 20 0 BCADHL Cc1nc(=NCCc2c(C)[n-][nH]c2=O)s[n-]1 ZINC000381528381 346257002 /nfs/dbraw/zinc/25/70/02/346257002.db2.gz XVFVWSFUJYXFNH-ZETCQYMHSA-N -2 3 239.304 0.192 20 0 BCADHL Cc1ccc([O-])c(C(=O)N(C)CC(=O)[O-])c1 ZINC000019384595 347320800 /nfs/dbraw/zinc/32/08/00/347320800.db2.gz GJPIKDYQDGAXSV-UHFFFAOYSA-N -2 3 223.228 0.857 20 0 BCADHL CCCC[C@H](NC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000070841921 350065408 /nfs/dbraw/zinc/06/54/08/350065408.db2.gz DMRHXYOPJUPGMO-LURJTMIESA-N -2 3 226.236 0.178 20 0 BCADHL CCCC[C@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000070841921 350065410 /nfs/dbraw/zinc/06/54/10/350065410.db2.gz DMRHXYOPJUPGMO-LURJTMIESA-N -2 3 226.236 0.178 20 0 BCADHL CCCC[C@H](NC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000070841921 350065413 /nfs/dbraw/zinc/06/54/13/350065413.db2.gz DMRHXYOPJUPGMO-LURJTMIESA-N -2 3 226.236 0.178 20 0 BCADHL Cc1nc(=NCc2cnc(C)[n-]c2=O)s[n-]1 ZINC000336705443 180148535 /nfs/dbraw/zinc/14/85/35/180148535.db2.gz PJIXYDLAPKRJJU-UHFFFAOYSA-N -2 3 237.288 0.685 20 0 BCADHL CN(C)S(=O)(=O)[N-]c1c([O-])cccc1F ZINC000608004239 352591431 /nfs/dbraw/zinc/59/14/31/352591431.db2.gz DFTMPNHSIROPCN-UHFFFAOYSA-N -2 3 234.252 0.750 20 0 BCADHL CCc1cc(=O)[n-]c(CN(C)[C@H](C)C(=O)[O-])n1 ZINC000564099847 358876988 /nfs/dbraw/zinc/87/69/88/358876988.db2.gz CSZTXGIAAKYKOW-SSDOTTSWSA-N -2 3 239.275 0.650 20 0 BCADHL O=C(NC1(c2nnn[n-]2)CC1)c1ccccc1[O-] ZINC000436985307 201341534 /nfs/dbraw/zinc/34/15/34/201341534.db2.gz CIASLXQZNQKYQB-UHFFFAOYSA-N -2 3 245.242 0.324 20 0 BCADHL O=C(NC1(c2nn[n-]n2)CC1)c1ccccc1[O-] ZINC000436985307 201341537 /nfs/dbraw/zinc/34/15/37/201341537.db2.gz CIASLXQZNQKYQB-UHFFFAOYSA-N -2 3 245.242 0.324 20 0 BCADHL Cc1ccc(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c1 ZINC000019480954 385239395 /nfs/dbraw/zinc/23/93/95/385239395.db2.gz LZPPVFPQSISPJS-ZETCQYMHSA-N -2 3 223.228 0.904 20 0 BCADHL CCC[C@H]([N-]C(=O)C(C)(F)F)c1nn[n-]n1 ZINC000294973799 385930357 /nfs/dbraw/zinc/93/03/57/385930357.db2.gz NFVTXWQGGTZLBV-YFKPBYRVSA-N -2 3 233.222 0.812 20 0 BCADHL Cc1[n-][nH]c(=O)c1NC(=O)c1ncccc1[O-] ZINC000647815888 385868114 /nfs/dbraw/zinc/86/81/14/385868114.db2.gz PMQLFAMFKNBBNV-UHFFFAOYSA-N -2 3 234.215 0.777 20 0 BCADHL COc1nnc(NC(=O)c2ncc(C)cc2[O-])[n-]1 ZINC000428047234 386510234 /nfs/dbraw/zinc/51/02/34/386510234.db2.gz IHCGULYUJLLBLN-UHFFFAOYSA-N -2 3 249.230 0.475 20 0 BCADHL COc1nc(NC(=O)c2ncc(C)cc2[O-])n[n-]1 ZINC000428047234 386510237 /nfs/dbraw/zinc/51/02/37/386510237.db2.gz IHCGULYUJLLBLN-UHFFFAOYSA-N -2 3 249.230 0.475 20 0 BCADHL COc1n[n-]c(NC(=O)c2ncc(C)cc2[O-])n1 ZINC000428047234 386510241 /nfs/dbraw/zinc/51/02/41/386510241.db2.gz IHCGULYUJLLBLN-UHFFFAOYSA-N -2 3 249.230 0.475 20 0 BCADHL C[C@@H]1CCCN(CC(=O)[O-])[C@H]1C(=O)[O-] ZINC000424265192 387946446 /nfs/dbraw/zinc/94/64/46/387946446.db2.gz JJRJOIBKDGELNQ-HTRCEHHLSA-N -2 3 201.222 0.256 20 0 BCADHL COc1nc(NC(=O)c2ccccc2[O-])n[n-]1 ZINC000127824021 388731496 /nfs/dbraw/zinc/73/14/96/388731496.db2.gz PMUNZOXXOXEWNO-UHFFFAOYSA-N -2 3 234.215 0.771 20 0 BCADHL COc1nnc(NC(=O)c2ccccc2[O-])[n-]1 ZINC000127824021 388731497 /nfs/dbraw/zinc/73/14/97/388731497.db2.gz PMUNZOXXOXEWNO-UHFFFAOYSA-N -2 3 234.215 0.771 20 0 BCADHL COc1n[n-]c(NC(=O)c2ccccc2[O-])n1 ZINC000127824021 388731499 /nfs/dbraw/zinc/73/14/99/388731499.db2.gz PMUNZOXXOXEWNO-UHFFFAOYSA-N -2 3 234.215 0.771 20 0 BCADHL COc1cccc(C(=O)NCC(=O)[O-])c1[O-] ZINC000019477757 175244703 /nfs/dbraw/zinc/24/47/03/175244703.db2.gz VXCNOESGQRDHTA-UHFFFAOYSA-N -2 3 225.200 0.215 20 0 BCADHL COc1nc([N-]C(=O)c2nnc(C)s2)n[n-]1 ZINC000613195576 487671893 /nfs/dbraw/zinc/67/18/93/487671893.db2.gz JGFBLPFVHDMTGS-UHFFFAOYSA-N -2 3 240.248 0.226 20 0 BCADHL CC(C)(CC(=O)[O-])[N-]S(=O)(=O)c1ccco1 ZINC000309616099 323433056 /nfs/dbraw/zinc/43/30/56/323433056.db2.gz NWTQNRNAZACSMJ-UHFFFAOYSA-N -2 3 247.272 0.811 20 0 BCADHL COCCS(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000158860442 326344880 /nfs/dbraw/zinc/34/48/80/326344880.db2.gz NCTLEIOIVGNIRF-UHFFFAOYSA-N -2 3 249.263 0.919 20 0 BCADHL COc1nc([N-]C(=O)c2nccs2)n[n-]1 ZINC000683631582 488204128 /nfs/dbraw/zinc/20/41/28/488204128.db2.gz UGJRQEBTISHOFK-UHFFFAOYSA-N -2 3 225.233 0.522 20 0 BCADHL CCO[N-]C(=O)CNC(=O)c1ccc([O-])cc1 ZINC000727483220 583659794 /nfs/dbraw/zinc/65/97/94/583659794.db2.gz LWWGQCJSPSDLFR-UHFFFAOYSA-N -2 3 238.243 0.190 20 0 BCADHL CO[N-]C(=O)C[N-]c1nnc(C2CC2)o1 ZINC000896194605 583783215 /nfs/dbraw/zinc/78/32/15/583783215.db2.gz PHZPWBJMNAWIKZ-UHFFFAOYSA-N -2 3 212.209 0.037 20 0 BCADHL CC(C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898751607 584156910 /nfs/dbraw/zinc/15/69/10/584156910.db2.gz NGIRHEWCZHVJJI-UHFFFAOYSA-N -2 3 211.221 0.160 20 0 BCADHL CC(=CC(=O)NCc1nc([O-])cc(=O)[n-]1)C1CC1 ZINC000898754905 584156947 /nfs/dbraw/zinc/15/69/47/584156947.db2.gz ZNOCAEVODKEOJO-QPJJXVBHSA-N -2 3 249.270 0.860 20 0 BCADHL CCC[C@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898750896 584157099 /nfs/dbraw/zinc/15/70/99/584157099.db2.gz JDJXXPDOXIJEBK-ZETCQYMHSA-N -2 3 239.275 0.940 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@H]1CC1(F)F ZINC000898754786 584157296 /nfs/dbraw/zinc/15/72/96/584157296.db2.gz KZQABSVEWMWXBE-SCSAIBSYSA-N -2 3 245.185 0.159 20 0 BCADHL CC[C@H](C)CC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898756902 584157394 /nfs/dbraw/zinc/15/73/94/584157394.db2.gz MVOSOMDTSXTQQR-ZETCQYMHSA-N -2 3 239.275 0.940 20 0 BCADHL O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]O[C@@H]1CCCCO1 ZINC000901981610 584511863 /nfs/dbraw/zinc/51/18/63/584511863.db2.gz FROYGBSULFXSGN-IWSPIJDZSA-N -2 3 243.259 0.672 20 0 BCADHL C[C@H](OC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000736697082 585009997 /nfs/dbraw/zinc/00/99/97/585009997.db2.gz OMUNCHGMARDJEK-YFKPBYRVSA-N -2 3 211.173 0.417 20 0 BCADHL [O-]C(=NOC[C@H]1CCOC1)N=c1cn[n-]s1 ZINC000755341617 585298001 /nfs/dbraw/zinc/29/80/01/585298001.db2.gz YIEMWEXETPFWQN-LURJTMIESA-N -2 3 244.276 0.628 20 0 BCADHL O=C([O-])Cn1cc(C=Cc2nccc(=O)[n-]2)nn1 ZINC000759082530 585364129 /nfs/dbraw/zinc/36/41/29/585364129.db2.gz DDNTWMMUPVMBBM-OWOJBTEDSA-N -2 3 247.214 0.029 20 0 BCADHL COc1nc([N-]C(=O)c2cnco2)n[n-]1 ZINC000778956002 585742860 /nfs/dbraw/zinc/74/28/60/585742860.db2.gz SACVIDSQLJQTQD-UHFFFAOYSA-N -2 3 209.165 0.054 20 0 BCADHL CC(F)(F)C(=O)[N-]C1(c2nn[n-]n2)CCCC1 ZINC000815645856 586690084 /nfs/dbraw/zinc/69/00/84/586690084.db2.gz RXPUXGTWSFEKOI-UHFFFAOYSA-N -2 3 245.233 0.740 20 0 BCADHL O=C([N-]n1c(=O)[n-][nH]c1=O)c1cccs1 ZINC000816730541 586760990 /nfs/dbraw/zinc/76/09/90/586760990.db2.gz DIZVKKFJOUPFTB-UHFFFAOYSA-N -2 3 226.217 0.135 20 0 BCADHL O=C(CCCc1nnn[n-]1)[N-]OC1CCCC1 ZINC000821719495 587135124 /nfs/dbraw/zinc/13/51/24/587135124.db2.gz CRXFLEOGJWTQNS-UHFFFAOYSA-N -2 3 239.279 0.513 20 0 BCADHL O=C(CCCc1nn[n-]n1)[N-]OC1CCCC1 ZINC000821719495 587135125 /nfs/dbraw/zinc/13/51/25/587135125.db2.gz CRXFLEOGJWTQNS-UHFFFAOYSA-N -2 3 239.279 0.513 20 0 BCADHL CC(C)CON=c1[n-]ccnc1-c1nn[n-]n1 ZINC000824270795 587264262 /nfs/dbraw/zinc/26/42/62/587264262.db2.gz HCTMUNAHVIPKAG-UHFFFAOYSA-N -2 3 235.251 0.656 20 0 BCADHL C[C@@H](CN(C)C(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000824848073 587289912 /nfs/dbraw/zinc/28/99/12/587289912.db2.gz LRZVRYURHIDXEG-LURJTMIESA-N -2 3 245.304 0.451 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000827274993 587374832 /nfs/dbraw/zinc/37/48/32/587374832.db2.gz ZESGTIHLSMPTRN-RXMQYKEDSA-N -2 3 216.262 0.316 20 0 BCADHL O=C([O-])NCC(=O)Nc1cc(F)ccc1[O-] ZINC000832397458 587658155 /nfs/dbraw/zinc/65/81/55/587658155.db2.gz VIZPDKFMHXBDDJ-UHFFFAOYSA-N -2 3 228.179 0.737 20 0 BCADHL O=C(CN(C(=O)[O-])C1CC1)[N-]C1=NCCS1 ZINC000833999183 587741865 /nfs/dbraw/zinc/74/18/65/587741865.db2.gz PLFYDVMUPHZRRN-UHFFFAOYSA-N -2 3 243.288 0.348 20 0 BCADHL O=C([O-])NCCNC(=O)c1ccc(O)cc1[O-] ZINC000834243110 587750139 /nfs/dbraw/zinc/75/01/39/587750139.db2.gz IFCSRLHRUVKRSM-UHFFFAOYSA-N -2 3 240.215 0.095 20 0 BCADHL CO[N-]C(=O)CC1(CC(=O)[N-]OC)CCCC1 ZINC000105594400 588212546 /nfs/dbraw/zinc/21/25/46/588212546.db2.gz FXJMNIUWHCNIJP-UHFFFAOYSA-N -2 3 244.291 0.682 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)Nc1ncccc1[O-] ZINC000827324433 602295922 /nfs/dbraw/zinc/29/59/22/602295922.db2.gz FNUKCTXECWIMKJ-LURJTMIESA-N -2 3 224.216 0.837 20 0 BCADHL CC(C)(CC(=O)[O-])CC(=O)Nc1nnn[n-]1 ZINC000709775823 605699244 /nfs/dbraw/zinc/69/92/44/605699244.db2.gz DZPJTQRUXIICKV-UHFFFAOYSA-N -2 3 227.224 0.029 20 0 BCADHL C[C@H](NC(=O)c1ccc(N)cc1[O-])C(=O)[O-] ZINC000309218519 631480131 /nfs/dbraw/zinc/48/01/31/631480131.db2.gz MUCHLOKDXCZWIP-YFKPBYRVSA-N -2 3 224.216 0.177 20 0 BCADHL CC[C@@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000037731592 636667550 /nfs/dbraw/zinc/66/75/50/636667550.db2.gz VWHDDLZFOCRBTF-RXMQYKEDSA-N -2 3 247.276 0.185 20 0 BCADHL CCO[N-]C(=O)Cc1ccccc1C(=O)[O-] ZINC000127721500 636770422 /nfs/dbraw/zinc/77/04/22/636770422.db2.gz HDOLPCUDXLUTSN-UHFFFAOYSA-N -2 3 223.228 0.995 20 0 BCADHL CC(C)(CC(=O)[O-])CC(=O)[N-]OC(C)(C)CO ZINC000911815605 639802990 /nfs/dbraw/zinc/80/29/90/639802990.db2.gz XDXYXJVUMWWJJW-UHFFFAOYSA-N -2 3 247.291 0.696 20 0 BCADHL C[C@H](CC(=O)[O-])CC(=O)[N-]OC[C@H]1CCOC1 ZINC000911803683 639826267 /nfs/dbraw/zinc/82/62/67/639826267.db2.gz UTKAUDKCRNUKBK-IUCAKERBSA-N -2 3 245.275 0.572 20 0 BCADHL CC(C)O[N-]C(=O)CCSCC(=O)[O-] ZINC000911809742 639831383 /nfs/dbraw/zinc/83/13/83/639831383.db2.gz MKPJMIQLORVUOM-UHFFFAOYSA-N -2 3 221.278 0.651 20 0 BCADHL CCCO[N-]C(=O)CCSCC(=O)[O-] ZINC000911809600 639831432 /nfs/dbraw/zinc/83/14/32/639831432.db2.gz NDGLBIUJVOPPIB-UHFFFAOYSA-N -2 3 221.278 0.652 20 0 BCADHL O=C([O-])C12CC(C(=O)[N-]OCC3CC3)(C1)C2 ZINC000911809767 639831519 /nfs/dbraw/zinc/83/15/19/639831519.db2.gz NGMGYHMEBWYACD-UHFFFAOYSA-N -2 3 225.244 0.699 20 0 BCADHL C[C@H](CC(=O)[O-])CC(=O)[N-]OCC(C)(C)O ZINC000911810406 639831727 /nfs/dbraw/zinc/83/17/27/639831727.db2.gz ZCUBKJHGGXIJEW-ZETCQYMHSA-N -2 3 233.264 0.306 20 0 BCADHL C[C@@H]([N-]S(=O)(=O)C(F)F)[C@@H](C)C(=O)[O-] ZINC000164871288 640512359 /nfs/dbraw/zinc/51/23/59/640512359.db2.gz RQASZLBGCPMLCR-QWWZWVQMSA-N -2 3 231.220 0.238 20 0 BCADHL CCC(=O)[N-][N-]S(=O)(=O)c1cccc(F)c1 ZINC000057734748 640634647 /nfs/dbraw/zinc/63/46/47/640634647.db2.gz SVMMBYJKJFXRDF-UHFFFAOYSA-N -2 3 246.263 0.545 20 0 BCADHL O=C([O-])C1([N-]S(=O)(=O)C(F)F)CCC1 ZINC000088048772 641265070 /nfs/dbraw/zinc/26/50/70/641265070.db2.gz VVQVSUOYFLFLII-UHFFFAOYSA-N -2 3 229.204 0.136 20 0 BCADHL C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)C(F)F ZINC000069838026 642922048 /nfs/dbraw/zinc/92/20/48/642922048.db2.gz XSOSUFBRFGACAX-SCSAIBSYSA-N -2 3 231.220 0.382 20 0 BCADHL O=C(N[C@H]1C[C@@H](C(=O)[O-])C1)c1ccccc1[O-] ZINC000703435353 712076594 /nfs/dbraw/zinc/07/65/94/712076594.db2.gz GJERLBZAFRTPGE-OCAPTIKFSA-N -2 3 235.239 0.985 20 0 BCADHL O=C([O-])[C@@H]1CCN(C(=O)c2ccccc2[O-])C1 ZINC000062117232 349438040 /nfs/dbraw/zinc/43/80/40/349438040.db2.gz HARWVQWUJMTBRR-MRVPVSSYSA-N -2 3 235.239 0.939 20 0 BCADHL O=C([O-])[C@H]1CCN(C(=O)c2ccccc2[O-])C1 ZINC000062117231 349438545 /nfs/dbraw/zinc/43/85/45/349438545.db2.gz HARWVQWUJMTBRR-QMMMGPOBSA-N -2 3 235.239 0.939 20 0 BCADHL C[C@@H](C[N-]S(=O)(=O)c1ccco1)CC(=O)[O-] ZINC000277337334 398173114 /nfs/dbraw/zinc/17/31/14/398173114.db2.gz VZJJPQMFZSEXTM-SSDOTTSWSA-N -2 3 247.272 0.669 20 0 BCADHL C[C@@H](CC(=O)[O-])[N-]S(=O)(=O)c1cccs1 ZINC000036967080 342915318 /nfs/dbraw/zinc/91/53/18/342915318.db2.gz RJAKXNSNMVPEQC-LURJTMIESA-N -2 3 249.313 0.890 20 0 BCADHL CS(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1O ZINC000037474032 398325276 /nfs/dbraw/zinc/32/52/76/398325276.db2.gz UPHULZRROCUECB-UHFFFAOYSA-N -2 3 231.229 0.462 20 0 BCADHL O=C([O-])CCCCCNC(=O)c1c[n-]nn1 ZINC000070125628 349966682 /nfs/dbraw/zinc/96/66/82/349966682.db2.gz AIRGTEGLEOJSEB-UHFFFAOYSA-N -2 3 226.236 0.180 20 0 BCADHL O=C([O-])CCCCCNC(=O)c1cn[n-]n1 ZINC000070125628 349966685 /nfs/dbraw/zinc/96/66/85/349966685.db2.gz AIRGTEGLEOJSEB-UHFFFAOYSA-N -2 3 226.236 0.180 20 0 BCADHL O=C([O-])CCCCCNC(=O)c1cnn[n-]1 ZINC000070125628 349966687 /nfs/dbraw/zinc/96/66/87/349966687.db2.gz AIRGTEGLEOJSEB-UHFFFAOYSA-N -2 3 226.236 0.180 20 0 BCADHL Cc1ccc([O-])c(C(=O)Nc2nnn[n-]2)c1 ZINC000027633375 350311479 /nfs/dbraw/zinc/31/14/79/350311479.db2.gz GDOPGPBNVZLNMT-UHFFFAOYSA-N -2 3 219.204 0.466 20 0 BCADHL Cc1ccc([O-])c(C(=O)Nc2nn[n-]n2)c1 ZINC000027633375 350311481 /nfs/dbraw/zinc/31/14/81/350311481.db2.gz GDOPGPBNVZLNMT-UHFFFAOYSA-N -2 3 219.204 0.466 20 0 BCADHL Cc1ccc([O-])c(C(=O)NCc2nnn[n-]2)c1 ZINC000044926968 352500266 /nfs/dbraw/zinc/50/02/66/352500266.db2.gz FPQMRNZKXDGOGJ-UHFFFAOYSA-N -2 3 233.231 0.144 20 0 BCADHL Cc1ccc([O-])c(C(=O)NCc2nn[n-]n2)c1 ZINC000044926968 352500269 /nfs/dbraw/zinc/50/02/69/352500269.db2.gz FPQMRNZKXDGOGJ-UHFFFAOYSA-N -2 3 233.231 0.144 20 0 BCADHL Cc1ccc(C(=O)NCc2nnn[n-]2)c([O-])c1 ZINC000044927205 352500956 /nfs/dbraw/zinc/50/09/56/352500956.db2.gz USGSZYDKAHYNMW-UHFFFAOYSA-N -2 3 233.231 0.144 20 0 BCADHL Cc1ccc(C(=O)NCc2nn[n-]n2)c([O-])c1 ZINC000044927205 352500959 /nfs/dbraw/zinc/50/09/59/352500959.db2.gz USGSZYDKAHYNMW-UHFFFAOYSA-N -2 3 233.231 0.144 20 0 BCADHL CC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)o1 ZINC000573321530 364797993 /nfs/dbraw/zinc/79/79/93/364797993.db2.gz PIALVPGRDRLEFO-UHFFFAOYSA-N -2 3 233.245 0.584 20 0 BCADHL C[C@H](C(=O)[O-])C(=O)NCc1ncccc1[O-] ZINC000581883840 367875087 /nfs/dbraw/zinc/87/50/87/367875087.db2.gz CWHHQICOFPVKRJ-LURJTMIESA-N -2 3 224.216 0.124 20 0 BCADHL O=C(Nc1ccc(F)cc1[O-])c1c[n-]nn1 ZINC000340328222 182358061 /nfs/dbraw/zinc/35/80/61/182358061.db2.gz FDEZVKIWJMZJPW-UHFFFAOYSA-N -2 3 222.179 0.902 20 0 BCADHL O=C(Nc1ccc(F)cc1[O-])c1cnn[n-]1 ZINC000340328222 182358062 /nfs/dbraw/zinc/35/80/62/182358062.db2.gz FDEZVKIWJMZJPW-UHFFFAOYSA-N -2 3 222.179 0.902 20 0 BCADHL O=C(Nc1ccc(F)cc1[O-])c1cn[n-]n1 ZINC000340328222 182358064 /nfs/dbraw/zinc/35/80/64/182358064.db2.gz FDEZVKIWJMZJPW-UHFFFAOYSA-N -2 3 222.179 0.902 20 0 BCADHL C[C@H](C(=O)[O-])N(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000054052525 384817421 /nfs/dbraw/zinc/81/74/21/384817421.db2.gz DCRIYOYMFOXFFY-ZCFIWIBFSA-N -2 3 248.242 0.503 20 0 BCADHL CS(=O)(=O)[N-]c1cccc(C(=O)[O-])c1O ZINC000095723240 385565454 /nfs/dbraw/zinc/56/54/54/385565454.db2.gz VUVXOWSTBRQKCZ-UHFFFAOYSA-N -2 3 231.229 0.462 20 0 BCADHL C[C@H](CC(=O)[O-])N=c1ncnc2[nH][n-]cc1-2 ZINC000416424345 386301599 /nfs/dbraw/zinc/30/15/99/386301599.db2.gz CDHKJXLTGHPVRN-RXMQYKEDSA-N -2 3 221.220 0.002 20 0 BCADHL CCc1ccc(C(=O)Nc2nnn[n-]2)c([O-])c1 ZINC000191695468 387053905 /nfs/dbraw/zinc/05/39/05/387053905.db2.gz XEEGEJLWTHVYIS-UHFFFAOYSA-N -2 3 233.231 0.720 20 0 BCADHL CCc1ccc(C(=O)Nc2nn[n-]n2)c([O-])c1 ZINC000191695468 387053908 /nfs/dbraw/zinc/05/39/08/387053908.db2.gz XEEGEJLWTHVYIS-UHFFFAOYSA-N -2 3 233.231 0.720 20 0 BCADHL CSc1nc([N-]C(=O)c2csnn2)n[n-]1 ZINC000354761665 387427121 /nfs/dbraw/zinc/42/71/21/387427121.db2.gz LRIOHTSUOFFCQJ-UHFFFAOYSA-N -2 3 242.289 0.630 20 0 BCADHL CCS(=O)(=O)[N-]c1cccc(C(=O)[O-])c1O ZINC000163036516 388818380 /nfs/dbraw/zinc/81/83/80/388818380.db2.gz MAEIVRUDWYXTFP-UHFFFAOYSA-N -2 3 245.256 0.852 20 0 BCADHL CC[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000034972425 170136917 /nfs/dbraw/zinc/13/69/17/170136917.db2.gz ORADTNBBZPVRJI-UHFFFAOYSA-N -2 3 219.218 0.276 20 0 BCADHL CC[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000011889658 171536008 /nfs/dbraw/zinc/53/60/08/171536008.db2.gz STYSTINNMZIAOS-LURJTMIESA-N -2 3 249.313 0.890 20 0 BCADHL O=C([O-])CC1([N-]S(=O)(=O)c2ccco2)CC1 ZINC000571449503 323145123 /nfs/dbraw/zinc/14/51/23/323145123.db2.gz HBASNQUVBYNDGU-UHFFFAOYSA-N -2 3 245.256 0.565 20 0 BCADHL O=C(Nc1n[n-]c(C2CCC2)n1)c1n[nH]c(=O)[n-]1 ZINC000545444497 325222535 /nfs/dbraw/zinc/22/25/35/325222535.db2.gz NSPUVMWZGJBYJE-UHFFFAOYSA-N -2 3 249.234 0.148 20 0 BCADHL C[C@@H](CNC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000054309332 488244942 /nfs/dbraw/zinc/24/49/42/488244942.db2.gz UHNMXFLVEQCMGH-ZETCQYMHSA-N -2 3 223.228 0.843 20 0 BCADHL C[C@H]1C[C@H]1C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898750182 584157051 /nfs/dbraw/zinc/15/70/51/584157051.db2.gz FMDFUDRYJVXRKC-NTSWFWBYSA-N -2 3 223.232 0.160 20 0 BCADHL CCC1(C(=O)NCc2nc([O-])cc(=O)[n-]2)CC1 ZINC000898752927 584157056 /nfs/dbraw/zinc/15/70/56/584157056.db2.gz BRYKUVCIPHFFKJ-UHFFFAOYSA-N -2 3 237.259 0.694 20 0 BCADHL CCC[C@@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898750895 584157109 /nfs/dbraw/zinc/15/71/09/584157109.db2.gz JDJXXPDOXIJEBK-SSDOTTSWSA-N -2 3 239.275 0.940 20 0 BCADHL CCO[N-]C(=O)c1cnc(C2CC2)[n-]c1=O ZINC000900076754 584269907 /nfs/dbraw/zinc/26/99/07/584269907.db2.gz RKDJZADKDQMAQW-UHFFFAOYSA-N -2 3 223.232 0.741 20 0 BCADHL C[C@@H](C(=O)[O-])C(=O)NCc1c([O-])cccc1F ZINC000902853507 584685376 /nfs/dbraw/zinc/68/53/76/584685376.db2.gz ORWDKEOXYPGQGZ-ZCFIWIBFSA-N -2 3 241.218 0.868 20 0 BCADHL CC(C)(NC(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000736328557 584997975 /nfs/dbraw/zinc/99/79/75/584997975.db2.gz PJBHVFLEODYKBW-UHFFFAOYSA-N -2 3 231.277 0.252 20 0 BCADHL CCO[N-]C(=O)CCCN(C)C(=O)[O-] ZINC000737177281 585026911 /nfs/dbraw/zinc/02/69/11/585026911.db2.gz DIVFRQNFUOIYOQ-UHFFFAOYSA-N -2 3 204.226 0.444 20 0 BCADHL CCO[N-]C(=O)Nc1nc(CC(=O)[O-])cs1 ZINC000737179352 585027011 /nfs/dbraw/zinc/02/70/11/585027011.db2.gz HQDZDIMAVBRTMD-UHFFFAOYSA-N -2 3 245.260 0.843 20 0 BCADHL O=C([N-]Cc1n[n-]c(C(F)(F)F)n1)C(F)F ZINC000787534202 585911234 /nfs/dbraw/zinc/91/12/34/585911234.db2.gz QNDCUDHLQYHGBR-UHFFFAOYSA-N -2 3 244.123 0.705 20 0 BCADHL CC[C@H](CC[N-]S(=O)(=O)C(F)F)C(=O)[O-] ZINC000817422771 586804096 /nfs/dbraw/zinc/80/40/96/586804096.db2.gz OTHUHRNORLEQSM-RXMQYKEDSA-N -2 3 245.247 0.629 20 0 BCADHL CC[C@@H](CC[N-]S(=O)(=O)C(F)F)C(=O)[O-] ZINC000817422772 586804108 /nfs/dbraw/zinc/80/41/08/586804108.db2.gz OTHUHRNORLEQSM-YFKPBYRVSA-N -2 3 245.247 0.629 20 0 BCADHL Cc1cc([N-]C(=O)[C@@H](C)N(C)CC(=O)[O-])on1 ZINC000821009068 587087816 /nfs/dbraw/zinc/08/78/16/587087816.db2.gz UJZGONWTZWGUGM-SSDOTTSWSA-N -2 3 241.247 0.326 20 0 BCADHL C[C@@H](CC(=O)Nc1ncccc1[O-])NC(=O)[O-] ZINC000824711085 587283887 /nfs/dbraw/zinc/28/38/87/587283887.db2.gz PSYSARGDQQMTND-LURJTMIESA-N -2 3 239.231 0.772 20 0 BCADHL COCCO[N-]C(=O)CCCN(C)C(=O)[O-] ZINC000829008356 587479117 /nfs/dbraw/zinc/47/91/17/587479117.db2.gz XYSLLSBPTHHFAJ-UHFFFAOYSA-N -2 3 234.252 0.071 20 0 BCADHL CO[N-]C(=O)CNC(=O)c1ccc(C)cc1[O-] ZINC000832758341 587684900 /nfs/dbraw/zinc/68/49/00/587684900.db2.gz ZYGNPHASVXLIKK-UHFFFAOYSA-N -2 3 238.243 0.108 20 0 BCADHL CC(=O)[N-]OCCOc1cccc(C(=O)[O-])c1 ZINC000833398009 587713763 /nfs/dbraw/zinc/71/37/63/587713763.db2.gz VULXMCYWCPJQHW-UHFFFAOYSA-N -2 3 239.227 0.831 20 0 BCADHL O=C([O-])N1CC(NC(=O)c2cccc([O-])c2)C1 ZINC000834017548 587742464 /nfs/dbraw/zinc/74/24/64/587742464.db2.gz FGMFXUARHQJCRB-UHFFFAOYSA-N -2 3 236.227 0.484 20 0 BCADHL CN(CCC(=O)[O-])C(=O)c1ccc(N)cc1[O-] ZINC000844931798 588219576 /nfs/dbraw/zinc/21/95/76/588219576.db2.gz KFISXSFDHIVUEI-UHFFFAOYSA-N -2 3 238.243 0.521 20 0 BCADHL O=C([N-]OCCC1CC1)c1cc(=O)[n-]cn1 ZINC000861823856 589179657 /nfs/dbraw/zinc/17/96/57/589179657.db2.gz NFXNEPHAQWSJBK-UHFFFAOYSA-N -2 3 223.232 0.644 20 0 BCADHL C[C@@H](CCC(=O)[O-])C[N-]S(=O)(=O)C(F)F ZINC000131321561 591595302 /nfs/dbraw/zinc/59/53/02/591595302.db2.gz LGJLUFGWUXHQSO-YFKPBYRVSA-N -2 3 245.247 0.629 20 0 BCADHL C[C@H](CCC[N-]S(=O)(=O)C(F)F)C(=O)[O-] ZINC000134270415 591907838 /nfs/dbraw/zinc/90/78/38/591907838.db2.gz DUBDIAWIYUNBBE-RXMQYKEDSA-N -2 3 245.247 0.629 20 0 BCADHL O=C([O-])CNC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000037433424 597024503 /nfs/dbraw/zinc/02/45/03/597024503.db2.gz BBGBJVYTPZAPCP-UHFFFAOYSA-N -2 3 246.222 0.343 20 0 BCADHL C[C@@H](C(=O)[O-])N(C)C(=O)c1ccc(O)cc1[O-] ZINC000054050764 597039712 /nfs/dbraw/zinc/03/97/12/597039712.db2.gz XGUXQVAIQDJVCA-LURJTMIESA-N -2 3 239.227 0.643 20 0 BCADHL CN(CCC(=O)[O-])C(=O)c1ccc(O)cc1[O-] ZINC000037931200 597668996 /nfs/dbraw/zinc/66/89/96/597668996.db2.gz VVNRRSNOIBHKMD-UHFFFAOYSA-N -2 3 239.227 0.645 20 0 BCADHL Cc1ccc([O-])c(CN(C)CC(=O)[O-])n1 ZINC000085973213 598116052 /nfs/dbraw/zinc/11/60/52/598116052.db2.gz KJBOLPFMGNUNGX-UHFFFAOYSA-N -2 3 210.233 0.612 20 0 BCADHL O=C([O-])NCCCNC(=O)c1ccccc1[O-] ZINC000740655378 602406856 /nfs/dbraw/zinc/40/68/56/602406856.db2.gz LMUHKKBPTZIUOK-UHFFFAOYSA-N -2 3 238.243 0.780 20 0 BCADHL O=C([O-])CCNC(=O)Cc1ccc([O-])c(F)c1 ZINC000908670582 639042425 /nfs/dbraw/zinc/04/24/25/639042425.db2.gz PFRSHQPHCHCIQH-UHFFFAOYSA-N -2 3 241.218 0.665 20 0 BCADHL CC(C)[C@@H](CO)O[N-]C(=O)C[C@@H](C)CC(=O)[O-] ZINC000911815576 639803491 /nfs/dbraw/zinc/80/34/91/639803491.db2.gz WQWZHYPRWIIBHF-RKDXNWHRSA-N -2 3 247.291 0.552 20 0 BCADHL O=C([O-])CCCCC(=O)[N-]OCC(F)F ZINC000911801402 639822875 /nfs/dbraw/zinc/82/28/75/639822875.db2.gz ADBYQWZKNDLHBS-UHFFFAOYSA-N -2 3 225.191 0.944 20 0 BCADHL O=C([O-])CCCC(=O)[N-]OC[C@@H]1CCOC1 ZINC000911803081 639826442 /nfs/dbraw/zinc/82/64/42/639826442.db2.gz NVRGYXNNXXSBBW-MRVPVSSYSA-N -2 3 231.248 0.326 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)[N-]OCC1CC1 ZINC000911808039 639828799 /nfs/dbraw/zinc/82/87/99/639828799.db2.gz CNNKBLBYEZXFKI-LURJTMIESA-N -2 3 201.222 0.555 20 0 BCADHL Cc1[n-][nH]c(=O)c1Sc1ncc(C)c(=O)[n-]1 ZINC000917778808 642121882 /nfs/dbraw/zinc/12/18/82/642121882.db2.gz VIELKIHKXCINDQ-ZCFIWIBFSA-N -2 3 238.272 0.457 20 0 BCADHL O=C([O-])CC1CC([N-]S(=O)(=O)C(F)F)C1 ZINC000718107688 712743493 /nfs/dbraw/zinc/74/34/93/712743493.db2.gz AWXFYWUDGNBGEP-UHFFFAOYSA-N -2 3 243.231 0.382 20 0 BCADHL CCn1ccc(CC(=O)N=c2ccc([O-])n[n-]2)n1 ZINC000649934919 398190170 /nfs/dbraw/zinc/19/01/70/398190170.db2.gz GZKLQCKMZUPKID-UHFFFAOYSA-N -2 3 247.258 0.002 20 0 BCADHL CCc1n[n-]c([N-]C(=O)c2cc(OC)no2)n1 ZINC000127233453 358560942 /nfs/dbraw/zinc/56/09/42/358560942.db2.gz NBXBNERCRMQTQP-UHFFFAOYSA-N -2 3 237.219 0.616 20 0 BCADHL COc1ccc(C(=O)[O-])c([N-]S(C)(=O)=O)c1 ZINC000108931854 368606115 /nfs/dbraw/zinc/60/61/15/368606115.db2.gz YLMMLQHACBSLHM-UHFFFAOYSA-N -2 3 245.256 0.765 20 0 BCADHL O=C([O-])CCCn1cc(Cl)c(=O)[n-]c1=O ZINC000085632686 368866528 /nfs/dbraw/zinc/86/65/28/368866528.db2.gz OUYMXCMJKANUIS-UHFFFAOYSA-N -2 3 232.623 0.055 20 0 BCADHL CC(C)(CCN=c1ncnc2[nH][n-]cc1-2)C(=O)[O-] ZINC000424369350 206039405 /nfs/dbraw/zinc/03/94/05/206039405.db2.gz BLKDJHQKBMGXQQ-UHFFFAOYSA-N -2 3 249.274 0.639 20 0 BCADHL CN(C)S(=O)(=O)[N-]c1cc(F)ccc1[O-] ZINC000082879271 384273932 /nfs/dbraw/zinc/27/39/32/384273932.db2.gz TVWWHQNRBWBXLH-UHFFFAOYSA-N -2 3 234.252 0.750 20 0 BCADHL C[C@@H](C(=O)[O-])N(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000054052524 384818966 /nfs/dbraw/zinc/81/89/66/384818966.db2.gz DCRIYOYMFOXFFY-LURJTMIESA-N -2 3 248.242 0.503 20 0 BCADHL CC[C@H](N=c1ncnc2[nH][n-]cc1-2)C(=O)[O-] ZINC000647458550 385044427 /nfs/dbraw/zinc/04/44/27/385044427.db2.gz NLNSTBLELAVBRO-LURJTMIESA-N -2 3 221.220 0.002 20 0 BCADHL CCc1cc(C(=O)NCc2nnn[n-]2)ccc1[O-] ZINC000643982620 385348983 /nfs/dbraw/zinc/34/89/83/385348983.db2.gz FQHQERNQTYKSLS-UHFFFAOYSA-N -2 3 247.258 0.398 20 0 BCADHL CCS(=O)(=O)[N-]c1n[n-]c(SC)n1 ZINC000307701437 385784391 /nfs/dbraw/zinc/78/43/91/385784391.db2.gz RTPIEKHVOYACIG-UHFFFAOYSA-N -2 3 222.295 0.288 20 0 BCADHL O=C([O-])C1(C(=O)NCc2ncccc2[O-])CC1 ZINC000519612645 386511564 /nfs/dbraw/zinc/51/15/64/386511564.db2.gz VPRKVSQLFFCJEJ-UHFFFAOYSA-N -2 3 236.227 0.268 20 0 BCADHL CS(=O)(=O)[N-]c1cccc(F)c1C(=O)[O-] ZINC000035306776 387566034 /nfs/dbraw/zinc/56/60/34/387566034.db2.gz XIWUWRQINFUNBU-UHFFFAOYSA-N -2 3 233.220 0.895 20 0 BCADHL O=C([O-])c1coc(S(=O)(=O)[N-]CC2CC2)c1 ZINC000564923977 388898080 /nfs/dbraw/zinc/89/80/80/388898080.db2.gz ZGQQJVPGJXUBOI-UHFFFAOYSA-N -2 3 245.256 0.666 20 0 BCADHL COc1cccc(C(=O)N[C@@H](C)C(=O)[O-])c1[O-] ZINC000019439780 175245051 /nfs/dbraw/zinc/24/50/51/175245051.db2.gz JRZZYSJANLJUPO-LURJTMIESA-N -2 3 239.227 0.604 20 0 BCADHL COc1cccc(C(=O)N[C@H](C)C(=O)[O-])c1[O-] ZINC000019439782 175246582 /nfs/dbraw/zinc/24/65/82/175246582.db2.gz JRZZYSJANLJUPO-ZCFIWIBFSA-N -2 3 239.227 0.604 20 0 BCADHL COc1ccc([N-]S(C)(=O)=O)c([O-])c1 ZINC000228766657 491103531 /nfs/dbraw/zinc/10/35/31/491103531.db2.gz UVLYPEINPAAXSM-UHFFFAOYSA-N -2 3 217.246 0.772 20 0 BCADHL O=C([O-])COc1cccc(-c2nnn[n-]2)c1 ZINC000010336104 588838796 /nfs/dbraw/zinc/83/87/96/588838796.db2.gz DOBPSZCDMPICTB-UHFFFAOYSA-N -2 3 220.188 0.330 20 0 BCADHL O=C([O-])COc1cccc(-c2nn[n-]n2)c1 ZINC000010336104 588838797 /nfs/dbraw/zinc/83/87/97/588838797.db2.gz DOBPSZCDMPICTB-UHFFFAOYSA-N -2 3 220.188 0.330 20 0 BCADHL CO[N-]C(=O)CNCc1c(F)ccc([O-])c1F ZINC000896927607 583859239 /nfs/dbraw/zinc/85/92/39/583859239.db2.gz RSNQJAGQRJTSQN-UHFFFAOYSA-N -2 3 246.213 0.438 20 0 BCADHL CCC=C(C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898755353 584156916 /nfs/dbraw/zinc/15/69/16/584156916.db2.gz PMCAWHPCQIPSQQ-DAXSKMNVSA-N -2 3 237.259 0.860 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)C1CCCC1 ZINC000898751182 584157123 /nfs/dbraw/zinc/15/71/23/584157123.db2.gz KMUITKZMABZCJT-UHFFFAOYSA-N -2 3 237.259 0.694 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@@H]1CC12CCC2 ZINC000898755941 584157243 /nfs/dbraw/zinc/15/72/43/584157243.db2.gz FSUKBNVAUHMIKW-ZETCQYMHSA-N -2 3 249.270 0.694 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)C1CC=CC1 ZINC000898757074 584157332 /nfs/dbraw/zinc/15/73/32/584157332.db2.gz OLVZDWPALNWDFN-UHFFFAOYSA-N -2 3 235.243 0.470 20 0 BCADHL CC[C@@H](NC(=O)c1cc(F)c[n-]c1=O)C(=O)[O-] ZINC000901466621 584451276 /nfs/dbraw/zinc/45/12/76/584451276.db2.gz LHUYKAICJCKXNE-SSDOTTSWSA-N -2 3 242.206 0.519 20 0 BCADHL Cc1ccc(NC(=O)c2cc(=O)[nH][n-]2)c([O-])c1 ZINC000731865943 584930137 /nfs/dbraw/zinc/93/01/37/584930137.db2.gz XOMSVKKPJAICSM-UHFFFAOYSA-N -2 3 233.227 0.515 20 0 BCADHL CN(CCCC(=O)[N-]C1=NCCS1)C(=O)[O-] ZINC000737423885 585031990 /nfs/dbraw/zinc/03/19/90/585031990.db2.gz VDZBMXAEZNKIHQ-UHFFFAOYSA-N -2 3 245.304 0.595 20 0 BCADHL CO[N-]C(=O)CCc1ccc(C(=O)[O-])cc1 ZINC000737839241 585038538 /nfs/dbraw/zinc/03/85/38/585038538.db2.gz HXECOWUJPYUSNH-UHFFFAOYSA-N -2 3 223.228 0.995 20 0 BCADHL O=C(Nc1nc(Cl)ccc1[O-])c1c[n-]nn1 ZINC000788158444 585115889 /nfs/dbraw/zinc/11/58/89/585115889.db2.gz KBPFTESHIPRQSO-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(Nc1nc(Cl)ccc1[O-])c1cnn[n-]1 ZINC000788158444 585115890 /nfs/dbraw/zinc/11/58/90/585115890.db2.gz KBPFTESHIPRQSO-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(Nc1nc(Cl)ccc1[O-])c1cn[n-]n1 ZINC000788158444 585115891 /nfs/dbraw/zinc/11/58/91/585115891.db2.gz KBPFTESHIPRQSO-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL CCO[N-]C(=O)CC(C)CC(=O)[N-]OCC ZINC000767488905 585521077 /nfs/dbraw/zinc/52/10/77/585521077.db2.gz YVVJTJJHYIUAMH-UHFFFAOYSA-N -2 3 232.280 0.538 20 0 BCADHL COCCCON=C([O-])N=c1cn[n-]s1 ZINC000806442659 586412590 /nfs/dbraw/zinc/41/25/90/586412590.db2.gz NQAUNVQUVSFPFO-UHFFFAOYSA-N -2 3 232.265 0.628 20 0 BCADHL O=C([N-]OCC(F)F)C(=O)c1ccc([O-])cc1 ZINC000807246476 586428097 /nfs/dbraw/zinc/42/80/97/586428097.db2.gz PXZHUYLXFILCEQ-UHFFFAOYSA-N -2 3 245.181 0.888 20 0 BCADHL CCc1cc(=O)[n-]c(CN(C)CC(=O)[O-])n1 ZINC000818335848 586886887 /nfs/dbraw/zinc/88/68/87/586886887.db2.gz QXYUWJMBNDWCDO-UHFFFAOYSA-N -2 3 225.248 0.261 20 0 BCADHL O=C([O-])CNC(=O)/C=C/c1cncc([O-])c1 ZINC000821530072 587125953 /nfs/dbraw/zinc/12/59/53/587125953.db2.gz WYMIZDJMANNIIK-OWOJBTEDSA-N -2 3 222.200 0.001 20 0 BCADHL CC[C@@H](C)CO[N-]C(=O)CCCc1nnn[n-]1 ZINC000823100650 587202683 /nfs/dbraw/zinc/20/26/83/587202683.db2.gz GLBTXMPHZGLCQN-MRVPVSSYSA-N -2 3 241.295 0.616 20 0 BCADHL CC[C@@H](C)CO[N-]C(=O)CCCc1nn[n-]n1 ZINC000823100650 587202684 /nfs/dbraw/zinc/20/26/84/587202684.db2.gz GLBTXMPHZGLCQN-MRVPVSSYSA-N -2 3 241.295 0.616 20 0 BCADHL C[C@@H](CC(=O)[N-]O[C@@H]1CCCCO1)NC(=O)[O-] ZINC000824679795 587282565 /nfs/dbraw/zinc/28/25/65/587282565.db2.gz NQRAUPSRYAJOSK-IONNQARKSA-N -2 3 246.263 0.607 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)[N-]O[C@H]1CCCCO1 ZINC000827303254 587375888 /nfs/dbraw/zinc/37/58/88/587375888.db2.gz CJJAFRKVMNWGBA-APPZFPTMSA-N -2 3 231.248 0.672 20 0 BCADHL Cc1ccc([O-])c(CNCCNC(=O)[O-])n1 ZINC000830399958 587549528 /nfs/dbraw/zinc/54/95/28/587549528.db2.gz GPRXPFKMBNUPLH-UHFFFAOYSA-N -2 3 225.248 0.453 20 0 BCADHL CO[N-]C(=O)CNC(=O)c1cccc(C)c1[O-] ZINC000832773304 587688143 /nfs/dbraw/zinc/68/81/43/587688143.db2.gz JNCKEIQVTQJILS-UHFFFAOYSA-N -2 3 238.243 0.108 20 0 BCADHL CC(C)CO[N-]C(=O)[C@@H](C)CC(=O)[O-] ZINC000833488246 587717252 /nfs/dbraw/zinc/71/72/52/587717252.db2.gz LQMPZBLHXFTUDL-ZETCQYMHSA-N -2 3 203.238 0.801 20 0 BCADHL CC(C)N(CCC(=O)[O-])Cc1n[nH]c(=O)[n-]1 ZINC000833498918 587717974 /nfs/dbraw/zinc/71/79/74/587717974.db2.gz ZDFDKUJSIJDWHL-UHFFFAOYSA-N -2 3 228.252 0.195 20 0 BCADHL O=C([O-])CCCNC(=O)c1ccccc1[O-] ZINC000003187668 587836507 /nfs/dbraw/zinc/83/65/07/587836507.db2.gz BEBMULDZYYEWRH-UHFFFAOYSA-N -2 3 223.228 0.987 20 0 BCADHL O=C(CCc1nn[n-]n1)[N-]OC1CCCC1 ZINC000867222858 587859835 /nfs/dbraw/zinc/85/98/35/587859835.db2.gz OCTIUPGFPVWHSS-UHFFFAOYSA-N -2 3 225.252 0.123 20 0 BCADHL O=C(CCc1nnn[n-]1)[N-]OC1CCCC1 ZINC000867222858 587859836 /nfs/dbraw/zinc/85/98/36/587859836.db2.gz OCTIUPGFPVWHSS-UHFFFAOYSA-N -2 3 225.252 0.123 20 0 BCADHL O=C([N-]OCC(F)F)c1cc(=O)[n-]cn1 ZINC000860811496 589121839 /nfs/dbraw/zinc/12/18/39/589121839.db2.gz CYGQBYSOIWHWKW-UHFFFAOYSA-N -2 3 219.147 0.109 20 0 BCADHL COc1cc(C(=O)NCC(=O)[O-])ccc1[O-] ZINC000013515889 589147697 /nfs/dbraw/zinc/14/76/97/589147697.db2.gz LOODYTDRRBLQNH-UHFFFAOYSA-N -2 3 225.200 0.215 20 0 in-man BCADHL CC[C@H](C)CO[N-]C(=O)CCc1nn[n-]n1 ZINC000868522194 589562244 /nfs/dbraw/zinc/56/22/44/589562244.db2.gz BDKLEXQAKQFHSJ-ZETCQYMHSA-N -2 3 227.268 0.226 20 0 BCADHL CC[C@H](C)CO[N-]C(=O)CCc1nnn[n-]1 ZINC000868522194 589562245 /nfs/dbraw/zinc/56/22/45/589562245.db2.gz BDKLEXQAKQFHSJ-ZETCQYMHSA-N -2 3 227.268 0.226 20 0 BCADHL CCO[N-]C(=O)[C@@H]1CCC[C@H]1NC(=O)[O-] ZINC000739489331 603016331 /nfs/dbraw/zinc/01/63/31/603016331.db2.gz ZNOIQOLBUOOQHT-RNFRBKRXSA-N -2 3 216.237 0.490 20 0 BCADHL C[C@H](C(=O)[O-])N(C)C(=O)c1ccc(O)cc1[O-] ZINC000054050765 597039650 /nfs/dbraw/zinc/03/96/50/597039650.db2.gz XGUXQVAIQDJVCA-ZCFIWIBFSA-N -2 3 239.227 0.643 20 0 BCADHL C[C@@H](NC(=O)c1c([O-])cccc1O)C(=O)[O-] ZINC000232428551 598153311 /nfs/dbraw/zinc/15/33/11/598153311.db2.gz XQZYICCZIAAXLN-RXMQYKEDSA-N -2 3 225.200 0.301 20 0 BCADHL Cc1cc(=O)[n-]c(CN2CCC[C@@H]2C(=O)[O-])n1 ZINC000700434201 601602099 /nfs/dbraw/zinc/60/20/99/601602099.db2.gz HXEYVWVFRPFHIW-MRVPVSSYSA-N -2 3 237.259 0.540 20 0 BCADHL O=C([O-])CCCNC(=O)c1c([O-])cccc1O ZINC000232428545 601611282 /nfs/dbraw/zinc/61/12/82/601611282.db2.gz XGYYPWSNVPLFBK-UHFFFAOYSA-N -2 3 239.227 0.692 20 0 BCADHL CC(C)C[N-]S(=O)(=O)c1occc1C(=O)[O-] ZINC000871992688 636552720 /nfs/dbraw/zinc/55/27/20/636552720.db2.gz BSFSCFRKCIEKRR-UHFFFAOYSA-N -2 3 247.272 0.912 20 0 BCADHL O=C([O-])CCCC(=O)[N-]OC1CCC1 ZINC000911815186 639804472 /nfs/dbraw/zinc/80/44/72/639804472.db2.gz VAZYMTHRQUUOIO-UHFFFAOYSA-N -2 3 201.222 0.842 20 0 BCADHL C[C@@H](CC(=O)[O-])CC(=O)[N-]OC(C)(C)CO ZINC000911813747 639801844 /nfs/dbraw/zinc/80/18/44/639801844.db2.gz NFDBOSCZZIMIKW-SSDOTTSWSA-N -2 3 233.264 0.306 20 0 BCADHL C[C@H](CC(=O)[O-])CC(=O)[N-]OC(C)(C)CO ZINC000911813748 639802208 /nfs/dbraw/zinc/80/22/08/639802208.db2.gz NFDBOSCZZIMIKW-ZETCQYMHSA-N -2 3 233.264 0.306 20 0 BCADHL CC(C)[C@H](CO)O[N-]C(=O)C[C@H](C)CC(=O)[O-] ZINC000911815575 639803858 /nfs/dbraw/zinc/80/38/58/639803858.db2.gz WQWZHYPRWIIBHF-IUCAKERBSA-N -2 3 247.291 0.552 20 0 BCADHL CC(C)[C@@H](CO)O[N-]C(=O)C[C@H](C)CC(=O)[O-] ZINC000911815574 639804257 /nfs/dbraw/zinc/80/42/57/639804257.db2.gz WQWZHYPRWIIBHF-DTWKUNHWSA-N -2 3 247.291 0.552 20 0 BCADHL C[C@H](CC(=O)[O-])CC(=O)[N-]OCC(F)F ZINC000911802258 639824363 /nfs/dbraw/zinc/82/43/63/639824363.db2.gz GXZDTWGHTJAFED-YFKPBYRVSA-N -2 3 225.191 0.800 20 0 BCADHL O=C([O-])CCCC(=O)[N-]OC[C@H]1CCOC1 ZINC000911803082 639826170 /nfs/dbraw/zinc/82/61/70/639826170.db2.gz NVRGYXNNXXSBBW-QMMMGPOBSA-N -2 3 231.248 0.326 20 0 BCADHL O=C([O-])CC1(CC(=O)[N-]OCCO)CCCC1 ZINC000911807323 639827153 /nfs/dbraw/zinc/82/71/53/639827153.db2.gz ZOYKHPBDIPVJPR-UHFFFAOYSA-N -2 3 245.275 0.452 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)[N-]OCCC1CC1 ZINC000911808795 639829471 /nfs/dbraw/zinc/82/94/71/639829471.db2.gz IOHYQYAHEVZJJO-ZETCQYMHSA-N -2 3 215.249 0.945 20 0 BCADHL CC(C)(CO)O[N-]C(=O)CCCCC(=O)[O-] ZINC000911809966 639831322 /nfs/dbraw/zinc/83/13/22/639831322.db2.gz BATSMIWPZPLZHF-UHFFFAOYSA-N -2 3 233.264 0.450 20 0 BCADHL CC(C)O[N-]C(=O)C[C@H](C)CC(=O)[O-] ZINC000379196019 712370866 /nfs/dbraw/zinc/37/08/66/712370866.db2.gz XDZXVNSGYCJBDO-ZETCQYMHSA-N -2 3 203.238 0.944 20 0 BCADHL CCc1cccc(C(=O)Nc2nnn[n-]2)c1[O-] ZINC000094155538 345681083 /nfs/dbraw/zinc/68/10/83/345681083.db2.gz DECWUJQZKHRPNJ-UHFFFAOYSA-N -2 3 233.231 0.720 20 0 BCADHL CCc1cccc(C(=O)Nc2nn[n-]n2)c1[O-] ZINC000094155538 345681086 /nfs/dbraw/zinc/68/10/86/345681086.db2.gz DECWUJQZKHRPNJ-UHFFFAOYSA-N -2 3 233.231 0.720 20 0 BCADHL C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccco1 ZINC000309537954 350709141 /nfs/dbraw/zinc/70/91/41/350709141.db2.gz DENLXPVFHDRXLK-ZETCQYMHSA-N -2 3 247.272 0.811 20 0 BCADHL Cc1ccc([O-])c(NC(=O)c2c[n-]nn2)n1 ZINC000345923506 354808269 /nfs/dbraw/zinc/80/82/69/354808269.db2.gz HZCICONWFGWALL-UHFFFAOYSA-N -2 3 219.204 0.466 20 0 BCADHL CC(C)C[C@H](C(=O)[O-])N(C)CC(=O)[O-] ZINC000629486069 361091705 /nfs/dbraw/zinc/09/17/05/361091705.db2.gz VAMGJSSLPBQVGS-SSDOTTSWSA-N -2 3 203.238 0.502 20 0 BCADHL Cc1nc(=NCCc2c(C)[n-][nH]c2=O)s[n-]1 ZINC000381528360 367424582 /nfs/dbraw/zinc/42/45/82/367424582.db2.gz XVFVWSFUJYXFNH-SSDOTTSWSA-N -2 3 239.304 0.192 20 0 BCADHL O=C(Nc1ccncc1[O-])c1cncc([O-])c1 ZINC000339940507 182085030 /nfs/dbraw/zinc/08/50/30/182085030.db2.gz UWIWSJBNZHFMSB-UHFFFAOYSA-N -2 3 231.211 0.562 20 0 BCADHL CCCN(CC(=O)[O-])[C@@H](CC)C(=O)[O-] ZINC000191440056 169098541 /nfs/dbraw/zinc/09/85/41/169098541.db2.gz CRQJRHMVHVUNKD-ZETCQYMHSA-N -2 3 203.238 0.646 20 0 BCADHL CCC[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000034972402 169272908 /nfs/dbraw/zinc/27/29/08/169272908.db2.gz FYOWTLKOPAFNCX-UHFFFAOYSA-N -2 3 233.245 0.666 20 0 BCADHL CCC[C@@H]([N-]C(=O)C(C)(F)F)c1nn[n-]n1 ZINC000294973795 169394854 /nfs/dbraw/zinc/39/48/54/169394854.db2.gz NFVTXWQGGTZLBV-RXMQYKEDSA-N -2 3 233.222 0.812 20 0 BCADHL O=C([O-])c1ccc(CNC(=O)c2c[n-]nn2)cc1 ZINC000070142858 384465104 /nfs/dbraw/zinc/46/51/04/384465104.db2.gz VUXKEJGKSOOAMR-UHFFFAOYSA-N -2 3 246.226 0.433 20 0 BCADHL O=C([O-])c1ccc(CNC(=O)c2cnn[n-]2)cc1 ZINC000070142858 384465108 /nfs/dbraw/zinc/46/51/08/384465108.db2.gz VUXKEJGKSOOAMR-UHFFFAOYSA-N -2 3 246.226 0.433 20 0 BCADHL O=C([O-])c1ccc(CNC(=O)c2cn[n-]n2)cc1 ZINC000070142858 384465114 /nfs/dbraw/zinc/46/51/14/384465114.db2.gz VUXKEJGKSOOAMR-UHFFFAOYSA-N -2 3 246.226 0.433 20 0 BCADHL Cc1cccc(C(=O)Nc2nnn[n-]2)c1[O-] ZINC000039350359 385135538 /nfs/dbraw/zinc/13/55/38/385135538.db2.gz QLYPBWBTHPXDGV-UHFFFAOYSA-N -2 3 219.204 0.466 20 0 BCADHL Cc1cccc(C(=O)Nc2nn[n-]n2)c1[O-] ZINC000039350359 385135542 /nfs/dbraw/zinc/13/55/42/385135542.db2.gz QLYPBWBTHPXDGV-UHFFFAOYSA-N -2 3 219.204 0.466 20 0 BCADHL COc1cc(C(=O)[N-]c2n[n-]c(OC)n2)on1 ZINC000359708321 387152687 /nfs/dbraw/zinc/15/26/87/387152687.db2.gz AGSXIBBODLYKRB-UHFFFAOYSA-N -2 3 239.191 0.062 20 0 BCADHL COc1cc(C(=O)[N-]c2nc(OC)n[n-]2)on1 ZINC000359708321 387152691 /nfs/dbraw/zinc/15/26/91/387152691.db2.gz AGSXIBBODLYKRB-UHFFFAOYSA-N -2 3 239.191 0.062 20 0 BCADHL CC[C@@H](NC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000035409362 387135121 /nfs/dbraw/zinc/13/51/21/387135121.db2.gz JEHHGRDFGYGTDB-SSDOTTSWSA-N -2 3 248.242 0.551 20 0 BCADHL C[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccco1 ZINC000277194338 388353794 /nfs/dbraw/zinc/35/37/94/388353794.db2.gz DOXGIRSVBRKMTB-ZCFIWIBFSA-N -2 3 233.245 0.421 20 0 BCADHL CCC(CC)(CNC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000137634460 388564293 /nfs/dbraw/zinc/56/42/93/388564293.db2.gz FQKMAINGQXHSRX-UHFFFAOYSA-N -2 3 240.263 0.426 20 0 BCADHL CCC(CC)(CNC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000137634460 388564296 /nfs/dbraw/zinc/56/42/96/388564296.db2.gz FQKMAINGQXHSRX-UHFFFAOYSA-N -2 3 240.263 0.426 20 0 BCADHL CCC(CC)(CNC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000137634460 388564299 /nfs/dbraw/zinc/56/42/99/388564299.db2.gz FQKMAINGQXHSRX-UHFFFAOYSA-N -2 3 240.263 0.426 20 0 BCADHL O=C([O-])CC[N-]C(=O)C(F)(F)C(F)F ZINC000225937623 388692586 /nfs/dbraw/zinc/69/25/86/388692586.db2.gz ZJPISMSONVFSCG-UHFFFAOYSA-N -2 3 217.118 0.478 20 0 BCADHL Cc1csc(S(=O)(=O)[N-]CC(=O)[O-])c1 ZINC000263218298 135340242 /nfs/dbraw/zinc/34/02/42/135340242.db2.gz QAZAJBNTGHWRKU-UHFFFAOYSA-N -2 3 235.286 0.419 20 0 BCADHL Cc1ccc(NC(=O)c2n[nH]c(=O)[n-]2)c([O-])c1 ZINC000048726850 411213563 /nfs/dbraw/zinc/21/35/63/411213563.db2.gz BFPYXCAYHHRECR-UHFFFAOYSA-N -2 3 234.215 0.777 20 0 BCADHL C[C@H](C[N-]S(=O)(=O)c1ccccn1)C(=O)[O-] ZINC000653492547 411382827 /nfs/dbraw/zinc/38/28/27/411382827.db2.gz QTUXXBJCSALGRM-SSDOTTSWSA-N -2 3 244.272 0.081 20 0 BCADHL C[C@@H]([N-]c1nc(C2CCOCC2)no1)C(=O)[O-] ZINC000662881656 412334530 /nfs/dbraw/zinc/33/45/30/412334530.db2.gz BALDDXMEIGYFEC-ZCFIWIBFSA-N -2 3 241.247 0.849 20 0 BCADHL COc1ccc(C(=O)NCC(=O)[O-])c([O-])c1 ZINC000019474227 175058689 /nfs/dbraw/zinc/05/86/89/175058689.db2.gz JXJVNPKQDNFVFE-UHFFFAOYSA-N -2 3 225.200 0.215 20 0 BCADHL COc1cccc(C(=O)N(C)CC(=O)[O-])c1[O-] ZINC000019504463 175242887 /nfs/dbraw/zinc/24/28/87/175242887.db2.gz FAFAOAZYNYPKCS-UHFFFAOYSA-N -2 3 239.227 0.557 20 0 BCADHL COc1nc([N-]C(=O)c2cc(C)no2)n[n-]1 ZINC000126836121 175393206 /nfs/dbraw/zinc/39/32/06/175393206.db2.gz JCGGVSCEUAOELN-UHFFFAOYSA-N -2 3 223.192 0.362 20 0 BCADHL COc1nc([N-]C(=O)c2snnc2C)n[n-]1 ZINC000129415862 175395858 /nfs/dbraw/zinc/39/58/58/175395858.db2.gz VLEVPFHJMFPOCL-UHFFFAOYSA-N -2 3 240.248 0.226 20 0 BCADHL CCc1cc(=O)[n-]c(CN(CC)CC(=O)[O-])n1 ZINC000570576513 323063250 /nfs/dbraw/zinc/06/32/50/323063250.db2.gz FFIHWJZXQKNWRU-UHFFFAOYSA-N -2 3 239.275 0.651 20 0 BCADHL Cc1n[nH]c(C(=O)NCc2ncccc2[O-])c1[O-] ZINC000684350999 488298381 /nfs/dbraw/zinc/29/83/81/488298381.db2.gz MPRNBCFGVCPQQX-UHFFFAOYSA-N -2 3 248.242 0.454 20 0 BCADHL C[C@H]1C[C@@H]1C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898750187 584156923 /nfs/dbraw/zinc/15/69/23/584156923.db2.gz FMDFUDRYJVXRKC-WDSKDSINSA-N -2 3 223.232 0.160 20 0 BCADHL C[C@@H]1C[C@@H]1C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898750184 584156973 /nfs/dbraw/zinc/15/69/73/584156973.db2.gz FMDFUDRYJVXRKC-RITPCOANSA-N -2 3 223.232 0.160 20 0 BCADHL CC(C)(F)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898754975 584157154 /nfs/dbraw/zinc/15/71/54/584157154.db2.gz DNVOJYRYVVDUOV-UHFFFAOYSA-N -2 3 229.211 0.252 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@@H]1CC=CCC1 ZINC000898749289 584157184 /nfs/dbraw/zinc/15/71/84/584157184.db2.gz ALWBVLZHTKMHFO-MRVPVSSYSA-N -2 3 249.270 0.860 20 0 BCADHL CC(C)(C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898754076 584157188 /nfs/dbraw/zinc/15/71/88/584157188.db2.gz SYEGIYZFKZITPS-UHFFFAOYSA-N -2 3 225.248 0.550 20 0 BCADHL CC[C@@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898749606 584157603 /nfs/dbraw/zinc/15/76/03/584157603.db2.gz CIGOKAFMQCDVNF-ZCFIWIBFSA-N -2 3 225.248 0.550 20 0 BCADHL O=C([O-])[C@@H]1CC[C@H]1C(=O)Nc1ncccc1[O-] ZINC000901982987 584511844 /nfs/dbraw/zinc/51/18/44/584511844.db2.gz MNLGQAHSDQAPHG-RNFRBKRXSA-N -2 3 236.227 0.837 20 0 BCADHL C[C@H](CNC(=O)c1cc(F)c[n-]c1=O)C(=O)[O-] ZINC000902024188 584512608 /nfs/dbraw/zinc/51/26/08/584512608.db2.gz OFTVLRNZQGAZPQ-RXMQYKEDSA-N -2 3 242.206 0.377 20 0 BCADHL O=C([O-])[C@@H]1C[C@@H]1C[N-]S(=O)(=O)c1ccco1 ZINC000903030497 584718052 /nfs/dbraw/zinc/71/80/52/584718052.db2.gz CUCYYACYDAZCRN-RNFRBKRXSA-N -2 3 245.256 0.279 20 0 BCADHL [O-]C(=NOC[C@@H]1CCOC1)N=c1cn[n-]s1 ZINC000755341619 585297903 /nfs/dbraw/zinc/29/79/03/585297903.db2.gz YIEMWEXETPFWQN-ZCFIWIBFSA-N -2 3 244.276 0.628 20 0 BCADHL C[C@H](CNC(=O)c1ccc(N)cc1[O-])C(=O)[O-] ZINC000763033970 585442012 /nfs/dbraw/zinc/44/20/12/585442012.db2.gz PHAZCZXPNBKRPL-ZCFIWIBFSA-N -2 3 238.243 0.425 20 0 BCADHL CCO[N-]C(=O)c1ccc2n[n-]c(=S)n2c1 ZINC000773748473 585643314 /nfs/dbraw/zinc/64/33/14/585643314.db2.gz DJGUWAIQRJYVES-UHFFFAOYSA-N -2 3 238.272 0.699 20 0 BCADHL O=C([N-]N1CCCC1=O)c1ncccc1[O-] ZINC000780701046 585783438 /nfs/dbraw/zinc/78/34/38/585783438.db2.gz AYEDIHHKMCOXAC-UHFFFAOYSA-N -2 3 221.216 0.054 20 0 BCADHL O=C([N-]C1(c2nn[n-]n2)CCCC1)C(F)F ZINC000787377712 585908284 /nfs/dbraw/zinc/90/82/84/585908284.db2.gz BEKOSUZUSDFFNC-UHFFFAOYSA-N -2 3 231.206 0.350 20 0 BCADHL CCON=C([O-])N=c1[n-]nc(OC)s1 ZINC000801747757 586270679 /nfs/dbraw/zinc/27/06/79/586270679.db2.gz XXRSEBBSKGVKEF-UHFFFAOYSA-N -2 3 218.238 0.620 20 0 BCADHL CCO[N-]C(=O)N=c1[n-]nc(OC)s1 ZINC000801747757 586270681 /nfs/dbraw/zinc/27/06/81/586270681.db2.gz XXRSEBBSKGVKEF-UHFFFAOYSA-N -2 3 218.238 0.620 20 0 BCADHL C[C@H](NC(=O)/C=C/c1cncc([O-])c1)C(=O)[O-] ZINC000820113523 587023036 /nfs/dbraw/zinc/02/30/36/587023036.db2.gz BGRKLFDNDRJQLW-AIYRYJHASA-N -2 3 236.227 0.390 20 0 BCADHL Cc1cc(C(=O)OCC(=O)[O-])ccc1[O-] ZINC000820963764 587085109 /nfs/dbraw/zinc/08/51/09/587085109.db2.gz RVWNRWOWABBLOR-UHFFFAOYSA-N -2 3 210.185 0.942 20 0 BCADHL O=C([O-])CCNC(=O)/C=C/c1cncc([O-])c1 ZINC000821524847 587125526 /nfs/dbraw/zinc/12/55/26/587125526.db2.gz CJLNVAVJTHSUJA-OWOJBTEDSA-N -2 3 236.227 0.391 20 0 BCADHL CO[N-]C(=O)CC1C[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000829060877 587481133 /nfs/dbraw/zinc/48/11/33/587481133.db2.gz FUJLVQLUQWPQBI-CBLAIPOGSA-N -2 3 242.275 0.975 20 0 BCADHL O=C([O-])NC1(C(=O)[N-]C2=NCCS2)CC1 ZINC000832155894 587647044 /nfs/dbraw/zinc/64/70/44/587647044.db2.gz SGMADSCJNLVMHO-UHFFFAOYSA-N -2 3 229.261 0.006 20 0 BCADHL CCO[N-]C(=O)C[N-]c1nnc(C2CC2)o1 ZINC000845719052 588242583 /nfs/dbraw/zinc/24/25/83/588242583.db2.gz XBNVQTMUBUUPBR-UHFFFAOYSA-N -2 3 226.236 0.427 20 0 BCADHL CCO[N-]C(=O)CNC(=O)c1ccccc1[O-] ZINC000846495515 588268519 /nfs/dbraw/zinc/26/85/19/588268519.db2.gz DNPKBKURBCCZJE-UHFFFAOYSA-N -2 3 238.243 0.190 20 0 BCADHL CCOCCO[N-]C(=O)Cc1cncc([O-])c1 ZINC000848374238 588374344 /nfs/dbraw/zinc/37/43/44/588374344.db2.gz WEOFOYXBPAPEIS-UHFFFAOYSA-N -2 3 240.259 0.414 20 0 BCADHL CCO[N-]C(=O)c1n[n-]c2ccccc2c1=O ZINC000109936799 588602369 /nfs/dbraw/zinc/60/23/69/588602369.db2.gz XZGJPARUHIUELE-UHFFFAOYSA-N -2 3 233.227 0.604 20 0 BCADHL C[C@@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-] ZINC000022219803 590389245 /nfs/dbraw/zinc/38/92/45/590389245.db2.gz OUNUDCIYAQUDHQ-RXMQYKEDSA-N -2 3 225.200 0.301 20 0 BCADHL CC(C)CO[N-]C(=O)CCCC(=O)[O-] ZINC000134227169 591903286 /nfs/dbraw/zinc/90/32/86/591903286.db2.gz UQDITRCLBIKUBN-UHFFFAOYSA-N -2 3 203.238 0.945 20 0 BCADHL O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ncccc1[O-] ZINC000739553339 600159111 /nfs/dbraw/zinc/15/91/11/600159111.db2.gz ODHAHOZSZNMQKB-WDSKDSINSA-N -2 3 222.200 0.446 20 0 BCADHL O=C([O-])[C@@H]1C[C@H]1C(=O)[N-]O[C@H]1CCCCO1 ZINC000739548599 600117368 /nfs/dbraw/zinc/11/73/68/600117368.db2.gz PJPBNSZVDZSREK-PRJMDXOYSA-N -2 3 229.232 0.282 20 0 BCADHL C[C@H](NC(=O)c1c([O-])cccc1O)C(=O)[O-] ZINC000232428553 601611216 /nfs/dbraw/zinc/61/12/16/601611216.db2.gz XQZYICCZIAAXLN-YFKPBYRVSA-N -2 3 225.200 0.301 20 0 BCADHL CCN(CC(=O)Nc1ncccc1[O-])C(=O)[O-] ZINC000739404061 602809493 /nfs/dbraw/zinc/80/94/93/602809493.db2.gz TYWFHEIQBAIHBZ-UHFFFAOYSA-N -2 3 239.231 0.726 20 0 BCADHL O=C([O-])N1CC(NC(=O)c2ccccc2[O-])C1 ZINC000740400871 604771968 /nfs/dbraw/zinc/77/19/68/604771968.db2.gz QYBGSCCUGDEBQM-UHFFFAOYSA-N -2 3 236.227 0.484 20 0 BCADHL O=C([O-])[C@@H]1CC[C@@H]1C(=O)[N-]O[C@H]1CCCCO1 ZINC000911798398 639820304 /nfs/dbraw/zinc/82/03/04/639820304.db2.gz FROYGBSULFXSGN-YIZRAAEISA-N -2 3 243.259 0.672 20 0 BCADHL CC(C)[C@H](CO)O[N-]C(=O)CCCC(=O)[O-] ZINC000911809900 639831186 /nfs/dbraw/zinc/83/11/86/639831186.db2.gz ACPZKZABQQVFIO-QMMMGPOBSA-N -2 3 233.264 0.306 20 0 BCADHL CC(C)[C@H](CO)O[N-]C(=O)CCCCC(=O)[O-] ZINC000911812022 639834053 /nfs/dbraw/zinc/83/40/53/639834053.db2.gz GSSVGOXPHPEXDW-VIFPVBQESA-N -2 3 247.291 0.696 20 0 BCADHL C[C@@H]([N-]S(=O)(=O)C(F)F)[C@H](C)C(=O)[O-] ZINC000164871158 640511892 /nfs/dbraw/zinc/51/18/92/640511892.db2.gz RQASZLBGCPMLCR-IUYQGCFVSA-N -2 3 231.220 0.238 20 0 BCADHL CCO[N-]C(=O)CC(C)(C)CC(=O)[O-] ZINC000083099222 643411355 /nfs/dbraw/zinc/41/13/55/643411355.db2.gz RCLHPTCYTXALGB-UHFFFAOYSA-N -2 3 203.238 0.945 20 0 BCADHL CC[C@H](CCC(=O)[O-])[N-]S(=O)(=O)C(F)F ZINC000391814982 711140010 /nfs/dbraw/zinc/14/00/10/711140010.db2.gz UNFPBTYRLKTUFK-RXMQYKEDSA-N -2 3 245.247 0.772 20 0 BCADHL C[C@@H](CC[N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000381192289 710607813 /nfs/dbraw/zinc/60/78/13/710607813.db2.gz ZANXOPDERGZEGY-ZETCQYMHSA-N -2 3 247.272 0.669 20 0 BCADHL COc1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000095720587 537866127 /nfs/dbraw/zinc/86/61/27/537866127.db2.gz IDSGYXXHPCKTBX-UHFFFAOYSA-N -2 3 217.246 0.772 20 0 BCADHL CCCN(CC(=O)[O-])[C@@H](C(=O)[O-])C1CC1 ZINC000635016535 345221674 /nfs/dbraw/zinc/22/16/74/345221674.db2.gz MLYDFYBERBWYDJ-SECBINFHSA-N -2 3 215.249 0.646 20 0 BCADHL C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccco1 ZINC000309537953 347095951 /nfs/dbraw/zinc/09/59/51/347095951.db2.gz DENLXPVFHDRXLK-SSDOTTSWSA-N -2 3 247.272 0.811 20 0 BCADHL CCOC(=O)c1cc(-c2nc[n-]n2)n[n-]1 ZINC000596646313 348604374 /nfs/dbraw/zinc/60/43/74/348604374.db2.gz QKRBQBKKAQKVHK-UHFFFAOYSA-N -2 3 207.193 0.372 20 0 BCADHL CC(C)(CCNC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000309167051 350114222 /nfs/dbraw/zinc/11/42/22/350114222.db2.gz ZCRICEXNLODIKI-UHFFFAOYSA-N -2 3 226.236 0.035 20 0 BCADHL CC(C)(CCNC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000309167051 350114225 /nfs/dbraw/zinc/11/42/25/350114225.db2.gz ZCRICEXNLODIKI-UHFFFAOYSA-N -2 3 226.236 0.035 20 0 BCADHL CC(C)(CCNC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000309167051 350114228 /nfs/dbraw/zinc/11/42/28/350114228.db2.gz ZCRICEXNLODIKI-UHFFFAOYSA-N -2 3 226.236 0.035 20 0 BCADHL CC(C)C[C@@H](C(=O)[O-])N(C)CC(=O)[O-] ZINC000629486070 361091562 /nfs/dbraw/zinc/09/15/62/361091562.db2.gz VAMGJSSLPBQVGS-ZETCQYMHSA-N -2 3 203.238 0.502 20 0 BCADHL O=C([O-])CCNC(=O)c1cccc([O-])c1 ZINC000021961945 182447360 /nfs/dbraw/zinc/44/73/60/182447360.db2.gz QFUNNWRGLZYTPR-UHFFFAOYSA-N -2 3 209.201 0.597 20 0 BCADHL CCC[C@@H]([N-]C(=O)C(F)F)c1nn[n-]n1 ZINC000279171275 169394372 /nfs/dbraw/zinc/39/43/72/169394372.db2.gz LAMMTAWBXNGAMI-SCSAIBSYSA-N -2 3 219.195 0.422 20 0 BCADHL C[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccccn1 ZINC000309363453 385549461 /nfs/dbraw/zinc/54/94/61/385549461.db2.gz MUHDBUQAEYQWPW-SSDOTTSWSA-N -2 3 244.272 0.223 20 0 BCADHL Cc1cccc(C(=O)NCc2n[nH]c(=O)[n-]2)c1[O-] ZINC000392634931 387240006 /nfs/dbraw/zinc/24/00/06/387240006.db2.gz WXDUSGRMYQPTTN-UHFFFAOYSA-N -2 3 248.242 0.454 20 0 BCADHL Cc1ccc([O-])c(C(=O)NCc2n[nH]c(=O)[n-]2)c1 ZINC000354777351 388544543 /nfs/dbraw/zinc/54/45/43/388544543.db2.gz YXADFHHRFYCUJG-UHFFFAOYSA-N -2 3 248.242 0.454 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-]CCCC(=O)[O-])o1 ZINC000263546278 135359752 /nfs/dbraw/zinc/35/97/52/135359752.db2.gz HDXRCRVMRNVJRR-UHFFFAOYSA-N -2 3 247.272 0.731 20 0 BCADHL CC(C)C[C@@H](NC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000070125642 410666452 /nfs/dbraw/zinc/66/64/52/410666452.db2.gz BJEYRBDBTPRBFC-ZCFIWIBFSA-N -2 3 226.236 0.034 20 0 BCADHL CC(C)C[C@@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000070125642 410666459 /nfs/dbraw/zinc/66/64/59/410666459.db2.gz BJEYRBDBTPRBFC-ZCFIWIBFSA-N -2 3 226.236 0.034 20 0 BCADHL CC(C)C[C@@H](NC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000070125642 410666465 /nfs/dbraw/zinc/66/64/65/410666465.db2.gz BJEYRBDBTPRBFC-ZCFIWIBFSA-N -2 3 226.236 0.034 20 0 BCADHL CCC[N-]S(=O)(=O)c1cc(C)c(C(=O)[O-])o1 ZINC000663419907 411655304 /nfs/dbraw/zinc/65/53/04/411655304.db2.gz MUHXSHBVLSMZJQ-UHFFFAOYSA-N -2 3 247.272 0.975 20 0 BCADHL COc1ccc(C(=O)N[C@H](C)C(=O)[O-])c([O-])c1 ZINC000019435885 175062749 /nfs/dbraw/zinc/06/27/49/175062749.db2.gz GCNPEMFHPWJXKL-ZCFIWIBFSA-N -2 3 239.227 0.604 20 0 BCADHL COc1ccc([O-])c(C(=O)Nc2nnn[n-]2)c1 ZINC000027634841 175156964 /nfs/dbraw/zinc/15/69/64/175156964.db2.gz LPIUFLKZWGXMBD-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL COc1ccc([O-])c(C(=O)Nc2nn[n-]n2)c1 ZINC000027634841 175156966 /nfs/dbraw/zinc/15/69/66/175156966.db2.gz LPIUFLKZWGXMBD-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL CN(Cc1n[n-]c(=O)o1)C(=O)c1ccccc1[O-] ZINC000673479929 488289633 /nfs/dbraw/zinc/28/96/33/488289633.db2.gz CYRVODJZDIPLEV-UHFFFAOYSA-N -2 3 249.226 0.753 20 0 BCADHL O=C([O-])Cc1ccc(NC(=O)c2nc[n-]n2)cc1 ZINC000110986544 588714707 /nfs/dbraw/zinc/71/47/07/588714707.db2.gz YLHOROBLWVZVSL-UHFFFAOYSA-N -2 3 246.226 0.684 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)C12CC(C1)C2 ZINC000898755381 584157358 /nfs/dbraw/zinc/15/73/58/584157358.db2.gz QFSUJUOKPQULBU-UHFFFAOYSA-N -2 3 235.243 0.304 20 0 BCADHL C[C@@H](CNC(=O)c1cc(F)c[n-]c1=O)C(=O)[O-] ZINC000902024189 584512448 /nfs/dbraw/zinc/51/24/48/584512448.db2.gz OFTVLRNZQGAZPQ-YFKPBYRVSA-N -2 3 242.206 0.377 20 0 BCADHL CSc1nc([N-]C(=O)c2cnsn2)n[n-]1 ZINC000748540882 585193780 /nfs/dbraw/zinc/19/37/80/585193780.db2.gz JWDWTSFCVUHKEW-UHFFFAOYSA-N -2 3 242.289 0.630 20 0 BCADHL O=C(Nc1cc(F)ccc1[O-])c1cc(=O)[nH][n-]1 ZINC000748854726 585197254 /nfs/dbraw/zinc/19/72/54/585197254.db2.gz XESYBQGXOSLDLW-UHFFFAOYSA-N -2 3 237.190 0.346 20 0 BCADHL [O-]C(=NOC1CCOCC1)N=c1cn[n-]s1 ZINC000755337539 585297882 /nfs/dbraw/zinc/29/78/82/585297882.db2.gz KKAQCVFLMZPSJH-UHFFFAOYSA-N -2 3 244.276 0.770 20 0 BCADHL CCO[N-]C(=O)N=c1ccnc2n(C)[n-]cc1-2 ZINC000806493618 586413337 /nfs/dbraw/zinc/41/33/37/586413337.db2.gz ZYIZXJZRWXMLQT-UHFFFAOYSA-N -2 3 235.247 0.415 20 0 BCADHL CCc1cc(=O)[n-]c(CN(C)CCC(=O)[O-])n1 ZINC000818335790 586886459 /nfs/dbraw/zinc/88/64/59/586886459.db2.gz JAACYDNKFLRZBA-UHFFFAOYSA-N -2 3 239.275 0.651 20 0 BCADHL O=C([O-])CNC(=O)/C=C\c1cncc([O-])c1 ZINC000821530073 587126129 /nfs/dbraw/zinc/12/61/29/587126129.db2.gz WYMIZDJMANNIIK-UPHRSURJSA-N -2 3 222.200 0.001 20 0 BCADHL C[C@H](CN(C)C(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000824848076 587289847 /nfs/dbraw/zinc/28/98/47/587289847.db2.gz LRZVRYURHIDXEG-ZCFIWIBFSA-N -2 3 245.304 0.451 20 0 BCADHL CC1(C(=O)NCc2nc([O-])cc(=O)[n-]2)CC=CC1 ZINC000825284185 587312767 /nfs/dbraw/zinc/31/27/67/587312767.db2.gz WODNJOGLUZFERC-UHFFFAOYSA-N -2 3 249.270 0.860 20 0 BCADHL C[C@]1(C(=O)NCc2nc([O-])cc(=O)[n-]2)C=CCC1 ZINC000825282816 587312932 /nfs/dbraw/zinc/31/29/32/587312932.db2.gz AOELDBNVNWORSS-LBPRGKRZSA-N -2 3 249.270 0.860 20 0 BCADHL CCO[N-]C(=O)[C@H](C)CN(C)C(=O)[O-] ZINC000827408257 587380279 /nfs/dbraw/zinc/38/02/79/587380279.db2.gz GLSNZENKJAIIOJ-ZCFIWIBFSA-N -2 3 204.226 0.300 20 0 BCADHL CN(CC[N-]C(=O)C(F)(F)C(F)F)C(=O)[O-] ZINC000828315787 587434365 /nfs/dbraw/zinc/43/43/65/587434365.db2.gz FDPOFAQKPVRFST-UHFFFAOYSA-N -2 3 246.160 0.613 20 0 BCADHL CO[N-]C(=O)CNC(=O)c1ccc([O-])c(C)c1 ZINC000832758213 587685231 /nfs/dbraw/zinc/68/52/31/587685231.db2.gz VLCYPVKOCPHMFA-UHFFFAOYSA-N -2 3 238.243 0.108 20 0 BCADHL CC(C)CO[N-]C(=O)[C@H](C)CC(=O)[O-] ZINC000833488242 587717040 /nfs/dbraw/zinc/71/70/40/587717040.db2.gz LQMPZBLHXFTUDL-SSDOTTSWSA-N -2 3 203.238 0.801 20 0 BCADHL O=C(CCc1nn[n-]n1)[N-]OCc1ccccc1 ZINC000864597866 589381592 /nfs/dbraw/zinc/38/15/92/589381592.db2.gz WHFPAUKLBCCZHQ-UHFFFAOYSA-N -2 3 247.258 0.380 20 0 BCADHL O=C(CCc1nnn[n-]1)[N-]OCc1ccccc1 ZINC000864597866 589381593 /nfs/dbraw/zinc/38/15/93/589381593.db2.gz WHFPAUKLBCCZHQ-UHFFFAOYSA-N -2 3 247.258 0.380 20 0 BCADHL O=C([O-])CCCCC[N-]S(=O)(=O)C(F)F ZINC000020082490 590071982 /nfs/dbraw/zinc/07/19/82/590071982.db2.gz FFPHRNRXKUWRRH-UHFFFAOYSA-N -2 3 245.247 0.773 20 0 BCADHL CO[N-]C(=O)[C@@H]1CCC[C@@H]1NC(=O)[O-] ZINC000739848010 603018147 /nfs/dbraw/zinc/01/81/47/603018147.db2.gz CEVSJHPLLHNKSB-RITPCOANSA-N -2 3 202.210 0.100 20 0 BCADHL Cc1cc(=O)[n-]c(CN(C)CCC(=O)[O-])n1 ZINC000700434179 597127136 /nfs/dbraw/zinc/12/71/36/597127136.db2.gz FWULLCGZLCMAKJ-UHFFFAOYSA-N -2 3 225.248 0.397 20 0 BCADHL CC[C@@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-] ZINC000035409824 597224007 /nfs/dbraw/zinc/22/40/07/597224007.db2.gz MPHZBNKRCPIXKJ-MRVPVSSYSA-N -2 3 239.227 0.691 20 0 BCADHL O=C([O-])NCCC(=O)Nc1ncccc1[O-] ZINC000739946433 599783656 /nfs/dbraw/zinc/78/36/56/599783656.db2.gz AIJKUSNOVVHJII-UHFFFAOYSA-N -2 3 225.204 0.383 20 0 BCADHL O=C([O-])[C@@H]1CCC[C@@H](C(=O)Nc2nnn[n-]2)C1 ZINC000709776192 600958606 /nfs/dbraw/zinc/95/86/06/600958606.db2.gz HQQFBBYXFHBRBH-PHDIDXHHSA-N -2 3 239.235 0.029 20 0 BCADHL Cc1cc(=O)[n-]c(CN2CCC[C@H]2C(=O)[O-])n1 ZINC000700434203 602313274 /nfs/dbraw/zinc/31/32/74/602313274.db2.gz HXEYVWVFRPFHIW-QMMMGPOBSA-N -2 3 237.259 0.540 20 0 BCADHL COCCO[N-]C(=O)[C@H]1CCC[C@H]1NC(=O)[O-] ZINC000829007925 604086167 /nfs/dbraw/zinc/08/61/67/604086167.db2.gz SLFGDZQRZKYNRD-JGVFFNPUSA-N -2 3 246.263 0.117 20 0 BCADHL CCO[N-]C(=O)Cc1ccc(C(=O)[O-])cc1 ZINC000911800648 639822392 /nfs/dbraw/zinc/82/23/92/639822392.db2.gz PUACPCDASQOWRK-UHFFFAOYSA-N -2 3 223.228 0.995 20 0 BCADHL CO[N-]C(=O)CNC(=O)c1c(C)cccc1[O-] ZINC000832740505 641680984 /nfs/dbraw/zinc/68/09/84/641680984.db2.gz BNFIOBMXMORJTM-UHFFFAOYSA-N -2 3 238.243 0.108 20 0 BCADHL CC(C)(CC(=O)[O-])[N-]S(=O)(=O)C(F)F ZINC000082771018 643526273 /nfs/dbraw/zinc/52/62/73/643526273.db2.gz NSVOIVSLGNRVDB-UHFFFAOYSA-N -2 3 231.220 0.382 20 0 BCADHL C[C@@H](CC[N-]S(=O)(=O)C(F)F)CC(=O)[O-] ZINC000392831638 711153496 /nfs/dbraw/zinc/15/34/96/711153496.db2.gz FJPYREAHKCJRPZ-YFKPBYRVSA-N -2 3 245.247 0.629 20 0 BCADHL CC[C@H](NC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000035409361 398140014 /nfs/dbraw/zinc/14/00/14/398140014.db2.gz JEHHGRDFGYGTDB-ZETCQYMHSA-N -2 3 248.242 0.551 20 0 BCADHL C[C@H](C[N-]S(=O)(=O)c1ccco1)CC(=O)[O-] ZINC000277337336 398173068 /nfs/dbraw/zinc/17/30/68/398173068.db2.gz VZJJPQMFZSEXTM-ZETCQYMHSA-N -2 3 247.272 0.669 20 0 BCADHL O=C([O-])[C@H]([N-]S(=O)(=O)c1ccco1)C1CC1 ZINC000381511586 346215652 /nfs/dbraw/zinc/21/56/52/346215652.db2.gz RDMQKZIRZWIRIP-MRVPVSSYSA-N -2 3 245.256 0.421 20 0 BCADHL Cc1ccc([O-])c(C(=O)NCCC(=O)[O-])c1 ZINC000019273161 347309823 /nfs/dbraw/zinc/30/98/23/347309823.db2.gz HSRDMCLJRWSSTM-UHFFFAOYSA-N -2 3 223.228 0.905 20 0 BCADHL CCS(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1O ZINC000037474033 358070438 /nfs/dbraw/zinc/07/04/38/358070438.db2.gz DASJGLVSSWUFND-UHFFFAOYSA-N -2 3 245.256 0.852 20 0 BCADHL CC(=O)c1ccc([O-])c(NC(=O)c2nc[n-]n2)c1 ZINC000436678718 201335038 /nfs/dbraw/zinc/33/50/38/201335038.db2.gz HNFCNAGYKZKIDI-UHFFFAOYSA-N -2 3 246.226 0.965 20 0 BCADHL Cc1ccc(C(=O)Nc2nnn[n-]2)c([O-])c1C ZINC000436534937 201332542 /nfs/dbraw/zinc/33/25/42/201332542.db2.gz JIOVYHUWGBHTHB-UHFFFAOYSA-N -2 3 233.231 0.774 20 0 BCADHL Cc1ccc(C(=O)Nc2nn[n-]n2)c([O-])c1C ZINC000436534937 201332544 /nfs/dbraw/zinc/33/25/44/201332544.db2.gz JIOVYHUWGBHTHB-UHFFFAOYSA-N -2 3 233.231 0.774 20 0 BCADHL CCC[C@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000261561500 384383684 /nfs/dbraw/zinc/38/36/84/384383684.db2.gz APZUWFLXHPIJIT-ZETCQYMHSA-N -2 3 247.272 0.811 20 0 BCADHL C[C@@H](CNC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000054333206 384828506 /nfs/dbraw/zinc/82/85/06/384828506.db2.gz NUZAFFWGDIVROG-LURJTMIESA-N -2 3 248.242 0.408 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-]CC(=O)[O-])c(F)c1 ZINC000238856685 386537401 /nfs/dbraw/zinc/53/74/01/386537401.db2.gz WUPCBEDWQDRQIZ-UHFFFAOYSA-N -2 3 247.247 0.497 20 0 BCADHL COC(=O)c1cnc(SCc2nnn[n-]2)[n-]1 ZINC000278653691 386561728 /nfs/dbraw/zinc/56/17/28/386561728.db2.gz MOKVLOJVHOWMRS-UHFFFAOYSA-N -2 3 240.248 0.002 20 0 BCADHL COC(=O)c1cnc(SCc2nn[n-]n2)[n-]1 ZINC000278653691 386561745 /nfs/dbraw/zinc/56/17/45/386561745.db2.gz MOKVLOJVHOWMRS-UHFFFAOYSA-N -2 3 240.248 0.002 20 0 BCADHL COC(=O)c1c[n-]c(SCc2nnn[n-]2)n1 ZINC000278653691 386561751 /nfs/dbraw/zinc/56/17/51/386561751.db2.gz MOKVLOJVHOWMRS-UHFFFAOYSA-N -2 3 240.248 0.002 20 0 BCADHL COC(=O)c1c[n-]c(SCc2nn[n-]n2)n1 ZINC000278653691 386561761 /nfs/dbraw/zinc/56/17/61/386561761.db2.gz MOKVLOJVHOWMRS-UHFFFAOYSA-N -2 3 240.248 0.002 20 0 BCADHL O=C([O-])CC[N-]S(=O)(=O)c1ccco1 ZINC000261528196 388404066 /nfs/dbraw/zinc/40/40/66/388404066.db2.gz JUCVZZRCABFXIE-UHFFFAOYSA-N -2 3 219.218 0.033 20 0 BCADHL C[C@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000261529721 388529543 /nfs/dbraw/zinc/52/95/43/388529543.db2.gz UKOPUNJVIOYZIZ-YFKPBYRVSA-N -2 3 219.218 0.031 20 0 BCADHL O=C([N-]c1n[n-]c(C(F)(F)F)n1)c1ccon1 ZINC000352567679 411627316 /nfs/dbraw/zinc/62/73/16/411627316.db2.gz NSSAXAYRJZBYJO-UHFFFAOYSA-N -2 3 247.136 1.064 20 0 BCADHL COc1ccc(C(=O)NCCC(=O)[O-])c([O-])c1 ZINC000019435365 175059213 /nfs/dbraw/zinc/05/92/13/175059213.db2.gz WBAZFPWQABEHQN-UHFFFAOYSA-N -2 3 239.227 0.605 20 0 BCADHL COc1ccc([O-])c(C(=O)NCC(=O)[O-])c1 ZINC000037433639 175157638 /nfs/dbraw/zinc/15/76/38/175157638.db2.gz BPRVTDCJVNTUON-UHFFFAOYSA-N -2 3 225.200 0.215 20 0 BCADHL O=C([O-])[C@@H]1CC[C@H](N=c2ncnc3[nH][n-]cc2-3)C1 ZINC000566297626 326030283 /nfs/dbraw/zinc/03/02/83/326030283.db2.gz KBLKRQKVJFRPRI-RQJHMYQMSA-N -2 3 247.258 0.392 20 0 BCADHL CC[C@@H](N=c1ncnc2[nH][n-]cc1-2)C(=O)[O-] ZINC000668159590 488210700 /nfs/dbraw/zinc/21/07/00/488210700.db2.gz NLNSTBLELAVBRO-ZCFIWIBFSA-N -2 3 221.220 0.002 20 0 BCADHL CC1N=NC(C(=O)[N-]c2nncn2C2CC2)=C1[O-] ZINC000671868423 488231781 /nfs/dbraw/zinc/23/17/81/488231781.db2.gz XAJCSYZTVVKWOS-UHFFFAOYSA-N -2 3 248.246 0.602 20 0 BCADHL COc1nc([N-]C(=O)c2cocn2)n[n-]1 ZINC000679320101 488334981 /nfs/dbraw/zinc/33/49/81/488334981.db2.gz JUWALNGAONXSOO-UHFFFAOYSA-N -2 3 209.165 0.054 20 0 BCADHL C[C@@H](OC(=O)c1ccc([O-])cc1O)C(=O)[O-] ZINC000737703933 583636398 /nfs/dbraw/zinc/63/63/98/583636398.db2.gz HKNHGFAYLOCDOC-RXMQYKEDSA-N -2 3 226.184 0.728 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)C1(F)CC1 ZINC000898754316 584157217 /nfs/dbraw/zinc/15/72/17/584157217.db2.gz GOKRQJVZCDYENQ-UHFFFAOYSA-N -2 3 227.195 0.006 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@@H]1CC12CC2 ZINC000898755688 584157264 /nfs/dbraw/zinc/15/72/64/584157264.db2.gz WGHBYJMGZKBEDC-LURJTMIESA-N -2 3 235.243 0.304 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@H]1CC12CC2 ZINC000898755689 584157477 /nfs/dbraw/zinc/15/74/77/584157477.db2.gz WGHBYJMGZKBEDC-ZCFIWIBFSA-N -2 3 235.243 0.304 20 0 BCADHL O=C([O-])CCCNC(=O)c1cc(F)c[n-]c1=O ZINC000901438707 584445789 /nfs/dbraw/zinc/44/57/89/584445789.db2.gz OLQVMKSUBJUKHN-UHFFFAOYSA-N -2 3 242.206 0.521 20 0 BCADHL CN(CCC(=O)[O-])C(=O)c1cc(F)c[n-]c1=O ZINC000901459478 584450541 /nfs/dbraw/zinc/45/05/41/584450541.db2.gz OCGWDXBTCDNPQM-UHFFFAOYSA-N -2 3 242.206 0.473 20 0 BCADHL CSc1n[n-]c(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])n1 ZINC000738215776 585041726 /nfs/dbraw/zinc/04/17/26/585041726.db2.gz RBJZUQUQKPTXCQ-IMJSIDKUSA-N -2 3 242.260 0.186 20 0 BCADHL CSc1nc(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])n[n-]1 ZINC000738215776 585041727 /nfs/dbraw/zinc/04/17/27/585041727.db2.gz RBJZUQUQKPTXCQ-IMJSIDKUSA-N -2 3 242.260 0.186 20 0 BCADHL CCOCCON=C([O-])N=c1cn[n-]s1 ZINC000755365802 585298408 /nfs/dbraw/zinc/29/84/08/585298408.db2.gz BRLLCECQMZEJME-UHFFFAOYSA-N -2 3 232.265 0.628 20 0 BCADHL O=C([N-]N1Cc2ccccc2C1=O)c1cn[n-]n1 ZINC000782084240 585807655 /nfs/dbraw/zinc/80/76/55/585807655.db2.gz RSQDRUJWBNXQKO-UHFFFAOYSA-N -2 3 243.226 0.106 20 0 BCADHL O=C(OCc1n[nH]c(=O)[n-]1)c1cc2occc2[n-]1 ZINC000786034520 585885856 /nfs/dbraw/zinc/88/58/56/585885856.db2.gz VQUKWZUDCVRHGB-UHFFFAOYSA-N -2 3 248.198 0.942 20 0 BCADHL CN(CC(=O)[O-])C(=O)/C=C\c1cncc([O-])c1 ZINC000820562893 587054601 /nfs/dbraw/zinc/05/46/01/587054601.db2.gz YLOYKSMPXVRLNO-IHWYPQMZSA-N -2 3 236.227 0.343 20 0 BCADHL C[C@H](CC(=O)[N-]C1=NCCS1)NC(=O)[O-] ZINC000824614532 587279247 /nfs/dbraw/zinc/27/92/47/587279247.db2.gz KPRNKNZYCVZNIE-RXMQYKEDSA-N -2 3 231.277 0.252 20 0 BCADHL O=C(CCCc1nnn[n-]1)[N-]OCC1CCC1 ZINC000824736356 587284783 /nfs/dbraw/zinc/28/47/83/587284783.db2.gz RELDNAHLZYZPPZ-UHFFFAOYSA-N -2 3 239.279 0.370 20 0 BCADHL O=C(CCCc1nn[n-]n1)[N-]OCC1CCC1 ZINC000824736356 587284785 /nfs/dbraw/zinc/28/47/85/587284785.db2.gz RELDNAHLZYZPPZ-UHFFFAOYSA-N -2 3 239.279 0.370 20 0 BCADHL CCO[N-]C(=O)CC1CN(C(=O)[O-])C1 ZINC000827408229 587380137 /nfs/dbraw/zinc/38/01/37/587380137.db2.gz FSLBRVDWZKROLY-UHFFFAOYSA-N -2 3 202.210 0.054 20 0 BCADHL CCO[N-]C(=O)C[N-]c1nnc(C(C)(C)C)o1 ZINC000882527908 591382481 /nfs/dbraw/zinc/38/24/81/591382481.db2.gz KMULSJSHJFITOT-UHFFFAOYSA-N -2 3 242.279 0.847 20 0 BCADHL O=C([O-])CCCOC(=O)c1cncc([O-])c1 ZINC000738582660 597842882 /nfs/dbraw/zinc/84/28/82/597842882.db2.gz WZMHFSWJXYDDJI-UHFFFAOYSA-N -2 3 225.200 0.809 20 0 BCADHL CN(CCC(=O)[O-])C(=O)c1c([O-])cccc1O ZINC000232428953 598153286 /nfs/dbraw/zinc/15/32/86/598153286.db2.gz FJKRXBLHFJRLJS-UHFFFAOYSA-N -2 3 239.227 0.645 20 0 BCADHL O=C([O-])[C@@H]1C[C@@H]1C(=O)[N-]O[C@@H]1CCCCO1 ZINC000739548601 600117209 /nfs/dbraw/zinc/11/72/09/600117209.db2.gz PJPBNSZVDZSREK-XLPZGREQSA-N -2 3 229.232 0.282 20 0 BCADHL O=C([O-])Nc1cnc(C(=O)[N-]c2cnoc2)cn1 ZINC000834279801 606022376 /nfs/dbraw/zinc/02/23/76/606022376.db2.gz YMDRTTUHEIQWQU-UHFFFAOYSA-N -2 3 249.186 0.807 20 0 BCADHL O=C([O-])COCCNC(=O)c1ccccc1[O-] ZINC000093226649 631566841 /nfs/dbraw/zinc/56/68/41/631566841.db2.gz CKTAEERHKHPJQB-UHFFFAOYSA-N -2 3 239.227 0.223 20 0 BCADHL C[C@@H](NC(=O)c1ccc(N)cc1[O-])C(=O)[O-] ZINC000309218518 631970503 /nfs/dbraw/zinc/97/05/03/631970503.db2.gz MUCHLOKDXCZWIP-RXMQYKEDSA-N -2 3 224.216 0.177 20 0 BCADHL CC(C)(CO)O[N-]C(=O)C12CC(C(=O)[O-])(C1)C2 ZINC000911815808 639804317 /nfs/dbraw/zinc/80/43/17/639804317.db2.gz ZBJHHGAMODJRFE-UHFFFAOYSA-N -2 3 243.259 0.060 20 0 BCADHL O=C([O-])CCCC(=O)[N-]OCc1cccnc1 ZINC000911806189 639828156 /nfs/dbraw/zinc/82/81/56/639828156.db2.gz OAABRRDKFGZYDG-UHFFFAOYSA-N -2 3 238.243 0.884 20 0 BCADHL C[C@H](CC[N-]S(=O)(=O)C(F)F)C(=O)[O-] ZINC000087633239 640952217 /nfs/dbraw/zinc/95/22/17/640952217.db2.gz KNUPURHEKSQNFA-SCSAIBSYSA-N -2 3 231.220 0.239 20 0 BCADHL CCO[N-]C(=O)c1c(C)[n-]c(=O)nc1SC ZINC000086437416 644134344 /nfs/dbraw/zinc/13/43/44/644134344.db2.gz ZJNPYJKMIPTYMV-UHFFFAOYSA-N -2 3 243.288 0.482 20 0 BCADHL COCCO[N-]C(=O)C[C@H](C)CC(=O)[O-] ZINC000134228289 711492226 /nfs/dbraw/zinc/49/22/26/711492226.db2.gz KJDFDVDZJACAPK-ZETCQYMHSA-N -2 3 219.237 0.182 20 0 BCADHL O=C([O-])CCCC[N-]S(=O)(=O)c1ccco1 ZINC000277365138 398174091 /nfs/dbraw/zinc/17/40/91/398174091.db2.gz YTATWMKLOKSTCX-UHFFFAOYSA-N -2 3 247.272 0.813 20 0 BCADHL C[C@@H](CC(=O)[O-])NC(=O)c1ccccc1[O-] ZINC000037458038 342931732 /nfs/dbraw/zinc/93/17/32/342931732.db2.gz SZNDOMKZQPSFIX-ZETCQYMHSA-N -2 3 223.228 0.985 20 0 BCADHL CCN(CC(=O)[O-])C(=O)c1ccc2n[n-]nc2c1 ZINC000038016428 343366205 /nfs/dbraw/zinc/36/62/05/343366205.db2.gz RWWCJQMJJZORJX-UHFFFAOYSA-N -2 3 248.242 0.505 20 0 BCADHL C[C@H](CC(=O)[O-])NC(=O)c1ccc2n[n-]nc2c1 ZINC000037457697 343345918 /nfs/dbraw/zinc/34/59/18/343345918.db2.gz MUYOZFQADGIALI-ZCFIWIBFSA-N -2 3 248.242 0.551 20 0 BCADHL Cc1cccc(C(=O)NCCC(=O)[O-])c1[O-] ZINC000019425838 179015723 /nfs/dbraw/zinc/01/57/23/179015723.db2.gz GAOLETHYYGZICO-UHFFFAOYSA-N -2 3 223.228 0.905 20 0 BCADHL O=C([O-])C1CCC(NC(=O)c2c[n-]nn2)CC1 ZINC000071215074 350092621 /nfs/dbraw/zinc/09/26/21/350092621.db2.gz HVWQMBQTVVQGAA-UHFFFAOYSA-N -2 3 238.247 0.178 20 0 BCADHL O=C([O-])C1CCC(NC(=O)c2cn[n-]n2)CC1 ZINC000071215074 350092625 /nfs/dbraw/zinc/09/26/25/350092625.db2.gz HVWQMBQTVVQGAA-UHFFFAOYSA-N -2 3 238.247 0.178 20 0 BCADHL O=C([O-])C1CCC(NC(=O)c2cnn[n-]2)CC1 ZINC000071215074 350092628 /nfs/dbraw/zinc/09/26/28/350092628.db2.gz HVWQMBQTVVQGAA-UHFFFAOYSA-N -2 3 238.247 0.178 20 0 BCADHL Cc1cccc(S(=O)(=O)[N-]CC(=O)[O-])c1F ZINC000336743708 188169613 /nfs/dbraw/zinc/16/96/13/188169613.db2.gz PNEZWJMHMJPBJQ-UHFFFAOYSA-N -2 3 247.247 0.497 20 0 BCADHL O=C(Nc1c([O-])cccc1F)c1c[n-]nn1 ZINC000608365810 355379155 /nfs/dbraw/zinc/37/91/55/355379155.db2.gz JXRAUNJDZHLOCB-UHFFFAOYSA-N -2 3 222.179 0.902 20 0 BCADHL O=C(Nc1c([O-])cccc1F)c1cnn[n-]1 ZINC000608365810 355379158 /nfs/dbraw/zinc/37/91/58/355379158.db2.gz JXRAUNJDZHLOCB-UHFFFAOYSA-N -2 3 222.179 0.902 20 0 BCADHL O=C(Nc1c([O-])cccc1F)c1cn[n-]n1 ZINC000608365810 355379160 /nfs/dbraw/zinc/37/91/60/355379160.db2.gz JXRAUNJDZHLOCB-UHFFFAOYSA-N -2 3 222.179 0.902 20 0 BCADHL CCc1n[n-]c([N-]C(=O)c2cc(C)no2)n1 ZINC000123183934 357213234 /nfs/dbraw/zinc/21/32/34/357213234.db2.gz NQUDAJKIYLXYEZ-UHFFFAOYSA-N -2 3 221.220 0.916 20 0 BCADHL Cc1nc(SCc2nnn[n-]2)[n-]c(=O)c1C ZINC000095328911 360335832 /nfs/dbraw/zinc/33/58/32/360335832.db2.gz KFENPHGLVSFMMY-UHFFFAOYSA-N -2 3 238.276 0.192 20 0 BCADHL Cc1nc(SCc2nn[n-]n2)[n-]c(=O)c1C ZINC000095328911 360335836 /nfs/dbraw/zinc/33/58/36/360335836.db2.gz KFENPHGLVSFMMY-UHFFFAOYSA-N -2 3 238.276 0.192 20 0 BCADHL CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)o1 ZINC000579226951 366738777 /nfs/dbraw/zinc/73/87/77/366738777.db2.gz DQUIGIDKTLPWSA-UHFFFAOYSA-N -2 3 247.272 0.975 20 0 BCADHL Cn1[n-]c(C(=O)NCc2ncccc2[O-])cc1=O ZINC000622570812 371000767 /nfs/dbraw/zinc/00/07/67/371000767.db2.gz TVBNSXCVARHGEV-UHFFFAOYSA-N -2 3 248.242 0.156 20 0 BCADHL CC(C)(NC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000040909828 384170325 /nfs/dbraw/zinc/17/03/25/384170325.db2.gz SIDHFFCGFIBHDV-UHFFFAOYSA-N -2 3 248.242 0.551 20 0 BCADHL O=C([O-])C1([N-]S(=O)(=O)c2ccco2)CCC1 ZINC000282641753 385934895 /nfs/dbraw/zinc/93/48/95/385934895.db2.gz CZABLQYPBGUQSO-UHFFFAOYSA-N -2 3 245.256 0.565 20 0 BCADHL COCCS(=O)(=O)[N-]c1cccc([O-])c1F ZINC000127906205 388732664 /nfs/dbraw/zinc/73/26/64/388732664.db2.gz BLHAXYIJZYQOFE-UHFFFAOYSA-N -2 3 249.263 0.919 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-][C@H](C)C(=O)[O-])o1 ZINC000263554114 135360401 /nfs/dbraw/zinc/36/04/01/135360401.db2.gz NAAWUFJVIIMSLO-ZCFIWIBFSA-N -2 3 233.245 0.339 20 0 BCADHL CC(C)[C@H](CN=c1ncnc2[nH][n-]cc1-2)C(=O)[O-] ZINC000656093851 411173808 /nfs/dbraw/zinc/17/38/08/411173808.db2.gz YEDKNQPUSMCFGG-ZETCQYMHSA-N -2 3 249.274 0.495 20 0 BCADHL O=C(Nc1ccccc1[O-])c1n[nH]c(=O)[n-]1 ZINC000048726999 411213016 /nfs/dbraw/zinc/21/30/16/411213016.db2.gz IBSMHKFFAQDJPG-UHFFFAOYSA-N -2 3 220.188 0.468 20 0 BCADHL C[C@@H](CC(=O)[O-])[N-]S(=O)(=O)c1ccco1 ZINC000277194334 411444570 /nfs/dbraw/zinc/44/45/70/411444570.db2.gz DOXGIRSVBRKMTB-LURJTMIESA-N -2 3 233.245 0.421 20 0 BCADHL CC[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000021816629 170136561 /nfs/dbraw/zinc/13/65/61/170136561.db2.gz LVXDIVLQLRERQQ-UHFFFAOYSA-N -2 3 235.286 0.745 20 0 BCADHL Cc1cc(S(=O)(=O)[N-]C(C)C)oc1C(=O)[O-] ZINC000663418777 411654947 /nfs/dbraw/zinc/65/49/47/411654947.db2.gz AMONFOSRJYBXCD-UHFFFAOYSA-N -2 3 247.272 0.973 20 0 BCADHL CO[C@](C)(C(=O)[O-])C(=O)Nc1ncccc1[O-] ZINC000663117240 412384866 /nfs/dbraw/zinc/38/48/66/412384866.db2.gz VYDSZWZCJMYIEW-JTQLQIEISA-N -2 3 240.215 0.215 20 0 BCADHL COc1ccc(C(=O)N[C@@H](C)C(=O)[O-])c([O-])c1 ZINC000019435883 175060835 /nfs/dbraw/zinc/06/08/35/175060835.db2.gz GCNPEMFHPWJXKL-LURJTMIESA-N -2 3 239.227 0.604 20 0 BCADHL COc1ccc([O-])c(C(=O)N[C@@H](C)C(=O)[O-])c1 ZINC000037434916 175157083 /nfs/dbraw/zinc/15/70/83/175157083.db2.gz XSIRFWKICIITFZ-LURJTMIESA-N -2 3 239.227 0.604 20 0 BCADHL COc1cccc(C(=O)Nc2nnn[n-]2)c1[O-] ZINC000027634566 175246511 /nfs/dbraw/zinc/24/65/11/175246511.db2.gz UUCJZYVIQHTVOQ-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL COc1nc([N-]C(=O)c2ccon2)n[n-]1 ZINC000127823132 175395667 /nfs/dbraw/zinc/39/56/67/175395667.db2.gz MHJHOTLXBOIWMH-UHFFFAOYSA-N -2 3 209.165 0.054 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-]C[C@H](C)C(=O)[O-])o1 ZINC000520806236 487630941 /nfs/dbraw/zinc/63/09/41/487630941.db2.gz JUJIDPYMKDKVLE-LURJTMIESA-N -2 3 247.272 0.587 20 0 BCADHL COc1n[n-]c(NC(=O)c2coc(C3CC3)n2)n1 ZINC000681637351 487828006 /nfs/dbraw/zinc/82/80/06/487828006.db2.gz REMSYDAWSUOVFC-UHFFFAOYSA-N -2 3 249.230 0.931 20 0 BCADHL CCC[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000566181051 326008154 /nfs/dbraw/zinc/00/81/54/326008154.db2.gz VKGAVLVAAOEKNL-UHFFFAOYSA-N -2 3 233.245 0.666 20 0 BCADHL C[C@H](CNC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000054309333 488244801 /nfs/dbraw/zinc/24/48/01/488244801.db2.gz UHNMXFLVEQCMGH-SSDOTTSWSA-N -2 3 223.228 0.843 20 0 BCADHL CCCCC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898749902 584157060 /nfs/dbraw/zinc/15/70/60/584157060.db2.gz DVKSKVVSBLNKQE-UHFFFAOYSA-N -2 3 225.248 0.694 20 0 BCADHL CC=C(CC)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898753463 584157192 /nfs/dbraw/zinc/15/71/92/584157192.db2.gz ACTMVOBVWVESLV-CLTKARDFSA-N -2 3 237.259 0.860 20 0 BCADHL CC(C)[C@@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898756490 584157376 /nfs/dbraw/zinc/15/73/76/584157376.db2.gz KBAPQKFGLUIZJP-SSDOTTSWSA-N -2 3 239.275 0.796 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)C1CCC1 ZINC000898751578 584157573 /nfs/dbraw/zinc/15/75/73/584157573.db2.gz MOYHCJAIVOFIDO-UHFFFAOYSA-N -2 3 223.232 0.304 20 0 BCADHL O=C([N-]O[C@@H]1CCCCO1)c1cc(=O)[n-]cn1 ZINC000858987561 588988498 /nfs/dbraw/zinc/98/84/98/588988498.db2.gz SRTZCIWZZBPTIM-SECBINFHSA-N -2 3 239.231 0.370 20 0 BCADHL CSc1nc([N-]C(=O)c2cnco2)n[n-]1 ZINC000758902270 585362142 /nfs/dbraw/zinc/36/21/42/585362142.db2.gz MOYDVCMSZKXLAT-UHFFFAOYSA-N -2 3 225.233 0.767 20 0 BCADHL CC[C@H](NC(=O)c1ccc(N)cc1[O-])C(=O)[O-] ZINC000763027432 585441545 /nfs/dbraw/zinc/44/15/45/585441545.db2.gz BYJCONNRDLRUIN-QMMMGPOBSA-N -2 3 238.243 0.567 20 0 BCADHL Nc1ccc(C(=O)NCCCC(=O)[O-])c([O-])c1 ZINC000763027364 585441557 /nfs/dbraw/zinc/44/15/57/585441557.db2.gz APOLXJAZVCPFMI-UHFFFAOYSA-N -2 3 238.243 0.569 20 0 BCADHL C[C@@H](CNC(=O)c1ccc(N)cc1[O-])C(=O)[O-] ZINC000763033968 585441844 /nfs/dbraw/zinc/44/18/44/585441844.db2.gz PHAZCZXPNBKRPL-LURJTMIESA-N -2 3 238.243 0.425 20 0 BCADHL CC(C)(NC(=O)c1ccc(N)cc1[O-])C(=O)[O-] ZINC000763092730 585443038 /nfs/dbraw/zinc/44/30/38/585443038.db2.gz SGYDOPLMBOZCOW-UHFFFAOYSA-N -2 3 238.243 0.567 20 0 BCADHL COc1ccc(NC(=O)c2cc(=O)[nH][n-]2)c([O-])c1 ZINC000785424822 585873429 /nfs/dbraw/zinc/87/34/29/585873429.db2.gz AZZAVQKLAJIOGZ-UHFFFAOYSA-N -2 3 249.226 0.215 20 0 BCADHL CCO[N-]C(=O)c1cc(=O)[n-]c(C2CC2)n1 ZINC000816831520 586767049 /nfs/dbraw/zinc/76/70/49/586767049.db2.gz WNOPNWGOQFOPQY-UHFFFAOYSA-N -2 3 223.232 0.741 20 0 BCADHL O=C([O-])C1(NCc2n[nH]c(=O)[n-]2)CCCCC1 ZINC000821483596 587121903 /nfs/dbraw/zinc/12/19/03/587121903.db2.gz PUHVRGMVTYMNQJ-UHFFFAOYSA-N -2 3 240.263 0.387 20 0 BCADHL O=C(Nc1cc(-c2nn[n-]n2)ccc1[O-])C1CC1 ZINC000823289171 587213834 /nfs/dbraw/zinc/21/38/34/587213834.db2.gz FCBZUSGPYBZCLS-UHFFFAOYSA-N -2 3 245.242 0.921 20 0 BCADHL CC(C)CO[N-]C(=O)c1cc(=O)[n-]cn1 ZINC000860345258 589095175 /nfs/dbraw/zinc/09/51/75/589095175.db2.gz FFTMRJWWUQWQFJ-UHFFFAOYSA-N -2 3 211.221 0.500 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)[N-]O[C@@H]1CCCCO1 ZINC000827303256 587375961 /nfs/dbraw/zinc/37/59/61/587375961.db2.gz CJJAFRKVMNWGBA-IONNQARKSA-N -2 3 231.248 0.672 20 0 BCADHL COCCO[N-]C(=O)[C@@H]1CCCN(C(=O)[O-])C1 ZINC000829008050 587479150 /nfs/dbraw/zinc/47/91/50/587479150.db2.gz TYHHFADQIJUXRH-MRVPVSSYSA-N -2 3 246.263 0.071 20 0 BCADHL CCOc1nc([N-]C(=O)c2nccs2)n[n-]1 ZINC000830403670 587550476 /nfs/dbraw/zinc/55/04/76/587550476.db2.gz JPHFBLUEZJNQSY-UHFFFAOYSA-N -2 3 239.260 0.912 20 0 BCADHL Cn1cc(NC(=O)c2cnn[n-]2)cc1C(=O)[O-] ZINC000833049811 587698152 /nfs/dbraw/zinc/69/81/52/587698152.db2.gz VDVBMPDKHIHHKT-UHFFFAOYSA-N -2 3 235.203 0.094 20 0 BCADHL Cn1cc(NC(=O)c2c[n-]nn2)cc1C(=O)[O-] ZINC000833049811 587698153 /nfs/dbraw/zinc/69/81/53/587698153.db2.gz VDVBMPDKHIHHKT-UHFFFAOYSA-N -2 3 235.203 0.094 20 0 BCADHL Cn1cc(NC(=O)c2cn[n-]n2)cc1C(=O)[O-] ZINC000833049811 587698154 /nfs/dbraw/zinc/69/81/54/587698154.db2.gz VDVBMPDKHIHHKT-UHFFFAOYSA-N -2 3 235.203 0.094 20 0 BCADHL CC(C)(C)[C@@H](NCc1n[nH]c(=O)[n-]1)C(=O)[O-] ZINC000833427722 587714641 /nfs/dbraw/zinc/71/46/41/587714641.db2.gz VMNFDFAGUBMIOM-LURJTMIESA-N -2 3 228.252 0.099 20 0 BCADHL O=C([O-])c1csc(NC(=O)c2nc[n-]n2)c1 ZINC000833784726 587731399 /nfs/dbraw/zinc/73/13/99/587731399.db2.gz KQOVUZSDOILGEY-UHFFFAOYSA-N -2 3 238.228 0.817 20 0 BCADHL CCCN(C)CC(=O)[N-]OC[C@@H](C)NC(=O)[O-] ZINC000833854169 587735929 /nfs/dbraw/zinc/73/59/29/587735929.db2.gz ULUCFRHDTFULTK-MRVPVSSYSA-N -2 3 247.295 0.032 20 0 BCADHL O=C(Cc1cncc([O-])c1)[N-]OC1CCC1 ZINC000848385375 588375695 /nfs/dbraw/zinc/37/56/95/588375695.db2.gz JSLWQHDZTIPOOQ-UHFFFAOYSA-N -2 3 222.244 0.930 20 0 BCADHL C[C@H](CCCC(=O)[O-])[N-]S(=O)(=O)C(F)F ZINC000122586497 589605796 /nfs/dbraw/zinc/60/57/96/589605796.db2.gz MYPGPZVCHYRQTC-RXMQYKEDSA-N -2 3 245.247 0.772 20 0 BCADHL C/C(=C/Cn1cc(Cl)c(=O)[n-]c1=O)C(=O)[O-] ZINC000211508362 591179023 /nfs/dbraw/zinc/17/90/23/591179023.db2.gz ZAIQHIXGZQEQPD-DJWKRKHSSA-N -2 3 244.634 0.221 20 0 BCADHL O=C([O-])[C@@H]1C[C@@H]1C(=O)Nc1ncccc1[O-] ZINC000739553336 600158851 /nfs/dbraw/zinc/15/88/51/600158851.db2.gz ODHAHOZSZNMQKB-NTSWFWBYSA-N -2 3 222.200 0.446 20 0 BCADHL CC(C)(C)[C@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000070841901 600645027 /nfs/dbraw/zinc/64/50/27/600645027.db2.gz OPYWXUQHHAKIDZ-ZCFIWIBFSA-N -2 3 226.236 0.034 20 0 BCADHL Nc1ccc(C(=O)NCCC(=O)[O-])c([O-])c1 ZINC000390360894 601296123 /nfs/dbraw/zinc/29/61/23/601296123.db2.gz RULNDIPRJYILNK-UHFFFAOYSA-N -2 3 224.216 0.179 20 0 BCADHL CSc1nc(NC(=O)[C@H](C)NC(=O)[O-])n[n-]1 ZINC000740025848 602064298 /nfs/dbraw/zinc/06/42/98/602064298.db2.gz WRTGTQGTBCUKSI-VKHMYHEASA-N -2 3 245.264 0.121 20 0 BCADHL CO[N-]C(=O)[C@@H]1CCC[C@H]1NC(=O)[O-] ZINC000739848009 603018281 /nfs/dbraw/zinc/01/82/81/603018281.db2.gz CEVSJHPLLHNKSB-PHDIDXHHSA-N -2 3 202.210 0.100 20 0 BCADHL CO[N-]C(=O)[C@H]1CCC[C@H]1NC(=O)[O-] ZINC000739848008 603018478 /nfs/dbraw/zinc/01/84/78/603018478.db2.gz CEVSJHPLLHNKSB-NTSWFWBYSA-N -2 3 202.210 0.100 20 0 BCADHL COCCO[N-]C(=O)[C@H]1CCC[C@@H]1NC(=O)[O-] ZINC000829007933 604086435 /nfs/dbraw/zinc/08/64/35/604086435.db2.gz SLFGDZQRZKYNRD-YUMQZZPRSA-N -2 3 246.263 0.117 20 0 BCADHL O=C([O-])NC1(C(=O)Nc2ncccc2[O-])CC1 ZINC000834155071 606067752 /nfs/dbraw/zinc/06/77/52/606067752.db2.gz YYXGCUFAVXLSRJ-UHFFFAOYSA-N -2 3 237.215 0.526 20 0 BCADHL CC[C@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000037731593 636666569 /nfs/dbraw/zinc/66/65/69/636666569.db2.gz VWHDDLZFOCRBTF-YFKPBYRVSA-N -2 3 247.276 0.185 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)[N-]OC[C@H]1CCOC1 ZINC000911802885 639824787 /nfs/dbraw/zinc/82/47/87/639824787.db2.gz LXEAYPNYCAGMKY-YUMQZZPRSA-N -2 3 231.248 0.182 20 0 BCADHL C[C@@H](CC(=O)[O-])CC(=O)[N-]OC[C@H]1CCOC1 ZINC000911803681 639825735 /nfs/dbraw/zinc/82/57/35/639825735.db2.gz UTKAUDKCRNUKBK-BDAKNGLRSA-N -2 3 245.275 0.572 20 0 BCADHL CC(C)(O)CO[N-]C(=O)CCCC(=O)[O-] ZINC000911806400 639827765 /nfs/dbraw/zinc/82/77/65/639827765.db2.gz FXHNOSWKQYOFMF-UHFFFAOYSA-N -2 3 219.237 0.060 20 0 BCADHL O=C([O-])CSCCC(=O)[N-]OCC1CC1 ZINC000911809791 639831087 /nfs/dbraw/zinc/83/10/87/639831087.db2.gz NPRVDKUAOXKCFF-UHFFFAOYSA-N -2 3 233.289 0.652 20 0 BCADHL CC[C@H](C[N-]S(=O)(=O)C(F)F)CC(=O)[O-] ZINC000087980890 641204116 /nfs/dbraw/zinc/20/41/16/641204116.db2.gz ZOYWNWOQEIHPHF-YFKPBYRVSA-N -2 3 245.247 0.629 20 0 BCADHL O=C([O-])[C@@H]1C[C@H]1C(=O)Nc1ncccc1[O-] ZINC000649465840 398266447 /nfs/dbraw/zinc/26/64/47/398266447.db2.gz ODHAHOZSZNMQKB-PHDIDXHHSA-N -2 3 222.200 0.446 20 0 BCADHL Cc1ccc([O-])c(C(=O)NCC(=O)[O-])c1 ZINC000019264404 348982749 /nfs/dbraw/zinc/98/27/49/348982749.db2.gz YCYYMCTXTWEGCY-UHFFFAOYSA-N -2 3 209.201 0.515 20 0 BCADHL CC(C)C[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000034972420 351370498 /nfs/dbraw/zinc/37/04/98/351370498.db2.gz QTUNDIZVJOOVCY-UHFFFAOYSA-N -2 3 247.272 0.912 20 0 BCADHL O=C(NCc1ncccc1[O-])c1cncc([O-])c1 ZINC000355435666 182273534 /nfs/dbraw/zinc/27/35/34/182273534.db2.gz OCDCZFZVDFCHRS-UHFFFAOYSA-N -2 3 245.238 0.818 20 0 BCADHL O=C(NCc1ncccc1[O-])c1ncccc1[O-] ZINC000352508969 182274193 /nfs/dbraw/zinc/27/41/93/182274193.db2.gz OHDSPKJHXKWTRC-UHFFFAOYSA-N -2 3 245.238 0.818 20 0 BCADHL CCC[C@@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000261561499 384384207 /nfs/dbraw/zinc/38/42/07/384384207.db2.gz APZUWFLXHPIJIT-SSDOTTSWSA-N -2 3 247.272 0.811 20 0 BCADHL C[C@H](CNC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000054333207 384828822 /nfs/dbraw/zinc/82/88/22/384828822.db2.gz NUZAFFWGDIVROG-ZCFIWIBFSA-N -2 3 248.242 0.408 20 0 BCADHL C[C@H](C(=O)[O-])N(C)C(=O)c1ccccc1[O-] ZINC000054050809 385428476 /nfs/dbraw/zinc/42/84/76/385428476.db2.gz VVTKEMNDDLEYJD-SSDOTTSWSA-N -2 3 223.228 0.937 20 0 BCADHL C[C@H](NC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000037434834 387561753 /nfs/dbraw/zinc/56/17/53/387561753.db2.gz HRGDEUKOCRTSGO-YFKPBYRVSA-N -2 3 234.215 0.161 20 0 BCADHL Cc1cc(C(=O)NCc2n[nH]c(=O)[n-]2)ccc1[O-] ZINC000354527916 388545336 /nfs/dbraw/zinc/54/53/36/388545336.db2.gz CMBSDOWZAYMQBG-UHFFFAOYSA-N -2 3 248.242 0.454 20 0 BCADHL C[C@@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000261529720 388529761 /nfs/dbraw/zinc/52/97/61/388529761.db2.gz UKOPUNJVIOYZIZ-RXMQYKEDSA-N -2 3 219.218 0.031 20 0 BCADHL CC(C)(C(=O)[O-])C(=O)NCc1ncccc1[O-] ZINC000647738078 398097184 /nfs/dbraw/zinc/09/71/84/398097184.db2.gz ULXCCOCEWTWEEC-UHFFFAOYSA-N -2 3 238.243 0.514 20 0 BCADHL O=C([O-])[C@H](C(=O)Nc1ncccc1[O-])C1CC1 ZINC000663116887 410078072 /nfs/dbraw/zinc/07/80/72/410078072.db2.gz SLBZFFWHHKVPIC-QMMMGPOBSA-N -2 3 236.227 0.837 20 0 BCADHL CO[C@@](C)(C(=O)[O-])C(=O)Nc1ncccc1[O-] ZINC000663117241 412385671 /nfs/dbraw/zinc/38/56/71/412385671.db2.gz VYDSZWZCJMYIEW-SNVBAGLBSA-N -2 3 240.215 0.215 20 0 BCADHL C[C@H](NC(=O)c1cccc([O-])c1)C(=O)[O-] ZINC000021951279 176819627 /nfs/dbraw/zinc/81/96/27/176819627.db2.gz IJNXADVFECOWAE-LURJTMIESA-N -2 3 209.201 0.595 20 0 BCADHL CC1N=NC(C(=O)Nc2ncccc2[O-])=C1[O-] ZINC000676630097 487882598 /nfs/dbraw/zinc/88/25/98/487882598.db2.gz UWLDQZDXKZZDSZ-UHFFFAOYSA-N -2 3 234.215 0.777 20 0 BCADHL O=C(Nc1cc(F)ccc1[O-])c1n[nH]c(=O)[n-]1 ZINC000530657926 322889056 /nfs/dbraw/zinc/88/90/56/322889056.db2.gz GAGVFYHEJWBHEY-UHFFFAOYSA-N -2 3 238.178 0.607 20 0 BCADHL C[C@@H](C(=O)[O-])[C@H](C)[N-]S(=O)(=O)c1ccco1 ZINC000563791819 323177957 /nfs/dbraw/zinc/17/79/57/323177957.db2.gz QOVKRWNOIILIKK-RQJHMYQMSA-N -2 3 247.272 0.667 20 0 BCADHL CCc1ccc(C(=O)NCc2nnn[n-]2)c([O-])c1 ZINC000682501754 487971926 /nfs/dbraw/zinc/97/19/26/487971926.db2.gz XEEKRLQTCIKXCG-UHFFFAOYSA-N -2 3 247.258 0.398 20 0 BCADHL CCc1ccc(C(=O)NCc2nn[n-]n2)c([O-])c1 ZINC000682501754 487971928 /nfs/dbraw/zinc/97/19/28/487971928.db2.gz XEEKRLQTCIKXCG-UHFFFAOYSA-N -2 3 247.258 0.398 20 0 BCADHL Cn1cc(C=Cc2ncc(C(=O)[O-])c(=O)[n-]2)cn1 ZINC000670370015 488107016 /nfs/dbraw/zinc/10/70/16/488107016.db2.gz QNIIVQQKWGWEKK-IHWYPQMZSA-N -2 3 246.226 0.784 20 0 BCADHL CC(C)[C@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898756491 584156954 /nfs/dbraw/zinc/15/69/54/584156954.db2.gz KBAPQKFGLUIZJP-ZETCQYMHSA-N -2 3 239.275 0.796 20 0 BCADHL C[C@@H](OC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000736697079 585010029 /nfs/dbraw/zinc/01/00/29/585010029.db2.gz OMUNCHGMARDJEK-RXMQYKEDSA-N -2 3 211.173 0.417 20 0 BCADHL CSc1n[n-]c(NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])n1 ZINC000738215775 585041834 /nfs/dbraw/zinc/04/18/34/585041834.db2.gz RBJZUQUQKPTXCQ-DMTCNVIQSA-N -2 3 242.260 0.186 20 0 BCADHL CSc1nc(NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])n[n-]1 ZINC000738215775 585041835 /nfs/dbraw/zinc/04/18/35/585041835.db2.gz RBJZUQUQKPTXCQ-DMTCNVIQSA-N -2 3 242.260 0.186 20 0 BCADHL CSc1n[n-]c(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])n1 ZINC000738215778 585041910 /nfs/dbraw/zinc/04/19/10/585041910.db2.gz RBJZUQUQKPTXCQ-QWWZWVQMSA-N -2 3 242.260 0.186 20 0 BCADHL CSc1nc(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])n[n-]1 ZINC000738215778 585041911 /nfs/dbraw/zinc/04/19/11/585041911.db2.gz RBJZUQUQKPTXCQ-QWWZWVQMSA-N -2 3 242.260 0.186 20 0 BCADHL Cc1ccc(NC(=O)COCC(=O)[O-])c([O-])c1 ZINC000743501633 585137501 /nfs/dbraw/zinc/13/75/01/585137501.db2.gz AQWXUNYFEWESHQ-UHFFFAOYSA-N -2 3 239.227 0.740 20 0 BCADHL COCCON=C([O-])N=c1cn[n-]s1 ZINC000755365674 585298349 /nfs/dbraw/zinc/29/83/49/585298349.db2.gz WITBFDOELDRXGU-UHFFFAOYSA-N -2 3 218.238 0.238 20 0 BCADHL CN(CC(=O)[O-])C(=O)/C=C/c1cncc([O-])c1 ZINC000820562894 587054895 /nfs/dbraw/zinc/05/48/95/587054895.db2.gz YLOYKSMPXVRLNO-NSCUHMNNSA-N -2 3 236.227 0.343 20 0 BCADHL CCO[N-]C(=O)[C@@H](C)CN(C)C(=O)[O-] ZINC000827408256 587380261 /nfs/dbraw/zinc/38/02/61/587380261.db2.gz GLSNZENKJAIIOJ-LURJTMIESA-N -2 3 204.226 0.300 20 0 BCADHL COCCO[N-]C(=O)CCC(C)(C)NC(=O)[O-] ZINC000829007683 587479558 /nfs/dbraw/zinc/47/95/58/587479558.db2.gz LTMNYBJOXKHAFL-UHFFFAOYSA-N -2 3 248.279 0.507 20 0 BCADHL CCCCC[C@H](NC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000829326759 587492707 /nfs/dbraw/zinc/49/27/07/587492707.db2.gz QNYHEWXLXHEKNV-ZETCQYMHSA-N -2 3 240.263 0.568 20 0 BCADHL CCCCC[C@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000829326759 587492709 /nfs/dbraw/zinc/49/27/09/587492709.db2.gz QNYHEWXLXHEKNV-ZETCQYMHSA-N -2 3 240.263 0.568 20 0 BCADHL CCCCC[C@H](NC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000829326759 587492711 /nfs/dbraw/zinc/49/27/11/587492711.db2.gz QNYHEWXLXHEKNV-ZETCQYMHSA-N -2 3 240.263 0.568 20 0 BCADHL Cc1cc(=O)[n-]c(CNC(C)(C)CC(=O)[O-])n1 ZINC000832899163 587694644 /nfs/dbraw/zinc/69/46/44/587694644.db2.gz IGILZAQGUYLQMD-UHFFFAOYSA-N -2 3 239.275 0.834 20 0 BCADHL CC(C)(NC(=O)[O-])C(=O)Nc1ncccc1[O-] ZINC000833461606 587715912 /nfs/dbraw/zinc/71/59/12/587715912.db2.gz QIRWOCFJENCYLR-UHFFFAOYSA-N -2 3 239.231 0.772 20 0 BCADHL Cc1nc(C(=O)[O-])cn1Cc1nc(C)cc(=O)[n-]1 ZINC000833746885 587730317 /nfs/dbraw/zinc/73/03/17/587730317.db2.gz KVTVLOZEBPHNKK-UHFFFAOYSA-N -2 3 248.242 0.742 20 0 BCADHL O=C([O-])NCC(=O)Nc1ccc([O-])cc1F ZINC000833777561 587731592 /nfs/dbraw/zinc/73/15/92/587731592.db2.gz WPQVVZKPLJAUJD-UHFFFAOYSA-N -2 3 228.179 0.737 20 0 BCADHL CSCCO[N-]C(=O)Cc1cncc([O-])c1 ZINC000848376949 588374570 /nfs/dbraw/zinc/37/45/70/588374570.db2.gz RCWIHVGEKPMNKP-UHFFFAOYSA-N -2 3 242.300 0.741 20 0 BCADHL O=C([N-]OCC1CCC1)c1cc(=O)[n-]cn1 ZINC000862233053 589195756 /nfs/dbraw/zinc/19/57/56/589195756.db2.gz QELWQZCRVICFMK-UHFFFAOYSA-N -2 3 223.232 0.644 20 0 BCADHL C[C@@H](CCCC(=O)[O-])[N-]S(=O)(=O)C(F)F ZINC000122586348 589605702 /nfs/dbraw/zinc/60/57/02/589605702.db2.gz MYPGPZVCHYRQTC-YFKPBYRVSA-N -2 3 245.247 0.772 20 0 BCADHL CCC[N-]S(=O)(=O)c1occc1C(=O)[O-] ZINC000871994126 589855095 /nfs/dbraw/zinc/85/50/95/589855095.db2.gz VTGGEIFHNWLLFV-UHFFFAOYSA-N -2 3 233.245 0.666 20 0 BCADHL O=C([O-])c1cccc(NC(=O)c2cnn[n-]2)c1O ZINC000124572651 590059318 /nfs/dbraw/zinc/05/93/18/590059318.db2.gz HUJJEOITHZUESD-UHFFFAOYSA-N -2 3 248.198 0.461 20 0 BCADHL O=C([O-])c1cccc(NC(=O)c2c[n-]nn2)c1O ZINC000124572651 590059320 /nfs/dbraw/zinc/05/93/20/590059320.db2.gz HUJJEOITHZUESD-UHFFFAOYSA-N -2 3 248.198 0.461 20 0 BCADHL O=C([O-])c1cccc(NC(=O)c2cn[n-]n2)c1O ZINC000124572651 590059322 /nfs/dbraw/zinc/05/93/22/590059322.db2.gz HUJJEOITHZUESD-UHFFFAOYSA-N -2 3 248.198 0.461 20 0 BCADHL CN(CC(=O)[O-])C(=O)c1ccc(O)cc1[O-] ZINC000022173353 590362590 /nfs/dbraw/zinc/36/25/90/590362590.db2.gz MDTXZZVOHPBGSU-UHFFFAOYSA-N -2 3 225.200 0.254 20 0 BCADHL C[C@H](NC(=O)c1ccc(O)cc1[O-])C(=O)[O-] ZINC000022219806 590389684 /nfs/dbraw/zinc/38/96/84/590389684.db2.gz OUNUDCIYAQUDHQ-YFKPBYRVSA-N -2 3 225.200 0.301 20 0 BCADHL COCCO[N-]C(=O)CCCCC(=O)[O-] ZINC000134228236 591903374 /nfs/dbraw/zinc/90/33/74/591903374.db2.gz DCEJXYOEMKGSQX-UHFFFAOYSA-N -2 3 219.237 0.326 20 0 BCADHL O=C([O-])CCCNC(=O)c1ccc(O)cc1[O-] ZINC000005756827 597667540 /nfs/dbraw/zinc/66/75/40/597667540.db2.gz KFAMLNMQWISGSI-UHFFFAOYSA-N -2 3 239.227 0.692 20 0 BCADHL O=C([O-])NCCCC(=O)Nc1ncccc1[O-] ZINC000739967301 600180314 /nfs/dbraw/zinc/18/03/14/600180314.db2.gz UCUXCDHDSDINMC-UHFFFAOYSA-N -2 3 239.231 0.774 20 0 BCADHL O=C([O-])c1cccc(CNC(=O)c2cn[n-]n2)c1 ZINC000071215100 602023747 /nfs/dbraw/zinc/02/37/47/602023747.db2.gz RBVRCKQRUHQDQA-UHFFFAOYSA-N -2 3 246.226 0.433 20 0 BCADHL CO[N-]C(=O)[C@H]1CCC[C@@H]1NC(=O)[O-] ZINC000739848011 603018336 /nfs/dbraw/zinc/01/83/36/603018336.db2.gz CEVSJHPLLHNKSB-WDSKDSINSA-N -2 3 202.210 0.100 20 0 BCADHL O=C([O-])CSCCC(=O)[N-]OC1CCC1 ZINC000911815113 639803753 /nfs/dbraw/zinc/80/37/53/639803753.db2.gz SWUSUVGUCWIQFU-UHFFFAOYSA-N -2 3 233.289 0.795 20 0 BCADHL O=C([O-])C12CC(C(=O)[N-]OC3CCC3)(C1)C2 ZINC000911813377 639801822 /nfs/dbraw/zinc/80/18/22/639801822.db2.gz MBSOGBASUYHRQV-UHFFFAOYSA-N -2 3 225.244 0.842 20 0 BCADHL CCO[N-]C(=O)CC1(C(=O)[O-])CCOCC1 ZINC000911801490 639822454 /nfs/dbraw/zinc/82/24/54/639822454.db2.gz WNFBNOVGNKMMPU-UHFFFAOYSA-N -2 3 231.248 0.326 20 0 BCADHL Cc1ccc(F)c(S(=O)(=O)[N-]CC(=O)[O-])c1 ZINC000037461782 342932408 /nfs/dbraw/zinc/93/24/08/342932408.db2.gz MIMDFBYEVOJEPQ-UHFFFAOYSA-N -2 3 247.247 0.497 20 0 BCADHL CCCN(CC(=O)[O-])[C@H](C(=O)[O-])C1CC1 ZINC000635016540 345221434 /nfs/dbraw/zinc/22/14/34/345221434.db2.gz MLYDFYBERBWYDJ-VIFPVBQESA-N -2 3 215.249 0.646 20 0 BCADHL Cc1cccc(C(=O)N[C@@H](C)C(=O)[O-])c1[O-] ZINC000019515353 179019887 /nfs/dbraw/zinc/01/98/87/179019887.db2.gz OGXNBOLVWVQVCT-ZETCQYMHSA-N -2 3 223.228 0.904 20 0 BCADHL Cc1noc(=NC(=O)c2cc(C(F)F)[n-]n2)[n-]1 ZINC000639544128 356407301 /nfs/dbraw/zinc/40/73/01/356407301.db2.gz UIDLCGHKGHOBSE-UHFFFAOYSA-N -2 3 243.173 0.713 20 0 BCADHL Cc1noc(=NC(=O)c2cc(C(F)F)n[n-]2)[n-]1 ZINC000639544128 356407305 /nfs/dbraw/zinc/40/73/05/356407305.db2.gz UIDLCGHKGHOBSE-UHFFFAOYSA-N -2 3 243.173 0.713 20 0 BCADHL O=C([O-])[C@H]1CC[C@@H](N=c2ncnc3[nH][n-]cc2-3)C1 ZINC000583027319 357463248 /nfs/dbraw/zinc/46/32/48/357463248.db2.gz KBLKRQKVJFRPRI-NKWVEPMBSA-N -2 3 247.258 0.392 20 0 BCADHL O=C([O-])c1ccc(S(=O)(=O)[N-]CC2CC2)o1 ZINC000020593299 357943628 /nfs/dbraw/zinc/94/36/28/357943628.db2.gz BGXBCMLALVQISV-UHFFFAOYSA-N -2 3 245.256 0.666 20 0 BCADHL Cn1ncc([N-]S(=O)(=O)C2CC2)c1C(=O)[O-] ZINC000381199336 367362620 /nfs/dbraw/zinc/36/26/20/367362620.db2.gz AQUCMRPNARUOMF-UHFFFAOYSA-N -2 3 245.260 0.022 20 0 BCADHL Cc1nc(=NCCCc2c[n-][nH]c2=O)s[n-]1 ZINC000631359977 372313002 /nfs/dbraw/zinc/31/30/02/372313002.db2.gz BFSWJERNEMXLQU-SSDOTTSWSA-N -2 3 239.304 0.192 20 0 BCADHL CS(=O)(=O)[N-]c1cc(F)ccc1[O-] ZINC000082879267 384723936 /nfs/dbraw/zinc/72/39/36/384723936.db2.gz DCBABNKGNBXZMC-UHFFFAOYSA-N -2 3 205.210 0.903 20 0 BCADHL O=C(Nc1nnn[n-]1)c1cc(F)ccc1[O-] ZINC000027631987 384816526 /nfs/dbraw/zinc/81/65/26/384816526.db2.gz ONTAHVUYIUWHHP-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL O=C(Nc1nn[n-]n1)c1cc(F)ccc1[O-] ZINC000027631987 384816534 /nfs/dbraw/zinc/81/65/34/384816534.db2.gz ONTAHVUYIUWHHP-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL Cc1ccc(C(=O)Nc2nnn[n-]2)c([O-])c1 ZINC000039350360 385135631 /nfs/dbraw/zinc/13/56/31/385135631.db2.gz DMERWHFKPDKIIM-UHFFFAOYSA-N -2 3 219.204 0.466 20 0 BCADHL Cc1ccc(C(=O)Nc2nn[n-]n2)c([O-])c1 ZINC000039350360 385135634 /nfs/dbraw/zinc/13/56/34/385135634.db2.gz DMERWHFKPDKIIM-UHFFFAOYSA-N -2 3 219.204 0.466 20 0 BCADHL O=C([O-])C(=O)NCc1ccc([O-])c(F)c1 ZINC000308886668 385252462 /nfs/dbraw/zinc/25/24/62/385252462.db2.gz WASSKVQZZVZZJU-UHFFFAOYSA-N -2 3 213.164 0.232 20 0 BCADHL [O-]c1cccnc1CN=c1ncnc2[nH][n-]cc1-2 ZINC000358844831 387022128 /nfs/dbraw/zinc/02/21/28/387022128.db2.gz GTSDDADUSIZJAZ-UHFFFAOYSA-N -2 3 242.242 0.439 20 0 BCADHL CSc1nc([N-]C(=O)c2cnns2)n[n-]1 ZINC000354129583 387335064 /nfs/dbraw/zinc/33/50/64/387335064.db2.gz QGXIDWIJBHMQMI-UHFFFAOYSA-N -2 3 242.289 0.630 20 0 BCADHL O=C(NCCc1nc(=O)o[n-]1)c1ccccc1[O-] ZINC000392157197 387907042 /nfs/dbraw/zinc/90/70/42/387907042.db2.gz ACXBQENFRPMCJV-UHFFFAOYSA-N -2 3 249.226 0.041 20 0 BCADHL O=S(=O)([N-]c1cc(F)ccc1[O-])N1CCC1 ZINC000408067732 134384946 /nfs/dbraw/zinc/38/49/46/134384946.db2.gz NXAXOJALGBJDSI-UHFFFAOYSA-N -2 3 246.263 0.894 20 0 BCADHL Cc1csc(S(=O)(=O)[N-][C@H](C)C(=O)[O-])c1 ZINC000263220257 135340025 /nfs/dbraw/zinc/34/00/25/135340025.db2.gz QNADSQCRMSQQNR-ZCFIWIBFSA-N -2 3 249.313 0.808 20 0 BCADHL Cc1cnc(SCc2nnn[n-]2)[n-]c1=O ZINC000521462924 398097852 /nfs/dbraw/zinc/09/78/52/398097852.db2.gz RDAYAPGQERSGDK-UHFFFAOYSA-N -2 3 224.249 0.296 20 0 BCADHL Cc1cnc(SCc2nn[n-]n2)[n-]c1=O ZINC000521462924 398097854 /nfs/dbraw/zinc/09/78/54/398097854.db2.gz RDAYAPGQERSGDK-UHFFFAOYSA-N -2 3 224.249 0.296 20 0 BCADHL O=C([O-])[C@@H](C(=O)Nc1ncccc1[O-])C1CC1 ZINC000663116704 410078010 /nfs/dbraw/zinc/07/80/10/410078010.db2.gz SLBZFFWHHKVPIC-MRVPVSSYSA-N -2 3 236.227 0.837 20 0 BCADHL COc1nc([N-]C(=O)c2cc(C3CC3)no2)n[n-]1 ZINC000282010614 175394792 /nfs/dbraw/zinc/39/47/92/175394792.db2.gz REPXOEILPPKDMA-UHFFFAOYSA-N -2 3 249.230 0.931 20 0 BCADHL COc1nnc(NC(=O)c2ncccc2[O-])[n-]1 ZINC000129453452 175395770 /nfs/dbraw/zinc/39/57/70/175395770.db2.gz OACOGIVXKTVWMM-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL COc1nc(NC(=O)c2ncccc2[O-])n[n-]1 ZINC000129453452 175395771 /nfs/dbraw/zinc/39/57/71/175395771.db2.gz OACOGIVXKTVWMM-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL COc1n[n-]c(NC(=O)c2ncccc2[O-])n1 ZINC000129453452 175395773 /nfs/dbraw/zinc/39/57/73/175395773.db2.gz OACOGIVXKTVWMM-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL C[C@@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000013519982 175850341 /nfs/dbraw/zinc/85/03/41/175850341.db2.gz YJAPDGJWLZEWEH-ZCFIWIBFSA-N -2 3 209.201 0.595 20 0 BCADHL C[C@@H]([N-]S(=O)(=O)c1ccco1)[C@@H](C)C(=O)[O-] ZINC000563791818 323177947 /nfs/dbraw/zinc/17/79/47/323177947.db2.gz QOVKRWNOIILIKK-RNFRBKRXSA-N -2 3 247.272 0.667 20 0 BCADHL CC(C)([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000563955179 323334532 /nfs/dbraw/zinc/33/45/32/323334532.db2.gz UEIPGGTYYXHUNK-UHFFFAOYSA-N -2 3 233.245 0.421 20 0 BCADHL CCc1cc(=O)[n-]c(CN(C)[C@@H](C)C(=O)[O-])n1 ZINC000566859987 326089268 /nfs/dbraw/zinc/08/92/68/326089268.db2.gz CSZTXGIAAKYKOW-ZETCQYMHSA-N -2 3 239.275 0.650 20 0 BCADHL O=C([O-])CC1(N=c2ncnc3[nH][n-]cc2-3)CCC1 ZINC000650776730 488150795 /nfs/dbraw/zinc/15/07/95/488150795.db2.gz GZKOKMPMOUOGRP-UHFFFAOYSA-N -2 3 247.258 0.536 20 0 BCADHL CO[C@](C)(C(=O)[O-])C(=O)Nc1ccccc1[O-] ZINC000663113989 490340267 /nfs/dbraw/zinc/34/02/67/490340267.db2.gz AAWUTGYVOMZHGF-NSHDSACASA-N -2 3 239.227 0.820 20 0 BCADHL CC(C)(CO)O[N-]C(=O)Cc1cncc([O-])c1 ZINC000854755274 588805877 /nfs/dbraw/zinc/80/58/77/588805877.db2.gz YVXZAKVFCOMAGF-UHFFFAOYSA-N -2 3 240.259 0.148 20 0 BCADHL CCO[N-]C(=O)C[N-]C(=O)C(F)(F)CC ZINC000855023339 588820725 /nfs/dbraw/zinc/82/07/25/588820725.db2.gz BHCHITHJOHRRPA-UHFFFAOYSA-N -2 3 224.207 0.216 20 0 BCADHL CCC(C)(C)c1nnc([N-]CC(=O)[N-]OC)o1 ZINC000896193433 583782331 /nfs/dbraw/zinc/78/23/31/583782331.db2.gz BXEMYXOVMVHHRD-UHFFFAOYSA-N -2 3 242.279 0.847 20 0 BCADHL CCC=C(C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898755354 584157128 /nfs/dbraw/zinc/15/71/28/584157128.db2.gz PMCAWHPCQIPSQQ-QPJJXVBHSA-N -2 3 237.259 0.860 20 0 BCADHL CCC(F)(F)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898755362 584157501 /nfs/dbraw/zinc/15/75/01/584157501.db2.gz PYKQBGLLXYIQNB-UHFFFAOYSA-N -2 3 247.201 0.549 20 0 BCADHL C[C@H](C(=O)[O-])C(=O)NCc1c([O-])cccc1F ZINC000902853506 584685046 /nfs/dbraw/zinc/68/50/46/584685046.db2.gz ORWDKEOXYPGQGZ-LURJTMIESA-N -2 3 241.218 0.868 20 0 BCADHL CC(C)[C@@H](NC(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000736365184 584999499 /nfs/dbraw/zinc/99/94/99/584999499.db2.gz QGEUHTLSRGFYKE-ZCFIWIBFSA-N -2 3 245.304 0.498 20 0 BCADHL CC[C@@H](C)CO[N-]C(=O)N=c1nn[n-]n1CC ZINC000888325321 585005368 /nfs/dbraw/zinc/00/53/68/585005368.db2.gz HZPPIZCASIULRS-SSDOTTSWSA-N -2 3 242.283 0.214 20 0 BCADHL CC[C@H](C)CO[N-]C(=O)CCCc1nnn[n-]1 ZINC000823100651 585027905 /nfs/dbraw/zinc/02/79/05/585027905.db2.gz GLBTXMPHZGLCQN-QMMMGPOBSA-N -2 3 241.295 0.616 20 0 BCADHL CC[C@H](C)CO[N-]C(=O)CCCc1nn[n-]n1 ZINC000823100651 585027906 /nfs/dbraw/zinc/02/79/06/585027906.db2.gz GLBTXMPHZGLCQN-QMMMGPOBSA-N -2 3 241.295 0.616 20 0 BCADHL CC(C)(O)CON=C([O-])N=c1cn[n-]s1 ZINC000794312174 586037886 /nfs/dbraw/zinc/03/78/86/586037886.db2.gz JDKDGZMGDKNOEZ-UHFFFAOYSA-N -2 3 232.265 0.362 20 0 BCADHL CCO[N-]C(=O)C(=O)c1ccc([O-])cc1 ZINC000798154446 586138346 /nfs/dbraw/zinc/13/83/46/586138346.db2.gz JGXNRYBRNSCBOR-UHFFFAOYSA-N -2 3 209.201 0.643 20 0 BCADHL C[C@@H](NC(=O)/C=C/c1cncc([O-])c1)C(=O)[O-] ZINC000820113525 587022469 /nfs/dbraw/zinc/02/24/69/587022469.db2.gz BGRKLFDNDRJQLW-TYWZFMJISA-N -2 3 236.227 0.390 20 0 BCADHL O=C(CCCc1nnn[n-]1)[N-]OC/C=C\Cl ZINC000823046462 587199574 /nfs/dbraw/zinc/19/95/74/587199574.db2.gz KUONQFDWIPPFMO-DJWKRKHSSA-N -2 3 245.670 0.323 20 0 BCADHL O=C(CCCc1nn[n-]n1)[N-]OC/C=C\Cl ZINC000823046462 587199575 /nfs/dbraw/zinc/19/95/75/587199575.db2.gz KUONQFDWIPPFMO-DJWKRKHSSA-N -2 3 245.670 0.323 20 0 BCADHL CC(C)(CNC(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000823953106 587246813 /nfs/dbraw/zinc/24/68/13/587246813.db2.gz WGYUDDQVHCAHJP-UHFFFAOYSA-N -2 3 245.304 0.499 20 0 BCADHL CC(C)(CN=c1ncnc2[nH][n-]cc1-2)C(=O)[O-] ZINC000826611767 587356485 /nfs/dbraw/zinc/35/64/85/587356485.db2.gz OSJPZJBKYYDJFH-UHFFFAOYSA-N -2 3 235.247 0.249 20 0 BCADHL COCCO[N-]C(=O)[C@@H]1CCC[C@H]1NC(=O)[O-] ZINC000829007923 587479359 /nfs/dbraw/zinc/47/93/59/587479359.db2.gz SLFGDZQRZKYNRD-HTQZYQBOSA-N -2 3 246.263 0.117 20 0 BCADHL O=C([O-])Nc1ccc(C(=O)OCCO)cc1[O-] ZINC000833284475 587704739 /nfs/dbraw/zinc/70/47/39/587704739.db2.gz WPRBDHZCJCWSIX-UHFFFAOYSA-N -2 3 241.199 0.631 20 0 BCADHL O=C([O-])c1csc(NC(=O)c2cnn[n-]2)c1 ZINC000833343153 587706612 /nfs/dbraw/zinc/70/66/12/587706612.db2.gz YRKAJVZXVHBZQF-UHFFFAOYSA-N -2 3 238.228 0.817 20 0 BCADHL O=C([O-])c1csc(NC(=O)c2c[n-]nn2)c1 ZINC000833343153 587706614 /nfs/dbraw/zinc/70/66/14/587706614.db2.gz YRKAJVZXVHBZQF-UHFFFAOYSA-N -2 3 238.228 0.817 20 0 BCADHL O=C([O-])c1csc(NC(=O)c2cn[n-]n2)c1 ZINC000833343153 587706615 /nfs/dbraw/zinc/70/66/15/587706615.db2.gz YRKAJVZXVHBZQF-UHFFFAOYSA-N -2 3 238.228 0.817 20 0 BCADHL CC(C)(C)[C@H](NCc1n[nH]c(=O)[n-]1)C(=O)[O-] ZINC000833427725 587714285 /nfs/dbraw/zinc/71/42/85/587714285.db2.gz VMNFDFAGUBMIOM-ZCFIWIBFSA-N -2 3 228.252 0.099 20 0 BCADHL CN(CCNC(=O)c1cccc([O-])c1)C(=O)[O-] ZINC000833871801 587737406 /nfs/dbraw/zinc/73/74/06/587737406.db2.gz APOYRJSJTYLDNQ-UHFFFAOYSA-N -2 3 238.243 0.732 20 0 BCADHL O=C(Cc1cncc([O-])c1)[N-]OCC1CC1 ZINC000848386082 588375790 /nfs/dbraw/zinc/37/57/90/588375790.db2.gz GSPWWQPWAOHOHC-UHFFFAOYSA-N -2 3 222.244 0.788 20 0 BCADHL O=C([O-])[C@@H]1C[C@H]1C(=O)[N-]O[C@@H]1CCCCO1 ZINC000739548598 600117359 /nfs/dbraw/zinc/11/73/59/600117359.db2.gz PJPBNSZVDZSREK-BWZBUEFSSA-N -2 3 229.232 0.282 20 0 BCADHL O=C([O-])Cc1cccc(NC(=O)c2c[n-]nn2)c1 ZINC000087844541 602074266 /nfs/dbraw/zinc/07/42/66/602074266.db2.gz HEGUFLJGKDGTMQ-UHFFFAOYSA-N -2 3 246.226 0.684 20 0 BCADHL O=C([O-])Cc1cccc(NC(=O)c2cn[n-]n2)c1 ZINC000087844541 602074269 /nfs/dbraw/zinc/07/42/69/602074269.db2.gz HEGUFLJGKDGTMQ-UHFFFAOYSA-N -2 3 246.226 0.684 20 0 BCADHL CSc1nc(NC(=O)[C@@H](C)CC(=O)[O-])n[n-]1 ZINC000832798182 602133996 /nfs/dbraw/zinc/13/39/96/602133996.db2.gz GOYLDKBVFBVPFV-BYPYZUCNSA-N -2 3 244.276 0.576 20 0 BCADHL CCO[N-]C(=O)[C@H]1CCC[C@H]1NC(=O)[O-] ZINC000739489328 603016467 /nfs/dbraw/zinc/01/64/67/603016467.db2.gz ZNOIQOLBUOOQHT-NKWVEPMBSA-N -2 3 216.237 0.490 20 0 BCADHL CCO[N-]C(=O)[C@H]1CCC[C@@H]1NC(=O)[O-] ZINC000739489324 603016592 /nfs/dbraw/zinc/01/65/92/603016592.db2.gz ZNOIQOLBUOOQHT-BQBZGAKWSA-N -2 3 216.237 0.490 20 0 BCADHL CN(CC(=O)[O-])C(=O)Cc1ccc([O-])c(F)c1 ZINC000908638331 639033925 /nfs/dbraw/zinc/03/39/25/639033925.db2.gz PKGGRECAPYHNSD-UHFFFAOYSA-N -2 3 241.218 0.617 20 0 BCADHL CCO[N-]C(=O)CCCn1ccc(C(=O)[O-])n1 ZINC000911801528 639822294 /nfs/dbraw/zinc/82/22/94/639822294.db2.gz WYNPPJQDFVJORC-UHFFFAOYSA-N -2 3 241.247 0.429 20 0 BCADHL O=C([O-])C12CCC(C(=O)[N-]OCCO)(CC1)C2 ZINC000911805005 639827635 /nfs/dbraw/zinc/82/76/35/639827635.db2.gz KFEUVJGQGNUBJA-UHFFFAOYSA-N -2 3 243.259 0.062 20 0 BCADHL C[C@@H](C[N-]S(=O)(=O)C(F)F)CC(=O)[O-] ZINC000087980839 641202828 /nfs/dbraw/zinc/20/28/28/641202828.db2.gz QBDUCNURIVCVKF-SCSAIBSYSA-N -2 3 231.220 0.239 20 0 BCADHL C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)C(F)F ZINC000069838025 642921334 /nfs/dbraw/zinc/92/13/34/642921334.db2.gz XSOSUFBRFGACAX-BYPYZUCNSA-N -2 3 231.220 0.382 20 0 BCADHL CC(C)O[N-]C(=O)C[C@@H](C)CC(=O)[O-] ZINC000379196017 712370811 /nfs/dbraw/zinc/37/08/11/712370811.db2.gz XDZXVNSGYCJBDO-SSDOTTSWSA-N -2 3 203.238 0.944 20 0 BCADHL Cc1ccc(C(=O)NCC(=O)[O-])c([O-])c1 ZINC000019470232 342949004 /nfs/dbraw/zinc/94/90/04/342949004.db2.gz ZZYNUDPUYOFVFY-UHFFFAOYSA-N -2 3 209.201 0.515 20 0 BCADHL CC(C)C[C@@H](CNC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000094702804 343156717 /nfs/dbraw/zinc/15/67/17/343156717.db2.gz DMAPNMSJCCVQPD-ZETCQYMHSA-N -2 3 240.263 0.281 20 0 BCADHL CC(C)C[C@@H](CNC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000094702804 343156720 /nfs/dbraw/zinc/15/67/20/343156720.db2.gz DMAPNMSJCCVQPD-ZETCQYMHSA-N -2 3 240.263 0.281 20 0 BCADHL CC(C)C[C@@H](CNC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000094702804 343156721 /nfs/dbraw/zinc/15/67/21/343156721.db2.gz DMAPNMSJCCVQPD-ZETCQYMHSA-N -2 3 240.263 0.281 20 0 BCADHL CC(C)(NC(=O)c1cccc([O-])c1)C(=O)[O-] ZINC000039135906 188110559 /nfs/dbraw/zinc/11/05/59/188110559.db2.gz QMWJFAWGZGGMRQ-UHFFFAOYSA-N -2 3 223.228 0.985 20 0 BCADHL O=C(Nc1nnn[n-]1)c1ccc([O-])c(Cl)c1 ZINC000436714945 201334082 /nfs/dbraw/zinc/33/40/82/201334082.db2.gz HDZBWOBDPSCMEW-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(Nc1nn[n-]n1)c1ccc([O-])c(Cl)c1 ZINC000436714945 201334086 /nfs/dbraw/zinc/33/40/86/201334086.db2.gz HDZBWOBDPSCMEW-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL CC[C@H]([N-]S(=O)(=O)c1ccc(C)o1)C(=O)[O-] ZINC000574158977 364998202 /nfs/dbraw/zinc/99/82/02/364998202.db2.gz XKIZJMFZBZUAJV-ZETCQYMHSA-N -2 3 247.272 0.730 20 0 BCADHL C[C@@H](C(=O)[O-])C(=O)NCc1ncccc1[O-] ZINC000581883841 367875218 /nfs/dbraw/zinc/87/52/18/367875218.db2.gz CWHHQICOFPVKRJ-ZCFIWIBFSA-N -2 3 224.216 0.124 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-]C(C)(C)C(=O)[O-])o1 ZINC000582000770 368111756 /nfs/dbraw/zinc/11/17/56/368111756.db2.gz CIQKVFZPEOFFPA-UHFFFAOYSA-N -2 3 247.272 0.730 20 0 BCADHL CS(=O)(=O)[N-]c1ccc(F)cc1[O-] ZINC000082523918 384217427 /nfs/dbraw/zinc/21/74/27/384217427.db2.gz WKOPSHNNBQOXQK-UHFFFAOYSA-N -2 3 205.210 0.903 20 0 BCADHL O=C(Nc1nnn[n-]1)c1c([O-])cccc1F ZINC000186636787 385777166 /nfs/dbraw/zinc/77/71/66/385777166.db2.gz XEBPGWXWMPOUTF-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL O=C(Nc1nn[n-]n1)c1c([O-])cccc1F ZINC000186636787 385777172 /nfs/dbraw/zinc/77/71/72/385777172.db2.gz XEBPGWXWMPOUTF-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL CCC[C@H]([N-]C(=O)C(F)F)c1nn[n-]n1 ZINC000279171274 386643238 /nfs/dbraw/zinc/64/32/38/386643238.db2.gz LAMMTAWBXNGAMI-BYPYZUCNSA-N -2 3 219.195 0.422 20 0 BCADHL C[C@H](CN=c1ncnc2[nH][n-]cc1-2)CC(=O)[O-] ZINC000521442650 386746598 /nfs/dbraw/zinc/74/65/98/386746598.db2.gz MKDHBANRFXEHMV-LURJTMIESA-N -2 3 235.247 0.249 20 0 BCADHL Cc1ccc(C(=O)NCc2n[nH]c(=O)[n-]2)c([O-])c1 ZINC000392627629 387229396 /nfs/dbraw/zinc/22/93/96/387229396.db2.gz SEKMULWIPUSLLY-UHFFFAOYSA-N -2 3 248.242 0.454 20 0 BCADHL C[C@@H]1CCCN(CC(=O)[O-])[C@@H]1C(=O)[O-] ZINC000424265196 387945777 /nfs/dbraw/zinc/94/57/77/387945777.db2.gz JJRJOIBKDGELNQ-SVRRBLITSA-N -2 3 201.222 0.256 20 0 BCADHL O=C([O-])CCC[N-]S(=O)(=O)c1ccccn1 ZINC000263549645 135359748 /nfs/dbraw/zinc/35/97/48/135359748.db2.gz JTQMXXQKXILEFL-UHFFFAOYSA-N -2 3 244.272 0.225 20 0 BCADHL CC[C@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000035409847 171510684 /nfs/dbraw/zinc/51/06/84/171510684.db2.gz ILYBTGYLZCSBTP-QMMMGPOBSA-N -2 3 223.228 0.985 20 0 BCADHL COc1nc([N-]C(=O)c2ocnc2C)n[n-]1 ZINC000129423789 175395687 /nfs/dbraw/zinc/39/56/87/175395687.db2.gz BFFONBABDRULDL-UHFFFAOYSA-N -2 3 223.192 0.362 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-]C[C@@H](C)C(=O)[O-])o1 ZINC000520806237 487630965 /nfs/dbraw/zinc/63/09/65/487630965.db2.gz JUJIDPYMKDKVLE-ZCFIWIBFSA-N -2 3 247.272 0.587 20 0 BCADHL CC[C@@H]([N-]S(=O)(=O)c1ccccn1)C(=O)[O-] ZINC000557150961 322934663 /nfs/dbraw/zinc/93/46/63/322934663.db2.gz MRHGPVWOAQBTMA-SSDOTTSWSA-N -2 3 244.272 0.223 20 0 BCADHL O=S(=O)([N-]c1c([O-])cccc1F)N1CCC1 ZINC000671660142 487677142 /nfs/dbraw/zinc/67/71/42/487677142.db2.gz MRTMMJKKGFWNLC-UHFFFAOYSA-N -2 3 246.263 0.894 20 0 BCADHL Cc1ccc([O-])c(NC(=O)c2n[nH]c(=O)[n-]2)n1 ZINC000544346268 325138337 /nfs/dbraw/zinc/13/83/37/325138337.db2.gz OJIUNEWOVZEJEQ-UHFFFAOYSA-N -2 3 235.203 0.172 20 0 BCADHL Cc1ccc(C(=O)NCc2nnn[n-]2)c([O-])c1C ZINC000678313467 488239860 /nfs/dbraw/zinc/23/98/60/488239860.db2.gz QNTKGHRWZFFQLD-UHFFFAOYSA-N -2 3 247.258 0.452 20 0 BCADHL Cc1ccc(C(=O)NCc2nn[n-]n2)c([O-])c1C ZINC000678313467 488239861 /nfs/dbraw/zinc/23/98/61/488239861.db2.gz QNTKGHRWZFFQLD-UHFFFAOYSA-N -2 3 247.258 0.452 20 0 BCADHL CO[C@@](C)(C(=O)[O-])C(=O)Nc1ccccc1[O-] ZINC000663113988 490340711 /nfs/dbraw/zinc/34/07/11/490340711.db2.gz AAWUTGYVOMZHGF-LLVKDONJSA-N -2 3 239.227 0.820 20 0 BCADHL CC(C)[C@@H](F)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898757646 584157045 /nfs/dbraw/zinc/15/70/45/584157045.db2.gz SNILMEBKKIOZJI-SECBINFHSA-N -2 3 243.238 0.498 20 0 BCADHL C[C@@H](C(=O)NCc1nc([O-])cc(=O)[n-]1)C1CC1 ZINC000898757323 584157115 /nfs/dbraw/zinc/15/71/15/584157115.db2.gz RBWVVBUNWPUURW-ZCFIWIBFSA-N -2 3 237.259 0.550 20 0 BCADHL CC1(C(=O)NCc2nc([O-])cc(=O)[n-]2)CCC1 ZINC000898757028 584157397 /nfs/dbraw/zinc/15/73/97/584157397.db2.gz NXRINBGGUBRTKB-UHFFFAOYSA-N -2 3 237.259 0.694 20 0 BCADHL O=C(CCCF)NCc1nc([O-])cc(=O)[n-]1 ZINC000898755360 584157586 /nfs/dbraw/zinc/15/75/86/584157586.db2.gz PPMCMTUZUKEUMD-UHFFFAOYSA-N -2 3 229.211 0.254 20 0 BCADHL C[C@H](C(=O)NCc1nc([O-])cc(=O)[n-]1)C1CC1 ZINC000898757322 584157599 /nfs/dbraw/zinc/15/75/99/584157599.db2.gz RBWVVBUNWPUURW-LURJTMIESA-N -2 3 237.259 0.550 20 0 BCADHL CO[C@H](C(=O)[O-])C(=O)Nc1ccc(C)cc1[O-] ZINC000901605021 584468722 /nfs/dbraw/zinc/46/87/22/584468722.db2.gz JENOIFZLJBQMIK-VIFPVBQESA-N -2 3 239.227 0.739 20 0 BCADHL CC[C@H](C)CO[N-]C(=O)N=c1nn[n-]n1CC ZINC000888325322 585005449 /nfs/dbraw/zinc/00/54/49/585005449.db2.gz HZPPIZCASIULRS-ZETCQYMHSA-N -2 3 242.283 0.214 20 0 BCADHL O=C(Nc1c([O-])cccc1F)c1cc(=O)[nH][n-]1 ZINC000743416181 585136345 /nfs/dbraw/zinc/13/63/45/585136345.db2.gz OTWMNAKTBZQXFG-UHFFFAOYSA-N -2 3 237.190 0.346 20 0 BCADHL CC[C@@H](NC(=O)c1ccc(N)cc1[O-])C(=O)[O-] ZINC000763027431 585441633 /nfs/dbraw/zinc/44/16/33/585441633.db2.gz BYJCONNRDLRUIN-MRVPVSSYSA-N -2 3 238.243 0.567 20 0 BCADHL Cn1[n-]c(COC(=O)c2ccc([O-])cc2)nc1=O ZINC000765390998 585485084 /nfs/dbraw/zinc/48/50/84/585485084.db2.gz DKQCGJFBWDSUPY-UHFFFAOYSA-N -2 3 249.226 0.171 20 0 BCADHL Cc1cc([O-])ccc1C(=O)OCc1n[nH]c(=O)[n-]1 ZINC000774991237 585669972 /nfs/dbraw/zinc/66/99/72/585669972.db2.gz GYYAPUALPNBUKC-UHFFFAOYSA-N -2 3 249.226 0.881 20 0 BCADHL O=C(Nc1ccc([O-])cc1F)c1cc(=O)[nH][n-]1 ZINC000782852788 585824938 /nfs/dbraw/zinc/82/49/38/585824938.db2.gz OTIFPEDXQXBHHY-UHFFFAOYSA-N -2 3 237.190 0.346 20 0 BCADHL CSCCON=C([O-])N=c1cn[n-]s1 ZINC000797648785 586129998 /nfs/dbraw/zinc/12/99/98/586129998.db2.gz HQNHIISRTWANBD-UHFFFAOYSA-N -2 3 234.306 0.954 20 0 BCADHL O=C([O-])COC(=O)c1ccc(F)cc1[O-] ZINC000821535466 587127143 /nfs/dbraw/zinc/12/71/43/587127143.db2.gz MRPLPYVAKJTLAD-UHFFFAOYSA-N -2 3 214.148 0.773 20 0 BCADHL COCC(=O)Nc1cc(-c2nn[n-]n2)ccc1[O-] ZINC000821680718 587134830 /nfs/dbraw/zinc/13/48/30/587134830.db2.gz RTQAQLQEVPGUAN-UHFFFAOYSA-N -2 3 249.230 0.157 20 0 BCADHL C[C@H](CC(=O)Nc1ncccc1[O-])NC(=O)[O-] ZINC000824711086 587283883 /nfs/dbraw/zinc/28/38/83/587283883.db2.gz PSYSARGDQQMTND-ZCFIWIBFSA-N -2 3 239.231 0.772 20 0 BCADHL C/C(=C\COC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000825786744 587339358 /nfs/dbraw/zinc/33/93/58/587339358.db2.gz OUBLRIWZWIFWDT-FARCUNLSSA-N -2 3 237.211 0.975 20 0 BCADHL CCC(F)(F)C(=O)[N-]Cc1n[nH]c(=O)[n-]1 ZINC000829546120 587503061 /nfs/dbraw/zinc/50/30/61/587503061.db2.gz DFITUSLCOJLWIS-UHFFFAOYSA-N -2 3 220.179 0.172 20 0 BCADHL O=C([O-])NCC[N-]C(=O)C(F)(F)C(F)F ZINC000832647916 587673467 /nfs/dbraw/zinc/67/34/67/587673467.db2.gz QPPNFLWHCMPFMC-UHFFFAOYSA-N -2 3 232.133 0.271 20 0 BCADHL Cc1cc(C(=O)NCCNC(=O)[O-])ccc1[O-] ZINC000833898594 587739001 /nfs/dbraw/zinc/73/90/01/587739001.db2.gz PCCZPTSUKNJDSA-UHFFFAOYSA-N -2 3 238.243 0.698 20 0 BCADHL CCO[N-]C(=O)C[N-]c1nnc(C(C)C)o1 ZINC000845717700 588242519 /nfs/dbraw/zinc/24/25/19/588242519.db2.gz LMYFGTYSXYHHSN-UHFFFAOYSA-N -2 3 228.252 0.673 20 0 BCADHL CSCCO[N-]C(=O)c1cc(=O)[n-]cn1 ZINC000861470721 589166070 /nfs/dbraw/zinc/16/60/70/589166070.db2.gz KVKFBRGLQGKZGH-UHFFFAOYSA-N -2 3 229.261 0.207 20 0 BCADHL O=C([O-])C1=CC[C@H](N=c2ncnc3[nH][n-]cc2-3)C1 ZINC000863479030 589292555 /nfs/dbraw/zinc/29/25/55/589292555.db2.gz VJLOUOWGKCOXSI-ZETCQYMHSA-N -2 3 245.242 0.312 20 0 BCADHL O=C([O-])C1(C[N-]S(=O)(=O)c2ccco2)CC1 ZINC000871738739 589802098 /nfs/dbraw/zinc/80/20/98/589802098.db2.gz SWWXESCZPVFAJN-UHFFFAOYSA-N -2 3 245.256 0.423 20 0 BCADHL C[C@@H](CCC[N-]S(=O)(=O)C(F)F)C(=O)[O-] ZINC000134270394 591907441 /nfs/dbraw/zinc/90/74/41/591907441.db2.gz DUBDIAWIYUNBBE-YFKPBYRVSA-N -2 3 245.247 0.629 20 0 BCADHL Cc1cc(=O)[n-]c(CN(C)[C@H](C)C(=O)[O-])n1 ZINC000700436656 597126085 /nfs/dbraw/zinc/12/60/85/597126085.db2.gz SAMDLGDJZLVOAZ-SSDOTTSWSA-N -2 3 225.248 0.396 20 0 BCADHL CN(CCNC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000739698799 602303889 /nfs/dbraw/zinc/30/38/89/602303889.db2.gz NTEYGFZNXDSXGS-UHFFFAOYSA-N -2 3 238.243 0.732 20 0 BCADHL Cc1cc(=O)[n-]c(CSCC(=O)[O-])n1 ZINC000700429133 602310252 /nfs/dbraw/zinc/31/02/52/602310252.db2.gz QRNCROCMLGHWFG-UHFFFAOYSA-N -2 3 214.246 0.808 20 0 BCADHL Cc1cc(=O)[n-]c(CN(CC(=O)[O-])C(C)C)n1 ZINC000700441400 602310336 /nfs/dbraw/zinc/31/03/36/602310336.db2.gz QRPRLTYYVSIYBW-UHFFFAOYSA-N -2 3 239.275 0.786 20 0 BCADHL CCO[N-]C(=O)[C@@H]1CCC[C@@H]1NC(=O)[O-] ZINC000739489334 603016368 /nfs/dbraw/zinc/01/63/68/603016368.db2.gz ZNOIQOLBUOOQHT-RQJHMYQMSA-N -2 3 216.237 0.490 20 0 BCADHL COCCO[N-]C(=O)[C@@H]1CCC[C@@H]1NC(=O)[O-] ZINC000829007931 604086390 /nfs/dbraw/zinc/08/63/90/604086390.db2.gz SLFGDZQRZKYNRD-SFYZADRCSA-N -2 3 246.263 0.117 20 0 BCADHL O=C([O-])CCCCC(=O)[N-]OC[C@@H]1CCOC1 ZINC000911804189 639825663 /nfs/dbraw/zinc/82/56/63/639825663.db2.gz YOMVAVNZCGIZOW-SECBINFHSA-N -2 3 245.275 0.716 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)[N-]OCCC1CC1 ZINC000911808794 639828993 /nfs/dbraw/zinc/82/89/93/639828993.db2.gz IOHYQYAHEVZJJO-SSDOTTSWSA-N -2 3 215.249 0.945 20 0 BCADHL CC(C)[C@@H](CO)O[N-]C(=O)CCCC(=O)[O-] ZINC000911809897 639830859 /nfs/dbraw/zinc/83/08/59/639830859.db2.gz ACPZKZABQQVFIO-MRVPVSSYSA-N -2 3 233.264 0.306 20 0 BCADHL CC(C)O[N-]C(=O)C12CC(C(=O)[O-])(C1)C2 ZINC000911811085 639833236 /nfs/dbraw/zinc/83/32/36/639833236.db2.gz SOFPAYCDMIIOQX-UHFFFAOYSA-N -2 3 213.233 0.698 20 0 BCADHL Cc1[n-][nH]c(=O)c1Sc1ncc(C)c(=O)[n-]1 ZINC000917778807 642120253 /nfs/dbraw/zinc/12/02/53/642120253.db2.gz VIELKIHKXCINDQ-LURJTMIESA-N -2 3 238.272 0.457 20 0 BCADHL CC[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)C(F)F ZINC000391814987 711140070 /nfs/dbraw/zinc/14/00/70/711140070.db2.gz UNFPBTYRLKTUFK-YFKPBYRVSA-N -2 3 245.247 0.772 20 0 BCADHL O=C([O-])[C@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)F)C1 ZINC000703056007 712065633 /nfs/dbraw/zinc/06/56/33/712065633.db2.gz LANJKBHCXPFWBH-JPYJGEKTSA-N -2 3 243.156 0.866 20 0 BCADHL CC(C)(C(=O)[O-])C(=O)Nc1ncccc1[O-] ZINC000649465958 398266229 /nfs/dbraw/zinc/26/62/29/398266229.db2.gz ZKIZJECXGMTMND-UHFFFAOYSA-N -2 3 224.216 0.837 20 0 BCADHL CC[C@H](C)[C@H](NC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000070841789 350065188 /nfs/dbraw/zinc/06/51/88/350065188.db2.gz IZSNIUWALAFSLK-FSPLSTOPSA-N -2 3 226.236 0.034 20 0 BCADHL CC[C@H](C)[C@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000070841789 350065190 /nfs/dbraw/zinc/06/51/90/350065190.db2.gz IZSNIUWALAFSLK-FSPLSTOPSA-N -2 3 226.236 0.034 20 0 BCADHL CC[C@H](C)[C@H](NC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000070841789 350065191 /nfs/dbraw/zinc/06/51/91/350065191.db2.gz IZSNIUWALAFSLK-FSPLSTOPSA-N -2 3 226.236 0.034 20 0 BCADHL CC(C)[C@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000261563450 188087655 /nfs/dbraw/zinc/08/76/55/188087655.db2.gz BWMMXWIQHDWGQX-QMMMGPOBSA-N -2 3 247.272 0.667 20 0 BCADHL O=C([O-])[C@H]1C[C@H]([N-]S(=O)(=O)c2ccco2)C1 ZINC000577860338 366088094 /nfs/dbraw/zinc/08/80/94/366088094.db2.gz YEXBCXBGGOMMLD-LJGSYFOKSA-N -2 3 245.256 0.421 20 0 BCADHL CCCS(=O)(=O)[N-]c1n[n-]c(SC)n1 ZINC000346412286 354916276 /nfs/dbraw/zinc/91/62/76/354916276.db2.gz RLKFGVPCVVNROU-UHFFFAOYSA-N -2 3 236.322 0.678 20 0 BCADHL CC[C@](C)([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000579226538 366738265 /nfs/dbraw/zinc/73/82/65/366738265.db2.gz QQIHOOICURVSSM-VIFPVBQESA-N -2 3 247.272 0.811 20 0 BCADHL Cn1[n-]c(C(=O)Nc2ncccc2[O-])cc1=O ZINC000622504962 370966918 /nfs/dbraw/zinc/96/69/18/370966918.db2.gz HUMZVDGZUAUSHT-UHFFFAOYSA-N -2 3 234.215 0.479 20 0 BCADHL O=C(NCc1n[nH]c(=O)[n-]1)c1cccc([O-])c1 ZINC000357301150 182271898 /nfs/dbraw/zinc/27/18/98/182271898.db2.gz HXDNFXHZVYYSBU-UHFFFAOYSA-N -2 3 234.215 0.146 20 0 BCADHL O=C([N-]N1CCCCC1=O)c1ncccc1[O-] ZINC000263815182 182278508 /nfs/dbraw/zinc/27/85/08/182278508.db2.gz XZUJXYLDPCSXCS-UHFFFAOYSA-N -2 3 235.243 0.445 20 0 BCADHL O=C(Nc1nnn[n-]1)c1cc(Cl)ccc1[O-] ZINC000027634852 384814801 /nfs/dbraw/zinc/81/48/01/384814801.db2.gz STNPJUMAUMDUSL-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(Nc1nn[n-]n1)c1cc(Cl)ccc1[O-] ZINC000027634852 384814810 /nfs/dbraw/zinc/81/48/10/384814810.db2.gz STNPJUMAUMDUSL-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL CC[C@H]([N-]S(=O)(=O)c1ccccn1)C(=O)[O-] ZINC000647642503 385116555 /nfs/dbraw/zinc/11/65/55/385116555.db2.gz MRHGPVWOAQBTMA-ZETCQYMHSA-N -2 3 244.272 0.223 20 0 BCADHL CCCc1nc(=NC(=O)c2c[n-]nn2)s[n-]1 ZINC000338770920 386129536 /nfs/dbraw/zinc/12/95/36/386129536.db2.gz PUKFSATVAAQILY-UHFFFAOYSA-N -2 3 238.276 0.283 20 0 BCADHL CCCc1nc(=NC(=O)c2cnn[n-]2)s[n-]1 ZINC000338770920 386129544 /nfs/dbraw/zinc/12/95/44/386129544.db2.gz PUKFSATVAAQILY-UHFFFAOYSA-N -2 3 238.276 0.283 20 0 BCADHL CCCc1nc(=NC(=O)c2ncn[n-]2)s[n-]1 ZINC000358450661 386958059 /nfs/dbraw/zinc/95/80/59/386958059.db2.gz SXDPRTMVGHICQI-UHFFFAOYSA-N -2 3 238.276 0.283 20 0 BCADHL CCCc1nc(=NC(=O)c2nnc[n-]2)s[n-]1 ZINC000358450661 386958063 /nfs/dbraw/zinc/95/80/63/386958063.db2.gz SXDPRTMVGHICQI-UHFFFAOYSA-N -2 3 238.276 0.283 20 0 BCADHL CCCc1nc(=NC(=O)c2nc[n-]n2)s[n-]1 ZINC000358450661 386958068 /nfs/dbraw/zinc/95/80/68/386958068.db2.gz SXDPRTMVGHICQI-UHFFFAOYSA-N -2 3 238.276 0.283 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-][C@@H](C)CC(=O)[O-])o1 ZINC000417420773 387067660 /nfs/dbraw/zinc/06/76/60/387067660.db2.gz KPGYBDWHZJRKCI-LURJTMIESA-N -2 3 247.272 0.730 20 0 BCADHL C[C@H]1CCCN(CC(=O)[O-])[C@@H]1C(=O)[O-] ZINC000424265198 387946926 /nfs/dbraw/zinc/94/69/26/387946926.db2.gz JJRJOIBKDGELNQ-XPUUQOCRSA-N -2 3 201.222 0.256 20 0 BCADHL CC(C)[C@@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000261563447 135205092 /nfs/dbraw/zinc/20/50/92/135205092.db2.gz BWMMXWIQHDWGQX-MRVPVSSYSA-N -2 3 247.272 0.667 20 0 BCADHL CCc1ccc([O-])c(C(=O)NCC(=O)[O-])c1 ZINC000263577215 135361409 /nfs/dbraw/zinc/36/14/09/135361409.db2.gz RGNRHEVZRSPMBM-UHFFFAOYSA-N -2 3 223.228 0.769 20 0 BCADHL CC(C)[N-]S(=O)(=O)c1ccc(C(=O)[O-])o1 ZINC000034972411 167131019 /nfs/dbraw/zinc/13/10/19/167131019.db2.gz YCIFUUIJJVGHMU-UHFFFAOYSA-N -2 3 233.245 0.665 20 0 BCADHL COc1nc([N-]C(=O)c2cc(C)on2)n[n-]1 ZINC000126765773 175393627 /nfs/dbraw/zinc/39/36/27/175393627.db2.gz YADGRDHWDZBTGS-UHFFFAOYSA-N -2 3 223.192 0.362 20 0 BCADHL COc1nc(NC(=O)c2cncc([O-])c2)n[n-]1 ZINC000129439084 175395392 /nfs/dbraw/zinc/39/53/92/175395392.db2.gz YFLGCHZAWAIPNY-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL COc1nnc(NC(=O)c2cncc([O-])c2)[n-]1 ZINC000129439084 175395393 /nfs/dbraw/zinc/39/53/93/175395393.db2.gz YFLGCHZAWAIPNY-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL COc1n[n-]c(NC(=O)c2cncc([O-])c2)n1 ZINC000129439084 175395395 /nfs/dbraw/zinc/39/53/95/175395395.db2.gz YFLGCHZAWAIPNY-UHFFFAOYSA-N -2 3 235.203 0.166 20 0 BCADHL COc1nc([N-]C(=O)c2ocnc2C2CC2)n[n-]1 ZINC000291647861 175396245 /nfs/dbraw/zinc/39/62/45/175396245.db2.gz JKCSURALKVTKCU-UHFFFAOYSA-N -2 3 249.230 0.931 20 0 BCADHL O=C(Nc1nnn[n-]1)c1ccc([O-])c(F)c1 ZINC000681048321 487703495 /nfs/dbraw/zinc/70/34/95/487703495.db2.gz ZUPIQVXULPMLME-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL O=C(Nc1nn[n-]n1)c1ccc([O-])c(F)c1 ZINC000681048321 487703498 /nfs/dbraw/zinc/70/34/98/487703498.db2.gz ZUPIQVXULPMLME-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL Cn1nccc1C=Cc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000670369869 488105832 /nfs/dbraw/zinc/10/58/32/488105832.db2.gz HBLLYXJUPREJRZ-IHWYPQMZSA-N -2 3 246.226 0.784 20 0 BCADHL Cn1cc(C=Cc2ncc(C(=O)[O-])c(=O)[n-]2)cn1 ZINC000670370016 488106828 /nfs/dbraw/zinc/10/68/28/488106828.db2.gz QNIIVQQKWGWEKK-NSCUHMNNSA-N -2 3 246.226 0.784 20 0 BCADHL CCc1ccc([O-])c(C(=O)NCc2nnn[n-]2)c1 ZINC000678313838 488239938 /nfs/dbraw/zinc/23/99/38/488239938.db2.gz UJFYGJRVTYUIJM-UHFFFAOYSA-N -2 3 247.258 0.398 20 0 BCADHL CCc1ccc([O-])c(C(=O)NCc2nn[n-]n2)c1 ZINC000678313838 488239940 /nfs/dbraw/zinc/23/99/40/488239940.db2.gz UJFYGJRVTYUIJM-UHFFFAOYSA-N -2 3 247.258 0.398 20 0 BCADHL CC[C@@H](C[N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000309540312 491150761 /nfs/dbraw/zinc/15/07/61/491150761.db2.gz DQJTYXDZJYDXBL-ZETCQYMHSA-N -2 3 247.272 0.669 20 0 BCADHL O=C([O-])Cc1ccccc1NC(=O)c1nc[n-]n1 ZINC000110986800 588714734 /nfs/dbraw/zinc/71/47/34/588714734.db2.gz LQEBGTMYVVESMR-UHFFFAOYSA-N -2 3 246.226 0.684 20 0 BCADHL CC[C@@H](C)CC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898756900 584157006 /nfs/dbraw/zinc/15/70/06/584157006.db2.gz MVOSOMDTSXTQQR-SSDOTTSWSA-N -2 3 239.275 0.940 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@H]1C[C@@H]1C1CC1 ZINC000898754779 584157031 /nfs/dbraw/zinc/15/70/31/584157031.db2.gz KVXOZNJYUYLRMW-SFYZADRCSA-N -2 3 249.270 0.550 20 0 BCADHL CC(C)CCC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898754413 584157400 /nfs/dbraw/zinc/15/74/00/584157400.db2.gz VILVBXQTHGUKCM-UHFFFAOYSA-N -2 3 239.275 0.940 20 0 BCADHL CS[C@@H](C)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898749569 584157413 /nfs/dbraw/zinc/15/74/13/584157413.db2.gz BQEPOLVPSLMGCA-YFKPBYRVSA-N -2 3 243.288 0.256 20 0 BCADHL O=C(NCc1nc([O-])cc(=O)[n-]1)[C@@H]1CC1(F)F ZINC000898754785 584157456 /nfs/dbraw/zinc/15/74/56/584157456.db2.gz KZQABSVEWMWXBE-BYPYZUCNSA-N -2 3 245.185 0.159 20 0 BCADHL O=C([O-])CNC(=O)c1c(Cl)n[n-]c1C1CC1 ZINC000901432497 584444857 /nfs/dbraw/zinc/44/48/57/584444857.db2.gz YLRFBKQGTLQIFN-UHFFFAOYSA-N -2 3 243.650 0.755 20 0 BCADHL O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]O[C@H]1CCCCO1 ZINC000901981608 584511816 /nfs/dbraw/zinc/51/18/16/584511816.db2.gz FROYGBSULFXSGN-HLTSFMKQSA-N -2 3 243.259 0.672 20 0 BCADHL O=C([O-])NCCNC(=O)c1c([O-])cccc1O ZINC000832658755 584911979 /nfs/dbraw/zinc/91/19/79/584911979.db2.gz VQTGUYJPBNCIBE-UHFFFAOYSA-N -2 3 240.215 0.095 20 0 BCADHL CC(C)[C@H](NC(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000736365183 584999414 /nfs/dbraw/zinc/99/94/14/584999414.db2.gz QGEUHTLSRGFYKE-LURJTMIESA-N -2 3 245.304 0.498 20 0 BCADHL O=C([N-]OCCC(F)(F)F)c1n[nH]c(=O)[n-]1 ZINC000779497591 585755826 /nfs/dbraw/zinc/75/58/26/585755826.db2.gz UVIWYMMITRNHAE-UHFFFAOYSA-N -2 3 240.141 0.124 20 0 BCADHL C[C@@H](CC(=O)[N-]C1=NCCS1)NC(=O)[O-] ZINC000824614533 587279342 /nfs/dbraw/zinc/27/93/42/587279342.db2.gz KPRNKNZYCVZNIE-YFKPBYRVSA-N -2 3 231.277 0.252 20 0 BCADHL COCCO[N-]C(=O)[C@H]1CCCN(C(=O)[O-])C1 ZINC000829008051 587479432 /nfs/dbraw/zinc/47/94/32/587479432.db2.gz TYHHFADQIJUXRH-QMMMGPOBSA-N -2 3 246.263 0.071 20 0 BCADHL CC(=O)[N-]OCc1cc(C(=O)[O-])c(C)o1 ZINC000833397982 587713528 /nfs/dbraw/zinc/71/35/28/587713528.db2.gz UCBQUBKCNUJNGR-UHFFFAOYSA-N -2 3 213.189 0.854 20 0 BCADHL CC(=O)[N-]OCc1ccccc1C(=O)[O-] ZINC000833397390 587713824 /nfs/dbraw/zinc/71/38/24/587713824.db2.gz ABNGNFYGABFSCF-UHFFFAOYSA-N -2 3 209.201 0.953 20 0 BCADHL CCCN(C)CC(=O)[N-]OC[C@H](C)NC(=O)[O-] ZINC000833854171 587735818 /nfs/dbraw/zinc/73/58/18/587735818.db2.gz ULUCFRHDTFULTK-QMMMGPOBSA-N -2 3 247.295 0.032 20 0 BCADHL O=C([O-])N1CC[C@H](C(=O)[N-]OC2CCCC2)C1 ZINC000834048526 587743116 /nfs/dbraw/zinc/74/31/16/587743116.db2.gz MQQYTGIWZLWLGU-QMMMGPOBSA-N -2 3 242.275 0.977 20 0 BCADHL O=C([O-])c1ccc(NC(=O)c2nc[n-]n2)cc1 ZINC000104344227 587955819 /nfs/dbraw/zinc/95/58/19/587955819.db2.gz IEZPNNTXRDNGAP-UHFFFAOYSA-N -2 3 232.199 0.755 20 0 BCADHL CC(C)(O)CO[N-]C(=O)Cc1cncc([O-])c1 ZINC000848374882 588374650 /nfs/dbraw/zinc/37/46/50/588374650.db2.gz DOLKWGKAAVIPFY-UHFFFAOYSA-N -2 3 240.259 0.148 20 0 BCADHL O=C(Cc1ccc([O-])c(Cl)c1)[N-]OCCO ZINC000867495905 589522593 /nfs/dbraw/zinc/52/25/93/589522593.db2.gz TWZGQWPFAJDMFP-UHFFFAOYSA-N -2 3 245.662 0.628 20 0 BCADHL CC[C@@H](C)CO[N-]C(=O)CCc1nn[n-]n1 ZINC000868522193 589562441 /nfs/dbraw/zinc/56/24/41/589562441.db2.gz BDKLEXQAKQFHSJ-SSDOTTSWSA-N -2 3 227.268 0.226 20 0 BCADHL CC[C@@H](C)CO[N-]C(=O)CCc1nnn[n-]1 ZINC000868522193 589562442 /nfs/dbraw/zinc/56/24/42/589562442.db2.gz BDKLEXQAKQFHSJ-SSDOTTSWSA-N -2 3 227.268 0.226 20 0 BCADHL Cc1ccc([O-])c(C(=O)N[C@H](C)C(=O)[O-])c1 ZINC000019405416 589905920 /nfs/dbraw/zinc/90/59/20/589905920.db2.gz TZBQHSUWEONALG-SSDOTTSWSA-N -2 3 223.228 0.904 20 0 BCADHL CN(CC(=O)[O-])C(=O)c1c([O-])cccc1O ZINC000232428600 598153337 /nfs/dbraw/zinc/15/33/37/598153337.db2.gz BWODRYMCBNHAQP-UHFFFAOYSA-N -2 3 225.200 0.254 20 0 BCADHL O=C([O-])[C@H]1CCC[C@H](C(=O)Nc2nnn[n-]2)C1 ZINC000709776194 600958523 /nfs/dbraw/zinc/95/85/23/600958523.db2.gz HQQFBBYXFHBRBH-WDSKDSINSA-N -2 3 239.235 0.029 20 0 BCADHL O=C([O-])[C@@H](NC(=O)c1ccccc1[O-])C1CC1 ZINC000054499741 601594876 /nfs/dbraw/zinc/59/48/76/601594876.db2.gz AMMSZYIOBKFTFY-JTQLQIEISA-N -2 3 235.239 0.985 20 0 BCADHL CSc1nc(NC(=O)[C@@H](C)NC(=O)[O-])n[n-]1 ZINC000740025846 602064419 /nfs/dbraw/zinc/06/44/19/602064419.db2.gz WRTGTQGTBCUKSI-GSVOUGTGSA-N -2 3 245.264 0.121 20 0 BCADHL CN(CC(=O)Nc1ncccc1[O-])C(=O)[O-] ZINC000739628585 602165777 /nfs/dbraw/zinc/16/57/77/602165777.db2.gz OPLFGFIQBIFCCJ-UHFFFAOYSA-N -2 3 225.204 0.336 20 0 BCADHL CCO[N-]C(=O)[C@H]1CCN(C(=O)[O-])C1 ZINC000739489002 603271011 /nfs/dbraw/zinc/27/10/11/603271011.db2.gz XJUNUQYALKHSBN-LURJTMIESA-N -2 3 202.210 0.054 20 0 BCADHL C[C@@H](CC(=O)[O-])CC(=O)[N-]OCC(F)F ZINC000911802257 639824620 /nfs/dbraw/zinc/82/46/20/639824620.db2.gz GXZDTWGHTJAFED-RXMQYKEDSA-N -2 3 225.191 0.800 20 0 BCADHL C[C@H](CC(=O)[O-])CC(=O)[N-]OC[C@@H]1CCOC1 ZINC000911803682 639825506 /nfs/dbraw/zinc/82/55/06/639825506.db2.gz UTKAUDKCRNUKBK-DTWKUNHWSA-N -2 3 245.275 0.572 20 0 BCADHL C[C@@H](CC(=O)[O-])CC(=O)[N-]OC[C@@H]1CCOC1 ZINC000911803684 639826033 /nfs/dbraw/zinc/82/60/33/639826033.db2.gz UTKAUDKCRNUKBK-RKDXNWHRSA-N -2 3 245.275 0.572 20 0 BCADHL O=C([O-])C1CCC(CC(=O)[N-]OCCO)CC1 ZINC000911806589 639827465 /nfs/dbraw/zinc/82/74/65/639827465.db2.gz UFOOAIBWWVXNLA-UHFFFAOYSA-N -2 3 245.275 0.308 20 0 BCADHL CC(C)O[N-]C(=O)CC1(C(=O)[O-])CCOCC1 ZINC000911808045 639829530 /nfs/dbraw/zinc/82/95/30/639829530.db2.gz CTOZRXDGFARTDF-UHFFFAOYSA-N -2 3 245.275 0.714 20 0 BCADHL CC(C)O[N-]C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1 ZINC000911809296 639831304 /nfs/dbraw/zinc/83/13/04/639831304.db2.gz KXVABSXWZRVIPM-DTWKUNHWSA-N -2 3 245.275 0.713 20 0 BCADHL CCO[N-]C(=O)c1c(C)nc(C(C)C)[n-]c1=O ZINC000070283367 643011556 /nfs/dbraw/zinc/01/15/56/643011556.db2.gz GQGVHKLQSZWEJO-UHFFFAOYSA-N -2 3 239.275 0.883 20 0 BCADHL C[C@H](CC[N-]S(=O)(=O)C(F)F)CC(=O)[O-] ZINC000392831629 711153502 /nfs/dbraw/zinc/15/35/02/711153502.db2.gz FJPYREAHKCJRPZ-RXMQYKEDSA-N -2 3 245.247 0.629 20 0 BCADHL Cn1ncc2c1nc(SCC(=O)[O-])[n-]c2=O ZINC000520588593 398192413 /nfs/dbraw/zinc/19/24/13/398192413.db2.gz TVNVVYVILZXKQC-UHFFFAOYSA-N -2 3 240.244 0.246 20 0 BCADHL Cc1cccc(C(=O)NCc2nnn[n-]2)c1[O-] ZINC000044927203 538990776 /nfs/dbraw/zinc/99/07/76/538990776.db2.gz GHIGBOLLURVJTJ-UHFFFAOYSA-N -2 3 233.231 0.144 20 0 BCADHL Cc1cccc(C(=O)NCc2nn[n-]n2)c1[O-] ZINC000044927203 538990777 /nfs/dbraw/zinc/99/07/77/538990777.db2.gz GHIGBOLLURVJTJ-UHFFFAOYSA-N -2 3 233.231 0.144 20 0 BCADHL COc1ccc([O-])c(C(=O)N(C)CC(=O)[O-])c1 ZINC000037448098 343345562 /nfs/dbraw/zinc/34/55/62/343345562.db2.gz KOWLUFWYWVIWBU-UHFFFAOYSA-N -2 3 239.227 0.557 20 0 BCADHL CCOC(=O)c1cc([N-]S(=O)(=O)CC)n[n-]1 ZINC000130426467 344137818 /nfs/dbraw/zinc/13/78/18/344137818.db2.gz ABRMNBRNQFMTQB-UHFFFAOYSA-N -2 3 247.276 0.348 20 0 BCADHL CC(C)C[C@H](NC(=O)c1c[n-]nn1)C(=O)[O-] ZINC000070125639 349966706 /nfs/dbraw/zinc/96/67/06/349966706.db2.gz BJEYRBDBTPRBFC-LURJTMIESA-N -2 3 226.236 0.034 20 0 BCADHL CC(C)C[C@H](NC(=O)c1cn[n-]n1)C(=O)[O-] ZINC000070125639 349966708 /nfs/dbraw/zinc/96/67/08/349966708.db2.gz BJEYRBDBTPRBFC-LURJTMIESA-N -2 3 226.236 0.034 20 0 BCADHL CC(C)C[C@H](NC(=O)c1cnn[n-]1)C(=O)[O-] ZINC000070125639 349966711 /nfs/dbraw/zinc/96/67/11/349966711.db2.gz BJEYRBDBTPRBFC-LURJTMIESA-N -2 3 226.236 0.034 20 0 BCADHL Cc1ccc(S(=O)(=O)[N-]CCC(=O)[O-])o1 ZINC000584778234 358175617 /nfs/dbraw/zinc/17/56/17/358175617.db2.gz RTLSLPUFKMIVKK-UHFFFAOYSA-N -2 3 233.245 0.341 20 0 BCADHL O=C(Nc1nnn[n-]1)c1ccc([O-])cc1F ZINC000436597847 201332516 /nfs/dbraw/zinc/33/25/16/201332516.db2.gz WZYJRMFLSKHOHZ-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL O=C(Nc1nn[n-]n1)c1ccc([O-])cc1F ZINC000436597847 201332519 /nfs/dbraw/zinc/33/25/19/201332519.db2.gz WZYJRMFLSKHOHZ-UHFFFAOYSA-N -2 3 223.167 0.297 20 0 BCADHL CCCN(CC(=O)[O-])[C@H](CC)C(=O)[O-] ZINC000191440070 169098398 /nfs/dbraw/zinc/09/83/98/169098398.db2.gz CRQJRHMVHVUNKD-SSDOTTSWSA-N -2 3 203.238 0.646 20 0 BCADHL COc1ccc(C(=O)N(C)CC(=O)[O-])c([O-])c1 ZINC000019519726 384527975 /nfs/dbraw/zinc/52/79/75/384527975.db2.gz UROQDDBIVUWTOO-UHFFFAOYSA-N -2 3 239.227 0.557 20 0 BCADHL Cc1nc(=NCc2ncccc2[O-])s[n-]1 ZINC000336735826 385717175 /nfs/dbraw/zinc/71/71/75/385717175.db2.gz OPCBDIJJJFUQRI-UHFFFAOYSA-N -2 3 222.273 0.981 20 0 BCADHL O=C([O-])CCCCCN=c1ncnc2[nH][n-]cc1-2 ZINC000416426386 386301304 /nfs/dbraw/zinc/30/13/04/386301304.db2.gz IXGCYKXRFDEOKX-UHFFFAOYSA-N -2 3 249.274 0.783 20 0 BCADHL CC(C)[C@@H](CN=c1ncnc2[nH][n-]cc1-2)C(=O)[O-] ZINC000656093850 411174054 /nfs/dbraw/zinc/17/40/54/411174054.db2.gz YEDKNQPUSMCFGG-SSDOTTSWSA-N -2 3 249.274 0.495 20 0 BCADHL COCCS(=O)(=O)[N-]c1ccccc1[O-] ZINC000042809644 174374470 /nfs/dbraw/zinc/37/44/70/174374470.db2.gz PCEGVENJQYYUOB-UHFFFAOYSA-N -2 3 231.273 0.780 20 0 BCADHL COc1cccc(C(=O)NCCC(=O)[O-])c1[O-] ZINC000019511189 175244334 /nfs/dbraw/zinc/24/43/34/175244334.db2.gz XYZQTJZKLIDEFS-UHFFFAOYSA-N -2 3 239.227 0.605 20 0 BCADHL COc1nc([N-]C(=O)c2cc(C3CC3)on2)n[n-]1 ZINC000129417217 175394471 /nfs/dbraw/zinc/39/44/71/175394471.db2.gz WYRLHKLQGZBDAR-UHFFFAOYSA-N -2 3 249.230 0.931 20 0 BCADHL CCc1cccc(C(=O)NCc2nnn[n-]2)c1[O-] ZINC000678313694 488239876 /nfs/dbraw/zinc/23/98/76/488239876.db2.gz RTILUTDZEBLESJ-UHFFFAOYSA-N -2 3 247.258 0.398 20 0 BCADHL CCc1cccc(C(=O)NCc2nn[n-]n2)c1[O-] ZINC000678313694 488239878 /nfs/dbraw/zinc/23/98/78/488239878.db2.gz RTILUTDZEBLESJ-UHFFFAOYSA-N -2 3 247.258 0.398 20 0 BCADHL O=C([O-])CNC(=O)c1nnc2ccccc2c1[O-] ZINC000114653954 588879360 /nfs/dbraw/zinc/87/93/60/588879360.db2.gz WSQQFPKJCSYPLX-UHFFFAOYSA-N -2 3 247.210 0.150 20 0 BCADHL CC=C(CC)C(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898753465 584157078 /nfs/dbraw/zinc/15/70/78/584157078.db2.gz ACTMVOBVWVESLV-XVNBXDOJSA-N -2 3 237.259 0.860 20 0 BCADHL CC(C)(C)CC(=O)NCc1nc([O-])cc(=O)[n-]1 ZINC000898752251 584157562 /nfs/dbraw/zinc/15/75/62/584157562.db2.gz QOXLSPUFHGJFND-UHFFFAOYSA-N -2 3 239.275 0.940 20 0 BCADHL O=C([O-])[C@@H](F)C[N-]S(=O)(=O)CC1CCC1 ZINC000903034764 584718984 /nfs/dbraw/zinc/71/89/84/584718984.db2.gz CUQYTMOCQRBNSY-ZETCQYMHSA-N -2 3 239.268 0.129 20 0 BCADHL CCS(=O)(=O)[N-]c1n[n-]c(C(F)F)n1 ZINC000903149916 584732179 /nfs/dbraw/zinc/73/21/79/584732179.db2.gz HRZRSYJCQXMUTI-UHFFFAOYSA-N -2 3 226.208 0.504 20 0 BCADHL CS(=O)(=O)[N-]c1n[n-]c(C(F)F)n1 ZINC000903149713 584732330 /nfs/dbraw/zinc/73/23/30/584732330.db2.gz DCRJZKLJKFPBDP-UHFFFAOYSA-N -2 3 212.181 0.114 20 0 BCADHL CSc1nc([N-]C(=O)c2nonc2C)n[n-]1 ZINC000736671195 585009128 /nfs/dbraw/zinc/00/91/28/585009128.db2.gz CFJGAFQUQXTTKO-UHFFFAOYSA-N -2 3 240.248 0.470 20 0 BCADHL CSc1n[n-]c(NC(=O)CCNC(=O)[O-])n1 ZINC000738151533 585041298 /nfs/dbraw/zinc/04/12/98/585041298.db2.gz YIUFWDQQMLZKJF-UHFFFAOYSA-N -2 3 245.264 0.123 20 0 BCADHL CSc1nc(NC(=O)CCNC(=O)[O-])n[n-]1 ZINC000738151533 585041299 /nfs/dbraw/zinc/04/12/99/585041299.db2.gz YIUFWDQQMLZKJF-UHFFFAOYSA-N -2 3 245.264 0.123 20 0 BCADHL O=C([O-])Cn1cc(C=Cc2nccc(=O)[n-]2)nn1 ZINC000759082531 585364118 /nfs/dbraw/zinc/36/41/18/585364118.db2.gz DDNTWMMUPVMBBM-UPHRSURJSA-N -2 3 247.214 0.029 20 0 BCADHL O=C(Nc1nnn[n-]1)c1c([O-])cccc1Cl ZINC000769870866 585565706 /nfs/dbraw/zinc/56/57/06/585565706.db2.gz HUGDYYQGAKEULT-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(Nc1nn[n-]n1)c1c([O-])cccc1Cl ZINC000769870866 585565707 /nfs/dbraw/zinc/56/57/07/585565707.db2.gz HUGDYYQGAKEULT-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL O=C(OCc1n[nH]c(=O)[n-]1)c1ccc([O-])cc1 ZINC000774884714 585668389 /nfs/dbraw/zinc/66/83/89/585668389.db2.gz BZDZZFLVCMBHJK-UHFFFAOYSA-N -2 3 235.199 0.573 20 0 BCADHL O=C([O-])NCCNC(=O)c1ccccc1[O-] ZINC000116789611 589040412 /nfs/dbraw/zinc/04/04/12/589040412.db2.gz YHBLOHUQAXGCGP-UHFFFAOYSA-N -2 3 224.216 0.390 20 0 BCADHL O=C([N-]n1c(=O)[n-][nH]c1=O)c1ccccc1F ZINC000816733140 586760829 /nfs/dbraw/zinc/76/08/29/586760829.db2.gz KVWIQGXPQIQFDC-UHFFFAOYSA-N -2 3 238.178 0.212 20 0 BCADHL CCc1cccc(C(=O)NCC(=O)[O-])c1[O-] ZINC000818339356 586887212 /nfs/dbraw/zinc/88/72/12/586887212.db2.gz WCHCKFRTBYYSKV-UHFFFAOYSA-N -2 3 223.228 0.769 20 0 BCADHL C[C@@H](NC(=O)/C=C\c1cncc([O-])c1)C(=O)[O-] ZINC000820113524 587023137 /nfs/dbraw/zinc/02/31/37/587023137.db2.gz BGRKLFDNDRJQLW-SKRYNEFJSA-N -2 3 236.227 0.390 20 0 BCADHL O=C([N-]OCC(F)(F)F)c1cc(=O)[n-]cn1 ZINC000860201167 589088858 /nfs/dbraw/zinc/08/88/58/589088858.db2.gz HJSZLSCEHHQLGI-UHFFFAOYSA-N -2 3 237.137 0.406 20 0 BCADHL C[C@@H](CC(=O)[N-]O[C@H]1CCCCO1)NC(=O)[O-] ZINC000824679794 587282620 /nfs/dbraw/zinc/28/26/20/587282620.db2.gz NQRAUPSRYAJOSK-CBAPKCEASA-N -2 3 246.263 0.607 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)[N-]C1=NCCS1 ZINC000827274997 587374929 /nfs/dbraw/zinc/37/49/29/587374929.db2.gz ZESGTIHLSMPTRN-YFKPBYRVSA-N -2 3 216.262 0.316 20 0 BCADHL CCCO[N-]C(=O)N=c1ccnc2n(C)[n-]cc1-2 ZINC000831748618 587629483 /nfs/dbraw/zinc/62/94/83/587629483.db2.gz IDIXSFDUPKMUIY-UHFFFAOYSA-N -2 3 249.274 0.805 20 0 BCADHL O=C([O-])N1CC[C@@H](C(=O)[N-]OC2CCCC2)C1 ZINC000834048524 587743042 /nfs/dbraw/zinc/74/30/42/587743042.db2.gz MQQYTGIWZLWLGU-MRVPVSSYSA-N -2 3 242.275 0.977 20 0 BCADHL O=C([O-])C1=CC[C@@H](N=c2ncnc3[nH][n-]cc2-3)C1 ZINC000863479029 589292667 /nfs/dbraw/zinc/29/26/67/589292667.db2.gz VJLOUOWGKCOXSI-SSDOTTSWSA-N -2 3 245.242 0.312 20 0 BCADHL O=C([O-])C1CC([N-]S(=O)(=O)c2ccco2)C1 ZINC000871638179 589780653 /nfs/dbraw/zinc/78/06/53/589780653.db2.gz YEXBCXBGGOMMLD-UHFFFAOYSA-N -2 3 245.256 0.421 20 0 BCADHL CN(CC(=O)[O-])C(=O)c1cccc([O-])c1 ZINC000022147554 590341306 /nfs/dbraw/zinc/34/13/06/590341306.db2.gz QRLIAWZCYUHICW-UHFFFAOYSA-N -2 3 209.201 0.549 20 0 BCADHL C/C(=C/COC(=O)c1cncc([O-])c1)C(=O)[O-] ZINC000825786745 601425893 /nfs/dbraw/zinc/42/58/93/601425893.db2.gz OUBLRIWZWIFWDT-UQCOIBPSSA-N -2 3 237.211 0.975 20 0 BCADHL O=C([O-])[C@H](NC(=O)c1ccccc1[O-])C1CC1 ZINC000054499743 601594796 /nfs/dbraw/zinc/59/47/96/601594796.db2.gz AMMSZYIOBKFTFY-SNVBAGLBSA-N -2 3 235.239 0.985 20 0 BCADHL Cc1cc(=O)[n-]c(CN(CC(=O)[O-])C2CC2)n1 ZINC000700438446 602314306 /nfs/dbraw/zinc/31/43/06/602314306.db2.gz IFBGVSZHUBQCOQ-UHFFFAOYSA-N -2 3 237.259 0.540 20 0 BCADHL O=C([O-])/C=C/C[N-]S(=O)(=O)c1ccco1 ZINC000308875993 632056265 /nfs/dbraw/zinc/05/62/65/632056265.db2.gz SEMBBFIXDSPYCA-HNQUOIGGSA-N -2 3 231.229 0.199 20 0 BCADHL CC(C)[C@H](CO)O[N-]C(=O)C[C@@H](C)CC(=O)[O-] ZINC000911815573 639804514 /nfs/dbraw/zinc/80/45/14/639804514.db2.gz WQWZHYPRWIIBHF-BDAKNGLRSA-N -2 3 247.291 0.552 20 0 BCADHL C[C@@H](CC(=O)[O-])C(=O)[N-]OC[C@@H]1CCOC1 ZINC000911802883 639824179 /nfs/dbraw/zinc/82/41/79/639824179.db2.gz LXEAYPNYCAGMKY-JGVFFNPUSA-N -2 3 231.248 0.182 20 0 BCADHL CC(C)(O)CO[N-]C(=O)CCCCC(=O)[O-] ZINC000911805524 639827965 /nfs/dbraw/zinc/82/79/65/639827965.db2.gz AYISBBAFBJMZGY-UHFFFAOYSA-N -2 3 233.264 0.450 20 0 BCADHL C[C@H](CC(=O)[O-])C(=O)[N-]OCC1CC1 ZINC000911808040 639829260 /nfs/dbraw/zinc/82/92/60/639829260.db2.gz CNNKBLBYEZXFKI-ZCFIWIBFSA-N -2 3 201.222 0.555 20 0 BCADHL C[C@@H](CC(=O)[O-])CC(=O)[N-]OCC(C)(C)O ZINC000911810405 639831456 /nfs/dbraw/zinc/83/14/56/639831456.db2.gz ZCUBKJHGGXIJEW-SSDOTTSWSA-N -2 3 233.264 0.306 20 0 BCADHL C[C@H]([N-]S(=O)(=O)C(F)F)[C@H](C)C(=O)[O-] ZINC000164871414 640512803 /nfs/dbraw/zinc/51/28/03/640512803.db2.gz RQASZLBGCPMLCR-IMJSIDKUSA-N -2 3 231.220 0.238 20 0 BCADHL CCO[N-]C(=O)Cc1cc(=O)n(CC(C)C)[n-]1 ZINC000929712719 646264443 /nfs/dbraw/zinc/26/44/43/646264443.db2.gz PMMTXGYQRCGUQS-UHFFFAOYSA-N -2 3 241.291 0.443 20 0 BCADHL CO[N-]C(=O)Cc1cc(=O)n(CC(C)C)[n-]1 ZINC000929852422 646360870 /nfs/dbraw/zinc/36/08/70/646360870.db2.gz OPWPSBYYBSVTSZ-UHFFFAOYSA-N -2 3 227.264 0.053 20 0 BCADHL CC[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000011889653 342844150 /nfs/dbraw/zinc/84/41/50/342844150.db2.gz STYSTINNMZIAOS-ZCFIWIBFSA-N -2 3 249.313 0.890 20 0 BCADHL O=C([O-])C1([N-]S(=O)(=O)c2ccco2)CC1 ZINC000308820400 259341040 /nfs/dbraw/zinc/34/10/40/259341040.db2.gz BTRQBUKAPZHYPE-UHFFFAOYSA-N -2 3 231.229 0.175 20 0 BCADHL O=C([O-])[C@H]1C[C@@H]([N-]S(=O)(=O)c2ccco2)C1 ZINC000570330146 323056421 /nfs/dbraw/zinc/05/64/21/323056421.db2.gz YEXBCXBGGOMMLD-KNVOCYPGSA-N -2 3 245.256 0.421 20 0 BCADHL CC[C@H]([N-]S(=O)(=O)c1ccco1)C(=O)[O-] ZINC000148243962 345719110 /nfs/dbraw/zinc/71/91/10/345719110.db2.gz CODNYYWHCGRQCI-LURJTMIESA-N -2 3 233.245 0.421 20 0 BCADHL O=C([O-])C1([N-]S(=O)(=O)c2cccs2)CC1 ZINC000201849331 346577051 /nfs/dbraw/zinc/57/70/51/346577051.db2.gz DPNSQMDNGBCRPS-UHFFFAOYSA-N -2 3 247.297 0.644 20 0 BCADHL CC(F)(F)C(=O)[N-][C@]1(C(=O)[O-])CCOC1 ZINC000307197005 351596527 /nfs/dbraw/zinc/59/65/27/351596527.db2.gz QHOLMQZEUJIISO-MRVPVSSYSA-N -2 3 223.175 0.002 20 0 BCADHL CC(F)(F)C(=O)[N-][C@@]1(C(=O)[O-])CCOC1 ZINC000307197006 351596663 /nfs/dbraw/zinc/59/66/63/351596663.db2.gz QHOLMQZEUJIISO-QMMMGPOBSA-N -2 3 223.175 0.002 20 0 BCADHL CC(C)C[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000583498084 355331762 /nfs/dbraw/zinc/33/17/62/355331762.db2.gz XAQUYHRBZXNRKL-UHFFFAOYSA-N -2 3 247.272 0.912 20 0 BCADHL CCc1nc(C(=O)[N-]c2n[n-]c(OC)n2)co1 ZINC000357595256 356839401 /nfs/dbraw/zinc/83/94/01/356839401.db2.gz GTQOGPHVEOVSFA-UHFFFAOYSA-N -2 3 237.219 0.616 20 0 BCADHL O=C([O-])CCC(=O)NCc1ncccc1[O-] ZINC000575802873 365368397 /nfs/dbraw/zinc/36/83/97/365368397.db2.gz UAPNRWBZDHCGOL-UHFFFAOYSA-N -2 3 224.216 0.268 20 0 BCADHL Cc1ccc(C(=O)N[C@H](C)C(=O)[O-])c([O-])c1 ZINC000019480952 385239088 /nfs/dbraw/zinc/23/90/88/385239088.db2.gz LZPPVFPQSISPJS-SSDOTTSWSA-N -2 3 223.228 0.904 20 0 BCADHL C[C@H](C[N-]S(=O)(=O)c1cccs1)C(=O)[O-] ZINC000054333774 385569184 /nfs/dbraw/zinc/56/91/84/385569184.db2.gz NDTJMZCIOZFDHC-ZCFIWIBFSA-N -2 3 249.313 0.747 20 0 BCADHL C[C@H]1CCCN(CC(=O)[O-])[C@H]1C(=O)[O-] ZINC000424265195 387946892 /nfs/dbraw/zinc/94/68/92/387946892.db2.gz JJRJOIBKDGELNQ-POYBYMJQSA-N -2 3 201.222 0.256 20 0 BCADHL Cc1csc(S(=O)(=O)[N-][C@@H](C)C(=O)[O-])c1 ZINC000263220253 135340198 /nfs/dbraw/zinc/34/01/98/135340198.db2.gz QNADSQCRMSQQNR-LURJTMIESA-N -2 3 249.313 0.808 20 0 BCADHL COc1ccc([O-])c(C(=O)N[C@H](C)C(=O)[O-])c1 ZINC000037434917 175158173 /nfs/dbraw/zinc/15/81/73/175158173.db2.gz XSIRFWKICIITFZ-ZCFIWIBFSA-N -2 3 239.227 0.604 20 0 BCADHL COc1ccc([O-])c(C(=O)NCCC(=O)[O-])c1 ZINC000037434056 175158284 /nfs/dbraw/zinc/15/82/84/175158284.db2.gz KIYGZDOIBAKNGF-UHFFFAOYSA-N -2 3 239.227 0.605 20 0 BCADHL Cn1nccc1C=Cc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000670369870 488105788 /nfs/dbraw/zinc/10/57/88/488105788.db2.gz HBLLYXJUPREJRZ-NSCUHMNNSA-N -2 3 246.226 0.784 20 0 BCADHL CC1(C(=O)NCc2nc([O-])cc(=O)[n-]2)CC1 ZINC000898757129 584156961 /nfs/dbraw/zinc/15/69/61/584156961.db2.gz PIWIMPUKRUDNDL-UHFFFAOYSA-N -2 3 223.232 0.304 20 0 BCADHL O=C([N-]O[C@H]1CCCCO1)c1cc(=O)[n-]cn1 ZINC000858987562 588988852 /nfs/dbraw/zinc/98/88/52/588988852.db2.gz SRTZCIWZZBPTIM-VIFPVBQESA-N -2 3 239.231 0.370 20 0 BCADHL O=C(Nc1nc(Cl)ccc1[O-])c1nc[n-]n1 ZINC000790055791 585956709 /nfs/dbraw/zinc/95/67/09/585956709.db2.gz GIDCQYLPQFASRP-UHFFFAOYSA-N -2 3 239.622 0.811 20 0 BCADHL COCCO[N-]C(=O)C(=O)c1ccc([O-])cc1 ZINC000807007728 586421640 /nfs/dbraw/zinc/42/16/40/586421640.db2.gz OCIIBRXSJBBUBO-UHFFFAOYSA-N -2 3 239.227 0.269 20 0 BCADHL CC(=O)[N-]OCc1ccc(C(=O)[O-])cc1 ZINC000817706176 586818683 /nfs/dbraw/zinc/81/86/83/586818683.db2.gz LPGIBZIUBRVLLJ-UHFFFAOYSA-N -2 3 209.201 0.953 20 0 BCADHL O=C(CCCc1nnn[n-]1)[N-]OC/C=C/Cl ZINC000823046463 587199783 /nfs/dbraw/zinc/19/97/83/587199783.db2.gz KUONQFDWIPPFMO-GORDUTHDSA-N -2 3 245.670 0.323 20 0 BCADHL O=C(CCCc1nn[n-]n1)[N-]OC/C=C/Cl ZINC000823046463 587199784 /nfs/dbraw/zinc/19/97/84/587199784.db2.gz KUONQFDWIPPFMO-GORDUTHDSA-N -2 3 245.670 0.323 20 0 BCADHL C[C@H](CC(=O)[N-]O[C@H]1CCCCO1)NC(=O)[O-] ZINC000824679792 587282385 /nfs/dbraw/zinc/28/23/85/587282385.db2.gz NQRAUPSRYAJOSK-APPZFPTMSA-N -2 3 246.263 0.607 20 0 BCADHL C[C@@H](CC(=O)Nc1ccncc1[O-])NC(=O)[O-] ZINC000824710948 587283943 /nfs/dbraw/zinc/28/39/43/587283943.db2.gz OAOBRWCGNDMSEF-LURJTMIESA-N -2 3 239.231 0.194 20 0 BCADHL C[C@@]1(C(=O)NCc2nc([O-])cc(=O)[n-]2)C=CCC1 ZINC000825282815 587312943 /nfs/dbraw/zinc/31/29/43/587312943.db2.gz AOELDBNVNWORSS-GFCCVEGCSA-N -2 3 249.270 0.860 20 0 BCADHL CCc1nocc1C(=O)[N-]c1n[n-]c(OC)n1 ZINC000831567061 587619454 /nfs/dbraw/zinc/61/94/54/587619454.db2.gz ZXDAFKWKWUCKDI-UHFFFAOYSA-N -2 3 237.219 0.616 20 0 BCADHL CC(C)CN(CCC(=O)[O-])Cc1n[nH]c(=O)[n-]1 ZINC000833486503 587717248 /nfs/dbraw/zinc/71/72/48/587717248.db2.gz KXBDEZIOSHMPEC-UHFFFAOYSA-N -2 3 242.279 0.443 20 0 BCADHL O=C([O-])NCC(=O)Nc1cccc([O-])c1F ZINC000833777576 587731504 /nfs/dbraw/zinc/73/15/04/587731504.db2.gz XCIKVEGDMCBPDH-UHFFFAOYSA-N -2 3 228.179 0.737 20 0 BCADHL O=C(Cc1cncc([O-])c1)[N-]OCC(F)F ZINC000848373905 588374532 /nfs/dbraw/zinc/37/45/32/588374532.db2.gz OPIUREBDYXCIKZ-UHFFFAOYSA-N -2 3 232.186 0.643 20 0 BCADHL CO[N-]C(=O)c1n[n-]c2ccccc2c1=O ZINC000109943371 588602319 /nfs/dbraw/zinc/60/23/19/588602319.db2.gz WFUDXRXXSFMODS-UHFFFAOYSA-N -2 3 219.200 0.214 20 0 BCADHL CC[C@H](C)CO[N-]C(=O)c1cc(=O)[n-]cn1 ZINC000861808290 589179015 /nfs/dbraw/zinc/17/90/15/589179015.db2.gz GNQALCQWXJVGAU-ZETCQYMHSA-N -2 3 225.248 0.890 20 0 BCADHL O=C([O-])CCNC(=O)c1ccc(O)cc1[O-] ZINC000019260210 589831585 /nfs/dbraw/zinc/83/15/85/589831585.db2.gz NICBOWWEAHXLJQ-UHFFFAOYSA-N -2 3 225.200 0.302 20 0 BCADHL C[C@H](CCC(=O)[O-])C[N-]S(=O)(=O)C(F)F ZINC000131321785 591595351 /nfs/dbraw/zinc/59/53/51/591595351.db2.gz LGJLUFGWUXHQSO-RXMQYKEDSA-N -2 3 245.247 0.629 20 0 BCADHL O=C([O-])C1(CNC(=O)c2c[n-]nn2)CCCC1 ZINC000137820767 592222457 /nfs/dbraw/zinc/22/24/57/592222457.db2.gz XZMZJCKMGQWZML-UHFFFAOYSA-N -2 3 238.247 0.180 20 0 BCADHL O=C([O-])C1(CNC(=O)c2cn[n-]n2)CCCC1 ZINC000137820767 592222458 /nfs/dbraw/zinc/22/24/58/592222458.db2.gz XZMZJCKMGQWZML-UHFFFAOYSA-N -2 3 238.247 0.180 20 0 BCADHL O=C([O-])C1(CNC(=O)c2cnn[n-]2)CCCC1 ZINC000137820767 592222460 /nfs/dbraw/zinc/22/24/60/592222460.db2.gz XZMZJCKMGQWZML-UHFFFAOYSA-N -2 3 238.247 0.180 20 0 BCADHL O=C([O-])CCNC(=O)c1c([O-])cccc1O ZINC000232428543 598153282 /nfs/dbraw/zinc/15/32/82/598153282.db2.gz TVKKPXLTGZBQAI-UHFFFAOYSA-N -2 3 225.200 0.302 20 0 BCADHL CCO[N-]C(=O)[C@@H]1CCN(C(=O)[O-])C1 ZINC000739489003 603270983 /nfs/dbraw/zinc/27/09/83/603270983.db2.gz XJUNUQYALKHSBN-ZCFIWIBFSA-N -2 3 202.210 0.054 20 0 BCADHL C[C@H](NC(=O)Cc1ccc([O-])c(F)c1)C(=O)[O-] ZINC000909129905 639153879 /nfs/dbraw/zinc/15/38/79/639153879.db2.gz FHEAEXRFAFJSBR-LURJTMIESA-N -2 3 241.218 0.663 20 0 BCADHL C[C@@H](NC(=O)Cc1ccc([O-])c(F)c1)C(=O)[O-] ZINC000909129906 639153976 /nfs/dbraw/zinc/15/39/76/639153976.db2.gz FHEAEXRFAFJSBR-ZCFIWIBFSA-N -2 3 241.218 0.663 20 0 BCADHL O=C([O-])CCCCC(=O)[N-]OC[C@H]1CCOC1 ZINC000911804190 639825715 /nfs/dbraw/zinc/82/57/15/639825715.db2.gz YOMVAVNZCGIZOW-VIFPVBQESA-N -2 3 245.275 0.716 20 0 BCADHL CCCO[N-]C(=O)C12CC(C(=O)[O-])(C1)C2 ZINC000911810142 639831254 /nfs/dbraw/zinc/83/12/54/639831254.db2.gz QXOWRACOQXNFDE-UHFFFAOYSA-N -2 3 213.233 0.699 20 0 BCADHL CC(C)(CO)O[N-]C(=O)CCCC(=O)[O-] ZINC000911812004 639833796 /nfs/dbraw/zinc/83/37/96/639833796.db2.gz GOQTVIWWUOMEAB-UHFFFAOYSA-N -2 3 219.237 0.060 20 0 BCADHL