smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@H]1CSCN1 675079862 537804319 /nfs/dbraw/zinc/80/43/19/537804319.db2.gz YKTJZYDIAFXLFQ-BYPYZUCNSA-N -1 3 147.199 0.124 10 0 ACAEHM O=C([O-])C[C@@H]1CSCN1 675079864 537806058 /nfs/dbraw/zinc/80/60/58/537806058.db2.gz YKTJZYDIAFXLFQ-SCSAIBSYSA-N -1 3 147.199 0.124 10 0 ACAEHM NCc1ccnc(C(=O)[O-])c1F 685946008 537815061 /nfs/dbraw/zinc/81/50/61/537815061.db2.gz IWZZUKHTDXFZIC-UHFFFAOYSA-N -1 3 170.143 0.378 10 0 ACAEHM N[C@H]1CCCc2cn(CC(=O)[O-])nc21 685945545 537812224 /nfs/dbraw/zinc/81/22/24/537812224.db2.gz UOTIQWHCWJQOCD-ZETCQYMHSA-N -1 3 195.222 0.304 10 0 ACAEHM N[C@@H]1CCCc2cn(CC(=O)[O-])nc21 685945544 537812995 /nfs/dbraw/zinc/81/29/95/537812995.db2.gz UOTIQWHCWJQOCD-SSDOTTSWSA-N -1 3 195.222 0.304 10 0 ACAEHM O=C1Nc2ncc([O-])cc2CO1 685947688 537822340 /nfs/dbraw/zinc/82/23/40/537822340.db2.gz OCPBMDOHQXPJBS-UHFFFAOYSA-N -1 3 166.136 0.849 10 0 ACAEHM CC(C)COC[C@@H](N)C(=O)[O-] 39058246 537828172 /nfs/dbraw/zinc/82/81/72/537828172.db2.gz WOWUEKKBANWFSQ-ZCFIWIBFSA-N -1 3 161.201 0.071 10 0 ACAEHM CCC[C@]1(C(=O)[O-])CNCCO1 685950056 537829686 /nfs/dbraw/zinc/82/96/86/537829686.db2.gz GDPXMZBRZLGDQP-MRVPVSSYSA-N -1 3 173.212 0.230 10 0 ACAEHM CCC[C@@]1(C(=O)[O-])CNCCO1 685950059 537830124 /nfs/dbraw/zinc/83/01/24/537830124.db2.gz GDPXMZBRZLGDQP-QMMMGPOBSA-N -1 3 173.212 0.230 10 0 ACAEHM CC[C@@](C)(N)c1n[nH]nc1C(=O)[O-] 685952727 537834648 /nfs/dbraw/zinc/83/46/48/537834648.db2.gz BZIZKMUVWNIFRT-SSDOTTSWSA-N -1 3 184.199 0.087 10 0 ACAEHM CC[C@](C)(N)c1n[nH]nc1C(=O)[O-] 685952734 537834692 /nfs/dbraw/zinc/83/46/92/537834692.db2.gz BZIZKMUVWNIFRT-ZETCQYMHSA-N -1 3 184.199 0.087 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@H]1CCOC1 685953125 537834886 /nfs/dbraw/zinc/83/48/86/537834886.db2.gz GIDCGCOTZPGKLN-YFKPBYRVSA-N -1 3 197.194 0.095 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@H]1CCOC1 685953125 537834890 /nfs/dbraw/zinc/83/48/90/537834890.db2.gz GIDCGCOTZPGKLN-YFKPBYRVSA-N -1 3 197.194 0.095 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@H]1CCOC1 685953125 537834894 /nfs/dbraw/zinc/83/48/94/537834894.db2.gz GIDCGCOTZPGKLN-YFKPBYRVSA-N -1 3 197.194 0.095 10 0 ACAEHM CCC[C@@H](N)c1n[nH]nc1C(=O)[O-] 685952805 537835303 /nfs/dbraw/zinc/83/53/03/537835303.db2.gz CJBYPFMHXIOEPC-SCSAIBSYSA-N -1 3 184.199 0.303 10 0 ACAEHM CC(C)C[C@H](N)c1n[nH]nc1C(=O)[O-] 685953020 537835528 /nfs/dbraw/zinc/83/55/28/537835528.db2.gz FJPVBRUXZOUQSQ-YFKPBYRVSA-N -1 3 198.226 0.549 10 0 ACAEHM CCC[C@H](N)c1n[nH]nc1C(=O)[O-] 685952801 537836277 /nfs/dbraw/zinc/83/62/77/537836277.db2.gz CJBYPFMHXIOEPC-BYPYZUCNSA-N -1 3 184.199 0.303 10 0 ACAEHM CN(C)CCCS(=O)[O-] 39433825 537836562 /nfs/dbraw/zinc/83/65/62/537836562.db2.gz ODWRUPZEYREJDK-UHFFFAOYSA-N -1 3 151.231 0.160 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@@H]1CCOC1 685953121 537838295 /nfs/dbraw/zinc/83/82/95/537838295.db2.gz GIDCGCOTZPGKLN-RXMQYKEDSA-N -1 3 197.194 0.095 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@@H]1CCOC1 685953121 537838305 /nfs/dbraw/zinc/83/83/05/537838305.db2.gz GIDCGCOTZPGKLN-RXMQYKEDSA-N -1 3 197.194 0.095 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@@H]1CCOC1 685953121 537838310 /nfs/dbraw/zinc/83/83/10/537838310.db2.gz GIDCGCOTZPGKLN-RXMQYKEDSA-N -1 3 197.194 0.095 10 0 ACAEHM CC(C)C[C@@H](N)c1n[nH]nc1C(=O)[O-] 685953016 537838358 /nfs/dbraw/zinc/83/83/58/537838358.db2.gz FJPVBRUXZOUQSQ-RXMQYKEDSA-N -1 3 198.226 0.549 10 0 ACAEHM CC[C@@H](C)[C@H](N)c1n[nH]nc1C(=O)[O-] 685953907 537838959 /nfs/dbraw/zinc/83/89/59/537838959.db2.gz JHZNTTYTIRJOQO-UHNVWZDZSA-N -1 3 198.226 0.549 10 0 ACAEHM CC[C@@H](C)[C@@H](N)c1n[nH]nc1C(=O)[O-] 685953901 537839692 /nfs/dbraw/zinc/83/96/92/537839692.db2.gz JHZNTTYTIRJOQO-RFZPGFLSSA-N -1 3 198.226 0.549 10 0 ACAEHM N[C@H](c1n[nH]nc1C(=O)[O-])C1CCC1 685953429 537840270 /nfs/dbraw/zinc/84/02/70/537840270.db2.gz JYLKPZYAAAODLC-YFKPBYRVSA-N -1 3 196.210 0.303 10 0 ACAEHM CCOCCc1[n-]nnc1C(=O)OC 685953503 537840299 /nfs/dbraw/zinc/84/02/99/537840299.db2.gz KYUPTPYVOORMAU-UHFFFAOYSA-N -1 3 199.210 0.170 10 0 ACAEHM CCOCCc1nn[n-]c1C(=O)OC 685953503 537840303 /nfs/dbraw/zinc/84/03/03/537840303.db2.gz KYUPTPYVOORMAU-UHFFFAOYSA-N -1 3 199.210 0.170 10 0 ACAEHM CCOCCc1n[n-]nc1C(=O)OC 685953503 537840310 /nfs/dbraw/zinc/84/03/10/537840310.db2.gz KYUPTPYVOORMAU-UHFFFAOYSA-N -1 3 199.210 0.170 10 0 ACAEHM N[C@@H](c1n[nH]nc1C(=O)[O-])C1CCC1 685953428 537840733 /nfs/dbraw/zinc/84/07/33/537840733.db2.gz JYLKPZYAAAODLC-RXMQYKEDSA-N -1 3 196.210 0.303 10 0 ACAEHM CC[C@H](C)[C@@H](N)c1n[nH]nc1C(=O)[O-] 685953899 537840835 /nfs/dbraw/zinc/84/08/35/537840835.db2.gz JHZNTTYTIRJOQO-CRCLSJGQSA-N -1 3 198.226 0.549 10 0 ACAEHM CC(C)[C@H](N)c1n[nH]nc1C(=O)[O-] 685953327 537840902 /nfs/dbraw/zinc/84/09/02/537840902.db2.gz GRQPMGPBJTUIRW-BYPYZUCNSA-N -1 3 184.199 0.159 10 0 ACAEHM CC(C)[C@@H](N)c1n[nH]nc1C(=O)[O-] 685953334 537841666 /nfs/dbraw/zinc/84/16/66/537841666.db2.gz GRQPMGPBJTUIRW-SCSAIBSYSA-N -1 3 184.199 0.159 10 0 ACAEHM CC[C@H](C)[C@H](N)c1n[nH]nc1C(=O)[O-] 685953909 537842031 /nfs/dbraw/zinc/84/20/31/537842031.db2.gz JHZNTTYTIRJOQO-WHFBIAKZSA-N -1 3 198.226 0.549 10 0 ACAEHM CCOC(=O)c1nn[n-]c1C1COC1 685953886 537842131 /nfs/dbraw/zinc/84/21/31/537842131.db2.gz OJENSPJZSDNJBY-UHFFFAOYSA-N -1 3 197.194 0.095 10 0 ACAEHM CCOC(=O)c1[n-]nnc1C1COC1 685953886 537842135 /nfs/dbraw/zinc/84/21/35/537842135.db2.gz OJENSPJZSDNJBY-UHFFFAOYSA-N -1 3 197.194 0.095 10 0 ACAEHM CCOC(=O)c1n[n-]nc1C1COC1 685953886 537842141 /nfs/dbraw/zinc/84/21/41/537842141.db2.gz OJENSPJZSDNJBY-UHFFFAOYSA-N -1 3 197.194 0.095 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1ccoc1 685953579 537842330 /nfs/dbraw/zinc/84/23/30/537842330.db2.gz MJRYYGKOFGFHRE-UHFFFAOYSA-N -1 3 193.162 0.851 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1ccoc1 685953579 537842334 /nfs/dbraw/zinc/84/23/34/537842334.db2.gz MJRYYGKOFGFHRE-UHFFFAOYSA-N -1 3 193.162 0.851 10 0 ACAEHM COC(=O)c1n[n-]nc1-c1ccoc1 685953579 537842344 /nfs/dbraw/zinc/84/23/44/537842344.db2.gz MJRYYGKOFGFHRE-UHFFFAOYSA-N -1 3 193.162 0.851 10 0 ACAEHM COC[C@@H](C)c1[n-]nnc1C(=O)OC 685954069 537843980 /nfs/dbraw/zinc/84/39/80/537843980.db2.gz QFWWMVXPNWVUKP-RXMQYKEDSA-N -1 3 199.210 0.341 10 0 ACAEHM COC[C@@H](C)c1nn[n-]c1C(=O)OC 685954069 537843985 /nfs/dbraw/zinc/84/39/85/537843985.db2.gz QFWWMVXPNWVUKP-RXMQYKEDSA-N -1 3 199.210 0.341 10 0 ACAEHM COC[C@@H](C)c1n[n-]nc1C(=O)OC 685954069 537843993 /nfs/dbraw/zinc/84/39/93/537843993.db2.gz QFWWMVXPNWVUKP-RXMQYKEDSA-N -1 3 199.210 0.341 10 0 ACAEHM CCCC[C@@H](N)c1n[nH]nc1C(=O)[O-] 685953937 537844019 /nfs/dbraw/zinc/84/40/19/537844019.db2.gz JUHAHQRZSCVRTR-RXMQYKEDSA-N -1 3 198.226 0.693 10 0 ACAEHM COC[C@H](C)c1[n-]nnc1C(=O)OC 685954073 537844689 /nfs/dbraw/zinc/84/46/89/537844689.db2.gz QFWWMVXPNWVUKP-YFKPBYRVSA-N -1 3 199.210 0.341 10 0 ACAEHM COC[C@H](C)c1nn[n-]c1C(=O)OC 685954073 537844696 /nfs/dbraw/zinc/84/46/96/537844696.db2.gz QFWWMVXPNWVUKP-YFKPBYRVSA-N -1 3 199.210 0.341 10 0 ACAEHM COC[C@H](C)c1n[n-]nc1C(=O)OC 685954073 537844705 /nfs/dbraw/zinc/84/47/05/537844705.db2.gz QFWWMVXPNWVUKP-YFKPBYRVSA-N -1 3 199.210 0.341 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@@H]1CC12CC2 685954513 537849500 /nfs/dbraw/zinc/84/95/00/537849500.db2.gz TUXSRKMWOOIXKF-YFKPBYRVSA-N -1 3 193.206 0.859 10 0 ACAEHM CCCC[C@H](N)c1n[nH]nc1C(=O)[O-] 685953965 537846398 /nfs/dbraw/zinc/84/63/98/537846398.db2.gz JUHAHQRZSCVRTR-YFKPBYRVSA-N -1 3 198.226 0.693 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@H]1CC12CC2 685954509 537846991 /nfs/dbraw/zinc/84/69/91/537846991.db2.gz TUXSRKMWOOIXKF-RXMQYKEDSA-N -1 3 193.206 0.859 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@H]1CC12CC2 685954509 537846998 /nfs/dbraw/zinc/84/69/98/537846998.db2.gz TUXSRKMWOOIXKF-RXMQYKEDSA-N -1 3 193.206 0.859 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@H]1CC12CC2 685954509 537847005 /nfs/dbraw/zinc/84/70/05/537847005.db2.gz TUXSRKMWOOIXKF-RXMQYKEDSA-N -1 3 193.206 0.859 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@H]1C[C@H]1C 685954475 537847182 /nfs/dbraw/zinc/84/71/82/537847182.db2.gz SKDAETONFLGSPA-UHNVWZDZSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@H]1C[C@H]1C 685954475 537847193 /nfs/dbraw/zinc/84/71/93/537847193.db2.gz SKDAETONFLGSPA-UHNVWZDZSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@H]1C[C@H]1C 685954475 537847205 /nfs/dbraw/zinc/84/72/05/537847205.db2.gz SKDAETONFLGSPA-UHNVWZDZSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@@H]1C[C@@H]1C 685954449 537847231 /nfs/dbraw/zinc/84/72/31/537847231.db2.gz SKDAETONFLGSPA-CRCLSJGQSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@@H]1C[C@@H]1C 685954449 537847234 /nfs/dbraw/zinc/84/72/34/537847234.db2.gz SKDAETONFLGSPA-CRCLSJGQSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@@H]1C[C@@H]1C 685954449 537847241 /nfs/dbraw/zinc/84/72/41/537847241.db2.gz SKDAETONFLGSPA-CRCLSJGQSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@@H]1C[C@H]1C 685954474 537848801 /nfs/dbraw/zinc/84/88/01/537848801.db2.gz SKDAETONFLGSPA-RFZPGFLSSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@@H]1C[C@H]1C 685954474 537848808 /nfs/dbraw/zinc/84/88/08/537848808.db2.gz SKDAETONFLGSPA-RFZPGFLSSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@@H]1C[C@H]1C 685954474 537848817 /nfs/dbraw/zinc/84/88/17/537848817.db2.gz SKDAETONFLGSPA-RFZPGFLSSA-N -1 3 181.195 0.715 10 0 ACAEHM CCCCc1[n-]nnc1C(=O)OC 685954479 537849152 /nfs/dbraw/zinc/84/91/52/537849152.db2.gz SMCAVAUFZMGXSA-UHFFFAOYSA-N -1 3 183.211 0.934 10 0 ACAEHM CCCCc1nn[n-]c1C(=O)OC 685954479 537849155 /nfs/dbraw/zinc/84/91/55/537849155.db2.gz SMCAVAUFZMGXSA-UHFFFAOYSA-N -1 3 183.211 0.934 10 0 ACAEHM CCCCc1n[n-]nc1C(=O)OC 685954479 537849160 /nfs/dbraw/zinc/84/91/60/537849160.db2.gz SMCAVAUFZMGXSA-UHFFFAOYSA-N -1 3 183.211 0.934 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@@H]1CC12CC2 685954513 537849489 /nfs/dbraw/zinc/84/94/89/537849489.db2.gz TUXSRKMWOOIXKF-YFKPBYRVSA-N -1 3 193.206 0.859 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@@H]1CC12CC2 685954513 537849493 /nfs/dbraw/zinc/84/94/93/537849493.db2.gz TUXSRKMWOOIXKF-YFKPBYRVSA-N -1 3 193.206 0.859 10 0 ACAEHM COC(=O)c1nn[n-]c1[C@H]1C[C@@H]1C 685954477 537849614 /nfs/dbraw/zinc/84/96/14/537849614.db2.gz SKDAETONFLGSPA-WHFBIAKZSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1[n-]nnc1[C@H]1C[C@@H]1C 685954477 537849620 /nfs/dbraw/zinc/84/96/20/537849620.db2.gz SKDAETONFLGSPA-WHFBIAKZSA-N -1 3 181.195 0.715 10 0 ACAEHM COC(=O)c1n[n-]nc1[C@H]1C[C@@H]1C 685954477 537849629 /nfs/dbraw/zinc/84/96/29/537849629.db2.gz SKDAETONFLGSPA-WHFBIAKZSA-N -1 3 181.195 0.715 10 0 ACAEHM Cc1cc2ncc(N)n2cc1C(=O)[O-] 685959970 537863247 /nfs/dbraw/zinc/86/32/47/537863247.db2.gz WVCTUYITOACSBD-UHFFFAOYSA-N -1 3 191.190 0.923 10 0 ACAEHM CCCc1nccn1C[C@H](N)C(=O)[O-] 78703013 537875138 /nfs/dbraw/zinc/87/51/38/537875138.db2.gz MHTHAWKRJFYICD-ZETCQYMHSA-N -1 3 197.238 0.248 10 0 ACAEHM CN1CCC(Cl)(C(=O)[O-])CC1 79506971 537876885 /nfs/dbraw/zinc/87/68/85/537876885.db2.gz GKCWRGQRMSVAFU-UHFFFAOYSA-N -1 3 177.631 0.774 10 0 ACAEHM CCCc1nccn1C[C@@H](N)C(=O)[O-] 78703017 537877033 /nfs/dbraw/zinc/87/70/33/537877033.db2.gz MHTHAWKRJFYICD-SSDOTTSWSA-N -1 3 197.238 0.248 10 0 ACAEHM CCc1nccn1[C@@H](C)[C@H](N)C(=O)[O-] 710719893 537879075 /nfs/dbraw/zinc/87/90/75/537879075.db2.gz RMDKKMKNUMPZSL-XPUUQOCRSA-N -1 3 197.238 0.418 10 0 ACAEHM CCc1nc(C)cn1C[C@@H](N)C(=O)[O-] 714439965 537879963 /nfs/dbraw/zinc/87/99/63/537879963.db2.gz DIIOWKMGKNKMKO-SSDOTTSWSA-N -1 3 197.238 0.166 10 0 ACAEHM CCc1nccn1[C@@H](C)[C@@H](N)C(=O)[O-] 710719891 537880064 /nfs/dbraw/zinc/88/00/64/537880064.db2.gz RMDKKMKNUMPZSL-POYBYMJQSA-N -1 3 197.238 0.418 10 0 ACAEHM CCc1nc(C)cn1C[C@H](N)C(=O)[O-] 714439969 537880923 /nfs/dbraw/zinc/88/09/23/537880923.db2.gz DIIOWKMGKNKMKO-ZETCQYMHSA-N -1 3 197.238 0.166 10 0 ACAEHM CCc1nccn1[C@H](C)[C@H](N)C(=O)[O-] 710719892 537881726 /nfs/dbraw/zinc/88/17/26/537881726.db2.gz RMDKKMKNUMPZSL-SVRRBLITSA-N -1 3 197.238 0.418 10 0 ACAEHM CCc1nccn1[C@H](C)[C@@H](N)C(=O)[O-] 710719890 537882496 /nfs/dbraw/zinc/88/24/96/537882496.db2.gz RMDKKMKNUMPZSL-HTRCEHHLSA-N -1 3 197.238 0.418 10 0 ACAEHM Cc1cn([C@H](C)[C@H](N)C(=O)[O-])c(C)n1 715107894 537884820 /nfs/dbraw/zinc/88/48/20/537884820.db2.gz MXUCKLHCOYWZAF-SVRRBLITSA-N -1 3 197.238 0.473 10 0 ACAEHM Cc1cn([C@@H](C)[C@@H](N)C(=O)[O-])c(C)n1 715107892 537884972 /nfs/dbraw/zinc/88/49/72/537884972.db2.gz MXUCKLHCOYWZAF-POYBYMJQSA-N -1 3 197.238 0.473 10 0 ACAEHM Cc1cn([C@@H](C)[C@H](N)C(=O)[O-])c(C)n1 715107896 537885205 /nfs/dbraw/zinc/88/52/05/537885205.db2.gz MXUCKLHCOYWZAF-XPUUQOCRSA-N -1 3 197.238 0.473 10 0 ACAEHM Cc1cn([C@H](C)[C@@H](N)C(=O)[O-])c(C)n1 715107890 537885972 /nfs/dbraw/zinc/88/59/72/537885972.db2.gz MXUCKLHCOYWZAF-HTRCEHHLSA-N -1 3 197.238 0.473 10 0 ACAEHM CCc1nc2c(c(=O)[n-]1)CCCN2 82663997 537886756 /nfs/dbraw/zinc/88/67/56/537886756.db2.gz JWAQYOYHHRWHHW-UHFFFAOYSA-N -1 3 179.223 0.690 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2ccoc21 725242601 537891687 /nfs/dbraw/zinc/89/16/87/537891687.db2.gz KEJSUEPUQRBLON-SSDOTTSWSA-N -1 3 181.191 0.941 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2ccoc21 725242602 537892217 /nfs/dbraw/zinc/89/22/17/537892217.db2.gz KEJSUEPUQRBLON-ZETCQYMHSA-N -1 3 181.191 0.941 10 0 ACAEHM O=C([O-])[C@@]1(Cl)CN2CCC1CC2 725255422 537917864 /nfs/dbraw/zinc/91/78/64/537917864.db2.gz QZQZZNDRHFJDLS-MRVPVSSYSA-N -1 3 189.642 0.774 10 0 ACAEHM O=C([O-])[C@]1(Cl)CN2CCC1CC2 725255423 537921117 /nfs/dbraw/zinc/92/11/17/537921117.db2.gz QZQZZNDRHFJDLS-QMMMGPOBSA-N -1 3 189.642 0.774 10 0 ACAEHM Cn1nccc1C([O-])=Cc1ncno1 725256997 537920890 /nfs/dbraw/zinc/92/08/90/537920890.db2.gz FHHKVWHZBNZBCY-UHFFFAOYSA-N -1 3 192.178 0.229 10 0 ACAEHM Cc1ccnn1[C@@H](C)[C@H](N)C(=O)[O-] 725255874 537920965 /nfs/dbraw/zinc/92/09/65/537920965.db2.gz FOVTZVXUGGBPAZ-BQBZGAKWSA-N -1 3 183.211 0.164 10 0 ACAEHM Cc1ccnn1[C@H](C)[C@H](N)C(=O)[O-] 725255879 537921456 /nfs/dbraw/zinc/92/14/56/537921456.db2.gz FOVTZVXUGGBPAZ-RQJHMYQMSA-N -1 3 183.211 0.164 10 0 ACAEHM Cn1nccc1-c1cc(=O)[n-]c(N)n1 725257633 537921587 /nfs/dbraw/zinc/92/15/87/537921587.db2.gz UEABDGMNFZMOSN-UHFFFAOYSA-N -1 3 191.194 0.165 10 0 ACAEHM COC(=O)C1=C([O-])C2(CCCC2)OC1 725257644 537921916 /nfs/dbraw/zinc/92/19/16/537921916.db2.gz ULQOLFVLQZKVEF-ZETCQYMHSA-N -1 3 198.218 0.688 10 0 ACAEHM COC(=O)C1=C([O-])C2(CCCC2)OC1 725257643 537922215 /nfs/dbraw/zinc/92/22/15/537922215.db2.gz ULQOLFVLQZKVEF-SSDOTTSWSA-N -1 3 198.218 0.688 10 0 ACAEHM Cc1ccnn1[C@H](C)[C@@H](N)C(=O)[O-] 725255878 537922474 /nfs/dbraw/zinc/92/24/74/537922474.db2.gz FOVTZVXUGGBPAZ-RNFRBKRXSA-N -1 3 183.211 0.164 10 0 ACAEHM Cc1ccnn1[C@@H](C)[C@@H](N)C(=O)[O-] 725255875 537922785 /nfs/dbraw/zinc/92/27/85/537922785.db2.gz FOVTZVXUGGBPAZ-NKWVEPMBSA-N -1 3 183.211 0.164 10 0 ACAEHM CN(C)CCc1nccc(C(=O)[O-])n1 107138381 537958926 /nfs/dbraw/zinc/95/89/26/537958926.db2.gz UKVQZIVLVRVXRS-UHFFFAOYSA-N -1 3 195.222 0.279 10 0 ACAEHM O=C([O-])CC1(O)CCN(C2CC2)CC1 107239308 537958968 /nfs/dbraw/zinc/95/89/68/537958968.db2.gz QNOVYSFTDKMMGW-UHFFFAOYSA-N -1 3 199.250 0.450 10 0 ACAEHM CC(C)c1cnn(C[C@H](N)C(=O)[O-])c1 108307896 537963508 /nfs/dbraw/zinc/96/35/08/537963508.db2.gz OERSIJUOTWPMQF-QMMMGPOBSA-N -1 3 197.238 0.418 10 0 ACAEHM CC(C)c1cnn(C[C@@H](N)C(=O)[O-])c1 108307897 537964056 /nfs/dbraw/zinc/96/40/56/537964056.db2.gz OERSIJUOTWPMQF-MRVPVSSYSA-N -1 3 197.238 0.418 10 0 ACAEHM Ic1cn[n-]n1 112969106 537965900 /nfs/dbraw/zinc/96/59/00/537965900.db2.gz RWPISZUNOCYFHY-UHFFFAOYSA-N -1 3 194.963 0.409 10 0 ACAEHM CCOC(=O)c1nn[n-]c1C1CC1 116108141 537972169 /nfs/dbraw/zinc/97/21/69/537972169.db2.gz LGVVJTKMPFONKW-UHFFFAOYSA-N -1 3 181.195 0.859 10 0 ACAEHM CCOC(=O)c1[n-]nnc1C1CC1 116108141 537972177 /nfs/dbraw/zinc/97/21/77/537972177.db2.gz LGVVJTKMPFONKW-UHFFFAOYSA-N -1 3 181.195 0.859 10 0 ACAEHM CCOC(=O)c1n[n-]nc1C1CC1 116108141 537972188 /nfs/dbraw/zinc/97/21/88/537972188.db2.gz LGVVJTKMPFONKW-UHFFFAOYSA-N -1 3 181.195 0.859 10 0 ACAEHM Nc1nc2cc(CC(=O)[O-])ccc2[nH]1 138080653 537990775 /nfs/dbraw/zinc/99/07/75/537990775.db2.gz JIIGGPRYELSSIA-UHFFFAOYSA-N -1 3 191.190 0.772 10 0 ACAEHM Nc1nc2ccc(CC(=O)[O-])cc2[nH]1 138080653 537990780 /nfs/dbraw/zinc/99/07/80/537990780.db2.gz JIIGGPRYELSSIA-UHFFFAOYSA-N -1 3 191.190 0.772 10 0 ACAEHM O=[S@@]([O-])c1ccoc1 162851500 538079120 /nfs/dbraw/zinc/07/91/20/538079120.db2.gz NHHYNCKTTVXUMU-UHFFFAOYSA-N -1 3 132.140 0.860 10 0 ACAEHM COC(=O)c1nn[n-]c1C(C)C 167409393 538168717 /nfs/dbraw/zinc/16/87/17/538168717.db2.gz QNHCTRLTQNHRFJ-UHFFFAOYSA-N -1 3 169.184 0.715 10 0 ACAEHM COC(=O)c1[n-]nnc1C(C)C 167409393 538168724 /nfs/dbraw/zinc/16/87/24/538168724.db2.gz QNHCTRLTQNHRFJ-UHFFFAOYSA-N -1 3 169.184 0.715 10 0 ACAEHM COC(=O)c1n[n-]nc1C(C)C 167409393 538168729 /nfs/dbraw/zinc/16/87/29/538168729.db2.gz QNHCTRLTQNHRFJ-UHFFFAOYSA-N -1 3 169.184 0.715 10 0 ACAEHM C[N-]S(=O)(=O)c1ccc(C)o1 167358388 538169580 /nfs/dbraw/zinc/16/95/80/538169580.db2.gz ZHSWZAHTZBKKTH-UHFFFAOYSA-N -1 3 175.209 0.496 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1ccco1 169481559 538180496 /nfs/dbraw/zinc/18/04/96/538180496.db2.gz RICZFSWSOXMFRO-UHFFFAOYSA-N -1 3 193.162 0.851 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1ccco1 169481559 538180500 /nfs/dbraw/zinc/18/05/00/538180500.db2.gz RICZFSWSOXMFRO-UHFFFAOYSA-N -1 3 193.162 0.851 10 0 ACAEHM COC(=O)Cc1cccc(C=O)c1[O-] 212083863 538188487 /nfs/dbraw/zinc/18/84/87/538188487.db2.gz IFPZHLIKWIVBAW-UHFFFAOYSA-N -1 3 194.186 0.920 10 0 ACAEHM CCCc1[n-]nnc1C(=O)OCC 231837352 538220146 /nfs/dbraw/zinc/22/01/46/538220146.db2.gz XYUWAIUDKMZKNF-UHFFFAOYSA-N -1 3 183.211 0.934 10 0 ACAEHM CCCc1nn[n-]c1C(=O)OCC 231837352 538220151 /nfs/dbraw/zinc/22/01/51/538220151.db2.gz XYUWAIUDKMZKNF-UHFFFAOYSA-N -1 3 183.211 0.934 10 0 ACAEHM CCCc1n[n-]nc1C(=O)OCC 231837352 538220155 /nfs/dbraw/zinc/22/01/55/538220155.db2.gz XYUWAIUDKMZKNF-UHFFFAOYSA-N -1 3 183.211 0.934 10 0 ACAEHM CCCc1[n-]nnc1C(=O)OC 231879725 538225922 /nfs/dbraw/zinc/22/59/22/538225922.db2.gz XCKXMGYMAACEBR-UHFFFAOYSA-N -1 3 169.184 0.544 10 0 ACAEHM CCCc1nn[n-]c1C(=O)OC 231879725 538225934 /nfs/dbraw/zinc/22/59/34/538225934.db2.gz XCKXMGYMAACEBR-UHFFFAOYSA-N -1 3 169.184 0.544 10 0 ACAEHM CCCc1n[n-]nc1C(=O)OC 231879725 538225944 /nfs/dbraw/zinc/22/59/44/538225944.db2.gz XCKXMGYMAACEBR-UHFFFAOYSA-N -1 3 169.184 0.544 10 0 ACAEHM COC(=O)c1nn[n-]c1CC(C)C 259685484 538290955 /nfs/dbraw/zinc/29/09/55/538290955.db2.gz SQJLUBDYQUQGDW-UHFFFAOYSA-N -1 3 183.211 0.790 10 0 ACAEHM COC(=O)c1[n-]nnc1CC(C)C 259685484 538290958 /nfs/dbraw/zinc/29/09/58/538290958.db2.gz SQJLUBDYQUQGDW-UHFFFAOYSA-N -1 3 183.211 0.790 10 0 ACAEHM COC(=O)c1n[n-]nc1CC(C)C 259685484 538290959 /nfs/dbraw/zinc/29/09/59/538290959.db2.gz SQJLUBDYQUQGDW-UHFFFAOYSA-N -1 3 183.211 0.790 10 0 ACAEHM CCOC(=O)c1[n-]nnc1CN(C)C 260006597 538293696 /nfs/dbraw/zinc/29/36/96/538293696.db2.gz DBMONTUGDVQZHI-UHFFFAOYSA-N -1 3 198.226 0.043 10 0 ACAEHM CCOC(=O)c1nn[n-]c1CN(C)C 260006597 538293704 /nfs/dbraw/zinc/29/37/04/538293704.db2.gz DBMONTUGDVQZHI-UHFFFAOYSA-N -1 3 198.226 0.043 10 0 ACAEHM CCNCc1[n-]nnc1C(=O)OCC 260267057 538294023 /nfs/dbraw/zinc/29/40/23/538294023.db2.gz UOLYNMWBOSYAKI-UHFFFAOYSA-N -1 3 198.226 0.091 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@H](CN2CCC2)O1 306403008 538304029 /nfs/dbraw/zinc/30/40/29/538304029.db2.gz REHGQUMRPNVZSO-SFYZADRCSA-N -1 3 185.223 0.324 10 0 ACAEHM N[C@H](Cn1cc(C2CC2)cn1)C(=O)[O-] 402060171 538441479 /nfs/dbraw/zinc/44/14/79/538441479.db2.gz DYCGXRPJJWIWSU-MRVPVSSYSA-N -1 3 195.222 0.172 10 0 ACAEHM CCCc1cnn(C[C@H](N)C(=O)[O-])c1 402022705 538441515 /nfs/dbraw/zinc/44/15/15/538441515.db2.gz SLIHFWYGXMFODW-QMMMGPOBSA-N -1 3 197.238 0.248 10 0 ACAEHM CCCc1cnn(C[C@@H](N)C(=O)[O-])c1 402022704 538441524 /nfs/dbraw/zinc/44/15/24/538441524.db2.gz SLIHFWYGXMFODW-MRVPVSSYSA-N -1 3 197.238 0.248 10 0 ACAEHM N[C@@H](Cn1cc(C2CC2)cn1)C(=O)[O-] 402060174 538441591 /nfs/dbraw/zinc/44/15/91/538441591.db2.gz DYCGXRPJJWIWSU-QMMMGPOBSA-N -1 3 195.222 0.172 10 0 ACAEHM CCc1ccoc1S(=O)(=O)[N-]C 675053527 538447922 /nfs/dbraw/zinc/44/79/22/538447922.db2.gz IBCYDIYLAIONEX-UHFFFAOYSA-N -1 3 189.236 0.750 10 0 ACAEHM C[N-]S(=O)(=O)c1occc1C 675054001 538448057 /nfs/dbraw/zinc/44/80/57/538448057.db2.gz MJXUKGLSUXDIJJ-UHFFFAOYSA-N -1 3 175.209 0.496 10 0 ACAEHM CC[N-]S(=O)(=O)c1occc1C 675055310 538448885 /nfs/dbraw/zinc/44/88/85/538448885.db2.gz ZOFURPLODOJDTL-UHFFFAOYSA-N -1 3 189.236 0.886 10 0 ACAEHM CN(C)C1(CS(=O)[O-])CC1 675062681 538450508 /nfs/dbraw/zinc/45/05/08/538450508.db2.gz KNSZYAWMFRYBHR-UHFFFAOYSA-N -1 3 163.242 0.302 10 0 ACAEHM CCC[C@@H]1C[C@H]1NC(=O)c1c[n-]nn1 231691448 541321328 /nfs/dbraw/zinc/32/13/28/541321328.db2.gz RZRABMIKLAEEDE-RNFRBKRXSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@@H]1C[C@H]1NC(=O)c1cnn[n-]1 231691448 541321331 /nfs/dbraw/zinc/32/13/31/541321331.db2.gz RZRABMIKLAEEDE-RNFRBKRXSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@@H]1C[C@H]1NC(=O)c1cn[n-]n1 231691448 541321332 /nfs/dbraw/zinc/32/13/32/541321332.db2.gz RZRABMIKLAEEDE-RNFRBKRXSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@@H]1C[C@@H]1NC(=O)c1c[n-]nn1 231691441 541321411 /nfs/dbraw/zinc/32/14/11/541321411.db2.gz RZRABMIKLAEEDE-RQJHMYQMSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@@H]1C[C@@H]1NC(=O)c1cnn[n-]1 231691441 541321414 /nfs/dbraw/zinc/32/14/14/541321414.db2.gz RZRABMIKLAEEDE-RQJHMYQMSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@@H]1C[C@@H]1NC(=O)c1cn[n-]n1 231691441 541321417 /nfs/dbraw/zinc/32/14/17/541321417.db2.gz RZRABMIKLAEEDE-RQJHMYQMSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@H]1C[C@@H]1NC(=O)c1c[n-]nn1 231691444 541321745 /nfs/dbraw/zinc/32/17/45/541321745.db2.gz RZRABMIKLAEEDE-BQBZGAKWSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@H]1C[C@@H]1NC(=O)c1cnn[n-]1 231691444 541321749 /nfs/dbraw/zinc/32/17/49/541321749.db2.gz RZRABMIKLAEEDE-BQBZGAKWSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@H]1C[C@@H]1NC(=O)c1cn[n-]n1 231691444 541321755 /nfs/dbraw/zinc/32/17/55/541321755.db2.gz RZRABMIKLAEEDE-BQBZGAKWSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@H]1C[C@H]1NC(=O)c1c[n-]nn1 231691453 541321991 /nfs/dbraw/zinc/32/19/91/541321991.db2.gz RZRABMIKLAEEDE-NKWVEPMBSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@H]1C[C@H]1NC(=O)c1cnn[n-]1 231691453 541321993 /nfs/dbraw/zinc/32/19/93/541321993.db2.gz RZRABMIKLAEEDE-NKWVEPMBSA-N -1 3 194.238 0.723 10 0 ACAEHM CCC[C@H]1C[C@H]1NC(=O)c1cn[n-]n1 231691453 541321995 /nfs/dbraw/zinc/32/19/95/541321995.db2.gz RZRABMIKLAEEDE-NKWVEPMBSA-N -1 3 194.238 0.723 10 0 ACAEHM COc1ccc(C(=O)[O-])c(F)c1CN 669380315 541349452 /nfs/dbraw/zinc/34/94/52/541349452.db2.gz LCVVCJPOXUIBFC-UHFFFAOYSA-N -1 3 199.181 0.991 10 0 ACAEHM CN[C@H](C)c1ocnc1C(=O)[O-] 675060955 541352220 /nfs/dbraw/zinc/35/22/20/541352220.db2.gz SMPGENVFKMTVIT-SCSAIBSYSA-N -1 3 170.168 0.653 10 0 ACAEHM Cc1ccc(N)cc1-c1nnn[n-]1 95212793 756984267 /nfs/dbraw/zinc/98/42/67/756984267.db2.gz CMKPEBNANGVWDN-UHFFFAOYSA-N -1 3 175.195 0.757 10 0 ACAEHM Cc1ccc(N)cc1-c1nn[n-]n1 95212793 756984287 /nfs/dbraw/zinc/98/42/87/756984287.db2.gz CMKPEBNANGVWDN-UHFFFAOYSA-N -1 3 175.195 0.757 10 0 ACAEHM Cc1nc(NC(=O)C2CC2)cc(=O)[n-]1 170584009 757020807 /nfs/dbraw/zinc/02/08/07/757020807.db2.gz NTFNAMAPJIFLPX-UHFFFAOYSA-N -1 3 193.206 0.427 10 0 ACAEHM CO[N-]C(=O)Cc1ccncc1C 306395277 757064560 /nfs/dbraw/zinc/06/45/60/757064560.db2.gz GOLKLVANQMQUMD-UHFFFAOYSA-N -1 3 180.207 0.610 10 0 ACAEHM [O-]c1csc(NCC2CC2)n1 140597486 571953847 /nfs/dbraw/zinc/95/38/47/571953847.db2.gz CODXKEBITPJCJM-UHFFFAOYSA-N -1 3 170.237 0.615 10 0 ACAEHM CCCOCc1nc(CN)cc(=O)[n-]1 70628595 571704919 /nfs/dbraw/zinc/70/49/19/571704919.db2.gz WYOBIAZPNZSZFK-UHFFFAOYSA-N -1 3 197.238 0.155 10 0 ACAEHM Cc1ncc([C@@H](N)C(=O)[O-])n1C(C)C 214024104 571704948 /nfs/dbraw/zinc/70/49/48/571704948.db2.gz BIDYXDADNGLLTF-MRVPVSSYSA-N -1 3 197.238 0.857 10 0 ACAEHM [O-]c1cccnc1CN1CCC1 307004706 757085126 /nfs/dbraw/zinc/08/51/26/757085126.db2.gz DVMIDCYZVZWBJI-UHFFFAOYSA-N -1 3 164.208 0.993 10 0 ACAEHM Cn1ncnc1[N-]C(=O)C(F)(F)F 307311848 757088985 /nfs/dbraw/zinc/08/89/85/757088985.db2.gz GBPFMSLEUXRFKF-UHFFFAOYSA-N -1 3 194.116 0.316 10 0 ACAEHM Cc1ncc(C(=O)[O-])n1CCN(C)C 77602413 571828366 /nfs/dbraw/zinc/82/83/66/571828366.db2.gz PVRBEIQNUMMCIC-UHFFFAOYSA-N -1 3 197.238 0.451 10 0 ACAEHM [O-][n+]1cnc2nc[n-]c(Cl)c1-2 687728343 571903595 /nfs/dbraw/zinc/90/35/95/571903595.db2.gz DDOKQIFZWXGDBW-UHFFFAOYSA-N -1 3 170.559 0.245 10 0 ACAEHM [O-][n+]1cnc2[n-]cnc(Cl)c1-2 687728343 571903597 /nfs/dbraw/zinc/90/35/97/571903597.db2.gz DDOKQIFZWXGDBW-UHFFFAOYSA-N -1 3 170.559 0.245 10 0 ACAEHM [O-][n+]1c[n-]c2ncnc(Cl)c21 687728343 571903598 /nfs/dbraw/zinc/90/35/98/571903598.db2.gz DDOKQIFZWXGDBW-UHFFFAOYSA-N -1 3 170.559 0.245 10 0 ACAEHM Cc1nn2cnnc2[n-]c1=S 39208582 571909665 /nfs/dbraw/zinc/90/96/65/571909665.db2.gz FZNFAFFQRKRXCH-UHFFFAOYSA-N -1 3 167.197 0.116 10 0 ACAEHM CC(C)C[C@H](C)[C@@H](O)[C@H](N)C(=O)[O-] 300824060 571965841 /nfs/dbraw/zinc/96/58/41/571965841.db2.gz BHBWGGVGIHRSCG-BIIVOSGPSA-N -1 3 189.255 0.441 10 0 ACAEHM Cn1c(=S)[nH]c2c[n-]c(=O)nc21 139764365 571973840 /nfs/dbraw/zinc/97/38/40/571973840.db2.gz WVWGRUZOGDWOGM-UHFFFAOYSA-N -1 3 182.208 0.319 10 0 ACAEHM C[C@@H](NC[C@H](N)C(=O)[O-])c1ccco1 81122510 571979033 /nfs/dbraw/zinc/97/90/33/571979033.db2.gz ZVICKCWLJKMZGA-RQJHMYQMSA-N -1 3 198.222 0.342 10 0 ACAEHM CO[C@H](C(C)C)[C@H](N)C(=O)[O-] 13353599 571979992 /nfs/dbraw/zinc/97/99/92/571979992.db2.gz RQIFEKQYPCBUNV-NTSWFWBYSA-N -1 3 161.201 0.069 10 0 ACAEHM C[C@H](O)CNCc1occc1C(=O)[O-] 235543749 571979998 /nfs/dbraw/zinc/97/99/98/571979998.db2.gz PYUCOHLNALYRGK-LURJTMIESA-N -1 3 199.206 0.448 10 0 ACAEHM COCC1(CC(=O)[N-]OC)CC1 401231422 757149163 /nfs/dbraw/zinc/14/91/63/757149163.db2.gz BUUALDKTMUUZFI-UHFFFAOYSA-N -1 3 173.212 0.481 10 0 ACAEHM C[C@@H]1Oc2cccc([O-])c2C(=O)[C@H]1O 13459755 571982588 /nfs/dbraw/zinc/98/25/88/571982588.db2.gz COBAEYCUCRUGRP-CDUCUWFYSA-N -1 3 194.186 0.717 10 0 ACAEHM C[C@H](O)C(=O)c1cccc([O-])c1 13534414 571985663 /nfs/dbraw/zinc/98/56/63/571985663.db2.gz OCDGHCYKECUJCW-LURJTMIESA-N -1 3 166.176 0.956 10 0 ACAEHM CCOc1nc(=O)nc([S-])s1 196165054 571986974 /nfs/dbraw/zinc/98/69/74/571986974.db2.gz YXJBHYGXZACALG-UHFFFAOYSA-N -1 3 190.249 0.960 10 0 ACAEHM CCOc1nc(=O)[n-]c(=S)s1 196165054 571986976 /nfs/dbraw/zinc/98/69/76/571986976.db2.gz YXJBHYGXZACALG-UHFFFAOYSA-N -1 3 190.249 0.960 10 0 ACAEHM CCOc1nc([O-])nc(=S)s1 196165054 571986979 /nfs/dbraw/zinc/98/69/79/571986979.db2.gz YXJBHYGXZACALG-UHFFFAOYSA-N -1 3 190.249 0.960 10 0 ACAEHM C[C@H]([NH3+])CCCP(=O)([O-])[O-] 13827735 571992980 /nfs/dbraw/zinc/99/29/80/571992980.db2.gz RCUUZWBKMBNAIA-YFKPBYRVSA-N -1 3 167.145 0.292 10 0 ACAEHM O=C1[N-]C(=O)[C@]2(CCC[C@H]2F)N1 206976999 571993030 /nfs/dbraw/zinc/99/30/30/571993030.db2.gz BXJUDABRYKMTEP-CLZZGJSISA-N -1 3 172.159 0.087 10 0 ACAEHM CC[C@@H]1CC(=O)C=C1[O-] 140095520 571993300 /nfs/dbraw/zinc/99/33/00/571993300.db2.gz GXLHXLFBLQXKMP-RXMQYKEDSA-N -1 3 126.155 0.945 10 0 ACAEHM Cc1nonc1-c1ncc(C=O)[n-]1 74306679 571995493 /nfs/dbraw/zinc/99/54/93/571995493.db2.gz NCCVTIDBVOAYBT-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1nonc1-c1nc(C=O)c[n-]1 74306679 571995496 /nfs/dbraw/zinc/99/54/96/571995496.db2.gz NCCVTIDBVOAYBT-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC[C@H](C)Oc1cc(=O)[n-]cn1 234017738 571998028 /nfs/dbraw/zinc/99/80/28/571998028.db2.gz UWYRDYZMMXYUBB-LURJTMIESA-N -1 3 168.196 0.947 10 0 ACAEHM CONC(=O)c1c([O-])cccc1OC 405342236 757199401 /nfs/dbraw/zinc/19/94/01/757199401.db2.gz IVZDSFVKMJJGBB-UHFFFAOYSA-N -1 3 197.190 0.692 10 0 ACAEHM Cc1cccc2c1[nH]c(=O)n2[O-] 39238536 571998752 /nfs/dbraw/zinc/99/87/52/571998752.db2.gz VNDSIERCDSIXQS-UHFFFAOYSA-N -1 3 164.164 0.875 10 0 ACAEHM CC[C@H](CO)N(C)/C=C\C(=O)[O-] 393456495 572014983 /nfs/dbraw/zinc/01/49/83/572014983.db2.gz VKZODKOOMUHSGO-IQXGSHKSSA-N -1 3 173.212 0.287 10 0 ACAEHM CC[C@@H](CO)N(C)/C=C\C(=O)[O-] 393456499 572016128 /nfs/dbraw/zinc/01/61/28/572016128.db2.gz VKZODKOOMUHSGO-MJSGSUOKSA-N -1 3 173.212 0.287 10 0 ACAEHM CCCCCC(=O)[C@@H](N)CC(=O)[O-] 82183103 572016526 /nfs/dbraw/zinc/01/65/26/572016526.db2.gz AWGBUZUCLJMVFY-ZETCQYMHSA-N -1 3 187.239 0.938 10 0 ACAEHM Cc1cnc2c(=O)[n-]c(C)nc2n1 33846314 572039422 /nfs/dbraw/zinc/03/94/22/572039422.db2.gz NDFXYOFCLRBFGU-UHFFFAOYSA-N -1 3 176.179 0.742 10 0 ACAEHM C[C@H]([C@H](F)CN)[P@@](C)(=O)[O-] 33992184 572048435 /nfs/dbraw/zinc/04/84/35/572048435.db2.gz HYTZHDBUDDPKNK-RFZPGFLSSA-N -1 3 169.136 0.572 10 0 ACAEHM C[C@H]([C@H](F)CN)[P@](C)(=O)[O-] 33992184 572048436 /nfs/dbraw/zinc/04/84/36/572048436.db2.gz HYTZHDBUDDPKNK-RFZPGFLSSA-N -1 3 169.136 0.572 10 0 ACAEHM COC(=O)C1=C([O-])[C@H](OC)CC1 34253752 572067843 /nfs/dbraw/zinc/06/78/43/572067843.db2.gz XZMBAVGSCAACCT-PHDIDXHHSA-N -1 3 172.180 0.154 10 0 ACAEHM O=c1[n-]c(C2CC2)nc2c1CCN2 34268681 572069299 /nfs/dbraw/zinc/06/92/99/572069299.db2.gz KWRUXIAFUUWIOU-UHFFFAOYSA-N -1 3 177.207 0.615 10 0 ACAEHM CCN[C@@](C)(C(=O)[O-])c1cnccn1 70026061 572170143 /nfs/dbraw/zinc/17/01/43/572170143.db2.gz KIIQFGKQXSFWJX-SECBINFHSA-N -1 3 195.222 0.386 10 0 ACAEHM CCC[C@@H](C)c1c(N)nc(N)[n-]c1=O 17039613 572094963 /nfs/dbraw/zinc/09/49/63/572094963.db2.gz AGTYDWGRMBSXRV-RXMQYKEDSA-N -1 3 196.254 0.838 10 0 ACAEHM CC(C)=CCc1c(N)nc(N)[n-]c1=O 17039407 572094994 /nfs/dbraw/zinc/09/49/94/572094994.db2.gz RLKDSQJYYFVBLY-UHFFFAOYSA-N -1 3 194.238 0.443 10 0 ACAEHM CC[C@@H](C)C(=O)[N-]OC 34577179 572095007 /nfs/dbraw/zinc/09/50/07/572095007.db2.gz JFQLPXPZSKCORC-RXMQYKEDSA-N -1 3 131.175 0.710 10 0 ACAEHM C[C@H](CCNc1nccn1C)C(=O)[O-] 87633525 572628361 /nfs/dbraw/zinc/62/83/61/572628361.db2.gz RFBCVQHBUDLDDT-SSDOTTSWSA-N -1 3 197.238 0.943 10 0 ACAEHM COC(=O)C(=C(C)[O-])c1ccncc1 71506245 572161765 /nfs/dbraw/zinc/16/17/65/572161765.db2.gz VKXZVRARXUHVTA-VIFPVBQESA-N -1 3 193.202 0.927 10 0 ACAEHM CCO[N-]C(=O)[C@H](N)[C@@H](C)CC 83116784 572195383 /nfs/dbraw/zinc/19/53/83/572195383.db2.gz LGDNJNLFPMJXSU-NKWVEPMBSA-N -1 3 174.244 0.428 10 0 ACAEHM C[C@H]([C@H](N)C(=O)[O-])C1(C)N=N1 36486872 572214003 /nfs/dbraw/zinc/21/40/03/572214003.db2.gz ATRUNCZTZLWNMQ-DMTCNVIQSA-N -1 3 157.173 0.216 10 0 ACAEHM CCn1ccnc1N[C@H](C)C(=O)[O-] 50607621 572915398 /nfs/dbraw/zinc/91/53/98/572915398.db2.gz OPNVNROCMLJSNK-ZCFIWIBFSA-N -1 3 183.211 0.788 10 0 ACAEHM CCC[C@H](OC)[C@H](N)C(=O)[O-] 238267829 572493729 /nfs/dbraw/zinc/49/37/29/572493729.db2.gz QDWNZGOFERJDQK-WDSKDSINSA-N -1 3 161.201 0.213 10 0 ACAEHM Cc1c(NN)nc(C2CC2)[n-]c1=O 87919178 573005972 /nfs/dbraw/zinc/00/59/72/573005972.db2.gz FRAONZCMWWJKAM-UHFFFAOYSA-N -1 3 180.211 0.241 10 0 ACAEHM N[C@H](Cn1ccc2ccoc21)C(=O)[O-] 74247213 572497290 /nfs/dbraw/zinc/49/72/90/572497290.db2.gz XFHBJZSDMJKVSN-SSDOTTSWSA-N -1 3 194.190 0.646 10 0 ACAEHM CN1CC[C@H](CC(=O)[O-])[C@@H]2COC[C@H]21 250614075 572497292 /nfs/dbraw/zinc/49/72/92/572497292.db2.gz NLWMRSDUNMRVGW-HRDYMLBCSA-N -1 3 199.250 0.428 10 0 ACAEHM CCCc1cc(C(N)=O)[n-]c(=O)n1 238274664 573059847 /nfs/dbraw/zinc/05/98/47/573059847.db2.gz PSWAZFULQBXHBT-UHFFFAOYSA-N -1 3 181.195 0.234 10 0 ACAEHM Cn1nc2cccc([O-])c2c1CCO 250810564 572534344 /nfs/dbraw/zinc/53/43/44/572534344.db2.gz WOVDLTFDGJEVGB-UHFFFAOYSA-N -1 3 192.218 0.814 10 0 ACAEHM COc1ccc(N)c2occ([O-])c12 714110196 572611839 /nfs/dbraw/zinc/61/18/39/572611839.db2.gz OOCDPWYJWZAKLR-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM Cc1cccc(C(=O)[O-])c1[C@H](N)CO 72197741 572611880 /nfs/dbraw/zinc/61/18/80/572611880.db2.gz KRHOIJUSXVDWRZ-MRVPVSSYSA-N -1 3 195.218 0.685 10 0 ACAEHM COc1ccc2occ([O-])c2c1N 714116355 572641376 /nfs/dbraw/zinc/64/13/76/572641376.db2.gz YTXFNETUODOUGB-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM C[C@@H]1Cc2o[n-]c(=O)c2[C@@H](C)N1 74334587 572659643 /nfs/dbraw/zinc/65/96/43/572659643.db2.gz HPWJSADOLLCHIO-RFZPGFLSSA-N -1 3 168.196 0.975 10 0 ACAEHM C[C@H]1Cc2o[n-]c(=O)c2[C@@H](C)N1 74334590 572660453 /nfs/dbraw/zinc/66/04/53/572660453.db2.gz HPWJSADOLLCHIO-CRCLSJGQSA-N -1 3 168.196 0.975 10 0 ACAEHM Cc1cnc([C@H](C)N)[n-]c1=O 74343157 572679110 /nfs/dbraw/zinc/67/91/10/572679110.db2.gz MYXMVUSFLJXXIJ-YFKPBYRVSA-N -1 3 153.185 0.098 10 0 ACAEHM O=c1nc2c(c(Cl)[n-]1)CNC2 259472149 573493500 /nfs/dbraw/zinc/49/35/00/573493500.db2.gz NWHOUXIFOASHTI-UHFFFAOYSA-N -1 3 171.587 0.439 10 0 ACAEHM COc1cc(F)cc([O-])c1CON 258096035 573713257 /nfs/dbraw/zinc/71/32/57/573713257.db2.gz OHEWNXIDWSELCY-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM O=C([O-])CNCc1cncc(F)c1 236433144 572720899 /nfs/dbraw/zinc/72/08/99/572720899.db2.gz KYFFIKOWPDLOKL-UHFFFAOYSA-N -1 3 184.170 0.395 10 0 ACAEHM CO[N-]C(=O)CCOC(C)C 307894007 572733198 /nfs/dbraw/zinc/73/31/98/572733198.db2.gz HBXGBHGRHIYNDM-UHFFFAOYSA-N -1 3 161.201 0.479 10 0 ACAEHM O=C([O-])c1ncc(CNC2CC2)o1 258134007 573802909 /nfs/dbraw/zinc/80/29/09/573802909.db2.gz KIYJTVASXHKIMH-UHFFFAOYSA-N -1 3 182.179 0.625 10 0 ACAEHM CCc1cc(=O)[n-]c([C@@H](N)C2CC2)n1 70948471 572759367 /nfs/dbraw/zinc/75/93/67/572759367.db2.gz IXLUEOPEYYBPNW-VIFPVBQESA-N -1 3 193.250 0.742 10 0 ACAEHM CO[C@@H]1CCCC[C@]12NC(=O)[N-]C2=O 234831126 572767785 /nfs/dbraw/zinc/76/77/85/572767785.db2.gz ITMHPXDYPXBXRD-MUWHJKNJSA-N -1 3 198.222 0.154 10 0 ACAEHM Cc1[nH]c2c(c1[C@H](N)C(=O)[O-])CCC2 214769214 572798020 /nfs/dbraw/zinc/79/80/20/572798020.db2.gz ZLICVWOHVPKNOT-VIFPVBQESA-N -1 3 194.234 0.896 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@H]1c1cccnc1 49806638 572811265 /nfs/dbraw/zinc/81/12/65/572811265.db2.gz AAZDYXHPGOBBEE-SSDOTTSWSA-N -1 3 191.190 0.304 10 0 ACAEHM CN(C)c1c(N)cc(CC(=O)[O-])n1C 75123739 572814441 /nfs/dbraw/zinc/81/44/41/572814441.db2.gz NWZWTNZPKFSVQD-UHFFFAOYSA-N -1 3 197.238 0.300 10 0 ACAEHM CCO[N-]C(=O)CCC[C@@H](C)O 308172630 572895563 /nfs/dbraw/zinc/89/55/63/572895563.db2.gz XKJZGJBFYAGILJ-SSDOTTSWSA-N -1 3 175.228 0.605 10 0 ACAEHM CCCN(OC)C(=O)c1cn[n-]n1 308203829 572933337 /nfs/dbraw/zinc/93/33/37/572933337.db2.gz XDUAOSOFPPAMHG-UHFFFAOYSA-N -1 3 184.199 0.218 10 0 ACAEHM CCn1ccnc1CO[N-]C(C)=O 308207467 572943699 /nfs/dbraw/zinc/94/36/99/572943699.db2.gz AIRPEQLKLXKBHB-UHFFFAOYSA-N -1 3 183.211 0.471 10 0 ACAEHM C[C@@H](C(=O)[O-])C1CN(C2CC2)C1 235434350 572948654 /nfs/dbraw/zinc/94/86/54/572948654.db2.gz IRYIQXPFIWNRML-ZCFIWIBFSA-N -1 3 169.224 0.801 10 0 ACAEHM CN[C@H](C(=O)[O-])c1ccnn1C(C)C 76172783 572951455 /nfs/dbraw/zinc/95/14/55/572951455.db2.gz URLJNKDDANJTJR-QMMMGPOBSA-N -1 3 197.238 0.809 10 0 ACAEHM COc1cc(F)cc([O-])c1C(=O)CN 258210759 573001198 /nfs/dbraw/zinc/00/11/98/573001198.db2.gz UAYKKOOMVOSSHU-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM O=C([O-])c1oncc1CN1CCCC1 257919711 573001254 /nfs/dbraw/zinc/00/12/54/573001254.db2.gz NKSAIOGLAWSSDH-UHFFFAOYSA-N -1 3 196.206 0.969 10 0 ACAEHM C[C@H](O)c1ccc([C@H](N)C(=O)[O-])cc1 258209671 573001317 /nfs/dbraw/zinc/00/13/17/573001317.db2.gz ZDZPLBPJEXWIPM-RCOVLWMOSA-N -1 3 195.218 0.824 10 0 ACAEHM CNc1nc(C2CC2)[n-]c(=O)c1C 87918249 573001432 /nfs/dbraw/zinc/00/14/32/573001432.db2.gz YBHGTBAZLAFJIX-UHFFFAOYSA-N -1 3 179.223 0.997 10 0 ACAEHM COC(=O)C(F)=C([O-])C1CCC1 257918508 573001434 /nfs/dbraw/zinc/00/14/34/573001434.db2.gz RFERBPJRBMSDIL-LURJTMIESA-N -1 3 174.171 0.867 10 0 ACAEHM CN1CCN([C@H]2CC[C@@H]2C(=O)[O-])CC1 87920169 573002758 /nfs/dbraw/zinc/00/27/58/573002758.db2.gz KNRXYVIVGMPBKY-IUCAKERBSA-N -1 3 198.266 0.097 10 0 ACAEHM NNC(=S)c1ccc([O-])cc1 104539798 573002780 /nfs/dbraw/zinc/00/27/80/573002780.db2.gz DIRFBSZSRGHDPI-UHFFFAOYSA-N -1 3 168.221 0.531 10 0 ACAEHM NNc1nc(=O)[n-]c2sccc12 104558753 573011454 /nfs/dbraw/zinc/01/14/54/573011454.db2.gz PTMJBHXFNTXVCA-UHFFFAOYSA-N -1 3 182.208 0.270 10 0 ACAEHM COC(=O)[C@H](C)c1cc(=O)[n-]c(=O)[nH]1 259595582 573017419 /nfs/dbraw/zinc/01/74/19/573017419.db2.gz GGKHCPUBDXSOLM-SCSAIBSYSA-N -1 3 198.178 0.164 10 0 ACAEHM C[C@H](O)CNCc1ncccc1[O-] 308225542 573019091 /nfs/dbraw/zinc/01/90/91/573019091.db2.gz DQDLXTQYVFAOPC-ZETCQYMHSA-N -1 3 182.223 0.258 10 0 ACAEHM Cc1cccc(-n2nn[n-]c2=NN)c1 113690506 573023257 /nfs/dbraw/zinc/02/32/57/573023257.db2.gz MNWRGEBHIBZMLE-UHFFFAOYSA-N -1 3 190.210 0.256 10 0 ACAEHM Cc1ccc(O)cc1[C@H](N)C(=O)[O-] 104576801 573023469 /nfs/dbraw/zinc/02/34/69/573023469.db2.gz RKIROOVFEUHWEU-QMMMGPOBSA-N -1 3 181.191 0.785 10 0 ACAEHM C[C@@H](N1CCOCC1)C1(C(=O)[O-])CC1 258202879 573026178 /nfs/dbraw/zinc/02/61/78/573026178.db2.gz WZXSSEDPSLQSMO-MRVPVSSYSA-N -1 3 199.250 0.572 10 0 ACAEHM N[C@H]1c2ccccc2O[C@@H]1C(=O)[O-] 113689441 573026322 /nfs/dbraw/zinc/02/63/22/573026322.db2.gz HUIVRCNWABHQSV-YUMQZZPRSA-N -1 3 179.175 0.532 10 0 ACAEHM Cc1c(N)nc([C@H](N)C(C)C)[n-]c1=O 82450353 573041869 /nfs/dbraw/zinc/04/18/69/573041869.db2.gz SCOHJHQOAQOCTE-ZCFIWIBFSA-N -1 3 196.254 0.316 10 0 ACAEHM CC(C)c1c(N)nc[n-]c1=O 82450931 573041983 /nfs/dbraw/zinc/04/19/83/573041983.db2.gz NEIHEVKXGSXGIJ-UHFFFAOYSA-N -1 3 153.185 0.476 10 0 ACAEHM O=C([O-])[C@H]1COC[C@@H](C2CCC2)N1 257933475 573042004 /nfs/dbraw/zinc/04/20/04/573042004.db2.gz TZPZXNXEBLFKJT-JGVFFNPUSA-N -1 3 185.223 0.228 10 0 ACAEHM O=C([O-])C1CN(CCCF)C1 88026135 573042054 /nfs/dbraw/zinc/04/20/54/573042054.db2.gz BZQWKTOIFWKCFX-UHFFFAOYSA-N -1 3 161.176 0.362 10 0 ACAEHM CCOc1nc(Br)n[n-]1 238262370 573042055 /nfs/dbraw/zinc/04/20/55/573042055.db2.gz HBQLUUPMAZMURV-UHFFFAOYSA-N -1 3 192.016 0.966 10 0 ACAEHM CCOc1nnc(Br)[n-]1 238262370 573042060 /nfs/dbraw/zinc/04/20/60/573042060.db2.gz HBQLUUPMAZMURV-UHFFFAOYSA-N -1 3 192.016 0.966 10 0 ACAEHM CC(C)[C@H](F)[C@@H](N)C(=O)[O-] 104586456 573042111 /nfs/dbraw/zinc/04/21/11/573042111.db2.gz SYEUPUMYWNMWKJ-CRCLSJGQSA-N -1 3 149.165 0.392 10 0 ACAEHM COC(=O)c1n[n-]c(C(C)=O)c1C 259599929 573042144 /nfs/dbraw/zinc/04/21/44/573042144.db2.gz CQYZPWJCMHHMFL-UHFFFAOYSA-N -1 3 182.179 0.707 10 0 ACAEHM C[C@H](N)SCC(=O)[O-] 104586111 573042316 /nfs/dbraw/zinc/04/23/16/573042316.db2.gz PKEVDXJXFGNYEN-GSVOUGTGSA-N -1 3 135.188 0.109 10 0 ACAEHM CC(C)(C)n1[n-]c2c(c1=O)CNC2 257935938 573049799 /nfs/dbraw/zinc/04/97/99/573049799.db2.gz UGNPYZNXLRHXBY-UHFFFAOYSA-N -1 3 181.239 0.947 10 0 ACAEHM CCN(CC)c1c(C)[nH]c(=O)[n-]c1=O 238261908 573049993 /nfs/dbraw/zinc/04/99/93/573049993.db2.gz QBZINMPQYLHUNE-UHFFFAOYSA-N -1 3 197.238 0.218 10 0 ACAEHM CC1(C)NC[C@](C)(C(=O)[O-])S1 238258270 573050146 /nfs/dbraw/zinc/05/01/46/573050146.db2.gz WJLJHQDNTXHZAV-SSDOTTSWSA-N -1 3 175.253 0.902 10 0 ACAEHM C[C@H](CC(=O)[O-])C(=O)[C@@H]1CCN(C)C1 259319687 573052908 /nfs/dbraw/zinc/05/29/08/573052908.db2.gz XRAHADYLWWUUHZ-HTQZYQBOSA-N -1 3 199.250 0.618 10 0 ACAEHM CCO[C@@H]1CC[C@H]2C(=O)[N-]C(=O)N21 238264464 573065432 /nfs/dbraw/zinc/06/54/32/573065432.db2.gz ISJVMNHTAIEZDR-NTSWFWBYSA-N -1 3 184.195 0.063 10 0 ACAEHM O=c1[n-]c(=O)c2c([nH]1)CCOCC2 257939700 573071929 /nfs/dbraw/zinc/07/19/29/573071929.db2.gz UVZANEDREJZLNY-UHFFFAOYSA-N -1 3 182.179 0.003 10 0 ACAEHM CC(C)[C@H]1C[N-]C(=S)O1 104612047 573072048 /nfs/dbraw/zinc/07/20/48/573072048.db2.gz QMUVSKZDLNAFSG-RXMQYKEDSA-N -1 3 145.227 0.916 10 0 ACAEHM CC(C)[C@@H]1C[N-]C(=S)O1 104612043 573073959 /nfs/dbraw/zinc/07/39/59/573073959.db2.gz QMUVSKZDLNAFSG-YFKPBYRVSA-N -1 3 145.227 0.916 10 0 ACAEHM C[C@H](CN1C[C@@H]2CC[C@H](C1)O2)C(=O)[O-] 85540661 573076679 /nfs/dbraw/zinc/07/66/79/573076679.db2.gz DRBXSFSJIDCZDP-HLTSFMKQSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@@H](CN1C[C@@H]2CC[C@H](C1)O2)C(=O)[O-] 85540659 573076733 /nfs/dbraw/zinc/07/67/33/573076733.db2.gz DRBXSFSJIDCZDP-XHNCKOQMSA-N -1 3 199.250 0.570 10 0 ACAEHM CCC[C@@](N)(C(=O)[O-])[C@@H](C)F 258476923 573076771 /nfs/dbraw/zinc/07/67/71/573076771.db2.gz IUVJMAISEWUBDD-VDTYLAMSSA-N -1 3 163.192 0.927 10 0 ACAEHM CCOC(=O)N=C([O-])Nc1cc[nH]n1 238271407 573084076 /nfs/dbraw/zinc/08/40/76/573084076.db2.gz JJELJAGKGIEUOT-UHFFFAOYSA-N -1 3 198.182 0.688 10 0 ACAEHM CCOC([O-])=NC(=O)Nc1cc[nH]n1 238271407 573084080 /nfs/dbraw/zinc/08/40/80/573084080.db2.gz JJELJAGKGIEUOT-UHFFFAOYSA-N -1 3 198.182 0.688 10 0 ACAEHM C[C@H](O)CNCc1cc(C(=O)[O-])co1 128675851 573087962 /nfs/dbraw/zinc/08/79/62/573087962.db2.gz OEZSOFSIWQYBED-LURJTMIESA-N -1 3 199.206 0.448 10 0 ACAEHM CO[N-]C(=O)c1c(F)cncc1F 1136152676 757871869 /nfs/dbraw/zinc/87/18/69/757871869.db2.gz DQACMZACOBVPMU-UHFFFAOYSA-N -1 3 188.133 0.651 10 0 ACAEHM Cc1cnnc(=S)[n-]1 114696239 573105835 /nfs/dbraw/zinc/10/58/35/573105835.db2.gz MPHXZUBEUTVHNH-UHFFFAOYSA-N -1 3 127.172 0.843 10 0 ACAEHM CCc1ccc(N)cc1[C@H](N)C(=O)[O-] 238280825 573121844 /nfs/dbraw/zinc/12/18/44/573121844.db2.gz JUWWKNLOZGQUAT-VIFPVBQESA-N -1 3 194.234 0.916 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccncc1F 104660210 573139433 /nfs/dbraw/zinc/13/94/33/573139433.db2.gz TZMZCTRBBAYAIN-LURJTMIESA-N -1 3 170.143 0.305 10 0 ACAEHM Nc1cccc([C@@H](N)CC(=O)[O-])n1 104665305 573146666 /nfs/dbraw/zinc/14/66/66/573146666.db2.gz SUTHQJCIDWXGBM-YFKPBYRVSA-N -1 3 181.195 0.138 10 0 ACAEHM N[C@@H](C(=O)[O-])c1nccc2[nH]ccc12 89220644 573148111 /nfs/dbraw/zinc/14/81/11/573148111.db2.gz RTHFTECWDIWDKW-SSDOTTSWSA-N -1 3 191.190 0.647 10 0 ACAEHM CC[C@@H]1OCC(C(=O)OC)=C1[O-] 238290915 573148324 /nfs/dbraw/zinc/14/83/24/573148324.db2.gz UWGINPYSAQZTCD-RITPCOANSA-N -1 3 172.180 0.154 10 0 ACAEHM CCc1onc2nc(C)[n-]c(=O)c12 238294469 573157260 /nfs/dbraw/zinc/15/72/60/573157260.db2.gz SFGGMNQJLUOMME-UHFFFAOYSA-N -1 3 179.179 0.782 10 0 ACAEHM CNc1ncc(C)c(=O)[n-]1 82707768 573163880 /nfs/dbraw/zinc/16/38/80/573163880.db2.gz DVSFQYZVEMNFFZ-UHFFFAOYSA-N -1 3 139.158 0.120 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2cnccc21 104673571 573166465 /nfs/dbraw/zinc/16/64/65/573166465.db2.gz GWGYFNOOOHPMTJ-VIFPVBQESA-N -1 3 178.191 0.266 10 0 ACAEHM N[C@]1(C(=O)[O-])CCCc2ccncc21 104675452 573166496 /nfs/dbraw/zinc/16/64/96/573166496.db2.gz MJYUZWHCVXELPY-SNVBAGLBSA-N -1 3 192.218 0.657 10 0 ACAEHM CCO[N-]C(=O)CCc1cc(C)n[nH]1 1141288957 757983339 /nfs/dbraw/zinc/98/33/39/757983339.db2.gz LENGPTJPLZAAEK-UHFFFAOYSA-N -1 3 197.238 0.718 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2c(O)cccc21 104678681 573170823 /nfs/dbraw/zinc/17/08/23/573170823.db2.gz NKDURIYBJUEWQW-JTQLQIEISA-N -1 3 193.202 0.577 10 0 ACAEHM Cc1cc(C)c(N)c([C@@H](N)C(=O)[O-])c1 104682274 573182984 /nfs/dbraw/zinc/18/29/84/573182984.db2.gz UVLGTCJGBZGKKN-SECBINFHSA-N -1 3 194.234 0.970 10 0 ACAEHM Cc1ccc([C@@](C)(N)C(=O)[O-])c(N)c1 104684514 573186744 /nfs/dbraw/zinc/18/67/44/573186744.db2.gz BHXZJCGBXCUPTI-SNVBAGLBSA-N -1 3 194.234 0.836 10 0 ACAEHM CSc1ncc(O)c(=O)[n-]1 104683723 573186791 /nfs/dbraw/zinc/18/67/91/573186791.db2.gz NODXFBSBGIMLQV-UHFFFAOYSA-N -1 3 158.182 0.197 10 0 ACAEHM CSc1ncc([O-])c(=O)[nH]1 104683723 573186797 /nfs/dbraw/zinc/18/67/97/573186797.db2.gz NODXFBSBGIMLQV-UHFFFAOYSA-N -1 3 158.182 0.197 10 0 ACAEHM Cc1nc(C(=O)[O-])sc1CN 259602483 573187094 /nfs/dbraw/zinc/18/70/94/573187094.db2.gz DDQUZUHYTAFFQW-UHFFFAOYSA-N -1 3 172.209 0.608 10 0 ACAEHM CC1(NCc2c[nH]nc2C(=O)[O-])CC1 308513540 573189085 /nfs/dbraw/zinc/18/90/85/573189085.db2.gz DBRPGPMCDNLKFZ-UHFFFAOYSA-N -1 3 195.222 0.750 10 0 ACAEHM CC(=O)C(=O)Nc1ccccc1[O-] 1142699194 758036003 /nfs/dbraw/zinc/03/60/03/758036003.db2.gz PBGRTNSPZNIOQL-UHFFFAOYSA-N -1 3 179.175 0.920 10 0 ACAEHM CCC(=O)Nc1cc(=O)[n-]c(C)n1 1142715029 758039376 /nfs/dbraw/zinc/03/93/76/758039376.db2.gz OTKPHXGIJBNECZ-UHFFFAOYSA-N -1 3 181.195 0.839 10 0 ACAEHM O=C([N-][C@@H]1C[C@H]1F)C(F)F 1142791941 758046476 /nfs/dbraw/zinc/04/64/76/758046476.db2.gz XJYGWLFRCUARCM-PWNYCUMCSA-N -1 3 153.103 0.478 10 0 ACAEHM CC[C@@H]1CC(=O)C=C([O-])C[C@H]1O 238300736 573194288 /nfs/dbraw/zinc/19/42/88/573194288.db2.gz RPXSIPMAWABXMC-HZGVNTEJSA-N -1 3 170.208 0.696 10 0 ACAEHM CC[C@@H]1CC([O-])=CC(=O)C[C@H]1O 238300736 573194293 /nfs/dbraw/zinc/19/42/93/573194293.db2.gz RPXSIPMAWABXMC-HZGVNTEJSA-N -1 3 170.208 0.696 10 0 ACAEHM COCC(=O)Nc1cc(=O)[n-]c(C)n1 1142816238 758051539 /nfs/dbraw/zinc/05/15/39/758051539.db2.gz BHGVCEVTORCNBR-UHFFFAOYSA-N -1 3 197.194 0.076 10 0 ACAEHM CCc1nn2c(=O)nc(C)cc2[n-]1 238310132 573199096 /nfs/dbraw/zinc/19/90/96/573199096.db2.gz ANEUISJZORIWLL-UHFFFAOYSA-N -1 3 178.195 0.288 10 0 ACAEHM CNCc1cnsc1C(=O)[O-] 257969464 573202355 /nfs/dbraw/zinc/20/23/55/573202355.db2.gz VOAUWOUEQGYVIE-UHFFFAOYSA-N -1 3 172.209 0.561 10 0 ACAEHM Cc1nc(O[C@H]2CCOC2)cc(=O)[n-]1 235934896 573208161 /nfs/dbraw/zinc/20/81/61/573208161.db2.gz GMYGUUSVNKJRRZ-ZETCQYMHSA-N -1 3 196.206 0.658 10 0 ACAEHM CC(C)[C@@H]1CO[C@@H](C(=O)[O-])CN1 257972071 573211541 /nfs/dbraw/zinc/21/15/41/573211541.db2.gz YTMSKTXIJPADKP-NKWVEPMBSA-N -1 3 173.212 0.084 10 0 ACAEHM CC[C@]1(C)OC(=S)[N-]C1=O 238307063 573211561 /nfs/dbraw/zinc/21/15/61/573211561.db2.gz ONNSDHYZLPKGEZ-LURJTMIESA-N -1 3 159.210 0.586 10 0 ACAEHM CCc1c[n-]c(=O)nc1OC 238306933 573214250 /nfs/dbraw/zinc/21/42/50/573214250.db2.gz DCEMJJDLLXYHAB-UHFFFAOYSA-N -1 3 154.169 0.341 10 0 ACAEHM CN1Cc2[n-]n(C)c(=O)c2C1 258586802 573214366 /nfs/dbraw/zinc/21/43/66/573214366.db2.gz STYSWRGEPBRUTH-UHFFFAOYSA-N -1 3 153.185 0.071 10 0 ACAEHM [O-]c1ccn2c(CCO)ncc2c1 257973243 573214564 /nfs/dbraw/zinc/21/45/64/573214564.db2.gz YWLHXKXQJOSJKB-UHFFFAOYSA-N -1 3 178.191 0.575 10 0 ACAEHM Cc1n[nH]nc1C(=O)[N-]c1cnoc1 1147564360 758160902 /nfs/dbraw/zinc/16/09/02/758160902.db2.gz HDDUYJKOCDUKNM-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM CNNC(=S)c1ccccc1[O-] 238309203 573220769 /nfs/dbraw/zinc/22/07/69/573220769.db2.gz OSFTVDTYHFSKCE-UHFFFAOYSA-N -1 3 182.248 0.792 10 0 ACAEHM O=C([O-])CNC/C(Cl)=C/Cl 86000598 573220907 /nfs/dbraw/zinc/22/09/07/573220907.db2.gz BWUGTKPSZFBTJH-RJRFIUFISA-N -1 3 184.022 0.980 10 0 ACAEHM C[C@H](F)[C@@H](C(=O)[O-])N(C)C 104733520 573220970 /nfs/dbraw/zinc/22/09/70/573220970.db2.gz YHIDZEAAYBEDFN-WHFBIAKZSA-N -1 3 149.165 0.359 10 0 ACAEHM C[C@@H](F)[C@@H](C(=O)[O-])N(C)C 104733522 573221010 /nfs/dbraw/zinc/22/10/10/573221010.db2.gz YHIDZEAAYBEDFN-UHNVWZDZSA-N -1 3 149.165 0.359 10 0 ACAEHM CC[C@@](N)(C(=O)[O-])[C@H](C)F 258592674 573223928 /nfs/dbraw/zinc/22/39/28/573223928.db2.gz UFOKGFBVQUZJCF-NJGYIYPDSA-N -1 3 149.165 0.537 10 0 ACAEHM CC[C@](N)(C(=O)[O-])[C@H](C)F 258592675 573224028 /nfs/dbraw/zinc/22/40/28/573224028.db2.gz UFOKGFBVQUZJCF-UJURSFKZSA-N -1 3 149.165 0.537 10 0 ACAEHM O=C(c1c[n-]nn1)[C@@H]1CCCCN1 221290138 573234224 /nfs/dbraw/zinc/23/42/24/573234224.db2.gz UTBVNJCZRSMPSE-LURJTMIESA-N -1 3 180.211 0.130 10 0 ACAEHM O=C(c1cnn[n-]1)[C@@H]1CCCCN1 221290138 573234228 /nfs/dbraw/zinc/23/42/28/573234228.db2.gz UTBVNJCZRSMPSE-LURJTMIESA-N -1 3 180.211 0.130 10 0 ACAEHM O=C(c1cn[n-]n1)[C@@H]1CCCCN1 221290138 573234234 /nfs/dbraw/zinc/23/42/34/573234234.db2.gz UTBVNJCZRSMPSE-LURJTMIESA-N -1 3 180.211 0.130 10 0 ACAEHM CNc1nc2nc(N)nc-2c(S)[n-]1 238323062 573234647 /nfs/dbraw/zinc/23/46/47/573234647.db2.gz LOTNFSWUTCDKRI-UHFFFAOYSA-N -1 3 196.239 0.266 10 0 ACAEHM CO[C@H](C)Cc1nc(CO)cc(=O)[n-]1 308526857 573235176 /nfs/dbraw/zinc/23/51/76/573235176.db2.gz JJIPHSDVUKFTDX-ZCFIWIBFSA-N -1 3 198.222 0.252 10 0 ACAEHM C[C@@H](CC(=O)[O-])N1CC[C@H](F)C1 689937062 573235269 /nfs/dbraw/zinc/23/52/69/573235269.db2.gz YZAVDUYMXIWRKI-BQBZGAKWSA-N -1 3 175.203 0.893 10 0 ACAEHM CN[C@@H](CC(=O)[O-])c1cn(C)cn1 308323522 573235714 /nfs/dbraw/zinc/23/57/14/573235714.db2.gz DBOMPLYFMNBABF-LURJTMIESA-N -1 3 183.211 0.155 10 0 ACAEHM CN(C)C[C@@H](F)CC(=O)[O-] 258605024 573235976 /nfs/dbraw/zinc/23/59/76/573235976.db2.gz VHUPSIZPZZQFGJ-YFKPBYRVSA-N -1 3 149.165 0.361 10 0 ACAEHM CN(CCCC(=O)[O-])Cc1ccno1 42717105 573240882 /nfs/dbraw/zinc/24/08/82/573240882.db2.gz CTWKZOZVTSIGLQ-UHFFFAOYSA-N -1 3 198.222 0.971 10 0 ACAEHM C/C=C\COc1[n-]c(=NN)ncc1F 308320265 573242171 /nfs/dbraw/zinc/24/21/71/573242171.db2.gz MWWPXCGGLZJBHY-IHWYPQMZSA-N -1 3 198.201 0.856 10 0 ACAEHM C/C=C\COc1nc(=NN)[n-]cc1F 308320265 573242178 /nfs/dbraw/zinc/24/21/78/573242178.db2.gz MWWPXCGGLZJBHY-IHWYPQMZSA-N -1 3 198.201 0.856 10 0 ACAEHM O=C([O-])/C=C\CN1CCC1 77950053 573242956 /nfs/dbraw/zinc/24/29/56/573242956.db2.gz BEEBNKOOOVUAHB-IWQZZHSRSA-N -1 3 141.170 0.333 10 0 ACAEHM CCN[C@@H](C(=O)[O-])c1cn(C)cn1 308320931 573243655 /nfs/dbraw/zinc/24/36/55/573243655.db2.gz BAFUBTISVPJSBP-SSDOTTSWSA-N -1 3 183.211 0.155 10 0 ACAEHM CCN[C@@H](C)c1cnnn1CC(=O)[O-] 308522548 573246620 /nfs/dbraw/zinc/24/66/20/573246620.db2.gz YVUITKFSHHJYSK-LURJTMIESA-N -1 3 198.226 0.033 10 0 ACAEHM N#C[N-]C(=O)C[C@@H](N)c1ccccc1 86075641 573246645 /nfs/dbraw/zinc/24/66/45/573246645.db2.gz CZDXTRNAEQWFJR-SECBINFHSA-N -1 3 189.218 0.674 10 0 ACAEHM N#C[N-]C(=O)c1ccc2c(c1)CCN2 86076007 573246865 /nfs/dbraw/zinc/24/68/65/573246865.db2.gz IDHSKDONLPBKED-UHFFFAOYSA-N -1 3 187.202 0.865 10 0 ACAEHM CN(C)CNC(=O)c1ccccc1[O-] 238316760 573247068 /nfs/dbraw/zinc/24/70/68/573247068.db2.gz ZBMLCTQOQNGTBL-UHFFFAOYSA-N -1 3 194.234 0.641 10 0 ACAEHM CCc1nnsc1C(=O)[N-]C#N 86077262 573255450 /nfs/dbraw/zinc/25/54/50/573255450.db2.gz FKTZXDUARYKLTO-UHFFFAOYSA-N -1 3 182.208 0.311 10 0 ACAEHM CC(C)NCc1cnc(C(=O)[O-])n1C 258250641 573256265 /nfs/dbraw/zinc/25/62/65/573256265.db2.gz REJQVRCLJJCJGY-UHFFFAOYSA-N -1 3 197.238 0.616 10 0 ACAEHM O=C([O-])[C@@H]1CCN[C@@H]1c1cocn1 82886687 573257179 /nfs/dbraw/zinc/25/71/79/573257179.db2.gz KYGQQIBJXXKVME-VDTYLAMSSA-N -1 3 182.179 0.410 10 0 ACAEHM CCc1cc2ncc([O-])cn2n1 238319384 573257743 /nfs/dbraw/zinc/25/77/43/573257743.db2.gz WGAUQFFSEMQXPV-UHFFFAOYSA-N -1 3 163.180 0.997 10 0 ACAEHM Cc1nnsc1C(=O)[N-]C#N 86085174 573259833 /nfs/dbraw/zinc/25/98/33/573259833.db2.gz YKNKQJPMUFSCGH-UHFFFAOYSA-N -1 3 168.181 0.057 10 0 ACAEHM CO[C@@H]1CCC[C@@H]2C(=O)[N-]C(=O)N12 238326069 573259860 /nfs/dbraw/zinc/25/98/60/573259860.db2.gz SNNXVSHLMOFXGK-PHDIDXHHSA-N -1 3 184.195 0.063 10 0 ACAEHM N#CNC(=O)c1ccc2n[n-]nc2c1 86085114 573261474 /nfs/dbraw/zinc/26/14/74/573261474.db2.gz GKLUTOHBQRQRKT-UHFFFAOYSA-N -1 3 187.162 0.169 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2ncsc21 74238082 573270363 /nfs/dbraw/zinc/27/03/63/573270363.db2.gz PVYIYWMSNORQQX-ZCFIWIBFSA-N -1 3 198.247 0.805 10 0 ACAEHM CC(C)c1nc2nccnc2c(=O)[n-]1 142477103 573270804 /nfs/dbraw/zinc/27/08/04/573270804.db2.gz JOBGEHSRZMUABQ-UHFFFAOYSA-N -1 3 190.206 0.837 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](O)c1cccc(F)c1 74236492 573270857 /nfs/dbraw/zinc/27/08/57/573270857.db2.gz MOTTWIORYVJUGV-JGVFFNPUSA-N -1 3 199.181 0.271 10 0 ACAEHM CO[P@](=O)(OCC(=O)[O-])[C@@H](C)N 238429495 573273157 /nfs/dbraw/zinc/27/31/57/573273157.db2.gz WXHBOGPNTYMLRG-GPWCVORUSA-N -1 3 197.127 0.232 10 0 ACAEHM NC[C@@]1(F)CC[C@H](C(=O)[O-])C1 258617307 573273360 /nfs/dbraw/zinc/27/33/60/573273360.db2.gz WJYKYHGCJYGWDL-CAHLUQPWSA-N -1 3 161.176 0.538 10 0 ACAEHM Cn1cc(-c2nc(=O)[n-]cc2F)cn1 236099224 573275876 /nfs/dbraw/zinc/27/58/76/573275876.db2.gz WWAHWODYQDIULB-UHFFFAOYSA-N -1 3 194.169 0.310 10 0 ACAEHM O=c1[nH][n-]c(O)c1[C@@H]1CCCCN1 105704773 573275943 /nfs/dbraw/zinc/27/59/43/573275943.db2.gz BMLMKAKJVQXFPX-YFKPBYRVSA-N -1 3 183.211 0.636 10 0 ACAEHM CN(N)C(=S)c1ccc([O-])cc1 238332157 573280878 /nfs/dbraw/zinc/28/08/78/573280878.db2.gz KJEWZUSHHMSSMQ-UHFFFAOYSA-N -1 3 182.248 0.873 10 0 ACAEHM CNc1ccc(C)c2c1C(=O)[N-]C2=O 238332142 573281053 /nfs/dbraw/zinc/28/10/53/573281053.db2.gz PQPHTCOKSNJGTH-UHFFFAOYSA-N -1 3 190.202 0.920 10 0 ACAEHM Cc1ncoc1[C@@H]1CC[C@H](C(=O)[O-])N1 74242755 573281181 /nfs/dbraw/zinc/28/11/81/573281181.db2.gz MBWAGQJECZVBPG-NKWVEPMBSA-N -1 3 196.206 0.861 10 0 ACAEHM Cc1cccc([C@H](O)[C@@H](N)C(=O)[O-])c1 74245105 573281974 /nfs/dbraw/zinc/28/19/74/573281974.db2.gz UDVGBKZBCONBER-BDAKNGLRSA-N -1 3 195.218 0.440 10 0 ACAEHM Cn1ncc2c1CCN[C@@H]2CC(=O)[O-] 74244861 573283699 /nfs/dbraw/zinc/28/36/99/573283699.db2.gz MFKYTRBLMHUHED-SSDOTTSWSA-N -1 3 195.222 0.082 10 0 ACAEHM Cc1nc2c([nH]1)[C@H](CC(=O)[O-])NCC2 74244864 573283971 /nfs/dbraw/zinc/28/39/71/573283971.db2.gz MNLPHIORSXWWGQ-ZETCQYMHSA-N -1 3 195.222 0.380 10 0 ACAEHM CN(N)C(=S)c1ccccc1[O-] 238332177 573284465 /nfs/dbraw/zinc/28/44/65/573284465.db2.gz PTJBPWICDDWYNY-UHFFFAOYSA-N -1 3 182.248 0.873 10 0 ACAEHM Cc1cccc([C@@H](O)[C@@H](N)C(=O)[O-])c1 74245106 573284512 /nfs/dbraw/zinc/28/45/12/573284512.db2.gz UDVGBKZBCONBER-RKDXNWHRSA-N -1 3 195.218 0.440 10 0 ACAEHM Cn1cc2c(n1)CCN[C@H]2CC(=O)[O-] 74244870 573284875 /nfs/dbraw/zinc/28/48/75/573284875.db2.gz DMTATCFGIPVGNH-QMMMGPOBSA-N -1 3 195.222 0.082 10 0 ACAEHM [O-]c1cncc([C@@H]2CNCCO2)c1 116453408 573285072 /nfs/dbraw/zinc/28/50/72/573285072.db2.gz ZBVNPBAQLSLMOB-VIFPVBQESA-N -1 3 180.207 0.448 10 0 ACAEHM Cc1nc2c([nH]1)[C@@H](CC(=O)[O-])NCC2 74244862 573285337 /nfs/dbraw/zinc/28/53/37/573285337.db2.gz MNLPHIORSXWWGQ-SSDOTTSWSA-N -1 3 195.222 0.380 10 0 ACAEHM Cn1cc2c(n1)CCN[C@@H]2CC(=O)[O-] 74244869 573285370 /nfs/dbraw/zinc/28/53/70/573285370.db2.gz DMTATCFGIPVGNH-MRVPVSSYSA-N -1 3 195.222 0.082 10 0 ACAEHM Cc1ncoc1[C@H]1CC[C@@H](C(=O)[O-])N1 74242760 573285408 /nfs/dbraw/zinc/28/54/08/573285408.db2.gz MBWAGQJECZVBPG-RQJHMYQMSA-N -1 3 196.206 0.861 10 0 ACAEHM Cc1cccc([C@@H](O)[C@H](N)C(=O)[O-])c1 74245104 573285497 /nfs/dbraw/zinc/28/54/97/573285497.db2.gz UDVGBKZBCONBER-DTWKUNHWSA-N -1 3 195.218 0.440 10 0 ACAEHM CCC1([C@@H](O)[C@@H](N)C(=O)[O-])CCC1 686127840 573288061 /nfs/dbraw/zinc/28/80/61/573288061.db2.gz XVELRFPMQNTTMD-RQJHMYQMSA-N -1 3 187.239 0.340 10 0 ACAEHM Cc1cnc(-n2[n-]c(CN)cc2=O)o1 74247127 573288104 /nfs/dbraw/zinc/28/81/04/573288104.db2.gz AWYOLDOMRMWZAM-UHFFFAOYSA-N -1 3 194.194 0.034 10 0 ACAEHM CSCCCO[N-]C(C)=O 116528506 573290821 /nfs/dbraw/zinc/29/08/21/573290821.db2.gz GVYPQESUGSNSQJ-UHFFFAOYSA-N -1 3 163.242 0.807 10 0 ACAEHM C[C@H](NC[C@@H](O)C(=O)[O-])c1ccco1 308534883 573290835 /nfs/dbraw/zinc/29/08/35/573290835.db2.gz RNKAIBYANNNLOD-NKWVEPMBSA-N -1 3 199.206 0.376 10 0 ACAEHM O=C([O-])c1cnccc1-n1ccnc1 74276620 573294073 /nfs/dbraw/zinc/29/40/73/573294073.db2.gz WEHJIXYBIKOTGW-UHFFFAOYSA-N -1 3 189.174 0.966 10 0 ACAEHM CNc1ccc([C@@H](N)C(=O)[O-])cn1 238336961 573297828 /nfs/dbraw/zinc/29/78/28/573297828.db2.gz HHHYDTHCIBPOLE-SSDOTTSWSA-N -1 3 181.195 0.208 10 0 ACAEHM CCc1nc([C@H](C)N)[n-]c(=O)c1C 74302056 573306087 /nfs/dbraw/zinc/30/60/87/573306087.db2.gz WNGCWPSIXIMCNY-LURJTMIESA-N -1 3 181.239 0.660 10 0 ACAEHM CNC(=O)NC(=O)c1ccccc1[O-] 238346767 573310284 /nfs/dbraw/zinc/31/02/84/573310284.db2.gz PEDAYYJKQVPEOH-UHFFFAOYSA-N -1 3 194.190 0.461 10 0 ACAEHM CCc1[n-]n(CC)c(=O)c1CN 258000786 573314425 /nfs/dbraw/zinc/31/44/25/573314425.db2.gz QEDVQJLVYFQCTD-UHFFFAOYSA-N -1 3 169.228 0.630 10 0 ACAEHM C/C=C\CN1CC(C(=O)[O-])C1 217337427 573324090 /nfs/dbraw/zinc/32/40/90/573324090.db2.gz AGIFMIBEVHRBGK-IHWYPQMZSA-N -1 3 155.197 0.579 10 0 ACAEHM O=C([O-])[C@@H]1Cc2ncccc2CN1 117204597 573328122 /nfs/dbraw/zinc/32/81/22/573328122.db2.gz PGTGLWBVIXYHTN-QMMMGPOBSA-N -1 3 178.191 0.181 10 0 ACAEHM CCNCc1cnc(C(=O)[O-])s1 258291103 573344608 /nfs/dbraw/zinc/34/46/08/573344608.db2.gz UNGRSFAZUMJPMH-UHFFFAOYSA-N -1 3 186.236 0.951 10 0 ACAEHM CO[C@@H]1CCc2nc(C)[n-]c(=O)c2C1 238362988 573346902 /nfs/dbraw/zinc/34/69/02/573346902.db2.gz BAPCWMCZAFRSLO-SSDOTTSWSA-N -1 3 194.234 0.582 10 0 ACAEHM Cc1nc2nc(=S)[nH]cc2[n-]1 143692864 573347033 /nfs/dbraw/zinc/34/70/33/573347033.db2.gz AVKFWUHHDGGLRN-UHFFFAOYSA-N -1 3 166.209 0.950 10 0 ACAEHM COc1ccc(N)c([C@@H](N)C(=O)[O-])c1 238363382 573347067 /nfs/dbraw/zinc/34/70/67/573347067.db2.gz AIAZGBNAPHXNFZ-MRVPVSSYSA-N -1 3 196.206 0.362 10 0 ACAEHM Cn1nnc2cccc([O-])c21 107117006 573350548 /nfs/dbraw/zinc/35/05/48/573350548.db2.gz OLGIDSZESDSBND-UHFFFAOYSA-N -1 3 149.153 0.674 10 0 ACAEHM COc1ccc2c(c1C)C(=O)[N-]C2=O 238365856 573350717 /nfs/dbraw/zinc/35/07/17/573350717.db2.gz VABARHGZUZYEGQ-UHFFFAOYSA-N -1 3 191.186 0.887 10 0 ACAEHM Cc1nc2ccc(C(=O)[O-])cn2c1N 74542713 573352028 /nfs/dbraw/zinc/35/20/28/573352028.db2.gz XNXNQZZUMFJVQJ-UHFFFAOYSA-N -1 3 191.190 0.923 10 0 ACAEHM O=C([O-])C1=CC=CC2=NCCN12 107120308 573353904 /nfs/dbraw/zinc/35/39/04/573353904.db2.gz JYBFUGMYDWQXJW-UHFFFAOYSA-N -1 3 164.164 0.239 10 0 ACAEHM C/C=C\c1nnc(C[C@@H](N)C(=O)[O-])o1 308361897 573354072 /nfs/dbraw/zinc/35/40/72/573354072.db2.gz HEXHYLFAYWLMFL-RLUJCOFPSA-N -1 3 197.194 0.057 10 0 ACAEHM CN1CC[C@@](F)(CC(=O)[O-])C1 107119941 573354165 /nfs/dbraw/zinc/35/41/65/573354165.db2.gz UWYQTYKJMIKGBC-SSDOTTSWSA-N -1 3 161.176 0.505 10 0 ACAEHM CN[C@@H](CO)c1ccc([O-])cc1F 238369101 573359258 /nfs/dbraw/zinc/35/92/58/573359258.db2.gz XTMNNVQBKAPFBM-VIFPVBQESA-N -1 3 185.198 0.784 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@@H](C)N1CC(C)(O)C1 86310776 573359347 /nfs/dbraw/zinc/35/93/47/573359347.db2.gz SEMOMAUQOQLNTK-RNFRBKRXSA-N -1 3 187.239 0.162 10 0 ACAEHM Cc1cc(C(=O)[O-])cnc1CN 258007790 573363891 /nfs/dbraw/zinc/36/38/91/573363891.db2.gz MLJAPKYLZYWNMO-UHFFFAOYSA-N -1 3 166.180 0.547 10 0 ACAEHM CCc1nc2c(=O)[n-]cnc2[nH]1 117730667 573364083 /nfs/dbraw/zinc/36/40/83/573364083.db2.gz APORLFLUGRLJBM-UHFFFAOYSA-N -1 3 164.168 0.209 10 0 ACAEHM COc1ccc2c(c1F)C(=O)C(=O)[N-]2 238362212 573364104 /nfs/dbraw/zinc/36/41/04/573364104.db2.gz AMEORFGEINBCEC-UHFFFAOYSA-N -1 3 195.149 0.969 10 0 ACAEHM CN1CCC(F)(CC(=O)[O-])CC1 107125127 573365437 /nfs/dbraw/zinc/36/54/37/573365437.db2.gz HBAZTYGKMVNWEP-UHFFFAOYSA-N -1 3 175.203 0.895 10 0 ACAEHM COc1cccc(C(=O)[N-]C(C)=O)c1 238362204 573365604 /nfs/dbraw/zinc/36/56/04/573365604.db2.gz KDCZZMMCVHUAAP-UHFFFAOYSA-N -1 3 193.202 0.972 10 0 ACAEHM COCc1ccc(C(=O)CN)cc1[O-] 258008692 573365710 /nfs/dbraw/zinc/36/57/10/573365710.db2.gz HEIVXXBCVIGNDF-UHFFFAOYSA-N -1 3 195.218 0.680 10 0 ACAEHM CN1CCC[C@@](F)(CC(=O)[O-])C1 107125122 573365947 /nfs/dbraw/zinc/36/59/47/573365947.db2.gz LLLPZMGLGCMIHI-MRVPVSSYSA-N -1 3 175.203 0.895 10 0 ACAEHM COC(=O)c1cc(=O)c(C)c[n-]1 238371523 573373267 /nfs/dbraw/zinc/37/32/67/573373267.db2.gz KJSJYFKILLEWDY-UHFFFAOYSA-N -1 3 167.164 0.882 10 0 ACAEHM CCOC(=O)c1c[n-]n(CC)c1=O 133069741 573373280 /nfs/dbraw/zinc/37/32/80/573373280.db2.gz TURXQZLLIDBNAM-ZCFIWIBFSA-N -1 3 184.195 0.014 10 0 ACAEHM CN(C)CCc1cc(C(=O)[O-])cnn1 258014141 573374162 /nfs/dbraw/zinc/37/41/62/573374162.db2.gz RCUXTCFCQKDZSN-UHFFFAOYSA-N -1 3 195.222 0.279 10 0 ACAEHM CCc1[nH]c2c(c1C(=O)[O-])CNCC2 107137304 573374400 /nfs/dbraw/zinc/37/44/00/573374400.db2.gz ZFGPJLZBQNINMQ-UHFFFAOYSA-N -1 3 194.234 0.921 10 0 ACAEHM CCCn1[n-]cc(C(=O)OCC)c1=O 133070979 573374522 /nfs/dbraw/zinc/37/45/22/573374522.db2.gz HPUUDIGKBRXNET-SSDOTTSWSA-N -1 3 198.222 0.404 10 0 ACAEHM CCOC(=O)c1c[n-]n(CC)c1=O 133069914 573374825 /nfs/dbraw/zinc/37/48/25/573374825.db2.gz TURXQZLLIDBNAM-LURJTMIESA-N -1 3 184.195 0.014 10 0 ACAEHM CC[C@H](C)n1[n-]c(C)c(CN)c1=O 117915099 573375009 /nfs/dbraw/zinc/37/50/09/573375009.db2.gz TUTGPPGKEUIEAY-POYBYMJQSA-N -1 3 183.255 0.578 10 0 ACAEHM COCCO[N-]C(=O)C[C@H]1C[C@H]1C 308378215 573378570 /nfs/dbraw/zinc/37/85/70/573378570.db2.gz TXACEUXRYSJCBD-HTQZYQBOSA-N -1 3 187.239 0.727 10 0 ACAEHM Cn1cc2c(=O)[nH]c(=S)[n-]c2n1 117960616 573378571 /nfs/dbraw/zinc/37/85/71/573378571.db2.gz AYFMQSOGTZITPI-UHFFFAOYSA-N -1 3 182.208 0.319 10 0 ACAEHM N[C@@H]1CCCc2c(C(=O)[O-])ncn21 258018795 573378572 /nfs/dbraw/zinc/37/85/72/573378572.db2.gz AGPDAXBSSWFZNB-LURJTMIESA-N -1 3 181.195 0.375 10 0 ACAEHM Cc1[n-]n(C(C)(C)C)c(=O)c1CN 117914969 573378682 /nfs/dbraw/zinc/37/86/82/573378682.db2.gz MKMFVEAPCPGNEO-SSDOTTSWSA-N -1 3 183.255 0.578 10 0 ACAEHM CC(C)OC[C@@H](N)c1nc(=O)o[n-]1 129849959 573393677 /nfs/dbraw/zinc/39/36/77/573393677.db2.gz KSHCBEMNWANVFH-RXMQYKEDSA-N -1 3 187.199 0.200 10 0 ACAEHM CCN[C@H](CC(=O)[O-])c1cn(C)cn1 308569954 573395230 /nfs/dbraw/zinc/39/52/30/573395230.db2.gz JPRNBVTXBBNDHZ-SSDOTTSWSA-N -1 3 197.238 0.545 10 0 ACAEHM COc1ccncc1[C@@H](N)CC(=O)[O-] 308570733 573395532 /nfs/dbraw/zinc/39/55/32/573395532.db2.gz DXGNYJXUGOBPSG-ZETCQYMHSA-N -1 3 196.206 0.565 10 0 ACAEHM CCCOC[C@@H](N)c1nc(=O)o[n-]1 129839908 573396011 /nfs/dbraw/zinc/39/60/11/573396011.db2.gz KFUFNONNUVNIBP-RXMQYKEDSA-N -1 3 187.199 0.202 10 0 ACAEHM O=C([O-])c1c[nH]c2c(c1=O)CCNC2 257810365 573396267 /nfs/dbraw/zinc/39/62/67/573396267.db2.gz AHZKRRSMEMJDSL-UHFFFAOYSA-N -1 3 194.190 0.131 10 0 ACAEHM CC1(C)CCc2nc[n-]c(=O)c21 118469831 573401238 /nfs/dbraw/zinc/40/12/38/573401238.db2.gz QPMJVFFQXRKGAK-UHFFFAOYSA-N -1 3 164.208 0.994 10 0 ACAEHM CC(C)(C)c1cc([C@H](N)C(=O)[O-])n[nH]1 107187635 573404969 /nfs/dbraw/zinc/40/49/69/573404969.db2.gz LKIXMQHRKHIVKK-ZETCQYMHSA-N -1 3 197.238 0.792 10 0 ACAEHM CO[N-]C(=O)[C@@H]1CCSC1 83116836 573405367 /nfs/dbraw/zinc/40/53/67/573405367.db2.gz FKXJOSBDPMNTMJ-RXMQYKEDSA-N -1 3 161.226 0.417 10 0 ACAEHM CC[C@H](C)[C@@H](N)C(=O)[N-]OC 83116536 573405599 /nfs/dbraw/zinc/40/55/99/573405599.db2.gz YFUFDCXXRDXWOT-NTSWFWBYSA-N -1 3 160.217 0.037 10 0 ACAEHM CC(C)(C)c1cc([C@@H](N)C(=O)[O-])n[nH]1 107187638 573405778 /nfs/dbraw/zinc/40/57/78/573405778.db2.gz LKIXMQHRKHIVKK-SSDOTTSWSA-N -1 3 197.238 0.792 10 0 ACAEHM CC[C@@H](C)[C@@H](N)C(=O)[N-]OC 83116535 573407914 /nfs/dbraw/zinc/40/79/14/573407914.db2.gz YFUFDCXXRDXWOT-PHDIDXHHSA-N -1 3 160.217 0.037 10 0 ACAEHM Nc1cc(=O)[n-]c(C2CCC2)n1 83120162 573412078 /nfs/dbraw/zinc/41/20/78/573412078.db2.gz MKTRYOSNFKFJBF-UHFFFAOYSA-N -1 3 165.196 0.620 10 0 ACAEHM CS[C@@H](C)C[C@@H]1NC(=O)[N-]C1=O 238383810 573414961 /nfs/dbraw/zinc/41/49/61/573414961.db2.gz CACVIJSFPQBUCC-WHFBIAKZSA-N -1 3 188.252 0.336 10 0 ACAEHM CC1(C)NCc2c1[n-]oc2=O 107219593 573416198 /nfs/dbraw/zinc/41/61/98/573416198.db2.gz CHVDIVAGKYCYQR-UHFFFAOYSA-N -1 3 154.169 0.719 10 0 ACAEHM CCC(C)(C)NCc1nn(C)c(=O)[n-]1 308568374 573418619 /nfs/dbraw/zinc/41/86/19/573418619.db2.gz BIKABJYJWURCQP-UHFFFAOYSA-N -1 3 198.270 0.387 10 0 ACAEHM C[C@H]1NCCc2c1[n-]oc2=O 107219586 573418646 /nfs/dbraw/zinc/41/86/46/573418646.db2.gz HEXZRBOFJFFQCJ-SCSAIBSYSA-N -1 3 154.169 0.587 10 0 ACAEHM C[C@@H]1c2c([n-]oc2=O)CN1C 107219598 573418891 /nfs/dbraw/zinc/41/88/91/573418891.db2.gz KOLIGNSPVIPYMY-SCSAIBSYSA-N -1 3 154.169 0.474 10 0 ACAEHM CN(C)[C@@H](c1cc[nH]c1)[C@@H](N)C(=O)[O-] 259444923 573418978 /nfs/dbraw/zinc/41/89/78/573418978.db2.gz IYTDYEAQBVZHTC-SFYZADRCSA-N -1 3 197.238 0.029 10 0 ACAEHM C[C@H]1c2c(nc[n-]c2=O)CN1C 107221548 573423198 /nfs/dbraw/zinc/42/31/98/573423198.db2.gz OTYJHMCWFRMMMU-YFKPBYRVSA-N -1 3 165.196 0.689 10 0 ACAEHM C[C@H]1c2nc[n-]c(=O)c2CN1C 107221558 573423312 /nfs/dbraw/zinc/42/33/12/573423312.db2.gz SLRWJNGSFVSKFI-YFKPBYRVSA-N -1 3 165.196 0.689 10 0 ACAEHM CCn1nccc1[C@H](N)CCC(=O)[O-] 214885848 573423415 /nfs/dbraw/zinc/42/34/15/573423415.db2.gz SMSWHFACQRWIGW-SSDOTTSWSA-N -1 3 197.238 0.768 10 0 ACAEHM Nc1cc([O-])ccc1C(=O)CCO 257813156 573437002 /nfs/dbraw/zinc/43/70/02/573437002.db2.gz BZOIQICHVWCPRG-UHFFFAOYSA-N -1 3 181.191 0.540 10 0 ACAEHM Cc1c(N)[n-]n(CC(F)(F)F)c1=O 238396458 573437095 /nfs/dbraw/zinc/43/70/95/573437095.db2.gz PTHKEEQXCNPVAL-GSVOUGTGSA-N -1 3 195.144 0.299 10 0 ACAEHM CCc1nc2c(c(=O)[n-]1)C[C@@H](C)NC2 257813635 573440509 /nfs/dbraw/zinc/44/05/09/573440509.db2.gz CGNMWAMMJZPVIW-ZCFIWIBFSA-N -1 3 193.250 0.779 10 0 ACAEHM Cc1cc(C(=O)CN)cc([O-])c1F 258021676 573440529 /nfs/dbraw/zinc/44/05/29/573440529.db2.gz IGZAPIGMGOETAZ-UHFFFAOYSA-N -1 3 183.182 0.981 10 0 ACAEHM CO[C@H](C)c1cc(=O)[n-]c(N)n1 238396938 573443246 /nfs/dbraw/zinc/44/32/46/573443246.db2.gz CNIZXFDFYOFTFQ-SCSAIBSYSA-N -1 3 169.184 0.472 10 0 ACAEHM CCC[C@@H]1CO[C@@H](C(=O)[O-])CN1 257816189 573445888 /nfs/dbraw/zinc/44/58/88/573445888.db2.gz DBCODDCXIRSKNK-RNFRBKRXSA-N -1 3 173.212 0.228 10 0 ACAEHM Cc1cc(N)nc(N[C@H](C)C(=O)[O-])n1 238406156 573452021 /nfs/dbraw/zinc/45/20/21/573452021.db2.gz QMYAFRQZJOQSSM-RXMQYKEDSA-N -1 3 196.210 0.252 10 0 ACAEHM CCCC[C@@]1(C(=O)[O-])COCCN1 257817380 573454533 /nfs/dbraw/zinc/45/45/33/573454533.db2.gz DQOCMODSSZOAKP-VIFPVBQESA-N -1 3 187.239 0.620 10 0 ACAEHM Cc1c([C@@H](N)CCC(=O)[O-])ncn1C 214023541 571704345 /nfs/dbraw/zinc/70/43/45/571704345.db2.gz SNUAWJJGKYLJNW-ZETCQYMHSA-N -1 3 197.238 0.593 10 0 ACAEHM CC[C@@H](C)Oc1cc(=O)[n-]cn1 233853912 571745804 /nfs/dbraw/zinc/74/58/04/571745804.db2.gz UWYRDYZMMXYUBB-ZCFIWIBFSA-N -1 3 168.196 0.947 10 0 ACAEHM COC(N)=NC(=O)[N-]C(F)(F)F 142664062 573457039 /nfs/dbraw/zinc/45/70/39/573457039.db2.gz DCXJWEMIGLQOLH-UHFFFAOYSA-N -1 3 185.105 0.387 10 0 ACAEHM CN(C)Cc1nccc(C(=O)[O-])c1O 39207511 571909228 /nfs/dbraw/zinc/90/92/28/571909228.db2.gz FQTJKVDNGPYOMD-UHFFFAOYSA-N -1 3 196.206 0.547 10 0 ACAEHM O=C1[N-]C(=O)[C@@]2(CCC[C@@H]2F)N1 140586044 571954307 /nfs/dbraw/zinc/95/43/07/571954307.db2.gz BXJUDABRYKMTEP-FFWSUHOLSA-N -1 3 172.159 0.087 10 0 ACAEHM COc1cc2occ([O-])c2cc1O 32221429 571973055 /nfs/dbraw/zinc/97/30/55/571973055.db2.gz UTVBOPVLGPAQGV-UHFFFAOYSA-N -1 3 180.159 0.976 10 0 ACAEHM COc1cc(F)ccc1[C@@H](N)C(=O)[O-] 75068330 573471976 /nfs/dbraw/zinc/47/19/76/573471976.db2.gz VRHRVGRXJLJIIR-MRVPVSSYSA-N -1 3 199.181 0.919 10 0 ACAEHM C[C@@H](NC[C@@H](N)C(=O)[O-])c1ccco1 81122515 571978137 /nfs/dbraw/zinc/97/81/37/571978137.db2.gz ZVICKCWLJKMZGA-RNFRBKRXSA-N -1 3 198.222 0.342 10 0 ACAEHM O=c1cncc2cncc-2[n-]1 139903078 571989216 /nfs/dbraw/zinc/98/92/16/571989216.db2.gz HRFRYDXDFDAFTE-UHFFFAOYSA-N -1 3 147.137 0.270 10 0 ACAEHM C[C@@H]1C[C@H](N[C@H](C)c2nnn[n-]2)CO1 401926663 572002524 /nfs/dbraw/zinc/00/25/24/572002524.db2.gz SAHNTFBUHNSINH-QYNIQEEDSA-N -1 3 197.242 0.028 10 0 ACAEHM Cc1nn(C)cc1[N-]S(C)(=O)=O 14248782 572002542 /nfs/dbraw/zinc/00/25/42/572002542.db2.gz LNMBKFPCGDSQID-UHFFFAOYSA-N -1 3 189.240 0.100 10 0 ACAEHM C[C@@H]1C[C@H](N[C@H](C)c2nn[n-]n2)CO1 401926663 572002522 /nfs/dbraw/zinc/00/25/22/572002522.db2.gz SAHNTFBUHNSINH-QYNIQEEDSA-N -1 3 197.242 0.028 10 0 ACAEHM CCc1c[nH]c([C@@H](N)CC(=O)[O-])n1 259106538 573485182 /nfs/dbraw/zinc/48/51/82/573485182.db2.gz OPPUTVIVXBLXDW-LURJTMIESA-N -1 3 183.211 0.447 10 0 ACAEHM O=c1[n-]ccnc1OC1CC1 713200720 572023767 /nfs/dbraw/zinc/02/37/67/572023767.db2.gz QSYUDABOEUQGDR-UHFFFAOYSA-N -1 3 152.153 0.311 10 0 ACAEHM CCC(C)(C)OC([O-])=NC(N)=O 33640859 572027894 /nfs/dbraw/zinc/02/78/94/572027894.db2.gz HSAHGRJUNSBXSB-UHFFFAOYSA-N -1 3 174.200 0.980 10 0 ACAEHM CCC(C)(C)OC(=O)N=C(N)[O-] 33640859 572027897 /nfs/dbraw/zinc/02/78/97/572027897.db2.gz HSAHGRJUNSBXSB-UHFFFAOYSA-N -1 3 174.200 0.980 10 0 ACAEHM CCC(C)(C)OC(=O)[N-]C(N)=O 33640859 572027898 /nfs/dbraw/zinc/02/78/98/572027898.db2.gz HSAHGRJUNSBXSB-UHFFFAOYSA-N -1 3 174.200 0.980 10 0 ACAEHM COC([S-])=NC(C)=O 33840214 572036127 /nfs/dbraw/zinc/03/61/27/572036127.db2.gz JMKHFRWHKOMIKM-UHFFFAOYSA-N -1 3 133.172 0.054 10 0 ACAEHM COC(=S)[N-]C(C)=O 33840214 572036128 /nfs/dbraw/zinc/03/61/28/572036128.db2.gz JMKHFRWHKOMIKM-UHFFFAOYSA-N -1 3 133.172 0.054 10 0 ACAEHM COC([O-])=NC(=O)NC(C)(C)C 238418036 573498315 /nfs/dbraw/zinc/49/83/15/573498315.db2.gz VMHJUHCUOPIFGC-UHFFFAOYSA-N -1 3 174.200 0.851 10 0 ACAEHM COC(=O)N=C([O-])NC(C)(C)C 238418036 573498320 /nfs/dbraw/zinc/49/83/20/573498320.db2.gz VMHJUHCUOPIFGC-UHFFFAOYSA-N -1 3 174.200 0.851 10 0 ACAEHM COC(=O)[N-]C(=O)NC(C)(C)C 238418036 573498327 /nfs/dbraw/zinc/49/83/27/573498327.db2.gz VMHJUHCUOPIFGC-UHFFFAOYSA-N -1 3 174.200 0.851 10 0 ACAEHM COc1ncc([O-])cc1C=O 238419924 573505983 /nfs/dbraw/zinc/50/59/83/573505983.db2.gz DJBIGOABNHRDPT-UHFFFAOYSA-N -1 3 153.137 0.608 10 0 ACAEHM CO[N-]C(=O)C[C@H](O)CC(C)(C)C 308399964 573506095 /nfs/dbraw/zinc/50/60/95/573506095.db2.gz GLZHMCPARPVKJG-ZETCQYMHSA-N -1 3 189.255 0.851 10 0 ACAEHM CO[N-]C(=O)C[C@@H](O)CC(C)(C)C 308399962 573506455 /nfs/dbraw/zinc/50/64/55/573506455.db2.gz GLZHMCPARPVKJG-SSDOTTSWSA-N -1 3 189.255 0.851 10 0 ACAEHM CNc1c[n-]n(C)c1=O 107323756 573507296 /nfs/dbraw/zinc/50/72/96/573507296.db2.gz WSOZXJMAPVTVLJ-UHFFFAOYSA-N -1 3 127.147 0.167 10 0 ACAEHM COc1cc([C@H](N)C(=O)[O-])c[nH]1 238423220 573512173 /nfs/dbraw/zinc/51/21/73/573512173.db2.gz GNIRSAGHVLJRNS-LURJTMIESA-N -1 3 170.168 0.108 10 0 ACAEHM COc1cc([C@H](N)C(=O)[O-])cs1 238423371 573512214 /nfs/dbraw/zinc/51/22/14/573512214.db2.gz ZZISQKCGDKJOSB-LURJTMIESA-N -1 3 187.220 0.841 10 0 ACAEHM Nc1ccccc1-c1nncn1[O-] 141362699 572483515 /nfs/dbraw/zinc/48/35/15/572483515.db2.gz CWLZVWCWIXSCKD-UHFFFAOYSA-N -1 3 176.179 0.765 10 0 ACAEHM CC(C)n1[n-]cc(CN)c1=O 107326483 573513945 /nfs/dbraw/zinc/51/39/45/573513945.db2.gz QOJBEEQJQXDDEF-UHFFFAOYSA-N -1 3 155.201 0.216 10 0 ACAEHM CN(C)CCc1nc(C=O)cc(=O)[n-]1 308610853 573514010 /nfs/dbraw/zinc/51/40/10/573514010.db2.gz QPNHDDBFZLNIEB-UHFFFAOYSA-N -1 3 195.222 0.099 10 0 ACAEHM CC(=O)N1CCc2nc[n-]c(=O)c2C1 257821942 573514066 /nfs/dbraw/zinc/51/40/66/573514066.db2.gz GEDYJZOKBLIDBV-UHFFFAOYSA-N -1 3 193.206 0.087 10 0 ACAEHM COc1cc2occ([O-])c2cc1N 714116290 572637127 /nfs/dbraw/zinc/63/71/27/572637127.db2.gz WNOZMJOYEVFQEB-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM CC(C)NCc1cnc(C(=O)[O-])cn1 257828056 573530492 /nfs/dbraw/zinc/53/04/92/573530492.db2.gz IFKWTXMJGMJKEE-UHFFFAOYSA-N -1 3 195.222 0.673 10 0 ACAEHM O=C([O-])/C=C/NCC12CCN(CC1)C2 715857892 573530552 /nfs/dbraw/zinc/53/05/52/573530552.db2.gz SEISPACTKLHBLC-DAFODLJHSA-N -1 3 196.250 0.270 10 0 ACAEHM NCc1c(=O)[n-]nc2ccccc12 107334164 573531355 /nfs/dbraw/zinc/53/13/55/573531355.db2.gz NOGSQILXPCOXTQ-UHFFFAOYSA-N -1 3 175.191 0.794 10 0 ACAEHM O=C([O-])CCCCNC1COC1 236416724 572680617 /nfs/dbraw/zinc/68/06/17/572680617.db2.gz JJPWONSHFDRZKA-UHFFFAOYSA-N -1 3 173.212 0.230 10 0 ACAEHM CN(C)[C@@H](c1ccc[nH]1)[C@@H](N)C(=O)[O-] 259494123 573535486 /nfs/dbraw/zinc/53/54/86/573535486.db2.gz LIUOZXBCIDXORN-SFYZADRCSA-N -1 3 197.238 0.029 10 0 ACAEHM CN(C)[C@H](c1ccc[nH]1)[C@@H](N)C(=O)[O-] 259494121 573535546 /nfs/dbraw/zinc/53/55/46/573535546.db2.gz LIUOZXBCIDXORN-HTQZYQBOSA-N -1 3 197.238 0.029 10 0 ACAEHM Cn1[n-]c2c(C=O)cccc2c1=O 257828622 573535710 /nfs/dbraw/zinc/53/57/10/573535710.db2.gz IMNFNSBGHPNNNK-UHFFFAOYSA-N -1 3 176.175 0.679 10 0 ACAEHM O=c1[nH]c(Cl)ccc1[O-] 198264846 573546149 /nfs/dbraw/zinc/54/61/49/573546149.db2.gz NSCKQMGUZSJNII-UHFFFAOYSA-N -1 3 145.545 0.734 10 0 ACAEHM COc1coc([C@@H](N)CC(=O)[O-])c1 308111238 572760228 /nfs/dbraw/zinc/76/02/28/572760228.db2.gz XLEYLMZFSMWPOO-LURJTMIESA-N -1 3 185.179 0.763 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](F)C1CCCC1 257825612 573549293 /nfs/dbraw/zinc/54/92/93/573549293.db2.gz HEQJKACCKJJGAG-RNFRBKRXSA-N -1 3 175.203 0.927 10 0 ACAEHM CCC[C@@H](OC)[C@@H](N)C(=O)[O-] 238262784 573549420 /nfs/dbraw/zinc/54/94/20/573549420.db2.gz QDWNZGOFERJDQK-PHDIDXHHSA-N -1 3 161.201 0.213 10 0 ACAEHM CCc1cc(=O)[n-]c([C@@H](N)C(C)C)n1 70948217 572761297 /nfs/dbraw/zinc/76/12/97/572761297.db2.gz DOXDDNMLYMXLHC-VIFPVBQESA-N -1 3 195.266 0.988 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](F)C1CCCC1 257825614 573549452 /nfs/dbraw/zinc/54/94/52/573549452.db2.gz HEQJKACCKJJGAG-RQJHMYQMSA-N -1 3 175.203 0.927 10 0 ACAEHM COc1cc(C=O)c(CN)cc1[O-] 258060261 573556985 /nfs/dbraw/zinc/55/69/85/573556985.db2.gz SLMBDEXPQMRODE-UHFFFAOYSA-N -1 3 181.191 0.672 10 0 ACAEHM COc1c([O-])cncc1C=O 238438892 573557199 /nfs/dbraw/zinc/55/71/99/573557199.db2.gz KGQORMRYKDUKBU-UHFFFAOYSA-N -1 3 153.137 0.608 10 0 ACAEHM [O-]c1cc(F)ccc1OCCO 145195162 573559642 /nfs/dbraw/zinc/55/96/42/573559642.db2.gz ZTRYWPPYCLKJFH-UHFFFAOYSA-N -1 3 172.155 0.902 10 0 ACAEHM O=C([O-])c1ccoc1CNCCCO 236493937 572785437 /nfs/dbraw/zinc/78/54/37/572785437.db2.gz XRPCNMZCTHTSIY-UHFFFAOYSA-N -1 3 199.206 0.450 10 0 ACAEHM CN(/C=C\C(=O)[O-])CCCCCO 308148499 572839815 /nfs/dbraw/zinc/83/98/15/572839815.db2.gz FKPROUAMAXSKCX-ALCCZGGFSA-N -1 3 187.239 0.679 10 0 ACAEHM CC(=O)CCN1CCC=C(C(=O)[O-])C1 75420137 572844159 /nfs/dbraw/zinc/84/41/59/572844159.db2.gz OXDQJPAXEDQQOH-UHFFFAOYSA-N -1 3 197.234 0.682 10 0 ACAEHM CO[N-]C(=O)CCOCC1CC1 307966708 572868576 /nfs/dbraw/zinc/86/85/76/572868576.db2.gz CKDKNQFBGIXEKG-UHFFFAOYSA-N -1 3 173.212 0.481 10 0 ACAEHM COc1cc(=O)[n-]c(CCCO)n1 257831123 573565305 /nfs/dbraw/zinc/56/53/05/573565305.db2.gz JMQWVYMZGHOFDJ-UHFFFAOYSA-N -1 3 184.195 0.116 10 0 ACAEHM C[C@H]1Oc2ccoc2[N-]C1=O 75595222 572892121 /nfs/dbraw/zinc/89/21/21/572892121.db2.gz ZHNGBXNLRJLDFK-SCSAIBSYSA-N -1 3 153.137 0.999 10 0 ACAEHM Cc1nc(-c2[n-]nnc2C=O)cn1C 75616733 572889009 /nfs/dbraw/zinc/88/90/09/572889009.db2.gz AHOJERREXNIAJC-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1nc(-c2nn[n-]c2C=O)cn1C 75616733 572889012 /nfs/dbraw/zinc/88/90/12/572889012.db2.gz AHOJERREXNIAJC-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1nc(-c2n[n-]nc2C=O)cn1C 75616733 572889017 /nfs/dbraw/zinc/88/90/17/572889017.db2.gz AHOJERREXNIAJC-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1ncoc1-c1[n-]nnc1C=O 75616800 572889870 /nfs/dbraw/zinc/88/98/70/572889870.db2.gz MUQXTFAGFAHVDE-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1ncoc1-c1nn[n-]c1C=O 75616800 572889874 /nfs/dbraw/zinc/88/98/74/572889874.db2.gz MUQXTFAGFAHVDE-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1ncoc1-c1n[n-]nc1C=O 75616800 572889878 /nfs/dbraw/zinc/88/98/78/572889878.db2.gz MUQXTFAGFAHVDE-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cnc(C)o1 75615294 572889952 /nfs/dbraw/zinc/88/99/52/572889952.db2.gz QOZTYNQTJHNBAZ-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cnc(C)o1 75615294 572889956 /nfs/dbraw/zinc/88/99/56/572889956.db2.gz QOZTYNQTJHNBAZ-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cccnn1 75615510 572890005 /nfs/dbraw/zinc/89/00/05/572890005.db2.gz IBDVJYPZBXKYNW-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cccnn1 75615510 572890009 /nfs/dbraw/zinc/89/00/09/572890009.db2.gz IBDVJYPZBXKYNW-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cccnn1 75615510 572890012 /nfs/dbraw/zinc/89/00/12/572890012.db2.gz IBDVJYPZBXKYNW-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM O=Cc1nn[n-]c1-c1ncns1 75616834 572890049 /nfs/dbraw/zinc/89/00/49/572890049.db2.gz DFOYJOJGVJSBDV-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM O=Cc1[n-]nnc1-c1ncns1 75616834 572890053 /nfs/dbraw/zinc/89/00/53/572890053.db2.gz DFOYJOJGVJSBDV-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM O=Cc1n[n-]nc1-c1ncns1 75616834 572890054 /nfs/dbraw/zinc/89/00/54/572890054.db2.gz DFOYJOJGVJSBDV-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM O=Cc1nn[n-]c1-c1nccs1 75616745 572890063 /nfs/dbraw/zinc/89/00/63/572890063.db2.gz WQBOKHZDVITVFB-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1[n-]nnc1-c1nccs1 75616745 572890066 /nfs/dbraw/zinc/89/00/66/572890066.db2.gz WQBOKHZDVITVFB-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1n[n-]nc1-c1nccs1 75616745 572890070 /nfs/dbraw/zinc/89/00/70/572890070.db2.gz WQBOKHZDVITVFB-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM Cc1cncc(-c2n[n-]nc2C=O)c1 75616956 572890092 /nfs/dbraw/zinc/89/00/92/572890092.db2.gz WEPIAXFAKKAVLI-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM CO[N-]C(=O)CN(C)CC1CC1 307970124 572890100 /nfs/dbraw/zinc/89/01/00/572890100.db2.gz GMCQUIYJYITQLW-UHFFFAOYSA-N -1 3 172.228 0.006 10 0 ACAEHM Cc1nccnc1-c1[n-]nnc1C=O 75617019 572890105 /nfs/dbraw/zinc/89/01/05/572890105.db2.gz CMRAFTYHPRXBMI-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1nccnc1-c1nn[n-]c1C=O 75617019 572890110 /nfs/dbraw/zinc/89/01/10/572890110.db2.gz CMRAFTYHPRXBMI-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1nccnc1-c1n[n-]nc1C=O 75617019 572890113 /nfs/dbraw/zinc/89/01/13/572890113.db2.gz CMRAFTYHPRXBMI-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM CC(C)[C@H](C)[C@@H](O)[C@@H](N)C(=O)[O-] 118823689 572892011 /nfs/dbraw/zinc/89/20/11/572892011.db2.gz NKKOLEVZZNJNRE-RRKCRQDMSA-N -1 3 175.228 0.051 10 0 ACAEHM CC(C)[C@@H](C)[C@@H](O)[C@@H](N)C(=O)[O-] 118823688 572892111 /nfs/dbraw/zinc/89/21/11/572892111.db2.gz NKKOLEVZZNJNRE-FSDSQADBSA-N -1 3 175.228 0.051 10 0 ACAEHM CC1CN([C@@H]2COC[C@H]2C(=O)[O-])C1 86686794 573572935 /nfs/dbraw/zinc/57/29/35/573572935.db2.gz CERDSOLMUGZDLU-HTQZYQBOSA-N -1 3 185.223 0.038 10 0 ACAEHM CCC1CN([C@H]2COC[C@H]2C(=O)[O-])C1 86686822 573572965 /nfs/dbraw/zinc/57/29/65/573572965.db2.gz GOWJOHNIWJCPDE-BDAKNGLRSA-N -1 3 199.250 0.428 10 0 ACAEHM O=C([O-])[C@H]1COC[C@@H]1N1CC2(CC2)C1 86686867 573572983 /nfs/dbraw/zinc/57/29/83/573572983.db2.gz YHVSCNVAMDHTIT-YUMQZZPRSA-N -1 3 197.234 0.182 10 0 ACAEHM Cn1nnc(-c2ccccc2[O-])c1N 257829730 573573049 /nfs/dbraw/zinc/57/30/49/573573049.db2.gz IVALHSHAUXRGCL-UHFFFAOYSA-N -1 3 190.206 0.770 10 0 ACAEHM CC1(C)CN(C[C@](C)(O)C(=O)[O-])C1 86686701 573573114 /nfs/dbraw/zinc/57/31/14/573573114.db2.gz GQGOCODVQCPVRX-VIFPVBQESA-N -1 3 187.239 0.164 10 0 ACAEHM CC1(C)CN([C@]2(C(=O)[O-])CCOC2)C1 86685766 573573136 /nfs/dbraw/zinc/57/31/36/573573136.db2.gz WNEXHZHLXONEMY-SNVBAGLBSA-N -1 3 199.250 0.572 10 0 ACAEHM C[C@H](C(=O)[O-])[C@H](N)c1ccccn1 57936284 572937827 /nfs/dbraw/zinc/93/78/27/572937827.db2.gz ZMVIMEIXRPYVMS-XPUUQOCRSA-N -1 3 180.207 0.802 10 0 ACAEHM Cc1oc(C)c([C@H](N)CN)c1C(=O)[O-] 713782277 572937838 /nfs/dbraw/zinc/93/78/38/572937838.db2.gz ZSMQRCLWTCHKSG-ZCFIWIBFSA-N -1 3 198.222 0.553 10 0 ACAEHM C[C@H](C(=O)[O-])[C@@H](N)c1ccccn1 57936296 572937874 /nfs/dbraw/zinc/93/78/74/572937874.db2.gz ZMVIMEIXRPYVMS-POYBYMJQSA-N -1 3 180.207 0.802 10 0 ACAEHM C[C@H](O)c1n[n-]c(Cl)n1 238445009 573574904 /nfs/dbraw/zinc/57/49/04/573574904.db2.gz YNRMFGXMLXCVBP-REOHCLBHSA-N -1 3 147.565 0.511 10 0 ACAEHM C[C@H](O)c1nnc(Cl)[n-]1 238445009 573574909 /nfs/dbraw/zinc/57/49/09/573574909.db2.gz YNRMFGXMLXCVBP-REOHCLBHSA-N -1 3 147.565 0.511 10 0 ACAEHM C[C@H](O)c1nc(Cl)n[n-]1 238445009 573574916 /nfs/dbraw/zinc/57/49/16/573574916.db2.gz YNRMFGXMLXCVBP-REOHCLBHSA-N -1 3 147.565 0.511 10 0 ACAEHM CN(C)CCNc1ccc(C(=O)[O-])o1 50907857 573576667 /nfs/dbraw/zinc/57/66/67/573576667.db2.gz NNFPLCIUWYNKOU-UHFFFAOYSA-N -1 3 198.222 0.951 10 0 ACAEHM CN[C@H](C(=O)[O-])c1ccnn1C1CC1 76172778 572950193 /nfs/dbraw/zinc/95/01/93/572950193.db2.gz KJVKBBHKTNYOFD-QMMMGPOBSA-N -1 3 195.222 0.563 10 0 ACAEHM COc1c[nH]c([C@@H](N)C(=O)[O-])c1 238442559 573583615 /nfs/dbraw/zinc/58/36/15/573583615.db2.gz YJWZOCYGDVFTKR-ZCFIWIBFSA-N -1 3 170.168 0.108 10 0 ACAEHM CN[C@H](CC(=O)[O-])c1cnn(C)c1C 86553303 572960993 /nfs/dbraw/zinc/96/09/93/572960993.db2.gz QQTPTTFQSRJNPI-MRVPVSSYSA-N -1 3 197.238 0.464 10 0 ACAEHM CC(C)C[C@@H]1COC[C@H](C(=O)[O-])N1 257922272 572998920 /nfs/dbraw/zinc/99/89/20/572998920.db2.gz RPRSSWOLQRBZCM-HTQZYQBOSA-N -1 3 187.239 0.474 10 0 ACAEHM O=C([O-])COCCN1CCCC1 86658712 572969758 /nfs/dbraw/zinc/96/97/58/572969758.db2.gz LJRCICJPJZVYCQ-UHFFFAOYSA-N -1 3 173.212 0.183 10 0 ACAEHM CNc1cc(=O)[n-]c(C2CC2)n1 87909292 572998691 /nfs/dbraw/zinc/99/86/91/572998691.db2.gz NGZCUKDQYJIKGQ-UHFFFAOYSA-N -1 3 165.196 0.689 10 0 ACAEHM C[C@H](O)c1ccc([C@@H](N)C(=O)[O-])cc1 258209666 572998706 /nfs/dbraw/zinc/99/87/06/572998706.db2.gz ZDZPLBPJEXWIPM-IMTBSYHQSA-N -1 3 195.218 0.824 10 0 ACAEHM CC(C)(C)c1nc(NN)cc(=O)[n-]1 87917009 572999069 /nfs/dbraw/zinc/99/90/69/572999069.db2.gz VPEBYWGAJTVSCN-UHFFFAOYSA-N -1 3 182.227 0.353 10 0 ACAEHM COc1nc(F)c(F)[n-]c1=NN 104543053 572999889 /nfs/dbraw/zinc/99/98/89/572999889.db2.gz AOKAPPJVLNXOEH-UHFFFAOYSA-N -1 3 176.126 0.049 10 0 ACAEHM CCn1ncc(CN)c1C(=O)[O-] 257918329 572999950 /nfs/dbraw/zinc/99/99/50/572999950.db2.gz NDYNFIGMSYLFNQ-UHFFFAOYSA-N -1 3 169.184 0.060 10 0 ACAEHM C[C@@H]1COCCN1[C@@H]1CC[C@@H]1C(=O)[O-] 87920294 573000305 /nfs/dbraw/zinc/00/03/05/573000305.db2.gz DMJKITZBRDNREY-HRDYMLBCSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@H](Nc1ncc[nH]1)C(=O)[O-] 141702382 573014623 /nfs/dbraw/zinc/01/46/23/573014623.db2.gz YZSOPZXHDQUUJP-BYPYZUCNSA-N -1 3 155.157 0.295 10 0 ACAEHM Cc1cnccc1[C@@](C)(N)C(=O)[O-] 104575828 573024917 /nfs/dbraw/zinc/02/49/17/573024917.db2.gz KKSLDGNFADAVBX-SECBINFHSA-N -1 3 180.207 0.649 10 0 ACAEHM C[C@]([NH3+])(C(=O)[O-])c1cncc([O-])c1 104574653 573024926 /nfs/dbraw/zinc/02/49/26/573024926.db2.gz SBSKDPLUVDFPLW-MRVPVSSYSA-N -1 3 182.179 0.046 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cncc(O)c1 104574653 573024932 /nfs/dbraw/zinc/02/49/32/573024932.db2.gz SBSKDPLUVDFPLW-MRVPVSSYSA-N -1 3 182.179 0.046 10 0 ACAEHM Nc1ccc(F)c([C@@H](N)C(=O)[O-])c1 104573844 573024960 /nfs/dbraw/zinc/02/49/60/573024960.db2.gz FCTRYQQZIKHGAB-SSDOTTSWSA-N -1 3 184.170 0.492 10 0 ACAEHM N[C@@H]1c2ccccc2O[C@@H]1C(=O)[O-] 113689444 573024752 /nfs/dbraw/zinc/02/47/52/573024752.db2.gz HUIVRCNWABHQSV-SFYZADRCSA-N -1 3 179.175 0.532 10 0 ACAEHM Cn1c(CNC2CC2)cnc1C(=O)[O-] 258202950 573025071 /nfs/dbraw/zinc/02/50/71/573025071.db2.gz OFZDOIYCYKONNZ-UHFFFAOYSA-N -1 3 195.222 0.370 10 0 ACAEHM [O-]c1cnccc1[C@H]1COCCN1 104575913 573025134 /nfs/dbraw/zinc/02/51/34/573025134.db2.gz KDLHYYLRIVEKBV-MRVPVSSYSA-N -1 3 180.207 0.448 10 0 ACAEHM NN=c1[n-]c(F)c(F)c(F)c1F 104572009 573025172 /nfs/dbraw/zinc/02/51/72/573025172.db2.gz YUQBUKYXWHENIT-UHFFFAOYSA-N -1 3 181.092 0.924 10 0 ACAEHM Cc1cc([C@@](C)(N)C(=O)[O-])ccn1 104576672 573027132 /nfs/dbraw/zinc/02/71/32/573027132.db2.gz CNEGZHLGOJCWPY-SECBINFHSA-N -1 3 180.207 0.649 10 0 ACAEHM Cc1ccc(O)cc1[C@@H](N)C(=O)[O-] 104576805 573027238 /nfs/dbraw/zinc/02/72/38/573027238.db2.gz RKIROOVFEUHWEU-MRVPVSSYSA-N -1 3 181.191 0.785 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccncc1F 104576749 573027263 /nfs/dbraw/zinc/02/72/63/573027263.db2.gz OAUVKCBQMUCKMC-QMMMGPOBSA-N -1 3 184.170 0.479 10 0 ACAEHM O=C([O-])[C@]1(C2CCC2)COCCN1 257924786 573027411 /nfs/dbraw/zinc/02/74/11/573027411.db2.gz RYTSGNINFMKHSV-SECBINFHSA-N -1 3 185.223 0.230 10 0 ACAEHM [O-]c1cnccc1[C@@H]1COCCN1 104575910 573027419 /nfs/dbraw/zinc/02/74/19/573027419.db2.gz KDLHYYLRIVEKBV-QMMMGPOBSA-N -1 3 180.207 0.448 10 0 ACAEHM CC[C@@H](F)COC(=O)c1cnn[n-]1 308229260 573027581 /nfs/dbraw/zinc/02/75/81/573027581.db2.gz OCNOVGNEMOXDSJ-RXMQYKEDSA-N -1 3 187.174 0.710 10 0 ACAEHM CC[C@@H](F)COC(=O)c1c[n-]nn1 308229260 573027587 /nfs/dbraw/zinc/02/75/87/573027587.db2.gz OCNOVGNEMOXDSJ-RXMQYKEDSA-N -1 3 187.174 0.710 10 0 ACAEHM O=C([O-])[C@@]1(C2CCC2)COCCN1 257924791 573027603 /nfs/dbraw/zinc/02/76/03/573027603.db2.gz RYTSGNINFMKHSV-VIFPVBQESA-N -1 3 185.223 0.230 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1ncccc1[O-] 104575880 573027607 /nfs/dbraw/zinc/02/76/07/573027607.db2.gz IMMNDRDYTGNTPH-IYSWYEEDSA-N -1 3 168.196 0.168 10 0 ACAEHM CCOCCC(=O)[N-]OC 82409883 573028148 /nfs/dbraw/zinc/02/81/48/573028148.db2.gz DWWIMPURTDLIEY-UHFFFAOYSA-N -1 3 147.174 0.091 10 0 ACAEHM Cc1c(O)cccc1[C@H](N)C(=O)[O-] 104579066 573028590 /nfs/dbraw/zinc/02/85/90/573028590.db2.gz WRPGPNSWYXPZHS-QMMMGPOBSA-N -1 3 181.191 0.785 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccccc1CO 104578716 573028647 /nfs/dbraw/zinc/02/86/47/573028647.db2.gz UFLVTNSTOWITHS-MRVPVSSYSA-N -1 3 181.191 0.263 10 0 ACAEHM CCNC(=O)c1c([O-])cc(O)cc1O 238256454 573028657 /nfs/dbraw/zinc/02/86/57/573028657.db2.gz SLWFAGHYQVFYOI-UHFFFAOYSA-N -1 3 197.190 0.553 10 0 ACAEHM O=C1C=C([O-])[C@@H]2CC[C@@H]12 113805618 573028870 /nfs/dbraw/zinc/02/88/70/573028870.db2.gz RUSUJAKXQJRXRZ-RFZPGFLSSA-N -1 3 124.139 0.555 10 0 ACAEHM O=C1C=C([O-])[C@H]2CC[C@H]12 113805625 573029022 /nfs/dbraw/zinc/02/90/22/573029022.db2.gz RUSUJAKXQJRXRZ-WHFBIAKZSA-N -1 3 124.139 0.555 10 0 ACAEHM CCc1c(C)nc(CNC)[n-]c1=O 82425456 573029902 /nfs/dbraw/zinc/02/99/02/573029902.db2.gz RSSCWKYIIDIYBZ-UHFFFAOYSA-N -1 3 181.239 0.360 10 0 ACAEHM O=C([O-])[C@H]1CC(O)N(C2CC2)C1 642813569 573029929 /nfs/dbraw/zinc/02/99/29/573029929.db2.gz ZWDSPSNRBACJBW-YFKPBYRVSA-N -1 3 170.188 0.417 10 0 ACAEHM CCC[C@@H](N)c1nc(C)cc(=O)[n-]1 82425463 573030304 /nfs/dbraw/zinc/03/03/04/573030304.db2.gz AZKUOKUKOZIBJM-SSDOTTSWSA-N -1 3 181.239 0.878 10 0 ACAEHM CSc1ncc2[n-]c(=O)oc2n1 82394509 573592042 /nfs/dbraw/zinc/59/20/42/573592042.db2.gz CNRUAUGBRQSTKJ-UHFFFAOYSA-N -1 3 183.192 0.633 10 0 ACAEHM C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1N1CC(=O)[N-]C1=O 717063519 573038032 /nfs/dbraw/zinc/03/80/32/573038032.db2.gz BIDIZLVIOYHWJG-VGRMVHKJSA-N -1 3 194.234 0.583 10 0 ACAEHM C[C@@H]1C[C@@H]1[C@H]1C[C@H]1N1CC(=O)[N-]C1=O 717063517 573039461 /nfs/dbraw/zinc/03/94/61/573039461.db2.gz BIDIZLVIOYHWJG-ULAWRXDQSA-N -1 3 194.234 0.583 10 0 ACAEHM CN1C(=O)CCc2cc(N)cc([O-])c21 257936416 573051099 /nfs/dbraw/zinc/05/10/99/573051099.db2.gz PZAFSJKIBBDEDC-UHFFFAOYSA-N -1 3 192.218 0.883 10 0 ACAEHM CN1CC[C@@H](c2nc(C(=O)[O-])co2)C1 257937404 573051584 /nfs/dbraw/zinc/05/15/84/573051584.db2.gz FFOSOQLPWXUGAR-ZCFIWIBFSA-N -1 3 196.206 0.792 10 0 ACAEHM O=C([O-])C1(NCCF)CCC1 88049762 573057319 /nfs/dbraw/zinc/05/73/19/573057319.db2.gz QUZAZWRXVGWZTH-UHFFFAOYSA-N -1 3 161.176 0.553 10 0 ACAEHM Nc1cc([O-])cn1O 104601524 573058295 /nfs/dbraw/zinc/05/82/95/573058295.db2.gz IEIROYHBPFWHSU-UHFFFAOYSA-N -1 3 114.104 0.013 10 0 ACAEHM Cc1ccn(C[C@@H](N)C(=O)[O-])c1C 82395374 573595104 /nfs/dbraw/zinc/59/51/04/573595104.db2.gz IWOXQQPQWRRPLE-MRVPVSSYSA-N -1 3 182.223 0.517 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@](O)(CN2CCC2)C1 257832813 573595112 /nfs/dbraw/zinc/59/51/12/573595112.db2.gz HXDOBEUXFLCLNO-SCZZXKLOSA-N -1 3 199.250 0.308 10 0 ACAEHM Cc1ccc([C@H]2NC(=O)[N-]C2=O)nc1 88135654 573081150 /nfs/dbraw/zinc/08/11/50/573081150.db2.gz ICLJBMDVVDTLEU-SSDOTTSWSA-N -1 3 191.190 0.271 10 0 ACAEHM CC[C@H](C)O[C@H](C)[C@H](N)C(=O)[O-] 224921802 573081166 /nfs/dbraw/zinc/08/11/66/573081166.db2.gz SNJHAFLMGWUQDR-XVMARJQXSA-N -1 3 175.228 0.602 10 0 ACAEHM C[C@@H](O)CNCc1cc(C(=O)[O-])co1 128676034 573089977 /nfs/dbraw/zinc/08/99/77/573089977.db2.gz OEZSOFSIWQYBED-ZCFIWIBFSA-N -1 3 199.206 0.448 10 0 ACAEHM CN1CCC([C@H](F)C(=O)[O-])CC1 88157238 573090072 /nfs/dbraw/zinc/09/00/72/573090072.db2.gz CMFIOLRJHZLOTG-ZETCQYMHSA-N -1 3 175.203 0.751 10 0 ACAEHM C[C@@H]1OC(=S)[N-][C@@H]1C 104627007 573091215 /nfs/dbraw/zinc/09/12/15/573091215.db2.gz JJKNAKGJWMEEFE-DMTCNVIQSA-N -1 3 131.200 0.668 10 0 ACAEHM CC[C@H]1OCC(C(=O)OC)=C1[O-] 238275425 573091269 /nfs/dbraw/zinc/09/12/69/573091269.db2.gz UWGINPYSAQZTCD-NTSWFWBYSA-N -1 3 172.180 0.154 10 0 ACAEHM O=C([O-])[C@@H]1NCCc2ccc(O)cc21 114661554 573103300 /nfs/dbraw/zinc/10/33/00/573103300.db2.gz YTWPGUQMZQRYGM-SECBINFHSA-N -1 3 193.202 0.664 10 0 ACAEHM CC[C@H]1C(=O)[N-]c2nc(=O)cc(C)n21 238284722 573106972 /nfs/dbraw/zinc/10/69/72/573106972.db2.gz ICVMKIZFBMWYBD-LURJTMIESA-N -1 3 193.206 0.455 10 0 ACAEHM CCS(=O)(=O)[N-]c1cc(C)[nH]n1 82617713 573134938 /nfs/dbraw/zinc/13/49/38/573134938.db2.gz SMLXAHLVYZGKGP-UHFFFAOYSA-N -1 3 189.240 0.480 10 0 ACAEHM COCCN1CC/C(=C/C(=O)[O-])C1 259340103 573135047 /nfs/dbraw/zinc/13/50/47/573135047.db2.gz XYVOUMGHKRPCCM-VURMDHGXSA-N -1 3 185.223 0.350 10 0 ACAEHM Nc1ccnc([C@@H](N)CC(=O)[O-])c1 104661539 573135145 /nfs/dbraw/zinc/13/51/45/573135145.db2.gz YFYVLERLRUBGON-LURJTMIESA-N -1 3 181.195 0.138 10 0 ACAEHM CC1=C[N-]C(=O)S1(=O)=O 257952286 573135189 /nfs/dbraw/zinc/13/51/89/573135189.db2.gz XBPVFVFYDCBXPA-UHFFFAOYSA-N -1 3 147.155 0.190 10 0 ACAEHM CN1CCC[C@H]1Cc1nc(=O)o[n-]1 257956778 573137844 /nfs/dbraw/zinc/13/78/44/573137844.db2.gz IXGRTHNCLDVBJV-LURJTMIESA-N -1 3 183.211 0.412 10 0 ACAEHM CN(C)Cc1nc(C2CC2)cc(=O)[n-]1 85792229 573147045 /nfs/dbraw/zinc/14/70/45/573147045.db2.gz HLJIJMQHVREYOW-UHFFFAOYSA-N -1 3 193.250 0.709 10 0 ACAEHM Cc1[nH]c(=O)ccc1[C@H](N)C(=O)[O-] 104667748 573150841 /nfs/dbraw/zinc/15/08/41/573150841.db2.gz HETRUNOUFDWVBZ-ZETCQYMHSA-N -1 3 182.179 0.180 10 0 ACAEHM NCc1ncsc1C(=O)[O-] 257961765 573183369 /nfs/dbraw/zinc/18/33/69/573183369.db2.gz UIYKVCNXTLMSFQ-UHFFFAOYSA-N -1 3 158.182 0.300 10 0 ACAEHM N[C@@H]1COc2cc(C(=O)[O-])ccc21 104670318 573161356 /nfs/dbraw/zinc/16/13/56/573161356.db2.gz JEFZULWYWAAJLI-SSDOTTSWSA-N -1 3 179.175 0.777 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccc(N)c1 104671100 573161427 /nfs/dbraw/zinc/16/14/27/573161427.db2.gz MFGXQQOABXYGAU-VIFPVBQESA-N -1 3 180.207 0.527 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1cccnc1F 104671536 573161564 /nfs/dbraw/zinc/16/15/64/573161564.db2.gz QXQUFWGOWUVMPW-LURJTMIESA-N -1 3 184.170 0.695 10 0 ACAEHM CC[C@@]1(C)C(=O)[N-]C(=O)N1N=O 238305919 573183133 /nfs/dbraw/zinc/18/31/33/573183133.db2.gz WCLKASGNGXPLCP-LURJTMIESA-N -1 3 171.156 0.388 10 0 ACAEHM CN1C=c2scc([O-])c2=NC1 90505146 573195534 /nfs/dbraw/zinc/19/55/34/573195534.db2.gz HHMDQISRMSFDCU-UHFFFAOYSA-N -1 3 168.221 0.488 10 0 ACAEHM Nc1ncc2n1C[C@@H](C(=O)[O-])CC2 257966555 573195885 /nfs/dbraw/zinc/19/58/85/573195885.db2.gz YCKWQUOQUYITSB-YFKPBYRVSA-N -1 3 181.195 0.112 10 0 ACAEHM CCO[N-]C(=O)CCOCC1CC1 308308935 573212535 /nfs/dbraw/zinc/21/25/35/573212535.db2.gz PULMTAPMBXWKSI-UHFFFAOYSA-N -1 3 187.239 0.871 10 0 ACAEHM CC(C)n1cc(CN)nc1C(=O)[O-] 257971674 573212401 /nfs/dbraw/zinc/21/24/01/573212401.db2.gz ADEMKBHONFOEHI-UHFFFAOYSA-N -1 3 183.211 0.621 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@@]1(F)CCN(C)C1 257972042 573212427 /nfs/dbraw/zinc/21/24/27/573212427.db2.gz YTGRBRUUQAKGOJ-POYBYMJQSA-N -1 3 175.203 0.751 10 0 ACAEHM Cc1cc(=O)c(O)c(C(=O)N(C)C)[n-]1 238313698 573215215 /nfs/dbraw/zinc/21/52/15/573215215.db2.gz VDALGASBQUQQLS-UHFFFAOYSA-N -1 3 196.206 0.091 10 0 ACAEHM O=C([O-])c1ncc(CN2CCCC2)o1 257974150 573217476 /nfs/dbraw/zinc/21/74/76/573217476.db2.gz AGNNLYYNSNWCQK-UHFFFAOYSA-N -1 3 196.206 0.969 10 0 ACAEHM CC(C)[C@H](N)c1cc(C(=O)[O-])n[nH]1 77598369 573216952 /nfs/dbraw/zinc/21/69/52/573216952.db2.gz GQHVTXAVCISTFE-ZETCQYMHSA-N -1 3 183.211 0.764 10 0 ACAEHM CCSc1ncc(CN)c(=O)[n-]1 238308220 573216988 /nfs/dbraw/zinc/21/69/88/573216988.db2.gz BQFPMYOHGZHMJG-UHFFFAOYSA-N -1 3 185.252 0.341 10 0 ACAEHM Cc1nc([C@](C)(O)C(=O)[O-])c(C)[nH]1 74284158 573217028 /nfs/dbraw/zinc/21/70/28/573217028.db2.gz JHIWVNMZJLQOSG-QMMMGPOBSA-N -1 3 184.195 0.319 10 0 ACAEHM C[C@H](F)[C@H](C(=O)[O-])N(C)C 104733524 573222655 /nfs/dbraw/zinc/22/26/55/573222655.db2.gz YHIDZEAAYBEDFN-CRCLSJGQSA-N -1 3 149.165 0.359 10 0 ACAEHM O=C([O-])CCN1CC(N2CCCC2)C1 107188768 573222687 /nfs/dbraw/zinc/22/26/87/573222687.db2.gz PGNNLJFYXUJAFL-UHFFFAOYSA-N -1 3 198.266 0.241 10 0 ACAEHM Cc1ccc([O-])c(C[C@@H]([NH3+])C(=O)[O-])n1 85971914 573222774 /nfs/dbraw/zinc/22/27/74/573222774.db2.gz XUQOYIGQUKSSDM-ZCFIWIBFSA-N -1 3 196.206 0.050 10 0 ACAEHM CC[C@@H](CO)NCc1ncccc1[O-] 308520576 573229009 /nfs/dbraw/zinc/22/90/09/573229009.db2.gz ONHXWWQEYKMAKF-QMMMGPOBSA-N -1 3 196.250 0.648 10 0 ACAEHM CN[C@H](CC(=O)[O-])c1cn(C)cn1 308323523 573236191 /nfs/dbraw/zinc/23/61/91/573236191.db2.gz DBOMPLYFMNBABF-ZCFIWIBFSA-N -1 3 183.211 0.155 10 0 ACAEHM C[C@H](CC(=O)[O-])N1CC[C@H](F)C1 689937065 573236296 /nfs/dbraw/zinc/23/62/96/573236296.db2.gz YZAVDUYMXIWRKI-RQJHMYQMSA-N -1 3 175.203 0.893 10 0 ACAEHM O=C([O-])c1nc(CNC2CC2)c[nH]1 258242557 573236624 /nfs/dbraw/zinc/23/66/24/573236624.db2.gz QTPYPTAMXBZUPZ-UHFFFAOYSA-N -1 3 181.195 0.360 10 0 ACAEHM O=C([O-])[C@H]1C[C@@H]1NCc1ccccn1 259391672 573250300 /nfs/dbraw/zinc/25/03/00/573250300.db2.gz WYERVBDUXRYETG-IUCAKERBSA-N -1 3 192.218 0.644 10 0 ACAEHM NOCCc1ccc(F)cc1[O-] 257984622 573250374 /nfs/dbraw/zinc/25/03/74/573250374.db2.gz JZBZOOKYHIBBCL-UHFFFAOYSA-N -1 3 171.171 0.964 10 0 ACAEHM CNc1cc(=O)[n-]c(=S)[nH]1 197244990 573250391 /nfs/dbraw/zinc/25/03/91/573250391.db2.gz ZIQOCQGHKWRXJT-UHFFFAOYSA-N -1 3 157.198 0.474 10 0 ACAEHM CCNc1ncc(C(=O)[O-])n1C 257983663 573250617 /nfs/dbraw/zinc/25/06/17/573250617.db2.gz AZEBEYQNMUBIOQ-UHFFFAOYSA-N -1 3 169.184 0.550 10 0 ACAEHM O=C1CN2C([O-])=CC=CC2=N1 257983296 573262622 /nfs/dbraw/zinc/26/26/22/573262622.db2.gz BCWRQHFGPMWZFT-UHFFFAOYSA-N -1 3 150.137 0.746 10 0 ACAEHM COCc1cc2c[n-]c(=O)nc2[nH]1 238334690 573289794 /nfs/dbraw/zinc/28/97/94/573289794.db2.gz XNTWBWBFLIHNMN-UHFFFAOYSA-N -1 3 179.179 0.398 10 0 ACAEHM CN1CCC[C@@H]1c1cnc(C(=O)[O-])[nH]1 257993855 573289848 /nfs/dbraw/zinc/28/98/48/573289848.db2.gz FQCGDYQQWYWYLT-SSDOTTSWSA-N -1 3 195.222 0.875 10 0 ACAEHM CN1CCC[C@H]1c1cnc(C(=O)[O-])[nH]1 257993858 573290110 /nfs/dbraw/zinc/29/01/10/573290110.db2.gz FQCGDYQQWYWYLT-ZETCQYMHSA-N -1 3 195.222 0.875 10 0 ACAEHM COc1ccc(C(=O)C=O)cc1[O-] 238345027 573311835 /nfs/dbraw/zinc/31/18/35/573311835.db2.gz KUPRTNMQDCULGR-UHFFFAOYSA-N -1 3 180.159 0.782 10 0 ACAEHM CCn1c(CNC)cnc1C(=O)[O-] 258253597 573313186 /nfs/dbraw/zinc/31/31/86/573313186.db2.gz RJSOPVSXEWDKSF-UHFFFAOYSA-N -1 3 183.211 0.321 10 0 ACAEHM Cc1c(N)nc([C@@H]2CCOC2)[n-]c1=O 83715968 573601773 /nfs/dbraw/zinc/60/17/73/573601773.db2.gz KMRJCJLUCGVSHP-ZCFIWIBFSA-N -1 3 195.222 0.164 10 0 ACAEHM CNc1n[n-]c(=O)c2ncccc12 238346857 573313096 /nfs/dbraw/zinc/31/30/96/573313096.db2.gz QJHMSNZGDWMWHN-UHFFFAOYSA-N -1 3 176.179 0.360 10 0 ACAEHM C[C@@]1(C(=O)[O-])COC[C@H]1N1CC=CC1 117101681 573323245 /nfs/dbraw/zinc/32/32/45/573323245.db2.gz WEOLYAQLHLPPNI-PSASIEDQSA-N -1 3 197.234 0.348 10 0 ACAEHM CNC(=S)CC[N-]C(=S)OC 238358976 573333556 /nfs/dbraw/zinc/33/35/56/573333556.db2.gz CVNYWBWYJGGDQF-UHFFFAOYSA-N -1 3 192.309 0.444 10 0 ACAEHM CO[C@H]1CN(C)CC[C@@H]1CC(=O)[O-] 238358037 573333784 /nfs/dbraw/zinc/33/37/84/573333784.db2.gz BNUCTOMEOKERES-SFYZADRCSA-N -1 3 187.239 0.428 10 0 ACAEHM COC(=O)c1[nH]c(=O)ccc1[O-] 238354459 573336815 /nfs/dbraw/zinc/33/68/15/573336815.db2.gz GBUHBHQCHYCCJK-UHFFFAOYSA-N -1 3 169.136 0.279 10 0 ACAEHM C[C@H](C(=O)[O-])[C@H](C)N1CCOCC1 86305756 573361091 /nfs/dbraw/zinc/36/10/91/573361091.db2.gz WRVDCDCVDWSMIK-YUMQZZPRSA-N -1 3 187.239 0.428 10 0 ACAEHM CN(C)CCn1cncc1C(=O)[O-] 82326574 573363805 /nfs/dbraw/zinc/36/38/05/573363805.db2.gz RPHZIEDRBRZWHT-UHFFFAOYSA-N -1 3 183.211 0.143 10 0 ACAEHM C[C@H](C(=O)[O-])[C@@H](C)N1CC(C)(O)C1 86310774 573363646 /nfs/dbraw/zinc/36/36/46/573363646.db2.gz SEMOMAUQOQLNTK-NKWVEPMBSA-N -1 3 187.239 0.162 10 0 ACAEHM NC[C@H](O)c1cc([O-])ccc1C=O 258008045 573368392 /nfs/dbraw/zinc/36/83/92/573368392.db2.gz MQHFADSYRAWKRY-VIFPVBQESA-N -1 3 181.191 0.197 10 0 ACAEHM C[C@@H](N)c1ncc(C(=O)[O-])cc1F 238380151 573369032 /nfs/dbraw/zinc/36/90/32/573369032.db2.gz WONGFOPJENIFHT-SCSAIBSYSA-N -1 3 184.170 0.939 10 0 ACAEHM CN1CCC([C@@H](CO)C(=O)[O-])CC1 107132687 573369148 /nfs/dbraw/zinc/36/91/48/573369148.db2.gz GTOUHPBXMJOBGO-MRVPVSSYSA-N -1 3 187.239 0.021 10 0 ACAEHM CN1CCC([C@H](CF)C(=O)[O-])CC1 107133893 573369250 /nfs/dbraw/zinc/36/92/50/573369250.db2.gz HOGPGJBYZKVNRI-QMMMGPOBSA-N -1 3 189.230 0.999 10 0 ACAEHM CNC(C)(C)c1n[n-]c(=S)o1 259093562 573381252 /nfs/dbraw/zinc/38/12/52/573381252.db2.gz DWOMTJDZTUZQLB-UHFFFAOYSA-N -1 3 173.241 0.813 10 0 ACAEHM COCCO[N-]C(=O)C[C@@H]1C[C@@H]1C 308378220 573380899 /nfs/dbraw/zinc/38/08/99/573380899.db2.gz TXACEUXRYSJCBD-YUMQZZPRSA-N -1 3 187.239 0.727 10 0 ACAEHM COc1ccncc1[C@H](N)CC(=O)[O-] 308378123 573380978 /nfs/dbraw/zinc/38/09/78/573380978.db2.gz DXGNYJXUGOBPSG-SSDOTTSWSA-N -1 3 196.206 0.565 10 0 ACAEHM CC[C@@H](N)C(=O)[N-]OCC(C)C 133210877 573381687 /nfs/dbraw/zinc/38/16/87/573381687.db2.gz AQMCAEXRYZHNMM-SSDOTTSWSA-N -1 3 174.244 0.428 10 0 ACAEHM CC[C@H](N)C(=O)[N-]OCC(C)C 133210680 573381899 /nfs/dbraw/zinc/38/18/99/573381899.db2.gz AQMCAEXRYZHNMM-ZETCQYMHSA-N -1 3 174.244 0.428 10 0 ACAEHM O=C([N-]c1ncccn1)c1ccno1 74713760 573382051 /nfs/dbraw/zinc/38/20/51/573382051.db2.gz ZROQLBPIKWZGGS-UHFFFAOYSA-N -1 3 190.162 0.717 10 0 ACAEHM CN1CC2(C[C@@H]2CC(=O)[O-])C1 107158383 573382205 /nfs/dbraw/zinc/38/22/05/573382205.db2.gz ZVOZXCISZUMSEM-LURJTMIESA-N -1 3 155.197 0.413 10 0 ACAEHM CC(C)CO[N-]C(=O)C1(N)CC1 133212881 573382251 /nfs/dbraw/zinc/38/22/51/573382251.db2.gz DKECYJAHTGXYIK-UHFFFAOYSA-N -1 3 172.228 0.182 10 0 ACAEHM COc1cc(C)cc([O-])c1C(N)=O 238375062 573383058 /nfs/dbraw/zinc/38/30/58/573383058.db2.gz MUHOSCBBVACVGD-UHFFFAOYSA-N -1 3 181.191 0.808 10 0 ACAEHM CN1CC2(C[C@H]2CC(=O)[O-])C1 107158384 573383556 /nfs/dbraw/zinc/38/35/56/573383556.db2.gz ZVOZXCISZUMSEM-ZCFIWIBFSA-N -1 3 155.197 0.413 10 0 ACAEHM O=C([O-])Cc1noc([C@@H]2CCCN2)n1 258012347 573390021 /nfs/dbraw/zinc/39/00/21/573390021.db2.gz MWJNSPHTGAWUHD-YFKPBYRVSA-N -1 3 197.194 0.121 10 0 ACAEHM NCc1c(F)c([O-])cc(O)c1F 258012207 573390035 /nfs/dbraw/zinc/39/00/35/573390035.db2.gz NCZDLUUQDKRBTI-UHFFFAOYSA-N -1 3 175.134 0.835 10 0 ACAEHM CC(C)Cn1[n-]c2c(c1=O)CNC2 257810220 573397443 /nfs/dbraw/zinc/39/74/43/573397443.db2.gz AGFQRTUTZCEFHM-UHFFFAOYSA-N -1 3 181.239 0.848 10 0 ACAEHM N[C@@H](COC1CCC1)c1nc(=O)o[n-]1 129857815 573397501 /nfs/dbraw/zinc/39/75/01/573397501.db2.gz MGKNSIZRKWKIGX-LURJTMIESA-N -1 3 199.210 0.344 10 0 ACAEHM CCC[C@H]1COC[C@H](C(=O)[O-])N1 257810666 573397606 /nfs/dbraw/zinc/39/76/06/573397606.db2.gz AOAFPTOYYUERCH-NKWVEPMBSA-N -1 3 173.212 0.228 10 0 ACAEHM CCc1[n-]oc(=O)c1C 107217262 573409263 /nfs/dbraw/zinc/40/92/63/573409263.db2.gz UUMHYHWMAKMUIA-UHFFFAOYSA-N -1 3 127.143 0.839 10 0 ACAEHM C[C@H](N)c1c[nH]c(C(=O)[O-])n1 259096945 573409459 /nfs/dbraw/zinc/40/94/59/573409459.db2.gz DOONUTZDXPGNLU-VKHMYHEASA-N -1 3 155.157 0.128 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)COC2 107218771 573417396 /nfs/dbraw/zinc/41/73/96/573417396.db2.gz HQBJWFQKIWWGEM-UHFFFAOYSA-N -1 3 152.153 0.521 10 0 ACAEHM CC[C@H]1NCc2c1[n-]oc2=O 107219581 573417598 /nfs/dbraw/zinc/41/75/98/573417598.db2.gz XELYSLXLQNKXSN-RXMQYKEDSA-N -1 3 154.169 0.935 10 0 ACAEHM Cc1nc(CCO)cc(=O)[n-]1 107219526 573417835 /nfs/dbraw/zinc/41/78/35/573417835.db2.gz KAEBXARFSFPCFT-UHFFFAOYSA-N -1 3 154.169 0.025 10 0 ACAEHM CN(C)[C@H](c1cc[nH]c1)[C@@H](N)C(=O)[O-] 259444915 573417887 /nfs/dbraw/zinc/41/78/87/573417887.db2.gz IYTDYEAQBVZHTC-HTQZYQBOSA-N -1 3 197.238 0.029 10 0 ACAEHM CN(C)[C@H](c1cc[nH]c1)[C@H](N)C(=O)[O-] 259444920 573417950 /nfs/dbraw/zinc/41/79/50/573417950.db2.gz IYTDYEAQBVZHTC-JGVFFNPUSA-N -1 3 197.238 0.029 10 0 ACAEHM CCn1nccc1[C@@H](N)CCC(=O)[O-] 214885895 573421524 /nfs/dbraw/zinc/42/15/24/573421524.db2.gz SMSWHFACQRWIGW-ZETCQYMHSA-N -1 3 197.238 0.768 10 0 ACAEHM CC(=O)Cc1cc(=O)[n-]c(C)n1 107221765 573421661 /nfs/dbraw/zinc/42/16/61/573421661.db2.gz MOEXEAYPJKPIEL-UHFFFAOYSA-N -1 3 166.180 0.622 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)CN(C)C2 107221537 573426356 /nfs/dbraw/zinc/42/63/56/573426356.db2.gz WVRNDBJDDUAMKK-UHFFFAOYSA-N -1 3 165.196 0.436 10 0 ACAEHM CC1(C)NCCc2c1[n-]oc2=O 107223372 573430625 /nfs/dbraw/zinc/43/06/25/573430625.db2.gz ZNCYGNWQCZIKHB-UHFFFAOYSA-N -1 3 168.196 0.761 10 0 ACAEHM CC[C@@H](N)c1nnc(C2CC2)[n-]c1=O 144265345 573430257 /nfs/dbraw/zinc/43/02/57/573430257.db2.gz OWLUXOZTCYRDQS-ZCFIWIBFSA-N -1 3 194.238 0.452 10 0 ACAEHM O=CNc1ccc2c(c1)C(=O)[N-]C2=O 83145762 573430344 /nfs/dbraw/zinc/43/03/44/573430344.db2.gz IUWLZGVTAXHRTF-UHFFFAOYSA-N -1 3 190.158 0.139 10 0 ACAEHM CO[C@H]1CCc2nc(C)[n-]c(=O)c2C1 238396951 573442234 /nfs/dbraw/zinc/44/22/34/573442234.db2.gz BAPCWMCZAFRSLO-ZETCQYMHSA-N -1 3 194.234 0.582 10 0 ACAEHM COc1cnc(C(=O)[O-])cc1CN 238401107 573453783 /nfs/dbraw/zinc/45/37/83/573453783.db2.gz ZUEWIEOPDKOWJZ-UHFFFAOYSA-N -1 3 182.179 0.247 10 0 ACAEHM CO[C@H]1COc2cccc([O-])c2C1=O 238401986 573458262 /nfs/dbraw/zinc/45/82/62/573458262.db2.gz MFLNMKLULOHIME-QMMMGPOBSA-N -1 3 194.186 0.982 10 0 ACAEHM CC(C)Cc1cc(=O)[n-]c([C@@H](C)N)n1 83280504 573458788 /nfs/dbraw/zinc/45/87/88/573458788.db2.gz JQVCCKRTMVZUFE-SSDOTTSWSA-N -1 3 195.266 0.988 10 0 ACAEHM CN[C@H](/C=C/C(=O)[O-])c1ccccn1 259459405 573460068 /nfs/dbraw/zinc/46/00/68/573460068.db2.gz PLYOYTUGWNHUQY-HQZHTGGTSA-N -1 3 192.218 0.983 10 0 ACAEHM C[C@@H](C(=O)[O-])C1CN(CCCC#N)C1 130178383 573460091 /nfs/dbraw/zinc/46/00/91/573460091.db2.gz QZWBTKJNMPOZIE-MRVPVSSYSA-N -1 3 196.250 0.943 10 0 ACAEHM O=C([O-])[C@@H](CN1CCOCC1)C1CC1 258368521 573460341 /nfs/dbraw/zinc/46/03/41/573460341.db2.gz RZBCWLPVYFCBLV-VIFPVBQESA-N -1 3 199.250 0.429 10 0 ACAEHM COC(=O)c1[n-]c(=S)n(C)c1C 258034017 573460356 /nfs/dbraw/zinc/46/03/56/573460356.db2.gz CZMCZNDUFXKEEU-UHFFFAOYSA-N -1 3 186.236 0.804 10 0 ACAEHM COc1nc([C@H](C)N)[n-]c(=O)c1C 257815330 573460448 /nfs/dbraw/zinc/46/04/48/573460448.db2.gz CSFJQKPDGVMGMQ-YFKPBYRVSA-N -1 3 183.211 0.519 10 0 ACAEHM O=C([O-])[C@H](CN1CCOCC1)C1CC1 258368518 573460418 /nfs/dbraw/zinc/46/04/18/573460418.db2.gz RZBCWLPVYFCBLV-SECBINFHSA-N -1 3 199.250 0.429 10 0 ACAEHM NCc1nc2c(c(=O)[n-]1)CSCC2 257814760 573460813 /nfs/dbraw/zinc/46/08/13/573460813.db2.gz CRKHNXCESDEYGR-UHFFFAOYSA-N -1 3 197.263 0.430 10 0 ACAEHM N[C@H]1[C@@H](C(=O)[O-])CCCC1(F)F 107270815 573460958 /nfs/dbraw/zinc/46/09/58/573460958.db2.gz ZALHAMORGHYEQI-WHFBIAKZSA-N -1 3 179.166 0.834 10 0 ACAEHM N[C@@H]1[C@@H](C(=O)[O-])CCCC1(F)F 107270823 573461022 /nfs/dbraw/zinc/46/10/22/573461022.db2.gz ZALHAMORGHYEQI-CRCLSJGQSA-N -1 3 179.166 0.834 10 0 ACAEHM O=C([O-])c1c(O)cnn1[C@H]1CCCN1 258375534 573461306 /nfs/dbraw/zinc/46/13/06/573461306.db2.gz HANJFSGFRDOEGW-LURJTMIESA-N -1 3 197.194 0.169 10 0 ACAEHM O=C([O-])c1c([O-])cnn1[C@H]1CCC[NH2+]1 258375534 573461312 /nfs/dbraw/zinc/46/13/12/573461312.db2.gz HANJFSGFRDOEGW-LURJTMIESA-N -1 3 197.194 0.169 10 0 ACAEHM NCc1[n-]c(=O)nc2ccccc12 257814570 573461366 /nfs/dbraw/zinc/46/13/66/573461366.db2.gz CMGCAWOQHPUBHT-UHFFFAOYSA-N -1 3 175.191 0.794 10 0 ACAEHM N[C@](CF)(C(=O)[O-])C1CCCC1 257815758 573467299 /nfs/dbraw/zinc/46/72/99/573467299.db2.gz CXISHBMCAGGZSM-QMMMGPOBSA-N -1 3 175.203 0.928 10 0 ACAEHM O=c1nc(-c2ccccn2)c(F)c[n-]1 236279176 573480825 /nfs/dbraw/zinc/48/08/25/573480825.db2.gz UOFHNKBLVSWPSP-UHFFFAOYSA-N -1 3 191.165 0.971 10 0 ACAEHM C[C@H](N)c1nc2c(c(=O)[n-]1)COC2 257819673 573481063 /nfs/dbraw/zinc/48/10/63/573481063.db2.gz FLAVHHBGOTUTBP-BYPYZUCNSA-N -1 3 181.195 0.232 10 0 ACAEHM NCc1nnc([N-]Cc2ccon2)o1 236279944 573484406 /nfs/dbraw/zinc/48/44/06/573484406.db2.gz XQRCGUXZHZUHHN-UHFFFAOYSA-N -1 3 195.182 0.128 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cnn(C)c1C 86552343 573483511 /nfs/dbraw/zinc/48/35/11/573483511.db2.gz HANQPXIJCWPAFI-ZETCQYMHSA-N -1 3 183.211 0.074 10 0 ACAEHM C[C@H](F)[C@](N)(C(=O)[O-])C1CCC1 257819434 573483724 /nfs/dbraw/zinc/48/37/24/573483724.db2.gz FGKXVVIGQQZAGD-YLWLKBPMSA-N -1 3 175.203 0.927 10 0 ACAEHM Cc1c([C@H](C(=O)[O-])N(C)C)cnn1C 86552737 573484027 /nfs/dbraw/zinc/48/40/27/573484027.db2.gz GEXPLJTZZJXWCG-MRVPVSSYSA-N -1 3 197.238 0.416 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(O)cc1N 238415817 573484275 /nfs/dbraw/zinc/48/42/75/573484275.db2.gz DKZODLHRQBBGRJ-VIFPVBQESA-N -1 3 196.206 0.233 10 0 ACAEHM CC(C)n1[n-]c2c(c1=O)CCNC2 107304602 573495395 /nfs/dbraw/zinc/49/53/95/573495395.db2.gz NDGYXPPHEUWDHP-ZETCQYMHSA-N -1 3 181.239 0.203 10 0 ACAEHM [O-]c1ccccc1-c1n[nH]nc1CO 258050184 573503641 /nfs/dbraw/zinc/50/36/41/573503641.db2.gz BHMHNFRFWFAKOZ-UHFFFAOYSA-N -1 3 191.190 0.670 10 0 ACAEHM COc1cc2[nH][n-]c(=O)c2cc1O 258048470 573502861 /nfs/dbraw/zinc/50/28/61/573502861.db2.gz RBSAVZYWSZYNAS-UHFFFAOYSA-N -1 3 180.163 0.983 10 0 ACAEHM Cc1ccc(C=O)c([C@@H](N)C(=O)[O-])c1 258050480 573502923 /nfs/dbraw/zinc/50/29/23/573502923.db2.gz KQDJLNBLKVAANB-SECBINFHSA-N -1 3 193.202 0.892 10 0 ACAEHM CCCc1c[nH]c([C@@H](N)CC(=O)[O-])n1 259108587 573505467 /nfs/dbraw/zinc/50/54/67/573505467.db2.gz OSTLQWQGYKCHCD-ZETCQYMHSA-N -1 3 197.238 0.837 10 0 ACAEHM Cc1ccc(C=O)c([C@H](N)C(=O)[O-])c1 258050482 573505499 /nfs/dbraw/zinc/50/54/99/573505499.db2.gz KQDJLNBLKVAANB-VIFPVBQESA-N -1 3 193.202 0.892 10 0 ACAEHM COC(=O)c1noc2c(=O)[n-]cnc12 259527642 573606796 /nfs/dbraw/zinc/60/67/96/573606796.db2.gz YDZJUXRDEQGIBE-UHFFFAOYSA-N -1 3 195.134 0.110 10 0 ACAEHM NOCc1cc(O)c(F)cc1[O-] 258048426 573506560 /nfs/dbraw/zinc/50/65/60/573506560.db2.gz RANIEVHLRIMBRP-UHFFFAOYSA-N -1 3 173.143 0.627 10 0 ACAEHM NOCc1cc([O-])c(F)cc1O 258048426 573506566 /nfs/dbraw/zinc/50/65/66/573506566.db2.gz RANIEVHLRIMBRP-UHFFFAOYSA-N -1 3 173.143 0.627 10 0 ACAEHM CNCc1cc(=O)[n-]c([C@H](C)OC)n1 86591944 573506805 /nfs/dbraw/zinc/50/68/05/573506805.db2.gz MABIQSXNLRAPNI-LURJTMIESA-N -1 3 197.238 0.197 10 0 ACAEHM CCC[C@@H](C(=O)[N-]OCC)N(C)C 308399569 573506895 /nfs/dbraw/zinc/50/68/95/573506895.db2.gz GJXCGDDSYKYFPF-QMMMGPOBSA-N -1 3 188.271 0.784 10 0 ACAEHM COC(=O)c1ncc2n[nH]cc2c1[O-] 238423335 573514431 /nfs/dbraw/zinc/51/44/31/573514431.db2.gz JJUBAHKDYMWVMU-UHFFFAOYSA-N -1 3 193.162 0.450 10 0 ACAEHM CO[C@]1(C)[N-]c2ncncc2NC1=O 238424008 573521418 /nfs/dbraw/zinc/52/14/18/573521418.db2.gz VXHWNZDIGYXOES-QMMMGPOBSA-N -1 3 194.194 0.853 10 0 ACAEHM CN1CCC[C@H](n2cc([O-])cn2)C1 258057976 573521442 /nfs/dbraw/zinc/52/14/42/573521442.db2.gz VAWXQGHGEPOURH-QMMMGPOBSA-N -1 3 181.239 0.855 10 0 ACAEHM O=C([O-])[C@H]1CNc2nccn2C1 107330207 573522661 /nfs/dbraw/zinc/52/26/61/573522661.db2.gz HDQFDWAZIAYNPX-YFKPBYRVSA-N -1 3 167.168 0.009 10 0 ACAEHM CCn1[n-]c2c(c1=O)CN(C)CC2 257823352 573522971 /nfs/dbraw/zinc/52/29/71/573522971.db2.gz GKSDRUMOOZKDQQ-UHFFFAOYSA-N -1 3 181.239 0.597 10 0 ACAEHM C[C@@H](C[C@@H](C)[NH3+])P(=O)([O-])[O-] 238426235 573526790 /nfs/dbraw/zinc/52/67/90/573526790.db2.gz KWKUXBVEHXXXCR-UHNVWZDZSA-N -1 3 167.145 0.290 10 0 ACAEHM C[C@H]([NH3+])C[C@H](C)P(=O)([O-])[O-] 238425152 573527217 /nfs/dbraw/zinc/52/72/17/573527217.db2.gz KWKUXBVEHXXXCR-WHFBIAKZSA-N -1 3 167.145 0.290 10 0 ACAEHM NCc1c[n-]n(-c2ccccc2)c1=O 107349784 573542445 /nfs/dbraw/zinc/54/24/45/573542445.db2.gz VKIFAJXCYGYKHT-UHFFFAOYSA-N -1 3 189.218 0.624 10 0 ACAEHM O=C1C[C@H](C2CC2)O[N-]1 257825496 573542577 /nfs/dbraw/zinc/54/25/77/573542577.db2.gz GPGIALRLKURYRE-RXMQYKEDSA-N -1 3 127.143 0.217 10 0 ACAEHM CSc1nc(=O)n(C)c(=S)[n-]1 238435340 573544217 /nfs/dbraw/zinc/54/42/17/573544217.db2.gz SIFLGWSXXJAVFK-UHFFFAOYSA-N -1 3 189.265 0.560 10 0 ACAEHM O=C1CN(CC[C@@H]2CCCO2)C(=O)[N-]1 83531510 573544493 /nfs/dbraw/zinc/54/44/93/573544493.db2.gz UHJIUNFLYXKFSN-ZETCQYMHSA-N -1 3 198.222 0.107 10 0 ACAEHM O=C1C[C@@H](C2CC2)O[N-]1 257825498 573544856 /nfs/dbraw/zinc/54/48/56/573544856.db2.gz GPGIALRLKURYRE-YFKPBYRVSA-N -1 3 127.143 0.217 10 0 ACAEHM C[C@@](O)(CN1CC2(CCC2)C1)C(=O)[O-] 86686716 573574998 /nfs/dbraw/zinc/57/49/98/573574998.db2.gz XRDXALQSKKWBHB-SECBINFHSA-N -1 3 199.250 0.308 10 0 ACAEHM C[C@@H]1CCN1[C@@H]1COC[C@@H]1C(=O)[O-] 86686824 573575049 /nfs/dbraw/zinc/57/50/49/573575049.db2.gz ZLXCLCZYIHZELE-GJMOJQLCSA-N -1 3 185.223 0.180 10 0 ACAEHM Nc1nc2c(c(C(=O)[O-])c1N)CCC2 82388390 573575075 /nfs/dbraw/zinc/57/50/75/573575075.db2.gz BJWDPSLASMGCGW-UHFFFAOYSA-N -1 3 193.206 0.433 10 0 ACAEHM O=C([O-])[C@H](O)CN1CC2(CCCC2)C1 86686668 573575111 /nfs/dbraw/zinc/57/51/11/573575111.db2.gz PBJGXOLQKDKSEY-MRVPVSSYSA-N -1 3 199.250 0.308 10 0 ACAEHM CC1CN([C@H]2COC[C@H]2C(=O)[O-])C1 86686796 573575126 /nfs/dbraw/zinc/57/51/26/573575126.db2.gz CERDSOLMUGZDLU-SFYZADRCSA-N -1 3 185.223 0.038 10 0 ACAEHM CC1(C)CN([C@H]2COC[C@@H]2C(=O)[O-])C1 86686762 573575145 /nfs/dbraw/zinc/57/51/45/573575145.db2.gz OPSGGVDUMKKVBW-YUMQZZPRSA-N -1 3 199.250 0.428 10 0 ACAEHM O=C([O-])C[C@H](O)CNc1ccncc1 258790096 573575496 /nfs/dbraw/zinc/57/54/96/573575496.db2.gz BSMVYIBVXNTOQM-QMMMGPOBSA-N -1 3 196.206 0.329 10 0 ACAEHM Cc1nc(C(=O)[O-])[nH]c1[C@@H](C)N 259520870 573588830 /nfs/dbraw/zinc/58/88/30/573588830.db2.gz AFLDOOSANYUJNK-GSVOUGTGSA-N -1 3 169.184 0.436 10 0 ACAEHM COc1c[nH]cc1[C@H](N)C(=O)[O-] 238443139 573589119 /nfs/dbraw/zinc/58/91/19/573589119.db2.gz ZLSDWGJDFWEYSE-LURJTMIESA-N -1 3 170.168 0.108 10 0 ACAEHM CC([O-])=C1C(=O)SC(=O)[C@H]1C 238456467 573592979 /nfs/dbraw/zinc/59/29/79/573592979.db2.gz WQDDCMZXKYTTLE-WVZVXSGGSA-N -1 3 172.205 0.628 10 0 ACAEHM Cc1coc(=NN)[n-]1 75518442 573593311 /nfs/dbraw/zinc/59/33/11/573593311.db2.gz ZVTDJSZQXXXIJT-UHFFFAOYSA-N -1 3 113.120 0.269 10 0 ACAEHM NCc1noc(-c2ccccc2[O-])n1 258070810 573597379 /nfs/dbraw/zinc/59/73/79/573597379.db2.gz QHQPQKLCTUXPTD-UHFFFAOYSA-N -1 3 191.190 0.901 10 0 ACAEHM O=c1[n-]ccnc1OCC1CC1 236416822 573611089 /nfs/dbraw/zinc/61/10/89/573611089.db2.gz WGGXKSFXZRGEPQ-UHFFFAOYSA-N -1 3 166.180 0.559 10 0 ACAEHM C[C@@]([NH3+])(Cc1ncccc1[O-])C(=O)[O-] 238456491 573599160 /nfs/dbraw/zinc/59/91/60/573599160.db2.gz PTKNXVLFNZPICV-SECBINFHSA-N -1 3 196.206 0.132 10 0 ACAEHM Cn1c(=O)c(N)cc2cccc([O-])c21 259523300 573599521 /nfs/dbraw/zinc/59/95/21/573599521.db2.gz ALBIQOJBMMCXMR-UHFFFAOYSA-N -1 3 190.202 0.826 10 0 ACAEHM O=c1cc(OC[C@H]2CCCO2)nc[n-]1 236412104 573613645 /nfs/dbraw/zinc/61/36/45/573613645.db2.gz CJJABQMYTBRXKX-SSDOTTSWSA-N -1 3 196.206 0.328 10 0 ACAEHM CC(C)(C)n1[n-]c(CN)cc1=O 258462071 573612929 /nfs/dbraw/zinc/61/29/29/573612929.db2.gz HGKXEVHRKQEYES-UHFFFAOYSA-N -1 3 169.228 0.802 10 0 ACAEHM CO[N-]C(=O)Cc1cccc(N)c1 83739442 573612974 /nfs/dbraw/zinc/61/29/74/573612974.db2.gz UYTMDHHSYSVJJA-UHFFFAOYSA-N -1 3 180.207 0.489 10 0 ACAEHM O=c1cc(OC[C@@H]2CCCO2)nc[n-]1 236412065 573613394 /nfs/dbraw/zinc/61/33/94/573613394.db2.gz CJJABQMYTBRXKX-ZETCQYMHSA-N -1 3 196.206 0.328 10 0 ACAEHM CN(C)c1ccc([C@@H](N)CC(=O)[O-])o1 308406572 573613499 /nfs/dbraw/zinc/61/34/99/573613499.db2.gz RNFBLEYNJBQGCM-LURJTMIESA-N -1 3 198.222 0.820 10 0 ACAEHM O=c1cc(OCC2CC2)nc[n-]1 236411940 573614449 /nfs/dbraw/zinc/61/44/49/573614449.db2.gz LELQLHMUWXUMBG-UHFFFAOYSA-N -1 3 166.180 0.559 10 0 ACAEHM O=c1cc(Cc2cccnc2)nc[n-]1 236411007 573616391 /nfs/dbraw/zinc/61/63/91/573616391.db2.gz UJBXHAVRBLEVPM-UHFFFAOYSA-N -1 3 187.202 0.756 10 0 ACAEHM C[C@@H](CC1CC1)N1CC(=O)[N-]C1=O 86786268 573617381 /nfs/dbraw/zinc/61/73/81/573617381.db2.gz XCDCOLPAPZCYBK-LURJTMIESA-N -1 3 182.223 0.727 10 0 ACAEHM Cc1ncccc1N1CC(=O)[N-]C1=O 86788031 573616704 /nfs/dbraw/zinc/61/67/04/573616704.db2.gz NJQZKRUHBFNNDO-UHFFFAOYSA-N -1 3 191.190 0.446 10 0 ACAEHM C[C@H]([C@@H]1CCCO1)N1CC(=O)[N-]C1=O 86785631 573616757 /nfs/dbraw/zinc/61/67/57/573616757.db2.gz NVHFDGDDSYEDNA-RQJHMYQMSA-N -1 3 198.222 0.106 10 0 ACAEHM O=Cc1ccc2c(c1)[N-]C(=O)C2=O 75565038 573616945 /nfs/dbraw/zinc/61/69/45/573616945.db2.gz VAWUEFSAMKXCBU-UHFFFAOYSA-N -1 3 175.143 0.634 10 0 ACAEHM C[C@@H]([C@@H]1CCCO1)N1CC(=O)[N-]C1=O 86785628 573617047 /nfs/dbraw/zinc/61/70/47/573617047.db2.gz NVHFDGDDSYEDNA-BQBZGAKWSA-N -1 3 198.222 0.106 10 0 ACAEHM C[C@@H]1CCC[C@H]1N1CC(=O)[N-]C1=O 86786306 573617065 /nfs/dbraw/zinc/61/70/65/573617065.db2.gz ILSYORONTNXLJK-RNFRBKRXSA-N -1 3 182.223 0.727 10 0 ACAEHM Cc1ccncc1N1CC(=O)[N-]C1=O 86786147 573617208 /nfs/dbraw/zinc/61/72/08/573617208.db2.gz BGDHSCOAXZCJOD-UHFFFAOYSA-N -1 3 191.190 0.446 10 0 ACAEHM CCC(CC)N1CC(=O)[N-]C1=O 86785060 573621497 /nfs/dbraw/zinc/62/14/97/573621497.db2.gz JBFLVXXHHKQYDN-UHFFFAOYSA-N -1 3 170.212 0.727 10 0 ACAEHM O=C1CN(CCc2ccco2)C(=O)[N-]1 86786983 573621636 /nfs/dbraw/zinc/62/16/36/573621636.db2.gz SJWNZCJGHSVFRR-UHFFFAOYSA-N -1 3 194.190 0.374 10 0 ACAEHM CCC[C@H](C)N1CC(=O)[N-]C1=O 86784910 573621727 /nfs/dbraw/zinc/62/17/27/573621727.db2.gz IVQIIUUQQVEWOP-LURJTMIESA-N -1 3 170.212 0.727 10 0 ACAEHM CC[C@H](C)[C@@H](C)N1CC(=O)[N-]C1=O 86786886 573621804 /nfs/dbraw/zinc/62/18/04/573621804.db2.gz PVTNHQYXPVTDJZ-NKWVEPMBSA-N -1 3 184.239 0.973 10 0 ACAEHM CC(C)[C@@H](C)CN1CC(=O)[N-]C1=O 86787788 573621858 /nfs/dbraw/zinc/62/18/58/573621858.db2.gz ABAVRCZNKXNMDS-ZETCQYMHSA-N -1 3 184.239 0.830 10 0 ACAEHM CO[C@H]1CCC[C@@H]1N1CC(=O)[N-]C1=O 86785914 573621879 /nfs/dbraw/zinc/62/18/79/573621879.db2.gz TXTUECHBVFWCBR-BQBZGAKWSA-N -1 3 198.222 0.106 10 0 ACAEHM O=C1CN(C[C@@H]2CC=CCC2)C(=O)[N-]1 86787248 573621941 /nfs/dbraw/zinc/62/19/41/573621941.db2.gz KPNDDENICMVTSB-MRVPVSSYSA-N -1 3 194.234 0.895 10 0 ACAEHM CC1(C)C[C@@H]1N1CC(=O)[N-]C1=O 86786930 573621968 /nfs/dbraw/zinc/62/19/68/573621968.db2.gz PQJZOHJPASQGMP-YFKPBYRVSA-N -1 3 168.196 0.337 10 0 ACAEHM O=C1CN(C[C@H]2CCCCO2)C(=O)[N-]1 86786768 573622011 /nfs/dbraw/zinc/62/20/11/573622011.db2.gz PVMGCORZHUUFFU-SSDOTTSWSA-N -1 3 198.222 0.107 10 0 ACAEHM CC(C)[C@H](C)N1CC(=O)[N-]C1=O 86784693 573622036 /nfs/dbraw/zinc/62/20/36/573622036.db2.gz NHVJHBRDWGKALI-LURJTMIESA-N -1 3 170.212 0.583 10 0 ACAEHM COC(=O)CNCc1ccc([O-])cn1 86789975 573622078 /nfs/dbraw/zinc/62/20/78/573622078.db2.gz KLEIQRANYTZRAC-UHFFFAOYSA-N -1 3 196.206 0.050 10 0 ACAEHM CCC[C@@H](C)N1CC(=O)[N-]C1=O 86784907 573622091 /nfs/dbraw/zinc/62/20/91/573622091.db2.gz IVQIIUUQQVEWOP-ZCFIWIBFSA-N -1 3 170.212 0.727 10 0 ACAEHM CC[C@@H](C)[C@@H](C)N1CC(=O)[N-]C1=O 86786883 573622205 /nfs/dbraw/zinc/62/22/05/573622205.db2.gz PVTNHQYXPVTDJZ-RNFRBKRXSA-N -1 3 184.239 0.973 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@H](c2cn[nH]c2)NC1 107463604 573625529 /nfs/dbraw/zinc/62/55/29/573625529.db2.gz UXWGMIDOHMXQJI-HTRCEHHLSA-N -1 3 195.222 0.535 10 0 ACAEHM N[C@@H](/C=C/c1ccccc1O)C(=O)[O-] 257837919 573625669 /nfs/dbraw/zinc/62/56/69/573625669.db2.gz LDOXJHNMHSKEMC-GJIOHYHPSA-N -1 3 193.202 0.817 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@H](c2cn[nH]c2)NC1 107463602 573627741 /nfs/dbraw/zinc/62/77/41/573627741.db2.gz UXWGMIDOHMXQJI-SVRRBLITSA-N -1 3 195.222 0.535 10 0 ACAEHM C[C@@](N)(CC(=O)[O-])c1ccc(F)cn1 96554471 573628096 /nfs/dbraw/zinc/62/80/96/573628096.db2.gz CZXLFZUAAHTXQI-SECBINFHSA-N -1 3 198.197 0.869 10 0 ACAEHM Cc1cc(=O)oc2nc[n-]c(=O)c12 238453036 573628616 /nfs/dbraw/zinc/62/86/16/573628616.db2.gz WOSBPJXCEWKPCO-UHFFFAOYSA-N -1 3 178.147 0.185 10 0 ACAEHM O=C([O-])[C@H]1CC[C@H](c2cn[nH]c2)NC1 107463600 573628631 /nfs/dbraw/zinc/62/86/31/573628631.db2.gz UXWGMIDOHMXQJI-POYBYMJQSA-N -1 3 195.222 0.535 10 0 ACAEHM C[C@](N)(CC(=O)[O-])c1ccc(F)cn1 96554474 573628723 /nfs/dbraw/zinc/62/87/23/573628723.db2.gz CZXLFZUAAHTXQI-VIFPVBQESA-N -1 3 198.197 0.869 10 0 ACAEHM C[C@H]1CN(C(=S)[S-])C[C@H](C)N1 238460103 573630210 /nfs/dbraw/zinc/63/02/10/573630210.db2.gz XCDVUFABMVXQAQ-WDSKDSINSA-N -1 3 190.337 0.883 10 0 ACAEHM C[C@H]1CN(C(=S)[S-])C[C@@H](C)N1 238460084 573630277 /nfs/dbraw/zinc/63/02/77/573630277.db2.gz XCDVUFABMVXQAQ-OLQVQODUSA-N -1 3 190.337 0.883 10 0 ACAEHM CCOC(=O)SC[C@@H](N)C(=O)[O-] 238293125 573635117 /nfs/dbraw/zinc/63/51/17/573635117.db2.gz GDYRVOLPHUETCH-SCSAIBSYSA-N -1 3 193.224 0.288 10 0 ACAEHM C[C@H](O)c1ccccc1[C@@H](N)C(=O)[O-] 259538421 573634775 /nfs/dbraw/zinc/63/47/75/573634775.db2.gz UTZRIZVOMRRORB-IMTBSYHQSA-N -1 3 195.218 0.824 10 0 ACAEHM C[C@]1(C(=O)[O-])CCNC[C@@H]1F 238460510 573634971 /nfs/dbraw/zinc/63/49/71/573634971.db2.gz IBQYFZXBBRPEOM-FSPLSTOPSA-N -1 3 161.176 0.409 10 0 ACAEHM Cc1c(N)nc([C@H]2C[C@@H]2C)[n-]c1=O 83805911 573643041 /nfs/dbraw/zinc/64/30/41/573643041.db2.gz ZGHZHOWUENLFKJ-NJGYIYPDSA-N -1 3 179.223 0.784 10 0 ACAEHM C[C@H]1COC[C@@H]1N1CC(C)(C(=O)[O-])C1 687971227 573643366 /nfs/dbraw/zinc/64/33/66/573643366.db2.gz GKKKFEXMDWXMOQ-YUMQZZPRSA-N -1 3 199.250 0.428 10 0 ACAEHM O=C([O-])[C@H]1COC[C@H](C2CCCC2)N1 257840903 573647697 /nfs/dbraw/zinc/64/76/97/573647697.db2.gz JYRREWSKIDHPKQ-RKDXNWHRSA-N -1 3 199.250 0.618 10 0 ACAEHM C[C@@H]1COC[C@H]1N1CC(C)(C(=O)[O-])C1 687971215 573647760 /nfs/dbraw/zinc/64/77/60/573647760.db2.gz GKKKFEXMDWXMOQ-HTQZYQBOSA-N -1 3 199.250 0.428 10 0 ACAEHM CC1(C)CCCC[C@]1(N)c1nnn[n-]1 86849885 573648865 /nfs/dbraw/zinc/64/88/65/573648865.db2.gz OQXCZWINOURWRH-VIFPVBQESA-N -1 3 195.270 0.954 10 0 ACAEHM CN[C@@H](C)C1=N[C@H](C(=O)[O-])CS1 257839852 573648955 /nfs/dbraw/zinc/64/89/55/573648955.db2.gz LUFNFGVOWQVMTB-WHFBIAKZSA-N -1 3 188.252 0.193 10 0 ACAEHM CN(C)Cc1ccc([O-])cn1 96867673 573651425 /nfs/dbraw/zinc/65/14/25/573651425.db2.gz RBMWEZIZQLZDEA-UHFFFAOYSA-N -1 3 152.197 0.849 10 0 ACAEHM O=C([O-])[C@@H]1COC[C@@H](C2CCCC2)N1 257840902 573651447 /nfs/dbraw/zinc/65/14/47/573651447.db2.gz JYRREWSKIDHPKQ-IUCAKERBSA-N -1 3 199.250 0.618 10 0 ACAEHM O=C([O-])[C@@H]1COC[C@H](C2CCCC2)N1 257840900 573651813 /nfs/dbraw/zinc/65/18/13/573651813.db2.gz JYRREWSKIDHPKQ-BDAKNGLRSA-N -1 3 199.250 0.618 10 0 ACAEHM CN[C@@H](C)C1=N[C@@H](C(=O)[O-])CS1 257839848 573652002 /nfs/dbraw/zinc/65/20/02/573652002.db2.gz LUFNFGVOWQVMTB-CRCLSJGQSA-N -1 3 188.252 0.193 10 0 ACAEHM NC(=S)c1ccc([O-])cn1 96868721 573653051 /nfs/dbraw/zinc/65/30/51/573653051.db2.gz OPTFOQCRUSNMIE-UHFFFAOYSA-N -1 3 154.194 0.421 10 0 ACAEHM CCC[C@@](N)(CF)C(=O)[O-] 258508594 573655262 /nfs/dbraw/zinc/65/52/62/573655262.db2.gz LBVUDLPXUWDVIL-ZCFIWIBFSA-N -1 3 149.165 0.538 10 0 ACAEHM N[C@@H]1CCCn2cc(C(=O)[O-])nc21 107826657 573657342 /nfs/dbraw/zinc/65/73/42/573657342.db2.gz FTOBKERSUIWWTG-RXMQYKEDSA-N -1 3 181.195 0.375 10 0 ACAEHM COc1cc([O-])c(CON)c(F)c1 258083329 573657393 /nfs/dbraw/zinc/65/73/93/573657393.db2.gz NIBGBTGLGFGNAW-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM C[C@@H]1C[C@@H](N)c2nc(C(=O)[O-])cn2C1 107827147 573657464 /nfs/dbraw/zinc/65/74/64/573657464.db2.gz FGUZLBSJBFUUHA-PHDIDXHHSA-N -1 3 195.222 0.621 10 0 ACAEHM CC(=O)[C@H](C)N1CCC(C(=O)[O-])CC1 107840238 573657485 /nfs/dbraw/zinc/65/74/85/573657485.db2.gz SFZXZJAHDXEUPZ-ZETCQYMHSA-N -1 3 199.250 0.761 10 0 ACAEHM Nc1c(CC(=O)[O-])nc2n1CCCC2 107842043 573657558 /nfs/dbraw/zinc/65/75/58/573657558.db2.gz ULRCULDHCKEQEN-UHFFFAOYSA-N -1 3 195.222 0.429 10 0 ACAEHM N[C@H]1C[C@H](F)Cn2cc(C(=O)[O-])nc21 107823161 573657686 /nfs/dbraw/zinc/65/76/86/573657686.db2.gz ISIZFEIRYMQLCU-WHFBIAKZSA-N -1 3 199.185 0.323 10 0 ACAEHM NCn1cnc2cccc([O-])c2c1=O 258080920 573658217 /nfs/dbraw/zinc/65/82/17/573658217.db2.gz FVUFJUFJGLQOMP-UHFFFAOYSA-N -1 3 191.190 0.018 10 0 ACAEHM NCc1c[n-]n(C2CCC2)c1=O 258081616 573658310 /nfs/dbraw/zinc/65/83/10/573658310.db2.gz UBGCUZVLMSCHEF-UHFFFAOYSA-N -1 3 167.212 0.772 10 0 ACAEHM Cc1ncc(CNC=S)c(=O)[n-]1 238472545 573658685 /nfs/dbraw/zinc/65/86/85/573658685.db2.gz XWPUXRJKFQMMLH-UHFFFAOYSA-N -1 3 183.236 0.125 10 0 ACAEHM Cc1ccc(CO)c([C@H](N)C(=O)[O-])c1 238472289 573658717 /nfs/dbraw/zinc/65/87/17/573658717.db2.gz PTBGPDOHTNKSDO-VIFPVBQESA-N -1 3 195.218 0.572 10 0 ACAEHM N[C@H]1C[C@@H](F)Cn2cc(C(=O)[O-])nc21 107823157 573659466 /nfs/dbraw/zinc/65/94/66/573659466.db2.gz ISIZFEIRYMQLCU-UHNVWZDZSA-N -1 3 199.185 0.323 10 0 ACAEHM CC(=O)[C@@H](C)N1CCC(C(=O)[O-])CC1 107840242 573659482 /nfs/dbraw/zinc/65/94/82/573659482.db2.gz SFZXZJAHDXEUPZ-SSDOTTSWSA-N -1 3 199.250 0.761 10 0 ACAEHM Cc1ccc(CO)c([C@@H](N)C(=O)[O-])c1 238472006 573659557 /nfs/dbraw/zinc/65/95/57/573659557.db2.gz PTBGPDOHTNKSDO-SECBINFHSA-N -1 3 195.218 0.572 10 0 ACAEHM NCc1nn(C2CCCC2)c(=O)[n-]1 259617599 573659631 /nfs/dbraw/zinc/65/96/31/573659631.db2.gz FBAWZIWXWRWUDG-UHFFFAOYSA-N -1 3 182.227 0.558 10 0 ACAEHM N[C@@H]1C[C@H](F)Cn2cc(C(=O)[O-])nc21 107823166 573662662 /nfs/dbraw/zinc/66/26/62/573662662.db2.gz ISIZFEIRYMQLCU-CRCLSJGQSA-N -1 3 199.185 0.323 10 0 ACAEHM CC(=O)[C@@H](C)N1CCC[C@H](C(=O)[O-])C1 107840306 573662801 /nfs/dbraw/zinc/66/28/01/573662801.db2.gz HZELWFZTZJIQGC-APPZFPTMSA-N -1 3 199.250 0.761 10 0 ACAEHM O=c1[nH]c2cccc([O-])c2n1CCO 258084135 573663125 /nfs/dbraw/zinc/66/31/25/573663125.db2.gz MYTZXJQPIUTVDZ-UHFFFAOYSA-N -1 3 194.190 0.028 10 0 ACAEHM C[C@@H]1C[C@H](N)c2nc(C(=O)[O-])cn2C1 107827142 573663158 /nfs/dbraw/zinc/66/31/58/573663158.db2.gz FGUZLBSJBFUUHA-RITPCOANSA-N -1 3 195.222 0.621 10 0 ACAEHM CN1CC(CC(F)F)(C(=O)[O-])C1 259546071 573665399 /nfs/dbraw/zinc/66/53/99/573665399.db2.gz CEEPDCFZQJJAAI-UHFFFAOYSA-N -1 3 179.166 0.658 10 0 ACAEHM [O-]c1cc2c(cc1F)CCN[C@@H]2CO 75643946 573667319 /nfs/dbraw/zinc/66/73/19/573667319.db2.gz BCOWNEASGGPSQW-SECBINFHSA-N -1 3 197.209 0.710 10 0 ACAEHM O=C([O-])/C=C/N[C@@H]1CCN(C2CC2)C1 236444524 573678663 /nfs/dbraw/zinc/67/86/63/573678663.db2.gz PYOHAVQWYWKLRW-RYEJSQLPSA-N -1 3 196.250 0.411 10 0 ACAEHM CO[C@@H](C(=O)[O-])C1CCN(C)CC1 259551817 573681570 /nfs/dbraw/zinc/68/15/70/573681570.db2.gz CQKAXKRZTDKVER-MRVPVSSYSA-N -1 3 187.239 0.428 10 0 ACAEHM CO[C@H](C(=O)[O-])C1CCN(C)CC1 259551823 573681626 /nfs/dbraw/zinc/68/16/26/573681626.db2.gz CQKAXKRZTDKVER-QMMMGPOBSA-N -1 3 187.239 0.428 10 0 ACAEHM O=C([O-])/C=C/N[C@H]1CCN(C2CC2)C1 236444773 573681863 /nfs/dbraw/zinc/68/18/63/573681863.db2.gz PYOHAVQWYWKLRW-WGAJWPLOSA-N -1 3 196.250 0.411 10 0 ACAEHM C[C@](O)(c1ccccc1)[C@H](N)C(=O)[O-] 238470549 573685743 /nfs/dbraw/zinc/68/57/43/573685743.db2.gz AZRLKEYYSZJCPP-SCZZXKLOSA-N -1 3 195.218 0.306 10 0 ACAEHM CC(C)n1ncnc1[C@H](N)CC(=O)[O-] 214936072 573687316 /nfs/dbraw/zinc/68/73/16/573687316.db2.gz SEHQJKLNJPEVKX-ZCFIWIBFSA-N -1 3 198.226 0.334 10 0 ACAEHM [O-]c1cccn2c(CO)ncc12 258510920 573687507 /nfs/dbraw/zinc/68/75/07/573687507.db2.gz LIXIPIDTIPYLRY-UHFFFAOYSA-N -1 3 164.164 0.532 10 0 ACAEHM C[C@@H](C1CC1)N1CCOC[C@@H]1C(=O)[O-] 83877482 573690586 /nfs/dbraw/zinc/69/05/86/573690586.db2.gz GRBIYFMMYSBJRA-IONNQARKSA-N -1 3 199.250 0.570 10 0 ACAEHM CC(C)n1cc([C@H](N)CC(=O)[O-])nn1 214935952 573690682 /nfs/dbraw/zinc/69/06/82/573690682.db2.gz GUKJCYVJGZGTFO-ZCFIWIBFSA-N -1 3 198.226 0.334 10 0 ACAEHM CC(C)[N-]S(=O)(=O)c1cc[nH]n1 223247402 573690760 /nfs/dbraw/zinc/69/07/60/573690760.db2.gz IKULFHNNGBSUEM-UHFFFAOYSA-N -1 3 189.240 0.096 10 0 ACAEHM Cc1cc(O)cc([C@](C)(N)C(=O)[O-])c1 238479984 573692053 /nfs/dbraw/zinc/69/20/53/573692053.db2.gz FXXXTNYECVREFN-JTQLQIEISA-N -1 3 195.218 0.959 10 0 ACAEHM NC[C@@H](O)c1c(F)ccc(F)c1[O-] 258093552 573692262 /nfs/dbraw/zinc/69/22/62/573692262.db2.gz OESMJUUIKWHNEP-ZCFIWIBFSA-N -1 3 189.161 0.663 10 0 ACAEHM CSc1ncccc1[C@H](N)C(=O)[O-] 214940759 573693721 /nfs/dbraw/zinc/69/37/21/573693721.db2.gz GRASIUUOVDKHHF-LURJTMIESA-N -1 3 198.247 0.888 10 0 ACAEHM C/C(=C/C(=O)[O-])CN1CCN(C)CC1 215634573 573693458 /nfs/dbraw/zinc/69/34/58/573693458.db2.gz GHLWEOPOBLHFAD-CLFYSBASSA-N -1 3 198.266 0.265 10 0 ACAEHM CSc1ncccc1[C@@H](N)C(=O)[O-] 214940808 573693529 /nfs/dbraw/zinc/69/35/29/573693529.db2.gz GRASIUUOVDKHHF-ZCFIWIBFSA-N -1 3 198.247 0.888 10 0 ACAEHM Cc1cc([O-])cc2c1NC(=O)C2=O 238480933 573694559 /nfs/dbraw/zinc/69/45/59/573694559.db2.gz HDKUDASBVPSNGE-UHFFFAOYSA-N -1 3 177.159 0.835 10 0 ACAEHM Cc1nn(CCN(C)C)c(C)c1[O-] 83893175 573696210 /nfs/dbraw/zinc/69/62/10/573696210.db2.gz AFARXLSPFDJFEX-UHFFFAOYSA-N -1 3 183.255 0.767 10 0 ACAEHM CN1CC[C@H](C(F)(F)F)[C@H]1C(=O)[O-] 257851305 573696257 /nfs/dbraw/zinc/69/62/57/573696257.db2.gz OZMWWGVGEAZBPU-WHFBIAKZSA-N -1 3 197.156 0.954 10 0 ACAEHM CN1CC[C@@H](C(F)(F)F)[C@H]1C(=O)[O-] 257851304 573696341 /nfs/dbraw/zinc/69/63/41/573696341.db2.gz OZMWWGVGEAZBPU-UHNVWZDZSA-N -1 3 197.156 0.954 10 0 ACAEHM [O-]c1c(F)ccc2c1CCN[C@@H]2CO 75795152 573696477 /nfs/dbraw/zinc/69/64/77/573696477.db2.gz DAVYVUUTALTRSK-SECBINFHSA-N -1 3 197.209 0.710 10 0 ACAEHM CN1CC[C@H](C(F)(F)F)[C@@H]1C(=O)[O-] 257851300 573696532 /nfs/dbraw/zinc/69/65/32/573696532.db2.gz OZMWWGVGEAZBPU-CRCLSJGQSA-N -1 3 197.156 0.954 10 0 ACAEHM CN(C)CCc1ncc(CC(=O)[O-])o1 258087821 573696638 /nfs/dbraw/zinc/69/66/38/573696638.db2.gz MUVCCKOODCINRM-UHFFFAOYSA-N -1 3 198.222 0.406 10 0 ACAEHM [O-]c1c(F)ccc2c1CCN[C@H]2CO 75795150 573696740 /nfs/dbraw/zinc/69/67/40/573696740.db2.gz DAVYVUUTALTRSK-VIFPVBQESA-N -1 3 197.209 0.710 10 0 ACAEHM C[C@H]1C[C@@]2(CS1)NC(=O)[N-]C2=O 86936514 573702609 /nfs/dbraw/zinc/70/26/09/573702609.db2.gz OIQWSGMUDGFQTK-FFWSUHOLSA-N -1 3 186.236 0.090 10 0 ACAEHM NCc1nc2c(c(=O)[n-]1)CCSC2 257849838 573703781 /nfs/dbraw/zinc/70/37/81/573703781.db2.gz OOMKLTKAMASYQF-UHFFFAOYSA-N -1 3 197.263 0.430 10 0 ACAEHM C[C@H]1C[C@]2(CS1)NC(=O)[N-]C2=O 86936512 573703827 /nfs/dbraw/zinc/70/38/27/573703827.db2.gz OIQWSGMUDGFQTK-MHTLYPKNSA-N -1 3 186.236 0.090 10 0 ACAEHM C[C@@H]1C[C@]2(CS1)NC(=O)[N-]C2=O 86936511 573704237 /nfs/dbraw/zinc/70/42/37/573704237.db2.gz OIQWSGMUDGFQTK-CLZZGJSISA-N -1 3 186.236 0.090 10 0 ACAEHM C[C@H](N)c1c(C(=O)[O-])cnn1C 75845330 573706321 /nfs/dbraw/zinc/70/63/21/573706321.db2.gz FQPFIPMVXWVGJW-BYPYZUCNSA-N -1 3 169.184 0.138 10 0 ACAEHM O=c1nncc(-c2ccccc2O)[n-]1 257849025 573706381 /nfs/dbraw/zinc/70/63/81/573706381.db2.gz OKFKGZFLCUWYEB-UHFFFAOYSA-N -1 3 189.174 0.950 10 0 ACAEHM Cc1[nH]ccc1[C@H](N)C(=O)[O-] 238493370 573713287 /nfs/dbraw/zinc/71/32/87/573713287.db2.gz ZVOYPKGNORLURS-LURJTMIESA-N -1 3 154.169 0.408 10 0 ACAEHM O=C([O-])c1c[nH]nc1CNC1CC1 257854392 573713796 /nfs/dbraw/zinc/71/37/96/573713796.db2.gz AKFRXUVMLBIWJH-UHFFFAOYSA-N -1 3 181.195 0.360 10 0 ACAEHM Cn1ccn(-c2ccccc2[O-])c1=O 108268081 573713829 /nfs/dbraw/zinc/71/38/29/573713829.db2.gz OUYKGEBTDBVPOS-UHFFFAOYSA-N -1 3 190.202 0.882 10 0 ACAEHM O=Cc1[n-]c(=O)[nH]c1Cl 108281799 573718909 /nfs/dbraw/zinc/71/89/09/573718909.db2.gz IYPDKTZXHRFREO-UHFFFAOYSA-N -1 3 146.533 0.169 10 0 ACAEHM O=Cc1[nH]c(=O)[n-]c1Cl 108281799 573718914 /nfs/dbraw/zinc/71/89/14/573718914.db2.gz IYPDKTZXHRFREO-UHFFFAOYSA-N -1 3 146.533 0.169 10 0 ACAEHM Cc1cc2c(c(C)n1)C(=O)[N-]C2=O 238494174 573719062 /nfs/dbraw/zinc/71/90/62/573719062.db2.gz PVAPCUYNHQXNKG-UHFFFAOYSA-N -1 3 176.175 0.582 10 0 ACAEHM CN(C)C[C@@H]1CC[C@@H](CC(=O)[O-])C1=O 238320543 573719449 /nfs/dbraw/zinc/71/94/49/573719449.db2.gz DVBNAIAXYBMJCQ-YUMQZZPRSA-N -1 3 199.250 0.618 10 0 ACAEHM Cc1ccc([C@](N)(CO)C(=O)[O-])cc1 238493914 573719460 /nfs/dbraw/zinc/71/94/60/573719460.db2.gz RYELNFVBSGADQH-SNVBAGLBSA-N -1 3 195.218 0.226 10 0 ACAEHM CCSC[C@@]1(C)NC(=O)[N-]C1=O 223312314 573720924 /nfs/dbraw/zinc/72/09/24/573720924.db2.gz NEELXQVSFGKCLZ-SSDOTTSWSA-N -1 3 188.252 0.338 10 0 ACAEHM COc1cc(F)c([O-])cc1C(=O)CN 258105714 573721290 /nfs/dbraw/zinc/72/12/90/573721290.db2.gz KWOJZKMNOLZDDL-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM O=Cc1cnc2ccc([O-])cn12 258512615 573723649 /nfs/dbraw/zinc/72/36/49/573723649.db2.gz LLSZKNPDOHRPLU-UHFFFAOYSA-N -1 3 162.148 0.852 10 0 ACAEHM CCN(C)C(=O)[N-]C(=N)SC 143019228 573724958 /nfs/dbraw/zinc/72/49/58/573724958.db2.gz BLVUQLVJKZDDBN-UHFFFAOYSA-N -1 3 175.257 0.945 10 0 ACAEHM N[C@@H](C(=O)[O-])C1=CCCCO1 108283887 573725249 /nfs/dbraw/zinc/72/52/49/573725249.db2.gz MLIPCUQDFFCYQX-ZCFIWIBFSA-N -1 3 157.169 0.093 10 0 ACAEHM COCc1cccc([C@H](N)C(=O)[O-])c1 83968673 573725262 /nfs/dbraw/zinc/72/52/62/573725262.db2.gz DCYIHLWBTZEINZ-VIFPVBQESA-N -1 3 195.218 0.917 10 0 ACAEHM Cc1cc2c(=O)n(C)c(=O)[n-]c2o1 238495093 573725583 /nfs/dbraw/zinc/72/55/83/573725583.db2.gz HUBHHRJYCKDKJC-UHFFFAOYSA-N -1 3 180.163 0.128 10 0 ACAEHM NCc1ccc2cnc(C(=O)[O-])cn12 258107632 573728433 /nfs/dbraw/zinc/72/84/33/573728433.db2.gz YNHJUXWMYJOOCO-UHFFFAOYSA-N -1 3 191.190 0.491 10 0 ACAEHM Cc1nn2c(=O)ncc(C)c2[n-]1 238488245 573728082 /nfs/dbraw/zinc/72/80/82/573728082.db2.gz GJVKPGLPXFYBQV-UHFFFAOYSA-N -1 3 164.168 0.034 10 0 ACAEHM O=c1cc(CCCO)[nH]c(=S)[n-]1 144818717 573730509 /nfs/dbraw/zinc/73/05/09/573730509.db2.gz FKHWRFXPHSRWHT-UHFFFAOYSA-N -1 3 186.236 0.396 10 0 ACAEHM Cc1nccc(C(N)=S)c1[O-] 238488751 573735085 /nfs/dbraw/zinc/73/50/85/573735085.db2.gz YEEMAZJAJURUFC-UHFFFAOYSA-N -1 3 168.221 0.730 10 0 ACAEHM CSc1nc(=O)[n-]c(C)c1N 108289419 573736412 /nfs/dbraw/zinc/73/64/12/573736412.db2.gz UDLFDMYBCAZOOM-UHFFFAOYSA-N -1 3 171.225 0.795 10 0 ACAEHM NCc1ccc2c(C(=O)[O-])nccn12 258114709 573738323 /nfs/dbraw/zinc/73/83/23/573738323.db2.gz ZGCJKIMVYYMJMS-UHFFFAOYSA-N -1 3 191.190 0.491 10 0 ACAEHM NCc1cc(=O)n(-c2nccs2)[n-]1 125004350 573738507 /nfs/dbraw/zinc/73/85/07/573738507.db2.gz PXJWWNVDCJVUPI-UHFFFAOYSA-N -1 3 196.235 0.195 10 0 ACAEHM CCNCc1sncc1C(=O)[O-] 257858739 573738554 /nfs/dbraw/zinc/73/85/54/573738554.db2.gz BLGOLVLEWPOICF-UHFFFAOYSA-N -1 3 186.236 0.951 10 0 ACAEHM CC[C@H](C)[C@@H](N)c1c([O-])c(=O)c1=O 224994035 573738567 /nfs/dbraw/zinc/73/85/67/573738567.db2.gz TZVNDQIHAKZSAO-UJURSFKZSA-N -1 3 183.207 0.034 10 0 ACAEHM CC[C@@H](C)[C@H](N)c1c([O-])c(=O)c1=O 224993920 573738673 /nfs/dbraw/zinc/73/86/73/573738673.db2.gz TZVNDQIHAKZSAO-XINAWCOVSA-N -1 3 183.207 0.034 10 0 ACAEHM C/C(=C\CN1CC[C@@H](O)C1)C(=O)[O-] 84002983 573738770 /nfs/dbraw/zinc/73/87/70/573738770.db2.gz WIJLRDNUTJJFBD-LPJHWYKZSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C([O-])c1cc(CNC2CCC2)[nH]n1 257858650 573738850 /nfs/dbraw/zinc/73/88/50/573738850.db2.gz BHMYKYSJCDGYFR-UHFFFAOYSA-N -1 3 195.222 0.750 10 0 ACAEHM CN1CCCC[C@@](F)(C(=O)[O-])C1 108291002 573738866 /nfs/dbraw/zinc/73/88/66/573738866.db2.gz SLHKSOPFAJFCFM-QMMMGPOBSA-N -1 3 175.203 0.895 10 0 ACAEHM CN1[C@H](CC(=O)[O-])COCC1(C)C 108299390 573743124 /nfs/dbraw/zinc/74/31/24/573743124.db2.gz QEMIZPIFQCOHFW-SSDOTTSWSA-N -1 3 187.239 0.570 10 0 ACAEHM CC(C)S(=O)(=O)[N-]CC(F)F 98000513 573745246 /nfs/dbraw/zinc/74/52/46/573745246.db2.gz HYLDUDFKWCDGSV-UHFFFAOYSA-N -1 3 187.211 0.579 10 0 ACAEHM Nc1n[nH]c2nc(C3CC3)[n-]c(=O)c12 108301198 573745256 /nfs/dbraw/zinc/74/52/56/573745256.db2.gz QFAUPDSQNRDZFF-UHFFFAOYSA-N -1 3 191.194 0.518 10 0 ACAEHM Nc1cc([O-])c2c(c1)CCC(=O)N2 257862666 573747058 /nfs/dbraw/zinc/74/70/58/573747058.db2.gz CKRSBGUZGYLHML-UHFFFAOYSA-N -1 3 178.191 0.859 10 0 ACAEHM C[C@H](C(=O)[O-])n1cnc2c1CNCC2 257873548 573750529 /nfs/dbraw/zinc/75/05/29/573750529.db2.gz UBDCRZOIMXBMBY-ZCFIWIBFSA-N -1 3 195.222 0.174 10 0 ACAEHM CN1C(=O)Cc2cc(O)cc([O-])c21 257868516 573760446 /nfs/dbraw/zinc/76/04/46/573760446.db2.gz DRSLOJBPHWKCGN-UHFFFAOYSA-N -1 3 179.175 0.617 10 0 ACAEHM CN[C@@H](C)c1nc(OC)c(C)c(=O)[n-]1 257870264 573760523 /nfs/dbraw/zinc/76/05/23/573760523.db2.gz SVHCHBMNOGOBHO-LURJTMIESA-N -1 3 197.238 0.780 10 0 ACAEHM CC(=O)Nc1cccc([O-])c1C(N)=O 238088911 573763650 /nfs/dbraw/zinc/76/36/50/573763650.db2.gz BPXIYXCBESRCHI-UHFFFAOYSA-N -1 3 194.190 0.450 10 0 ACAEHM CC(C)c1nc2c(c(=O)[n-]1)CNCC2 107357091 573763766 /nfs/dbraw/zinc/76/37/66/573763766.db2.gz WWOXSXNSDHGOAZ-SSDOTTSWSA-N -1 3 193.250 0.632 10 0 ACAEHM CC(C)[NH2+]Cc1[n-]ncc1C(=O)[O-] 257868485 573764174 /nfs/dbraw/zinc/76/41/74/573764174.db2.gz DQIWWPMKIXEXRR-UHFFFAOYSA-N -1 3 183.211 0.606 10 0 ACAEHM CC(C)NCc1n[nH]cc1C(=O)[O-] 257868485 573764179 /nfs/dbraw/zinc/76/41/79/573764179.db2.gz DQIWWPMKIXEXRR-UHFFFAOYSA-N -1 3 183.211 0.606 10 0 ACAEHM C[C@H]1CN(C)CCN1CCC(=O)[O-] 108339648 573767107 /nfs/dbraw/zinc/76/71/07/573767107.db2.gz ROWAUBCZKUWAJV-QMMMGPOBSA-N -1 3 186.255 0.097 10 0 ACAEHM CC[C@@](N)(CF)C(=O)[O-] 257870448 573767358 /nfs/dbraw/zinc/76/73/58/573767358.db2.gz XYFUGQMIGXCWOS-RXMQYKEDSA-N -1 3 135.138 0.148 10 0 ACAEHM CC[C@](N)(CF)C(=O)[O-] 257870449 573767362 /nfs/dbraw/zinc/76/73/62/573767362.db2.gz XYFUGQMIGXCWOS-YFKPBYRVSA-N -1 3 135.138 0.148 10 0 ACAEHM CC(C)c1nnc(S(C)(=O)=O)[n-]1 108340486 573767467 /nfs/dbraw/zinc/76/74/67/573767467.db2.gz VQRVNMMJWHPXHO-UHFFFAOYSA-N -1 3 189.240 0.332 10 0 ACAEHM CC(C)c1n[n-]c(S(C)(=O)=O)n1 108340486 573767470 /nfs/dbraw/zinc/76/74/70/573767470.db2.gz VQRVNMMJWHPXHO-UHFFFAOYSA-N -1 3 189.240 0.332 10 0 ACAEHM O=C([O-])c1oncc1CNC1CC1 257871128 573767655 /nfs/dbraw/zinc/76/76/55/573767655.db2.gz FJGNCKWBFLHPOF-UHFFFAOYSA-N -1 3 182.179 0.625 10 0 ACAEHM C[C@@H]1CN(C)CCN1CCC(=O)[O-] 108339646 573767765 /nfs/dbraw/zinc/76/77/65/573767765.db2.gz ROWAUBCZKUWAJV-MRVPVSSYSA-N -1 3 186.255 0.097 10 0 ACAEHM O=C1CCN([C@H](C(=O)[O-])C2CC2)CC1 84093813 573767856 /nfs/dbraw/zinc/76/78/56/573767856.db2.gz ZURZJLGJOOTWDS-VIFPVBQESA-N -1 3 197.234 0.515 10 0 ACAEHM CN1CCC[C@H](C(=O)CCC(=O)[O-])C1 259177874 573770473 /nfs/dbraw/zinc/77/04/73/573770473.db2.gz MZGSJYGYUZLSQT-QMMMGPOBSA-N -1 3 199.250 0.762 10 0 ACAEHM COC(=O)C(=O)[N-]c1ccc(C)o1 258932590 573770495 /nfs/dbraw/zinc/77/04/95/573770495.db2.gz XPGKAKWKMIGTSA-UHFFFAOYSA-N -1 3 183.163 0.700 10 0 ACAEHM CCC[C@H](C(=O)[O-])n1cc(CN)cn1 308713169 573770619 /nfs/dbraw/zinc/77/06/19/573770619.db2.gz ZWPGCKUOBZGELW-MRVPVSSYSA-N -1 3 197.238 0.768 10 0 ACAEHM O=C1CCN([C@@H](C(=O)[O-])C2CC2)CC1 84093815 573770693 /nfs/dbraw/zinc/77/06/93/573770693.db2.gz ZURZJLGJOOTWDS-SECBINFHSA-N -1 3 197.234 0.515 10 0 ACAEHM Cc1nc2cc[n-]n2c(=O)c1N 238508576 573770795 /nfs/dbraw/zinc/77/07/95/573770795.db2.gz HJJQFDQXIWGROE-UHFFFAOYSA-N -1 3 164.168 0.326 10 0 ACAEHM CC(=O)C=C([O-])N=c1ccccn1C 585145600 573770871 /nfs/dbraw/zinc/77/08/71/573770871.db2.gz FEBCUAXEIBMJPQ-UHFFFAOYSA-N -1 3 192.218 0.432 10 0 ACAEHM Cn1c(CN)ccc1C(=O)[O-] 108366564 573773057 /nfs/dbraw/zinc/77/30/57/573773057.db2.gz ZXRAYQMGMLKZGL-UHFFFAOYSA-N -1 3 154.169 0.182 10 0 ACAEHM CC(C)(C(=O)[O-])[C@@H](N)c1ncc[nH]1 238101690 573774477 /nfs/dbraw/zinc/77/44/77/573774477.db2.gz JSRWVGGLCNVYII-YFKPBYRVSA-N -1 3 183.211 0.520 10 0 ACAEHM Cc1ccc(N)c([C@@H](N)C(=O)[O-])c1 76135420 573776496 /nfs/dbraw/zinc/77/64/96/573776496.db2.gz HEKMFUVRYXMXHJ-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM C[C@H]1Sc2nc[n-]c(=O)c2NC1=O 238511926 573776536 /nfs/dbraw/zinc/77/65/36/573776536.db2.gz GCPQWLCVBXEIKE-GSVOUGTGSA-N -1 3 197.219 0.615 10 0 ACAEHM CCNCc1nc(C(=O)[O-])c[nH]1 257875781 573776554 /nfs/dbraw/zinc/77/65/54/573776554.db2.gz JATURRLNPCXAKI-UHFFFAOYSA-N -1 3 169.184 0.217 10 0 ACAEHM CC(C)c1nc(CN)[n-]c(=O)c1F 108370353 573776598 /nfs/dbraw/zinc/77/65/98/573776598.db2.gz NFJYUTSCMNNNHC-UHFFFAOYSA-N -1 3 185.202 0.903 10 0 ACAEHM NCc1coc(CC(=O)[O-])c1 108366630 573779059 /nfs/dbraw/zinc/77/90/59/573779059.db2.gz NSAOWRSHKGREQV-UHFFFAOYSA-N -1 3 155.153 0.365 10 0 ACAEHM Cc1ccc(N)cc1[C@H](N)C(=O)[O-] 76135421 573778562 /nfs/dbraw/zinc/77/85/62/573778562.db2.gz IBOOFYBPYFGQED-QMMMGPOBSA-N -1 3 180.207 0.662 10 0 ACAEHM NCc1nc(C2CC2)c(F)c(=O)[n-]1 108369872 573778728 /nfs/dbraw/zinc/77/87/28/573778728.db2.gz AGYYNDZNHKZZTN-UHFFFAOYSA-N -1 3 183.186 0.657 10 0 ACAEHM CNCc1sncc1C(=O)[O-] 257876208 573778884 /nfs/dbraw/zinc/77/88/84/573778884.db2.gz GIZGOFPXYVMEKU-UHFFFAOYSA-N -1 3 172.209 0.561 10 0 ACAEHM Cc1ccc(N)cc1[C@@H](N)C(=O)[O-] 76135422 573781004 /nfs/dbraw/zinc/78/10/04/573781004.db2.gz IBOOFYBPYFGQED-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM COc1c(C(=O)CN)ccc(F)c1[O-] 258129382 573781232 /nfs/dbraw/zinc/78/12/32/573781232.db2.gz MZJNUHHXMPYCRD-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM O=c1nc(CCN2CCCC2)[n-]o1 258117582 573781249 /nfs/dbraw/zinc/78/12/49/573781249.db2.gz TUUTZLOUQVPQRZ-UHFFFAOYSA-N -1 3 183.211 0.414 10 0 ACAEHM CCC(=O)C(F)=C(C)[O-] 100218154 573781808 /nfs/dbraw/zinc/78/18/08/573781808.db2.gz GMYLGHTUQBCZMO-ZCFIWIBFSA-N -1 3 132.134 0.893 10 0 ACAEHM CO[N-]C(=O)CN[C@H](C)c1ccoc1 308739579 573783606 /nfs/dbraw/zinc/78/36/06/573783606.db2.gz NSSJTSUQFBRYSS-SSDOTTSWSA-N -1 3 198.222 0.608 10 0 ACAEHM CC(C)(C)OCc1c[nH]c(=O)[n-]c1=O 238114363 573786626 /nfs/dbraw/zinc/78/66/26/573786626.db2.gz GIJXECKFKMMXSP-UHFFFAOYSA-N -1 3 198.222 0.378 10 0 ACAEHM COc1cc(C(=O)CN)c(F)cc1[O-] 108375043 573786628 /nfs/dbraw/zinc/78/66/28/573786628.db2.gz KZSXMLTXEYMJSQ-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM CC(=O)[N-]c1nc(O)cc(=O)s1 238102741 573792307 /nfs/dbraw/zinc/79/23/07/573792307.db2.gz QHGSMHZCANSOIG-UHFFFAOYSA-N -1 3 186.192 0.167 10 0 ACAEHM CC(C)N1CC(NC/C=C/C(=O)[O-])C1 393590256 573792336 /nfs/dbraw/zinc/79/23/36/573792336.db2.gz HZDIPKLPOZBPQQ-ONEGZZNKSA-N -1 3 198.266 0.309 10 0 ACAEHM Cc1ncc2c(c1[O-])CN(C(N)=O)C2 238520507 573792574 /nfs/dbraw/zinc/79/25/74/573792574.db2.gz RLUUGRUIJIFPPY-UHFFFAOYSA-N -1 3 193.206 0.490 10 0 ACAEHM Cc1ncc2c(c1[O-])[C@@H](O)O[C@@H]2O 238521115 573793401 /nfs/dbraw/zinc/79/34/01/573793401.db2.gz HMARCGRMJMSIGK-YUMQZZPRSA-N -1 3 183.163 0.108 10 0 ACAEHM C=C1C=Cc2c([nH]c(=O)[n-]c2=O)N1C 238520707 573793496 /nfs/dbraw/zinc/79/34/96/573793496.db2.gz APDRWRTZOWJJFU-UHFFFAOYSA-N -1 3 191.190 0.040 10 0 ACAEHM C=C1C=Cc2c([n-]c(=O)[nH]c2=O)N1C 238520707 573793503 /nfs/dbraw/zinc/79/35/03/573793503.db2.gz APDRWRTZOWJJFU-UHFFFAOYSA-N -1 3 191.190 0.040 10 0 ACAEHM CC(C)N1CC(NC/C=C\C(=O)[O-])C1 393590253 573793608 /nfs/dbraw/zinc/79/36/08/573793608.db2.gz HZDIPKLPOZBPQQ-ARJAWSKDSA-N -1 3 198.266 0.309 10 0 ACAEHM Cc1nnc([N-]N=O)s1 238521536 573793938 /nfs/dbraw/zinc/79/39/38/573793938.db2.gz DLHPHKRSIJSZMS-UHFFFAOYSA-N -1 3 144.159 0.940 10 0 ACAEHM Cc1ccc(N)cc1[C@](C)(N)C(=O)[O-] 238514563 573799416 /nfs/dbraw/zinc/79/94/16/573799416.db2.gz PUWOBISQTBZAQM-JTQLQIEISA-N -1 3 194.234 0.836 10 0 ACAEHM CC(=O)Nc1nc2cncnc2[n-]1 238125822 573799529 /nfs/dbraw/zinc/79/95/29/573799529.db2.gz HZRBWYKTINFIQI-UHFFFAOYSA-N -1 3 177.167 0.311 10 0 ACAEHM CCC[C@H](C)CNCc1n[nH]c(=O)[n-]1 308745911 573799775 /nfs/dbraw/zinc/79/97/75/573799775.db2.gz RFNFFTYNQWAPRE-ZETCQYMHSA-N -1 3 198.270 0.624 10 0 ACAEHM CCNCc1nc(C(=O)[O-])cn1CC 257878641 573799972 /nfs/dbraw/zinc/79/99/72/573799972.db2.gz JOYBPXYYLVFVIN-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM COCCCC(=N)[N-]C(=O)C(F)F 308438044 573800406 /nfs/dbraw/zinc/80/04/06/573800406.db2.gz XQDGJFSUCSMIRL-UHFFFAOYSA-N -1 3 194.181 0.772 10 0 ACAEHM CC(C)(C(=O)[O-])[C@H](N)c1ncc[nH]1 238105269 573800808 /nfs/dbraw/zinc/80/08/08/573800808.db2.gz JSRWVGGLCNVYII-RXMQYKEDSA-N -1 3 183.211 0.520 10 0 ACAEHM Cc1ncc2c(c1[O-])[C@@H](O)O[C@H]2O 238521209 573800871 /nfs/dbraw/zinc/80/08/71/573800871.db2.gz HMARCGRMJMSIGK-SFYZADRCSA-N -1 3 183.163 0.108 10 0 ACAEHM Cc1ccc([C@H](N)C(=O)[O-])c(C=O)c1 258128706 573800885 /nfs/dbraw/zinc/80/08/85/573800885.db2.gz RGTHYUZSSSFHNQ-VIFPVBQESA-N -1 3 193.202 0.892 10 0 ACAEHM C[C@@]1(C(=O)[O-])CNCc2cnoc21 84234700 573801363 /nfs/dbraw/zinc/80/13/63/573801363.db2.gz GYMLTMBVNGKVRQ-MRVPVSSYSA-N -1 3 182.179 0.120 10 0 ACAEHM O=C1NCCCc2n[n-]c(Cl)c21 238514278 573801594 /nfs/dbraw/zinc/80/15/94/573801594.db2.gz ZEJYHROVZRXWLR-UHFFFAOYSA-N -1 3 185.614 0.739 10 0 ACAEHM O=Cc1nc(CC(F)(F)F)n[n-]1 238514691 573802315 /nfs/dbraw/zinc/80/23/15/573802315.db2.gz JXSMHIJVAMGXDZ-UHFFFAOYSA-N -1 3 179.101 0.722 10 0 ACAEHM O=Cc1n[n-]c(CC(F)(F)F)n1 238514691 573802323 /nfs/dbraw/zinc/80/23/23/573802323.db2.gz JXSMHIJVAMGXDZ-UHFFFAOYSA-N -1 3 179.101 0.722 10 0 ACAEHM Cc1cc[nH]c1[C@@H](N)C(=O)[O-] 238528186 573803759 /nfs/dbraw/zinc/80/37/59/573803759.db2.gz APXZJNLVWPPKDG-RXMQYKEDSA-N -1 3 154.169 0.408 10 0 ACAEHM [O-]c1ccccc1[C@H]1OC[C@H](CO)O1 259194647 573806764 /nfs/dbraw/zinc/80/67/64/573806764.db2.gz KHHYRNCFNHBESN-XVKPBYJWSA-N -1 3 196.202 0.799 10 0 ACAEHM CN1CCC[C@H](SCC(=O)[O-])C1 258959375 573805953 /nfs/dbraw/zinc/80/59/53/573805953.db2.gz BVNHPJSLAXFCSZ-ZETCQYMHSA-N -1 3 189.280 0.898 10 0 ACAEHM CN(C)CCN1CC/C(=C/C(=O)[O-])C1 259195625 573806554 /nfs/dbraw/zinc/80/65/54/573806554.db2.gz MSALGTNPQCLSAI-CLFYSBASSA-N -1 3 198.266 0.265 10 0 ACAEHM [O-]c1ccccc1[C@@H]1OC[C@H](CO)O1 259194637 573809267 /nfs/dbraw/zinc/80/92/67/573809267.db2.gz KHHYRNCFNHBESN-OIBJUYFYSA-N -1 3 196.202 0.799 10 0 ACAEHM Cc1[n-]n(C(C)C)c(=O)c1CN 84251640 573809406 /nfs/dbraw/zinc/80/94/06/573809406.db2.gz ZCQUCZYJGAJPGQ-ZETCQYMHSA-N -1 3 169.228 0.188 10 0 ACAEHM O=C([O-])[C@H]1COCC2(CCCCC2)N1 257879245 573810001 /nfs/dbraw/zinc/81/00/01/573810001.db2.gz RURKFVGFMCSKDI-MRVPVSSYSA-N -1 3 199.250 0.762 10 0 ACAEHM C[Si](C)(C)Nc1cc(=O)[n-]c(=O)[nH]1 238529521 573811979 /nfs/dbraw/zinc/81/19/79/573811979.db2.gz VHFQLNMTWKTVSP-UHFFFAOYSA-N -1 3 199.286 0.310 10 0 ACAEHM Cn1cnc(=S)c2[n-]c(=O)n(C)c21 238524446 573819570 /nfs/dbraw/zinc/81/95/70/573819570.db2.gz PASCUSNRKKTOOR-UHFFFAOYSA-N -1 3 196.235 0.330 10 0 ACAEHM [O-]c1ccc(CNC2COC2)nc1 87195094 573818985 /nfs/dbraw/zinc/81/89/85/573818985.db2.gz UUZMACWRUUBOJO-UHFFFAOYSA-N -1 3 180.207 0.276 10 0 ACAEHM Cc1ccc([O-])c(CNC2COC2)n1 87194984 573819019 /nfs/dbraw/zinc/81/90/19/573819019.db2.gz CMVWKWMCLCIAHN-UHFFFAOYSA-N -1 3 194.234 0.584 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(O)cc1C=O 258147922 573819615 /nfs/dbraw/zinc/81/96/15/573819615.db2.gz TWJDGOGXNZRNQA-MRVPVSSYSA-N -1 3 195.174 0.289 10 0 ACAEHM Cc1c([O-])nc([C@H]2CC[NH2+]C2)[n-]c1=O 257883368 573819623 /nfs/dbraw/zinc/81/96/23/573819623.db2.gz VTTAWSOIZHEVEM-LURJTMIESA-N -1 3 195.222 0.273 10 0 ACAEHM Cc1nnc2[n-]c(=S)cnn12 238523044 573819266 /nfs/dbraw/zinc/81/92/66/573819266.db2.gz GZYZIDSKAXPYQC-UHFFFAOYSA-N -1 3 167.197 0.490 10 0 ACAEHM CC(C)C[C@@H]([NH3+])CP(=O)([O-])[O-] 238137881 573819423 /nfs/dbraw/zinc/81/94/23/573819423.db2.gz KWOGQNGIHJVCDT-ZCFIWIBFSA-N -1 3 181.172 0.538 10 0 ACAEHM CN1CCCC[C@H]1Cc1nc(=O)o[n-]1 258146545 573819496 /nfs/dbraw/zinc/81/94/96/573819496.db2.gz VSXDQNMHJGVWIR-ZETCQYMHSA-N -1 3 197.238 0.802 10 0 ACAEHM Cn1cnc(=S)c2c1[n-]c(=O)n2C 238524464 573821399 /nfs/dbraw/zinc/82/13/99/573821399.db2.gz DTIBCXMKPYRTPA-UHFFFAOYSA-N -1 3 196.235 0.330 10 0 ACAEHM Cc1nc(CF)c(C)c(=O)[n-]1 238523886 573820917 /nfs/dbraw/zinc/82/09/17/573820917.db2.gz NREVKCABLDFSCC-UHFFFAOYSA-N -1 3 156.160 0.856 10 0 ACAEHM C[C@@H]1C[C@H](O)C=CCC([O-])=CC(=O)O1 308446712 573822589 /nfs/dbraw/zinc/82/25/89/573822589.db2.gz MVKKKYNXENCTKJ-HTQZYQBOSA-N -1 3 198.218 0.588 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](F)c1cccc(O)c1 257883569 573822631 /nfs/dbraw/zinc/82/26/31/573822631.db2.gz SJYWPLFHTCJUAR-JGVFFNPUSA-N -1 3 199.181 0.815 10 0 ACAEHM Cn1cnc(=S)c2[n-]c(=O)[nH]c21 238524427 573822822 /nfs/dbraw/zinc/82/28/22/573822822.db2.gz FQPVPCIJNKHOPJ-UHFFFAOYSA-N -1 3 182.208 0.319 10 0 ACAEHM CC[C@H]1COC[C@H]1N1CC(C(=O)[O-])C1 687972999 573823098 /nfs/dbraw/zinc/82/30/98/573823098.db2.gz LAFFAFXPPNWGAF-IONNQARKSA-N -1 3 199.250 0.428 10 0 ACAEHM CC[C@@H]1COC[C@H]1N1CC(C(=O)[O-])C1 687973000 573823191 /nfs/dbraw/zinc/82/31/91/573823191.db2.gz LAFFAFXPPNWGAF-VXNVDRBHSA-N -1 3 199.250 0.428 10 0 ACAEHM Cc1cc(C(N)=S)c([O-])cn1 238524527 573824665 /nfs/dbraw/zinc/82/46/65/573824665.db2.gz XNHSXBGNRUASHQ-UHFFFAOYSA-N -1 3 168.221 0.730 10 0 ACAEHM C[C@H]1NCc2nc[n-]c(=O)c21 259205494 573826008 /nfs/dbraw/zinc/82/60/08/573826008.db2.gz JIEUHWRQNLMUTP-SCSAIBSYSA-N -1 3 151.169 0.346 10 0 ACAEHM CC[C@]1(C)CNC[C@@H](CC(=O)[O-])O1 87204797 573827322 /nfs/dbraw/zinc/82/73/22/573827322.db2.gz OVUWUNPEMJVGMC-VXNVDRBHSA-N -1 3 187.239 0.618 10 0 ACAEHM O=C([O-])C[C@@H]1CNC[C@H](C2CC2)O1 87204722 573829531 /nfs/dbraw/zinc/82/95/31/573829531.db2.gz NQDSKTFQHPPNHD-HTQZYQBOSA-N -1 3 185.223 0.228 10 0 ACAEHM Nc1coc(=S)[n-]1 257885032 573829979 /nfs/dbraw/zinc/82/99/79/573829979.db2.gz LBBWYZHXXXTZKJ-UHFFFAOYSA-N -1 3 116.145 0.546 10 0 ACAEHM Cc1nc2[nH]c(=O)[n-]c2c(=S)[nH]1 238527469 573829986 /nfs/dbraw/zinc/82/99/86/573829986.db2.gz ABKFTSXDBPZQOL-UHFFFAOYSA-N -1 3 182.208 0.243 10 0 ACAEHM Cc1cccc(N)c1[C@H](N)C(=O)[O-] 238531315 573830049 /nfs/dbraw/zinc/83/00/49/573830049.db2.gz IHSZYBSPNURMKZ-QMMMGPOBSA-N -1 3 180.207 0.662 10 0 ACAEHM Cc1cccc(N)c1[C@](C)(N)C(=O)[O-] 238531867 573835189 /nfs/dbraw/zinc/83/51/89/573835189.db2.gz XKDCIFMVMTZZIC-JTQLQIEISA-N -1 3 194.234 0.836 10 0 ACAEHM C[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)C=C([O-])[C@@H]12 238536774 573844133 /nfs/dbraw/zinc/84/41/33/573844133.db2.gz HGBYBLQSPDGIKJ-KATARQTJSA-N -1 3 178.187 0.488 10 0 ACAEHM C[C@@]12C=C[C@@H](O1)C1=C(O)CC([O-])=C12 238536774 573844138 /nfs/dbraw/zinc/84/41/38/573844138.db2.gz HGBYBLQSPDGIKJ-KATARQTJSA-N -1 3 178.187 0.488 10 0 ACAEHM C[C@@]12C=C[C@@H](O1)C1=C([O-])CC(O)=C12 238536774 573844141 /nfs/dbraw/zinc/84/41/41/573844141.db2.gz HGBYBLQSPDGIKJ-KATARQTJSA-N -1 3 178.187 0.488 10 0 ACAEHM CC(=O)N1C(=O)[N-]C(=O)[C@@H]1CC(C)C 238159771 573844354 /nfs/dbraw/zinc/84/43/54/573844354.db2.gz KWVAKNGRPGSGSV-ZETCQYMHSA-N -1 3 198.222 0.499 10 0 ACAEHM COCCN(/C=C/C(=O)[O-])C(C)C 131342569 573844638 /nfs/dbraw/zinc/84/46/38/573844638.db2.gz VGNJBVCOFMMNTB-SNAWJCMRSA-N -1 3 187.239 0.942 10 0 ACAEHM Cc1nc(F)c(C=O)c(CO)c1[O-] 238537046 573846094 /nfs/dbraw/zinc/84/60/94/573846094.db2.gz HKTBZCAAGQVOLI-UHFFFAOYSA-N -1 3 185.154 0.540 10 0 ACAEHM NCc1[n-]c(=O)nc2c(F)cccc12 257888712 573853062 /nfs/dbraw/zinc/85/30/62/573853062.db2.gz WSRKXQJTVBVIAA-UHFFFAOYSA-N -1 3 193.181 0.933 10 0 ACAEHM C[C@H](Oc1ccccc1CN)C(=O)[O-] 43623353 573853199 /nfs/dbraw/zinc/85/31/99/573853199.db2.gz RBBHXZJLMRYABK-ZETCQYMHSA-N -1 3 195.218 0.997 10 0 ACAEHM C[C@]1(CN2CC(=O)[N-]C2=O)CCCO1 87260290 573855175 /nfs/dbraw/zinc/85/51/75/573855175.db2.gz MRSNNABDPJIINH-SECBINFHSA-N -1 3 198.222 0.107 10 0 ACAEHM O=C([O-])c1c[nH]c(CNC2CCC2)n1 257887565 573854618 /nfs/dbraw/zinc/85/46/18/573854618.db2.gz LLKNBJVZFMKGHF-UHFFFAOYSA-N -1 3 195.222 0.750 10 0 ACAEHM Cn1[n-]c(N)c(CC(C)(C)O)c1=O 238542211 573855148 /nfs/dbraw/zinc/85/51/48/573855148.db2.gz YYGVYNHMXIWPBK-UHFFFAOYSA-N -1 3 185.227 0.021 10 0 ACAEHM CC(=O)c1c[nH]c(=O)cc1[O-] 238153890 573856302 /nfs/dbraw/zinc/85/63/02/573856302.db2.gz PDVGUCOJESCEIX-UHFFFAOYSA-N -1 3 153.137 0.695 10 0 ACAEHM CN1CCN(C2(CC(=O)[O-])CC2)CC1 84361961 573858059 /nfs/dbraw/zinc/85/80/59/573858059.db2.gz GEJFSXNPALROSG-UHFFFAOYSA-N -1 3 198.266 0.241 10 0 ACAEHM Cc1c(C=O)[nH]c(=S)[n-]c1=O 238544288 573858106 /nfs/dbraw/zinc/85/81/06/573858106.db2.gz ZESWIFRBTUNCPF-UHFFFAOYSA-N -1 3 170.193 0.553 10 0 ACAEHM N[C@H]1CCCn2cnc(C(=O)[O-])c21 258157158 573858413 /nfs/dbraw/zinc/85/84/13/573858413.db2.gz HOBNXMIAHZKUQM-YFKPBYRVSA-N -1 3 181.195 0.375 10 0 ACAEHM Cc1cc(C)c([C@H](N)C(=O)[O-])c(N)n1 238546958 573861125 /nfs/dbraw/zinc/86/11/25/573861125.db2.gz RGXDEJFAYBMRKW-ZETCQYMHSA-N -1 3 195.222 0.365 10 0 ACAEHM O=Cc1c[n-]c(-c2ncc[nH]2)n1 101272928 573861222 /nfs/dbraw/zinc/86/12/22/573861222.db2.gz GNOLVJQMXGPLEJ-UHFFFAOYSA-N -1 3 162.152 0.612 10 0 ACAEHM [O-]c1cccn2c(CCCO)ncc12 257890644 573861366 /nfs/dbraw/zinc/86/13/66/573861366.db2.gz WYYQSBJEAXDEQB-UHFFFAOYSA-N -1 3 192.218 0.965 10 0 ACAEHM CC(C)[C@H]1COC[C@@H](C(=O)[O-])N1 257891257 573861470 /nfs/dbraw/zinc/86/14/70/573861470.db2.gz NNCYCKPMZUGTBK-RQJHMYQMSA-N -1 3 173.212 0.084 10 0 ACAEHM COc1c(C=O)[n-]ccc1=O 258519232 573864155 /nfs/dbraw/zinc/86/41/55/573864155.db2.gz MCZGXQIPOYREAL-UHFFFAOYSA-N -1 3 153.137 0.608 10 0 ACAEHM CC(C)=C[C@H]1NC(=O)[N-]C1=O 238170760 573864289 /nfs/dbraw/zinc/86/42/89/573864289.db2.gz BJXPESBDHSFKHL-RXMQYKEDSA-N -1 3 154.169 0.161 10 0 ACAEHM CN(Cc1ccoc1)C[C@@H](N)C(=O)[O-] 43700223 573864632 /nfs/dbraw/zinc/86/46/32/573864632.db2.gz PVBWTAIWXLACJC-MRVPVSSYSA-N -1 3 198.222 0.123 10 0 ACAEHM CC(=O)[N-]C(=O)c1cccc(F)n1 122972678 573871704 /nfs/dbraw/zinc/87/17/04/573871704.db2.gz GOHFJLQQFBTKAI-UHFFFAOYSA-N -1 3 182.154 0.497 10 0 ACAEHM CC(C)=C[C@]1(C)NC(=O)[N-]C1=O 238172544 573872531 /nfs/dbraw/zinc/87/25/31/573872531.db2.gz HRMZUJSTKYVMKQ-QMMMGPOBSA-N -1 3 168.196 0.551 10 0 ACAEHM CC(C)=C[C@@H]1NC(=O)[N-]C1=O 238164989 573874090 /nfs/dbraw/zinc/87/40/90/573874090.db2.gz BJXPESBDHSFKHL-YFKPBYRVSA-N -1 3 154.169 0.161 10 0 ACAEHM O=C([O-])c1ncc(CN2CCCC2)[nH]1 258169821 573875037 /nfs/dbraw/zinc/87/50/37/573875037.db2.gz MHIZDECEKNMELE-UHFFFAOYSA-N -1 3 195.222 0.704 10 0 ACAEHM COC(=O)C[C@H](N)c1occc1[O-] 238365321 573875426 /nfs/dbraw/zinc/87/54/26/573875426.db2.gz MKOFNJYYMINRQU-YFKPBYRVSA-N -1 3 185.179 0.548 10 0 ACAEHM CC1(C)CC(=O)C(=S)[N-]1 238176130 573877331 /nfs/dbraw/zinc/87/73/31/573877331.db2.gz YXLLUTXNURAUFG-UHFFFAOYSA-N -1 3 143.211 0.655 10 0 ACAEHM O=c1[n-]c(=O)c([C@H]2CCOC2)c[nH]1 258518704 573877440 /nfs/dbraw/zinc/87/74/40/573877440.db2.gz LKEZIXGBSGMNMA-YFKPBYRVSA-N -1 3 182.179 0.392 10 0 ACAEHM NC(=O)c1ccc2c[n-]c(=O)nc2c1 238552678 573880365 /nfs/dbraw/zinc/88/03/65/573880365.db2.gz AZRDROJTYOPXRI-UHFFFAOYSA-N -1 3 189.174 0.434 10 0 ACAEHM O=C(c1cnn[n-]1)[C@@H]1CCCOC1 225029988 573880996 /nfs/dbraw/zinc/88/09/96/573880996.db2.gz AXYAVEYOMPEAHR-ZCFIWIBFSA-N -1 3 181.195 0.414 10 0 ACAEHM O=C(c1c[n-]nn1)[C@@H]1CCCOC1 225029988 573881004 /nfs/dbraw/zinc/88/10/04/573881004.db2.gz AXYAVEYOMPEAHR-ZCFIWIBFSA-N -1 3 181.195 0.414 10 0 ACAEHM O=C(c1cn[n-]n1)[C@@H]1CCCOC1 225029988 573881010 /nfs/dbraw/zinc/88/10/10/573881010.db2.gz AXYAVEYOMPEAHR-ZCFIWIBFSA-N -1 3 181.195 0.414 10 0 ACAEHM O=Cc1n[nH]nc1-c1ccccc1[O-] 257892861 573883925 /nfs/dbraw/zinc/88/39/25/573883925.db2.gz XLBJNHUBHLJAER-UHFFFAOYSA-N -1 3 189.174 0.990 10 0 ACAEHM CC(C)n1c(=O)[n-]c(=O)c2conc21 238177582 573883591 /nfs/dbraw/zinc/88/35/91/573883591.db2.gz WCKNPFMGKQDTQF-UHFFFAOYSA-N -1 3 195.178 0.259 10 0 ACAEHM CN1CCC/C(=C\C(=O)[O-])C1 84426921 573883764 /nfs/dbraw/zinc/88/37/64/573883764.db2.gz UCGSWIOXSGIGFB-FNORWQNLSA-N -1 3 155.197 0.723 10 0 ACAEHM CNCc1nc(OC)c(C)c(=O)[n-]1 257893660 573885673 /nfs/dbraw/zinc/88/56/73/573885673.db2.gz NVTNTTGXBXDDIE-UHFFFAOYSA-N -1 3 183.211 0.219 10 0 ACAEHM Cc1c[nH]c([C@@H](N)C(=O)[O-])c1 238554974 573885840 /nfs/dbraw/zinc/88/58/40/573885840.db2.gz NNWNZXZEIPKLQU-ZCFIWIBFSA-N -1 3 154.169 0.408 10 0 ACAEHM Nc1c(C(=O)[O-])cnc2c1CNCC2 257893940 573885907 /nfs/dbraw/zinc/88/59/07/573885907.db2.gz XSAUZRBNUSLONN-UHFFFAOYSA-N -1 3 193.206 0.008 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](c2ccsc2)N1 102132551 573890096 /nfs/dbraw/zinc/89/00/96/573890096.db2.gz XDHYEWMZMZUJDA-RXMQYKEDSA-N -1 3 182.204 0.629 10 0 ACAEHM N[C@@H]1CC(=O)c2cc(C(=O)[O-])ccc21 238562257 573889407 /nfs/dbraw/zinc/88/94/07/573889407.db2.gz SDEJYLVRVHFAQO-MRVPVSSYSA-N -1 3 191.186 0.971 10 0 ACAEHM N[C@@H](C(=O)[O-])C1=CCSC1=O 238562476 573889847 /nfs/dbraw/zinc/88/98/47/573889847.db2.gz GDQMTTCDVQMNDB-SCSAIBSYSA-N -1 3 173.193 0.538 10 0 ACAEHM N[C@@H](C(=O)[O-])C1C=CSC1=O 238562476 573889853 /nfs/dbraw/zinc/88/98/53/573889853.db2.gz GDQMTTCDVQMNDB-SCSAIBSYSA-N -1 3 173.193 0.538 10 0 ACAEHM NOCC(=O)Nc1ccccc1[O-] 257816686 573893693 /nfs/dbraw/zinc/89/36/93/573893693.db2.gz DHHUILDSYNMABG-UHFFFAOYSA-N -1 3 182.179 0.221 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnc2c[nH]ccc1-2 238563357 573895199 /nfs/dbraw/zinc/89/51/99/573895199.db2.gz XKEVXGFXYVPDCN-MRVPVSSYSA-N -1 3 191.190 0.599 10 0 ACAEHM Cn1c(C(=O)[O-])cc2c1CNCC2 76603958 573895827 /nfs/dbraw/zinc/89/58/27/573895827.db2.gz LHWGYTQTESPUCV-UHFFFAOYSA-N -1 3 180.207 0.369 10 0 ACAEHM Cc1cc2c(o1)CNC[C@@H]2C(=O)[O-] 76604857 573896474 /nfs/dbraw/zinc/89/64/74/573896474.db2.gz PLFSUNXBPPPAMH-ZETCQYMHSA-N -1 3 181.191 0.859 10 0 ACAEHM CONCc1c[nH]c(=S)[n-]c1=O 102279871 573897958 /nfs/dbraw/zinc/89/79/58/573897958.db2.gz WPYRHVXCOQLYLY-UHFFFAOYSA-N -1 3 187.224 0.083 10 0 ACAEHM O=C([O-])/C=C1\CCN(C2CC2)C1 84428599 573898209 /nfs/dbraw/zinc/89/82/09/573898209.db2.gz XICVBNDNZKPFIS-FNORWQNLSA-N -1 3 167.208 0.866 10 0 ACAEHM CC(C)NCc1nc(C(=O)[O-])cn1C 257901837 573898338 /nfs/dbraw/zinc/89/83/38/573898338.db2.gz OEAKNFUNYQVJBE-UHFFFAOYSA-N -1 3 197.238 0.616 10 0 ACAEHM Cc1c(C(=O)[O-])c2c(n1C)CNC2 76603962 573898623 /nfs/dbraw/zinc/89/86/23/573898623.db2.gz FYBDGURHQXSBLM-UHFFFAOYSA-N -1 3 180.207 0.635 10 0 ACAEHM CCNCc1cnc(C(=O)[O-])n1C 258175456 573900949 /nfs/dbraw/zinc/90/09/49/573900949.db2.gz MNICREWWEKIHFD-UHFFFAOYSA-N -1 3 183.211 0.228 10 0 ACAEHM O=c1[n-]c(CCO)nc2c1CSC2 257903244 573902611 /nfs/dbraw/zinc/90/26/11/573902611.db2.gz WADMLSBRNYCTFB-UHFFFAOYSA-N -1 3 198.247 0.464 10 0 ACAEHM CN[C@@H](/C=C/C(=O)[O-])c1cc[nH]c1 259230321 573902182 /nfs/dbraw/zinc/90/21/82/573902182.db2.gz GLJUNPSMPYGCFH-SGJFDWMWSA-N -1 3 180.207 0.916 10 0 ACAEHM NCC(=O)c1ccc([O-])c(N)c1 259583574 573902247 /nfs/dbraw/zinc/90/22/47/573902247.db2.gz YKBZWENRTFCEMR-UHFFFAOYSA-N -1 3 166.180 0.116 10 0 ACAEHM CC(C)NCc1cnoc1C(=O)[O-] 257895982 573904167 /nfs/dbraw/zinc/90/41/67/573904167.db2.gz JSTZNZVJGPUOFM-UHFFFAOYSA-N -1 3 184.195 0.871 10 0 ACAEHM CC(C)C[C@H]([NH3+])CP(=O)([O-])[O-] 238191747 573904319 /nfs/dbraw/zinc/90/43/19/573904319.db2.gz KWOGQNGIHJVCDT-LURJTMIESA-N -1 3 181.172 0.538 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](F)C1CC1 258450249 573904409 /nfs/dbraw/zinc/90/44/09/573904409.db2.gz FWIUXOUXWYOVNU-CRCLSJGQSA-N -1 3 147.149 0.146 10 0 ACAEHM O=C([O-])Cc1nc([C@@H]2CCCN2)co1 258178232 573904623 /nfs/dbraw/zinc/90/46/23/573904623.db2.gz UUNPRDJTHHKTKV-LURJTMIESA-N -1 3 196.206 0.726 10 0 ACAEHM CC(C)(C)n1[n-]c2c(c1=O)CCNC2 257904087 573906218 /nfs/dbraw/zinc/90/62/18/573906218.db2.gz ZDLLRCFZYPWSKD-UHFFFAOYSA-N -1 3 195.266 0.989 10 0 ACAEHM Nc1c(C(=O)[O-])cnc2c1CCNC2 257896012 573906520 /nfs/dbraw/zinc/90/65/20/573906520.db2.gz XXHSRTIZWXNEFC-UHFFFAOYSA-N -1 3 193.206 0.008 10 0 ACAEHM CC1(C)SCN[C@@H]1CC(=O)[O-] 238194237 573908432 /nfs/dbraw/zinc/90/84/32/573908432.db2.gz FTXIYOZBIOZIMC-RXMQYKEDSA-N -1 3 175.253 0.902 10 0 ACAEHM CC(C)OCN1C(=O)[N-]C(=O)[C@H]1C 238195277 573908490 /nfs/dbraw/zinc/90/84/90/573908490.db2.gz MXDXDMKOSUZFHG-ZCFIWIBFSA-N -1 3 186.211 0.309 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](F)C1CC1 258450251 573908597 /nfs/dbraw/zinc/90/85/97/573908597.db2.gz FWIUXOUXWYOVNU-UHNVWZDZSA-N -1 3 147.149 0.146 10 0 ACAEHM CC1(C)SCN[C@H]1CC(=O)[O-] 238194377 573908933 /nfs/dbraw/zinc/90/89/33/573908933.db2.gz FTXIYOZBIOZIMC-YFKPBYRVSA-N -1 3 175.253 0.902 10 0 ACAEHM CNC(=O)c1ccc(=S)[n-]n1 87414911 573908949 /nfs/dbraw/zinc/90/89/49/573908949.db2.gz LCCAJYALOGQUPX-UHFFFAOYSA-N -1 3 169.209 0.125 10 0 ACAEHM Cc1c(N)nc(C(C)(C)C)[n-]c1=O 84686068 573910266 /nfs/dbraw/zinc/91/02/66/573910266.db2.gz FHCMLYBFSKFXBM-UHFFFAOYSA-N -1 3 181.239 0.958 10 0 ACAEHM O=C([O-])C1=C(C(F)(F)F)CNCC1 257896193 573910318 /nfs/dbraw/zinc/91/03/18/573910318.db2.gz YAUSPAOOCUZLRK-UHFFFAOYSA-N -1 3 195.140 0.923 10 0 ACAEHM CCNC(=O)c1ccc(=S)[n-]n1 87414912 573910773 /nfs/dbraw/zinc/91/07/73/573910773.db2.gz MBHDRWFKDSJZBL-UHFFFAOYSA-N -1 3 183.236 0.515 10 0 ACAEHM CC(C)(C)[C@@](N)(CF)C(=O)[O-] 258453435 573913035 /nfs/dbraw/zinc/91/30/35/573913035.db2.gz GIFVXMULFXXPDF-SSDOTTSWSA-N -1 3 163.192 0.784 10 0 ACAEHM O=C([O-])c1n[nH]cc1CN1CCCC1 257899135 573916527 /nfs/dbraw/zinc/91/65/27/573916527.db2.gz KHFKHXMXUJAUCX-UHFFFAOYSA-N -1 3 195.222 0.704 10 0 ACAEHM CC(C)OC(=S)[N-]NC(N)=S 238185015 573916906 /nfs/dbraw/zinc/91/69/06/573916906.db2.gz MHTWKOYPZWFBGT-UHFFFAOYSA-N -1 3 193.297 0.034 10 0 ACAEHM CCn1c(=S)[n-]c2[nH]ncc2c1=O 103211466 573917234 /nfs/dbraw/zinc/91/72/34/573917234.db2.gz IDHYIBPPFQZSDS-UHFFFAOYSA-N -1 3 196.235 0.802 10 0 ACAEHM C[C@H]1C[C@H]2CC[C@H](O)C([O-])=C2C(=O)O1 103087851 573918271 /nfs/dbraw/zinc/91/82/71/573918271.db2.gz CYXDVBHWKYFDMV-XVMARJQXSA-N -1 3 198.218 0.905 10 0 ACAEHM O=C([N-]c1ccon1)c1nc[nH]n1 87444050 573918364 /nfs/dbraw/zinc/91/83/64/573918364.db2.gz VXJRIILCXIAJDK-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM CC[C@@H](C)NCc1n[nH]c(=O)[n-]1 42040250 573918395 /nfs/dbraw/zinc/91/83/95/573918395.db2.gz HYQTZWGPLDDKSO-RXMQYKEDSA-N -1 3 170.216 0.398 10 0 ACAEHM Cc1cc(NC(=O)c2nc[n-]n2)on1 87441330 573918741 /nfs/dbraw/zinc/91/87/41/573918741.db2.gz SXUFOTDIXHTPTK-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM O=C([O-])/C=C/CNCc1ccc[nH]1 259006164 573918890 /nfs/dbraw/zinc/91/88/90/573918890.db2.gz WWQWYZXVONBJMM-DUXPYHPUSA-N -1 3 180.207 0.745 10 0 ACAEHM COc1ccc(CON)c([O-])c1F 258181824 573920626 /nfs/dbraw/zinc/92/06/26/573920626.db2.gz WQBOCYVIZFJBHH-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM Cc1nc(C(=O)[N-]c2ccon2)n[nH]1 87448986 573922658 /nfs/dbraw/zinc/92/26/58/573922658.db2.gz CSGWGOBNTUYIRT-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM O=c1[n-]c([C@H]2CCCCCN2)n[nH]1 80989943 573922763 /nfs/dbraw/zinc/92/27/63/573922763.db2.gz ICTGGCLEXDOJFV-ZCFIWIBFSA-N -1 3 182.227 0.303 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(N)cc1 44713517 573922856 /nfs/dbraw/zinc/92/28/56/573922856.db2.gz JQYPYTDIMPRLAY-VIFPVBQESA-N -1 3 180.207 0.527 10 0 ACAEHM NOCc1c(F)c([O-])cc(O)c1F 258181907 573923888 /nfs/dbraw/zinc/92/38/88/573923888.db2.gz WQVNQVUTVZGZPX-UHFFFAOYSA-N -1 3 191.133 0.766 10 0 ACAEHM O=c1[n-]c([C@@H]2CCCCCN2)n[nH]1 80989944 573924233 /nfs/dbraw/zinc/92/42/33/573924233.db2.gz ICTGGCLEXDOJFV-LURJTMIESA-N -1 3 182.227 0.303 10 0 ACAEHM O=C([O-])[C@@H]1COC2(CCCCC2)CN1 87505878 573930620 /nfs/dbraw/zinc/93/06/20/573930620.db2.gz QBCQKSOOSDNYEZ-QMMMGPOBSA-N -1 3 199.250 0.762 10 0 ACAEHM CC[C@@H]1OC[C@@H](C(=O)[O-])N[C@H]1C 87505461 573930054 /nfs/dbraw/zinc/93/00/54/573930054.db2.gz METKPMQNJDVZQE-ACZMJKKPSA-N -1 3 173.212 0.227 10 0 ACAEHM C[C@H]1OC(C)(C)CN[C@H]1C(=O)[O-] 87506067 573930147 /nfs/dbraw/zinc/93/01/47/573930147.db2.gz ZPIGCHNEKCFZNV-PHDIDXHHSA-N -1 3 173.212 0.227 10 0 ACAEHM O=C([O-])[C@H]1COC2(CCCC2)CN1 87505898 573930253 /nfs/dbraw/zinc/93/02/53/573930253.db2.gz BQXZKTJAHLOMAR-SSDOTTSWSA-N -1 3 185.223 0.372 10 0 ACAEHM C[C@H]1OC(C)(C)CN[C@@H]1C(=O)[O-] 87506075 573930416 /nfs/dbraw/zinc/93/04/16/573930416.db2.gz ZPIGCHNEKCFZNV-RITPCOANSA-N -1 3 173.212 0.227 10 0 ACAEHM CN1C[C@H](C(F)(F)F)C[C@H]1C(=O)[O-] 257905390 573932612 /nfs/dbraw/zinc/93/26/12/573932612.db2.gz ZKZDAGQJOCQRIL-UHNVWZDZSA-N -1 3 197.156 0.954 10 0 ACAEHM CC[C@@H]1CN[C@H](C(=O)[O-])[C@H](C)O1 87506132 573932012 /nfs/dbraw/zinc/93/20/12/573932012.db2.gz JTEMUIUGNDVLLJ-XVMARJQXSA-N -1 3 173.212 0.227 10 0 ACAEHM CC(C)(C)[C@@H]1CN[C@@H](C(=O)[O-])CO1 87505773 573932028 /nfs/dbraw/zinc/93/20/28/573932028.db2.gz XCPIPJCZWWLAGX-RQJHMYQMSA-N -1 3 187.239 0.474 10 0 ACAEHM CC[C@@H]1OC[C@@H](C(=O)[O-])N[C@@H]1C 87505468 573932037 /nfs/dbraw/zinc/93/20/37/573932037.db2.gz METKPMQNJDVZQE-VQVTYTSYSA-N -1 3 173.212 0.227 10 0 ACAEHM CC(C)(C)[C@H]1CN[C@H](C(=O)[O-])CO1 87505769 573932123 /nfs/dbraw/zinc/93/21/23/573932123.db2.gz XCPIPJCZWWLAGX-NKWVEPMBSA-N -1 3 187.239 0.474 10 0 ACAEHM O=C([O-])[C@@H]1CO[C@H](c2ccoc2)CN1 87505834 573932177 /nfs/dbraw/zinc/93/21/77/573932177.db2.gz LIWTWMKVTNXMSH-YUMQZZPRSA-N -1 3 197.190 0.394 10 0 ACAEHM C[C@@H]1OC(C)(C)CN[C@H]1C(=O)[O-] 87506072 573933438 /nfs/dbraw/zinc/93/34/38/573933438.db2.gz ZPIGCHNEKCFZNV-NTSWFWBYSA-N -1 3 173.212 0.227 10 0 ACAEHM C[C@@H]1OC(C)(C)CN[C@@H]1C(=O)[O-] 87506080 573933506 /nfs/dbraw/zinc/93/35/06/573933506.db2.gz ZPIGCHNEKCFZNV-WDSKDSINSA-N -1 3 173.212 0.227 10 0 ACAEHM O=C([O-])[C@H]1COC2(CCCCC2)CN1 87505880 573933697 /nfs/dbraw/zinc/93/36/97/573933697.db2.gz QBCQKSOOSDNYEZ-MRVPVSSYSA-N -1 3 199.250 0.762 10 0 ACAEHM O=C([O-])[C@H]1CO[C@H](c2ccoc2)CN1 87505840 573933734 /nfs/dbraw/zinc/93/37/34/573933734.db2.gz LIWTWMKVTNXMSH-SFYZADRCSA-N -1 3 197.190 0.394 10 0 ACAEHM CN[C@@H](CO)c1ccc(C(=O)[O-])cc1 211769981 573936601 /nfs/dbraw/zinc/93/66/01/573936601.db2.gz IVQOOGZXDRAMQB-VIFPVBQESA-N -1 3 195.218 0.638 10 0 ACAEHM CC(C)N1CCOC[C@H]1CC(=O)[O-] 87507690 573937101 /nfs/dbraw/zinc/93/71/01/573937101.db2.gz VJAGKZCNBDLWBC-MRVPVSSYSA-N -1 3 187.239 0.570 10 0 ACAEHM O=C([O-])C[C@@H]1COCCN1C1CCC1 87507923 573938592 /nfs/dbraw/zinc/93/85/92/573938592.db2.gz KFIPJCSJIMTDSC-SECBINFHSA-N -1 3 199.250 0.714 10 0 ACAEHM CS[C@@H](C)CN1CC(=O)[N-]C1=O 123155574 573938845 /nfs/dbraw/zinc/93/88/45/573938845.db2.gz ABOGLXGMTIVQOG-YFKPBYRVSA-N -1 3 188.252 0.290 10 0 ACAEHM CCC(F)(CC)[C@@H](N)C(=O)[O-] 238201658 573939918 /nfs/dbraw/zinc/93/99/18/573939918.db2.gz WKPMGXDBYDAQHC-YFKPBYRVSA-N -1 3 163.192 0.927 10 0 ACAEHM CCC(F)(CC)[C@H](N)C(=O)[O-] 238201734 573942591 /nfs/dbraw/zinc/94/25/91/573942591.db2.gz WKPMGXDBYDAQHC-RXMQYKEDSA-N -1 3 163.192 0.927 10 0 ACAEHM CN(C)CCc1cc(C(=O)[O-])no1 259246801 573942676 /nfs/dbraw/zinc/94/26/76/573942676.db2.gz NKHLJCAXNXTTLC-UHFFFAOYSA-N -1 3 184.195 0.477 10 0 ACAEHM Cc1c(N)nc(C2(C)CC2)[n-]c1=O 87548698 573943094 /nfs/dbraw/zinc/94/30/94/573943094.db2.gz IFRJZFJUJBGVFJ-UHFFFAOYSA-N -1 3 179.223 0.712 10 0 ACAEHM C[C@@]1(c2nc(C=O)n[n-]2)CCCOC1 258186596 573943195 /nfs/dbraw/zinc/94/31/95/573943195.db2.gz VMBJPAXWFXLIHU-SECBINFHSA-N -1 3 195.222 0.685 10 0 ACAEHM Cc1nc(-c2cnccn2)[nH]c1[O-] 235837554 573945087 /nfs/dbraw/zinc/94/50/87/573945087.db2.gz CUDXGYBBPQJLLQ-UHFFFAOYSA-N -1 3 176.179 0.881 10 0 ACAEHM c1ccc(C[N-]c2nnns2)nc1 259025781 573945934 /nfs/dbraw/zinc/94/59/34/573945934.db2.gz SKOHYVYYCKNFFB-UHFFFAOYSA-N -1 3 193.235 0.940 10 0 ACAEHM Cc1cc(OC(C)C)nc(=O)[n-]1 238208050 573951431 /nfs/dbraw/zinc/95/14/31/573951431.db2.gz SUNQFVRGMMFBFU-UHFFFAOYSA-N -1 3 168.196 0.866 10 0 ACAEHM Nc1cc(=O)[n-]c(CC2CC2)n1 87580469 573953792 /nfs/dbraw/zinc/95/37/92/573953792.db2.gz XGSCDQNMOKSPEA-UHFFFAOYSA-N -1 3 165.196 0.305 10 0 ACAEHM OCc1nc(-c2cncs2)n[n-]1 87575528 573954018 /nfs/dbraw/zinc/95/40/18/573954018.db2.gz BQAMOGFSXQXFCY-UHFFFAOYSA-N -1 3 182.208 0.421 10 0 ACAEHM Cn1ncc(CNC2CC2)c1C(=O)[O-] 257910897 573954034 /nfs/dbraw/zinc/95/40/34/573954034.db2.gz LZSSEQJLWMEULN-UHFFFAOYSA-N -1 3 195.222 0.370 10 0 ACAEHM CN1CCc2[n-]n(C)c(=O)c2C1 258462073 573955316 /nfs/dbraw/zinc/95/53/16/573955316.db2.gz HGLOXLNYGQIWQV-UHFFFAOYSA-N -1 3 167.212 0.114 10 0 ACAEHM CCc1c(N)nc(CC2CC2)[n-]c1=O 87580473 573954908 /nfs/dbraw/zinc/95/49/08/573954908.db2.gz CFXHQEDSFMQMPZ-UHFFFAOYSA-N -1 3 193.250 0.867 10 0 ACAEHM CN1CC=C([C@@H](F)C(=O)[O-])CC1 257912760 573957899 /nfs/dbraw/zinc/95/78/99/573957899.db2.gz QLUAAFRQGXGFCU-SSDOTTSWSA-N -1 3 173.187 0.671 10 0 ACAEHM O=C([O-])CC1CN(c2ccncc2)C1 81741622 573959180 /nfs/dbraw/zinc/95/91/80/573959180.db2.gz PXPVHCVPKKZJNE-UHFFFAOYSA-N -1 3 192.218 0.993 10 0 ACAEHM CC(C)[C@]1(C(=O)[O-])COCCN1 257920062 573959322 /nfs/dbraw/zinc/95/93/22/573959322.db2.gz RHSAVJIRUDSHEN-QMMMGPOBSA-N -1 3 173.212 0.086 10 0 ACAEHM [O-]c1ccccc1-c1noc(CO)n1 257920539 573962412 /nfs/dbraw/zinc/96/24/12/573962412.db2.gz GEHXHFNOEITFKR-UHFFFAOYSA-N -1 3 192.174 0.935 10 0 ACAEHM CCN1CCN([C@H]2C[C@@H]2C(=O)[O-])CC1 259251251 573962748 /nfs/dbraw/zinc/96/27/48/573962748.db2.gz PBKSDNKZCLODEF-IUCAKERBSA-N -1 3 198.266 0.097 10 0 ACAEHM CC(C)[C@@]1(C(=O)[O-])COCCN1 257920058 573962791 /nfs/dbraw/zinc/96/27/91/573962791.db2.gz RHSAVJIRUDSHEN-MRVPVSSYSA-N -1 3 173.212 0.086 10 0 ACAEHM NOCc1cccc(F)c1[O-] 257913238 573963176 /nfs/dbraw/zinc/96/31/76/573963176.db2.gz BAWYMWHAGGDJDX-UHFFFAOYSA-N -1 3 157.144 0.922 10 0 ACAEHM O=C(Cc1ccncc1)c1cnn[n-]1 87598420 573967325 /nfs/dbraw/zinc/96/73/25/573967325.db2.gz WXGQOPOJZPRLRW-UHFFFAOYSA-N -1 3 188.190 0.625 10 0 ACAEHM O=C(Cc1ccncc1)c1c[n-]nn1 87598420 573967331 /nfs/dbraw/zinc/96/73/31/573967331.db2.gz WXGQOPOJZPRLRW-UHFFFAOYSA-N -1 3 188.190 0.625 10 0 ACAEHM O=C(Cc1ccncc1)c1cn[n-]n1 87598420 573967335 /nfs/dbraw/zinc/96/73/35/573967335.db2.gz WXGQOPOJZPRLRW-UHFFFAOYSA-N -1 3 188.190 0.625 10 0 ACAEHM OCc1nc(-c2cscn2)n[n-]1 87596563 573967362 /nfs/dbraw/zinc/96/73/62/573967362.db2.gz DNLURHSQPIRFET-UHFFFAOYSA-N -1 3 182.208 0.421 10 0 ACAEHM CCn1ccnc1C(=O)c1cnn[n-]1 87598701 573967606 /nfs/dbraw/zinc/96/76/06/573967606.db2.gz OXRFSUSWBGOPLI-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM CCn1ccnc1C(=O)c1c[n-]nn1 87598701 573967609 /nfs/dbraw/zinc/96/76/09/573967609.db2.gz OXRFSUSWBGOPLI-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM CCn1ccnc1C(=O)c1cn[n-]n1 87598701 573967612 /nfs/dbraw/zinc/96/76/12/573967612.db2.gz OXRFSUSWBGOPLI-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM O=Cc1csc(-c2cn[n-]n2)n1 87598239 573967655 /nfs/dbraw/zinc/96/76/55/573967655.db2.gz RPFKAAHRVUNDHI-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=C(CC1CCOCC1)c1cnn[n-]1 87598636 573967792 /nfs/dbraw/zinc/96/77/92/573967792.db2.gz XLFLIXWUVJRGNS-UHFFFAOYSA-N -1 3 195.222 0.804 10 0 ACAEHM O=C(CC1CCOCC1)c1c[n-]nn1 87598636 573967799 /nfs/dbraw/zinc/96/77/99/573967799.db2.gz XLFLIXWUVJRGNS-UHFFFAOYSA-N -1 3 195.222 0.804 10 0 ACAEHM O=C(CC1CCOCC1)c1cn[n-]n1 87598636 573967804 /nfs/dbraw/zinc/96/78/04/573967804.db2.gz XLFLIXWUVJRGNS-UHFFFAOYSA-N -1 3 195.222 0.804 10 0 ACAEHM CCC(=O)c1cnn[n-]1 87598655 573967946 /nfs/dbraw/zinc/96/79/46/573967946.db2.gz MVQMLVAJRDIAOQ-UHFFFAOYSA-N -1 3 125.131 0.397 10 0 ACAEHM CCC(=O)c1c[n-]nn1 87598655 573967951 /nfs/dbraw/zinc/96/79/51/573967951.db2.gz MVQMLVAJRDIAOQ-UHFFFAOYSA-N -1 3 125.131 0.397 10 0 ACAEHM CCC(=O)c1cn[n-]n1 87598655 573967955 /nfs/dbraw/zinc/96/79/55/573967955.db2.gz MVQMLVAJRDIAOQ-UHFFFAOYSA-N -1 3 125.131 0.397 10 0 ACAEHM CN[C@@H](C)c1nc(-c2cnn[n-]2)no1 87598003 573967972 /nfs/dbraw/zinc/96/79/72/573967972.db2.gz DXCCUXDMQSEJJS-BYPYZUCNSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@@H](C)c1nc(-c2c[n-]nn2)no1 87598003 573967975 /nfs/dbraw/zinc/96/79/75/573967975.db2.gz DXCCUXDMQSEJJS-BYPYZUCNSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@@H](C)c1nc(-c2cn[n-]n2)no1 87598003 573967979 /nfs/dbraw/zinc/96/79/79/573967979.db2.gz DXCCUXDMQSEJJS-BYPYZUCNSA-N -1 3 194.198 0.135 10 0 ACAEHM CC[C@@H](N)c1nc(-c2cnn[n-]2)no1 87598175 573969227 /nfs/dbraw/zinc/96/92/27/573969227.db2.gz IYRUQUQZXCQWBN-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@@H](N)c1nc(-c2c[n-]nn2)no1 87598175 573969230 /nfs/dbraw/zinc/96/92/30/573969230.db2.gz IYRUQUQZXCQWBN-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@@H](N)c1nc(-c2cn[n-]n2)no1 87598175 573969235 /nfs/dbraw/zinc/96/92/35/573969235.db2.gz IYRUQUQZXCQWBN-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM O=C(c1cccnc1)c1cnn[n-]1 87598652 573969535 /nfs/dbraw/zinc/96/95/35/573969535.db2.gz HTQGWTJJELQDFL-UHFFFAOYSA-N -1 3 174.163 0.431 10 0 ACAEHM O=C(c1cccnc1)c1c[n-]nn1 87598652 573969537 /nfs/dbraw/zinc/96/95/37/573969537.db2.gz HTQGWTJJELQDFL-UHFFFAOYSA-N -1 3 174.163 0.431 10 0 ACAEHM O=C(c1cccnc1)c1cn[n-]n1 87598652 573969543 /nfs/dbraw/zinc/96/95/43/573969543.db2.gz HTQGWTJJELQDFL-UHFFFAOYSA-N -1 3 174.163 0.431 10 0 ACAEHM CC[C@H](N)c1nc(-c2cnn[n-]2)no1 87598173 573969612 /nfs/dbraw/zinc/96/96/12/573969612.db2.gz IYRUQUQZXCQWBN-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@H](N)c1nc(-c2c[n-]nn2)no1 87598173 573969615 /nfs/dbraw/zinc/96/96/15/573969615.db2.gz IYRUQUQZXCQWBN-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@H](N)c1nc(-c2cn[n-]n2)no1 87598173 573969619 /nfs/dbraw/zinc/96/96/19/573969619.db2.gz IYRUQUQZXCQWBN-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM CCNc1ccnc(-c2cnn[n-]2)n1 87601395 573972100 /nfs/dbraw/zinc/97/21/00/573972100.db2.gz ZGSRJBHXHDXQIL-UHFFFAOYSA-N -1 3 190.210 0.694 10 0 ACAEHM CCNc1ccnc(-c2c[n-]nn2)n1 87601395 573972104 /nfs/dbraw/zinc/97/21/04/573972104.db2.gz ZGSRJBHXHDXQIL-UHFFFAOYSA-N -1 3 190.210 0.694 10 0 ACAEHM CCNc1ccnc(-c2cn[n-]n2)n1 87601395 573972107 /nfs/dbraw/zinc/97/21/07/573972107.db2.gz ZGSRJBHXHDXQIL-UHFFFAOYSA-N -1 3 190.210 0.694 10 0 ACAEHM OCc1cnc(-c2cn[n-]n2)s1 87601688 573972185 /nfs/dbraw/zinc/97/21/85/573972185.db2.gz OVTSPPSHLFCYQL-UHFFFAOYSA-N -1 3 182.208 0.421 10 0 ACAEHM Cc1cc(O)ccc1[C@@](C)(N)C(=O)[O-] 104397858 573972198 /nfs/dbraw/zinc/97/21/98/573972198.db2.gz LCPCDQYLZIGSAM-SNVBAGLBSA-N -1 3 195.218 0.959 10 0 ACAEHM CC(C)c1nc(-c2cnn[n-]2)n[nH]1 87601729 573972232 /nfs/dbraw/zinc/97/22/32/573972232.db2.gz TUVZKFNWHRJZEL-UHFFFAOYSA-N -1 3 178.199 0.713 10 0 ACAEHM CC(C)c1nc(-c2c[n-]nn2)n[nH]1 87601729 573972236 /nfs/dbraw/zinc/97/22/36/573972236.db2.gz TUVZKFNWHRJZEL-UHFFFAOYSA-N -1 3 178.199 0.713 10 0 ACAEHM CC(C)(N)c1noc(-c2cnn[n-]2)n1 87601911 573972371 /nfs/dbraw/zinc/97/23/71/573972371.db2.gz MPJIJBUCDOSRSQ-UHFFFAOYSA-N -1 3 194.198 0.049 10 0 ACAEHM CC(C)(N)c1noc(-c2c[n-]nn2)n1 87601911 573972375 /nfs/dbraw/zinc/97/23/75/573972375.db2.gz MPJIJBUCDOSRSQ-UHFFFAOYSA-N -1 3 194.198 0.049 10 0 ACAEHM CC(C)(N)c1noc(-c2cn[n-]n2)n1 87601911 573972378 /nfs/dbraw/zinc/97/23/78/573972378.db2.gz MPJIJBUCDOSRSQ-UHFFFAOYSA-N -1 3 194.198 0.049 10 0 ACAEHM Nc1cc(-c2cn[n-]n2)no1 87601703 573972546 /nfs/dbraw/zinc/97/25/46/573972546.db2.gz GSHGVDLMSSDMRN-UHFFFAOYSA-N -1 3 151.129 0.042 10 0 ACAEHM CN[C@@H](C)c1nnc(-c2cnn[n-]2)o1 87601959 573972701 /nfs/dbraw/zinc/97/27/01/573972701.db2.gz ADNLVAMHVNHKDJ-BYPYZUCNSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@@H](C)c1nnc(-c2c[n-]nn2)o1 87601959 573972703 /nfs/dbraw/zinc/97/27/03/573972703.db2.gz ADNLVAMHVNHKDJ-BYPYZUCNSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@@H](C)c1nnc(-c2cn[n-]n2)o1 87601959 573972709 /nfs/dbraw/zinc/97/27/09/573972709.db2.gz ADNLVAMHVNHKDJ-BYPYZUCNSA-N -1 3 194.198 0.135 10 0 ACAEHM CC[C@H](N)c1nnc(-c2cnn[n-]2)o1 87601970 573972855 /nfs/dbraw/zinc/97/28/55/573972855.db2.gz XCTSPEPHFXRUEV-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@H](N)c1nnc(-c2c[n-]nn2)o1 87601970 573972860 /nfs/dbraw/zinc/97/28/60/573972860.db2.gz XCTSPEPHFXRUEV-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@H](N)c1nnc(-c2cn[n-]n2)o1 87601970 573972863 /nfs/dbraw/zinc/97/28/63/573972863.db2.gz XCTSPEPHFXRUEV-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM Cc1nc(-c2c[n-]nn2)nc(N)c1F 87601408 573974702 /nfs/dbraw/zinc/97/47/02/573974702.db2.gz NSGHOGPSMFTZKW-UHFFFAOYSA-N -1 3 194.173 0.291 10 0 ACAEHM Cc1nc(-c2cn[n-]n2)nc(N)c1F 87601408 573974706 /nfs/dbraw/zinc/97/47/06/573974706.db2.gz NSGHOGPSMFTZKW-UHFFFAOYSA-N -1 3 194.173 0.291 10 0 ACAEHM CNc1nc(-c2cnn[n-]2)ns1 87601678 573974799 /nfs/dbraw/zinc/97/47/99/573974799.db2.gz CQWJOQRIGMKGNV-UHFFFAOYSA-N -1 3 182.212 0.365 10 0 ACAEHM CNc1nc(-c2c[n-]nn2)ns1 87601678 573974804 /nfs/dbraw/zinc/97/48/04/573974804.db2.gz CQWJOQRIGMKGNV-UHFFFAOYSA-N -1 3 182.212 0.365 10 0 ACAEHM CNc1nc(-c2cn[n-]n2)ns1 87601678 573974807 /nfs/dbraw/zinc/97/48/07/573974807.db2.gz CQWJOQRIGMKGNV-UHFFFAOYSA-N -1 3 182.212 0.365 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2ccc(O)cc21 104398522 573974959 /nfs/dbraw/zinc/97/49/59/573974959.db2.gz PRFCBJYYZZUWBT-SNVBAGLBSA-N -1 3 193.202 0.577 10 0 ACAEHM Nc1noc(-c2cnn[n-]2)c1Cl 87602139 573975058 /nfs/dbraw/zinc/97/50/58/573975058.db2.gz XQCZVMXNTBNLHH-UHFFFAOYSA-N -1 3 185.574 0.695 10 0 ACAEHM Nc1noc(-c2c[n-]nn2)c1Cl 87602139 573975062 /nfs/dbraw/zinc/97/50/62/573975062.db2.gz XQCZVMXNTBNLHH-UHFFFAOYSA-N -1 3 185.574 0.695 10 0 ACAEHM Nc1noc(-c2cn[n-]n2)c1Cl 87602139 573975065 /nfs/dbraw/zinc/97/50/65/573975065.db2.gz XQCZVMXNTBNLHH-UHFFFAOYSA-N -1 3 185.574 0.695 10 0 ACAEHM O=Cc1cnc(-c2cn[n-]n2)s1 87601278 573975333 /nfs/dbraw/zinc/97/53/33/573975333.db2.gz BRBLBRUKTBGQJZ-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM CC(=O)c1nc(-c2cnn[n-]2)no1 87601522 573975347 /nfs/dbraw/zinc/97/53/47/573975347.db2.gz PKEUBCJNFGNSAF-UHFFFAOYSA-N -1 3 179.139 0.057 10 0 ACAEHM CC(=O)c1nc(-c2c[n-]nn2)no1 87601522 573975351 /nfs/dbraw/zinc/97/53/51/573975351.db2.gz PKEUBCJNFGNSAF-UHFFFAOYSA-N -1 3 179.139 0.057 10 0 ACAEHM CC(=O)c1nc(-c2cn[n-]n2)no1 87601522 573975357 /nfs/dbraw/zinc/97/53/57/573975357.db2.gz PKEUBCJNFGNSAF-UHFFFAOYSA-N -1 3 179.139 0.057 10 0 ACAEHM CNc1c[n-][nH]c1=O 81914208 573975358 /nfs/dbraw/zinc/97/53/58/573975358.db2.gz PGDHEKWYRTZHQB-UHFFFAOYSA-N -1 3 113.120 0.157 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cccc(N)c1 104398517 573975378 /nfs/dbraw/zinc/97/53/78/573975378.db2.gz MFGXQQOABXYGAU-SECBINFHSA-N -1 3 180.207 0.527 10 0 ACAEHM Clc1nnc(-c2cnn[n-]2)s1 87601998 573976344 /nfs/dbraw/zinc/97/63/44/573976344.db2.gz SVVIBTVWOHYKGK-UHFFFAOYSA-N -1 3 187.615 0.977 10 0 ACAEHM Clc1nnc(-c2c[n-]nn2)s1 87601998 573976346 /nfs/dbraw/zinc/97/63/46/573976346.db2.gz SVVIBTVWOHYKGK-UHFFFAOYSA-N -1 3 187.615 0.977 10 0 ACAEHM Clc1nnc(-c2cn[n-]n2)s1 87601998 573976350 /nfs/dbraw/zinc/97/63/50/573976350.db2.gz SVVIBTVWOHYKGK-UHFFFAOYSA-N -1 3 187.615 0.977 10 0 ACAEHM c1nn[n-]c1-c1n[nH]c(C2CC2)n1 87601731 573976012 /nfs/dbraw/zinc/97/60/12/573976012.db2.gz GXZHTHDGTLEDPZ-UHFFFAOYSA-N -1 3 176.183 0.467 10 0 ACAEHM c1[n-]nnc1-c1n[nH]c(C2CC2)n1 87601731 573976017 /nfs/dbraw/zinc/97/60/17/573976017.db2.gz GXZHTHDGTLEDPZ-UHFFFAOYSA-N -1 3 176.183 0.467 10 0 ACAEHM C[C@]([NH3+])(C(=O)[O-])c1ccc([O-])c(F)c1 104400584 573977962 /nfs/dbraw/zinc/97/79/62/573977962.db2.gz ULTHYCRQUPFCCM-SECBINFHSA-N -1 3 199.181 0.790 10 0 ACAEHM CCC1(C(=O)NC)CC(=O)C=C([O-])C1 238220674 573978192 /nfs/dbraw/zinc/97/81/92/573978192.db2.gz WBPDPBLWMUWTFV-UHFFFAOYSA-N -1 3 197.234 0.451 10 0 ACAEHM CCC(C)(C)OC[C@@H](N)C(=O)[O-] 45475022 573978323 /nfs/dbraw/zinc/97/83/23/573978323.db2.gz WWTZNANDURJUAZ-ZCFIWIBFSA-N -1 3 175.228 0.604 10 0 ACAEHM CCCCCCOC[C@@H](N)C(=O)[O-] 45469839 573978342 /nfs/dbraw/zinc/97/83/42/573978342.db2.gz QJERJXHEDUUYHO-MRVPVSSYSA-N -1 3 189.255 0.995 10 0 ACAEHM Cc1ccc(OC[C@@H](N)C(=O)[O-])cc1 45476392 573978432 /nfs/dbraw/zinc/97/84/32/573978432.db2.gz RRMJPKXTYHCNKM-SECBINFHSA-N -1 3 195.218 0.786 10 0 ACAEHM Cc1cccc(OC[C@H](N)C(=O)[O-])c1 45516382 573978473 /nfs/dbraw/zinc/97/84/73/573978473.db2.gz WYGFNZRCMZKYRI-VIFPVBQESA-N -1 3 195.218 0.786 10 0 ACAEHM CCC(C)(C)OC[C@H](N)C(=O)[O-] 45475021 573978589 /nfs/dbraw/zinc/97/85/89/573978589.db2.gz WWTZNANDURJUAZ-LURJTMIESA-N -1 3 175.228 0.604 10 0 ACAEHM CCC1(CC)C(=O)NC(=O)C=C1[O-] 238223904 573979841 /nfs/dbraw/zinc/97/98/41/573979841.db2.gz JBXPFGCNIIZQJM-UHFFFAOYSA-N -1 3 183.207 0.891 10 0 ACAEHM CC(C)C[C@@H](C)OC[C@H](N)C(=O)[O-] 45503501 573979987 /nfs/dbraw/zinc/97/99/87/573979987.db2.gz JNLJXFPWGSPODS-SFYZADRCSA-N -1 3 189.255 0.850 10 0 ACAEHM CCCCCOC[C@@H](N)C(=O)[O-] 45543963 573983891 /nfs/dbraw/zinc/98/38/91/573983891.db2.gz GOYTVERVXWPYKH-SSDOTTSWSA-N -1 3 175.228 0.605 10 0 ACAEHM COC(=O)c1csc(=O)[n-]1 82058516 573983315 /nfs/dbraw/zinc/98/33/15/573983315.db2.gz GVZCXBBGXHCZTG-UHFFFAOYSA-N -1 3 159.166 0.223 10 0 ACAEHM O=C([O-])CC[C@H]1CNCCC1=O 82036143 573983375 /nfs/dbraw/zinc/98/33/75/573983375.db2.gz SNVUZICREUUWOH-LURJTMIESA-N -1 3 171.196 0.030 10 0 ACAEHM NC(=O)N([O-])Cc1ccc(C=O)o1 238563763 573983495 /nfs/dbraw/zinc/98/34/95/573983495.db2.gz TVSITKDSRRVDDQ-UHFFFAOYSA-N -1 3 184.151 0.362 10 0 ACAEHM CC(C)c1cc([O-])nc(=O)o1 238225768 573983504 /nfs/dbraw/zinc/98/35/04/573983504.db2.gz CLJHQROCOHBTPT-UHFFFAOYSA-N -1 3 155.153 0.452 10 0 ACAEHM CC(C)c1cc(=O)[n-]c(=O)o1 238225768 573983508 /nfs/dbraw/zinc/98/35/08/573983508.db2.gz CLJHQROCOHBTPT-UHFFFAOYSA-N -1 3 155.153 0.452 10 0 ACAEHM CC[C@H](C)OC[C@@H](N)C(=O)[O-] 45545362 573983604 /nfs/dbraw/zinc/98/36/04/573983604.db2.gz FFOSVGRMYCRXRE-NTSWFWBYSA-N -1 3 161.201 0.213 10 0 ACAEHM NC(=O)[N-]C(=O)OCc1ccco1 82061368 573983693 /nfs/dbraw/zinc/98/36/93/573983693.db2.gz HTQHMPODKBZAEG-UHFFFAOYSA-N -1 3 184.151 0.585 10 0 ACAEHM O=c1cc(NC2CC2)nc[n-]1 82034880 573985969 /nfs/dbraw/zinc/98/59/69/573985969.db2.gz RZXLLYHGIXSOEU-UHFFFAOYSA-N -1 3 151.169 0.344 10 0 ACAEHM CC1(C)N[C@H](C(=O)[O-])CCS1 87606692 573986105 /nfs/dbraw/zinc/98/61/05/573986105.db2.gz MIGFAFATWQPPPR-YFKPBYRVSA-N -1 3 175.253 0.902 10 0 ACAEHM Cc1coc(=O)[n-]c1=O 82089851 573986324 /nfs/dbraw/zinc/98/63/24/573986324.db2.gz KNSPDWNLVUJJLC-UHFFFAOYSA-N -1 3 127.099 0.049 10 0 ACAEHM CN1CC[C@@H](c2n[nH]cc2C(=O)[O-])C1 259259826 573987212 /nfs/dbraw/zinc/98/72/12/573987212.db2.gz QGKYAKLPDBFMDB-ZCFIWIBFSA-N -1 3 195.222 0.527 10 0 ACAEHM O=C([O-])c1ccc([C@H]2CNCCN2)o1 104458173 573987507 /nfs/dbraw/zinc/98/75/07/573987507.db2.gz RJKVDFTUEHAADF-ZCFIWIBFSA-N -1 3 196.206 0.212 10 0 ACAEHM COc1ncc(C(C)=O)[n-]1 104456510 573989564 /nfs/dbraw/zinc/98/95/64/573989564.db2.gz FICXZKZDDAEUMO-UHFFFAOYSA-N -1 3 140.142 0.621 10 0 ACAEHM COc1nc(C(C)=O)c[n-]1 104456510 573989567 /nfs/dbraw/zinc/98/95/67/573989567.db2.gz FICXZKZDDAEUMO-UHFFFAOYSA-N -1 3 140.142 0.621 10 0 ACAEHM Cc1nn2c(=O)c(C)c(O)cc2[n-]1 104459370 573989279 /nfs/dbraw/zinc/98/92/79/573989279.db2.gz KLJYJFGEAIDOGK-UHFFFAOYSA-N -1 3 179.179 0.757 10 0 ACAEHM C[C@H]1COC[C@H]1N1CC(CC(=O)[O-])C1 687950293 573992690 /nfs/dbraw/zinc/99/26/90/573992690.db2.gz ADQVMCVTNMFTHF-IONNQARKSA-N -1 3 199.250 0.428 10 0 ACAEHM C[C@@H](O)[C@H](N)c1ccc(C(=O)[O-])nc1 104475018 573997549 /nfs/dbraw/zinc/99/75/49/573997549.db2.gz CFNFMZHBLSLFPZ-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@@H](N)c1cc(C(=O)[O-])ccn1 104474981 573997569 /nfs/dbraw/zinc/99/75/69/573997569.db2.gz CUWZOFPHDZLLDC-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@@H](N)c1ncccc1C(=O)[O-] 104473134 573997578 /nfs/dbraw/zinc/99/75/78/573997578.db2.gz WGUQCJNXAPFPQR-CAHLUQPWSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cc(O)ccc1N 104473183 573997618 /nfs/dbraw/zinc/99/76/18/573997618.db2.gz DCOPVUWKKZOQDL-SECBINFHSA-N -1 3 196.206 0.233 10 0 ACAEHM CNC(=O)[N-]C(=O)OC(C)(C)C 104464480 573993481 /nfs/dbraw/zinc/99/34/81/573993481.db2.gz AUTKYXCRZQYLSP-UHFFFAOYSA-N -1 3 174.200 0.851 10 0 ACAEHM C[C@H](O)[C@H](N)c1ccc(C(=O)[O-])nc1 104475013 573995165 /nfs/dbraw/zinc/99/51/65/573995165.db2.gz CFNFMZHBLSLFPZ-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1cnc(N)c([C@H](N)CC(=O)[O-])c1 104472856 573994579 /nfs/dbraw/zinc/99/45/79/573994579.db2.gz OWCPEYCFLLZPEE-SSDOTTSWSA-N -1 3 195.222 0.447 10 0 ACAEHM C[C@@H](O)[C@H](N)c1cc(C(=O)[O-])ccn1 104474976 573994665 /nfs/dbraw/zinc/99/46/65/573994665.db2.gz CUWZOFPHDZLLDC-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@H]1COC[C@H]1N1CC(CC(=O)[O-])C1 687950296 573994820 /nfs/dbraw/zinc/99/48/20/573994820.db2.gz ADQVMCVTNMFTHF-VXNVDRBHSA-N -1 3 199.250 0.428 10 0 ACAEHM C[C@H](N)C(=O)Nc1ncccc1[O-] 82255746 573994868 /nfs/dbraw/zinc/99/48/68/573994868.db2.gz MYMQBHYRFUEUQL-YFKPBYRVSA-N -1 3 181.195 0.073 10 0 ACAEHM C[C@H]1COC[C@@H]1N1CC(CC(=O)[O-])C1 687950292 573995019 /nfs/dbraw/zinc/99/50/19/573995019.db2.gz ADQVMCVTNMFTHF-CBAPKCEASA-N -1 3 199.250 0.428 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cc(O)ccc1N 104473186 573995058 /nfs/dbraw/zinc/99/50/58/573995058.db2.gz DCOPVUWKKZOQDL-VIFPVBQESA-N -1 3 196.206 0.233 10 0 ACAEHM C[C@@H](O)[C@H](N)c1ccnc(C(=O)[O-])c1 104473997 573995080 /nfs/dbraw/zinc/99/50/80/573995080.db2.gz ODVOTCXBEUIQFO-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccccc1CO 104480160 573998296 /nfs/dbraw/zinc/99/82/96/573998296.db2.gz MYQLMYCGGBYXPF-SNVBAGLBSA-N -1 3 195.218 0.437 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccc(N)c1N 104475549 573997694 /nfs/dbraw/zinc/99/76/94/573997694.db2.gz LNPZKSXRHFANGE-VIFPVBQESA-N -1 3 195.222 0.110 10 0 ACAEHM Cc1cc(N)n(C(=O)c2cn[n-]c2)n1 82267157 573997854 /nfs/dbraw/zinc/99/78/54/573997854.db2.gz HRYQFRWWVYERHI-UHFFFAOYSA-N -1 3 191.194 0.185 10 0 ACAEHM Cc1nc(N)ccc1[C@@](C)(N)C(=O)[O-] 104477124 573997993 /nfs/dbraw/zinc/99/79/93/573997993.db2.gz ZLSHWWQBNASWAY-SECBINFHSA-N -1 3 195.222 0.231 10 0 ACAEHM Cc1cc(N)n(C(=O)c2ncc[n-]2)n1 82266726 573998036 /nfs/dbraw/zinc/99/80/36/573998036.db2.gz KBEIOCFPOXIAAE-UHFFFAOYSA-N -1 3 191.194 0.185 10 0 ACAEHM C[C@]([NH3+])(CC(=O)[O-])c1cncc([O-])c1 104475755 573998087 /nfs/dbraw/zinc/99/80/87/573998087.db2.gz VQTZYIYDUCCIOG-VIFPVBQESA-N -1 3 196.206 0.436 10 0 ACAEHM C[C@H](O)[C@H](N)c1cncc(C(=O)[O-])c1 104475787 573998179 /nfs/dbraw/zinc/99/81/79/573998179.db2.gz GOCDUHSVRJOXKK-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM CC[C@H](N)c1cc(C(=O)[O-])cnc1N 104481786 573998187 /nfs/dbraw/zinc/99/81/87/573998187.db2.gz REBQKMNEULJWKU-ZETCQYMHSA-N -1 3 195.222 0.772 10 0 ACAEHM COc1cncc([C@](C)(N)C(=O)[O-])c1 104478050 573998250 /nfs/dbraw/zinc/99/82/50/573998250.db2.gz OJEDWHPIQCOTDB-VIFPVBQESA-N -1 3 196.206 0.349 10 0 ACAEHM COc1cncc([C@@](C)(N)C(=O)[O-])c1 104478044 574000996 /nfs/dbraw/zinc/00/09/96/574000996.db2.gz OJEDWHPIQCOTDB-SECBINFHSA-N -1 3 196.206 0.349 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(CO)cc1 104479406 574000347 /nfs/dbraw/zinc/00/03/47/574000347.db2.gz OOWMNYGSXOZSQZ-JTQLQIEISA-N -1 3 195.218 0.437 10 0 ACAEHM C[C@H](O)[C@H](N)c1cccc(C(=O)[O-])c1 104476339 574000415 /nfs/dbraw/zinc/00/04/15/574000415.db2.gz MVRZQNTVBPQDDA-RCOVLWMOSA-N -1 3 195.218 0.765 10 0 ACAEHM C[C@H](O)[C@@H](N)c1cnccc1C(=O)[O-] 104478111 574000468 /nfs/dbraw/zinc/00/04/68/574000468.db2.gz BPADEHSPCPEQQE-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM CCC[C@@]1(C)OC(=S)[N-]C1=O 238236924 574000494 /nfs/dbraw/zinc/00/04/94/574000494.db2.gz YIXCOICXQZRISF-SSDOTTSWSA-N -1 3 173.237 0.977 10 0 ACAEHM Cc1cnc(N)c([C@](C)(N)C(=O)[O-])c1 104477110 574000496 /nfs/dbraw/zinc/00/04/96/574000496.db2.gz UZCYBYPNJFTKRP-VIFPVBQESA-N -1 3 195.222 0.231 10 0 ACAEHM COc1ccc([C@@H](N)C(=O)[O-])cc1N 104478198 574000564 /nfs/dbraw/zinc/00/05/64/574000564.db2.gz WCQVJDZNSANVNS-MRVPVSSYSA-N -1 3 196.206 0.362 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccc(CO)c1 104480151 574000655 /nfs/dbraw/zinc/00/06/55/574000655.db2.gz CCDYZZRBBDIDRW-JTQLQIEISA-N -1 3 195.218 0.437 10 0 ACAEHM CC[C@@H](N)c1cc(C(=O)[O-])cnc1N 104481789 574000725 /nfs/dbraw/zinc/00/07/25/574000725.db2.gz REBQKMNEULJWKU-SSDOTTSWSA-N -1 3 195.222 0.772 10 0 ACAEHM CCCNC(=O)c1cnc(C)[n-]c1=O 82298641 574000728 /nfs/dbraw/zinc/00/07/28/574000728.db2.gz CVZGPACWQSSRMF-UHFFFAOYSA-N -1 3 195.222 0.218 10 0 ACAEHM COc1ncccc1[C@@](C)(N)C(=O)[O-] 104477390 574000772 /nfs/dbraw/zinc/00/07/72/574000772.db2.gz OETGQZGYEWEVHG-SECBINFHSA-N -1 3 196.206 0.349 10 0 ACAEHM Cc1c(O)cccc1[C@@](C)(N)C(=O)[O-] 104477726 574000831 /nfs/dbraw/zinc/00/08/31/574000831.db2.gz WSTTWYGUDPJQTG-SNVBAGLBSA-N -1 3 195.218 0.959 10 0 ACAEHM CCN1CCCc2c1nc(N)[n-]c2=O 238237359 574002664 /nfs/dbraw/zinc/00/26/64/574002664.db2.gz HCGFYRQUVAVUCH-UHFFFAOYSA-N -1 3 194.238 0.537 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cc(F)ccc1N 104487530 574003000 /nfs/dbraw/zinc/00/30/00/574003000.db2.gz XGJPKPABOWFILB-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM NC[C@H](N)c1ccsc1C(=O)[O-] 104488035 574004023 /nfs/dbraw/zinc/00/40/23/574004023.db2.gz STMLRAHBCWPJRC-YFKPBYRVSA-N -1 3 186.236 0.405 10 0 ACAEHM CCCNC(=O)[N-]C(=S)OC 238238537 574004031 /nfs/dbraw/zinc/00/40/31/574004031.db2.gz CXDFUQKAVVYIAF-UHFFFAOYSA-N -1 3 176.241 0.627 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccncc1Cl 104488068 574004130 /nfs/dbraw/zinc/00/41/30/574004130.db2.gz YTBOLKXNMFUBBV-ZCFIWIBFSA-N -1 3 186.598 0.819 10 0 ACAEHM NC[C@@H](N)c1c(F)cccc1C(=O)[O-] 104487522 574004324 /nfs/dbraw/zinc/00/43/24/574004324.db2.gz VRDAVGVFXQZESJ-SSDOTTSWSA-N -1 3 198.197 0.482 10 0 ACAEHM CCCNC(=O)[N-]C(=O)OC 238238467 574003733 /nfs/dbraw/zinc/00/37/33/574003733.db2.gz ZBASJIMHAGSGBD-UHFFFAOYSA-N -1 3 160.173 0.462 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(N)c(F)c1 104488928 574004892 /nfs/dbraw/zinc/00/48/92/574004892.db2.gz CKNFFMZZAHPMBZ-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cc(O)ccc1F 104489045 574004940 /nfs/dbraw/zinc/00/49/40/574004940.db2.gz LNALPRRZVBWODO-SECBINFHSA-N -1 3 199.181 0.790 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(F)c(CO)c1 104489058 574004961 /nfs/dbraw/zinc/00/49/61/574004961.db2.gz WCJVRZBHFBPWGI-QMMMGPOBSA-N -1 3 199.181 0.402 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccncc1Cl 104488064 574006893 /nfs/dbraw/zinc/00/68/93/574006893.db2.gz YTBOLKXNMFUBBV-LURJTMIESA-N -1 3 186.598 0.819 10 0 ACAEHM O=C([O-])c1cc([C@H]2CCCCN2)[nH]n1 258200200 574007020 /nfs/dbraw/zinc/00/70/20/574007020.db2.gz WUQMSFRCFARVCX-ZCFIWIBFSA-N -1 3 195.222 0.923 10 0 ACAEHM CC[C@@H](C)NC(=O)c1cnc[n-]c1=O 82300478 574007321 /nfs/dbraw/zinc/00/73/21/574007321.db2.gz DYOSRJIACGEWLY-ZCFIWIBFSA-N -1 3 195.222 0.298 10 0 ACAEHM CCN(CC)C(=O)c1cnc[n-]c1=O 82316588 574007401 /nfs/dbraw/zinc/00/74/01/574007401.db2.gz KDYQUSGVLGJUFB-UHFFFAOYSA-N -1 3 195.222 0.252 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1c(N)cccc1F 104490718 574007436 /nfs/dbraw/zinc/00/74/36/574007436.db2.gz RGMQXENRTICAEC-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM N[C@H]1COc2c1ccc(C(=O)[O-])c2F 104491975 574009326 /nfs/dbraw/zinc/00/93/26/574009326.db2.gz GJGSWOPYZPJGJE-LURJTMIESA-N -1 3 197.165 0.916 10 0 ACAEHM NC[C@H](N)c1cscc1C(=O)[O-] 104489541 574009343 /nfs/dbraw/zinc/00/93/43/574009343.db2.gz ZUDPMXAXXNYBKH-LURJTMIESA-N -1 3 186.236 0.405 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(CO)c(F)c1 104490873 574009556 /nfs/dbraw/zinc/00/95/56/574009556.db2.gz GCNGCDOHQKMZAE-MRVPVSSYSA-N -1 3 199.181 0.402 10 0 ACAEHM CN1CC[C@H](C(=O)CCC(=O)[O-])C1 259271634 574009566 /nfs/dbraw/zinc/00/95/66/574009566.db2.gz UGWAABLOGCLYDW-ZETCQYMHSA-N -1 3 185.223 0.372 10 0 ACAEHM N[C@H](C(=O)[O-])c1cccnc1Cl 104489583 574009642 /nfs/dbraw/zinc/00/96/42/574009642.db2.gz BDNXTEPTRCZNFF-YFKPBYRVSA-N -1 3 186.598 0.819 10 0 ACAEHM NC[C@@H](N)c1cscc1C(=O)[O-] 104489537 574009767 /nfs/dbraw/zinc/00/97/67/574009767.db2.gz ZUDPMXAXXNYBKH-ZCFIWIBFSA-N -1 3 186.236 0.405 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cccc(F)c1N 104492294 574009947 /nfs/dbraw/zinc/00/99/47/574009947.db2.gz AIUFBYQFYNDSND-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(CO)c(F)c1 104490866 574010813 /nfs/dbraw/zinc/01/08/13/574010813.db2.gz GCNGCDOHQKMZAE-QMMMGPOBSA-N -1 3 199.181 0.402 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cnc(F)c(N)c1 104493842 574010863 /nfs/dbraw/zinc/01/08/63/574010863.db2.gz LKCSSBXPBDDRPZ-MRVPVSSYSA-N -1 3 199.185 0.061 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cc(N)ccc1F 104490731 574010934 /nfs/dbraw/zinc/01/09/34/574010934.db2.gz ZOPPSOXZTPIFEP-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM C[C@]12C[C@@]1(C)C(=O)C=C2[O-] 111338662 574010968 /nfs/dbraw/zinc/01/09/68/574010968.db2.gz DEHJRRHBABCMNU-OCAPTIKFSA-N -1 3 138.166 0.945 10 0 ACAEHM N[C@H](CO)c1c(F)cccc1C(=O)[O-] 104490843 574010970 /nfs/dbraw/zinc/01/09/70/574010970.db2.gz GWCZPGHGKPAGDB-SSDOTTSWSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1c(F)cccc1C(=O)[O-] 104490851 574011032 /nfs/dbraw/zinc/01/10/32/574011032.db2.gz GWCZPGHGKPAGDB-ZETCQYMHSA-N -1 3 199.181 0.516 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(F)c(N)c1 104492320 574011100 /nfs/dbraw/zinc/01/11/00/574011100.db2.gz XAOPOEBSKCKGFF-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1c(N)cccc1F 104490713 574011239 /nfs/dbraw/zinc/01/12/39/574011239.db2.gz RGMQXENRTICAEC-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM N[C@H](C(=O)[O-])c1cnccc1Cl 104489598 574011247 /nfs/dbraw/zinc/01/12/47/574011247.db2.gz SCHUWPDLIMVMFY-LURJTMIESA-N -1 3 186.598 0.819 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cnc(F)c(N)c1 104493845 574011418 /nfs/dbraw/zinc/01/14/18/574011418.db2.gz LKCSSBXPBDDRPZ-QMMMGPOBSA-N -1 3 199.185 0.061 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnc2[nH]ccc2c1 104494761 574012401 /nfs/dbraw/zinc/01/24/01/574012401.db2.gz BHDWZXIUTIQTKA-SSDOTTSWSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@H](C(=O)[O-])c1cnc(F)c(F)c1 104496910 574012213 /nfs/dbraw/zinc/01/22/13/574012213.db2.gz DJDNHGJLWOGNJI-YFKPBYRVSA-N -1 3 188.133 0.444 10 0 ACAEHM N[C@@H](CO)c1csc(C(=O)[O-])c1 104498042 574012243 /nfs/dbraw/zinc/01/22/43/574012243.db2.gz MNAWOLDVULMRDM-YFKPBYRVSA-N -1 3 187.220 0.438 10 0 ACAEHM N[C@@H]1COc2cc(C(=O)[O-])c(F)cc21 104496178 574012287 /nfs/dbraw/zinc/01/22/87/574012287.db2.gz GZNDRFWTASNRGC-SSDOTTSWSA-N -1 3 197.165 0.916 10 0 ACAEHM N[C@H](CO)c1csc(C(=O)[O-])c1 104498037 574012294 /nfs/dbraw/zinc/01/22/94/574012294.db2.gz MNAWOLDVULMRDM-RXMQYKEDSA-N -1 3 187.220 0.438 10 0 ACAEHM C[C@](N)(CC(=O)[O-])c1cccc(F)n1 104497543 574012329 /nfs/dbraw/zinc/01/23/29/574012329.db2.gz ZXJQKMRXHMMLOS-VIFPVBQESA-N -1 3 198.197 0.869 10 0 ACAEHM N[C@@H](CO)c1cscc1C(=O)[O-] 104498018 574012892 /nfs/dbraw/zinc/01/28/92/574012892.db2.gz NYZAKPNGNOIVBJ-LURJTMIESA-N -1 3 187.220 0.438 10 0 ACAEHM N[C@@H]1COc2cc(C(=O)[O-])cc(F)c21 104494815 574013288 /nfs/dbraw/zinc/01/32/88/574013288.db2.gz CWSDVVNASCRCCL-ZCFIWIBFSA-N -1 3 197.165 0.916 10 0 ACAEHM N[C@H](C(=O)[O-])c1cnc2[nH]ccc2c1 104494757 574014587 /nfs/dbraw/zinc/01/45/87/574014587.db2.gz BHDWZXIUTIQTKA-ZETCQYMHSA-N -1 3 191.190 0.647 10 0 ACAEHM C[C@](N)(CC(=O)[O-])c1ncccc1F 104497547 574014652 /nfs/dbraw/zinc/01/46/52/574014652.db2.gz FJTXYESOSVYNMW-VIFPVBQESA-N -1 3 198.197 0.869 10 0 ACAEHM C[C@@H](C(=O)[O-])N1CC(C(F)F)C1 585382904 574014680 /nfs/dbraw/zinc/01/46/80/574014680.db2.gz RURJIENYTZIYKY-BYPYZUCNSA-N -1 3 179.166 0.656 10 0 ACAEHM N[C@@H]1COc2cc(F)c(C(=O)[O-])cc21 104496187 574014688 /nfs/dbraw/zinc/01/46/88/574014688.db2.gz JDSGGYKFQVNTIJ-SSDOTTSWSA-N -1 3 197.165 0.916 10 0 ACAEHM N[C@H](CO)c1ccsc1C(=O)[O-] 104496857 574014769 /nfs/dbraw/zinc/01/47/69/574014769.db2.gz DLRFJJQKCYCLIN-RXMQYKEDSA-N -1 3 187.220 0.438 10 0 ACAEHM N[C@@H](C(=O)[O-])c1csc(CO)c1 104498030 574014951 /nfs/dbraw/zinc/01/49/51/574014951.db2.gz KGQRUCQXSBECSL-ZCFIWIBFSA-N -1 3 187.220 0.325 10 0 ACAEHM N[C@H](C(=O)[O-])c1csc(CO)c1 104498024 574015084 /nfs/dbraw/zinc/01/50/84/574015084.db2.gz KGQRUCQXSBECSL-LURJTMIESA-N -1 3 187.220 0.325 10 0 ACAEHM C[C@@]([NH3+])(C(=O)[O-])c1ccc(F)c([O-])c1 104501994 574016243 /nfs/dbraw/zinc/01/62/43/574016243.db2.gz MVYFEUJGVRJVMX-VIFPVBQESA-N -1 3 199.181 0.790 10 0 ACAEHM C[C@]([NH3+])(C(=O)[O-])c1ccc(F)c([O-])c1 104501987 574016489 /nfs/dbraw/zinc/01/64/89/574016489.db2.gz MVYFEUJGVRJVMX-SECBINFHSA-N -1 3 199.181 0.790 10 0 ACAEHM C[C@@]([NH3+])(C(=O)[O-])c1ccc([O-])c(F)c1 104501973 574016752 /nfs/dbraw/zinc/01/67/52/574016752.db2.gz ULTHYCRQUPFCCM-VIFPVBQESA-N -1 3 199.181 0.790 10 0 ACAEHM CS(=O)(=O)[N-][C@H]1CCCO[C@H]1F 585384210 574016860 /nfs/dbraw/zinc/01/68/60/574016860.db2.gz MGGCTZQXDSQDPM-NTSWFWBYSA-N -1 3 197.231 0.010 10 0 ACAEHM N[C@H](CO)c1ccc(C(=O)[O-])c(O)c1 104500723 574016999 /nfs/dbraw/zinc/01/69/99/574016999.db2.gz WBFKUUAKWCHYIG-SSDOTTSWSA-N -1 3 197.190 0.083 10 0 ACAEHM NN=c1[n-]nc(CN2CCCC2)s1 87693408 574018424 /nfs/dbraw/zinc/01/84/24/574018424.db2.gz ABEVFFBSVSJJSA-UHFFFAOYSA-N -1 3 199.283 0.420 10 0 ACAEHM Nc1cc(=O)[n-]c([C@@H]2CCCS2)n1 87700492 574017766 /nfs/dbraw/zinc/01/77/66/574017766.db2.gz XAWNMZSFLOVEOZ-YFKPBYRVSA-N -1 3 197.263 0.920 10 0 ACAEHM CCCc1cc(=O)[n-]c(CCOC)n1 48873314 574018087 /nfs/dbraw/zinc/01/80/87/574018087.db2.gz ZHXZMMHRYNIZID-UHFFFAOYSA-N -1 3 196.250 0.911 10 0 ACAEHM CS(=O)(=O)[N-][C@H]1CCCO[C@@H]1F 585384216 574018269 /nfs/dbraw/zinc/01/82/69/574018269.db2.gz MGGCTZQXDSQDPM-WDSKDSINSA-N -1 3 197.231 0.010 10 0 ACAEHM COc1cc(F)cc([C@@H](N)C(=O)[O-])c1 104504881 574018311 /nfs/dbraw/zinc/01/83/11/574018311.db2.gz GMHCEQQXALXWQM-MRVPVSSYSA-N -1 3 199.181 0.919 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc[nH]c1=S 104504792 574019690 /nfs/dbraw/zinc/01/96/90/574019690.db2.gz BZGCXFLBEIUXJA-MRVPVSSYSA-N -1 3 198.247 0.629 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1ccc[nH]c1=S 104504090 574019849 /nfs/dbraw/zinc/01/98/49/574019849.db2.gz WSDYJXAABZSMKS-LURJTMIESA-N -1 3 198.247 0.845 10 0 ACAEHM Cc1cc([C@](C)(N)C(=O)[O-])cnc1N 104509057 574020281 /nfs/dbraw/zinc/02/02/81/574020281.db2.gz FCKWTNVYCNBHJC-VIFPVBQESA-N -1 3 195.222 0.231 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(C=O)nc1 104511390 574021404 /nfs/dbraw/zinc/02/14/04/574021404.db2.gz MAWBJZIVEFYLMX-VIFPVBQESA-N -1 3 194.190 0.153 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(N)cc1F 104515601 574021692 /nfs/dbraw/zinc/02/16/92/574021692.db2.gz VAAFBEWUNPGAAZ-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM CNc1ccc([C@](C)(N)C(=O)[O-])cc1 104514824 574021906 /nfs/dbraw/zinc/02/19/06/574021906.db2.gz IMEXIPKKZLVRMU-JTQLQIEISA-N -1 3 194.234 0.987 10 0 ACAEHM [O-]c1cncc([C@@H]2COCCN2)c1 104513097 574021965 /nfs/dbraw/zinc/02/19/65/574021965.db2.gz CLONVKLYRFUGHM-VIFPVBQESA-N -1 3 180.207 0.448 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccnc1F 104513990 574022092 /nfs/dbraw/zinc/02/20/92/574022092.db2.gz SNBAPJFSUMTECI-QMMMGPOBSA-N -1 3 184.170 0.479 10 0 ACAEHM C[C@H](F)[C@](N)(C(=O)[O-])C1CC1 258524291 574022287 /nfs/dbraw/zinc/02/22/87/574022287.db2.gz MRQBNUKQQLFRQI-MHTLYPKNSA-N -1 3 161.176 0.537 10 0 ACAEHM C[C@@H](F)[C@@](N)(C(=O)[O-])C1CC1 258524287 574022441 /nfs/dbraw/zinc/02/24/41/574022441.db2.gz MRQBNUKQQLFRQI-FBCQKBJTSA-N -1 3 161.176 0.537 10 0 ACAEHM C[C@@H](F)[C@](N)(C(=O)[O-])C1CC1 258524286 574022599 /nfs/dbraw/zinc/02/25/99/574022599.db2.gz MRQBNUKQQLFRQI-CLZZGJSISA-N -1 3 161.176 0.537 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc[nH]c1=O 104513997 574022776 /nfs/dbraw/zinc/02/27/76/574022776.db2.gz UFYVPORIEMBYDH-QMMMGPOBSA-N -1 3 182.179 0.046 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccnc(F)c1 104514839 574022907 /nfs/dbraw/zinc/02/29/07/574022907.db2.gz VPIZZGSHIPNABZ-QMMMGPOBSA-N -1 3 184.170 0.479 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(O)cn1 104518452 574025029 /nfs/dbraw/zinc/02/50/29/574025029.db2.gz ZKPJIVOKVNMZNO-QMMMGPOBSA-N -1 3 182.179 0.046 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cncc(F)c1 104521722 574025238 /nfs/dbraw/zinc/02/52/38/574025238.db2.gz PXCPMYUXUGWFKL-QMMMGPOBSA-N -1 3 184.170 0.479 10 0 ACAEHM CCN[C@@H](C(=O)[O-])c1cn(C)nc1C 128159354 574025371 /nfs/dbraw/zinc/02/53/71/574025371.db2.gz FBTFIZCTRDSHPT-MRVPVSSYSA-N -1 3 197.238 0.464 10 0 ACAEHM CN[C@H](C)c1nc(C(=O)[O-])c[nH]1 258467084 574028264 /nfs/dbraw/zinc/02/82/64/574028264.db2.gz HUJVDAYCPAWORM-SCSAIBSYSA-N -1 3 169.184 0.388 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](F)C1CCC1 258467101 574029650 /nfs/dbraw/zinc/02/96/50/574029650.db2.gz HUOPFOCBMQPIAS-NTSWFWBYSA-N -1 3 161.176 0.537 10 0 ACAEHM C[C@H](NCCF)C(=O)[O-] 87776261 574031825 /nfs/dbraw/zinc/03/18/25/574031825.db2.gz KAYLGQUSCMDKLC-BYPYZUCNSA-N -1 3 135.138 0.019 10 0 ACAEHM CCOc1ccc(C(N)=O)c([O-])c1 143789674 574032255 /nfs/dbraw/zinc/03/22/55/574032255.db2.gz JEEUXCDMPVHXAH-UHFFFAOYSA-N -1 3 181.191 0.890 10 0 ACAEHM COC(=O)c1nnc2cnc[n-]c1-2 259297120 574041835 /nfs/dbraw/zinc/04/18/35/574041835.db2.gz BLWHGZJLGADZTL-UHFFFAOYSA-N -1 3 178.151 0.140 10 0 ACAEHM COC(=O)c1nnc2c[n-]cnc1-2 259297120 574041838 /nfs/dbraw/zinc/04/18/38/574041838.db2.gz BLWHGZJLGADZTL-UHFFFAOYSA-N -1 3 178.151 0.140 10 0 ACAEHM COC(=O)c1n[n-]c2cncnc12 259297120 574041841 /nfs/dbraw/zinc/04/18/41/574041841.db2.gz BLWHGZJLGADZTL-UHFFFAOYSA-N -1 3 178.151 0.140 10 0 ACAEHM COC(=O)c1[n-]nc2cncnc12 259297120 574041844 /nfs/dbraw/zinc/04/18/44/574041844.db2.gz BLWHGZJLGADZTL-UHFFFAOYSA-N -1 3 178.151 0.140 10 0 ACAEHM [O-][C@@H](F)C(F)(F)CF 112967299 574043908 /nfs/dbraw/zinc/04/39/08/574043908.db2.gz AOWVOSYMBLPOKE-UWTATZPHSA-N -1 3 132.056 0.879 10 0 ACAEHM CC(C)(C(=O)[O-])N1CC=CC1 113215431 574047445 /nfs/dbraw/zinc/04/74/45/574047445.db2.gz LUMGPZIRQPGNOU-UHFFFAOYSA-N -1 3 155.197 0.721 10 0 ACAEHM C[C@@H](C(=O)[O-])N1CC=CC1 113215304 574047635 /nfs/dbraw/zinc/04/76/35/574047635.db2.gz IPUXPJKCMJZTCP-LURJTMIESA-N -1 3 141.170 0.331 10 0 ACAEHM CC(C)[C@@H](C(=O)[O-])N1CC=CC1 113215298 574047761 /nfs/dbraw/zinc/04/77/61/574047761.db2.gz AJAHRDHOQZEJEB-QMMMGPOBSA-N -1 3 169.224 0.967 10 0 ACAEHM CC[C@@H](C(=O)[O-])N1CC=CC1 113215338 574047839 /nfs/dbraw/zinc/04/78/39/574047839.db2.gz AZWIBNQMOHXAPJ-ZETCQYMHSA-N -1 3 155.197 0.721 10 0 ACAEHM C[C@H](C(=O)[O-])N1CC=CC1 113215308 574047914 /nfs/dbraw/zinc/04/79/14/574047914.db2.gz IPUXPJKCMJZTCP-ZCFIWIBFSA-N -1 3 141.170 0.331 10 0 ACAEHM CC(C)Oc1[n-]c(=NN)ncc1F 87878359 574047956 /nfs/dbraw/zinc/04/79/56/574047956.db2.gz BSJLWXFLKPCTNL-UHFFFAOYSA-N -1 3 186.190 0.689 10 0 ACAEHM CC(C)Oc1nc(=NN)[n-]cc1F 87878359 574047958 /nfs/dbraw/zinc/04/79/58/574047958.db2.gz BSJLWXFLKPCTNL-UHFFFAOYSA-N -1 3 186.190 0.689 10 0 ACAEHM CC(C)(C)Oc1cc[n-]c(=NN)n1 87877109 574048015 /nfs/dbraw/zinc/04/80/15/574048015.db2.gz RKNFGWGEBLJHSH-UHFFFAOYSA-N -1 3 182.227 0.940 10 0 ACAEHM CCOc1[n-]c(=NN)ncc1Cl 87877782 574048021 /nfs/dbraw/zinc/04/80/21/574048021.db2.gz QINKIZNOIHTVDD-UHFFFAOYSA-N -1 3 188.618 0.814 10 0 ACAEHM CCOc1nc(=NN)[n-]cc1Cl 87877782 574048023 /nfs/dbraw/zinc/04/80/23/574048023.db2.gz QINKIZNOIHTVDD-UHFFFAOYSA-N -1 3 188.618 0.814 10 0 ACAEHM O=C([O-])[C@H](C1CC1)N1CC=CC1 113215523 574048025 /nfs/dbraw/zinc/04/80/25/574048025.db2.gz MWXBCHIZZAAXIF-QMMMGPOBSA-N -1 3 167.208 0.721 10 0 ACAEHM NN=c1nccc(SC2COC2)[n-]1 87895260 574048059 /nfs/dbraw/zinc/04/80/59/574048059.db2.gz HDLGUYQRZZOEKL-UHFFFAOYSA-N -1 3 198.251 0.253 10 0 ACAEHM CC[C@H](C(=O)[O-])N1CC=CC1 113215341 574048097 /nfs/dbraw/zinc/04/80/97/574048097.db2.gz AZWIBNQMOHXAPJ-SSDOTTSWSA-N -1 3 155.197 0.721 10 0 ACAEHM C=CS(=O)(=O)[N-]c1cncnc1C 1198569548 761713790 /nfs/dbraw/zinc/71/37/90/761713790.db2.gz FKPHLGNWTILXLR-UHFFFAOYSA-N -1 3 199.235 0.670 10 0 ACAEHM Nc1ncccc1[N-]c1nnco1 1212389798 762371126 /nfs/dbraw/zinc/37/11/26/762371126.db2.gz YRRPFECJYYIYOJ-UHFFFAOYSA-N -1 3 177.167 0.790 10 0 ACAEHM COC(C)(C)[C@@H](C)NCc1nnn[n-]1 300800122 1422286298 /nfs/dbraw/zinc/28/62/98/1422286298.db2.gz AIPQNLSJBQPFTA-ZCFIWIBFSA-N -1 3 199.258 0.103 10 0 ACAEHM CCN1CCC=C(c2nnn[n-]2)C1 75439348 1423251612 /nfs/dbraw/zinc/25/16/12/1423251612.db2.gz SNFBCSUKLPMRNG-UHFFFAOYSA-N -1 3 179.227 0.309 10 0 ACAEHM C[C@H](N[C@H]1CCCOC1)c1nn[n-]n1 70014070 1423264544 /nfs/dbraw/zinc/26/45/44/1423264544.db2.gz WDBVKZFCWJEXQL-BQBZGAKWSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@H](N[C@H]1CCCOC1)c1nnn[n-]1 70014070 1423264547 /nfs/dbraw/zinc/26/45/47/1423264547.db2.gz WDBVKZFCWJEXQL-BQBZGAKWSA-N -1 3 197.242 0.029 10 0 ACAEHM CC[C@@H](COC)N[C@@H](C)c1nn[n-]n1 70624323 1423269956 /nfs/dbraw/zinc/26/99/56/1423269956.db2.gz DCKXLRYSPOPNHC-BQBZGAKWSA-N -1 3 199.258 0.275 10 0 ACAEHM CC[C@@H](COC)N[C@@H](C)c1nnn[n-]1 70624323 1423269957 /nfs/dbraw/zinc/26/99/57/1423269957.db2.gz DCKXLRYSPOPNHC-BQBZGAKWSA-N -1 3 199.258 0.275 10 0 ACAEHM CCOC[C@H](C)N[C@H](C)c1nn[n-]n1 95302905 1423265528 /nfs/dbraw/zinc/26/55/28/1423265528.db2.gz KTZXDOSPMBUXLC-NKWVEPMBSA-N -1 3 199.258 0.275 10 0 ACAEHM CCOC[C@H](C)N[C@H](C)c1nnn[n-]1 95302905 1423265532 /nfs/dbraw/zinc/26/55/32/1423265532.db2.gz KTZXDOSPMBUXLC-NKWVEPMBSA-N -1 3 199.258 0.275 10 0 ACAEHM CC[C@](C)(OC)[C@H](N)c1nn[n-]n1 320313577 1423332074 /nfs/dbraw/zinc/33/20/74/1423332074.db2.gz RHVQXXQKAKYGFU-VDTYLAMSSA-N -1 3 185.231 0.015 10 0 ACAEHM CC[C@](C)(OC)[C@H](N)c1nnn[n-]1 320313577 1423332085 /nfs/dbraw/zinc/33/20/85/1423332085.db2.gz RHVQXXQKAKYGFU-VDTYLAMSSA-N -1 3 185.231 0.015 10 0 ACAEHM CC[C@H](C)N(C)Cc1nn[n-]n1 95274801 1423335855 /nfs/dbraw/zinc/33/58/55/1423335855.db2.gz WBOCDLMGDXALEB-LURJTMIESA-N -1 3 169.232 0.430 10 0 ACAEHM CC[C@H](C)N(C)Cc1nnn[n-]1 95274801 1423335866 /nfs/dbraw/zinc/33/58/66/1423335866.db2.gz WBOCDLMGDXALEB-LURJTMIESA-N -1 3 169.232 0.430 10 0 ACAEHM CCCN(C)[C@H](C)c1nn[n-]n1 95289228 1423380969 /nfs/dbraw/zinc/38/09/69/1423380969.db2.gz HTNQIZVNKFLHCC-ZCFIWIBFSA-N -1 3 169.232 0.603 10 0 ACAEHM CCCN(C)[C@H](C)c1nnn[n-]1 95289228 1423380973 /nfs/dbraw/zinc/38/09/73/1423380973.db2.gz HTNQIZVNKFLHCC-ZCFIWIBFSA-N -1 3 169.232 0.603 10 0 ACAEHM CCOC[C@H](C)N[C@@H](C)c1nn[n-]n1 95302903 1423423078 /nfs/dbraw/zinc/42/30/78/1423423078.db2.gz KTZXDOSPMBUXLC-BQBZGAKWSA-N -1 3 199.258 0.275 10 0 ACAEHM CCOC[C@H](C)N[C@@H](C)c1nnn[n-]1 95302903 1423423084 /nfs/dbraw/zinc/42/30/84/1423423084.db2.gz KTZXDOSPMBUXLC-BQBZGAKWSA-N -1 3 199.258 0.275 10 0 ACAEHM C[C@@H]1C[C@H](NCc2nnn[n-]2)CS1 86935706 1423428356 /nfs/dbraw/zinc/42/83/56/1423428356.db2.gz LZCFWLDJXYMYTQ-RITPCOANSA-N -1 3 199.283 0.183 10 0 ACAEHM CN[C@@H](c1nn[n-]n1)c1cccs1 84455258 1423451549 /nfs/dbraw/zinc/45/15/49/1423451549.db2.gz OIFPDJRDUZPJMJ-ZCFIWIBFSA-N -1 3 195.251 0.570 10 0 ACAEHM CN[C@@H](c1nnn[n-]1)c1cccs1 84455258 1423451552 /nfs/dbraw/zinc/45/15/52/1423451552.db2.gz OIFPDJRDUZPJMJ-ZCFIWIBFSA-N -1 3 195.251 0.570 10 0 ACAEHM C[C@H]1C[C@H](NCc2nnn[n-]2)CS1 86935707 1423467563 /nfs/dbraw/zinc/46/75/63/1423467563.db2.gz LZCFWLDJXYMYTQ-WDSKDSINSA-N -1 3 199.283 0.183 10 0 ACAEHM N[C@H](c1ccc(F)cc1)c1nn[n-]n1 19729446 1423511489 /nfs/dbraw/zinc/51/14/89/1423511489.db2.gz HDXDTAPUUWXEFG-SSDOTTSWSA-N -1 3 193.185 0.387 10 0 ACAEHM N[C@H](c1ccc(F)cc1)c1nnn[n-]1 19729446 1423511494 /nfs/dbraw/zinc/51/14/94/1423511494.db2.gz HDXDTAPUUWXEFG-SSDOTTSWSA-N -1 3 193.185 0.387 10 0 ACAEHM CCC[C@H](C)N(C)Cc1nn[n-]n1 95288197 1423513913 /nfs/dbraw/zinc/51/39/13/1423513913.db2.gz GZTYUUOAOBFPLP-ZETCQYMHSA-N -1 3 183.259 0.820 10 0 ACAEHM CCC[C@H](C)N(C)Cc1nnn[n-]1 95288197 1423513920 /nfs/dbraw/zinc/51/39/20/1423513920.db2.gz GZTYUUOAOBFPLP-ZETCQYMHSA-N -1 3 183.259 0.820 10 0 ACAEHM CO[C@H](C)COc1cc(=O)[n-]c(C)n1 1226510757 764362150 /nfs/dbraw/zinc/36/21/50/764362150.db2.gz PLKUCNSPKVKLDX-ZCFIWIBFSA-N -1 3 198.222 0.904 10 0 ACAEHM C[C@@H](c1nn[n-]n1)N(C)CC1CC1 95137646 1423556516 /nfs/dbraw/zinc/55/65/16/1423556516.db2.gz FRRLXJKQWRVIBL-LURJTMIESA-N -1 3 181.243 0.603 10 0 ACAEHM C[C@@H](c1nnn[n-]1)N(C)CC1CC1 95137646 1423556519 /nfs/dbraw/zinc/55/65/19/1423556519.db2.gz FRRLXJKQWRVIBL-LURJTMIESA-N -1 3 181.243 0.603 10 0 ACAEHM CO[C@H](C)COc1cc(=O)[n-]cn1 1226945177 764397707 /nfs/dbraw/zinc/39/77/07/764397707.db2.gz QGJLXDLVWXXHGG-ZCFIWIBFSA-N -1 3 184.195 0.596 10 0 ACAEHM CCN1CCC[C@@H]1c1nn[n-]n1 95280195 1423607831 /nfs/dbraw/zinc/60/78/31/1423607831.db2.gz JUBDRUZHWSYRSL-ZCFIWIBFSA-N -1 3 167.216 0.357 10 0 ACAEHM CCN1CCC[C@@H]1c1nnn[n-]1 95280195 1423607833 /nfs/dbraw/zinc/60/78/33/1423607833.db2.gz JUBDRUZHWSYRSL-ZCFIWIBFSA-N -1 3 167.216 0.357 10 0 ACAEHM C[C@H](NC[C@H]1CCCO1)c1nn[n-]n1 95139662 1423651201 /nfs/dbraw/zinc/65/12/01/1423651201.db2.gz VVIUUWJNNWGZRO-NKWVEPMBSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@H](NC[C@H]1CCCO1)c1nnn[n-]1 95139662 1423651206 /nfs/dbraw/zinc/65/12/06/1423651206.db2.gz VVIUUWJNNWGZRO-NKWVEPMBSA-N -1 3 197.242 0.029 10 0 ACAEHM Cc1cc([C@H](N)c2nn[n-]n2)cs1 306311784 1423679052 /nfs/dbraw/zinc/67/90/52/1423679052.db2.gz RUFKFGYODWMZSG-LURJTMIESA-N -1 3 195.251 0.618 10 0 ACAEHM C[C@H]1C[C@@H](NCc2nnn[n-]2)CS1 86935709 1423684104 /nfs/dbraw/zinc/68/41/04/1423684104.db2.gz LZCFWLDJXYMYTQ-NTSWFWBYSA-N -1 3 199.283 0.183 10 0 ACAEHM C[C@@H]1C[C@@H](NCc2nnn[n-]2)CS1 86935708 1423693496 /nfs/dbraw/zinc/69/34/96/1423693496.db2.gz LZCFWLDJXYMYTQ-PHDIDXHHSA-N -1 3 199.283 0.183 10 0 ACAEHM COC1([C@H](N)c2nn[n-]n2)CCCC1 306244750 1423740965 /nfs/dbraw/zinc/74/09/65/1423740965.db2.gz PQHQHILOPCGXEM-ZCFIWIBFSA-N -1 3 197.242 0.159 10 0 ACAEHM COC1([C@H](N)c2nnn[n-]2)CCCC1 306244750 1423740968 /nfs/dbraw/zinc/74/09/68/1423740968.db2.gz PQHQHILOPCGXEM-ZCFIWIBFSA-N -1 3 197.242 0.159 10 0 ACAEHM CN[C@@H](c1ccccc1)c1nn[n-]n1 84451297 1423754874 /nfs/dbraw/zinc/75/48/74/1423754874.db2.gz MVPCXISPSLWCJU-QMMMGPOBSA-N -1 3 189.222 0.509 10 0 ACAEHM CN[C@@H](c1ccccc1)c1nnn[n-]1 84451297 1423754875 /nfs/dbraw/zinc/75/48/75/1423754875.db2.gz MVPCXISPSLWCJU-QMMMGPOBSA-N -1 3 189.222 0.509 10 0 ACAEHM CC[C@@](C)(OC)[C@@H](N)c1nn[n-]n1 320313574 1423785127 /nfs/dbraw/zinc/78/51/27/1423785127.db2.gz RHVQXXQKAKYGFU-CAHLUQPWSA-N -1 3 185.231 0.015 10 0 ACAEHM CC[C@@](C)(OC)[C@@H](N)c1nnn[n-]1 320313574 1423785131 /nfs/dbraw/zinc/78/51/31/1423785131.db2.gz RHVQXXQKAKYGFU-CAHLUQPWSA-N -1 3 185.231 0.015 10 0 ACAEHM C[C@@H](NC[C@H]1CCCO1)c1nn[n-]n1 95139664 1423793786 /nfs/dbraw/zinc/79/37/86/1423793786.db2.gz VVIUUWJNNWGZRO-RNFRBKRXSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@@H](NC[C@H]1CCCO1)c1nnn[n-]1 95139664 1423793791 /nfs/dbraw/zinc/79/37/91/1423793791.db2.gz VVIUUWJNNWGZRO-RNFRBKRXSA-N -1 3 197.242 0.029 10 0 ACAEHM Cc1ccc([C@H](N)c2nn[n-]n2)cc1 19729442 1423826267 /nfs/dbraw/zinc/82/62/67/1423826267.db2.gz IEQNUVLGBDEXEN-QMMMGPOBSA-N -1 3 189.222 0.556 10 0 ACAEHM Cc1ccc([C@H](N)c2nnn[n-]2)cc1 19729442 1423826273 /nfs/dbraw/zinc/82/62/73/1423826273.db2.gz IEQNUVLGBDEXEN-QMMMGPOBSA-N -1 3 189.222 0.556 10 0 ACAEHM CC(C)N(C)[C@H](C)c1nn[n-]n1 95137161 1423842735 /nfs/dbraw/zinc/84/27/35/1423842735.db2.gz GQMCIJRWVAPMQN-ZCFIWIBFSA-N -1 3 169.232 0.601 10 0 ACAEHM CC(C)N(C)[C@H](C)c1nnn[n-]1 95137161 1423842739 /nfs/dbraw/zinc/84/27/39/1423842739.db2.gz GQMCIJRWVAPMQN-ZCFIWIBFSA-N -1 3 169.232 0.601 10 0 ACAEHM Cc1cc([C@@H](N)c2nn[n-]n2)cs1 306311786 1423904590 /nfs/dbraw/zinc/90/45/90/1423904590.db2.gz RUFKFGYODWMZSG-ZCFIWIBFSA-N -1 3 195.251 0.618 10 0 ACAEHM CC(C)N(C)[C@@H](C)c1nn[n-]n1 95137158 1423937900 /nfs/dbraw/zinc/93/79/00/1423937900.db2.gz GQMCIJRWVAPMQN-LURJTMIESA-N -1 3 169.232 0.601 10 0 ACAEHM CC(C)N(C)[C@@H](C)c1nnn[n-]1 95137158 1423937902 /nfs/dbraw/zinc/93/79/02/1423937902.db2.gz GQMCIJRWVAPMQN-LURJTMIESA-N -1 3 169.232 0.601 10 0 ACAEHM COC1([C@@H](N)c2nn[n-]n2)CCCC1 306244749 1423945347 /nfs/dbraw/zinc/94/53/47/1423945347.db2.gz PQHQHILOPCGXEM-LURJTMIESA-N -1 3 197.242 0.159 10 0 ACAEHM COC1([C@@H](N)c2nnn[n-]2)CCCC1 306244749 1423945353 /nfs/dbraw/zinc/94/53/53/1423945353.db2.gz PQHQHILOPCGXEM-LURJTMIESA-N -1 3 197.242 0.159 10 0 ACAEHM C[C@@H](N[C@@H]1CCCOC1)c1nn[n-]n1 70014063 1424015822 /nfs/dbraw/zinc/01/58/22/1424015822.db2.gz WDBVKZFCWJEXQL-RNFRBKRXSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@@H](N[C@@H]1CCCOC1)c1nnn[n-]1 70014063 1424015825 /nfs/dbraw/zinc/01/58/25/1424015825.db2.gz WDBVKZFCWJEXQL-RNFRBKRXSA-N -1 3 197.242 0.029 10 0 ACAEHM Cc1ccccc1[C@@H](N)c1nn[n-]n1 19729437 1424047281 /nfs/dbraw/zinc/04/72/81/1424047281.db2.gz CLRZLHZHOFMQHN-MRVPVSSYSA-N -1 3 189.222 0.556 10 0 ACAEHM Cc1ccccc1[C@@H](N)c1nnn[n-]1 19729437 1424047289 /nfs/dbraw/zinc/04/72/89/1424047289.db2.gz CLRZLHZHOFMQHN-MRVPVSSYSA-N -1 3 189.222 0.556 10 0 ACAEHM CCCN(C)[C@@H](C)c1nn[n-]n1 95289227 1424064213 /nfs/dbraw/zinc/06/42/13/1424064213.db2.gz HTNQIZVNKFLHCC-LURJTMIESA-N -1 3 169.232 0.603 10 0 ACAEHM CCCN(C)[C@@H](C)c1nnn[n-]1 95289227 1424064216 /nfs/dbraw/zinc/06/42/16/1424064216.db2.gz HTNQIZVNKFLHCC-LURJTMIESA-N -1 3 169.232 0.603 10 0 ACAEHM C[C@H](c1nn[n-]n1)N(C)CC1CC1 95137648 1424220589 /nfs/dbraw/zinc/22/05/89/1424220589.db2.gz FRRLXJKQWRVIBL-ZCFIWIBFSA-N -1 3 181.243 0.603 10 0 ACAEHM C[C@H](c1nnn[n-]1)N(C)CC1CC1 95137648 1424220590 /nfs/dbraw/zinc/22/05/90/1424220590.db2.gz FRRLXJKQWRVIBL-ZCFIWIBFSA-N -1 3 181.243 0.603 10 0 ACAEHM C[C@@H](NC[C@@H]1CCCO1)c1nn[n-]n1 95139661 1424315038 /nfs/dbraw/zinc/31/50/38/1424315038.db2.gz VVIUUWJNNWGZRO-RQJHMYQMSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@@H](NC[C@@H]1CCCO1)c1nnn[n-]1 95139661 1424315045 /nfs/dbraw/zinc/31/50/45/1424315045.db2.gz VVIUUWJNNWGZRO-RQJHMYQMSA-N -1 3 197.242 0.029 10 0 ACAEHM CC[C@H](COC)N[C@H](C)c1nn[n-]n1 70624326 1424346066 /nfs/dbraw/zinc/34/60/66/1424346066.db2.gz DCKXLRYSPOPNHC-RNFRBKRXSA-N -1 3 199.258 0.275 10 0 ACAEHM CC[C@H](COC)N[C@H](C)c1nnn[n-]1 70624326 1424346075 /nfs/dbraw/zinc/34/60/75/1424346075.db2.gz DCKXLRYSPOPNHC-RNFRBKRXSA-N -1 3 199.258 0.275 10 0 ACAEHM CO[C@@H]1CC[C@H]1N[C@H](C)c1nn[n-]n1 724150072 1424357159 /nfs/dbraw/zinc/35/71/59/1424357159.db2.gz VAPDOGVNPYPHLE-FSDSQADBSA-N -1 3 197.242 0.028 10 0 ACAEHM CO[C@@H]1CC[C@H]1N[C@H](C)c1nnn[n-]1 724150072 1424357168 /nfs/dbraw/zinc/35/71/68/1424357168.db2.gz VAPDOGVNPYPHLE-FSDSQADBSA-N -1 3 197.242 0.028 10 0 ACAEHM CCN1CCC[C@H]1c1nn[n-]n1 95280196 1424372996 /nfs/dbraw/zinc/37/29/96/1424372996.db2.gz JUBDRUZHWSYRSL-LURJTMIESA-N -1 3 167.216 0.357 10 0 ACAEHM CCN1CCC[C@H]1c1nnn[n-]1 95280196 1424373004 /nfs/dbraw/zinc/37/30/04/1424373004.db2.gz JUBDRUZHWSYRSL-LURJTMIESA-N -1 3 167.216 0.357 10 0 ACAEHM CN[C@H](c1ccccc1)c1nn[n-]n1 84451299 1424395018 /nfs/dbraw/zinc/39/50/18/1424395018.db2.gz MVPCXISPSLWCJU-MRVPVSSYSA-N -1 3 189.222 0.509 10 0 ACAEHM CN[C@H](c1ccccc1)c1nnn[n-]1 84451299 1424395027 /nfs/dbraw/zinc/39/50/27/1424395027.db2.gz MVPCXISPSLWCJU-MRVPVSSYSA-N -1 3 189.222 0.509 10 0 ACAEHM C[C@H](NC[C@@H]1CCCO1)c1nn[n-]n1 95139660 1424406012 /nfs/dbraw/zinc/40/60/12/1424406012.db2.gz VVIUUWJNNWGZRO-BQBZGAKWSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@H](NC[C@@H]1CCCO1)c1nnn[n-]1 95139660 1424406015 /nfs/dbraw/zinc/40/60/15/1424406015.db2.gz VVIUUWJNNWGZRO-BQBZGAKWSA-N -1 3 197.242 0.029 10 0 ACAEHM Cc1ccc([C@@H](N)c2nn[n-]n2)cc1 19729441 1424446165 /nfs/dbraw/zinc/44/61/65/1424446165.db2.gz IEQNUVLGBDEXEN-MRVPVSSYSA-N -1 3 189.222 0.556 10 0 ACAEHM Cc1ccc([C@@H](N)c2nnn[n-]2)cc1 19729441 1424446167 /nfs/dbraw/zinc/44/61/67/1424446167.db2.gz IEQNUVLGBDEXEN-MRVPVSSYSA-N -1 3 189.222 0.556 10 0 ACAEHM CC[C@H](COC)N[C@@H](C)c1nn[n-]n1 70624324 1424456370 /nfs/dbraw/zinc/45/63/70/1424456370.db2.gz DCKXLRYSPOPNHC-NKWVEPMBSA-N -1 3 199.258 0.275 10 0 ACAEHM CC[C@H](COC)N[C@@H](C)c1nnn[n-]1 70624324 1424456374 /nfs/dbraw/zinc/45/63/74/1424456374.db2.gz DCKXLRYSPOPNHC-NKWVEPMBSA-N -1 3 199.258 0.275 10 0 ACAEHM C[C@@H](N[C@H]1CCCOC1)c1nn[n-]n1 70014074 1424466689 /nfs/dbraw/zinc/46/66/89/1424466689.db2.gz WDBVKZFCWJEXQL-RQJHMYQMSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@@H](N[C@H]1CCCOC1)c1nnn[n-]1 70014074 1424466692 /nfs/dbraw/zinc/46/66/92/1424466692.db2.gz WDBVKZFCWJEXQL-RQJHMYQMSA-N -1 3 197.242 0.029 10 0 ACAEHM CCOC[C@@H](C)N[C@@H](C)c1nnn[n-]1 95302902 1424507099 /nfs/dbraw/zinc/50/70/99/1424507099.db2.gz KTZXDOSPMBUXLC-RQJHMYQMSA-N -1 3 199.258 0.275 10 0 ACAEHM CC[C@@H](COC)N[C@H](C)c1nn[n-]n1 70624325 1424501911 /nfs/dbraw/zinc/50/19/11/1424501911.db2.gz DCKXLRYSPOPNHC-RQJHMYQMSA-N -1 3 199.258 0.275 10 0 ACAEHM CC[C@@H](COC)N[C@H](C)c1nnn[n-]1 70624325 1424501914 /nfs/dbraw/zinc/50/19/14/1424501914.db2.gz DCKXLRYSPOPNHC-RQJHMYQMSA-N -1 3 199.258 0.275 10 0 ACAEHM CC(C)CN(Cc1nn[n-]n1)C1CC1 95206973 1424503872 /nfs/dbraw/zinc/50/38/72/1424503872.db2.gz SKFXRVGHBZWSCI-UHFFFAOYSA-N -1 3 195.270 0.820 10 0 ACAEHM CC(C)CN(Cc1nnn[n-]1)C1CC1 95206973 1424503876 /nfs/dbraw/zinc/50/38/76/1424503876.db2.gz SKFXRVGHBZWSCI-UHFFFAOYSA-N -1 3 195.270 0.820 10 0 ACAEHM CC[C@](C)(OC)[C@@H](N)c1nn[n-]n1 320313575 1424503941 /nfs/dbraw/zinc/50/39/41/1424503941.db2.gz RHVQXXQKAKYGFU-FSPLSTOPSA-N -1 3 185.231 0.015 10 0 ACAEHM CC[C@](C)(OC)[C@@H](N)c1nnn[n-]1 320313575 1424503948 /nfs/dbraw/zinc/50/39/48/1424503948.db2.gz RHVQXXQKAKYGFU-FSPLSTOPSA-N -1 3 185.231 0.015 10 0 ACAEHM Cc1ccccc1[C@H](N)c1nn[n-]n1 19729438 1424505740 /nfs/dbraw/zinc/50/57/40/1424505740.db2.gz CLRZLHZHOFMQHN-QMMMGPOBSA-N -1 3 189.222 0.556 10 0 ACAEHM Cc1ccccc1[C@H](N)c1nnn[n-]1 19729438 1424505743 /nfs/dbraw/zinc/50/57/43/1424505743.db2.gz CLRZLHZHOFMQHN-QMMMGPOBSA-N -1 3 189.222 0.556 10 0 ACAEHM CCOC[C@@H](C)N[C@@H](C)c1nn[n-]n1 95302902 1424507097 /nfs/dbraw/zinc/50/70/97/1424507097.db2.gz KTZXDOSPMBUXLC-RQJHMYQMSA-N -1 3 199.258 0.275 10 0 ACAEHM CCOC[C@@H](C)N[C@H](C)c1nn[n-]n1 95302904 1424510390 /nfs/dbraw/zinc/51/03/90/1424510390.db2.gz KTZXDOSPMBUXLC-RNFRBKRXSA-N -1 3 199.258 0.275 10 0 ACAEHM CCOC[C@@H](C)N[C@H](C)c1nnn[n-]1 95302904 1424510394 /nfs/dbraw/zinc/51/03/94/1424510394.db2.gz KTZXDOSPMBUXLC-RNFRBKRXSA-N -1 3 199.258 0.275 10 0 ACAEHM N[C@@H](c1ccc(F)cc1)c1nn[n-]n1 19729445 1424611445 /nfs/dbraw/zinc/61/14/45/1424611445.db2.gz HDXDTAPUUWXEFG-ZETCQYMHSA-N -1 3 193.185 0.387 10 0 ACAEHM N[C@@H](c1ccc(F)cc1)c1nnn[n-]1 19729445 1424611449 /nfs/dbraw/zinc/61/14/49/1424611449.db2.gz HDXDTAPUUWXEFG-ZETCQYMHSA-N -1 3 193.185 0.387 10 0 ACAEHM C[C@H](N[C@@H]1CCCOC1)c1nn[n-]n1 70014056 1424613526 /nfs/dbraw/zinc/61/35/26/1424613526.db2.gz WDBVKZFCWJEXQL-NKWVEPMBSA-N -1 3 197.242 0.029 10 0 ACAEHM C[C@H](N[C@@H]1CCCOC1)c1nnn[n-]1 70014056 1424613530 /nfs/dbraw/zinc/61/35/30/1424613530.db2.gz WDBVKZFCWJEXQL-NKWVEPMBSA-N -1 3 197.242 0.029 10 0 ACAEHM CC[C@](C)(CNCc1nnn[n-]1)OC 319439982 1424625894 /nfs/dbraw/zinc/62/58/94/1424625894.db2.gz LICKSOWUAXTXEL-MRVPVSSYSA-N -1 3 199.258 0.104 10 0 ACAEHM CC[C@@H](C)N(C)Cc1nn[n-]n1 95274800 1424661925 /nfs/dbraw/zinc/66/19/25/1424661925.db2.gz WBOCDLMGDXALEB-ZCFIWIBFSA-N -1 3 169.232 0.430 10 0 ACAEHM CC[C@@H](C)N(C)Cc1nnn[n-]1 95274800 1424661927 /nfs/dbraw/zinc/66/19/27/1424661927.db2.gz WBOCDLMGDXALEB-ZCFIWIBFSA-N -1 3 169.232 0.430 10 0 ACAEHM CN[C@H](c1nn[n-]n1)c1cccs1 84455257 1424698744 /nfs/dbraw/zinc/69/87/44/1424698744.db2.gz OIFPDJRDUZPJMJ-LURJTMIESA-N -1 3 195.251 0.570 10 0 ACAEHM CN[C@H](c1nnn[n-]1)c1cccs1 84455257 1424698757 /nfs/dbraw/zinc/69/87/57/1424698757.db2.gz OIFPDJRDUZPJMJ-LURJTMIESA-N -1 3 195.251 0.570 10 0 ACAEHM CC[C@@](C)(OC)[C@H](N)c1nn[n-]n1 320313576 1424713955 /nfs/dbraw/zinc/71/39/55/1424713955.db2.gz RHVQXXQKAKYGFU-IYSWYEEDSA-N -1 3 185.231 0.015 10 0 ACAEHM CC[C@@](C)(OC)[C@H](N)c1nnn[n-]1 320313576 1424713961 /nfs/dbraw/zinc/71/39/61/1424713961.db2.gz RHVQXXQKAKYGFU-IYSWYEEDSA-N -1 3 185.231 0.015 10 0 ACAEHM COC(C)(C)[C@H](C)NCc1nnn[n-]1 300800120 1424715696 /nfs/dbraw/zinc/71/56/96/1424715696.db2.gz AIPQNLSJBQPFTA-LURJTMIESA-N -1 3 199.258 0.103 10 0 ACAEHM CC[C@@](C)(CNCc1nnn[n-]1)OC 319439985 1424839927 /nfs/dbraw/zinc/83/99/27/1424839927.db2.gz LICKSOWUAXTXEL-QMMMGPOBSA-N -1 3 199.258 0.104 10 0 ACAEHM CCC[C@@H](C)N(C)Cc1nn[n-]n1 95288196 1424858368 /nfs/dbraw/zinc/85/83/68/1424858368.db2.gz GZTYUUOAOBFPLP-SSDOTTSWSA-N -1 3 183.259 0.820 10 0 ACAEHM CCC[C@@H](C)N(C)Cc1nnn[n-]1 95288196 1424858386 /nfs/dbraw/zinc/85/83/86/1424858386.db2.gz GZTYUUOAOBFPLP-SSDOTTSWSA-N -1 3 183.259 0.820 10 0 ACAEHM CC(C)CN(C)[C@H](C)c1nn[n-]n1 685969838 1425078274 /nfs/dbraw/zinc/07/82/74/1425078274.db2.gz ULRIDXZNKIDGMG-SSDOTTSWSA-N -1 3 183.259 0.849 10 0 ACAEHM CC(C)CN(C)[C@H](C)c1nnn[n-]1 685969838 1425078284 /nfs/dbraw/zinc/07/82/84/1425078284.db2.gz ULRIDXZNKIDGMG-SSDOTTSWSA-N -1 3 183.259 0.849 10 0 ACAEHM N[C@H](c1nn[n-]n1)C1CC=CS1 725593966 1425502105 /nfs/dbraw/zinc/50/21/05/1425502105.db2.gz XRXDDRQYJFMOBU-YFKPBYRVSA-N -1 3 182.232 0.382 10 0 ACAEHM C[C@H](N[C@@H]1CCO[C@@H]1C)c1nn[n-]n1 134390069 1425520957 /nfs/dbraw/zinc/52/09/57/1425520957.db2.gz ZCVWRNKXSAKOCS-RRKCRQDMSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@H](N[C@@H]1CCO[C@@H]1C)c1nnn[n-]1 134390069 1425520965 /nfs/dbraw/zinc/52/09/65/1425520965.db2.gz ZCVWRNKXSAKOCS-RRKCRQDMSA-N -1 3 197.242 0.028 10 0 ACAEHM NC(=O)Cc1ccc(F)cc1[O-] 1250081191 766901129 /nfs/dbraw/zinc/90/11/29/766901129.db2.gz UZZOHLKUFWBRKF-UHFFFAOYSA-N -1 3 169.155 0.559 10 0 ACAEHM CCN1CCCC[C@H]1c1nn[n-]n1 95172623 1426499660 /nfs/dbraw/zinc/49/96/60/1426499660.db2.gz UQEQJIOYLGQIKE-ZETCQYMHSA-N -1 3 181.243 0.747 10 0 ACAEHM CCN1CCCC[C@H]1c1nnn[n-]1 95172623 1426499665 /nfs/dbraw/zinc/49/96/65/1426499665.db2.gz UQEQJIOYLGQIKE-ZETCQYMHSA-N -1 3 181.243 0.747 10 0 ACAEHM CO[C@@H]1CC[C@@H]1N[C@H](C)c1nn[n-]n1 724150071 1426586822 /nfs/dbraw/zinc/58/68/22/1426586822.db2.gz VAPDOGVNPYPHLE-DSYKOEDSSA-N -1 3 197.242 0.028 10 0 ACAEHM CO[C@@H]1CC[C@@H]1N[C@H](C)c1nnn[n-]1 724150071 1426586828 /nfs/dbraw/zinc/58/68/28/1426586828.db2.gz VAPDOGVNPYPHLE-DSYKOEDSSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@H](N[C@H]1CO[C@H](C)C1)c1nn[n-]n1 401926660 1427068231 /nfs/dbraw/zinc/06/82/31/1427068231.db2.gz SAHNTFBUHNSINH-DSYKOEDSSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@H](N[C@H]1CO[C@H](C)C1)c1nnn[n-]1 401926660 1427068235 /nfs/dbraw/zinc/06/82/35/1427068235.db2.gz SAHNTFBUHNSINH-DSYKOEDSSA-N -1 3 197.242 0.028 10 0 ACAEHM CO[C@H](C)[C@@H](C)N[C@H](C)c1nn[n-]n1 252964296 1427093049 /nfs/dbraw/zinc/09/30/49/1427093049.db2.gz WNKQDYKXLWSPIN-FSDSQADBSA-N -1 3 199.258 0.274 10 0 ACAEHM CO[C@H](C)[C@@H](C)N[C@H](C)c1nnn[n-]1 252964296 1427093055 /nfs/dbraw/zinc/09/30/55/1427093055.db2.gz WNKQDYKXLWSPIN-FSDSQADBSA-N -1 3 199.258 0.274 10 0 ACAEHM CCN1CCCC[C@@H]1c1nn[n-]n1 95172621 1427341635 /nfs/dbraw/zinc/34/16/35/1427341635.db2.gz UQEQJIOYLGQIKE-SSDOTTSWSA-N -1 3 181.243 0.747 10 0 ACAEHM CCN1CCCC[C@@H]1c1nnn[n-]1 95172621 1427341641 /nfs/dbraw/zinc/34/16/41/1427341641.db2.gz UQEQJIOYLGQIKE-SSDOTTSWSA-N -1 3 181.243 0.747 10 0 ACAEHM C[C@H](N[C@@H]1CO[C@H](C)C1)c1nn[n-]n1 401926664 1427542101 /nfs/dbraw/zinc/54/21/01/1427542101.db2.gz SAHNTFBUHNSINH-VQVTYTSYSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@H](N[C@@H]1CO[C@H](C)C1)c1nnn[n-]1 401926664 1427542105 /nfs/dbraw/zinc/54/21/05/1427542105.db2.gz SAHNTFBUHNSINH-VQVTYTSYSA-N -1 3 197.242 0.028 10 0 ACAEHM C/C=C/C[C@@H](C)[C@@H](O)[C@H](N)C(=O)[O-] 1532439 560181828 /nfs/dbraw/zinc/18/18/28/560181828.db2.gz RPALEGQGCGCFCX-FIWMUJSFSA-N -1 3 187.239 0.362 10 0 in-vitro ACAEHM CCCCOC[C@H](N)C(=O)[O-] 1708457 560184210 /nfs/dbraw/zinc/18/42/10/560184210.db2.gz BVQOXKZMEATPAE-LURJTMIESA-N -1 3 161.201 0.215 10 0 in-vitro ACAEHM O=C1c2c([O-])cccc2[C@H](O)C[C@@H]1O 4098463 560195694 /nfs/dbraw/zinc/19/56/94/560195694.db2.gz FHAMKLIXDLEUPK-SFYZADRCSA-N -1 3 194.186 0.373 10 0 in-vitro ACAEHM O=C1c2c([O-])cccc2[C@H](O)C[C@H]1O 4098462 560195699 /nfs/dbraw/zinc/19/56/99/560195699.db2.gz FHAMKLIXDLEUPK-HTQZYQBOSA-N -1 3 194.186 0.373 10 0 in-vitro ACAEHM O=C1c2c([O-])cccc2[C@@H](O)C[C@H]1O 4098461 560195712 /nfs/dbraw/zinc/19/57/12/560195712.db2.gz FHAMKLIXDLEUPK-JGVFFNPUSA-N -1 3 194.186 0.373 10 0 in-vitro ACAEHM CCCCOC([O-])=NC(N)=O 13311216 560214180 /nfs/dbraw/zinc/21/41/80/560214180.db2.gz RNXRXBFLIGLDTC-UHFFFAOYSA-N -1 3 160.173 0.591 10 0 biogenic,in-vitro ACAEHM CCCCOC(=O)N=C(N)[O-] 13311216 560214182 /nfs/dbraw/zinc/21/41/82/560214182.db2.gz RNXRXBFLIGLDTC-UHFFFAOYSA-N -1 3 160.173 0.591 10 0 biogenic,in-vitro ACAEHM CCCCOC(=O)[N-]C(N)=O 13311216 560214184 /nfs/dbraw/zinc/21/41/84/560214184.db2.gz RNXRXBFLIGLDTC-UHFFFAOYSA-N -1 3 160.173 0.591 10 0 biogenic,in-vitro ACAEHM C[C@H]1Oc2cccc([O-])c2C(=O)[C@@H]1O 13459753 560216854 /nfs/dbraw/zinc/21/68/54/560216854.db2.gz COBAEYCUCRUGRP-MLUIRONXSA-N -1 3 194.186 0.717 10 0 biogenic,in-vitro ACAEHM CNC(=O)c1c([O-])cccc1OC 95712073 1169130162 /nfs/dbraw/zinc/13/01/62/1169130162.db2.gz MYRXPRCEYHVWTF-UHFFFAOYSA-N -1 3 181.191 0.760 10 0 ACAEHM CO[N-]C(=O)CN(C)C(C)C 307728503 673922057 /nfs/dbraw/zinc/92/20/57/673922057.db2.gz HRDCFDQIEHPSHB-UHFFFAOYSA-N -1 3 160.217 0.004 10 0 ACAEHM CO[N-]C(=O)C1(CCF)CC1 307730656 673922639 /nfs/dbraw/zinc/92/26/39/673922639.db2.gz KYPGMCFQDIFWJE-UHFFFAOYSA-N -1 3 161.176 0.804 10 0 ACAEHM CCc1cc(=O)n(CCN(C)C)[n-]1 116397294 1169156249 /nfs/dbraw/zinc/15/62/49/1169156249.db2.gz SCMSFGVEIQHZQR-UHFFFAOYSA-N -1 3 183.255 0.713 10 0 ACAEHM CN(C)C(=O)c1cc(O)c([O-])c(O)c1 118080637 1169160325 /nfs/dbraw/zinc/16/03/25/1169160325.db2.gz PEZILKXYKIOXHC-UHFFFAOYSA-N -1 3 197.190 0.505 10 0 ACAEHM Cc1noc([N-]Cc2nccn2C)n1 133985992 1169188889 /nfs/dbraw/zinc/18/88/89/1169188889.db2.gz HEAMRYNXMXKEQJ-UHFFFAOYSA-N -1 3 193.210 0.724 10 0 ACAEHM CCCC[N-]S(=O)(=O)C(F)F 147754406 1169239998 /nfs/dbraw/zinc/23/99/98/1169239998.db2.gz XVXFWZUDAWTCTN-UHFFFAOYSA-N -1 3 187.211 0.929 10 0 ACAEHM CO[N-]C(=O)C[C@H]1CC(C)(C)CO1 717004411 674035638 /nfs/dbraw/zinc/03/56/38/674035638.db2.gz QONOHVUNGDAMRX-ZETCQYMHSA-N -1 3 187.239 0.869 10 0 ACAEHM CO[N-]C(=O)C[C@@H]1CC(C)(C)CO1 717004410 674036021 /nfs/dbraw/zinc/03/60/21/674036021.db2.gz QONOHVUNGDAMRX-SSDOTTSWSA-N -1 3 187.239 0.869 10 0 ACAEHM C[C@H](NC1CC1)c1nnn[n-]1 84426736 1430068247 /nfs/dbraw/zinc/06/82/47/1430068247.db2.gz ZVVYWGSAQAZDQZ-BYPYZUCNSA-N -1 3 153.189 0.013 10 0 ACAEHM C=CCNc1cc[n-]c(=O)c1[N+](=O)[O-] 165732441 1169275382 /nfs/dbraw/zinc/27/53/82/1169275382.db2.gz VQTBQTJIGGMRCJ-UHFFFAOYSA-N -1 3 195.178 0.881 10 0 ACAEHM CO[C@@H]1CC[C@@H]1N[C@@H](C)c1nn[n-]n1 724150073 1430089742 /nfs/dbraw/zinc/08/97/42/1430089742.db2.gz VAPDOGVNPYPHLE-LYFYHCNISA-N -1 3 197.242 0.028 10 0 ACAEHM CO[C@@H]1CC[C@@H]1N[C@@H](C)c1nnn[n-]1 724150073 1430089748 /nfs/dbraw/zinc/08/97/48/1430089748.db2.gz VAPDOGVNPYPHLE-LYFYHCNISA-N -1 3 197.242 0.028 10 0 ACAEHM CCOC[C@H](C)Oc1cc(=O)[n-]cn1 233791805 1169411628 /nfs/dbraw/zinc/41/16/28/1169411628.db2.gz HZWNCZFWLIYHFY-ZETCQYMHSA-N -1 3 198.222 0.574 10 0 ACAEHM CCOC[C@@H](C)Oc1cc(=O)[n-]cn1 233767483 1169411889 /nfs/dbraw/zinc/41/18/89/1169411889.db2.gz HZWNCZFWLIYHFY-SSDOTTSWSA-N -1 3 198.222 0.574 10 0 ACAEHM O=C([N-]c1ccnnc1)c1ncon1 238621458 1169422198 /nfs/dbraw/zinc/42/21/98/1169422198.db2.gz NRXTXZSGPMTLAA-UHFFFAOYSA-N -1 3 191.150 0.112 10 0 ACAEHM CC1CC([N-]S(=O)(=O)C(F)F)C1 306924091 1169493567 /nfs/dbraw/zinc/49/35/67/1169493567.db2.gz IDQQLBCYWRZOFS-UHFFFAOYSA-N -1 3 199.222 0.927 10 0 ACAEHM CC(C)(C)O[N-]C(=O)[C@@H]1[C@H]2COC[C@H]21 306947359 1169494751 /nfs/dbraw/zinc/49/47/51/1169494751.db2.gz PHHTXJZWLXTGOP-JIGDXULJSA-N -1 3 199.250 0.725 10 0 ACAEHM CO[N-]C(=O)C[C@@H]1CCCC[C@H]1O 306967479 1169495109 /nfs/dbraw/zinc/49/51/09/1169495109.db2.gz MZMZPFXJSIIRHO-JGVFFNPUSA-N -1 3 187.239 0.605 10 0 ACAEHM C[C@@H]1C[C@H]1[N-]S(=O)(=O)C(F)F 307436356 1169521873 /nfs/dbraw/zinc/52/18/73/1169521873.db2.gz LEUJGDCOERKJGM-QWWZWVQMSA-N -1 3 185.195 0.537 10 0 ACAEHM O=S(=O)([N-]CC1CC1)C(F)F 307609473 1169530519 /nfs/dbraw/zinc/53/05/19/1169530519.db2.gz HPHYOKIISGBJDD-UHFFFAOYSA-N -1 3 185.195 0.538 10 0 ACAEHM CCO[N-]C(=O)CC1COC1 307727715 1169538248 /nfs/dbraw/zinc/53/82/48/1169538248.db2.gz FXGVTCFOCNEUAN-UHFFFAOYSA-N -1 3 159.185 0.091 10 0 ACAEHM CO[N-]C(=O)C1(CC(C)=O)CCC1 308485984 1169550218 /nfs/dbraw/zinc/55/02/18/1169550218.db2.gz PDVGNNBOBHSCPG-UHFFFAOYSA-N -1 3 185.223 0.813 10 0 ACAEHM C[C@H](NCc1n[nH]c(=O)[n-]1)C1(C)CC1 392398547 1169641987 /nfs/dbraw/zinc/64/19/87/1169641987.db2.gz PDAKJSFBZURLIE-LURJTMIESA-N -1 3 196.254 0.789 10 0 ACAEHM C[C@@H](NCc1n[nH]c(=O)[n-]1)C1(C)CC1 392398548 1169642036 /nfs/dbraw/zinc/64/20/36/1169642036.db2.gz PDAKJSFBZURLIE-ZCFIWIBFSA-N -1 3 196.254 0.789 10 0 ACAEHM Cc1conc1C[N-]C(=O)C(F)F 708343158 1169720478 /nfs/dbraw/zinc/72/04/78/1169720478.db2.gz OIYKWDVCIZTXHT-UHFFFAOYSA-N -1 3 190.149 0.864 10 0 ACAEHM O=S(=O)([N-]C1CCC1)C(F)F 712345073 1169731320 /nfs/dbraw/zinc/73/13/20/1169731320.db2.gz XEBKGBORJWUZIF-UHFFFAOYSA-N -1 3 185.195 0.681 10 0 ACAEHM O=c1cc(OC2CC2)nc[n-]1 713201822 1169733550 /nfs/dbraw/zinc/73/35/50/1169733550.db2.gz XXRPHNMGBMNREB-UHFFFAOYSA-N -1 3 152.153 0.723 10 0 ACAEHM O=C(N[C@H]1C[C@@H]1C1CC1)c1cn[n-]n1 717054528 1169742973 /nfs/dbraw/zinc/74/29/73/1169742973.db2.gz VNCVLOAQGJLLLT-RQJHMYQMSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@@H]1C[C@@H]1C1CC1)c1cn[n-]n1 717054526 1169743383 /nfs/dbraw/zinc/74/33/83/1169743383.db2.gz VNCVLOAQGJLLLT-RNFRBKRXSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@H]1C[C@H]1C1CC1)c1cn[n-]n1 717054523 1169743970 /nfs/dbraw/zinc/74/39/70/1169743970.db2.gz VNCVLOAQGJLLLT-BQBZGAKWSA-N -1 3 192.222 0.333 10 0 ACAEHM N#C[N-]C(=O)[C@@H](N)CC1CCC1 1220226668 1169824197 /nfs/dbraw/zinc/82/41/97/1169824197.db2.gz VNSNEYBNWIFQCB-ZETCQYMHSA-N -1 3 167.212 0.101 10 0 ACAEHM CCC(=O)CSc1nc(=O)[nH][n-]1 204484415 566278865 /nfs/dbraw/zinc/27/88/65/566278865.db2.gz DGWSQDNHVZUBMT-UHFFFAOYSA-N -1 3 187.224 0.169 10 0 ACAEHM CCn1nc(C(=O)[O-])c2c1CNCC2 257826235 566289923 /nfs/dbraw/zinc/28/99/23/566289923.db2.gz HMMHCYRYMZDYIX-UHFFFAOYSA-N -1 3 195.222 0.247 10 0 ACAEHM C[C@H]1N[C@H](CC(=O)[O-])CS1 675078997 566311746 /nfs/dbraw/zinc/31/17/46/566311746.db2.gz OYKJRXOTBJMGEM-CRCLSJGQSA-N -1 3 161.226 0.512 10 0 ACAEHM C[C@H]1N[C@@H](CC(=O)[O-])CS1 675079006 566312626 /nfs/dbraw/zinc/31/26/26/566312626.db2.gz OYKJRXOTBJMGEM-WHFBIAKZSA-N -1 3 161.226 0.512 10 0 ACAEHM C[C@@H]1N[C@H](CC(=O)[O-])CS1 675078999 566313001 /nfs/dbraw/zinc/31/30/01/566313001.db2.gz OYKJRXOTBJMGEM-RFZPGFLSSA-N -1 3 161.226 0.512 10 0 ACAEHM C[C@@H]1N[C@@H](CC(=O)[O-])CS1 675079002 566313402 /nfs/dbraw/zinc/31/34/02/566313402.db2.gz OYKJRXOTBJMGEM-UHNVWZDZSA-N -1 3 161.226 0.512 10 0 ACAEHM CO[C@H](C)CC(=O)[N-]OC(C)C 1261288309 1170112608 /nfs/dbraw/zinc/11/26/08/1170112608.db2.gz CNRUGJNNWVFVDT-SSDOTTSWSA-N -1 3 175.228 0.868 10 0 ACAEHM CO[C@@H](C)CC(=O)[N-]OC(C)C 1261288310 1170113416 /nfs/dbraw/zinc/11/34/16/1170113416.db2.gz CNRUGJNNWVFVDT-ZETCQYMHSA-N -1 3 175.228 0.868 10 0 ACAEHM CO[N-]C(=O)Cc1cc(F)ccc1O 1290649237 1170170670 /nfs/dbraw/zinc/17/06/70/1170170670.db2.gz PURBSGXZPCVZNP-UHFFFAOYSA-N -1 3 199.181 0.751 10 0 ACAEHM CCC(=O)NCCc1c(C)[n-][nH]c1=O 1292967968 1170171404 /nfs/dbraw/zinc/17/14/04/1170171404.db2.gz IAFXXOWPRZZCTJ-ZETCQYMHSA-N -1 3 197.238 0.025 10 0 ACAEHM CCC(=O)NCCc1c(C)[n-][nH]c1=O 1292967967 1170171784 /nfs/dbraw/zinc/17/17/84/1170171784.db2.gz IAFXXOWPRZZCTJ-SSDOTTSWSA-N -1 3 197.238 0.025 10 0 ACAEHM O=C(Cc1ccccc1)[N-]OCCO 1321748113 1170213028 /nfs/dbraw/zinc/21/30/28/1170213028.db2.gz FSNWPRZOTWNWRL-UHFFFAOYSA-N -1 3 195.218 0.269 10 0 ACAEHM CC[C@H](O)CC(=O)[N-]OCC1CC1 1324465453 1170222698 /nfs/dbraw/zinc/22/26/98/1170222698.db2.gz FAPZDYOTMCQSNX-QMMMGPOBSA-N -1 3 187.239 0.605 10 0 ACAEHM CC[C@@H](O)CC(=O)[N-]OCC1CC1 1324465402 1170224188 /nfs/dbraw/zinc/22/41/88/1170224188.db2.gz FAPZDYOTMCQSNX-MRVPVSSYSA-N -1 3 187.239 0.605 10 0 ACAEHM O=C([O-])COCCN1CC=CCC1 1327322379 1170250441 /nfs/dbraw/zinc/25/04/41/1170250441.db2.gz BRRWOKZLIYODJE-UHFFFAOYSA-N -1 3 185.223 0.350 10 0 ACAEHM CO[C@@H](CNCc1ccoc1)C(=O)[O-] 1334840539 1170346310 /nfs/dbraw/zinc/34/63/10/1170346310.db2.gz BVRPWCKVVZZTNE-QMMMGPOBSA-N -1 3 199.206 0.469 10 0 ACAEHM CCN(C)Cc1cn(C)nc1C(=O)[O-] 1339118814 1170416684 /nfs/dbraw/zinc/41/66/84/1170416684.db2.gz SOFSUGQGSWYXQD-UHFFFAOYSA-N -1 3 197.238 0.570 10 0 ACAEHM Cc1nc[nH]c1CC(=O)[N-]OC(C)C 1450267213 1170570126 /nfs/dbraw/zinc/57/01/26/1170570126.db2.gz AAFQOKJECKRILV-UHFFFAOYSA-N -1 3 197.238 0.717 10 0 ACAEHM Cc1[nH]cnc1CC(=O)[N-]OC(C)C 1450267213 1170570132 /nfs/dbraw/zinc/57/01/32/1170570132.db2.gz AAFQOKJECKRILV-UHFFFAOYSA-N -1 3 197.238 0.717 10 0 ACAEHM CCC(C)=CC(=O)Nc1nnn[n-]1 1465376778 1170588318 /nfs/dbraw/zinc/58/83/18/1170588318.db2.gz UALQJWCZYUOBOC-SNAWJCMRSA-N -1 3 181.199 0.495 10 0 ACAEHM CCC(C)=CC(=O)Nc1nn[n-]n1 1465376778 1170588320 /nfs/dbraw/zinc/58/83/20/1170588320.db2.gz UALQJWCZYUOBOC-SNAWJCMRSA-N -1 3 181.199 0.495 10 0 ACAEHM CC/C(C)=C/C(=O)Nc1nn[n-]n1 1465376778 1170588323 /nfs/dbraw/zinc/58/83/23/1170588323.db2.gz UALQJWCZYUOBOC-SNAWJCMRSA-N -1 3 181.199 0.495 10 0 ACAEHM CCC(C)=CC(=O)Nc1nnn[n-]1 1465376777 1170589078 /nfs/dbraw/zinc/58/90/78/1170589078.db2.gz UALQJWCZYUOBOC-PLNGDYQASA-N -1 3 181.199 0.495 10 0 ACAEHM CCC(C)=CC(=O)Nc1nn[n-]n1 1465376777 1170589082 /nfs/dbraw/zinc/58/90/82/1170589082.db2.gz UALQJWCZYUOBOC-PLNGDYQASA-N -1 3 181.199 0.495 10 0 ACAEHM CC/C(C)=C\C(=O)Nc1nn[n-]n1 1465376777 1170589085 /nfs/dbraw/zinc/58/90/85/1170589085.db2.gz UALQJWCZYUOBOC-PLNGDYQASA-N -1 3 181.199 0.495 10 0 ACAEHM CO[N-]C(=O)CCF 1540735186 1170646345 /nfs/dbraw/zinc/64/63/45/1170646345.db2.gz KZZLAPBMHOJLSX-UHFFFAOYSA-N -1 3 121.111 0.024 10 0 ACAEHM CO[N-]C(=O)C[C@H](C)c1cnn(C)c1 1540734936 1170646890 /nfs/dbraw/zinc/64/68/90/1170646890.db2.gz BUYRKICKQADJAV-ZETCQYMHSA-N -1 3 197.238 0.591 10 0 ACAEHM CO[N-]C(=O)C[C@@H](C)c1cnn(C)c1 1540734935 1170647336 /nfs/dbraw/zinc/64/73/36/1170647336.db2.gz BUYRKICKQADJAV-SSDOTTSWSA-N -1 3 197.238 0.591 10 0 ACAEHM CCO[N-]C(=O)CCF 1540646870 1170647743 /nfs/dbraw/zinc/64/77/43/1170647743.db2.gz ARNPAVNSYJXVRC-UHFFFAOYSA-N -1 3 135.138 0.414 10 0 ACAEHM CC1=C(C(=O)[N-]OCC(N)=O)CCC1 1546261407 1170651412 /nfs/dbraw/zinc/65/14/12/1170651412.db2.gz DOMIMIAWPFFCDE-UHFFFAOYSA-N -1 3 198.222 0.020 10 0 ACAEHM CN(Cc1n[nH]c(=O)[n-]1)CC1CCC1 1560200970 1170659408 /nfs/dbraw/zinc/65/94/08/1170659408.db2.gz UJJNVIKGGYHQAY-UHFFFAOYSA-N -1 3 196.254 0.742 10 0 ACAEHM CO[N-]C(=O)Cc1ccnc(F)c1 1588187441 1170767777 /nfs/dbraw/zinc/76/77/77/1170767777.db2.gz QAVIRALFDAGDSS-UHFFFAOYSA-N -1 3 184.170 0.441 10 0 ACAEHM CO[N-]C(=O)Cc1ccc(C=O)cc1 1625151218 1170833116 /nfs/dbraw/zinc/83/31/16/1170833116.db2.gz DEYNAQAVLZJJKV-UHFFFAOYSA-N -1 3 193.202 0.719 10 0 ACAEHM CO[N-]C(=O)CCc1cc(C)n[nH]1 1625151380 1170837516 /nfs/dbraw/zinc/83/75/16/1170837516.db2.gz KTLIFAWOYXLQFO-UHFFFAOYSA-N -1 3 183.211 0.328 10 0 ACAEHM CC(C)O[N-]C(=O)CCCCCO 1628583396 1170842571 /nfs/dbraw/zinc/84/25/71/1170842571.db2.gz YQWGXXFMLLFMJK-UHFFFAOYSA-N -1 3 189.255 0.995 10 0 ACAEHM CC(=O)CCC(=O)[N-]OC1CCC1 1635809503 1170851203 /nfs/dbraw/zinc/85/12/03/1170851203.db2.gz BZBKQWIMSJWHIO-UHFFFAOYSA-N -1 3 185.223 0.956 10 0 ACAEHM O=C(c1cc(=O)[n-]cn1)N1CC=CC1 1638544175 1170852859 /nfs/dbraw/zinc/85/28/59/1170852859.db2.gz PELLEQVZKHGDAL-UHFFFAOYSA-N -1 3 191.190 0.194 10 0 ACAEHM CCCO[N-]C(=O)CCCCCO 1643651676 1170871875 /nfs/dbraw/zinc/87/18/75/1170871875.db2.gz QWPHVWAMUBOQJD-UHFFFAOYSA-N -1 3 189.255 0.997 10 0 ACAEHM CN(C[C@H]1CC[C@H](C(=O)[O-])O1)C1CC1 51395245 571672733 /nfs/dbraw/zinc/67/27/33/571672733.db2.gz KJUGLGLXUGTTMY-RKDXNWHRSA-N -1 3 199.250 0.713 10 0 ACAEHM Nc1cc(C=O)c2c(c1[O-])OCCO2 213821068 571673606 /nfs/dbraw/zinc/67/36/06/571673606.db2.gz OACKAFDFPJGTGP-UHFFFAOYSA-N -1 3 195.174 0.558 10 0 ACAEHM N[C@H](C(=O)[O-])c1n[nH]c2c1CCCC2 213838825 571674926 /nfs/dbraw/zinc/67/49/26/571674926.db2.gz UXDLMWLQBIPTFT-ZETCQYMHSA-N -1 3 195.222 0.373 10 0 ACAEHM N[C@@H](C(=O)[O-])c1n[nH]c2c1CCCC2 213838885 571675375 /nfs/dbraw/zinc/67/53/75/571675375.db2.gz UXDLMWLQBIPTFT-SSDOTTSWSA-N -1 3 195.222 0.373 10 0 ACAEHM CCN(C[C@@H](C)C(=O)[O-])C1COC1 687715178 571676219 /nfs/dbraw/zinc/67/62/19/571676219.db2.gz AWOVZWKKQVYPBV-SSDOTTSWSA-N -1 3 187.239 0.428 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1[nH]nc2c1CCC2 213839172 571676228 /nfs/dbraw/zinc/67/62/28/571676228.db2.gz HEOZLJMEVUHAJQ-LURJTMIESA-N -1 3 195.222 0.373 10 0 ACAEHM N[C@H](CC(=O)[O-])c1[nH]nc2c1CCC2 213839117 571676405 /nfs/dbraw/zinc/67/64/05/571676405.db2.gz HEOZLJMEVUHAJQ-ZCFIWIBFSA-N -1 3 195.222 0.373 10 0 ACAEHM CC(C)COC(=O)c1nc(N)n[n-]1 70602567 571679221 /nfs/dbraw/zinc/67/92/21/571679221.db2.gz KNEVRJADIOCYLY-UHFFFAOYSA-N -1 3 184.199 0.200 10 0 ACAEHM COC[C@@H](C)N(C)C/C=C/C(=O)[O-] 51859748 571676974 /nfs/dbraw/zinc/67/69/74/571676974.db2.gz RXMAKUSVGYCMMX-WTSVBCDHSA-N -1 3 187.239 0.594 10 0 ACAEHM CCN(C[C@H](C)C(=O)[O-])C1COC1 687715179 571677182 /nfs/dbraw/zinc/67/71/82/571677182.db2.gz AWOVZWKKQVYPBV-ZETCQYMHSA-N -1 3 187.239 0.428 10 0 ACAEHM O=C([O-])/C=C/CN(CCO)C1CC1 51859825 571677852 /nfs/dbraw/zinc/67/78/52/571677852.db2.gz ACIAAOUSULTZJG-OWOJBTEDSA-N -1 3 185.223 0.084 10 0 ACAEHM COC[C@H](C)N(C)C/C=C/C(=O)[O-] 51859746 571678078 /nfs/dbraw/zinc/67/80/78/571678078.db2.gz RXMAKUSVGYCMMX-ZJELKQJVSA-N -1 3 187.239 0.594 10 0 ACAEHM CC(C)[C@@H](C(=O)[O-])C1CN(C)C1 213868073 571678296 /nfs/dbraw/zinc/67/82/96/571678296.db2.gz SVEPUHIXEIRKOC-MRVPVSSYSA-N -1 3 171.240 0.905 10 0 ACAEHM CCC[C@](C)(NC1COC1)C(=O)[O-] 687715115 571678317 /nfs/dbraw/zinc/67/83/17/571678317.db2.gz LXNHITKJQRQRTE-VIFPVBQESA-N -1 3 187.239 0.618 10 0 ACAEHM CC(C)[C@H](C(=O)[O-])C1CN(C)C1 213868012 571678603 /nfs/dbraw/zinc/67/86/03/571678603.db2.gz SVEPUHIXEIRKOC-QMMMGPOBSA-N -1 3 171.240 0.905 10 0 ACAEHM CC[C@@H](C)OC(=O)c1nnc(N)[n-]1 70602549 571678912 /nfs/dbraw/zinc/67/89/12/571678912.db2.gz UCCOYXGHYJRYAM-SCSAIBSYSA-N -1 3 184.199 0.342 10 0 ACAEHM CC[C@@H](C)OC(=O)c1n[n-]c(N)n1 70602549 571678916 /nfs/dbraw/zinc/67/89/16/571678916.db2.gz UCCOYXGHYJRYAM-SCSAIBSYSA-N -1 3 184.199 0.342 10 0 ACAEHM CC[C@@H](C)OC(=O)c1nc(N)n[n-]1 70602549 571678918 /nfs/dbraw/zinc/67/89/18/571678918.db2.gz UCCOYXGHYJRYAM-SCSAIBSYSA-N -1 3 184.199 0.342 10 0 ACAEHM CCC[C@@](C)(NC1COC1)C(=O)[O-] 687715114 571679138 /nfs/dbraw/zinc/67/91/38/571679138.db2.gz LXNHITKJQRQRTE-SECBINFHSA-N -1 3 187.239 0.618 10 0 ACAEHM CC(C)COC(=O)c1nnc(N)[n-]1 70602567 571679213 /nfs/dbraw/zinc/67/92/13/571679213.db2.gz KNEVRJADIOCYLY-UHFFFAOYSA-N -1 3 184.199 0.200 10 0 ACAEHM CC(C)COC(=O)c1n[n-]c(N)n1 70602567 571679218 /nfs/dbraw/zinc/67/92/18/571679218.db2.gz KNEVRJADIOCYLY-UHFFFAOYSA-N -1 3 184.199 0.200 10 0 ACAEHM CC[C@H](C)OC(=O)c1nnc(N)[n-]1 70602550 571679287 /nfs/dbraw/zinc/67/92/87/571679287.db2.gz UCCOYXGHYJRYAM-BYPYZUCNSA-N -1 3 184.199 0.342 10 0 ACAEHM CC[C@H](C)OC(=O)c1n[n-]c(N)n1 70602550 571679288 /nfs/dbraw/zinc/67/92/88/571679288.db2.gz UCCOYXGHYJRYAM-BYPYZUCNSA-N -1 3 184.199 0.342 10 0 ACAEHM CC[C@H](C)OC(=O)c1nc(N)n[n-]1 70602550 571679289 /nfs/dbraw/zinc/67/92/89/571679289.db2.gz UCCOYXGHYJRYAM-BYPYZUCNSA-N -1 3 184.199 0.342 10 0 ACAEHM CNCc1ncc(C(C)(C)C)c(=O)[n-]1 213876421 571681354 /nfs/dbraw/zinc/68/13/54/571681354.db2.gz NUHJLWGRESBRFQ-UHFFFAOYSA-N -1 3 195.266 0.787 10 0 ACAEHM [NH3+]C[C@@H](CC(=O)[O-])c1ccncc1[O-] 213919080 571680166 /nfs/dbraw/zinc/68/01/66/571680166.db2.gz XEDQXQPZUXZUON-ZCFIWIBFSA-N -1 3 196.206 0.304 10 0 ACAEHM [NH3+]C[C@H](CC(=O)[O-])c1ccncc1[O-] 213919019 571681037 /nfs/dbraw/zinc/68/10/37/571681037.db2.gz XEDQXQPZUXZUON-LURJTMIESA-N -1 3 196.206 0.304 10 0 ACAEHM CNCc1ncc(CC(C)C)c(=O)[n-]1 213876329 571681262 /nfs/dbraw/zinc/68/12/62/571681262.db2.gz WCICSNLGLWSHEH-UHFFFAOYSA-N -1 3 195.266 0.688 10 0 ACAEHM COCc1cnccc1[C@H](N)C(=O)[O-] 213919489 571683135 /nfs/dbraw/zinc/68/31/35/571683135.db2.gz PKJSVOMEPZCZTC-QMMMGPOBSA-N -1 3 196.206 0.312 10 0 ACAEHM COCc1cnccc1[C@@H](N)C(=O)[O-] 213919537 571683918 /nfs/dbraw/zinc/68/39/18/571683918.db2.gz PKJSVOMEPZCZTC-MRVPVSSYSA-N -1 3 196.206 0.312 10 0 ACAEHM CC(C)C[C@@H](NCO)C(=O)[O-] 213918094 571688649 /nfs/dbraw/zinc/68/86/49/571688649.db2.gz RCBKINCFGZXYCL-ZCFIWIBFSA-N -1 3 161.201 0.025 10 0 ACAEHM COC[C@@H](C)N1CC(C(=O)[O-])C1 70569626 571697176 /nfs/dbraw/zinc/69/71/76/571697176.db2.gz NBDHKLABQZDLFN-ZCFIWIBFSA-N -1 3 173.212 0.038 10 0 ACAEHM CCCN1CCN(C)[C@@H](C(=O)[O-])C1 250029897 571697331 /nfs/dbraw/zinc/69/73/31/571697331.db2.gz RZULVFYYTDZQKM-MRVPVSSYSA-N -1 3 186.255 0.097 10 0 ACAEHM COC[C@H](C)N1CC(C(=O)[O-])C1 70569625 571699253 /nfs/dbraw/zinc/69/92/53/571699253.db2.gz NBDHKLABQZDLFN-LURJTMIESA-N -1 3 173.212 0.038 10 0 ACAEHM C[C@H](Oc1ccccc1)[C@H](N)C(=O)[O-] 168255459 571699304 /nfs/dbraw/zinc/69/93/04/571699304.db2.gz UYJIDGCMMLRNQL-CBAPKCEASA-N -1 3 195.218 0.866 10 0 ACAEHM CC(C)OCCN1CC(C(=O)[O-])C1 70569796 571699876 /nfs/dbraw/zinc/69/98/76/571699876.db2.gz IESVJHLNLGCAQR-UHFFFAOYSA-N -1 3 187.239 0.428 10 0 ACAEHM NC(=O)COc1cccc(C=O)c1[O-] 214008434 571700709 /nfs/dbraw/zinc/70/07/09/571700709.db2.gz VJZFUEXJRPMUBC-UHFFFAOYSA-N -1 3 195.174 0.069 10 0 ACAEHM COc1c(C=O)cc(N)c([O-])c1OC 213998908 571700930 /nfs/dbraw/zinc/70/09/30/571700930.db2.gz HZKCTIJQVQJSEN-UHFFFAOYSA-N -1 3 197.190 0.804 10 0 ACAEHM O=C([O-])C1(NC/C=C\Cl)CC1 214011414 571701236 /nfs/dbraw/zinc/70/12/36/571701236.db2.gz QLTYFNSACSBHNI-RJRFIUFISA-N -1 3 175.615 0.946 10 0 ACAEHM Cc1c([C@H](N)CCC(=O)[O-])ncn1C 214023484 571703078 /nfs/dbraw/zinc/70/30/78/571703078.db2.gz SNUAWJJGKYLJNW-SSDOTTSWSA-N -1 3 197.238 0.593 10 0 ACAEHM Cc1ncc([C@H](N)C(=O)[O-])n1C(C)C 214024046 571704394 /nfs/dbraw/zinc/70/43/94/571704394.db2.gz BIDYXDADNGLLTF-QMMMGPOBSA-N -1 3 197.238 0.857 10 0 ACAEHM CCN(CC)c1nc(CN)cc(=O)[n-]1 70628593 571705632 /nfs/dbraw/zinc/70/56/32/571705632.db2.gz HSKWRNWIXMUKPW-UHFFFAOYSA-N -1 3 196.254 0.075 10 0 ACAEHM CCNCc1cc(=O)[n-]c(COC)n1 70628660 571708298 /nfs/dbraw/zinc/70/82/98/571708298.db2.gz UHUGAXFGXZWUIQ-UHFFFAOYSA-N -1 3 197.238 0.026 10 0 ACAEHM C[C@@H](O)CNCc1occc1C(=O)[O-] 235249491 571708425 /nfs/dbraw/zinc/70/84/25/571708425.db2.gz PYUCOHLNALYRGK-ZCFIWIBFSA-N -1 3 199.206 0.448 10 0 ACAEHM C[C@@H](CCC(=O)[O-])NCc1cc[nH]n1 70633425 571709607 /nfs/dbraw/zinc/70/96/07/571709607.db2.gz GARJBLQVZOGEGL-ZETCQYMHSA-N -1 3 197.238 0.753 10 0 ACAEHM C[C@@H](CCC(=O)[O-])NCc1nc[nH]n1 70633379 571710019 /nfs/dbraw/zinc/71/00/19/571710019.db2.gz MKBXERRBYHUTLR-LURJTMIESA-N -1 3 198.226 0.148 10 0 ACAEHM O=C([O-])CN1C[C@@H]2C[C@H](C1)S2 214060231 571710275 /nfs/dbraw/zinc/71/02/75/571710275.db2.gz WXRCWYCJRZAUAR-OLQVQODUSA-N -1 3 173.237 0.261 10 0 ACAEHM C[C@H](CCC(=O)[O-])NCc1cc[nH]n1 70633426 571710912 /nfs/dbraw/zinc/71/09/12/571710912.db2.gz GARJBLQVZOGEGL-SSDOTTSWSA-N -1 3 197.238 0.753 10 0 ACAEHM C[C@H](CCC(=O)[O-])NCc1nc[nH]n1 70633380 571711595 /nfs/dbraw/zinc/71/15/95/571711595.db2.gz MKBXERRBYHUTLR-ZCFIWIBFSA-N -1 3 198.226 0.148 10 0 ACAEHM CC(C)NCc1c(C(=O)[O-])cnn1C 124324552 571712071 /nfs/dbraw/zinc/71/20/71/571712071.db2.gz QIUHNGCMYQBUEH-UHFFFAOYSA-N -1 3 197.238 0.616 10 0 ACAEHM Cc1cc(S(N)(=O)=O)ccc1[O-] 83137695 571713973 /nfs/dbraw/zinc/71/39/73/571713973.db2.gz VIHOWVWWGHBTIE-UHFFFAOYSA-N -1 3 187.220 0.348 10 0 ACAEHM Cn1ncc(C(=O)[O-])c1CNC1CC1 124324088 571714049 /nfs/dbraw/zinc/71/40/49/571714049.db2.gz ATCVAXVGOYLYOC-UHFFFAOYSA-N -1 3 195.222 0.370 10 0 ACAEHM N[C@@H](C(=O)[O-])c1c[nH]nc1Cl 214117829 571718063 /nfs/dbraw/zinc/71/80/63/571718063.db2.gz HLEQFQOAALDROI-GSVOUGTGSA-N -1 3 175.575 0.148 10 0 ACAEHM C[C@@H](CCC(=O)[O-])NCc1ncc[nH]1 70646396 571720778 /nfs/dbraw/zinc/72/07/78/571720778.db2.gz CWOMYRODZRLPGT-ZETCQYMHSA-N -1 3 197.238 0.753 10 0 ACAEHM CC(C)OCc1cc(=O)[n-]c(N)n1 116675182 571720982 /nfs/dbraw/zinc/72/09/82/571720982.db2.gz CFTFFWJXOMBBAH-UHFFFAOYSA-N -1 3 183.211 0.277 10 0 ACAEHM CC(C)CC[C@H](N)c1nnn[n-]1 394026485 571721512 /nfs/dbraw/zinc/72/15/12/571721512.db2.gz GXZWILAVUKONIN-LURJTMIESA-N -1 3 169.232 0.636 10 0 ACAEHM C[C@H](CCC(=O)[O-])NCc1ncc[nH]1 70646397 571721670 /nfs/dbraw/zinc/72/16/70/571721670.db2.gz CWOMYRODZRLPGT-SSDOTTSWSA-N -1 3 197.238 0.753 10 0 ACAEHM Nc1[nH]c(=O)[n-]c2cccc(=O)c1-2 116695657 571723250 /nfs/dbraw/zinc/72/32/50/571723250.db2.gz QVMRWFSUGKDJLF-UHFFFAOYSA-N -1 3 177.163 0.211 10 0 ACAEHM CCO[C@@H](C)c1nc(CN)cc(=O)[n-]1 70649561 571723261 /nfs/dbraw/zinc/72/32/61/571723261.db2.gz DBNJOKKPTOVHGB-LURJTMIESA-N -1 3 197.238 0.326 10 0 ACAEHM CCO[C@H](C)c1nc(CN)cc(=O)[n-]1 70649562 571723579 /nfs/dbraw/zinc/72/35/79/571723579.db2.gz DBNJOKKPTOVHGB-ZCFIWIBFSA-N -1 3 197.238 0.326 10 0 ACAEHM Nc1[nH]c(=O)[n-]c2cc(=O)ccc1-2 116694408 571723663 /nfs/dbraw/zinc/72/36/63/571723663.db2.gz LBKYMTNMVVVXRT-UHFFFAOYSA-N -1 3 177.163 0.211 10 0 ACAEHM Cc1ccc2c(N)[n-]c(=O)nc2c1 116694966 571723887 /nfs/dbraw/zinc/72/38/87/571723887.db2.gz ANURLZXKELSMJH-UHFFFAOYSA-N -1 3 175.191 0.814 10 0 ACAEHM CN1CCC(CS(=O)(=O)[O-])CC1 140213594 571726603 /nfs/dbraw/zinc/72/66/03/571726603.db2.gz QXCIXGFRQVOMIP-UHFFFAOYSA-N -1 3 193.268 0.216 10 0 ACAEHM NC1(c2cc(C(=O)[O-])cnn2)CC1 214198478 571731519 /nfs/dbraw/zinc/73/15/19/571731519.db2.gz KPWRTQNBWCONMZ-UHFFFAOYSA-N -1 3 179.179 0.123 10 0 ACAEHM O=c1[n-]cnc2c1NCCC2 24626057 571735069 /nfs/dbraw/zinc/73/50/69/571735069.db2.gz IIRZTWCPUWGHQV-UHFFFAOYSA-N -1 3 151.169 0.128 10 0 ACAEHM Cc1[nH]c2c(c1CC(=O)[O-])CNC2 214234133 571735650 /nfs/dbraw/zinc/73/56/50/571735650.db2.gz LNMSKPJLQWGMKI-UHFFFAOYSA-N -1 3 180.207 0.553 10 0 ACAEHM O=C([O-])Cc1cc2c([nH]1)CNCC2 214234364 571736690 /nfs/dbraw/zinc/73/66/90/571736690.db2.gz OPYIRMIOYHTPPG-UHFFFAOYSA-N -1 3 180.207 0.288 10 0 ACAEHM O=C([O-])Cc1cc2c([nH]1)CCNC2 214234442 571737285 /nfs/dbraw/zinc/73/72/85/571737285.db2.gz NRJYIWYCQFCNNC-UHFFFAOYSA-N -1 3 180.207 0.288 10 0 ACAEHM C=Cn1nccc1[C@@H](N)CC(=O)[O-] 214260237 571738593 /nfs/dbraw/zinc/73/85/93/571738593.db2.gz PUYIFQIIUHKHOV-LURJTMIESA-N -1 3 181.195 0.458 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnn(C2CC2)c1 214260668 571739441 /nfs/dbraw/zinc/73/94/41/571739441.db2.gz UPUFBGPRKKWSDQ-SSDOTTSWSA-N -1 3 181.195 0.302 10 0 ACAEHM C=Cn1nccc1[C@H](N)CC(=O)[O-] 214260175 571739817 /nfs/dbraw/zinc/73/98/17/571739817.db2.gz PUYIFQIIUHKHOV-ZCFIWIBFSA-N -1 3 181.195 0.458 10 0 ACAEHM Cc1cc(C(=O)CN)c(O)cc1[O-] 214259230 571739971 /nfs/dbraw/zinc/73/99/71/571739971.db2.gz HFSGRAQXLUHQNG-UHFFFAOYSA-N -1 3 181.191 0.548 10 0 ACAEHM N[C@H](C(=O)[O-])c1cnn(C2CC2)c1 214260611 571740173 /nfs/dbraw/zinc/74/01/73/571740173.db2.gz UPUFBGPRKKWSDQ-ZETCQYMHSA-N -1 3 181.195 0.302 10 0 ACAEHM Cc1cccnc1CNCC(=O)[O-] 70908859 571740267 /nfs/dbraw/zinc/74/02/67/571740267.db2.gz ITSBSNDEMCKZSF-UHFFFAOYSA-N -1 3 180.207 0.564 10 0 ACAEHM Cc1nn(CCN(C)C)cc1C(=O)[O-] 70706725 571743357 /nfs/dbraw/zinc/74/33/57/571743357.db2.gz ZTUVGIXOPLSTGQ-UHFFFAOYSA-N -1 3 197.238 0.451 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cnn(C(C)C)c1 234416503 571743433 /nfs/dbraw/zinc/74/34/33/571743433.db2.gz DZMYABWKZPWNRM-MRVPVSSYSA-N -1 3 197.238 0.809 10 0 ACAEHM C/C=C/C[C@H](C)[C@H](O)[C@H](N)C(=O)[O-] 13353441 571743477 /nfs/dbraw/zinc/74/34/77/571743477.db2.gz RPALEGQGCGCFCX-GERCBLDOSA-N -1 3 187.239 0.362 10 0 ACAEHM C/C=C/C[C@@H](C)[C@H](O)[C@H](N)C(=O)[O-] 13353438 571743655 /nfs/dbraw/zinc/74/36/55/571743655.db2.gz RPALEGQGCGCFCX-CWDMSPMMSA-N -1 3 187.239 0.362 10 0 ACAEHM CC(=O)[C@H](N)CCCCCC(=O)[O-] 13543140 571744034 /nfs/dbraw/zinc/74/40/34/571744034.db2.gz BQXIMOMNVYVSCK-MRVPVSSYSA-N -1 3 187.239 0.938 10 0 ACAEHM C=C=C[C@H](N)/C=C\C(=O)[O-] 140900598 571747605 /nfs/dbraw/zinc/74/76/05/571747605.db2.gz OAUFUFAXIHYBAA-XSIKTDMUSA-N -1 3 139.154 0.296 10 0 ACAEHM O=[S@@]([O-])c1ccc2c(c1)CNC2 214345124 571748474 /nfs/dbraw/zinc/74/84/74/571748474.db2.gz DIWRAUPNMBWRMF-UHFFFAOYSA-N -1 3 183.232 0.870 10 0 ACAEHM CC[C@@H](C)Oc1nc[n-]c(=O)c1N 233860134 571750409 /nfs/dbraw/zinc/75/04/09/571750409.db2.gz UOJXYVUWDWOVEP-RXMQYKEDSA-N -1 3 183.211 0.529 10 0 ACAEHM Cc1nc(N)c(CN(C)C)c(=O)[n-]1 25491674 571751097 /nfs/dbraw/zinc/75/10/97/571751097.db2.gz AMKABDZIJUVNBU-UHFFFAOYSA-N -1 3 182.227 0.134 10 0 ACAEHM [O-]c1coc(CO)c1 138840239 571752621 /nfs/dbraw/zinc/75/26/21/571752621.db2.gz ZSAZKOSIFRVXOG-UHFFFAOYSA-N -1 3 114.100 0.478 10 0 ACAEHM CC[C@@H](C)OC1(CC(=O)[O-])CNC1 687799028 571752898 /nfs/dbraw/zinc/75/28/98/571752898.db2.gz BTCIDWXQTAJTSK-SSDOTTSWSA-N -1 3 187.239 0.618 10 0 ACAEHM [O-]c1cccc2[nH]nc(CCO)c12 250102735 571753054 /nfs/dbraw/zinc/75/30/54/571753054.db2.gz HNJVKQSLVXABBO-UHFFFAOYSA-N -1 3 178.191 0.803 10 0 ACAEHM CC[C@H](C)OC1(CC(=O)[O-])CNC1 687799029 571753472 /nfs/dbraw/zinc/75/34/72/571753472.db2.gz BTCIDWXQTAJTSK-ZETCQYMHSA-N -1 3 187.239 0.618 10 0 ACAEHM O=COCc1cccc([O-])c1C=O 14455095 571753777 /nfs/dbraw/zinc/75/37/77/571753777.db2.gz ZQLOGGFKEUYKJR-UHFFFAOYSA-N -1 3 180.159 0.878 10 0 ACAEHM C/C=C/C[C@H](C)[C@H](O)[C@@H](N)C(=O)[O-] 14419712 571753915 /nfs/dbraw/zinc/75/39/15/571753915.db2.gz RPALEGQGCGCFCX-NGVPCPMVSA-N -1 3 187.239 0.362 10 0 ACAEHM CC(C)(C(=O)[O-])N1C[C@@H]2C[C@H](C1)O2 214410237 571753965 /nfs/dbraw/zinc/75/39/65/571753965.db2.gz MTOJZIXSUZSEJL-KNVOCYPGSA-N -1 3 185.223 0.323 10 0 ACAEHM O=Cc1c([O-])cccc1CO 14455094 571754929 /nfs/dbraw/zinc/75/49/29/571754929.db2.gz GXBUCELRWXTKAP-UHFFFAOYSA-N -1 3 152.149 0.697 10 0 ACAEHM C[C@H](CN1C[C@@H]2C[C@H](C1)O2)C(=O)[O-] 214410114 571755289 /nfs/dbraw/zinc/75/52/89/571755289.db2.gz SYCWLXXVAYPROT-PRJMDXOYSA-N -1 3 185.223 0.180 10 0 ACAEHM O=CCNc1nccc(=O)[n-]1 205078867 571755463 /nfs/dbraw/zinc/75/54/63/571755463.db2.gz JXAFZOBRWJOVAQ-ONEGZZNKSA-N -1 3 153.141 0.211 10 0 ACAEHM C/C=C/C[C@@H](C)[C@H](O)[C@@H](N)C(=O)[O-] 14419711 571755727 /nfs/dbraw/zinc/75/57/27/571755727.db2.gz RPALEGQGCGCFCX-UAENDNOJSA-N -1 3 187.239 0.362 10 0 ACAEHM C[C@@H](CN1C[C@@H]2C[C@H](C1)O2)C(=O)[O-] 214410060 571755868 /nfs/dbraw/zinc/75/58/68/571755868.db2.gz SYCWLXXVAYPROT-BIIVOSGPSA-N -1 3 185.223 0.180 10 0 ACAEHM C/C=C/C[C@@H](C)[C@@H](O)[C@@H](N)C(=O)[O-] 14419707 571755975 /nfs/dbraw/zinc/75/59/75/571755975.db2.gz RPALEGQGCGCFCX-DBCCTYIESA-N -1 3 187.239 0.362 10 0 ACAEHM O=C1O[C@@H](O)c2c([O-])cccc21 15217448 571757059 /nfs/dbraw/zinc/75/70/59/571757059.db2.gz AULYUZAKRLWPDD-MRVPVSSYSA-N -1 3 166.132 0.554 10 0 ACAEHM O=C1O[C@H](O)c2c([O-])cccc21 15217449 571757663 /nfs/dbraw/zinc/75/76/63/571757663.db2.gz AULYUZAKRLWPDD-QMMMGPOBSA-N -1 3 166.132 0.554 10 0 ACAEHM O=C([O-])C[C@H](C1CC1)N1CCOCC1 70821431 571757862 /nfs/dbraw/zinc/75/78/62/571757862.db2.gz HKSUHDQPCCGFSN-SECBINFHSA-N -1 3 199.250 0.572 10 0 ACAEHM CC[C@@H](C)Oc1ncc[n-]c1=O 233860768 571758865 /nfs/dbraw/zinc/75/88/65/571758865.db2.gz HRDYZVGQRSITRH-ZCFIWIBFSA-N -1 3 168.196 0.947 10 0 ACAEHM CCN(CC)CCN/C=C\C(=O)[O-] 141509182 571758893 /nfs/dbraw/zinc/75/88/93/571758893.db2.gz PUCCVNIEYDEDAZ-WAYWQWQTSA-N -1 3 186.255 0.516 10 0 ACAEHM CN[C@@H](C)c1cnn(CC(=O)[O-])c1C 70824775 571759210 /nfs/dbraw/zinc/75/92/10/571759210.db2.gz XRWZFYRMWQQENZ-LURJTMIESA-N -1 3 197.238 0.557 10 0 ACAEHM CNc1c(NC)n([O-])c2c1oc[n+]2[O-] 141619664 571759240 /nfs/dbraw/zinc/75/92/40/571759240.db2.gz AXPYBVLKEOIATD-UHFFFAOYSA-N -1 3 198.182 0.188 10 0 ACAEHM CC[C@H]1C[C@H]1Nc1nc[n-]c(=O)c1N 234137673 571759569 /nfs/dbraw/zinc/75/95/69/571759569.db2.gz GKYMFDZBIKMKHU-NTSWFWBYSA-N -1 3 194.238 0.563 10 0 ACAEHM CN[C@H](C)c1cnn(CC(=O)[O-])c1C 70824771 571759983 /nfs/dbraw/zinc/75/99/83/571759983.db2.gz XRWZFYRMWQQENZ-ZCFIWIBFSA-N -1 3 197.238 0.557 10 0 ACAEHM O=c1o[n-]c2c1COCC2 25949980 571760509 /nfs/dbraw/zinc/76/05/09/571760509.db2.gz MQOSQFPDMPLPQB-UHFFFAOYSA-N -1 3 141.126 0.453 10 0 ACAEHM C[C@@H]1CCc2nc(N)[n-]c(=O)c2C1 25970551 571761074 /nfs/dbraw/zinc/76/10/74/571761074.db2.gz HZVJFZZXNQLMQB-RXMQYKEDSA-N -1 3 179.223 0.477 10 0 ACAEHM CN(C)[C@@H](CC(=O)[O-])c1cnn(C)c1 70821941 571761240 /nfs/dbraw/zinc/76/12/40/571761240.db2.gz KTVZSLQOHJALCD-QMMMGPOBSA-N -1 3 197.238 0.498 10 0 ACAEHM C[C@H]1CCc2nc(N)[n-]c(=O)c2C1 25970558 571761249 /nfs/dbraw/zinc/76/12/49/571761249.db2.gz HZVJFZZXNQLMQB-YFKPBYRVSA-N -1 3 179.223 0.477 10 0 ACAEHM O=C([O-])C[C@@H](C1CC1)N1CCOCC1 70821433 571761256 /nfs/dbraw/zinc/76/12/56/571761256.db2.gz HKSUHDQPCCGFSN-VIFPVBQESA-N -1 3 199.250 0.572 10 0 ACAEHM CN(C)C[C@@](C)(F)CC(=O)[O-] 17412515 571761745 /nfs/dbraw/zinc/76/17/45/571761745.db2.gz NZXNRRWKNJIHOG-ZETCQYMHSA-N -1 3 163.192 0.751 10 0 ACAEHM CN(C)C[C@](C)(F)CC(=O)[O-] 17412516 571762192 /nfs/dbraw/zinc/76/21/92/571762192.db2.gz NZXNRRWKNJIHOG-SSDOTTSWSA-N -1 3 163.192 0.751 10 0 ACAEHM COCCc1nc(C2CC2)cc(=O)[n-]1 71003489 571765140 /nfs/dbraw/zinc/76/51/40/571765140.db2.gz SCFHLHBUTWJJQL-UHFFFAOYSA-N -1 3 194.234 0.836 10 0 ACAEHM CCNCc1nc(C2CC2)cc(=O)[n-]1 71009193 571765665 /nfs/dbraw/zinc/76/56/65/571765665.db2.gz QDRMJTAFZNZAJS-UHFFFAOYSA-N -1 3 193.250 0.757 10 0 ACAEHM NCc1nc2cccc(C(=O)[O-])c2[nH]1 214624643 571765756 /nfs/dbraw/zinc/76/57/56/571765756.db2.gz GBYZMRTZRSIDCH-UHFFFAOYSA-N -1 3 191.190 0.720 10 0 ACAEHM [O-]c1cnc2c(c1)COC2 18531941 571767507 /nfs/dbraw/zinc/76/75/07/571767507.db2.gz QPGMZRZYVCZDOE-UHFFFAOYSA-N -1 3 137.138 0.817 10 0 ACAEHM CC[C@@H](N)c1nc(COC)cc(=O)[n-]1 70947857 571767815 /nfs/dbraw/zinc/76/78/15/571767815.db2.gz QKNRGOWQLBZWHP-SSDOTTSWSA-N -1 3 197.238 0.326 10 0 ACAEHM CCOC(=O)c1nc(CC2CC2)n[n-]1 71049094 571767845 /nfs/dbraw/zinc/76/78/45/571767845.db2.gz HQSMLNQTKKAMRC-UHFFFAOYSA-N -1 3 195.222 0.934 10 0 ACAEHM CCOC(=O)c1nnc(CC2CC2)[n-]1 71049094 571767848 /nfs/dbraw/zinc/76/78/48/571767848.db2.gz HQSMLNQTKKAMRC-UHFFFAOYSA-N -1 3 195.222 0.934 10 0 ACAEHM CCOC(=O)c1n[n-]c(CC2CC2)n1 71049094 571767850 /nfs/dbraw/zinc/76/78/50/571767850.db2.gz HQSMLNQTKKAMRC-UHFFFAOYSA-N -1 3 195.222 0.934 10 0 ACAEHM CCc1cc(=O)[n-]c(CNC(C)C)n1 70948978 571767946 /nfs/dbraw/zinc/76/79/46/571767946.db2.gz GZQIQCXOGHOYQX-UHFFFAOYSA-N -1 3 195.266 0.830 10 0 ACAEHM CCOC(=O)c1nc(CCOC)n[n-]1 71049047 571769116 /nfs/dbraw/zinc/76/91/16/571769116.db2.gz AFXHCVQCGRBNRX-UHFFFAOYSA-N -1 3 199.210 0.170 10 0 ACAEHM CCOC(=O)c1nnc(CCOC)[n-]1 71049047 571769121 /nfs/dbraw/zinc/76/91/21/571769121.db2.gz AFXHCVQCGRBNRX-UHFFFAOYSA-N -1 3 199.210 0.170 10 0 ACAEHM CCOC(=O)c1n[n-]c(CCOC)n1 71049047 571769130 /nfs/dbraw/zinc/76/91/30/571769130.db2.gz AFXHCVQCGRBNRX-UHFFFAOYSA-N -1 3 199.210 0.170 10 0 ACAEHM [O-]c1cnc2nccn2c1 18555981 571769208 /nfs/dbraw/zinc/76/92/08/571769208.db2.gz GPACFZKOGOVLNE-UHFFFAOYSA-N -1 3 135.126 0.435 10 0 ACAEHM CCNCc1nc(CC)cc(=O)[n-]1 70948904 571769886 /nfs/dbraw/zinc/76/98/86/571769886.db2.gz WQWLPCJKUCZPEM-UHFFFAOYSA-N -1 3 181.239 0.442 10 0 ACAEHM CC[C@H](N)c1nc(COC)cc(=O)[n-]1 70947853 571770012 /nfs/dbraw/zinc/77/00/12/571770012.db2.gz QKNRGOWQLBZWHP-ZETCQYMHSA-N -1 3 197.238 0.326 10 0 ACAEHM CCNCc1nc(COC)cc(=O)[n-]1 70948881 571770032 /nfs/dbraw/zinc/77/00/32/571770032.db2.gz WPOUHPLUQVKEON-UHFFFAOYSA-N -1 3 197.238 0.026 10 0 ACAEHM CCOC(=O)c1nc(CN(C)C)n[n-]1 71049083 571770067 /nfs/dbraw/zinc/77/00/67/571770067.db2.gz SRNWHVXBYOEXQY-UHFFFAOYSA-N -1 3 198.226 0.043 10 0 ACAEHM CCOC(=O)c1nnc(CN(C)C)[n-]1 71049083 571770070 /nfs/dbraw/zinc/77/00/70/571770070.db2.gz SRNWHVXBYOEXQY-UHFFFAOYSA-N -1 3 198.226 0.043 10 0 ACAEHM CCOC(=O)c1n[n-]c(CN(C)C)n1 71049083 571770074 /nfs/dbraw/zinc/77/00/74/571770074.db2.gz SRNWHVXBYOEXQY-UHFFFAOYSA-N -1 3 198.226 0.043 10 0 ACAEHM O=C([O-])c1ccc(CNCCCO)o1 70946556 571770128 /nfs/dbraw/zinc/77/01/28/571770128.db2.gz HLGZFSKJRXECDS-UHFFFAOYSA-N -1 3 199.206 0.450 10 0 ACAEHM CCc1cc(=O)[n-]c(CNC2CC2)n1 70949060 571770553 /nfs/dbraw/zinc/77/05/53/571770553.db2.gz FEXDKYIUCGFCSL-UHFFFAOYSA-N -1 3 193.250 0.584 10 0 ACAEHM Cc1cc2nc([C@@H](C)N)cc(=O)n2[n-]1 19129600 571770686 /nfs/dbraw/zinc/77/06/86/571770686.db2.gz NQFAGONWVIOFPQ-ZCFIWIBFSA-N -1 3 192.222 0.351 10 0 ACAEHM CC(C)C[C@@](N)(CF)C(=O)[O-] 18677387 571770907 /nfs/dbraw/zinc/77/09/07/571770907.db2.gz SHMBDCWCMCTJGG-SSDOTTSWSA-N -1 3 163.192 0.784 10 0 ACAEHM Cc1nc(CF)c(F)c(=NN)[n-]1 26466580 571771229 /nfs/dbraw/zinc/77/12/29/571771229.db2.gz BETXPXJGQPNGHS-UHFFFAOYSA-N -1 3 174.154 0.679 10 0 ACAEHM Cc1cc2nc([C@H](C)N)cc(=O)n2[n-]1 19129604 571771306 /nfs/dbraw/zinc/77/13/06/571771306.db2.gz NQFAGONWVIOFPQ-LURJTMIESA-N -1 3 192.222 0.351 10 0 ACAEHM CC(C)C[C@](N)(CF)C(=O)[O-] 18677389 571772128 /nfs/dbraw/zinc/77/21/28/571772128.db2.gz SHMBDCWCMCTJGG-ZETCQYMHSA-N -1 3 163.192 0.784 10 0 ACAEHM CC(C)n1c(=O)[nH]c2c[n-]c(=O)nc21 1543746 571773854 /nfs/dbraw/zinc/77/38/54/571773854.db2.gz LSNCNSRVSJNDQO-UHFFFAOYSA-N -1 3 194.194 0.406 10 0 ACAEHM CC(C)n1c(=O)[n-]c2c[nH]c(=O)nc21 1543746 571773857 /nfs/dbraw/zinc/77/38/57/571773857.db2.gz LSNCNSRVSJNDQO-UHFFFAOYSA-N -1 3 194.194 0.406 10 0 ACAEHM CCC/C=C/[C@@H](N)C(=O)[O-] 1536185 571775250 /nfs/dbraw/zinc/77/52/50/571775250.db2.gz UQGQELCVCLGAFH-BMMSZFGTSA-N -1 3 143.186 0.755 10 0 ACAEHM CCC/C=C/[C@H](N)C(=O)[O-] 1536186 571775754 /nfs/dbraw/zinc/77/57/54/571775754.db2.gz UQGQELCVCLGAFH-OVCGOVNKSA-N -1 3 143.186 0.755 10 0 ACAEHM Cc1cc(N[C@@H](C)C(=O)[O-])nc(N)n1 1606476 571776651 /nfs/dbraw/zinc/77/66/51/571776651.db2.gz GXVKDOAVIZURBH-YFKPBYRVSA-N -1 3 196.210 0.252 10 0 ACAEHM CC[C@](C)(F)[C@@H](N)C(=O)[O-] 1587037 571777002 /nfs/dbraw/zinc/77/70/02/571777002.db2.gz WXOSQQPMGMMDRJ-NJGYIYPDSA-N -1 3 149.165 0.537 10 0 ACAEHM CC[C@](C)(F)[C@H](N)C(=O)[O-] 1587035 571777777 /nfs/dbraw/zinc/77/77/77/571777777.db2.gz WXOSQQPMGMMDRJ-XINAWCOVSA-N -1 3 149.165 0.537 10 0 ACAEHM CN(C)[C@](C)(C(=O)[O-])c1cccnc1 37357877 571777880 /nfs/dbraw/zinc/77/78/80/571777880.db2.gz FKNKZSRAXFTOQX-JTQLQIEISA-N -1 3 194.234 0.943 10 0 ACAEHM O=C([O-])/C=C\N(CCCO)C1CC1 404322567 571778025 /nfs/dbraw/zinc/77/80/25/571778025.db2.gz OBIXQNXPOASJKP-XQRVVYSFSA-N -1 3 185.223 0.432 10 0 ACAEHM Cc1ncc(CO)c(CN(C)C)c1[O-] 1605194 571778195 /nfs/dbraw/zinc/77/81/95/571778195.db2.gz NAQYGASPAGGSST-UHFFFAOYSA-N -1 3 196.250 0.650 10 0 ACAEHM CN(C)[C@@](C)(C(=O)[O-])c1cccnc1 37357875 571778246 /nfs/dbraw/zinc/77/82/46/571778246.db2.gz FKNKZSRAXFTOQX-SNVBAGLBSA-N -1 3 194.234 0.943 10 0 ACAEHM CC[C@@](C)(F)[C@H](N)C(=O)[O-] 1587036 571778396 /nfs/dbraw/zinc/77/83/96/571778396.db2.gz WXOSQQPMGMMDRJ-INEUFUBQSA-N -1 3 149.165 0.537 10 0 ACAEHM CC[C@H]1C[C@@H]1Nc1nc[n-]c(=O)c1N 234148548 571783567 /nfs/dbraw/zinc/78/35/67/571783567.db2.gz GKYMFDZBIKMKHU-WDSKDSINSA-N -1 3 194.238 0.563 10 0 ACAEHM Cc1cc(C(=O)[O-])c(CN)cn1 1721109 571783648 /nfs/dbraw/zinc/78/36/48/571783648.db2.gz AYDPEWNZQVEXDK-UHFFFAOYSA-N -1 3 166.180 0.547 10 0 ACAEHM CC1=C(Br)C(=O)[N-]C1=O 1730742 571784272 /nfs/dbraw/zinc/78/42/72/571784272.db2.gz MUKSFXNFJBIMNN-UHFFFAOYSA-N -1 3 189.996 0.312 10 0 ACAEHM CCCc1cc(=O)[n-]c(NCCN)n1 19689642 571784986 /nfs/dbraw/zinc/78/49/86/571784986.db2.gz YMSLFGFWZKWCLP-UHFFFAOYSA-N -1 3 196.254 0.093 10 0 ACAEHM Cc1cc2c(N)nc(=O)[n-]c2s1 1730743 571785010 /nfs/dbraw/zinc/78/50/10/571785010.db2.gz PVXWYKVOLTVOGR-UHFFFAOYSA-N -1 3 181.220 0.875 10 0 ACAEHM O=C([O-])CCN1C[C@@H]2C[C@H](C1)S2 214495201 571787521 /nfs/dbraw/zinc/78/75/21/571787521.db2.gz PEJKJKNYFKHKDX-KNVOCYPGSA-N -1 3 187.264 0.651 10 0 ACAEHM CC(C)(C)[C@H]([NH3+])CP(=O)([O-])[O-] 196250927 571786583 /nfs/dbraw/zinc/78/65/83/571786583.db2.gz WRIRNOMKOHWHIH-RXMQYKEDSA-N -1 3 181.172 0.538 10 0 ACAEHM CC(C)(C)[C@@H]([NH3+])CP(=O)([O-])[O-] 196250934 571786954 /nfs/dbraw/zinc/78/69/54/571786954.db2.gz WRIRNOMKOHWHIH-YFKPBYRVSA-N -1 3 181.172 0.538 10 0 ACAEHM CCCc1cc(=O)[n-]c(CNC)n1 71396778 571789420 /nfs/dbraw/zinc/78/94/20/571789420.db2.gz AHDKQFIFJCRZEN-UHFFFAOYSA-N -1 3 181.239 0.442 10 0 ACAEHM CCNCc1nc(C)c(CC)c(=O)[n-]1 71396893 571789389 /nfs/dbraw/zinc/78/93/89/571789389.db2.gz PIRPYUJRAPNVAZ-UHFFFAOYSA-N -1 3 195.266 0.750 10 0 ACAEHM Cc1nc(=S)[n-]c(=S)[nH]1 2034058 571790748 /nfs/dbraw/zinc/79/07/48/571790748.db2.gz YDCBAUVTRSCXFI-UHFFFAOYSA-N -1 3 159.239 0.757 10 0 ACAEHM CCCSc1cc(=O)[n-]c(N)n1 37637763 571791310 /nfs/dbraw/zinc/79/13/10/571791310.db2.gz IEBDTDIWVRAKBD-UHFFFAOYSA-N -1 3 185.252 0.854 10 0 ACAEHM O=c1cc(CF)nc[n-]1 39053688 571791760 /nfs/dbraw/zinc/79/17/60/571791760.db2.gz RTCFEZGAMPOTBM-UHFFFAOYSA-N -1 3 128.106 0.239 10 0 ACAEHM CCc1nc(OC2COC2)cc(=O)[n-]1 234194000 571796595 /nfs/dbraw/zinc/79/65/95/571796595.db2.gz XJZRVSAJOHLFEN-UHFFFAOYSA-N -1 3 196.206 0.110 10 0 ACAEHM O=C([O-])[C@H]1Cc2c(O)cccc2CN1 116940492 571797498 /nfs/dbraw/zinc/79/74/98/571797498.db2.gz PRUJLBYJACNWFF-MRVPVSSYSA-N -1 3 193.202 0.491 10 0 ACAEHM O=C([O-])[C@@H]1Cc2c(O)cccc2CN1 116940490 571797886 /nfs/dbraw/zinc/79/78/86/571797886.db2.gz PRUJLBYJACNWFF-QMMMGPOBSA-N -1 3 193.202 0.491 10 0 ACAEHM CCCCNc1nccc(=O)[n-]1 2606561 571800410 /nfs/dbraw/zinc/80/04/10/571800410.db2.gz IFHCHOPAMQIIIA-UHFFFAOYSA-N -1 3 167.212 0.982 10 0 ACAEHM CN1CCc2ncc([O-])cc2C1 72221099 571801234 /nfs/dbraw/zinc/80/12/34/571801234.db2.gz LBKMLKUVASDXNE-UHFFFAOYSA-N -1 3 164.208 0.775 10 0 ACAEHM C/C(=C\C(=O)[O-])CNC1COC1 235722633 571802901 /nfs/dbraw/zinc/80/29/01/571802901.db2.gz KXQSAVQQONIBKO-QHHAFSJGSA-N -1 3 171.196 0.006 10 0 ACAEHM O=c1ccnc(CCn2cccn2)[n-]1 72221191 571804002 /nfs/dbraw/zinc/80/40/02/571804002.db2.gz WPKYCLQAVBUNAT-UHFFFAOYSA-N -1 3 190.206 0.209 10 0 ACAEHM C[C@H](C(=O)[O-])N(C)[C@H](C)C(N)=S 251025630 571804850 /nfs/dbraw/zinc/80/48/50/571804850.db2.gz FQUIQFULVSJHEL-RFZPGFLSSA-N -1 3 190.268 0.066 10 0 ACAEHM COc1cc([O-])c(C=O)c(O)c1 3200775 571807841 /nfs/dbraw/zinc/80/78/41/571807841.db2.gz HWLRTXHDKIOPHF-UHFFFAOYSA-N -1 3 168.148 0.919 10 0 ACAEHM CCc1nc(-c2c[nH]ccc2=O)n[n-]1 234200808 571808904 /nfs/dbraw/zinc/80/89/04/571808904.db2.gz WLKVUHAPINAVFH-UHFFFAOYSA-N -1 3 190.206 0.722 10 0 ACAEHM CCc1nnc(-c2c[nH]ccc2=O)[n-]1 234200808 571808907 /nfs/dbraw/zinc/80/89/07/571808907.db2.gz WLKVUHAPINAVFH-UHFFFAOYSA-N -1 3 190.206 0.722 10 0 ACAEHM CCc1n[n-]c(-c2c[nH]ccc2=O)n1 234200808 571808910 /nfs/dbraw/zinc/80/89/10/571808910.db2.gz WLKVUHAPINAVFH-UHFFFAOYSA-N -1 3 190.206 0.722 10 0 ACAEHM CC(C)N[C@@H](C(=O)[O-])c1cncnc1 394101809 571812872 /nfs/dbraw/zinc/81/28/72/571812872.db2.gz GYPDEXCYIUQFBN-MRVPVSSYSA-N -1 3 195.222 0.600 10 0 ACAEHM CC(C)c1nc(=O)nc([O-])s1 3612468 571813165 /nfs/dbraw/zinc/81/31/65/571813165.db2.gz SWBZIPFYSBQFGG-UHFFFAOYSA-N -1 3 172.209 0.315 10 0 ACAEHM CC(C)c1nc(=O)[n-]c(=O)s1 3612468 571813169 /nfs/dbraw/zinc/81/31/69/571813169.db2.gz SWBZIPFYSBQFGG-UHFFFAOYSA-N -1 3 172.209 0.315 10 0 ACAEHM CC(C)c1nc([O-])nc(=O)s1 3612468 571813173 /nfs/dbraw/zinc/81/31/73/571813173.db2.gz SWBZIPFYSBQFGG-UHFFFAOYSA-N -1 3 172.209 0.315 10 0 ACAEHM COC1CC(N2CC(CC(=O)[O-])C2)C1 234606599 571815946 /nfs/dbraw/zinc/81/59/46/571815946.db2.gz WXTIWWKKLXLYCG-UHFFFAOYSA-N -1 3 199.250 0.570 10 0 ACAEHM CC[C@@H]1CO[C@@H](CC(=O)[O-])CN1 3808881 571816697 /nfs/dbraw/zinc/81/66/97/571816697.db2.gz HVQPRKAGYIETEV-RQJHMYQMSA-N -1 3 173.212 0.228 10 0 ACAEHM CC(=O)c1c([O-])cc(=O)[nH]c1C 3944796 571817824 /nfs/dbraw/zinc/81/78/24/571817824.db2.gz KYVUDGWERDHGPZ-UHFFFAOYSA-N -1 3 167.164 0.592 10 0 ACAEHM CC(C)(C)OC(=O)N([O-])CCCO 143498103 571820583 /nfs/dbraw/zinc/82/05/83/571820583.db2.gz WHOSAXWNMXNTIB-UHFFFAOYSA-N -1 3 191.227 0.995 10 0 ACAEHM COCCCOc1cc(=O)[n-]c(C)n1 234617416 571820808 /nfs/dbraw/zinc/82/08/08/571820808.db2.gz WEVWCODIOWBIET-UHFFFAOYSA-N -1 3 198.222 0.906 10 0 ACAEHM COCCCOc1cc(=O)[n-]cn1 234615792 571821181 /nfs/dbraw/zinc/82/11/81/571821181.db2.gz LUGVYBUMPAZUNI-UHFFFAOYSA-N -1 3 184.195 0.185 10 0 ACAEHM C[C@H](CC(=O)[O-])CN1CCOCC1 76581273 571823473 /nfs/dbraw/zinc/82/34/73/571823473.db2.gz KZEHWZHHVDFJTM-MRVPVSSYSA-N -1 3 187.239 0.429 10 0 ACAEHM COCCCOc1ncc[n-]c1=O 234622963 571824729 /nfs/dbraw/zinc/82/47/29/571824729.db2.gz MGOCSCNZNKZGKC-UHFFFAOYSA-N -1 3 184.195 0.185 10 0 ACAEHM O=NN([O-])c1ccccn1 4365544 571826713 /nfs/dbraw/zinc/82/67/13/571826713.db2.gz BQXKNAIZZPONDR-UHFFFAOYSA-N -1 3 139.114 0.959 10 0 ACAEHM O=C([O-])/C=C\CN1CCC[C@H](CO)C1 77980668 571829232 /nfs/dbraw/zinc/82/92/32/571829232.db2.gz LWKBGHJAQHZPEU-MDHMXLOGSA-N -1 3 199.250 0.332 10 0 ACAEHM O=C([O-])/C=C\CN1CCC[C@@H](CO)C1 77980672 571831951 /nfs/dbraw/zinc/83/19/51/571831951.db2.gz LWKBGHJAQHZPEU-FIFYQCSRSA-N -1 3 199.250 0.332 10 0 ACAEHM [O-]c1coc(-c2ccccc2)n1 38192269 571833508 /nfs/dbraw/zinc/83/35/08/571833508.db2.gz MXSNMTWBFYVXEC-UHFFFAOYSA-N -1 3 161.160 0.990 10 0 ACAEHM O=C1CC=C(C(F)(F)F)N[N-]1 205364800 571833661 /nfs/dbraw/zinc/83/36/61/571833661.db2.gz BIYFNBVHQOVSTP-UHFFFAOYSA-N -1 3 166.102 0.457 10 0 ACAEHM C[C@]1(C(=O)[O-])CCCN(C2COC2)C1 687803047 571833994 /nfs/dbraw/zinc/83/39/94/571833994.db2.gz YCBIBWQGJOFBSD-JTQLQIEISA-N -1 3 199.250 0.572 10 0 ACAEHM C[C@@]1(C(=O)[O-])CCCN(C2COC2)C1 687803048 571835543 /nfs/dbraw/zinc/83/55/43/571835543.db2.gz YCBIBWQGJOFBSD-SNVBAGLBSA-N -1 3 199.250 0.572 10 0 ACAEHM CCSc1c[nH]c(=O)[n-]c1=O 38220493 571836945 /nfs/dbraw/zinc/83/69/45/571836945.db2.gz UKLHWSKSMLLJHS-UHFFFAOYSA-N -1 3 172.209 0.175 10 0 ACAEHM O=S1(=O)CCc2c(O)cccc2[N-]1 38235235 571837635 /nfs/dbraw/zinc/83/76/35/571837635.db2.gz ATESUKPZFBNYHS-UHFFFAOYSA-N -1 3 199.231 0.690 10 0 ACAEHM C[C@]1([C@H](N)C(=O)[O-])CC(Cl)=NO1 5371120 571838146 /nfs/dbraw/zinc/83/81/46/571838146.db2.gz REXIRPAHNALCFR-INEUFUBQSA-N -1 3 192.602 0.130 10 0 ACAEHM CC(C)(SN=O)[C@@H](N)C(=O)[O-] 5357465 571838293 /nfs/dbraw/zinc/83/82/93/571838293.db2.gz QLPXHECKUSZTMH-VKHMYHEASA-N -1 3 178.213 0.592 10 0 ACAEHM C[C@@]1([C@H](N)C(=O)[O-])CC(Cl)=NO1 5371122 571838429 /nfs/dbraw/zinc/83/84/29/571838429.db2.gz REXIRPAHNALCFR-XINAWCOVSA-N -1 3 192.602 0.130 10 0 ACAEHM C[C@]1([C@@H](N)C(=O)[O-])CC(Cl)=NO1 5371124 571838488 /nfs/dbraw/zinc/83/84/88/571838488.db2.gz REXIRPAHNALCFR-UJURSFKZSA-N -1 3 192.602 0.130 10 0 ACAEHM C[C@@]1([C@@H](N)C(=O)[O-])CC(Cl)=NO1 5371126 571838672 /nfs/dbraw/zinc/83/86/72/571838672.db2.gz REXIRPAHNALCFR-NJGYIYPDSA-N -1 3 192.602 0.130 10 0 ACAEHM CC[C@@H]1NCCO[P@]1(=O)[O-] 38265636 571839970 /nfs/dbraw/zinc/83/99/70/571839970.db2.gz NLEIPQGFXTVNRE-RXMQYKEDSA-N -1 3 165.129 0.528 10 0 ACAEHM C[C@H](O)Cc1c[nH]c(=S)[n-]c1=O 28085820 571839319 /nfs/dbraw/zinc/83/93/19/571839319.db2.gz PCTHSVJXJZTNSV-BYPYZUCNSA-N -1 3 186.236 0.356 10 0 ACAEHM CC[C@@H]1NCCO[P@@]1(=O)[O-] 38265636 571839966 /nfs/dbraw/zinc/83/99/66/571839966.db2.gz NLEIPQGFXTVNRE-RXMQYKEDSA-N -1 3 165.129 0.528 10 0 ACAEHM CC[C@H]1NCCO[P@@]1(=O)[O-] 38265638 571840176 /nfs/dbraw/zinc/84/01/76/571840176.db2.gz NLEIPQGFXTVNRE-YFKPBYRVSA-N -1 3 165.129 0.528 10 0 ACAEHM CC[C@H]1NCCO[P@]1(=O)[O-] 38265638 571840177 /nfs/dbraw/zinc/84/01/77/571840177.db2.gz NLEIPQGFXTVNRE-YFKPBYRVSA-N -1 3 165.129 0.528 10 0 ACAEHM CNC(=O)[N-]C1=NCCS1 5540656 571840983 /nfs/dbraw/zinc/84/09/83/571840983.db2.gz ONZXSNKREQETEI-UHFFFAOYSA-N -1 3 159.214 0.018 10 0 ACAEHM O=C1[N-]C(=O)c2c(NO)cccc21 38301679 571840998 /nfs/dbraw/zinc/84/09/98/571840998.db2.gz GNOMHTSWZYMBAS-UHFFFAOYSA-N -1 3 178.147 0.371 10 0 ACAEHM Cc1[n-]oc(=O)c1CCO 5497773 571842350 /nfs/dbraw/zinc/84/23/50/571842350.db2.gz OCGZXLGKKUEBPU-UHFFFAOYSA-N -1 3 143.142 0.223 10 0 ACAEHM CC/C=C\[C@H](N)C(=O)[O-] 38324749 571843755 /nfs/dbraw/zinc/84/37/55/571843755.db2.gz PHZSLKCUQGGIPE-XUELKZDXSA-N -1 3 129.159 0.365 10 0 ACAEHM CC(=O)[N-]c1nccc(=O)s1 38350371 571844982 /nfs/dbraw/zinc/84/49/82/571844982.db2.gz HNINGQRNOROEAL-UHFFFAOYSA-N -1 3 170.193 0.462 10 0 ACAEHM CN1C(=O)c2c(N)ccc([O-])c2C1=O 38416459 571846670 /nfs/dbraw/zinc/84/66/70/571846670.db2.gz AZDSEFWBGLLYNU-UHFFFAOYSA-N -1 3 192.174 0.200 10 0 ACAEHM CC[C@@H]1C[C@H]1Nc1nc[n-]c(=O)c1N 233917852 571846760 /nfs/dbraw/zinc/84/67/60/571846760.db2.gz GKYMFDZBIKMKHU-PHDIDXHHSA-N -1 3 194.238 0.563 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCCc2ncccc21 5813801 571846782 /nfs/dbraw/zinc/84/67/82/571846782.db2.gz LVZMWJAKNQKSEN-JTQLQIEISA-N -1 3 192.218 0.657 10 0 ACAEHM N[C@]1(C(=O)[O-])CCCc2ncccc21 5813798 571846906 /nfs/dbraw/zinc/84/69/06/571846906.db2.gz LVZMWJAKNQKSEN-SNVBAGLBSA-N -1 3 192.218 0.657 10 0 ACAEHM CCCNCc1cnc(N)[n-]c1=O 300717990 571848921 /nfs/dbraw/zinc/84/89/21/571848921.db2.gz AASAOHCRAHAFAM-UHFFFAOYSA-N -1 3 182.227 0.264 10 0 ACAEHM CN1C(=O)Cc2c([O-])cccc21 38522830 571849072 /nfs/dbraw/zinc/84/90/72/571849072.db2.gz ANIZZDHCSZULKA-UHFFFAOYSA-N -1 3 163.176 0.911 10 0 ACAEHM O=c1[n-]c(=O)c([C@H]2CC=CO2)c[nH]1 38434251 571849374 /nfs/dbraw/zinc/84/93/74/571849374.db2.gz CPAQLPUCZFWKEE-ZCFIWIBFSA-N -1 3 180.163 0.038 10 0 ACAEHM CCCCc1nc2[nH]cnc2c(=O)[n-]1 38434746 571849453 /nfs/dbraw/zinc/84/94/53/571849453.db2.gz BLKBYSKHBSHJAV-UHFFFAOYSA-N -1 3 192.222 0.989 10 0 ACAEHM Cc1nc2c[nH+][n-]c([O-])c-2n1 5893031 571850115 /nfs/dbraw/zinc/85/01/15/571850115.db2.gz QSHAJDUVVRZQFC-UHFFFAOYSA-N -1 3 150.141 0.367 10 0 ACAEHM CC(C)CCNc1cc(=O)[n-]c(N)n1 38523732 571850219 /nfs/dbraw/zinc/85/02/19/571850219.db2.gz TURAENFRXMPIHC-UHFFFAOYSA-N -1 3 196.254 0.810 10 0 ACAEHM O=c1[n-]c(=O)c([C@@H]2CC=CO2)c[nH]1 38434249 571850564 /nfs/dbraw/zinc/85/05/64/571850564.db2.gz CPAQLPUCZFWKEE-LURJTMIESA-N -1 3 180.163 0.038 10 0 ACAEHM Cn1nccc1C([O-])=CC=O 379315311 571850799 /nfs/dbraw/zinc/85/07/99/571850799.db2.gz AROCNSNCRHMDCM-HYXAFXHYSA-N -1 3 152.153 0.675 10 0 ACAEHM Cn1nccc1C(=O)C=C[O-] 379315311 571850802 /nfs/dbraw/zinc/85/08/02/571850802.db2.gz AROCNSNCRHMDCM-HYXAFXHYSA-N -1 3 152.153 0.675 10 0 ACAEHM O=S1(=O)Cc2c(CO)cccc2[N-]1 38540478 571850911 /nfs/dbraw/zinc/85/09/11/571850911.db2.gz VSNYZSPDLOOIEN-UHFFFAOYSA-N -1 3 199.231 0.434 10 0 ACAEHM CCO[C@H](CC(=O)[O-])CN1CC=CC1 301041013 571852433 /nfs/dbraw/zinc/85/24/33/571852433.db2.gz ZFPUFKYYQSBGMN-SECBINFHSA-N -1 3 199.250 0.738 10 0 ACAEHM O=S1(=O)Cc2ccc(CO)cc2[N-]1 38540471 571853185 /nfs/dbraw/zinc/85/31/85/571853185.db2.gz YDKBPZPJHCNXTA-UHFFFAOYSA-N -1 3 199.231 0.434 10 0 ACAEHM CCO[C@@H](CC(=O)[O-])CN1CC=CC1 301041014 571853438 /nfs/dbraw/zinc/85/34/38/571853438.db2.gz ZFPUFKYYQSBGMN-VIFPVBQESA-N -1 3 199.250 0.738 10 0 ACAEHM NC(=O)N([O-])Cc1ccccn1 38665555 571854394 /nfs/dbraw/zinc/85/43/94/571854394.db2.gz SGEHHCUPZIUNGW-UHFFFAOYSA-N -1 3 167.168 0.352 10 0 ACAEHM CONC(=O)c1cc(N)ccc1[O-] 38671927 571855153 /nfs/dbraw/zinc/85/51/53/571855153.db2.gz DFKNJMUFQJTGHK-UHFFFAOYSA-N -1 3 182.179 0.266 10 0 ACAEHM Nc1c(-c2ccncc2)nc[n-]c1=O 38761360 571855101 /nfs/dbraw/zinc/85/51/01/571855101.db2.gz VXCNGKFYPDLATG-UHFFFAOYSA-N -1 3 188.190 0.414 10 0 ACAEHM Cn1[n-]ccc1=S 6072266 571859533 /nfs/dbraw/zinc/85/95/33/571859533.db2.gz XKFFKPJEKOTACZ-UHFFFAOYSA-N -1 3 114.173 0.709 10 0 ACAEHM CS/C=C/[C@H](N)C(=O)[O-] 6019645 571857621 /nfs/dbraw/zinc/85/76/21/571857621.db2.gz NWWQPYHAEPXBOB-ZPYNKGFJSA-N -1 3 147.199 0.275 10 0 ACAEHM Cc1cc([O-])nc(=O)o1 38233837 571859654 /nfs/dbraw/zinc/85/96/54/571859654.db2.gz AQJVRSQXEZBCAO-UHFFFAOYSA-N -1 3 127.099 0.049 10 0 ACAEHM Cc1cc(=O)[n-]c(=O)o1 38233837 571859657 /nfs/dbraw/zinc/85/96/57/571859657.db2.gz AQJVRSQXEZBCAO-UHFFFAOYSA-N -1 3 127.099 0.049 10 0 ACAEHM CCSCc1ncc(CN)c(=O)[n-]1 300725037 571859727 /nfs/dbraw/zinc/85/97/27/571859727.db2.gz FNJKBDHVMWVWHX-UHFFFAOYSA-N -1 3 199.279 0.894 10 0 ACAEHM C[C@H]1CSc2c1[nH]c(=O)[n-]c2=O 38870490 571860150 /nfs/dbraw/zinc/86/01/50/571860150.db2.gz GGNNODHPIYFMNX-VKHMYHEASA-N -1 3 184.220 0.272 10 0 ACAEHM C[C@@H]1CSc2c1[nH]c(=O)[n-]c2=O 38870489 571860537 /nfs/dbraw/zinc/86/05/37/571860537.db2.gz GGNNODHPIYFMNX-GSVOUGTGSA-N -1 3 184.220 0.272 10 0 ACAEHM CN1C(=O)c2cc(N)c([O-])cc2C1=O 38866148 571860555 /nfs/dbraw/zinc/86/05/55/571860555.db2.gz ICCSYLMANLHWLE-UHFFFAOYSA-N -1 3 192.174 0.200 10 0 ACAEHM CO[C@@H](C)Cc1ncc(CO)c(=O)[n-]1 300727091 571861117 /nfs/dbraw/zinc/86/11/17/571861117.db2.gz GKBRJMLMOBXERR-LURJTMIESA-N -1 3 198.222 0.252 10 0 ACAEHM O=C(C=CC1CC1)Nc1nnn[n-]1 379366950 571862094 /nfs/dbraw/zinc/86/20/94/571862094.db2.gz UFLJWTUZYRPAJG-ARJAWSKDSA-N -1 3 179.183 0.104 10 0 ACAEHM O=C(C=CC1CC1)Nc1nn[n-]n1 379366950 571862097 /nfs/dbraw/zinc/86/20/97/571862097.db2.gz UFLJWTUZYRPAJG-ARJAWSKDSA-N -1 3 179.183 0.104 10 0 ACAEHM O=C(/C=C\C1CC1)Nc1nn[n-]n1 379366950 571862098 /nfs/dbraw/zinc/86/20/98/571862098.db2.gz UFLJWTUZYRPAJG-ARJAWSKDSA-N -1 3 179.183 0.104 10 0 ACAEHM COC(=O)C(=O)c1cccc([O-])c1 138999357 571862714 /nfs/dbraw/zinc/86/27/14/571862714.db2.gz ZWXMDALGWNTDDR-UHFFFAOYSA-N -1 3 180.159 0.748 10 0 ACAEHM CCCCNc1nc(N)cc(=O)[n-]1 139016250 571863203 /nfs/dbraw/zinc/86/32/03/571863203.db2.gz JUGRUTFHYUNVIW-UHFFFAOYSA-N -1 3 182.227 0.564 10 0 ACAEHM O=c1[n-]c(=O)c(C=C(F)F)c[nH]1 29252932 571863647 /nfs/dbraw/zinc/86/36/47/571863647.db2.gz MTVYCQRTJGOGED-UHFFFAOYSA-N -1 3 174.106 0.301 10 0 ACAEHM CC[C@H]1CO[C@H](CC(=O)[O-])CN1 29333996 571864096 /nfs/dbraw/zinc/86/40/96/571864096.db2.gz HVQPRKAGYIETEV-NKWVEPMBSA-N -1 3 173.212 0.228 10 0 ACAEHM CC(C)CNCc1cnc(N)[n-]c1=O 300735594 571864215 /nfs/dbraw/zinc/86/42/15/571864215.db2.gz KYXDSDFSHCFRSP-UHFFFAOYSA-N -1 3 196.254 0.510 10 0 ACAEHM C[C@@H]1CCc2c(nc(N)[n-]c2=O)C1 38949905 571864945 /nfs/dbraw/zinc/86/49/45/571864945.db2.gz FXZWPEBMCKQVQX-RXMQYKEDSA-N -1 3 179.223 0.477 10 0 ACAEHM CS/C=C\[C@@H](N)C(=O)[O-] 111453400 571865521 /nfs/dbraw/zinc/86/55/21/571865521.db2.gz NWWQPYHAEPXBOB-BLDZNJJUSA-N -1 3 147.199 0.275 10 0 ACAEHM CC[C@@H]1CO[C@H](CC(=O)[O-])CN1 29333991 571865571 /nfs/dbraw/zinc/86/55/71/571865571.db2.gz HVQPRKAGYIETEV-RNFRBKRXSA-N -1 3 173.212 0.228 10 0 ACAEHM CC[C@H]1CO[C@@H](CC(=O)[O-])CN1 29333986 571865610 /nfs/dbraw/zinc/86/56/10/571865610.db2.gz HVQPRKAGYIETEV-BQBZGAKWSA-N -1 3 173.212 0.228 10 0 ACAEHM CCNCc1cnc(N(C)C)[n-]c1=O 300731104 571865651 /nfs/dbraw/zinc/86/56/51/571865651.db2.gz IQZVJXUEBPQSNV-UHFFFAOYSA-N -1 3 196.254 0.358 10 0 ACAEHM CN(C1CC1)[C@@H]1COC[C@@H]1C(=O)[O-] 234256876 571865743 /nfs/dbraw/zinc/86/57/43/571865743.db2.gz ISQCBXQXVOWQEE-JGVFFNPUSA-N -1 3 185.223 0.180 10 0 ACAEHM O=S(=O)([N-]O)c1cccs1 38973481 571865995 /nfs/dbraw/zinc/86/59/95/571865995.db2.gz MUGHVNGHXZSKPS-UHFFFAOYSA-N -1 3 179.222 0.416 10 0 ACAEHM C[C@H]1CCc2c(nc(N)[n-]c2=O)C1 38949907 571866102 /nfs/dbraw/zinc/86/61/02/571866102.db2.gz FXZWPEBMCKQVQX-YFKPBYRVSA-N -1 3 179.223 0.477 10 0 ACAEHM O=Cc1cc(-n2ncnn2)ccc1[O-] 38950468 571866696 /nfs/dbraw/zinc/86/66/96/571866696.db2.gz LDMWCTPAPBSAPI-UHFFFAOYSA-N -1 3 190.162 0.180 10 0 ACAEHM CCOCCc1ncc(CO)c(=O)[n-]1 300733261 571867129 /nfs/dbraw/zinc/86/71/29/571867129.db2.gz JUGNJKJTGBPOLB-UHFFFAOYSA-N -1 3 198.222 0.254 10 0 ACAEHM CN(N)c1[nH]c(=S)nc2nc[n-]c12 139031249 571867882 /nfs/dbraw/zinc/86/78/82/571867882.db2.gz FABHPBUKYDZYNQ-UHFFFAOYSA-N -1 3 196.239 0.325 10 0 ACAEHM NC(=O)c1cc([O-])ccc1NC=O 139023637 571868478 /nfs/dbraw/zinc/86/84/78/571868478.db2.gz OZZQEKXRNJHUPY-UHFFFAOYSA-N -1 3 180.163 0.059 10 0 ACAEHM CN(C1CC1)[C@H]1COC[C@@H]1C(=O)[O-] 234258748 571868496 /nfs/dbraw/zinc/86/84/96/571868496.db2.gz ISQCBXQXVOWQEE-YUMQZZPRSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1CNc2nc(N)[n-]c(=O)c2[C@H]1C 39018166 571869881 /nfs/dbraw/zinc/86/98/81/571869881.db2.gz VSZJUEVTGYHDOD-UHNVWZDZSA-N -1 3 194.238 0.517 10 0 ACAEHM C[C@@H]1c2c(nc(N)[n-]c2=O)NC[C@@H]1C 39018167 571870214 /nfs/dbraw/zinc/87/02/14/571870214.db2.gz VSZJUEVTGYHDOD-WHFBIAKZSA-N -1 3 194.238 0.517 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1c[nH]nc1Cl 214580340 571870427 /nfs/dbraw/zinc/87/04/27/571870427.db2.gz QDWPWVDNEBMLSG-BYPYZUCNSA-N -1 3 189.602 0.538 10 0 ACAEHM COCCCc1ncc(CO)c(=O)[n-]1 300740068 571870453 /nfs/dbraw/zinc/87/04/53/571870453.db2.gz MXRFRHJAUCDWHQ-UHFFFAOYSA-N -1 3 198.222 0.254 10 0 ACAEHM Nc1[nH][n-]c(=O)c1-c1cccnc1 144902447 571870578 /nfs/dbraw/zinc/87/05/78/571870578.db2.gz BCYXJRSXSLQUEY-UHFFFAOYSA-N -1 3 176.179 0.760 10 0 ACAEHM O=C([O-])CCNCc1ccno1 35386976 571870852 /nfs/dbraw/zinc/87/08/52/571870852.db2.gz BNRQVNGEUANQKI-UHFFFAOYSA-N -1 3 170.168 0.239 10 0 ACAEHM Cc1cc([O-])c2c(=O)c(=O)c2c1 6484758 571870891 /nfs/dbraw/zinc/87/08/91/571870891.db2.gz GSRMOOXOENXWTH-UHFFFAOYSA-N -1 3 162.144 0.450 10 0 ACAEHM Cc1cc2c(=O)c([O-])c-2c(=O)c1 6484758 571870893 /nfs/dbraw/zinc/87/08/93/571870893.db2.gz GSRMOOXOENXWTH-UHFFFAOYSA-N -1 3 162.144 0.450 10 0 ACAEHM C[C@H]1CNc2nc(N)[n-]c(=O)c2[C@@H]1C 39018165 571871348 /nfs/dbraw/zinc/87/13/48/571871348.db2.gz VSZJUEVTGYHDOD-CRCLSJGQSA-N -1 3 194.238 0.517 10 0 ACAEHM N[C@H](CC(=O)[O-])c1c[nH]nc1Cl 214580287 571871366 /nfs/dbraw/zinc/87/13/66/571871366.db2.gz QDWPWVDNEBMLSG-SCSAIBSYSA-N -1 3 189.602 0.538 10 0 ACAEHM CCCNCc1cnc(NC)[n-]c1=O 300742515 571871681 /nfs/dbraw/zinc/87/16/81/571871681.db2.gz NTYYTNNWGMAEJM-UHFFFAOYSA-N -1 3 196.254 0.724 10 0 ACAEHM C[C@@H]1CNc2nc(N)[n-]c(=O)c2[C@@H]1C 39018164 571871704 /nfs/dbraw/zinc/87/17/04/571871704.db2.gz VSZJUEVTGYHDOD-RFZPGFLSSA-N -1 3 194.238 0.517 10 0 ACAEHM C[C@@H](C(=O)[O-])n1cccc1CN 39058703 571873656 /nfs/dbraw/zinc/87/36/56/571873656.db2.gz TWMNPOKXPYZGGD-LURJTMIESA-N -1 3 168.196 0.592 10 0 ACAEHM CCOCCc1ncc(N)c(=O)[n-]1 300747474 571873813 /nfs/dbraw/zinc/87/38/13/571873813.db2.gz PQFXKFBZJQYWQD-UHFFFAOYSA-N -1 3 183.211 0.343 10 0 ACAEHM Cc1cc(Cl)[n-]c(=O)n1 39052124 571873878 /nfs/dbraw/zinc/87/38/78/571873878.db2.gz XXRANIZVRMJFTH-UHFFFAOYSA-N -1 3 144.561 0.732 10 0 ACAEHM COC[C@@H](C)Oc1cc(=O)[n-]cn1 234674134 571874150 /nfs/dbraw/zinc/87/41/50/571874150.db2.gz LKVRLCFXVNUYGG-ZCFIWIBFSA-N -1 3 184.195 0.184 10 0 ACAEHM C[C@@H]1C[C@@H](C)C(=C[O-])C(=O)O1 39062897 571875388 /nfs/dbraw/zinc/87/53/88/571875388.db2.gz XWDQWTCDWFFYJL-QYNIQEEDSA-N -1 3 156.181 0.773 10 0 ACAEHM C[C@H]1C[C@@H](C)OC(=O)C1=C[O-] 39062899 571875623 /nfs/dbraw/zinc/87/56/23/571875623.db2.gz XWDQWTCDWFFYJL-XVMARJQXSA-N -1 3 156.181 0.773 10 0 ACAEHM COCCOc1cc(=O)[n-]c(C)n1 234681938 571875736 /nfs/dbraw/zinc/87/57/36/571875736.db2.gz DWFZOLDGGQKPPG-UHFFFAOYSA-N -1 3 184.195 0.516 10 0 ACAEHM O=Cc1nc2ccc([O-])cc2c(=O)[nH]1 214586096 571876287 /nfs/dbraw/zinc/87/62/87/571876287.db2.gz ZUIHDLVYGMINKW-UHFFFAOYSA-N -1 3 190.158 0.441 10 0 ACAEHM NC(=O)CNCc1ccc([O-])cc1F 404127956 571876614 /nfs/dbraw/zinc/87/66/14/571876614.db2.gz RCIXAQLJGPXSHB-UHFFFAOYSA-N -1 3 198.197 0.106 10 0 ACAEHM COC[C@@H](C)Oc1ncc[n-]c1=O 234681410 571876657 /nfs/dbraw/zinc/87/66/57/571876657.db2.gz PSYFYCMUIYWVPJ-ZCFIWIBFSA-N -1 3 184.195 0.184 10 0 ACAEHM Cn1c(=S)[n-]c2[nH]cnc2c1=O 6909051 571876861 /nfs/dbraw/zinc/87/68/61/571876861.db2.gz DHBWRFRROOLLSQ-UHFFFAOYSA-N -1 3 182.208 0.319 10 0 ACAEHM COC[C@@H](C)Oc1cc(=O)[n-]c(C)n1 234675730 571877111 /nfs/dbraw/zinc/87/71/11/571877111.db2.gz MWRLLPXJXVDCPA-ZCFIWIBFSA-N -1 3 198.222 0.904 10 0 ACAEHM CCc1nc(C(C)=O)cc(=O)[n-]1 39071981 571877758 /nfs/dbraw/zinc/87/77/58/571877758.db2.gz IMXDSPQASLOJHB-UHFFFAOYSA-N -1 3 166.180 0.535 10 0 ACAEHM S=C1[N-]CCC12OCCCO2 205647619 571879545 /nfs/dbraw/zinc/87/95/45/571879545.db2.gz FYCBXNHYFCYYFK-UHFFFAOYSA-N -1 3 173.237 0.440 10 0 ACAEHM Cc1ccc([O-])c(C(N)=O)n1 39064824 571880371 /nfs/dbraw/zinc/88/03/71/571880371.db2.gz HYZNHIZBFHIYOP-UHFFFAOYSA-N -1 3 152.153 0.195 10 0 ACAEHM CCNCc1ncccc1C(=O)[O-] 300755690 571883342 /nfs/dbraw/zinc/88/33/42/571883342.db2.gz LYNHTWWJJVGIMX-UHFFFAOYSA-N -1 3 180.207 0.889 10 0 ACAEHM CCCc1cnc[n-]c1=O 39053418 571886871 /nfs/dbraw/zinc/88/68/71/571886871.db2.gz XLOROFRHZQHEHT-UHFFFAOYSA-N -1 3 138.170 0.722 10 0 ACAEHM Cc1nc(C(C)C)c(N)c(=O)[n-]1 39104187 571889591 /nfs/dbraw/zinc/88/95/91/571889591.db2.gz OJMIXVROUQCJCS-UHFFFAOYSA-N -1 3 167.212 0.784 10 0 ACAEHM CC[C@@](C)(CO)[N-]c1nc(C)no1 233952984 571889897 /nfs/dbraw/zinc/88/98/97/571889897.db2.gz UOERSHCXFGLVMO-QMMMGPOBSA-N -1 3 185.227 0.951 10 0 ACAEHM CCOC(CN([O-])C(N)=O)OCC 196390939 571891017 /nfs/dbraw/zinc/89/10/17/571891017.db2.gz DNVQAEZTULLJMF-UHFFFAOYSA-N -1 3 192.215 0.155 10 0 ACAEHM Cc1nc2noc(C)c2c(=O)[n-]1 39113217 571891427 /nfs/dbraw/zinc/89/14/27/571891427.db2.gz GDMPIUPDHAPENB-UHFFFAOYSA-N -1 3 165.152 0.528 10 0 ACAEHM CCO[C@H]1C[C@@H](C(=O)[O-])N(C)C1 39116112 571891493 /nfs/dbraw/zinc/89/14/93/571891493.db2.gz ZNJQFKPJHLPEDX-BQBZGAKWSA-N -1 3 173.212 0.180 10 0 ACAEHM C[C@H]1NCCc2c1o[n-]c2=O 39112929 571891528 /nfs/dbraw/zinc/89/15/28/571891528.db2.gz RYLYKHOOXLZCPM-SCSAIBSYSA-N -1 3 154.169 0.587 10 0 ACAEHM CCn1cc(-c2cc(=O)[n-]cn2)cn1 234261465 571891548 /nfs/dbraw/zinc/89/15/48/571891548.db2.gz VQGCZZKFRONHCL-UHFFFAOYSA-N -1 3 190.206 0.653 10 0 ACAEHM C[C@@H]1NCCc2c1o[n-]c2=O 39112930 571891870 /nfs/dbraw/zinc/89/18/70/571891870.db2.gz RYLYKHOOXLZCPM-BYPYZUCNSA-N -1 3 154.169 0.587 10 0 ACAEHM C[C@@H]1Cc2c(o[n-]c2=O)CN1 39112927 571892394 /nfs/dbraw/zinc/89/23/94/571892394.db2.gz ZSWCLGLPJOIUSB-SCSAIBSYSA-N -1 3 154.169 0.414 10 0 ACAEHM C[C@H](CC(=O)[O-])NCc1cccnn1 235415838 571892618 /nfs/dbraw/zinc/89/26/18/571892618.db2.gz FVQGQHWUTMILHY-SSDOTTSWSA-N -1 3 195.222 0.429 10 0 ACAEHM C[C@H](CC(=O)[O-])NCc1ccncn1 235415882 571892700 /nfs/dbraw/zinc/89/27/00/571892700.db2.gz CLOWKNHZKPNTTC-SSDOTTSWSA-N -1 3 195.222 0.429 10 0 ACAEHM COC[C@@H]1CCCN(/C=C/C(=O)[O-])C1 300056485 571893287 /nfs/dbraw/zinc/89/32/87/571893287.db2.gz LLPMPHQGRGLNJN-OTQAPUNGSA-N -1 3 199.250 0.943 10 0 ACAEHM C[C@H]1Cc2c(o[n-]c2=O)CN1 39112928 571893371 /nfs/dbraw/zinc/89/33/71/571893371.db2.gz ZSWCLGLPJOIUSB-BYPYZUCNSA-N -1 3 154.169 0.414 10 0 ACAEHM CC(C)CCOC(=O)c1nnc(N)[n-]1 39084613 571894773 /nfs/dbraw/zinc/89/47/73/571894773.db2.gz HXAURIVGOPYSPI-UHFFFAOYSA-N -1 3 198.226 0.590 10 0 ACAEHM CC(C)CCOC(=O)c1n[n-]c(N)n1 39084613 571894777 /nfs/dbraw/zinc/89/47/77/571894777.db2.gz HXAURIVGOPYSPI-UHFFFAOYSA-N -1 3 198.226 0.590 10 0 ACAEHM CC(C)CCOC(=O)c1nc(N)n[n-]1 39084613 571894781 /nfs/dbraw/zinc/89/47/81/571894781.db2.gz HXAURIVGOPYSPI-UHFFFAOYSA-N -1 3 198.226 0.590 10 0 ACAEHM CCCNC(=S)[N-]C(=O)OC 196398099 571894984 /nfs/dbraw/zinc/89/49/84/571894984.db2.gz XVYILQXTMBMIBQ-UHFFFAOYSA-N -1 3 176.241 0.627 10 0 ACAEHM CC/C=C\[S@@](=O)C[C@H](N)C(=O)[O-] 687727502 571895208 /nfs/dbraw/zinc/89/52/08/571895208.db2.gz SNXJMSVHWSIWAN-AVEVWGRHSA-N -1 3 191.252 0.071 10 0 ACAEHM CCCC[C@H](F)[C@H](N)C(=O)[O-] 39058384 571896165 /nfs/dbraw/zinc/89/61/65/571896165.db2.gz PNQMPJSBZXUFMS-WDSKDSINSA-N -1 3 163.192 0.927 10 0 ACAEHM CCCC[C@H](F)[C@@H](N)C(=O)[O-] 39058383 571896535 /nfs/dbraw/zinc/89/65/35/571896535.db2.gz PNQMPJSBZXUFMS-NTSWFWBYSA-N -1 3 163.192 0.927 10 0 ACAEHM C[C@@H](O[C@H]1CCCN(C)C1)C(=O)[O-] 8216028 571896912 /nfs/dbraw/zinc/89/69/12/571896912.db2.gz AGQYERDKINVZII-SFYZADRCSA-N -1 3 187.239 0.570 10 0 ACAEHM C[C@@H](O[C@@H]1CCCN(C)C1)C(=O)[O-] 8216023 571896979 /nfs/dbraw/zinc/89/69/79/571896979.db2.gz AGQYERDKINVZII-HTQZYQBOSA-N -1 3 187.239 0.570 10 0 ACAEHM C[C@H](O[C@H]1CCCN(C)C1)C(=O)[O-] 8216025 571898312 /nfs/dbraw/zinc/89/83/12/571898312.db2.gz AGQYERDKINVZII-YUMQZZPRSA-N -1 3 187.239 0.570 10 0 ACAEHM COC(=O)[C@@H](C)c1cnn[n-]1 205515649 571898426 /nfs/dbraw/zinc/89/84/26/571898426.db2.gz FGOCKRWVJJKJBC-BYPYZUCNSA-N -1 3 155.157 0.081 10 0 ACAEHM COC(=O)[C@@H](C)c1c[n-]nn1 205515649 571898427 /nfs/dbraw/zinc/89/84/27/571898427.db2.gz FGOCKRWVJJKJBC-BYPYZUCNSA-N -1 3 155.157 0.081 10 0 ACAEHM COC(=O)[C@@H](C)c1cn[n-]n1 205515649 571898430 /nfs/dbraw/zinc/89/84/30/571898430.db2.gz FGOCKRWVJJKJBC-BYPYZUCNSA-N -1 3 155.157 0.081 10 0 ACAEHM C[C@H](O[C@@H]1CCCN(C)C1)C(=O)[O-] 8216020 571898794 /nfs/dbraw/zinc/89/87/94/571898794.db2.gz AGQYERDKINVZII-JGVFFNPUSA-N -1 3 187.239 0.570 10 0 ACAEHM CC[C@](C)(OC)[C@H](N)C(=O)[O-] 39135613 571899118 /nfs/dbraw/zinc/89/91/18/571899118.db2.gz KPIXLPPFVSFATP-VDTYLAMSSA-N -1 3 161.201 0.213 10 0 ACAEHM CSc1ncnc2[n-]c[n+]([O-])c12 687727919 571899249 /nfs/dbraw/zinc/89/92/49/571899249.db2.gz IQKWFJQVHHSYQR-UHFFFAOYSA-N -1 3 182.208 0.313 10 0 ACAEHM [O-]c1cccc2ncc(CO)nc12 39134440 571899951 /nfs/dbraw/zinc/89/99/51/571899951.db2.gz VLYWSSHNEUVYRZ-UHFFFAOYSA-N -1 3 176.175 0.828 10 0 ACAEHM CC[C@@](C)(OC)[C@H](N)C(=O)[O-] 39135614 571900060 /nfs/dbraw/zinc/90/00/60/571900060.db2.gz KPIXLPPFVSFATP-IYSWYEEDSA-N -1 3 161.201 0.213 10 0 ACAEHM Cc1nc2nc(=O)[n-]c(C)c2[nH]1 39132889 571900072 /nfs/dbraw/zinc/90/00/72/571900072.db2.gz RSFAWEORRXJPGQ-UHFFFAOYSA-N -1 3 164.168 0.675 10 0 ACAEHM CC[C@](C)(OC)[C@@H](N)C(=O)[O-] 39135576 571900423 /nfs/dbraw/zinc/90/04/23/571900423.db2.gz KPIXLPPFVSFATP-FSPLSTOPSA-N -1 3 161.201 0.213 10 0 ACAEHM O=c1cccc2n(O)[n-]cc1-2 39133728 571901113 /nfs/dbraw/zinc/90/11/13/571901113.db2.gz GUGUKNOBBOTKIQ-UHFFFAOYSA-N -1 3 150.137 0.979 10 0 ACAEHM [O-]c1cccc2c1cnn2O 39133728 571901114 /nfs/dbraw/zinc/90/11/14/571901114.db2.gz GUGUKNOBBOTKIQ-UHFFFAOYSA-N -1 3 150.137 0.979 10 0 ACAEHM [O-]n1ncc2ccc(O)cc21 39133727 571901120 /nfs/dbraw/zinc/90/11/20/571901120.db2.gz SRWTZNZVRJVIGG-UHFFFAOYSA-N -1 3 150.137 0.979 10 0 ACAEHM NCc1cc(C(=O)[O-])ccc1N 39147648 571902390 /nfs/dbraw/zinc/90/23/90/571902390.db2.gz ULWVTFNWRFAVAZ-UHFFFAOYSA-N -1 3 166.180 0.426 10 0 ACAEHM O=C1[N-]C(=O)[C@H](C2=CC=CC2)N1 39132875 571901592 /nfs/dbraw/zinc/90/15/92/571901592.db2.gz GKHUZZMHVJGISX-LURJTMIESA-N -1 3 164.164 0.081 10 0 ACAEHM CC(C)COc1cc(=O)[n-]c(=O)[nH]1 8729034 571902518 /nfs/dbraw/zinc/90/25/18/571902518.db2.gz GOHVVSNFFIGQJJ-UHFFFAOYSA-N -1 3 184.195 0.098 10 0 ACAEHM CCS(=O)(=O)c1c[n-]c(C)n1 39147857 571903859 /nfs/dbraw/zinc/90/38/59/571903859.db2.gz BSUPAJYKLUZAMI-UHFFFAOYSA-N -1 3 174.225 0.512 10 0 ACAEHM CCOC[N-]c1nncs1 39140572 571904029 /nfs/dbraw/zinc/90/40/29/571904029.db2.gz PBZQJTUHJHITIP-UHFFFAOYSA-N -1 3 159.214 0.944 10 0 ACAEHM O=c1nc([O-])oc(-c2ccccc2)n1 39140520 571904074 /nfs/dbraw/zinc/90/40/74/571904074.db2.gz CZLSHSVOTZSUFF-UHFFFAOYSA-N -1 3 190.158 0.390 10 0 ACAEHM O=c1nc(-c2ccccc2)oc(=O)[n-]1 39140520 571904079 /nfs/dbraw/zinc/90/40/79/571904079.db2.gz CZLSHSVOTZSUFF-UHFFFAOYSA-N -1 3 190.158 0.390 10 0 ACAEHM O=c1nc([O-])nc(-c2ccccc2)o1 39140520 571904082 /nfs/dbraw/zinc/90/40/82/571904082.db2.gz CZLSHSVOTZSUFF-UHFFFAOYSA-N -1 3 190.158 0.390 10 0 ACAEHM O=C1[N-]C(=O)O[C@H](C(F)(F)F)N1 39140523 571904204 /nfs/dbraw/zinc/90/42/04/571904204.db2.gz NJGNOVXRMLZTSC-PVQJCKRUSA-N -1 3 184.073 0.529 10 0 ACAEHM O=C1[N-][C@@H](C(F)(F)F)OC(=O)N1 39140523 571904201 /nfs/dbraw/zinc/90/42/01/571904201.db2.gz NJGNOVXRMLZTSC-PVQJCKRUSA-N -1 3 184.073 0.529 10 0 ACAEHM Cc1c(-c2ccnn2C)nc[n-]c1=O 687880144 571904506 /nfs/dbraw/zinc/90/45/06/571904506.db2.gz XBTMYUOUXWMPIF-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM O=C([O-])c1c[n-][n+](=O)c2ccccc12 687728408 571905085 /nfs/dbraw/zinc/90/50/85/571905085.db2.gz KKYVKANXXXVHBX-UHFFFAOYSA-O -1 3 191.166 0.781 10 0 ACAEHM C/C=C\C[C@@H](C)[C@H](O)[C@@H](N)C(=O)[O-] 687728851 571905221 /nfs/dbraw/zinc/90/52/21/571905221.db2.gz RPALEGQGCGCFCX-KHBUZFMXSA-N -1 3 187.239 0.362 10 0 ACAEHM COCCCc1ncc(N)c(=O)[n-]1 300767470 571906600 /nfs/dbraw/zinc/90/66/00/571906600.db2.gz YQTILJCAPUYJKA-UHFFFAOYSA-N -1 3 183.211 0.343 10 0 ACAEHM Cc1nc2s[n-]c(C)c-2c(=O)n1 39191806 571907161 /nfs/dbraw/zinc/90/71/61/571907161.db2.gz SUGPWQSEQTWLSH-UHFFFAOYSA-N -1 3 181.220 0.996 10 0 ACAEHM N[C@H](CC1CC1)C(=O)[N-]OCC1CC1 711175495 571907586 /nfs/dbraw/zinc/90/75/86/571907586.db2.gz ZGCZXKMGRWHQCY-SECBINFHSA-N -1 3 198.266 0.572 10 0 ACAEHM O=C1CN(c2ccccc2O)C(=O)[N-]1 39185447 571907825 /nfs/dbraw/zinc/90/78/25/571907825.db2.gz GXWGPKPOFOPWAE-UHFFFAOYSA-N -1 3 192.174 0.448 10 0 ACAEHM Cc1nc(N(C)CCCO)cc(=O)[n-]1 300765804 571907834 /nfs/dbraw/zinc/90/78/34/571907834.db2.gz BQPDUXSUICJNHH-UHFFFAOYSA-N -1 3 197.238 0.309 10 0 ACAEHM NC(=O)CCc1ncccc1[O-] 39184826 571908539 /nfs/dbraw/zinc/90/85/39/571908539.db2.gz HMDQYWHTMKHBGY-UHFFFAOYSA-N -1 3 166.180 0.205 10 0 ACAEHM Cn1cnc([S-])cc1=O 39204803 571910543 /nfs/dbraw/zinc/91/05/43/571910543.db2.gz GQYZWTLFEQXJSD-UHFFFAOYSA-N -1 3 142.183 0.855 10 0 ACAEHM Cn1cnc(=S)cc1[O-] 39204803 571910546 /nfs/dbraw/zinc/91/05/46/571910546.db2.gz GQYZWTLFEQXJSD-UHFFFAOYSA-N -1 3 142.183 0.855 10 0 ACAEHM C[C@H](CN/C=C/C(=O)[O-])N(C)C 235455905 571910665 /nfs/dbraw/zinc/91/06/65/571910665.db2.gz CULQBWJGGITFSA-SMMXGFFBSA-N -1 3 172.228 0.124 10 0 ACAEHM CCn1c(=O)[n-]c(=O)c2c(C)onc21 39216819 571910862 /nfs/dbraw/zinc/91/08/62/571910862.db2.gz VZYANGXJYNTVLD-UHFFFAOYSA-N -1 3 195.178 0.006 10 0 ACAEHM C[C@H](CNCc1cccnn1)C(=O)[O-] 235453910 571913186 /nfs/dbraw/zinc/91/31/86/571913186.db2.gz MZMZLIXCVDXGLW-SSDOTTSWSA-N -1 3 195.222 0.287 10 0 ACAEHM C[C@H](F)[C@@](C)(N)C(=O)[O-] 39072761 571913254 /nfs/dbraw/zinc/91/32/54/571913254.db2.gz QWJRVLSGBHODPU-WVZVXSGGSA-N -1 3 135.138 0.146 10 0 ACAEHM C[C@H](CO)NCc1occc1C(=O)[O-] 235453073 571913766 /nfs/dbraw/zinc/91/37/66/571913766.db2.gz KLFHBSMIAATOMU-ZCFIWIBFSA-N -1 3 199.206 0.448 10 0 ACAEHM CSc1c(C)[nH]c(=O)[n-]c1=O 39243799 571914727 /nfs/dbraw/zinc/91/47/27/571914727.db2.gz AEZMYFKTMFGKCD-UHFFFAOYSA-N -1 3 172.209 0.094 10 0 ACAEHM Cc1cc(=O)[nH]c2c1c(=O)[n-]n2C 39243860 571915470 /nfs/dbraw/zinc/91/54/70/571915470.db2.gz CBAPYUSJCOEJNJ-UHFFFAOYSA-N -1 3 179.179 0.276 10 0 ACAEHM CC(=O)c1[n-]nnc1C(C)(C)O 39239132 571915735 /nfs/dbraw/zinc/91/57/35/571915735.db2.gz MWIHVBIOGHIQRO-UHFFFAOYSA-N -1 3 169.184 0.235 10 0 ACAEHM CC(=O)c1nn[n-]c1C(C)(C)O 39239132 571915736 /nfs/dbraw/zinc/91/57/36/571915736.db2.gz MWIHVBIOGHIQRO-UHFFFAOYSA-N -1 3 169.184 0.235 10 0 ACAEHM CC(=O)c1n[n-]nc1C(C)(C)O 39239132 571915738 /nfs/dbraw/zinc/91/57/38/571915738.db2.gz MWIHVBIOGHIQRO-UHFFFAOYSA-N -1 3 169.184 0.235 10 0 ACAEHM Cc1[n-]c(=O)nc2c(O)cccc12 39239280 571915779 /nfs/dbraw/zinc/91/57/79/571915779.db2.gz HGILBKBKRPCILM-UHFFFAOYSA-N -1 3 176.175 0.937 10 0 ACAEHM CCCSc1c[nH]c(=O)[n-]c1=O 39243789 571915833 /nfs/dbraw/zinc/91/58/33/571915833.db2.gz UPBIRWIJXLAXBK-UHFFFAOYSA-N -1 3 186.236 0.565 10 0 ACAEHM CCSc1c(C)[nH]c(=O)[n-]c1=O 39243795 571915914 /nfs/dbraw/zinc/91/59/14/571915914.db2.gz PRPHLSSVBKLZPG-UHFFFAOYSA-N -1 3 186.236 0.484 10 0 ACAEHM COC1CC(N[C@@H](C)c2nn[n-]n2)C1 234734443 571916127 /nfs/dbraw/zinc/91/61/27/571916127.db2.gz OIZJOCFVEPYEJF-VTSJMVTISA-N -1 3 197.242 0.028 10 0 ACAEHM COC1CC(N[C@@H](C)c2nnn[n-]2)C1 234734443 571916130 /nfs/dbraw/zinc/91/61/30/571916130.db2.gz OIZJOCFVEPYEJF-VTSJMVTISA-N -1 3 197.242 0.028 10 0 ACAEHM CN1CC[C@H](/C=C(/F)C(=O)[O-])C1 687679451 571916457 /nfs/dbraw/zinc/91/64/57/571916457.db2.gz VIHWBWLTZMKTSB-LTYDNXFVSA-N -1 3 173.187 0.876 10 0 ACAEHM C[C@H](CNCc1ccncn1)C(=O)[O-] 235458412 571916533 /nfs/dbraw/zinc/91/65/33/571916533.db2.gz DENMGTUWNRDSEL-SSDOTTSWSA-N -1 3 195.222 0.287 10 0 ACAEHM C[C@H](CN1CCCC1)N/C=C/C(=O)[O-] 235460562 571916976 /nfs/dbraw/zinc/91/69/76/571916976.db2.gz ZBANEWCUERUXAI-XNPJLODASA-N -1 3 198.266 0.659 10 0 ACAEHM CCCCOC([O-])=NC(N)=S 39257762 571917226 /nfs/dbraw/zinc/91/72/26/571917226.db2.gz IXLUWWMEYGVLGA-UHFFFAOYSA-N -1 3 176.241 0.756 10 0 ACAEHM CCCCOC(=O)[N-]C(N)=S 39257762 571917227 /nfs/dbraw/zinc/91/72/27/571917227.db2.gz IXLUWWMEYGVLGA-UHFFFAOYSA-N -1 3 176.241 0.756 10 0 ACAEHM O=C1c2cccc([O-])c2C[C@@H]1O 139304066 571918050 /nfs/dbraw/zinc/91/80/50/571918050.db2.gz UPCJGOVCWPQBCT-QMMMGPOBSA-N -1 3 164.160 0.492 10 0 ACAEHM O=C1c2cccc([O-])c2C[C@H]1O 139304192 571918450 /nfs/dbraw/zinc/91/84/50/571918450.db2.gz UPCJGOVCWPQBCT-MRVPVSSYSA-N -1 3 164.160 0.492 10 0 ACAEHM CN1CC[C@@H](/C=C(/F)C(=O)[O-])C1 687679452 571918663 /nfs/dbraw/zinc/91/86/63/571918663.db2.gz VIHWBWLTZMKTSB-PDKRUMACSA-N -1 3 173.187 0.876 10 0 ACAEHM Cc1occc1-c1c[nH]c(=O)[n-]c1=O 39276375 571918748 /nfs/dbraw/zinc/91/87/48/571918748.db2.gz POKFDHCNCABSLM-UHFFFAOYSA-N -1 3 192.174 0.632 10 0 ACAEHM COC(=O)Nc1nnc(SC)[n-]1 39278293 571919394 /nfs/dbraw/zinc/91/93/94/571919394.db2.gz IJCSJGITKZNTKI-UHFFFAOYSA-N -1 3 188.212 0.705 10 0 ACAEHM COC(=O)Nc1nc(SC)n[n-]1 39278293 571919397 /nfs/dbraw/zinc/91/93/97/571919397.db2.gz IJCSJGITKZNTKI-UHFFFAOYSA-N -1 3 188.212 0.705 10 0 ACAEHM COC(=O)Nc1n[n-]c(SC)n1 39278293 571919399 /nfs/dbraw/zinc/91/93/99/571919399.db2.gz IJCSJGITKZNTKI-UHFFFAOYSA-N -1 3 188.212 0.705 10 0 ACAEHM CN(C)c1ccc2c(c1)C(=O)[N-]C2=O 39271219 571919863 /nfs/dbraw/zinc/91/98/63/571919863.db2.gz PUXKVTSJYZJFRZ-UHFFFAOYSA-N -1 3 190.202 0.636 10 0 ACAEHM C[C@@H](O)NC(=O)c1ccccc1[O-] 139417183 571919792 /nfs/dbraw/zinc/91/97/92/571919792.db2.gz FWGFWDQVWSGXPN-ZCFIWIBFSA-N -1 3 181.191 0.460 10 0 ACAEHM CC(=O)[N-]C(=O)c1ccccn1 39274325 571920352 /nfs/dbraw/zinc/92/03/52/571920352.db2.gz NDZZRJKQZVYJLY-UHFFFAOYSA-N -1 3 164.164 0.358 10 0 ACAEHM C[C@H](O)NC(=O)c1ccccc1[O-] 139417041 571920592 /nfs/dbraw/zinc/92/05/92/571920592.db2.gz FWGFWDQVWSGXPN-LURJTMIESA-N -1 3 181.191 0.460 10 0 ACAEHM C[C@H](CN(C)C)N/C=C/C(=O)[O-] 235469553 571920519 /nfs/dbraw/zinc/92/05/19/571920519.db2.gz GFDDUKLCPHYXAC-SMMXGFFBSA-N -1 3 172.228 0.124 10 0 ACAEHM CCOC(=O)Nc1cc(=O)[n-]c(=O)[nH]1 39279450 571920572 /nfs/dbraw/zinc/92/05/72/571920572.db2.gz RCSUJAUCCRMJMQ-UHFFFAOYSA-N -1 3 199.166 0.044 10 0 ACAEHM CCON=C([O-])OC 39275973 571920609 /nfs/dbraw/zinc/92/06/09/571920609.db2.gz QPJANUYQUVTYKV-UHFFFAOYSA-N -1 3 119.120 0.294 10 0 ACAEHM CCO[N-]C(=O)OC 39275973 571920612 /nfs/dbraw/zinc/92/06/12/571920612.db2.gz QPJANUYQUVTYKV-UHFFFAOYSA-N -1 3 119.120 0.294 10 0 ACAEHM CN(C)Cc1ncncc1[O-] 39338678 571921077 /nfs/dbraw/zinc/92/10/77/571921077.db2.gz RAQBEWWYTDYSEP-UHFFFAOYSA-N -1 3 153.185 0.244 10 0 ACAEHM O=S1(=O)CCc2c([O-])cccc21 39343485 571922211 /nfs/dbraw/zinc/92/22/11/571922211.db2.gz UTKVSRQZHSFEAS-UHFFFAOYSA-N -1 3 184.216 0.722 10 0 ACAEHM Cc1cc(C2OC(=O)[N-]C2=O)on1 39382386 571924271 /nfs/dbraw/zinc/92/42/71/571924271.db2.gz IKIGHEVZWCLYHB-YFKPBYRVSA-N -1 3 182.135 0.291 10 0 ACAEHM Nc1cc(C(F)(F)F)[n-]c(=O)n1 39392001 571926242 /nfs/dbraw/zinc/92/62/42/571926242.db2.gz XVWMLSJQUMICIO-UHFFFAOYSA-N -1 3 179.101 0.783 10 0 ACAEHM COC[C@H]1CCCN(/C=C/C(=O)[O-])C1 234743674 571926300 /nfs/dbraw/zinc/92/63/00/571926300.db2.gz LLPMPHQGRGLNJN-DNQSNQRASA-N -1 3 199.250 0.943 10 0 ACAEHM NC(=O)NC(=O)Nc1ccccc1[O-] 39407355 571926430 /nfs/dbraw/zinc/92/64/30/571926430.db2.gz PLCSVOYTWXASJM-UHFFFAOYSA-N -1 3 195.178 0.592 10 0 ACAEHM O=c1cc[n-]s1 39393803 571927080 /nfs/dbraw/zinc/92/70/80/571927080.db2.gz JGVJWGNYTIXBSA-UHFFFAOYSA-N -1 3 101.130 0.849 10 0 ACAEHM Nc1ccc([O-])c2c1cc[n-][n+]2=O 687808239 571927936 /nfs/dbraw/zinc/92/79/36/571927936.db2.gz KNRZCKAXDUEQET-UHFFFAOYSA-O -1 3 178.171 0.370 10 0 ACAEHM CC(C)OCCN(C)/C=C/C(=O)[O-] 211589219 571928512 /nfs/dbraw/zinc/92/85/12/571928512.db2.gz NMAMIMPUCKVYOP-SNAWJCMRSA-N -1 3 187.239 0.942 10 0 ACAEHM N[C@@H](/C=C\c1ccccc1O)C(=O)[O-] 687681503 571928544 /nfs/dbraw/zinc/92/85/44/571928544.db2.gz LDOXJHNMHSKEMC-SLGIHZDVSA-N -1 3 193.202 0.817 10 0 ACAEHM N[C@H](C(=O)[O-])C1(F)CCCC1 39422818 571928557 /nfs/dbraw/zinc/92/85/57/571928557.db2.gz BHBOKXQKEZQZKY-RXMQYKEDSA-N -1 3 161.176 0.681 10 0 ACAEHM N[C@H](/C=C\c1ccccc1O)C(=O)[O-] 687681502 571928656 /nfs/dbraw/zinc/92/86/56/571928656.db2.gz LDOXJHNMHSKEMC-RPSMYOMKSA-N -1 3 193.202 0.817 10 0 ACAEHM CSC(=S)[N-]CCN(C)C 39419238 571928801 /nfs/dbraw/zinc/92/88/01/571928801.db2.gz FYPBPGRJBLRXLL-UHFFFAOYSA-N -1 3 178.326 0.786 10 0 ACAEHM CC(=O)NCc1n[n-]c(=S)s1 39475108 571929798 /nfs/dbraw/zinc/92/97/98/571929798.db2.gz RZLQZPMXRKQEPL-UHFFFAOYSA-N -1 3 189.265 0.463 10 0 ACAEHM N[C@@H](C(=O)[O-])C1(F)CCCC1 39422819 571930858 /nfs/dbraw/zinc/93/08/58/571930858.db2.gz BHBOKXQKEZQZKY-YFKPBYRVSA-N -1 3 161.176 0.681 10 0 ACAEHM N[C@H](/C=C\c1ccc(O)cc1)C(=O)[O-] 687681504 571931055 /nfs/dbraw/zinc/93/10/55/571931055.db2.gz VNZIPRUPPSMOJY-JVBZPZKUSA-N -1 3 193.202 0.817 10 0 ACAEHM N[C@@H](/C=C\c1ccc(O)cc1)C(=O)[O-] 687681505 571931546 /nfs/dbraw/zinc/93/15/46/571931546.db2.gz VNZIPRUPPSMOJY-RWIWAZIYSA-N -1 3 193.202 0.817 10 0 ACAEHM Cc1ccc(CNC[C@@H](N)C(=O)[O-])o1 235778413 571933062 /nfs/dbraw/zinc/93/30/62/571933062.db2.gz DMZWMWVSRCSHMI-MRVPVSSYSA-N -1 3 198.222 0.090 10 0 ACAEHM CCC(=O)[N-]C(=O)c1ccccc1N 225811750 571935675 /nfs/dbraw/zinc/93/56/75/571935675.db2.gz VIJNYHMEITYASL-UHFFFAOYSA-N -1 3 192.218 0.935 10 0 ACAEHM O=c1[n-]c(=O)c2c([nH]1)SCCC2 39642177 571936153 /nfs/dbraw/zinc/93/61/53/571936153.db2.gz HTZOMTWGGTUDLU-UHFFFAOYSA-N -1 3 184.220 0.102 10 0 ACAEHM CSc1nnc(NC=O)[n-]1 39648894 571936223 /nfs/dbraw/zinc/93/62/23/571936223.db2.gz MKVJQUYLQWTCPG-UHFFFAOYSA-N -1 3 158.186 0.095 10 0 ACAEHM CSc1n[n-]c(NC=O)n1 39648894 571936224 /nfs/dbraw/zinc/93/62/24/571936224.db2.gz MKVJQUYLQWTCPG-UHFFFAOYSA-N -1 3 158.186 0.095 10 0 ACAEHM CSc1nc(NC=O)n[n-]1 39648894 571936226 /nfs/dbraw/zinc/93/62/26/571936226.db2.gz MKVJQUYLQWTCPG-UHFFFAOYSA-N -1 3 158.186 0.095 10 0 ACAEHM CNC(=O)/C=C\c1cncc([O-])c1 379401935 571937919 /nfs/dbraw/zinc/93/79/19/571937919.db2.gz LWDUFCVQVWMXOL-IHWYPQMZSA-N -1 3 178.191 0.546 10 0 ACAEHM CC(C)OC(=O)N([O-])CCN(C)C 39129703 571938507 /nfs/dbraw/zinc/93/85/07/571938507.db2.gz DIBHLICJWOOOQW-UHFFFAOYSA-N -1 3 190.243 0.784 10 0 ACAEHM C[C@H](NCCO)c1ccc(C(=O)[O-])o1 235514174 571938868 /nfs/dbraw/zinc/93/88/68/571938868.db2.gz LGPLCVUOZYGGOX-LURJTMIESA-N -1 3 199.206 0.621 10 0 ACAEHM CCOCCC(=O)[N-]C(=O)OCC 39125978 571939983 /nfs/dbraw/zinc/93/99/83/571939983.db2.gz GZNODBXZDHKIQA-UHFFFAOYSA-N -1 3 189.211 0.686 10 0 ACAEHM C[C@H](NCc1cccnn1)C(=O)[O-] 235509770 571940660 /nfs/dbraw/zinc/94/06/60/571940660.db2.gz BQHGSQKGGWEJGB-LURJTMIESA-N -1 3 181.195 0.039 10 0 ACAEHM Cc1ccc(CNC[C@H](N)C(=O)[O-])o1 235779493 571940956 /nfs/dbraw/zinc/94/09/56/571940956.db2.gz DMZWMWVSRCSHMI-QMMMGPOBSA-N -1 3 198.222 0.090 10 0 ACAEHM CO[N-]C(=O)/C=C1\CCO[C@@H]1C 379328476 571946409 /nfs/dbraw/zinc/94/64/09/571946409.db2.gz PPODBFZNHYWDDT-LUFONEFESA-N -1 3 171.196 0.399 10 0 ACAEHM CCC=CC(=O)Nc1nnn[n-]1 379327425 571946843 /nfs/dbraw/zinc/94/68/43/571946843.db2.gz KQGDQFNCDIZMJV-ARJAWSKDSA-N -1 3 167.172 0.104 10 0 ACAEHM CCC=CC(=O)Nc1nn[n-]n1 379327425 571946845 /nfs/dbraw/zinc/94/68/45/571946845.db2.gz KQGDQFNCDIZMJV-ARJAWSKDSA-N -1 3 167.172 0.104 10 0 ACAEHM CC/C=C\C(=O)Nc1nn[n-]n1 379327425 571946847 /nfs/dbraw/zinc/94/68/47/571946847.db2.gz KQGDQFNCDIZMJV-ARJAWSKDSA-N -1 3 167.172 0.104 10 0 ACAEHM CO[N-]C(=O)/C=C1\CCO[C@H]1C 379328477 571948473 /nfs/dbraw/zinc/94/84/73/571948473.db2.gz PPODBFZNHYWDDT-YXXZKMSWSA-N -1 3 171.196 0.399 10 0 ACAEHM Cc1nc(OCCCO)cc(=O)[n-]1 235791870 571949788 /nfs/dbraw/zinc/94/97/88/571949788.db2.gz CVEMYLXVGJUZNG-UHFFFAOYSA-N -1 3 184.195 0.252 10 0 ACAEHM O=C1CNCc2ccc([O-])cc21 40435220 571951639 /nfs/dbraw/zinc/95/16/39/571951639.db2.gz WVKVYCFFYHEQKZ-UHFFFAOYSA-N -1 3 163.176 0.678 10 0 ACAEHM O=C1[N-]C(=O)[C@]2(CCC[C@@H]2F)N1 140585877 571953658 /nfs/dbraw/zinc/95/36/58/571953658.db2.gz BXJUDABRYKMTEP-MHTLYPKNSA-N -1 3 172.159 0.087 10 0 ACAEHM O=P([O-])([O-])CC1CC[NH2+]CC1 140639638 571954883 /nfs/dbraw/zinc/95/48/83/571954883.db2.gz IQHABJZYPMAOIZ-UHFFFAOYSA-N -1 3 179.156 0.164 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)C[C@H](C)C2 140640754 571955415 /nfs/dbraw/zinc/95/54/15/571955415.db2.gz IVXOYSBSOFBKHL-YFKPBYRVSA-N -1 3 164.208 0.813 10 0 ACAEHM [O-][n+]1ccc(-c2n[nH]c(=S)[n-]2)cc1 687758844 571955971 /nfs/dbraw/zinc/95/59/71/571955971.db2.gz ALZQUOJWPHNSMD-UHFFFAOYSA-N -1 3 194.219 0.394 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)C[C@@H](C)C2 140640906 571956267 /nfs/dbraw/zinc/95/62/67/571956267.db2.gz IVXOYSBSOFBKHL-RXMQYKEDSA-N -1 3 164.208 0.813 10 0 ACAEHM O=c1nnc2cc([O-])ccc2[nH]1 140608008 571956458 /nfs/dbraw/zinc/95/64/58/571956458.db2.gz LZUWXKDKQAQKFK-UHFFFAOYSA-N -1 3 163.136 0.436 10 0 ACAEHM COc1nc(=O)nc([S-])s1 38634600 571956974 /nfs/dbraw/zinc/95/69/74/571956974.db2.gz KLEVLAOKPYVALO-UHFFFAOYSA-N -1 3 176.222 0.569 10 0 ACAEHM COc1nc(=O)[n-]c(=S)s1 38634600 571956976 /nfs/dbraw/zinc/95/69/76/571956976.db2.gz KLEVLAOKPYVALO-UHFFFAOYSA-N -1 3 176.222 0.569 10 0 ACAEHM COc1nc([O-])nc(=S)s1 38634600 571956977 /nfs/dbraw/zinc/95/69/77/571956977.db2.gz KLEVLAOKPYVALO-UHFFFAOYSA-N -1 3 176.222 0.569 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cnn(C(C)C)c1 234470459 571956983 /nfs/dbraw/zinc/95/69/83/571956983.db2.gz DZMYABWKZPWNRM-QMMMGPOBSA-N -1 3 197.238 0.809 10 0 ACAEHM O=c1cc2[nH]cccc-2[n-]c1=O 40829605 571959910 /nfs/dbraw/zinc/95/99/10/571959910.db2.gz JVZDRGNZYCOVSZ-UHFFFAOYSA-N -1 3 162.148 0.629 10 0 ACAEHM CCCCNc1nc[n-]c(=O)c1N 40706671 571962091 /nfs/dbraw/zinc/96/20/91/571962091.db2.gz BZYOOBYETUSNQT-UHFFFAOYSA-N -1 3 182.227 0.564 10 0 ACAEHM CN1C=CC=C(C(=O)[O-])C1 12494485 571962278 /nfs/dbraw/zinc/96/22/78/571962278.db2.gz YCABHAGDPZAUBJ-UHFFFAOYSA-N -1 3 139.154 0.457 10 0 in-vivo ACAEHM O=C([O-])/C=C\CN1CCCC[C@H]1CO 80360311 571962405 /nfs/dbraw/zinc/96/24/05/571962405.db2.gz FLCVHJWFUQEDKM-LVCFMKKZSA-N -1 3 199.250 0.474 10 0 ACAEHM CC(C)C[C@H](C)[C@H](O)[C@@H](N)C(=O)[O-] 300824064 571963934 /nfs/dbraw/zinc/96/39/34/571963934.db2.gz BHBWGGVGIHRSCG-RNJXMRFFSA-N -1 3 189.255 0.441 10 0 ACAEHM CC(C)C[C@H](C)[C@H](O)[C@H](N)C(=O)[O-] 300824062 571964264 /nfs/dbraw/zinc/96/42/64/571964264.db2.gz BHBWGGVGIHRSCG-FXQIFTODSA-N -1 3 189.255 0.441 10 0 ACAEHM CC(C)C[C@H](C)[C@@H](O)[C@@H](N)C(=O)[O-] 300824067 571964650 /nfs/dbraw/zinc/96/46/50/571964650.db2.gz BHBWGGVGIHRSCG-XLPZGREQSA-N -1 3 189.255 0.441 10 0 ACAEHM CC1=C([O-])[C@@H](C)CC1=O 32153911 571966850 /nfs/dbraw/zinc/96/68/50/571966850.db2.gz FCELWXAACZZLJY-CRCLSJGQSA-N -1 3 126.155 0.801 10 0 ACAEHM CC1=C([O-])[C@H](C)CC1=O 32153916 571966449 /nfs/dbraw/zinc/96/64/49/571966449.db2.gz FCELWXAACZZLJY-UHNVWZDZSA-N -1 3 126.155 0.801 10 0 ACAEHM CC1=C([O-])[C@H](C)CC1=O 32153908 571967175 /nfs/dbraw/zinc/96/71/75/571967175.db2.gz FCELWXAACZZLJY-RFZPGFLSSA-N -1 3 126.155 0.801 10 0 ACAEHM Cc1ccc2c(n1)C(=O)[N-]C2=O 32141522 571967260 /nfs/dbraw/zinc/96/72/60/571967260.db2.gz OYYHUSLZMKYNDS-UHFFFAOYSA-N -1 3 162.148 0.274 10 0 ACAEHM CC1=C([O-])[C@@H](C)CC1=O 32153921 571967633 /nfs/dbraw/zinc/96/76/33/571967633.db2.gz FCELWXAACZZLJY-WHFBIAKZSA-N -1 3 126.155 0.801 10 0 ACAEHM CCCCc1nc2c(=O)[n-]cnc2[nH]1 32146647 571967696 /nfs/dbraw/zinc/96/76/96/571967696.db2.gz ADFWGGCOWHEJLR-UHFFFAOYSA-N -1 3 192.222 0.989 10 0 ACAEHM O=N[N-]Cc1[nH]cnc1F 32136522 571967749 /nfs/dbraw/zinc/96/77/49/571967749.db2.gz IFQAMLXUGKOOHY-UHFFFAOYSA-N -1 3 144.109 0.320 10 0 ACAEHM CCO[C@H](CC(=O)[O-])CN1CCC1 687692759 571968050 /nfs/dbraw/zinc/96/80/50/571968050.db2.gz SLPQXICHAFBDQV-MRVPVSSYSA-N -1 3 187.239 0.572 10 0 ACAEHM CCCCn1cnc2nc[n-]c2c1=O 32153114 571968100 /nfs/dbraw/zinc/96/81/00/571968100.db2.gz BNUMIKQQOKMWQA-UHFFFAOYSA-N -1 3 192.222 0.920 10 0 ACAEHM CCO[C@@H](CC(=O)[O-])CN1CCC1 687692760 571968503 /nfs/dbraw/zinc/96/85/03/571968503.db2.gz SLPQXICHAFBDQV-QMMMGPOBSA-N -1 3 187.239 0.572 10 0 ACAEHM O=C([O-])[C@H](CC(F)F)N1CCC1 687692612 571968909 /nfs/dbraw/zinc/96/89/09/571968909.db2.gz CIBYSCMUABDHDL-YFKPBYRVSA-N -1 3 179.166 0.801 10 0 ACAEHM CO[C@H](CC(=O)[O-])CN1CCC1 687692667 571968922 /nfs/dbraw/zinc/96/89/22/571968922.db2.gz KOJOAUGDATXJFP-SSDOTTSWSA-N -1 3 173.212 0.182 10 0 ACAEHM CO[C@@H](CC(=O)[O-])CN1CCC1 687692668 571969363 /nfs/dbraw/zinc/96/93/63/571969363.db2.gz KOJOAUGDATXJFP-ZETCQYMHSA-N -1 3 173.212 0.182 10 0 ACAEHM O=C([O-])[C@@H](CC(F)F)N1CCC1 687692611 571969537 /nfs/dbraw/zinc/96/95/37/571969537.db2.gz CIBYSCMUABDHDL-RXMQYKEDSA-N -1 3 179.166 0.801 10 0 ACAEHM O=C([O-])/C=C\CN1CCC(O)CC1 80923702 571970324 /nfs/dbraw/zinc/97/03/24/571970324.db2.gz VKQPFIYTYTWIKI-UPHRSURJSA-N -1 3 185.223 0.084 10 0 ACAEHM Cc1ncc2c(c1C)C(=O)[N-]C2=O 32220431 571970998 /nfs/dbraw/zinc/97/09/98/571970998.db2.gz MYXYGDONBHVLRV-UHFFFAOYSA-N -1 3 176.175 0.582 10 0 ACAEHM Nc1cc2ccccc2n([O-])c1=O 32220513 571971092 /nfs/dbraw/zinc/97/10/92/571971092.db2.gz JREFLKGIMBMLNU-UHFFFAOYSA-N -1 3 176.175 0.821 10 0 ACAEHM CON=c1nccc(NOC)[n-]1 32209232 571972220 /nfs/dbraw/zinc/97/22/20/571972220.db2.gz TUROIUNVQMAYJC-UHFFFAOYSA-N -1 3 170.172 0.423 10 0 ACAEHM CCc1nc(C=O)c(C=O)[n-]1 139721826 571973632 /nfs/dbraw/zinc/97/36/32/571973632.db2.gz OWRFMGJCZYNHAK-UHFFFAOYSA-N -1 3 152.153 0.597 10 0 ACAEHM CC[C@H](C)Oc1ncc[n-]c1=O 233988542 571976690 /nfs/dbraw/zinc/97/66/90/571976690.db2.gz HRDYZVGQRSITRH-LURJTMIESA-N -1 3 168.196 0.947 10 0 ACAEHM CC[C@H](C)Oc1nc[n-]c(=O)c1N 233988077 571976849 /nfs/dbraw/zinc/97/68/49/571976849.db2.gz UOJXYVUWDWOVEP-YFKPBYRVSA-N -1 3 183.211 0.529 10 0 ACAEHM C[C@H](NC[C@H](N)C(=O)[O-])c1ccco1 81122507 571978224 /nfs/dbraw/zinc/97/82/24/571978224.db2.gz ZVICKCWLJKMZGA-BQBZGAKWSA-N -1 3 198.222 0.342 10 0 ACAEHM CCC(CC)COC[C@H](N)C(=O)[O-] 300837007 571978468 /nfs/dbraw/zinc/97/84/68/571978468.db2.gz ISNQTXFGLWIDJU-QMMMGPOBSA-N -1 3 189.255 0.851 10 0 ACAEHM C[C@H](NC[C@@H](N)C(=O)[O-])c1ccco1 81122512 571978920 /nfs/dbraw/zinc/97/89/20/571978920.db2.gz ZVICKCWLJKMZGA-NKWVEPMBSA-N -1 3 198.222 0.342 10 0 ACAEHM C[C@H](O)CNCc1ccoc1C(=O)[O-] 235543318 571979174 /nfs/dbraw/zinc/97/91/74/571979174.db2.gz CIWYRTUOOMHSEN-LURJTMIESA-N -1 3 199.206 0.448 10 0 ACAEHM CO[C@@H](C(C)C)[C@@H](N)C(=O)[O-] 13353603 571979212 /nfs/dbraw/zinc/97/92/12/571979212.db2.gz RQIFEKQYPCBUNV-RITPCOANSA-N -1 3 161.201 0.069 10 0 ACAEHM CO[C@@H](C(C)C)[C@H](N)C(=O)[O-] 13353595 571980111 /nfs/dbraw/zinc/98/01/11/571980111.db2.gz RQIFEKQYPCBUNV-WDSKDSINSA-N -1 3 161.201 0.069 10 0 ACAEHM CC(C)c1ccn(C[C@H](N)C(=O)[O-])n1 81129776 571980260 /nfs/dbraw/zinc/98/02/60/571980260.db2.gz DAQSJSPKSSQIFC-ZETCQYMHSA-N -1 3 197.238 0.418 10 0 ACAEHM CO[C@H](C(C)C)[C@@H](N)C(=O)[O-] 13353607 571980275 /nfs/dbraw/zinc/98/02/75/571980275.db2.gz RQIFEKQYPCBUNV-PHDIDXHHSA-N -1 3 161.201 0.069 10 0 ACAEHM CC(C)c1ccn(C[C@@H](N)C(=O)[O-])n1 81129777 571980786 /nfs/dbraw/zinc/98/07/86/571980786.db2.gz DAQSJSPKSSQIFC-SSDOTTSWSA-N -1 3 197.238 0.418 10 0 ACAEHM N[C@@H](Cn1ccc(C2CC2)n1)C(=O)[O-] 81129778 571981307 /nfs/dbraw/zinc/98/13/07/571981307.db2.gz TWXLZLVBWVVODX-ZETCQYMHSA-N -1 3 195.222 0.172 10 0 ACAEHM N[C@H](Cn1ccc(C2CC2)n1)C(=O)[O-] 81129779 571981622 /nfs/dbraw/zinc/98/16/22/571981622.db2.gz TWXLZLVBWVVODX-SSDOTTSWSA-N -1 3 195.222 0.172 10 0 ACAEHM C[C@H]1Oc2cccc([O-])c2C(=O)[C@H]1O 13459749 571982152 /nfs/dbraw/zinc/98/21/52/571982152.db2.gz COBAEYCUCRUGRP-ANLVUFKYSA-N -1 3 194.186 0.717 10 0 ACAEHM Cc1ccc(S(=O)(=O)[N-]O)s1 41206190 571982674 /nfs/dbraw/zinc/98/26/74/571982674.db2.gz UGNDMBSHVVJPJL-UHFFFAOYSA-N -1 3 193.249 0.724 10 0 ACAEHM O=C1C2=C([O-])[C@@H]3CC(C2)C[C@H]13 196433184 571983555 /nfs/dbraw/zinc/98/35/55/571983555.db2.gz FMDMGDVVUNELMV-ICQZWEGKSA-N -1 3 150.177 0.801 10 0 ACAEHM C[C@@H](O)C(=O)c1cccc([O-])c1 13534410 571983650 /nfs/dbraw/zinc/98/36/50/571983650.db2.gz OCDGHCYKECUJCW-ZCFIWIBFSA-N -1 3 166.176 0.956 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](O)c1ccsc1 13513305 571984289 /nfs/dbraw/zinc/98/42/89/571984289.db2.gz CCQJVWZEVPLRDV-NTSWFWBYSA-N -1 3 187.220 0.193 10 0 ACAEHM Nc1nc(C=CC(=O)[O-])c[nH]1 13525594 571984683 /nfs/dbraw/zinc/98/46/83/571984683.db2.gz MTYDACZSYUGMLT-OWOJBTEDSA-N -1 3 153.141 0.090 10 0 ACAEHM CSc1nc2nc(=O)[n-]cc2[nH]1 13517088 571984832 /nfs/dbraw/zinc/98/48/32/571984832.db2.gz CEFWTKYWCKEXEX-UHFFFAOYSA-N -1 3 182.208 0.780 10 0 ACAEHM COC[C@H](C)Oc1cc(=O)[n-]cn1 234886067 571985093 /nfs/dbraw/zinc/98/50/93/571985093.db2.gz LKVRLCFXVNUYGG-LURJTMIESA-N -1 3 184.195 0.184 10 0 ACAEHM CC(C)[C@H]1N[C@H](C(=O)[O-])CO1 39103669 571985055 /nfs/dbraw/zinc/98/50/55/571985055.db2.gz GQIZBNDENQMRLQ-WDSKDSINSA-N -1 3 159.185 0.042 10 0 ACAEHM CC(C)[C@@H]1N[C@@H](C(=O)[O-])CO1 39103670 571985130 /nfs/dbraw/zinc/98/51/30/571985130.db2.gz GQIZBNDENQMRLQ-PHDIDXHHSA-N -1 3 159.185 0.042 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](O)c1ccsc1 13513302 571985229 /nfs/dbraw/zinc/98/52/29/571985229.db2.gz CCQJVWZEVPLRDV-WDSKDSINSA-N -1 3 187.220 0.193 10 0 ACAEHM CC(C)[C@H]1N[C@@H](C(=O)[O-])CO1 39103671 571985230 /nfs/dbraw/zinc/98/52/30/571985230.db2.gz GQIZBNDENQMRLQ-RITPCOANSA-N -1 3 159.185 0.042 10 0 ACAEHM CC(C)[C@@H]1N[C@H](C(=O)[O-])CO1 39103668 571986035 /nfs/dbraw/zinc/98/60/35/571986035.db2.gz GQIZBNDENQMRLQ-NTSWFWBYSA-N -1 3 159.185 0.042 10 0 ACAEHM CN(C)C[C@H](C(=O)[O-])c1cccnc1 219441599 571987236 /nfs/dbraw/zinc/98/72/36/571987236.db2.gz WNJXRUINEAOBNG-VIFPVBQESA-N -1 3 194.234 0.811 10 0 ACAEHM CC(=O)[C@@H](N)CCCCCC(=O)[O-] 13543139 571987314 /nfs/dbraw/zinc/98/73/14/571987314.db2.gz BQXIMOMNVYVSCK-QMMMGPOBSA-N -1 3 187.239 0.938 10 0 ACAEHM C/C(=C/CN1CC[C@@H](O)C1)C(=O)[O-] 228044983 571987352 /nfs/dbraw/zinc/98/73/52/571987352.db2.gz WIJLRDNUTJJFBD-VKWJFSHESA-N -1 3 185.223 0.084 10 0 ACAEHM COC[C@H](C)Oc1cc(=O)[n-]c(C)n1 234887857 571988038 /nfs/dbraw/zinc/98/80/38/571988038.db2.gz MWRLLPXJXVDCPA-LURJTMIESA-N -1 3 198.222 0.904 10 0 ACAEHM CSc1[n-]c(=O)nc2[nH]c(=O)[nH]c12 13543093 571988791 /nfs/dbraw/zinc/98/87/91/571988791.db2.gz IQJCVCFWARGFQW-UHFFFAOYSA-N -1 3 198.207 0.486 10 0 ACAEHM CSc1[nH]c(=O)nc2[n-]c(=O)[nH]c12 13543093 571988793 /nfs/dbraw/zinc/98/87/93/571988793.db2.gz IQJCVCFWARGFQW-UHFFFAOYSA-N -1 3 198.207 0.486 10 0 ACAEHM Cc1ccc(CN([O-])C(N)=O)o1 13762859 571989814 /nfs/dbraw/zinc/98/98/14/571989814.db2.gz HJZQMZFSCGWETN-UHFFFAOYSA-N -1 3 170.168 0.858 10 0 ACAEHM O=c1[n-]oc2c1[C@H](NCCO)CCC2 13803361 571990016 /nfs/dbraw/zinc/99/00/16/571990016.db2.gz LFGUXYJZJLFGJI-ZCFIWIBFSA-N -1 3 198.222 0.340 10 0 ACAEHM C[C@H]1C[C@H](N2CC(CC(=O)[O-])C2)CO1 401822834 571990211 /nfs/dbraw/zinc/99/02/11/571990211.db2.gz KQQMJSYNRQLAGB-CBAPKCEASA-N -1 3 199.250 0.570 10 0 ACAEHM CCOCCN1CC(CC(=O)[O-])C1 81743574 571990646 /nfs/dbraw/zinc/99/06/46/571990646.db2.gz WHDAKZDTPYKBFU-UHFFFAOYSA-N -1 3 187.239 0.429 10 0 ACAEHM CN(C)CCc1cnc(CC(=O)[O-])o1 74238440 571990886 /nfs/dbraw/zinc/99/08/86/571990886.db2.gz DTWONEABUHKESD-UHFFFAOYSA-N -1 3 198.222 0.406 10 0 ACAEHM O=c1[n-]oc2c1[C@@H](NCCO)CCC2 13803363 571990901 /nfs/dbraw/zinc/99/09/01/571990901.db2.gz LFGUXYJZJLFGJI-LURJTMIESA-N -1 3 198.222 0.340 10 0 ACAEHM O=C([O-])CC1CN(C[C@H]2CCCO2)C1 81743952 571990966 /nfs/dbraw/zinc/99/09/66/571990966.db2.gz VOSAJLVCOUDRSP-SECBINFHSA-N -1 3 199.250 0.572 10 0 ACAEHM COCCN1CC(CC(=O)[O-])C1 81744010 571991701 /nfs/dbraw/zinc/99/17/01/571991701.db2.gz DENIEYBBPKRPOG-UHFFFAOYSA-N -1 3 173.212 0.039 10 0 ACAEHM CNC(=O)c1cc(OC)c([O-])cn1 139960902 571992350 /nfs/dbraw/zinc/99/23/50/571992350.db2.gz SUTZNGUNAQIKTE-UHFFFAOYSA-N -1 3 182.179 0.155 10 0 ACAEHM COC[C@H](C)N1CC(CC(=O)[O-])C1 81744088 571992357 /nfs/dbraw/zinc/99/23/57/571992357.db2.gz GQENGRMMMZCAAL-ZETCQYMHSA-N -1 3 187.239 0.428 10 0 ACAEHM COC[C@@H](C)N1CC(CC(=O)[O-])C1 81744090 571992847 /nfs/dbraw/zinc/99/28/47/571992847.db2.gz GQENGRMMMZCAAL-SSDOTTSWSA-N -1 3 187.239 0.428 10 0 ACAEHM O=C([O-])CC1CN(C[C@@H]2CCCO2)C1 81743954 571993124 /nfs/dbraw/zinc/99/31/24/571993124.db2.gz VOSAJLVCOUDRSP-VIFPVBQESA-N -1 3 199.250 0.572 10 0 ACAEHM CC[C@H]1CC(=O)C=C1[O-] 140095675 571993527 /nfs/dbraw/zinc/99/35/27/571993527.db2.gz GXLHXLFBLQXKMP-YFKPBYRVSA-N -1 3 126.155 0.945 10 0 ACAEHM O=C([O-])CC1CN(CCCCO)C1 81744652 571993585 /nfs/dbraw/zinc/99/35/85/571993585.db2.gz PRYCVMGRZHXRMO-UHFFFAOYSA-N -1 3 187.239 0.165 10 0 ACAEHM C[C@@H]([NH3+])CCCP(=O)([O-])[O-] 13827738 571993625 /nfs/dbraw/zinc/99/36/25/571993625.db2.gz RCUUZWBKMBNAIA-RXMQYKEDSA-N -1 3 167.145 0.292 10 0 ACAEHM C/C=C/CN1CC(CC(=O)[O-])C1 81744669 571995302 /nfs/dbraw/zinc/99/53/02/571995302.db2.gz MEBPHMIYJHNJEZ-NSCUHMNNSA-N -1 3 169.224 0.969 10 0 ACAEHM CNCc1nnc([N-]CC(F)F)o1 234385378 571996564 /nfs/dbraw/zinc/99/65/64/571996564.db2.gz NVGJZCRBQDYZJA-UHFFFAOYSA-N -1 3 192.169 0.466 10 0 ACAEHM CCCNc1cc(C(=O)[O-])cc(=O)[nH]1 219529202 571997007 /nfs/dbraw/zinc/99/70/07/571997007.db2.gz XJCUWHGAYPSGMZ-UHFFFAOYSA-N -1 3 196.206 0.895 10 0 ACAEHM C[C@@H]1Nc2nc[n-]c(=O)c2N[C@@H]1C 39114261 571998955 /nfs/dbraw/zinc/99/89/55/571998955.db2.gz PLTWQEOGSOECQD-UHNVWZDZSA-N -1 3 180.211 0.384 10 0 ACAEHM C[C@H]1CN(C(=S)[S-])CCN1 39113990 572000417 /nfs/dbraw/zinc/00/04/17/572000417.db2.gz YHVOZDRDNKQJGG-YFKPBYRVSA-N -1 3 176.310 0.495 10 0 ACAEHM C[C@@H]1CN(C(=S)[S-])CCN1 39113989 572000517 /nfs/dbraw/zinc/00/05/17/572000517.db2.gz YHVOZDRDNKQJGG-RXMQYKEDSA-N -1 3 176.310 0.495 10 0 ACAEHM N[C@@H](c1cccs1)[C@H](O)C(=O)[O-] 33369559 572001788 /nfs/dbraw/zinc/00/17/88/572001788.db2.gz ZTKVLSAJPOMNHR-WDSKDSINSA-N -1 3 187.220 0.193 10 0 ACAEHM CN(C)c1nc([O-])cs1 39270593 572001726 /nfs/dbraw/zinc/00/17/26/572001726.db2.gz OVFRBDHKHYXPHA-UHFFFAOYSA-N -1 3 144.199 0.177 10 0 ACAEHM CN(C)CCN(C)C/C=C\C(=O)[O-] 216744331 572001751 /nfs/dbraw/zinc/00/17/51/572001751.db2.gz PGQJIHFHQPTGOC-PLNGDYQASA-N -1 3 186.255 0.121 10 0 ACAEHM Cc1ncc2c(c1[O-])CO[C@H]2O 14455233 572003607 /nfs/dbraw/zinc/00/36/07/572003607.db2.gz CLRRQRJSCPQEHO-MRVPVSSYSA-N -1 3 167.164 0.617 10 0 ACAEHM O=c1cc(OCCCCCO)nc[n-]1 300880433 572003730 /nfs/dbraw/zinc/00/37/30/572003730.db2.gz LJMNZUPTSVATKQ-UHFFFAOYSA-N -1 3 198.222 0.724 10 0 ACAEHM CC[C@H](C)[C@@H](N)c1n[nH]c(=O)[n-]1 42040413 572004585 /nfs/dbraw/zinc/00/45/85/572004585.db2.gz ZSUSXTHXSJQDCP-CRCLSJGQSA-N -1 3 170.216 0.144 10 0 ACAEHM CC[C@@H](C)[C@H](N)c1n[nH]c(=O)[n-]1 42040405 572004740 /nfs/dbraw/zinc/00/47/40/572004740.db2.gz ZSUSXTHXSJQDCP-UHNVWZDZSA-N -1 3 170.216 0.144 10 0 ACAEHM COC[C@@H](C)Cc1ncc(N)c(=O)[n-]1 404236868 572005047 /nfs/dbraw/zinc/00/50/47/572005047.db2.gz UPYZNQRBRRJZGZ-LURJTMIESA-N -1 3 197.238 0.589 10 0 ACAEHM CC[C@@H](C)[C@@H](N)c1n[nH]c(=O)[n-]1 42040410 572005054 /nfs/dbraw/zinc/00/50/54/572005054.db2.gz ZSUSXTHXSJQDCP-RFZPGFLSSA-N -1 3 170.216 0.144 10 0 ACAEHM Cc1ncc2c(c1[O-])CO[C@@H]2O 14455232 572005191 /nfs/dbraw/zinc/00/51/91/572005191.db2.gz CLRRQRJSCPQEHO-QMMMGPOBSA-N -1 3 167.164 0.617 10 0 ACAEHM CC[C@H](C)[C@H](N)c1n[nH]c(=O)[n-]1 42040408 572005628 /nfs/dbraw/zinc/00/56/28/572005628.db2.gz ZSUSXTHXSJQDCP-WHFBIAKZSA-N -1 3 170.216 0.144 10 0 ACAEHM CC1CCC(N)(c2n[nH]c(=O)[n-]2)CC1 42040146 572006298 /nfs/dbraw/zinc/00/62/98/572006298.db2.gz QKKPSUAISJYZAX-UHFFFAOYSA-N -1 3 196.254 0.462 10 0 ACAEHM CCOCCC(=O)c1cnn[n-]1 687697898 572008623 /nfs/dbraw/zinc/00/86/23/572008623.db2.gz SYFPPDYUXXTTQD-UHFFFAOYSA-N -1 3 169.184 0.414 10 0 ACAEHM CCOCCC(=O)c1c[n-]nn1 687697898 572008631 /nfs/dbraw/zinc/00/86/31/572008631.db2.gz SYFPPDYUXXTTQD-UHFFFAOYSA-N -1 3 169.184 0.414 10 0 ACAEHM CCOCCC(=O)c1cn[n-]n1 687697898 572008634 /nfs/dbraw/zinc/00/86/34/572008634.db2.gz SYFPPDYUXXTTQD-UHFFFAOYSA-N -1 3 169.184 0.414 10 0 ACAEHM COCCOCCC(=O)c1cnn[n-]1 687697863 572008826 /nfs/dbraw/zinc/00/88/26/572008826.db2.gz KVFQTRBSVSIZNR-UHFFFAOYSA-N -1 3 199.210 0.041 10 0 ACAEHM COCCOCCC(=O)c1c[n-]nn1 687697863 572008829 /nfs/dbraw/zinc/00/88/29/572008829.db2.gz KVFQTRBSVSIZNR-UHFFFAOYSA-N -1 3 199.210 0.041 10 0 ACAEHM COCCOCCC(=O)c1cn[n-]n1 687697863 572008833 /nfs/dbraw/zinc/00/88/33/572008833.db2.gz KVFQTRBSVSIZNR-UHFFFAOYSA-N -1 3 199.210 0.041 10 0 ACAEHM Cc1noc(C)c1CNCC(=O)[O-] 34959420 572009093 /nfs/dbraw/zinc/00/90/93/572009093.db2.gz CIOVNONCPQXTKV-UHFFFAOYSA-N -1 3 184.195 0.466 10 0 ACAEHM Cc1c(F)c(F)cc2c1=NC(=O)C=2[O-] 687773732 572009128 /nfs/dbraw/zinc/00/91/28/572009128.db2.gz ZJGFASYDYMJHOK-UHFFFAOYSA-N -1 3 197.140 0.099 10 0 ACAEHM Cc1c(F)c(F)cc2c1[N-]C(=O)C2=O 687773732 572009131 /nfs/dbraw/zinc/00/91/31/572009131.db2.gz ZJGFASYDYMJHOK-UHFFFAOYSA-N -1 3 197.140 0.099 10 0 ACAEHM Cc1oc(C(=O)[O-])cc1CNCCO 235825166 572009997 /nfs/dbraw/zinc/00/99/97/572009997.db2.gz AJYLGZSPSXZYPM-UHFFFAOYSA-N -1 3 199.206 0.368 10 0 ACAEHM Nc1ccc2c(c1)CN(CC(=O)[O-])C2 689438516 572010113 /nfs/dbraw/zinc/01/01/13/572010113.db2.gz CKTJKHMDRVTHQO-UHFFFAOYSA-N -1 3 192.218 0.669 10 0 ACAEHM COC[C@@H](C)C(=O)c1cnn[n-]1 687698398 572013461 /nfs/dbraw/zinc/01/34/61/572013461.db2.gz OANTZGRYGABLBI-RXMQYKEDSA-N -1 3 169.184 0.270 10 0 ACAEHM COC[C@@H](C)C(=O)c1c[n-]nn1 687698398 572013464 /nfs/dbraw/zinc/01/34/64/572013464.db2.gz OANTZGRYGABLBI-RXMQYKEDSA-N -1 3 169.184 0.270 10 0 ACAEHM COC[C@@H](C)C(=O)c1cn[n-]n1 687698398 572013467 /nfs/dbraw/zinc/01/34/67/572013467.db2.gz OANTZGRYGABLBI-RXMQYKEDSA-N -1 3 169.184 0.270 10 0 ACAEHM COC[C@H](C)C(=O)c1cnn[n-]1 687698399 572013987 /nfs/dbraw/zinc/01/39/87/572013987.db2.gz OANTZGRYGABLBI-YFKPBYRVSA-N -1 3 169.184 0.270 10 0 ACAEHM COC[C@H](C)C(=O)c1c[n-]nn1 687698399 572013988 /nfs/dbraw/zinc/01/39/88/572013988.db2.gz OANTZGRYGABLBI-YFKPBYRVSA-N -1 3 169.184 0.270 10 0 ACAEHM COC[C@H](C)C(=O)c1cn[n-]n1 687698399 572013991 /nfs/dbraw/zinc/01/39/91/572013991.db2.gz OANTZGRYGABLBI-YFKPBYRVSA-N -1 3 169.184 0.270 10 0 ACAEHM CC[C@H](CO)N(C)/C=C/C(=O)[O-] 393456502 572014888 /nfs/dbraw/zinc/01/48/88/572014888.db2.gz VKZODKOOMUHSGO-SMMXGFFBSA-N -1 3 173.212 0.287 10 0 ACAEHM CC[C@@H](CO)N(C)/C=C/C(=O)[O-] 393456497 572015625 /nfs/dbraw/zinc/01/56/25/572015625.db2.gz VKZODKOOMUHSGO-KPJROHGDSA-N -1 3 173.212 0.287 10 0 ACAEHM CC/C(=C\CN(C)C)C(=O)[O-] 82079811 572016207 /nfs/dbraw/zinc/01/62/07/572016207.db2.gz MOKGTWIOFPWPSS-FNORWQNLSA-N -1 3 157.213 0.969 10 0 ACAEHM CCNCc1nccn1[C@H](C)C(=O)[O-] 82276603 572017600 /nfs/dbraw/zinc/01/76/00/572017600.db2.gz FRIPSMKSRIBJKF-SSDOTTSWSA-N -1 3 197.238 0.638 10 0 ACAEHM COCCC(=O)c1cnn[n-]1 687699257 572018700 /nfs/dbraw/zinc/01/87/00/572018700.db2.gz KWZPDODYWXADQB-UHFFFAOYSA-N -1 3 155.157 0.024 10 0 ACAEHM COCCC(=O)c1c[n-]nn1 687699257 572018703 /nfs/dbraw/zinc/01/87/03/572018703.db2.gz KWZPDODYWXADQB-UHFFFAOYSA-N -1 3 155.157 0.024 10 0 ACAEHM COCCC(=O)c1cn[n-]n1 687699257 572018707 /nfs/dbraw/zinc/01/87/07/572018707.db2.gz KWZPDODYWXADQB-UHFFFAOYSA-N -1 3 155.157 0.024 10 0 ACAEHM CCNCc1nccn1[C@@H](C)C(=O)[O-] 82276602 572019518 /nfs/dbraw/zinc/01/95/18/572019518.db2.gz FRIPSMKSRIBJKF-ZETCQYMHSA-N -1 3 197.238 0.638 10 0 ACAEHM COc1c(O)ccc([O-])c1C=O 14775521 572021129 /nfs/dbraw/zinc/02/11/29/572021129.db2.gz OJIYBGOSNUTACV-UHFFFAOYSA-N -1 3 168.148 0.919 10 0 ACAEHM O=C([O-])CCCNCc1ccno1 35415534 572024345 /nfs/dbraw/zinc/02/43/45/572024345.db2.gz NMDFLPDCNMPYDG-UHFFFAOYSA-N -1 3 184.195 0.629 10 0 ACAEHM CCc1nc(CCOC)[n-]c(=O)c1C 82442217 572026350 /nfs/dbraw/zinc/02/63/50/572026350.db2.gz LRMRQHJIYJPIID-UHFFFAOYSA-N -1 3 196.250 0.830 10 0 ACAEHM CCCc1cc(=O)[n-]c(CNCC)n1 82425466 572027294 /nfs/dbraw/zinc/02/72/94/572027294.db2.gz KBCAAMJTRAUGTG-UHFFFAOYSA-N -1 3 195.266 0.832 10 0 ACAEHM CC[C@H](C)OC([O-])=NC(N)=O 33640877 572028108 /nfs/dbraw/zinc/02/81/08/572028108.db2.gz YBZCHIQKCGXINI-BYPYZUCNSA-N -1 3 160.173 0.590 10 0 ACAEHM CC[C@H](C)OC(=O)N=C(N)[O-] 33640877 572028112 /nfs/dbraw/zinc/02/81/12/572028112.db2.gz YBZCHIQKCGXINI-BYPYZUCNSA-N -1 3 160.173 0.590 10 0 ACAEHM CC[C@H](C)OC(=O)[N-]C(N)=O 33640877 572028116 /nfs/dbraw/zinc/02/81/16/572028116.db2.gz YBZCHIQKCGXINI-BYPYZUCNSA-N -1 3 160.173 0.590 10 0 ACAEHM CC(C)[C@@H](C)OC(=O)N=C(N)[O-] 33640860 572028514 /nfs/dbraw/zinc/02/85/14/572028514.db2.gz UHLZVWQRBSITQP-RXMQYKEDSA-N -1 3 174.200 0.836 10 0 ACAEHM CC(C)[C@@H](C)OC([O-])=NC(N)=O 33640860 572028510 /nfs/dbraw/zinc/02/85/10/572028510.db2.gz UHLZVWQRBSITQP-RXMQYKEDSA-N -1 3 174.200 0.836 10 0 ACAEHM CC(C)[C@@H](C)OC(=O)[N-]C(N)=O 33640860 572028516 /nfs/dbraw/zinc/02/85/16/572028516.db2.gz UHLZVWQRBSITQP-RXMQYKEDSA-N -1 3 174.200 0.836 10 0 ACAEHM CC(C)COC([O-])=NC(N)=O 33640878 572028643 /nfs/dbraw/zinc/02/86/43/572028643.db2.gz RIZQWXCJGUCOKE-UHFFFAOYSA-N -1 3 160.173 0.447 10 0 ACAEHM CC(C)COC(=O)N=C(N)[O-] 33640878 572028646 /nfs/dbraw/zinc/02/86/46/572028646.db2.gz RIZQWXCJGUCOKE-UHFFFAOYSA-N -1 3 160.173 0.447 10 0 ACAEHM CC(C)COC(=O)[N-]C(N)=O 33640878 572028647 /nfs/dbraw/zinc/02/86/47/572028647.db2.gz RIZQWXCJGUCOKE-UHFFFAOYSA-N -1 3 160.173 0.447 10 0 ACAEHM CCNCc1nc(CC)c(C)c(=O)[n-]1 82449640 572029272 /nfs/dbraw/zinc/02/92/72/572029272.db2.gz UWRYODJENDMHOB-UHFFFAOYSA-N -1 3 195.266 0.750 10 0 ACAEHM CC[C@@H](C)OC([O-])=NC(N)=O 33640876 572028745 /nfs/dbraw/zinc/02/87/45/572028745.db2.gz YBZCHIQKCGXINI-SCSAIBSYSA-N -1 3 160.173 0.590 10 0 ACAEHM CC[C@@H](C)OC(=O)N=C(N)[O-] 33640876 572028750 /nfs/dbraw/zinc/02/87/50/572028750.db2.gz YBZCHIQKCGXINI-SCSAIBSYSA-N -1 3 160.173 0.590 10 0 ACAEHM CC[C@@H](C)OC(=O)[N-]C(N)=O 33640876 572028753 /nfs/dbraw/zinc/02/87/53/572028753.db2.gz YBZCHIQKCGXINI-SCSAIBSYSA-N -1 3 160.173 0.590 10 0 ACAEHM CCNCc1nc(N)c(CC)c(=O)[n-]1 82450492 572029116 /nfs/dbraw/zinc/02/91/16/572029116.db2.gz DLBBBSRCMAVORS-UHFFFAOYSA-N -1 3 196.254 0.024 10 0 ACAEHM CC(C)[C@H](C)OC([O-])=NC(N)=O 33640861 572029118 /nfs/dbraw/zinc/02/91/18/572029118.db2.gz UHLZVWQRBSITQP-YFKPBYRVSA-N -1 3 174.200 0.836 10 0 ACAEHM CC(C)[C@H](C)OC(=O)N=C(N)[O-] 33640861 572029119 /nfs/dbraw/zinc/02/91/19/572029119.db2.gz UHLZVWQRBSITQP-YFKPBYRVSA-N -1 3 174.200 0.836 10 0 ACAEHM CC(C)[C@H](C)OC(=O)[N-]C(N)=O 33640861 572029123 /nfs/dbraw/zinc/02/91/23/572029123.db2.gz UHLZVWQRBSITQP-YFKPBYRVSA-N -1 3 174.200 0.836 10 0 ACAEHM C[C@@H]1Oc2ccoc2[N-]C1=O 75595225 572029423 /nfs/dbraw/zinc/02/94/23/572029423.db2.gz ZHNGBXNLRJLDFK-BYPYZUCNSA-N -1 3 153.137 0.999 10 0 ACAEHM CCc1c(N)nc(CCOC)[n-]c1=O 82450846 572029428 /nfs/dbraw/zinc/02/94/28/572029428.db2.gz JLIOQGWQYDKWHF-UHFFFAOYSA-N -1 3 197.238 0.103 10 0 ACAEHM Cc1noc(C)c1-c1[n-]nnc1C=O 75617459 572029446 /nfs/dbraw/zinc/02/94/46/572029446.db2.gz TYWAVWGTKWLFSN-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1noc(C)c1-c1nn[n-]c1C=O 75617459 572029449 /nfs/dbraw/zinc/02/94/49/572029449.db2.gz TYWAVWGTKWLFSN-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1noc(C)c1-c1n[n-]nc1C=O 75617459 572029451 /nfs/dbraw/zinc/02/94/51/572029451.db2.gz TYWAVWGTKWLFSN-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1c[nH]nc1-c1[n-]nnc1C=O 75617138 572029822 /nfs/dbraw/zinc/02/98/22/572029822.db2.gz SNFNCKWOIVGXHR-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM Cc1c[nH]nc1-c1nn[n-]c1C=O 75617138 572029823 /nfs/dbraw/zinc/02/98/23/572029823.db2.gz SNFNCKWOIVGXHR-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM Cc1c[nH]nc1-c1n[n-]nc1C=O 75617138 572029828 /nfs/dbraw/zinc/02/98/28/572029828.db2.gz SNFNCKWOIVGXHR-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1n[nH]nc1C 75615633 572029962 /nfs/dbraw/zinc/02/99/62/572029962.db2.gz SPBZWIBTSKTQEM-UHFFFAOYSA-N -1 3 192.182 0.101 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1n[nH]nc1C 75615633 572029966 /nfs/dbraw/zinc/02/99/66/572029966.db2.gz SPBZWIBTSKTQEM-UHFFFAOYSA-N -1 3 192.182 0.101 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1n[nH]nc1C 75615633 572029969 /nfs/dbraw/zinc/02/99/69/572029969.db2.gz SPBZWIBTSKTQEM-UHFFFAOYSA-N -1 3 192.182 0.101 10 0 ACAEHM Cc1cnc2nc[n-]c(=O)c2n1 33839523 572036027 /nfs/dbraw/zinc/03/60/27/572036027.db2.gz JQDJTEVUGHCYPQ-UHFFFAOYSA-N -1 3 162.152 0.434 10 0 ACAEHM C[C@@H]1CC[N-]C(=S)O1 33844880 572038855 /nfs/dbraw/zinc/03/88/55/572038855.db2.gz PNEGMJCDTNFFHJ-SCSAIBSYSA-N -1 3 131.200 0.670 10 0 ACAEHM C[C@H]1C[N-]C(=S)O[C@H]1C 33845393 572039235 /nfs/dbraw/zinc/03/92/35/572039235.db2.gz QGJILNWXLGPLQV-WHFBIAKZSA-N -1 3 145.227 0.916 10 0 ACAEHM C[C@H]1C[N-]C(=S)O[C@@H]1C 33845391 572040149 /nfs/dbraw/zinc/04/01/49/572040149.db2.gz QGJILNWXLGPLQV-CRCLSJGQSA-N -1 3 145.227 0.916 10 0 ACAEHM CC(C)Cn1[n-]ccc1=NC(N)=O 334138417 572042917 /nfs/dbraw/zinc/04/29/17/572042917.db2.gz ZRAWSAXJQFCMIE-UHFFFAOYSA-N -1 3 182.227 0.452 10 0 ACAEHM CC1(C)C(=O)[N-]C(=O)N=C1N 33943701 572044137 /nfs/dbraw/zinc/04/41/37/572044137.db2.gz CUTGEHAWSGWIQH-UHFFFAOYSA-N -1 3 155.157 0.034 10 0 ACAEHM CC[C@@H](F)[C@H](N)C(=O)[O-] 33951159 572044325 /nfs/dbraw/zinc/04/43/25/572044325.db2.gz FFBPWYMQRDXRER-DMTCNVIQSA-N -1 3 135.138 0.146 10 0 ACAEHM CC[C@@H](F)[C@@H](N)C(=O)[O-] 33951158 572044596 /nfs/dbraw/zinc/04/45/96/572044596.db2.gz FFBPWYMQRDXRER-QWWZWVQMSA-N -1 3 135.138 0.146 10 0 ACAEHM Cc1cccc2c1[n-]c(=O)n[n+]2[O-] 334138756 572044811 /nfs/dbraw/zinc/04/48/11/572044811.db2.gz FNSLFHUTNHSMFL-UHFFFAOYSA-O -1 3 178.171 0.491 10 0 ACAEHM CCN1CCO[C@H](C)[C@H]1CC(=O)[O-] 250208533 572046590 /nfs/dbraw/zinc/04/65/90/572046590.db2.gz CHBVJEGDXNFGNG-HTQZYQBOSA-N -1 3 187.239 0.570 10 0 ACAEHM CCN1CCO[C@@H](C)[C@H]1CC(=O)[O-] 250208538 572047397 /nfs/dbraw/zinc/04/73/97/572047397.db2.gz CHBVJEGDXNFGNG-JGVFFNPUSA-N -1 3 187.239 0.570 10 0 ACAEHM C[C@H]([C@@H](F)CN)[P@@](C)(=O)[O-] 33992186 572047527 /nfs/dbraw/zinc/04/75/27/572047527.db2.gz HYTZHDBUDDPKNK-UHNVWZDZSA-N -1 3 169.136 0.572 10 0 ACAEHM C[C@H]([C@@H](F)CN)[P@](C)(=O)[O-] 33992186 572047530 /nfs/dbraw/zinc/04/75/30/572047530.db2.gz HYTZHDBUDDPKNK-UHNVWZDZSA-N -1 3 169.136 0.572 10 0 ACAEHM CNC(=O)c1ccc([O-])c(C(C)=O)c1 34061214 572049182 /nfs/dbraw/zinc/04/91/82/572049182.db2.gz NQEJLYYBRYPTJK-UHFFFAOYSA-N -1 3 193.202 0.954 10 0 ACAEHM C[P@@](=O)([O-])C[C@H](F)CN 34055370 572049981 /nfs/dbraw/zinc/04/99/81/572049981.db2.gz QSEZFOAWAVHOBH-SCSAIBSYSA-N -1 3 155.109 0.183 10 0 ACAEHM C[P@](=O)([O-])C[C@H](F)CN 34055370 572049983 /nfs/dbraw/zinc/04/99/83/572049983.db2.gz QSEZFOAWAVHOBH-SCSAIBSYSA-N -1 3 155.109 0.183 10 0 ACAEHM [O-]c1coc2ccc(OCCO)cc12 34049826 572049655 /nfs/dbraw/zinc/04/96/55/572049655.db2.gz QZFRQESYAUYQLN-UHFFFAOYSA-N -1 3 194.186 0.633 10 0 ACAEHM CCN1CCN(C)[C@@H](CC(=O)[O-])C1 250210115 572049709 /nfs/dbraw/zinc/04/97/09/572049709.db2.gz CKYIVJJWMVWSRL-QMMMGPOBSA-N -1 3 186.255 0.097 10 0 ACAEHM CCCc1nc2c(=O)[n-]cnc2[nH]1 34075924 572052845 /nfs/dbraw/zinc/05/28/45/572052845.db2.gz STNCJKFZQQKRQB-UHFFFAOYSA-N -1 3 178.195 0.599 10 0 ACAEHM CC[C@@H](C)[C@@]1(C(=O)[O-])CNCCO1 711630633 572052926 /nfs/dbraw/zinc/05/29/26/572052926.db2.gz BXSWBXSSVHHPHU-VXNVDRBHSA-N -1 3 187.239 0.476 10 0 ACAEHM COC(=O)C(SC=N)=C(C)[O-] 16138794 572054738 /nfs/dbraw/zinc/05/47/38/572054738.db2.gz FKHAMIOXXHFZDA-RXMQYKEDSA-N -1 3 175.209 0.457 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)CCS2 34091736 572055833 /nfs/dbraw/zinc/05/58/33/572055833.db2.gz TUAGIPFXTAAPGF-UHFFFAOYSA-N -1 3 168.221 0.727 10 0 ACAEHM Cn1nccc1-c1nc(=O)[n-]cc1F 687889073 572056477 /nfs/dbraw/zinc/05/64/77/572056477.db2.gz HSFLUGWFDCCDPW-UHFFFAOYSA-N -1 3 194.169 0.722 10 0 ACAEHM CN(C)CCN(C)C/C=C/C(=O)[O-] 82542286 572057123 /nfs/dbraw/zinc/05/71/23/572057123.db2.gz PGQJIHFHQPTGOC-SNAWJCMRSA-N -1 3 186.255 0.121 10 0 ACAEHM COc1ccc(C(=O)[N-]C(C)=O)cc1 34115995 572057345 /nfs/dbraw/zinc/05/73/45/572057345.db2.gz ZFMZWNDGGFAROF-UHFFFAOYSA-N -1 3 193.202 0.972 10 0 ACAEHM O=C1[N-]C(=O)N(C2CCCCC2)[C@@H]1O 34154833 572059259 /nfs/dbraw/zinc/05/92/59/572059259.db2.gz YNKJUXRBAVTTCV-MRVPVSSYSA-N -1 3 198.222 0.189 10 0 ACAEHM O=C1[N-]C(=O)N(C2CCCCC2)[C@H]1O 34154834 572060408 /nfs/dbraw/zinc/06/04/08/572060408.db2.gz YNKJUXRBAVTTCV-QMMMGPOBSA-N -1 3 198.222 0.189 10 0 ACAEHM CCc1c[nH]c(CN)c1CC(=O)[O-] 205260971 572061471 /nfs/dbraw/zinc/06/14/71/572061471.db2.gz BJVWLMGFUFUCMZ-UHFFFAOYSA-N -1 3 182.223 0.663 10 0 ACAEHM CC(C)C[C@@H](F)[C@@H](N)C(=O)[O-] 34182863 572061277 /nfs/dbraw/zinc/06/12/77/572061277.db2.gz GYMVYIGPLVPTNN-PHDIDXHHSA-N -1 3 163.192 0.783 10 0 ACAEHM CO[N-]C(=O)[C@@H](N)C1CCCC1 34179640 572061519 /nfs/dbraw/zinc/06/15/19/572061519.db2.gz DDRUCGGIAPTJBK-ZETCQYMHSA-N -1 3 172.228 0.182 10 0 ACAEHM CO[C@H]1C=C(Br)C(=O)[N-]1 34184745 572061575 /nfs/dbraw/zinc/06/15/75/572061575.db2.gz DYHIQCRUAFJYHK-BYPYZUCNSA-N -1 3 192.012 0.368 10 0 ACAEHM CC(C)C[C@H](F)[C@H](N)C(=O)[O-] 34182857 572061729 /nfs/dbraw/zinc/06/17/29/572061729.db2.gz GYMVYIGPLVPTNN-WDSKDSINSA-N -1 3 163.192 0.783 10 0 ACAEHM CC(C)C[C@H](F)[C@@H](N)C(=O)[O-] 34182861 572062308 /nfs/dbraw/zinc/06/23/08/572062308.db2.gz GYMVYIGPLVPTNN-NTSWFWBYSA-N -1 3 163.192 0.783 10 0 ACAEHM CC(C)C[C@@H](F)[C@H](N)C(=O)[O-] 34182859 572062540 /nfs/dbraw/zinc/06/25/40/572062540.db2.gz GYMVYIGPLVPTNN-RITPCOANSA-N -1 3 163.192 0.783 10 0 ACAEHM CO[N-]C(=O)[C@H](N)C1CCCC1 34179639 572062669 /nfs/dbraw/zinc/06/26/69/572062669.db2.gz DDRUCGGIAPTJBK-SSDOTTSWSA-N -1 3 172.228 0.182 10 0 ACAEHM CO[C@@H]1C=C(Br)C(=O)[N-]1 34184744 572063076 /nfs/dbraw/zinc/06/30/76/572063076.db2.gz DYHIQCRUAFJYHK-SCSAIBSYSA-N -1 3 192.012 0.368 10 0 ACAEHM CC[C@H](F)[C@H](N)C(=O)[O-] 34182852 572063080 /nfs/dbraw/zinc/06/30/80/572063080.db2.gz FFBPWYMQRDXRER-IMJSIDKUSA-N -1 3 135.138 0.146 10 0 ACAEHM CO[C@H]1[N-]C(=O)[C@@]2(Cl)N=NC[C@@H]12 34184749 572063146 /nfs/dbraw/zinc/06/31/46/572063146.db2.gz CMAOXOMVQDERFP-RPDRRWSUSA-N -1 3 189.602 0.106 10 0 ACAEHM C[C@@H]1N[C@@H](c2ccccc2[O-])NC1=O 42803047 572063574 /nfs/dbraw/zinc/06/35/74/572063574.db2.gz NWIPHNNRWGMDNZ-IMTBSYHQSA-N -1 3 192.218 0.499 10 0 ACAEHM C[C@H]1N[C@H](c2ccccc2[O-])NC1=O 42803051 572063671 /nfs/dbraw/zinc/06/36/71/572063671.db2.gz NWIPHNNRWGMDNZ-MUWHJKNJSA-N -1 3 192.218 0.499 10 0 ACAEHM CN(C1COC1)C1(C(=O)[O-])CCCC1 687779639 572064343 /nfs/dbraw/zinc/06/43/43/572064343.db2.gz JQYCAIUPBVVKGJ-UHFFFAOYSA-N -1 3 199.250 0.714 10 0 ACAEHM C[C@@H](CN1CCCC1)N/C=C/C(=O)[O-] 235102254 572065050 /nfs/dbraw/zinc/06/50/50/572065050.db2.gz ZBANEWCUERUXAI-MOVJSRMASA-N -1 3 198.266 0.659 10 0 ACAEHM O=C(NCCO)Nc1ccccc1[O-] 34247939 572066130 /nfs/dbraw/zinc/06/61/30/572066130.db2.gz FNBNZSBRESXXKC-UHFFFAOYSA-N -1 3 196.206 0.506 10 0 ACAEHM CO[C@@H]1CCc2c1nc[n-]c2=O 34253756 572066199 /nfs/dbraw/zinc/06/61/99/572066199.db2.gz BPGYEPACKMXBOG-ZCFIWIBFSA-N -1 3 166.180 0.404 10 0 ACAEHM COC(=O)C1=C([O-])[C@@H](OC)CC1 34253753 572066474 /nfs/dbraw/zinc/06/64/74/572066474.db2.gz XZMBAVGSCAACCT-RITPCOANSA-N -1 3 172.180 0.154 10 0 ACAEHM CO[C@H]1CCc2c1nc[n-]c2=O 34253757 572067122 /nfs/dbraw/zinc/06/71/22/572067122.db2.gz BPGYEPACKMXBOG-LURJTMIESA-N -1 3 166.180 0.404 10 0 ACAEHM C[C@@H](CN(C)C)N/C=C/C(=O)[O-] 235097330 572067945 /nfs/dbraw/zinc/06/79/45/572067945.db2.gz GFDDUKLCPHYXAC-KPJROHGDSA-N -1 3 172.228 0.124 10 0 ACAEHM C[P@@](=O)([O-])C[C@@H](F)CN 34282129 572068499 /nfs/dbraw/zinc/06/84/99/572068499.db2.gz QSEZFOAWAVHOBH-BYPYZUCNSA-N -1 3 155.109 0.183 10 0 ACAEHM C[P@](=O)([O-])C[C@@H](F)CN 34282129 572068501 /nfs/dbraw/zinc/06/85/01/572068501.db2.gz QSEZFOAWAVHOBH-BYPYZUCNSA-N -1 3 155.109 0.183 10 0 ACAEHM C[C@@H](CC(=O)[O-])NCc1ccncn1 235101067 572070872 /nfs/dbraw/zinc/07/08/72/572070872.db2.gz CLOWKNHZKPNTTC-ZETCQYMHSA-N -1 3 195.222 0.429 10 0 ACAEHM C[C@@H](CC(=O)[O-])NCc1cccnn1 235101011 572072136 /nfs/dbraw/zinc/07/21/36/572072136.db2.gz FVQGQHWUTMILHY-ZETCQYMHSA-N -1 3 195.222 0.429 10 0 ACAEHM Cc1nn2c(=S)nc(N)cc2[n-]1 34343140 572074424 /nfs/dbraw/zinc/07/44/24/572074424.db2.gz GWIOTDDYUMJICE-UHFFFAOYSA-N -1 3 181.224 0.304 10 0 ACAEHM O[C@@H]1COc2cccc3onc(c23)[N-]1 34381616 572075994 /nfs/dbraw/zinc/07/59/94/572075994.db2.gz RRFWXEVMOKZQAQ-SSDOTTSWSA-N -1 3 192.174 0.951 10 0 ACAEHM CCNc1nc(C)c(C)c(=O)[n-]1 34371081 572076005 /nfs/dbraw/zinc/07/60/05/572076005.db2.gz NYXJWVZIPKRMEF-UHFFFAOYSA-N -1 3 167.212 0.819 10 0 ACAEHM O[C@H]1COc2cccc3onc(c23)[N-]1 34381617 572076011 /nfs/dbraw/zinc/07/60/11/572076011.db2.gz RRFWXEVMOKZQAQ-ZETCQYMHSA-N -1 3 192.174 0.951 10 0 ACAEHM Cn1cccc1-c1c[nH]c(=O)[n-]c1=O 34407780 572079530 /nfs/dbraw/zinc/07/95/30/572079530.db2.gz LILLMKQDKLGYCK-UHFFFAOYSA-N -1 3 191.190 0.069 10 0 ACAEHM CCCS(=O)(=O)c1c[n-]c(C)n1 34414396 572079950 /nfs/dbraw/zinc/07/99/50/572079950.db2.gz ZCRFEVYMOMXPDM-UHFFFAOYSA-N -1 3 188.252 0.902 10 0 ACAEHM CC(=O)Cc1c(C)[nH]c(=S)[n-]c1=O 16855238 572079426 /nfs/dbraw/zinc/07/94/26/572079426.db2.gz WKXFBGPIZYATFT-UHFFFAOYSA-N -1 3 198.247 0.872 10 0 ACAEHM CCO[N-]C(=O)CC 34437265 572081539 /nfs/dbraw/zinc/08/15/39/572081539.db2.gz YYBJGWLBLTTZLN-UHFFFAOYSA-N -1 3 117.148 0.464 10 0 ACAEHM CC(C)c1n[n-]c(=S)[nH]c1=O 16887341 572083602 /nfs/dbraw/zinc/08/36/02/572083602.db2.gz YTIGUGPMOMVZQB-UHFFFAOYSA-N -1 3 171.225 0.951 10 0 ACAEHM CC1(C)C(=O)C=C([O-])C(C)(C)C1O 34452315 572084098 /nfs/dbraw/zinc/08/40/98/572084098.db2.gz CNUWDXNKJPGISZ-UHFFFAOYSA-N -1 3 184.235 0.942 10 0 ACAEHM C[C@H](CC1CC1)NC(=O)c1c[n-]nn1 82693963 572084701 /nfs/dbraw/zinc/08/47/01/572084701.db2.gz XKXRFEWLSLVCJX-ZCFIWIBFSA-N -1 3 194.238 0.723 10 0 ACAEHM C[C@H](CC1CC1)NC(=O)c1cnn[n-]1 82693963 572084702 /nfs/dbraw/zinc/08/47/02/572084702.db2.gz XKXRFEWLSLVCJX-ZCFIWIBFSA-N -1 3 194.238 0.723 10 0 ACAEHM C[C@H](CC1CC1)NC(=O)c1cn[n-]n1 82693963 572084705 /nfs/dbraw/zinc/08/47/05/572084705.db2.gz XKXRFEWLSLVCJX-ZCFIWIBFSA-N -1 3 194.238 0.723 10 0 ACAEHM C[C@@H](CC1CC1)NC(=O)c1c[n-]nn1 82693961 572085863 /nfs/dbraw/zinc/08/58/63/572085863.db2.gz XKXRFEWLSLVCJX-LURJTMIESA-N -1 3 194.238 0.723 10 0 ACAEHM C[C@@H](CC1CC1)NC(=O)c1cnn[n-]1 82693961 572085865 /nfs/dbraw/zinc/08/58/65/572085865.db2.gz XKXRFEWLSLVCJX-LURJTMIESA-N -1 3 194.238 0.723 10 0 ACAEHM C[C@@H](CC1CC1)NC(=O)c1cn[n-]n1 82693961 572085871 /nfs/dbraw/zinc/08/58/71/572085871.db2.gz XKXRFEWLSLVCJX-LURJTMIESA-N -1 3 194.238 0.723 10 0 ACAEHM O=c1[n-]c(=O)c(CC(F)(F)F)c[nH]1 34515425 572089224 /nfs/dbraw/zinc/08/92/24/572089224.db2.gz XYWQPAQYLFWFGA-UHFFFAOYSA-N -1 3 194.112 0.168 10 0 ACAEHM COc1ccc(C(=O)[N-]C=O)cc1 34534162 572091054 /nfs/dbraw/zinc/09/10/54/572091054.db2.gz JBDDQPPJWKYOLG-UHFFFAOYSA-N -1 3 179.175 0.581 10 0 ACAEHM CCC[C@H](C)c1c(N)nc(N)[n-]c1=O 17039615 572092680 /nfs/dbraw/zinc/09/26/80/572092680.db2.gz AGTYDWGRMBSXRV-YFKPBYRVSA-N -1 3 196.254 0.838 10 0 ACAEHM CC[C@H](C)Cc1c(N)nc(N)[n-]c1=O 17039918 572092821 /nfs/dbraw/zinc/09/28/21/572092821.db2.gz JQARGSASOXNLMD-YFKPBYRVSA-N -1 3 196.254 0.523 10 0 ACAEHM CC(=O)Cc1cc(=O)[n-]c(=S)[nH]1 17060186 572093187 /nfs/dbraw/zinc/09/31/87/572093187.db2.gz YUOHGFAOPVTETJ-UHFFFAOYSA-N -1 3 184.220 0.602 10 0 ACAEHM CC[C@@H](C)Cc1c(N)nc(N)[n-]c1=O 17039916 572093790 /nfs/dbraw/zinc/09/37/90/572093790.db2.gz JQARGSASOXNLMD-RXMQYKEDSA-N -1 3 196.254 0.523 10 0 ACAEHM Nc1ncc2cc(CO)cc([O-])c2n1 34580738 572094837 /nfs/dbraw/zinc/09/48/37/572094837.db2.gz GPJHMNRISIUJTD-UHFFFAOYSA-N -1 3 191.190 0.410 10 0 ACAEHM C[C@@H](CO)NCc1occc1C(=O)[O-] 235129637 572095654 /nfs/dbraw/zinc/09/56/54/572095654.db2.gz KLFHBSMIAATOMU-LURJTMIESA-N -1 3 199.206 0.448 10 0 ACAEHM O=S1(=O)NCCc2ccc([O-])cc21 34566043 572096353 /nfs/dbraw/zinc/09/63/53/572096353.db2.gz QJAFHQBDVJTCCZ-UHFFFAOYSA-N -1 3 199.231 0.227 10 0 ACAEHM [NH3+][C@@H]1C=C(P(=O)([O-])[O-])CCC1 34589282 572098398 /nfs/dbraw/zinc/09/83/98/572098398.db2.gz IVLQAQSWRDYMOC-YFKPBYRVSA-N -1 3 177.140 0.559 10 0 ACAEHM CC[C@H](C(=O)[O-])N(C)CC(N)=S 82759135 572098236 /nfs/dbraw/zinc/09/82/36/572098236.db2.gz JKXIHUZUEAHPAQ-RXMQYKEDSA-N -1 3 190.268 0.068 10 0 ACAEHM CC[C@@H](C(=O)[O-])N(C)CC(N)=S 82759134 572098433 /nfs/dbraw/zinc/09/84/33/572098433.db2.gz JKXIHUZUEAHPAQ-YFKPBYRVSA-N -1 3 190.268 0.068 10 0 ACAEHM CC(C)Cc1oc(=O)[n-]c1CO 34596572 572098893 /nfs/dbraw/zinc/09/88/93/572098893.db2.gz VKELRJGACUZMHZ-UHFFFAOYSA-N -1 3 171.196 0.659 10 0 ACAEHM [NH3+][C@H]1C=C(P(=O)([O-])[O-])CCC1 34589284 572098968 /nfs/dbraw/zinc/09/89/68/572098968.db2.gz IVLQAQSWRDYMOC-RXMQYKEDSA-N -1 3 177.140 0.559 10 0 ACAEHM CC(C)c1nc2[nH]cnc2c(=O)[n-]1 17164828 572099832 /nfs/dbraw/zinc/09/98/32/572099832.db2.gz LMCBXTXZHQMBAF-UHFFFAOYSA-N -1 3 178.195 0.770 10 0 ACAEHM CCc1cc2nc(CN)cc(=O)n2[n-]1 71467877 572100369 /nfs/dbraw/zinc/10/03/69/572100369.db2.gz CTHIXNJQLYBZOO-UHFFFAOYSA-N -1 3 192.222 0.044 10 0 ACAEHM COc1cc(C(=O)C=O)ccc1[O-] 34624188 572102527 /nfs/dbraw/zinc/10/25/27/572102527.db2.gz HYBBVTSLESCGCG-UHFFFAOYSA-N -1 3 180.159 0.782 10 0 ACAEHM CC(C)OC([O-])=NC(N)=S 34627559 572102857 /nfs/dbraw/zinc/10/28/57/572102857.db2.gz MTHXZOOQNICMEW-UHFFFAOYSA-N -1 3 162.214 0.365 10 0 ACAEHM CC(C)OC(=O)[N-]C(N)=S 34627559 572102859 /nfs/dbraw/zinc/10/28/59/572102859.db2.gz MTHXZOOQNICMEW-UHFFFAOYSA-N -1 3 162.214 0.365 10 0 ACAEHM CC(C)(O)c1cc2c[n-]c(=O)nc2o1 34638739 572103799 /nfs/dbraw/zinc/10/37/99/572103799.db2.gz DERWFDHGZBNKIB-UHFFFAOYSA-N -1 3 194.190 0.744 10 0 ACAEHM CC(=O)c1cc(CO)c([O-])cc1O 34741784 572104169 /nfs/dbraw/zinc/10/41/69/572104169.db2.gz YJMAIGNEYZKZSS-UHFFFAOYSA-N -1 3 182.175 0.793 10 0 ACAEHM O=C1Cc2c(O)ccc([O-])c21 34741074 572104294 /nfs/dbraw/zinc/10/42/94/572104294.db2.gz BKBYSQQXQCYRPE-UHFFFAOYSA-N -1 3 150.133 0.837 10 0 ACAEHM CC[C@H]1N[C@H](C(=O)[O-])Cc2[nH]cnc21 71478771 572104416 /nfs/dbraw/zinc/10/44/16/572104416.db2.gz GWPJNOGARJCNDK-VDTYLAMSSA-N -1 3 195.222 0.460 10 0 ACAEHM CC[C@H]1N[C@H](C(=O)[O-])Cc2nc[nH]c21 71478771 572104419 /nfs/dbraw/zinc/10/44/19/572104419.db2.gz GWPJNOGARJCNDK-VDTYLAMSSA-N -1 3 195.222 0.460 10 0 ACAEHM CC(C)(N)C(F)(F)CC(=O)[O-] 17414690 572104455 /nfs/dbraw/zinc/10/44/55/572104455.db2.gz YVVIPOMUSRYETR-UHFFFAOYSA-N -1 3 167.155 0.834 10 0 ACAEHM CC(C)(C)OC([O-])=NC(N)=O 17409857 572104532 /nfs/dbraw/zinc/10/45/32/572104532.db2.gz SOSYJTMKRFNDSU-UHFFFAOYSA-N -1 3 160.173 0.590 10 0 ACAEHM CC(C)(C)OC(=O)N=C(N)[O-] 17409857 572104533 /nfs/dbraw/zinc/10/45/33/572104533.db2.gz SOSYJTMKRFNDSU-UHFFFAOYSA-N -1 3 160.173 0.590 10 0 ACAEHM CC(C)(C)OC(=O)[N-]C(N)=O 17409857 572104535 /nfs/dbraw/zinc/10/45/35/572104535.db2.gz SOSYJTMKRFNDSU-UHFFFAOYSA-N -1 3 160.173 0.590 10 0 ACAEHM CC[C@@H]1N[C@H](C(=O)[O-])Cc2[nH]cnc21 71478773 572105400 /nfs/dbraw/zinc/10/54/00/572105400.db2.gz GWPJNOGARJCNDK-FSPLSTOPSA-N -1 3 195.222 0.460 10 0 ACAEHM CC[C@@H]1N[C@H](C(=O)[O-])Cc2nc[nH]c21 71478773 572105402 /nfs/dbraw/zinc/10/54/02/572105402.db2.gz GWPJNOGARJCNDK-FSPLSTOPSA-N -1 3 195.222 0.460 10 0 ACAEHM CCN1CCO[C@H](C)[C@@H]1CC(=O)[O-] 71478252 572105652 /nfs/dbraw/zinc/10/56/52/572105652.db2.gz CHBVJEGDXNFGNG-SFYZADRCSA-N -1 3 187.239 0.570 10 0 ACAEHM CC[C@@H]1N[C@@H](C(=O)[O-])Cc2[nH]cnc21 71478770 572105990 /nfs/dbraw/zinc/10/59/90/572105990.db2.gz GWPJNOGARJCNDK-CAHLUQPWSA-N -1 3 195.222 0.460 10 0 ACAEHM CC[C@@H]1N[C@@H](C(=O)[O-])Cc2nc[nH]c21 71478770 572105993 /nfs/dbraw/zinc/10/59/93/572105993.db2.gz GWPJNOGARJCNDK-CAHLUQPWSA-N -1 3 195.222 0.460 10 0 ACAEHM CCN1CCO[C@@H](C)[C@@H]1CC(=O)[O-] 71478254 572106252 /nfs/dbraw/zinc/10/62/52/572106252.db2.gz CHBVJEGDXNFGNG-YUMQZZPRSA-N -1 3 187.239 0.570 10 0 ACAEHM CC[C@H]1N[C@@H](C(=O)[O-])Cc2[nH]cnc21 71478769 572106387 /nfs/dbraw/zinc/10/63/87/572106387.db2.gz GWPJNOGARJCNDK-IYSWYEEDSA-N -1 3 195.222 0.460 10 0 ACAEHM CC[C@H]1N[C@@H](C(=O)[O-])Cc2nc[nH]c21 71478769 572106392 /nfs/dbraw/zinc/10/63/92/572106392.db2.gz GWPJNOGARJCNDK-IYSWYEEDSA-N -1 3 195.222 0.460 10 0 ACAEHM NCCSC(=O)CCC(=O)[O-] 205559781 572106660 /nfs/dbraw/zinc/10/66/60/572106660.db2.gz VWZXEYSSWFSGTQ-UHFFFAOYSA-N -1 3 177.225 0.070 10 0 ACAEHM NCc1ccsc1CC(=O)[O-] 34768318 572106910 /nfs/dbraw/zinc/10/69/10/572106910.db2.gz AMUABBXHRJDNHV-UHFFFAOYSA-N -1 3 171.221 0.834 10 0 ACAEHM CCOC([O-])=NC=S 34744996 572108515 /nfs/dbraw/zinc/10/85/15/572108515.db2.gz MSZPFULJLXRIMM-UHFFFAOYSA-N -1 3 133.172 0.690 10 0 ACAEHM CCOC(=O)[N-]C=S 34744996 572108520 /nfs/dbraw/zinc/10/85/20/572108520.db2.gz MSZPFULJLXRIMM-UHFFFAOYSA-N -1 3 133.172 0.690 10 0 ACAEHM CCc1onc(C(=O)[O-])c1CN 34925279 572112424 /nfs/dbraw/zinc/11/24/24/572112424.db2.gz CFYBHCBDUOQFEV-UHFFFAOYSA-N -1 3 170.168 0.394 10 0 ACAEHM C[C@@H](CNCc1cccnn1)C(=O)[O-] 235144256 572114948 /nfs/dbraw/zinc/11/49/48/572114948.db2.gz MZMZLIXCVDXGLW-ZETCQYMHSA-N -1 3 195.222 0.287 10 0 ACAEHM CCc1[n-][nH]c(=O)c1CN 17792956 572115185 /nfs/dbraw/zinc/11/51/85/572115185.db2.gz OIJKAYMPAJUMNA-UHFFFAOYSA-N -1 3 141.174 0.136 10 0 ACAEHM C[C@@H](CNCc1ccncn1)C(=O)[O-] 235149336 572118682 /nfs/dbraw/zinc/11/86/82/572118682.db2.gz DENMGTUWNRDSEL-ZETCQYMHSA-N -1 3 195.222 0.287 10 0 ACAEHM COc1cccc(CNCC(=O)[O-])n1 69637732 572128126 /nfs/dbraw/zinc/12/81/26/572128126.db2.gz FTJFJFNFOYFFIA-UHFFFAOYSA-N -1 3 196.206 0.264 10 0 ACAEHM CCCn1cnc2c(=O)[n-]cnc21 18204022 572138823 /nfs/dbraw/zinc/13/88/23/572138823.db2.gz CFVLOIWZKLJNRW-UHFFFAOYSA-N -1 3 178.195 0.530 10 0 ACAEHM CO[C@H](CN1CC[C@H]1C)C(=O)[O-] 300379600 572144502 /nfs/dbraw/zinc/14/45/02/572144502.db2.gz YINLDENISKHVII-RNFRBKRXSA-N -1 3 173.212 0.180 10 0 ACAEHM Cc1cc2[nH][nH]cc-2c1[O-] 18289724 572148034 /nfs/dbraw/zinc/14/80/34/572148034.db2.gz BZGCTNYNTIPDHV-BYPYZUCNSA-N -1 3 136.154 0.785 10 0 ACAEHM Cc1cc2[nH][nH]cc-2c1[O-] 18298650 572148790 /nfs/dbraw/zinc/14/87/90/572148790.db2.gz BZGCTNYNTIPDHV-SCSAIBSYSA-N -1 3 136.154 0.785 10 0 ACAEHM CC(C)CCc1nc(N)cc(=O)[n-]1 43374117 572154382 /nfs/dbraw/zinc/15/43/82/572154382.db2.gz QSDRKQALGYAPDJ-UHFFFAOYSA-N -1 3 181.239 0.941 10 0 ACAEHM O=c1cc2c(n[n-]1)OCC2 18531511 572158563 /nfs/dbraw/zinc/15/85/63/572158563.db2.gz TTZUAMXPATVYQV-UHFFFAOYSA-N -1 3 138.126 0.117 10 0 ACAEHM COC(=O)C(=C(C)[O-])c1ccccn1 71506241 572159949 /nfs/dbraw/zinc/15/99/49/572159949.db2.gz ZTAAMZKDMUDDHD-VIFPVBQESA-N -1 3 193.202 0.927 10 0 ACAEHM COC(=O)C(=C(C)[O-])c1cccnc1 71506244 572159970 /nfs/dbraw/zinc/15/99/70/572159970.db2.gz VAZLHXNFMCARJX-SECBINFHSA-N -1 3 193.202 0.927 10 0 ACAEHM O=Cc1nc2cnoc2[n-]1 18484905 572160005 /nfs/dbraw/zinc/16/00/05/572160005.db2.gz IYKSYOODQILMDA-UHFFFAOYSA-N -1 3 137.098 0.363 10 0 ACAEHM O=Cc1nc2oncc2[n-]1 18484905 572160006 /nfs/dbraw/zinc/16/00/06/572160006.db2.gz IYKSYOODQILMDA-UHFFFAOYSA-N -1 3 137.098 0.363 10 0 ACAEHM O=Cc1nc2c[n-]oc-2n1 18484905 572160010 /nfs/dbraw/zinc/16/00/10/572160010.db2.gz IYKSYOODQILMDA-UHFFFAOYSA-N -1 3 137.098 0.363 10 0 ACAEHM COC(=O)C(=C(C)[O-])c1cccnc1 71506243 572160265 /nfs/dbraw/zinc/16/02/65/572160265.db2.gz VAZLHXNFMCARJX-VIFPVBQESA-N -1 3 193.202 0.927 10 0 ACAEHM [O-]c1cnc2c(c1)CNC2 18531854 572160747 /nfs/dbraw/zinc/16/07/47/572160747.db2.gz WOKOSMBASDJGIV-UHFFFAOYSA-N -1 3 136.154 0.390 10 0 ACAEHM COC(=O)C(=C(C)[O-])c1ccccn1 71506242 572161507 /nfs/dbraw/zinc/16/15/07/572161507.db2.gz ZTAAMZKDMUDDHD-SECBINFHSA-N -1 3 193.202 0.927 10 0 ACAEHM [O-]c1ccc2cnnn2c1 18555682 572161829 /nfs/dbraw/zinc/16/18/29/572161829.db2.gz AOTPFOJNOWENGW-UHFFFAOYSA-N -1 3 135.126 0.435 10 0 ACAEHM COC(=O)C(=C(C)[O-])c1ccncc1 71506246 572161850 /nfs/dbraw/zinc/16/18/50/572161850.db2.gz VKXZVRARXUHVTA-SECBINFHSA-N -1 3 193.202 0.927 10 0 ACAEHM [O-]c1ccc2onnc2c1 18617294 572162975 /nfs/dbraw/zinc/16/29/75/572162975.db2.gz GAKQRYVEZWMWOT-UHFFFAOYSA-N -1 3 136.110 0.928 10 0 ACAEHM [O-]c1ccc2nnoc2c1 18615201 572163863 /nfs/dbraw/zinc/16/38/63/572163863.db2.gz NZASMCFENVOBFK-UHFFFAOYSA-N -1 3 136.110 0.928 10 0 ACAEHM COCCN1CCC(=CC(=O)[O-])CC1 71507869 572165168 /nfs/dbraw/zinc/16/51/68/572165168.db2.gz JIANHAAMWFQZKU-UHFFFAOYSA-N -1 3 199.250 0.740 10 0 ACAEHM O=c1ccnc([C@@H]2C[C@H]3CC[C@@H]2O3)[n-]1 69975302 572166837 /nfs/dbraw/zinc/16/68/37/572166837.db2.gz YPDKVZARMSJBLL-PRJMDXOYSA-N -1 3 192.218 0.805 10 0 ACAEHM C[C@H]1NCc2c1[n-][nH]c2=O 18724601 572167408 /nfs/dbraw/zinc/16/74/08/572167408.db2.gz MGIWGVBJEWFFRJ-GSVOUGTGSA-N -1 3 139.158 0.280 10 0 ACAEHM C[C@@H]1NCc2c1[n-][nH]c2=O 18724599 572167680 /nfs/dbraw/zinc/16/76/80/572167680.db2.gz MGIWGVBJEWFFRJ-VKHMYHEASA-N -1 3 139.158 0.280 10 0 ACAEHM O=c1ccnc([C@H]2C[C@H]3CC[C@@H]2O3)[n-]1 69975303 572167852 /nfs/dbraw/zinc/16/78/52/572167852.db2.gz YPDKVZARMSJBLL-CSMHCCOUSA-N -1 3 192.218 0.805 10 0 ACAEHM CCN[C@](C)(C(=O)[O-])c1cnccn1 70026058 572168207 /nfs/dbraw/zinc/16/82/07/572168207.db2.gz KIIQFGKQXSFWJX-VIFPVBQESA-N -1 3 195.222 0.386 10 0 ACAEHM CCCCCC(=O)[C@H](N)CC(=O)[O-] 82183102 572168902 /nfs/dbraw/zinc/16/89/02/572168902.db2.gz AWGBUZUCLJMVFY-SSDOTTSWSA-N -1 3 187.239 0.938 10 0 ACAEHM C[C@@H](CN/C=C/C(=O)[O-])N(C)C 235158870 572169620 /nfs/dbraw/zinc/16/96/20/572169620.db2.gz CULQBWJGGITFSA-KPJROHGDSA-N -1 3 172.228 0.124 10 0 ACAEHM CCC[C@@H](C)CN1CC(=O)[N-]C1=O 70064670 572174857 /nfs/dbraw/zinc/17/48/57/572174857.db2.gz NIAAAPVMGWTZBB-SSDOTTSWSA-N -1 3 184.239 0.974 10 0 ACAEHM CCc1c(CN)o[n-]c1=O 19048480 572174596 /nfs/dbraw/zinc/17/45/96/572174596.db2.gz DIDDMONHKBKTJX-UHFFFAOYSA-N -1 3 142.158 0.401 10 0 ACAEHM CCCCCN1CC(=O)[N-]C1=O 70064645 572175602 /nfs/dbraw/zinc/17/56/02/572175602.db2.gz WKRNEHHARBORLF-UHFFFAOYSA-N -1 3 170.212 0.728 10 0 ACAEHM CCC[C@H](C)CN1CC(=O)[N-]C1=O 70064671 572175692 /nfs/dbraw/zinc/17/56/92/572175692.db2.gz NIAAAPVMGWTZBB-ZETCQYMHSA-N -1 3 184.239 0.974 10 0 ACAEHM CCc1nc2onc(C)c2c(=O)[n-]1 35537754 572178493 /nfs/dbraw/zinc/17/84/93/572178493.db2.gz YCSHHUQQQJDBAT-UHFFFAOYSA-N -1 3 179.179 0.782 10 0 ACAEHM N[C@]1(C(=O)[O-])CCNc2sccc21 84256607 572183359 /nfs/dbraw/zinc/18/33/59/572183359.db2.gz ADABNVFNRWAKJL-MRVPVSSYSA-N -1 3 198.247 0.802 10 0 ACAEHM C[C@H](CN1CCOC[C@H]1C)C(=O)[O-] 35777123 572184712 /nfs/dbraw/zinc/18/47/12/572184712.db2.gz HIZQCOCCAJDFGW-HTQZYQBOSA-N -1 3 187.239 0.428 10 0 ACAEHM C[C@H]1COCCN1C[C@@H](C)C(=O)[O-] 35777126 572184027 /nfs/dbraw/zinc/18/40/27/572184027.db2.gz HIZQCOCCAJDFGW-SFYZADRCSA-N -1 3 187.239 0.428 10 0 ACAEHM Cc1nccnc1[C@@H](C)NCC(=O)[O-] 235177267 572186262 /nfs/dbraw/zinc/18/62/62/572186262.db2.gz WUHQXSXRSJBOMK-SSDOTTSWSA-N -1 3 195.222 0.520 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cccc(O)c1 19485673 572186772 /nfs/dbraw/zinc/18/67/72/572186772.db2.gz SWQQBBFUZXFEDV-SECBINFHSA-N -1 3 181.191 0.651 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccc(O)c1 19485671 572187697 /nfs/dbraw/zinc/18/76/97/572187697.db2.gz SWQQBBFUZXFEDV-VIFPVBQESA-N -1 3 181.191 0.651 10 0 ACAEHM O=C([O-])[C@@H]1CNCc2cccn21 112964446 572189146 /nfs/dbraw/zinc/18/91/46/572189146.db2.gz JNGGFNOWQVCXGG-ZETCQYMHSA-N -1 3 166.180 0.217 10 0 ACAEHM O=C([O-])[C@H]1CNCc2cccn21 112964447 572190620 /nfs/dbraw/zinc/19/06/20/572190620.db2.gz JNGGFNOWQVCXGG-SSDOTTSWSA-N -1 3 166.180 0.217 10 0 ACAEHM O=[N+]([O-])Nc1ccccc1[O-] 112972044 572191463 /nfs/dbraw/zinc/19/14/63/572191463.db2.gz DZQXQAXLDXJEAG-UHFFFAOYSA-N -1 3 154.125 0.996 10 0 ACAEHM CCCOCCC(=O)[N-]OCC 83116852 572193936 /nfs/dbraw/zinc/19/39/36/572193936.db2.gz OXCAQNHNGGWZIO-UHFFFAOYSA-N -1 3 175.228 0.871 10 0 ACAEHM Cc1ncc(CNCC(=O)[O-])s1 37797149 572192917 /nfs/dbraw/zinc/19/29/17/572192917.db2.gz NDHTWSWLBRGCEN-UHFFFAOYSA-N -1 3 186.236 0.626 10 0 ACAEHM CCC[C@H](N)C(=O)[N-]OCC 83116788 572193953 /nfs/dbraw/zinc/19/39/53/572193953.db2.gz DZVSSHGJIXSKRV-LURJTMIESA-N -1 3 160.217 0.182 10 0 ACAEHM CCCC[C@@H](N)C(=O)[N-]OCC 83116647 572193828 /nfs/dbraw/zinc/19/38/28/572193828.db2.gz IJCIAZYHMLJIHE-SSDOTTSWSA-N -1 3 174.244 0.572 10 0 ACAEHM CCO[N-]C(=O)[C@H](N)[C@H](C)CC 83116782 572194235 /nfs/dbraw/zinc/19/42/35/572194235.db2.gz LGDNJNLFPMJXSU-RNFRBKRXSA-N -1 3 174.244 0.428 10 0 ACAEHM CCC[C@@H](N)C(=O)[N-]OCC 83116790 572194280 /nfs/dbraw/zinc/19/42/80/572194280.db2.gz DZVSSHGJIXSKRV-ZCFIWIBFSA-N -1 3 160.217 0.182 10 0 ACAEHM CC(C)c1cc(=O)[n-]c(NCCN)n1 19689811 572194970 /nfs/dbraw/zinc/19/49/70/572194970.db2.gz CJFNJDMKWYGCKI-UHFFFAOYSA-N -1 3 196.254 0.264 10 0 ACAEHM CCCC[C@H](N)C(=O)[N-]OCC 83116646 572195577 /nfs/dbraw/zinc/19/55/77/572195577.db2.gz IJCIAZYHMLJIHE-ZETCQYMHSA-N -1 3 174.244 0.572 10 0 ACAEHM CC[C@](C)(CO)[N-]c1nc(C)no1 234087290 572195897 /nfs/dbraw/zinc/19/58/97/572195897.db2.gz UOERSHCXFGLVMO-MRVPVSSYSA-N -1 3 185.227 0.951 10 0 ACAEHM CCCOCCC(=O)[N-]OC 83116838 572196126 /nfs/dbraw/zinc/19/61/26/572196126.db2.gz XMELNYABMQXECY-UHFFFAOYSA-N -1 3 161.201 0.481 10 0 ACAEHM Cc1ccc2c(c1)CC(=O)[N-]C2=O 36244049 572196452 /nfs/dbraw/zinc/19/64/52/572196452.db2.gz DEXMFSIQYZYIJJ-UHFFFAOYSA-N -1 3 175.187 0.808 10 0 ACAEHM O=c1[n-]ccnc1OCCCCCO 300973457 572199124 /nfs/dbraw/zinc/19/91/24/572199124.db2.gz XJBUFPOCLBWNSC-UHFFFAOYSA-N -1 3 198.222 0.724 10 0 ACAEHM CCNCc1ccc(C(=O)[O-])cn1 83137529 572200646 /nfs/dbraw/zinc/20/06/46/572200646.db2.gz WWSYTURGNVPICD-UHFFFAOYSA-N -1 3 180.207 0.889 10 0 ACAEHM C[C@@H]1CCN(/C=C\C(=O)[O-])C[C@H]1O 393352074 572203910 /nfs/dbraw/zinc/20/39/10/572203910.db2.gz YNQLNBAOIKDXCR-IZOSAOGQSA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@@H]1CCN(/C=C\C(=O)[O-])C[C@@H]1O 393352077 572203351 /nfs/dbraw/zinc/20/33/51/572203351.db2.gz YNQLNBAOIKDXCR-RGEPLVOSSA-N -1 3 185.223 0.287 10 0 ACAEHM CC(=O)CCCCO[N-]C(C)=O 393350971 572203431 /nfs/dbraw/zinc/20/34/31/572203431.db2.gz SSSDDKVMAGYTTJ-UHFFFAOYSA-N -1 3 173.212 0.813 10 0 ACAEHM C=CC(=O)[N-]C(=O)OCC 36419687 572206383 /nfs/dbraw/zinc/20/63/83/572206383.db2.gz IPZIVCLZBFDXTA-UHFFFAOYSA-N -1 3 143.142 0.445 10 0 ACAEHM COc1cc(C=O)c(N)cc1[O-] 36419889 572207990 /nfs/dbraw/zinc/20/79/90/572207990.db2.gz ARABJLXJILJWJN-UHFFFAOYSA-N -1 3 167.164 0.796 10 0 ACAEHM CC(=O)Oc1cc([O-])ccc1C(N)=O 36438496 572208395 /nfs/dbraw/zinc/20/83/95/572208395.db2.gz JRRQGGMCHAHGAB-UHFFFAOYSA-N -1 3 195.174 0.416 10 0 ACAEHM O=C1[N-]NC(=S)Nc2ncccc21 36459370 572210337 /nfs/dbraw/zinc/21/03/37/572210337.db2.gz AIOZRJDQAXVFNK-UHFFFAOYSA-N -1 3 194.219 0.026 10 0 ACAEHM CCOC(=O)CCC(=O)[N-]OC 70267325 572212964 /nfs/dbraw/zinc/21/29/64/572212964.db2.gz VNPDOGGNTWSRHC-UHFFFAOYSA-N -1 3 175.184 0.007 10 0 ACAEHM Cc1ccc(S(=O)(=O)[N-]N)s1 20255595 572213054 /nfs/dbraw/zinc/21/30/54/572213054.db2.gz FCKGCGKBIFOJHE-UHFFFAOYSA-N -1 3 192.265 0.209 10 0 ACAEHM C[C@@H]([C@H](N)C(=O)[O-])C1(C)N=N1 36486870 572213435 /nfs/dbraw/zinc/21/34/35/572213435.db2.gz ATRUNCZTZLWNMQ-IMJSIDKUSA-N -1 3 157.173 0.216 10 0 ACAEHM C[C@H](c1cnn(C)c1)N(C)CC(=O)[O-] 83403604 572213510 /nfs/dbraw/zinc/21/35/10/572213510.db2.gz IKSXELKHUUUVAQ-SSDOTTSWSA-N -1 3 197.238 0.498 10 0 ACAEHM C[C@@H]([C@@H](N)C(=O)[O-])C1(C)N=N1 36486874 572213620 /nfs/dbraw/zinc/21/36/20/572213620.db2.gz ATRUNCZTZLWNMQ-IUYQGCFVSA-N -1 3 157.173 0.216 10 0 ACAEHM C[C@@H](c1cnn(C)c1)N(C)CC(=O)[O-] 83403602 572213648 /nfs/dbraw/zinc/21/36/48/572213648.db2.gz IKSXELKHUUUVAQ-ZETCQYMHSA-N -1 3 197.238 0.498 10 0 ACAEHM C[C@H]([C@@H](N)C(=O)[O-])C1(C)N=N1 36486876 572214307 /nfs/dbraw/zinc/21/43/07/572214307.db2.gz ATRUNCZTZLWNMQ-QWWZWVQMSA-N -1 3 157.173 0.216 10 0 ACAEHM CCCOC([O-])=NC(N)=S 196474657 572214432 /nfs/dbraw/zinc/21/44/32/572214432.db2.gz FNKBRKJZCSEGKL-UHFFFAOYSA-N -1 3 162.214 0.366 10 0 ACAEHM CCCOC(=O)[N-]C(N)=S 196474657 572214433 /nfs/dbraw/zinc/21/44/33/572214433.db2.gz FNKBRKJZCSEGKL-UHFFFAOYSA-N -1 3 162.214 0.366 10 0 ACAEHM COCCCc1nc(N)c(C)c(=O)[n-]1 83438963 572214487 /nfs/dbraw/zinc/21/44/87/572214487.db2.gz MHYHNAKLJGFDPZ-UHFFFAOYSA-N -1 3 197.238 0.240 10 0 ACAEHM CCc1cc(=O)[n-]c(CCCOC)n1 83438978 572214502 /nfs/dbraw/zinc/21/45/02/572214502.db2.gz ZFRLAUQEQOBLKW-UHFFFAOYSA-N -1 3 196.250 0.911 10 0 ACAEHM COCCCc1nc(C)cc(=O)[n-]1 83438975 572214765 /nfs/dbraw/zinc/21/47/65/572214765.db2.gz RLUIZLNVGXVHOL-UHFFFAOYSA-N -1 3 182.223 0.657 10 0 ACAEHM COCCCc1nccc(=O)[n-]1 83438980 572215310 /nfs/dbraw/zinc/21/53/10/572215310.db2.gz PNGLYJLQZOQHEN-UHFFFAOYSA-N -1 3 168.196 0.349 10 0 ACAEHM COCCCc1nc(C)c(C)c(=O)[n-]1 83438981 572215810 /nfs/dbraw/zinc/21/58/10/572215810.db2.gz HQPPULISSMNISU-UHFFFAOYSA-N -1 3 196.250 0.966 10 0 ACAEHM CCCNCc1cc(C(=O)[O-])no1 26547788 572216779 /nfs/dbraw/zinc/21/67/79/572216779.db2.gz HARAAZUNOBOKSW-UHFFFAOYSA-N -1 3 184.195 0.872 10 0 ACAEHM CCCSCc1nc(N)cc(=O)[n-]1 83486625 572226962 /nfs/dbraw/zinc/22/69/62/572226962.db2.gz MROLNMKORCLDGE-UHFFFAOYSA-N -1 3 199.279 0.995 10 0 ACAEHM CC(C)Cc1nc(N)cc(=O)[n-]1 20594174 572228234 /nfs/dbraw/zinc/22/82/34/572228234.db2.gz VWIXSUNRGQXMNB-UHFFFAOYSA-N -1 3 167.212 0.551 10 0 ACAEHM C[C@@H](NCCO)c1ccc(C(=O)[O-])o1 235202994 572228517 /nfs/dbraw/zinc/22/85/17/572228517.db2.gz LGPLCVUOZYGGOX-ZCFIWIBFSA-N -1 3 199.206 0.621 10 0 ACAEHM C[C@@H](NCc1cccnn1)C(=O)[O-] 235203141 572229345 /nfs/dbraw/zinc/22/93/45/572229345.db2.gz BQHGSQKGGWEJGB-ZCFIWIBFSA-N -1 3 181.195 0.039 10 0 ACAEHM C[C@H]1CC(C)(C)N1Cc1nn[n-]n1 687713494 572230974 /nfs/dbraw/zinc/23/09/74/572230974.db2.gz JTOVLLKRJHJQNK-LURJTMIESA-N -1 3 181.243 0.573 10 0 ACAEHM C[C@@H]1CC(C)(C)N1Cc1nn[n-]n1 687713495 572231043 /nfs/dbraw/zinc/23/10/43/572231043.db2.gz JTOVLLKRJHJQNK-ZCFIWIBFSA-N -1 3 181.243 0.573 10 0 ACAEHM C[C@@H](C(=O)[O-])N(C)[C@H](C)C(N)=S 45147069 572243016 /nfs/dbraw/zinc/24/30/16/572243016.db2.gz FQUIQFULVSJHEL-UHNVWZDZSA-N -1 3 190.268 0.066 10 0 ACAEHM CCC[N-]S(=O)(=O)C(F)F 37064518 572234956 /nfs/dbraw/zinc/23/49/56/572234956.db2.gz MVEUVBWJGIJRNF-UHFFFAOYSA-N -1 3 173.184 0.538 10 0 ACAEHM C[C@H](NCC(=O)[O-])c1cc[nH]n1 37907053 572239183 /nfs/dbraw/zinc/23/91/83/572239183.db2.gz LLYFQUXIXQBALF-YFKPBYRVSA-N -1 3 169.184 0.145 10 0 ACAEHM CNCc1cn([C@@H](C)C(=O)[O-])cn1 234394801 572243353 /nfs/dbraw/zinc/24/33/53/572243353.db2.gz CGYKXLCYJWDQBN-LURJTMIESA-N -1 3 183.211 0.248 10 0 ACAEHM CNCc1cn([C@H](C)C(=O)[O-])cn1 234394931 572243175 /nfs/dbraw/zinc/24/31/75/572243175.db2.gz CGYKXLCYJWDQBN-ZCFIWIBFSA-N -1 3 183.211 0.248 10 0 ACAEHM Cc1cc(=O)[n-]c2oc(=O)ccc12 59869745 572327486 /nfs/dbraw/zinc/32/74/86/572327486.db2.gz LLXXDGZPFIVCHE-UHFFFAOYSA-N -1 3 177.159 0.790 10 0 ACAEHM CCCCCO[N-]C(=O)CN 238195636 572328040 /nfs/dbraw/zinc/32/80/40/572328040.db2.gz SUQITWMSYUHUKE-UHFFFAOYSA-N -1 3 160.217 0.183 10 0 ACAEHM N[C@H](CC(=O)[O-])c1ccc(CO)cn1 238624858 572329755 /nfs/dbraw/zinc/32/97/55/572329755.db2.gz VKVQOIQWGGDUKR-SSDOTTSWSA-N -1 3 196.206 0.048 10 0 ACAEHM CCOCCCN1CC(C(=O)[O-])C1 83552385 572333578 /nfs/dbraw/zinc/33/35/78/572333578.db2.gz IVYRGRXWAZOHFR-UHFFFAOYSA-N -1 3 187.239 0.429 10 0 ACAEHM CC(C)[C@@H](CC(=O)[C@H](C)N)C(=O)[O-] 238207930 572335919 /nfs/dbraw/zinc/33/59/19/572335919.db2.gz RCFIVWNHIUESEW-NKWVEPMBSA-N -1 3 187.239 0.650 10 0 ACAEHM CC(C)[C@@H](CC(=O)[C@@H](C)N)C(=O)[O-] 238207903 572336581 /nfs/dbraw/zinc/33/65/81/572336581.db2.gz RCFIVWNHIUESEW-RNFRBKRXSA-N -1 3 187.239 0.650 10 0 ACAEHM Cc1nn(C)cc1[C@@H](C)NCC(=O)[O-] 83569434 572337892 /nfs/dbraw/zinc/33/78/92/572337892.db2.gz NOAORNIWENCAOV-ZCFIWIBFSA-N -1 3 197.238 0.464 10 0 ACAEHM Cc1cc(=O)[n-]c(C2CCOCC2)n1 52175935 572337893 /nfs/dbraw/zinc/33/78/93/572337893.db2.gz ISUUUTAJQUCLAE-UHFFFAOYSA-N -1 3 194.234 0.972 10 0 ACAEHM Cc1nn(C)cc1[C@H](C)NCC(=O)[O-] 83569435 572338771 /nfs/dbraw/zinc/33/87/71/572338771.db2.gz NOAORNIWENCAOV-LURJTMIESA-N -1 3 197.238 0.464 10 0 ACAEHM COCCOC(=O)c1cn[n-]c1 307983175 572339661 /nfs/dbraw/zinc/33/96/61/572339661.db2.gz PZRJAQILFAXPEA-UHFFFAOYSA-N -1 3 170.168 0.213 10 0 ACAEHM CC[C@H](CNc1nccn1C)C(=O)[O-] 83603450 572339938 /nfs/dbraw/zinc/33/99/38/572339938.db2.gz PMFOHSQUUXIASX-SSDOTTSWSA-N -1 3 197.238 0.943 10 0 ACAEHM CCCCn1cc(F)c(=O)[n-]c1=O 39384327 572340149 /nfs/dbraw/zinc/34/01/49/572340149.db2.gz RCHKDVLSPJBSLU-UHFFFAOYSA-N -1 3 186.186 0.476 10 0 ACAEHM CC[C@@H](CNc1nccn1C)C(=O)[O-] 83603449 572342254 /nfs/dbraw/zinc/34/22/54/572342254.db2.gz PMFOHSQUUXIASX-ZETCQYMHSA-N -1 3 197.238 0.943 10 0 ACAEHM CO[N-]C(=O)/C=C\c1cncs1 307980249 572342717 /nfs/dbraw/zinc/34/27/17/572342717.db2.gz OKEDFKIYIGAFEB-IHWYPQMZSA-N -1 3 184.220 0.834 10 0 ACAEHM CC(C)[C@H](C(=O)[O-])n1cc(CN)nn1 238215971 572343713 /nfs/dbraw/zinc/34/37/13/572343713.db2.gz RZMPDIMDHZNOFI-SSDOTTSWSA-N -1 3 198.226 0.019 10 0 ACAEHM [NH3+][C@@H](CC(=O)[O-])Cc1ccc([O-])cn1 238637647 572343914 /nfs/dbraw/zinc/34/39/14/572343914.db2.gz BJFRIISQXCMPAL-ZCFIWIBFSA-N -1 3 196.206 0.132 10 0 ACAEHM [NH3+][C@@H](CC(=O)[O-])Cc1ncccc1[O-] 238639486 572343954 /nfs/dbraw/zinc/34/39/54/572343954.db2.gz YAQMFNCKMNKSSY-ZCFIWIBFSA-N -1 3 196.206 0.132 10 0 ACAEHM CO[C@H]1CC[C@@H](N2CC(=O)[N-]C2=O)C1 235006069 572346525 /nfs/dbraw/zinc/34/65/25/572346525.db2.gz SIORMGSIWPAMDZ-RQJHMYQMSA-N -1 3 198.222 0.106 10 0 ACAEHM CN[C@@](C)(CC(=O)[O-])c1cnccn1 83611489 572347652 /nfs/dbraw/zinc/34/76/52/572347652.db2.gz VWELNIRAHAHELK-VIFPVBQESA-N -1 3 195.222 0.386 10 0 ACAEHM CN[C@H](CC(=O)[O-])c1cnn(C)c1 83611454 572347743 /nfs/dbraw/zinc/34/77/43/572347743.db2.gz DRADGBFZZHFHTN-SSDOTTSWSA-N -1 3 183.211 0.155 10 0 ACAEHM CCN[C@H](CC(=O)[O-])c1cnn(C)c1 83613466 572348966 /nfs/dbraw/zinc/34/89/66/572348966.db2.gz BQBWAPXYIVWZDI-MRVPVSSYSA-N -1 3 197.238 0.545 10 0 ACAEHM CN[C@@](C)(CC(=O)[O-])c1ccccn1 83611711 572349026 /nfs/dbraw/zinc/34/90/26/572349026.db2.gz PVDYCTZKMUEIST-JTQLQIEISA-N -1 3 194.234 0.991 10 0 ACAEHM CN[C@](C)(CC(=O)[O-])c1cnccn1 83611487 572349393 /nfs/dbraw/zinc/34/93/93/572349393.db2.gz VWELNIRAHAHELK-SECBINFHSA-N -1 3 195.222 0.386 10 0 ACAEHM CN[C@@H](CC(=O)[O-])c1cnn(C)c1 83611452 572350282 /nfs/dbraw/zinc/35/02/82/572350282.db2.gz DRADGBFZZHFHTN-ZETCQYMHSA-N -1 3 183.211 0.155 10 0 ACAEHM CN[C@](C)(CC(=O)[O-])c1ccccn1 83611709 572350363 /nfs/dbraw/zinc/35/03/63/572350363.db2.gz PVDYCTZKMUEIST-SNVBAGLBSA-N -1 3 194.234 0.991 10 0 ACAEHM CCN[C@@H](CC(=O)[O-])c1cnn(C)c1 83613463 572350711 /nfs/dbraw/zinc/35/07/11/572350711.db2.gz BQBWAPXYIVWZDI-QMMMGPOBSA-N -1 3 197.238 0.545 10 0 ACAEHM Cc1c(C=O)c(=O)[n-]n1C 76574120 572351711 /nfs/dbraw/zinc/35/17/11/572351711.db2.gz OHHDGPXIRONFKJ-UHFFFAOYSA-N -1 3 140.142 0.247 10 0 ACAEHM Cc1[nH][n-]c2cc(=O)[nH]c1-2 76573482 572352251 /nfs/dbraw/zinc/35/22/51/572352251.db2.gz PTRMRYSPUOFCFQ-UHFFFAOYSA-N -1 3 137.142 0.213 10 0 ACAEHM O=Cc1c([O-])cccc1OCCO 238647771 572352552 /nfs/dbraw/zinc/35/25/52/572352552.db2.gz UIPOMBBKBQJPLS-UHFFFAOYSA-N -1 3 182.175 0.576 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1ccc(CO)cn1 238642986 572354257 /nfs/dbraw/zinc/35/42/57/572354257.db2.gz VKVQOIQWGGDUKR-ZETCQYMHSA-N -1 3 196.206 0.048 10 0 ACAEHM CSc1ccc(=O)[n-]n1 140905355 572355585 /nfs/dbraw/zinc/35/55/85/572355585.db2.gz FALGRFORCYCYQH-UHFFFAOYSA-N -1 3 142.183 0.904 10 0 ACAEHM CCc1nc[n-]c(=O)c1C=O 76589278 572358720 /nfs/dbraw/zinc/35/87/20/572358720.db2.gz CZGFMDIDUUVSFV-UHFFFAOYSA-N -1 3 152.153 0.145 10 0 ACAEHM O=C([O-])c1cnc2n1CCN2 76589467 572358284 /nfs/dbraw/zinc/35/82/84/572358284.db2.gz DGFUERYNWYNHFM-UHFFFAOYSA-N -1 3 153.141 0.007 10 0 ACAEHM Cc1nc(C=O)c(C)c(=O)[n-]1 76589276 572359649 /nfs/dbraw/zinc/35/96/49/572359649.db2.gz FVBFLRRAJVQPHH-UHFFFAOYSA-N -1 3 152.153 0.199 10 0 ACAEHM CN1CCC(C(=O)CCC(=O)[O-])CC1 196850900 572359704 /nfs/dbraw/zinc/35/97/04/572359704.db2.gz LMQRYROTIQHYRY-UHFFFAOYSA-N -1 3 199.250 0.762 10 0 ACAEHM CCc1ncc(C=O)c(=O)[n-]1 76589287 572359773 /nfs/dbraw/zinc/35/97/73/572359773.db2.gz IBNSWXHMYHIDHM-UHFFFAOYSA-N -1 3 152.153 0.145 10 0 ACAEHM CN1C(=O)NCC(C(F)(F)F)=C1[O-] 39368638 572359869 /nfs/dbraw/zinc/35/98/69/572359869.db2.gz CVYSNTWAPHQCOI-GSVOUGTGSA-N -1 3 196.128 0.347 10 0 ACAEHM CN1C(=O)NCC(C(F)(F)F)=C1[O-] 39368639 572361829 /nfs/dbraw/zinc/36/18/29/572361829.db2.gz CVYSNTWAPHQCOI-VKHMYHEASA-N -1 3 196.128 0.347 10 0 ACAEHM CCN(CC(=O)[N-]OC)C(C)C 307997033 572362201 /nfs/dbraw/zinc/36/22/01/572362201.db2.gz WVDCEXDFXLGPBK-UHFFFAOYSA-N -1 3 174.244 0.394 10 0 ACAEHM CSc1c(C)nc[n-]c1=O 76591606 572362381 /nfs/dbraw/zinc/36/23/81/572362381.db2.gz VXZPXGLWEXICCW-UHFFFAOYSA-N -1 3 156.210 0.800 10 0 ACAEHM O=Cc1cnn2cc([O-])ccc12 76594173 572364639 /nfs/dbraw/zinc/36/46/39/572364639.db2.gz CLGVVHMEUQDSGT-UHFFFAOYSA-N -1 3 162.148 0.852 10 0 ACAEHM O=Cc1cc2cc([O-])ccn2n1 76594168 572364696 /nfs/dbraw/zinc/36/46/96/572364696.db2.gz JBPDUMOAGZJJAG-UHFFFAOYSA-N -1 3 162.148 0.852 10 0 ACAEHM O=Cc1cnn2cccc([O-])c12 76594171 572365729 /nfs/dbraw/zinc/36/57/29/572365729.db2.gz YSPWCIDSXQUQNB-UHFFFAOYSA-N -1 3 162.148 0.852 10 0 ACAEHM Cc1nc[nH]c1[C@H](N)CC(=O)[O-] 44215534 572365833 /nfs/dbraw/zinc/36/58/33/572365833.db2.gz VDTVVQAIPUVMLB-RXMQYKEDSA-N -1 3 169.184 0.193 10 0 ACAEHM Cc1nc[nH]c1[C@@H](N)CC(=O)[O-] 44215537 572366233 /nfs/dbraw/zinc/36/62/33/572366233.db2.gz VDTVVQAIPUVMLB-YFKPBYRVSA-N -1 3 169.184 0.193 10 0 ACAEHM Cc1noc(C)c1[C@@H](N)CC(=O)[O-] 44215937 572366849 /nfs/dbraw/zinc/36/68/49/572366849.db2.gz ZNBFQCOCODHTBS-LURJTMIESA-N -1 3 184.195 0.766 10 0 ACAEHM Cc1noc(C)c1[C@H](N)CC(=O)[O-] 44215934 572367415 /nfs/dbraw/zinc/36/74/15/572367415.db2.gz ZNBFQCOCODHTBS-ZCFIWIBFSA-N -1 3 184.195 0.766 10 0 ACAEHM CC(C)c1ncc(C=O)c(=O)[n-]1 76595400 572368546 /nfs/dbraw/zinc/36/85/46/572368546.db2.gz JEAQYLYMRMKDEY-UHFFFAOYSA-N -1 3 166.180 0.706 10 0 ACAEHM CCc1nc(C)c(C=O)c(=O)[n-]1 76595398 572368810 /nfs/dbraw/zinc/36/88/10/572368810.db2.gz WBZNMUVHBKLFTF-UHFFFAOYSA-N -1 3 166.180 0.453 10 0 ACAEHM Cc1cc([C@@H](N)CC(=O)[O-])n(C)n1 44219152 572369685 /nfs/dbraw/zinc/36/96/85/572369685.db2.gz DUJGYXFLRACTOP-LURJTMIESA-N -1 3 183.211 0.203 10 0 ACAEHM Cc1nc([C@H](N)CC(=O)[O-])c[nH]1 44217480 572370193 /nfs/dbraw/zinc/37/01/93/572370193.db2.gz CSGPDPNUTGNWTQ-RXMQYKEDSA-N -1 3 169.184 0.193 10 0 ACAEHM Cc1nc([C@@H](N)CC(=O)[O-])c[nH]1 44217482 572370305 /nfs/dbraw/zinc/37/03/05/572370305.db2.gz CSGPDPNUTGNWTQ-YFKPBYRVSA-N -1 3 169.184 0.193 10 0 ACAEHM CC(C)c1nc[n-]c(=O)c1C=O 76595388 572370400 /nfs/dbraw/zinc/37/04/00/572370400.db2.gz YJHDGKUBSADXAK-UHFFFAOYSA-N -1 3 166.180 0.706 10 0 ACAEHM Cc1cc([C@H](N)CC(=O)[O-])n(C)n1 44219146 572370417 /nfs/dbraw/zinc/37/04/17/572370417.db2.gz DUJGYXFLRACTOP-ZCFIWIBFSA-N -1 3 183.211 0.203 10 0 ACAEHM CCCC(=O)[N-]O[C@H]1CCOC1 307995844 572373928 /nfs/dbraw/zinc/37/39/28/572373928.db2.gz WGIGAEIYGIVMRA-ZETCQYMHSA-N -1 3 173.212 0.623 10 0 ACAEHM CCCCOC(=O)c1[n-]cnc1CO 238221225 572374718 /nfs/dbraw/zinc/37/47/18/572374718.db2.gz RQDZBJYDFYITQG-UHFFFAOYSA-N -1 3 198.222 0.859 10 0 ACAEHM CCCCOC(=O)c1nc[n-]c1CO 238221225 572374722 /nfs/dbraw/zinc/37/47/22/572374722.db2.gz RQDZBJYDFYITQG-UHFFFAOYSA-N -1 3 198.222 0.859 10 0 ACAEHM CCCC(=O)[N-]O[C@@H]1CCOC1 307995843 572375055 /nfs/dbraw/zinc/37/50/55/572375055.db2.gz WGIGAEIYGIVMRA-SSDOTTSWSA-N -1 3 173.212 0.623 10 0 ACAEHM CCC(=O)SC[C@H](N)C(=O)[O-] 238222266 572375969 /nfs/dbraw/zinc/37/59/69/572375969.db2.gz PFQQQKYLKYCDDY-BYPYZUCNSA-N -1 3 177.225 0.068 10 0 in-vitro ACAEHM C[C@H]1C[C@H]1CC(=O)[N-]OCCO 308003468 572376770 /nfs/dbraw/zinc/37/67/70/572376770.db2.gz BXPRTANXRLDTCM-BQBZGAKWSA-N -1 3 173.212 0.073 10 0 ACAEHM CCN(C)C(C)(C)C(=O)[N-]OC 308003681 572376873 /nfs/dbraw/zinc/37/68/73/572376873.db2.gz DCKZWLIFWNVOKN-UHFFFAOYSA-N -1 3 174.244 0.394 10 0 ACAEHM Cc1ncccc1OC[C@H](N)C(=O)[O-] 87153698 572377186 /nfs/dbraw/zinc/37/71/86/572377186.db2.gz WTUNJUCEVKUCFI-ZETCQYMHSA-N -1 3 196.206 0.181 10 0 ACAEHM C[C@H]1C[C@@H]1CC(=O)[N-]OCCO 308003469 572377592 /nfs/dbraw/zinc/37/75/92/572377592.db2.gz BXPRTANXRLDTCM-NKWVEPMBSA-N -1 3 173.212 0.073 10 0 ACAEHM Cc1ncccc1OC[C@@H](N)C(=O)[O-] 87153700 572377695 /nfs/dbraw/zinc/37/76/95/572377695.db2.gz WTUNJUCEVKUCFI-SSDOTTSWSA-N -1 3 196.206 0.181 10 0 ACAEHM CCC(=O)SC[C@@H](N)C(=O)[O-] 238222223 572378240 /nfs/dbraw/zinc/37/82/40/572378240.db2.gz PFQQQKYLKYCDDY-SCSAIBSYSA-N -1 3 177.225 0.068 10 0 ACAEHM O=C([O-])C(=O)[C@H]1CCCCCN1 76598448 572379447 /nfs/dbraw/zinc/37/94/47/572379447.db2.gz FNXCVYRCFFOMPM-ZCFIWIBFSA-N -1 3 171.196 0.172 10 0 ACAEHM O=C([O-])C(=O)[C@@H]1CCCCCN1 76598451 572382124 /nfs/dbraw/zinc/38/21/24/572382124.db2.gz FNXCVYRCFFOMPM-LURJTMIESA-N -1 3 171.196 0.172 10 0 ACAEHM CCC([O-])=C(F)C(=O)OCF 238225211 572384274 /nfs/dbraw/zinc/38/42/74/572384274.db2.gz UPXUHNKVKFRNLN-RXMQYKEDSA-N -1 3 166.123 0.774 10 0 ACAEHM O=C1CSCc2[n-][nH]c(=O)c21 76597869 572385344 /nfs/dbraw/zinc/38/53/44/572385344.db2.gz ZGRATNJWTVJAEM-UHFFFAOYSA-N -1 3 170.193 0.545 10 0 ACAEHM C[C@H](N)c1cc(C(=O)[O-])sn1 76599094 572388227 /nfs/dbraw/zinc/38/82/27/572388227.db2.gz GFTBELOEPHTZLM-VKHMYHEASA-N -1 3 172.209 0.861 10 0 ACAEHM C[C@@H](N)c1cc(C(=O)[O-])sn1 76599096 572388777 /nfs/dbraw/zinc/38/87/77/572388777.db2.gz GFTBELOEPHTZLM-GSVOUGTGSA-N -1 3 172.209 0.861 10 0 ACAEHM CC(C)[C@H](CC(=O)[C@H](C)N)C(=O)[O-] 238226539 572389139 /nfs/dbraw/zinc/38/91/39/572389139.db2.gz RCFIVWNHIUESEW-BQBZGAKWSA-N -1 3 187.239 0.650 10 0 ACAEHM CC(C)[C@H](CC(=O)[C@@H](C)N)C(=O)[O-] 238226522 572389886 /nfs/dbraw/zinc/38/98/86/572389886.db2.gz RCFIVWNHIUESEW-RQJHMYQMSA-N -1 3 187.239 0.650 10 0 ACAEHM C[C@H](CCC(=O)[O-])NC1COC1 87194519 572390056 /nfs/dbraw/zinc/39/00/56/572390056.db2.gz JELGHMPPCPFCMO-ZCFIWIBFSA-N -1 3 173.212 0.228 10 0 ACAEHM C[C@H](NC1COC1)[C@@H](C)C(=O)[O-] 87195569 572390421 /nfs/dbraw/zinc/39/04/21/572390421.db2.gz DVRKECWCHQBWDK-RITPCOANSA-N -1 3 173.212 0.084 10 0 ACAEHM CCCc1nc(N)[n-]c(=O)c1CCO 238228312 572391753 /nfs/dbraw/zinc/39/17/53/572391753.db2.gz IIHRLZZDJLDUDS-UHFFFAOYSA-N -1 3 197.238 0.252 10 0 ACAEHM C[C@@H](NC1COC1)[C@@H](C)C(=O)[O-] 87195567 572391887 /nfs/dbraw/zinc/39/18/87/572391887.db2.gz DVRKECWCHQBWDK-PHDIDXHHSA-N -1 3 173.212 0.084 10 0 ACAEHM C[C@H](C(=O)[O-])[C@@H](C)NC1COC1 87195566 572392479 /nfs/dbraw/zinc/39/24/79/572392479.db2.gz DVRKECWCHQBWDK-NTSWFWBYSA-N -1 3 173.212 0.084 10 0 ACAEHM C[C@H](NC1COC1)[C@H](C)C(=O)[O-] 87195568 572392633 /nfs/dbraw/zinc/39/26/33/572392633.db2.gz DVRKECWCHQBWDK-WDSKDSINSA-N -1 3 173.212 0.084 10 0 ACAEHM CCN(CC)C(=O)[N-]C(=O)OC 238228156 572392660 /nfs/dbraw/zinc/39/26/60/572392660.db2.gz VZBYUXCCHDPZOM-UHFFFAOYSA-N -1 3 174.200 0.804 10 0 ACAEHM O=C([O-])CCCCCNC1COC1 87195515 572393831 /nfs/dbraw/zinc/39/38/31/572393831.db2.gz PLHUDWVJNUYUFC-UHFFFAOYSA-N -1 3 187.239 0.620 10 0 ACAEHM CC(C)(CNC1COC1)C(=O)[O-] 87195490 572392796 /nfs/dbraw/zinc/39/27/96/572392796.db2.gz JWZRBILSSJNLAG-UHFFFAOYSA-N -1 3 173.212 0.086 10 0 ACAEHM C[C@@H](CCC(=O)[O-])NC1COC1 87194518 572393927 /nfs/dbraw/zinc/39/39/27/572393927.db2.gz JELGHMPPCPFCMO-LURJTMIESA-N -1 3 173.212 0.228 10 0 ACAEHM CCCCC(=O)c1nc[n-]c(=O)c1N 238229858 572394499 /nfs/dbraw/zinc/39/44/99/572394499.db2.gz SEXQEFIANCKMNR-UHFFFAOYSA-N -1 3 195.222 0.725 10 0 ACAEHM COC(=O)[C@]1(F)CCC(=O)C=C1[O-] 206815269 572395118 /nfs/dbraw/zinc/39/51/18/572395118.db2.gz WEOADAXMZWJANL-QMMMGPOBSA-N -1 3 188.154 0.190 10 0 ACAEHM COC(=O)[C@]1(F)CCC([O-])=CC1=O 206815269 572395120 /nfs/dbraw/zinc/39/51/20/572395120.db2.gz WEOADAXMZWJANL-QMMMGPOBSA-N -1 3 188.154 0.190 10 0 ACAEHM CCCOC([O-])=NC(=O)NCC 238229229 572397969 /nfs/dbraw/zinc/39/79/69/572397969.db2.gz UURIWBWWDFIXNO-UHFFFAOYSA-N -1 3 174.200 0.852 10 0 ACAEHM CCCOC(=O)N=C([O-])NCC 238229229 572397973 /nfs/dbraw/zinc/39/79/73/572397973.db2.gz UURIWBWWDFIXNO-UHFFFAOYSA-N -1 3 174.200 0.852 10 0 ACAEHM CCCOC(=O)[N-]C(=O)NCC 238229229 572397976 /nfs/dbraw/zinc/39/79/76/572397976.db2.gz UURIWBWWDFIXNO-UHFFFAOYSA-N -1 3 174.200 0.852 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)CCC(=O)C2 76602496 572398504 /nfs/dbraw/zinc/39/85/04/572398504.db2.gz QIDXJWMULGPQRY-UHFFFAOYSA-N -1 3 178.191 0.136 10 0 ACAEHM CCCCO[N-]C(=O)C[C@@H](C)O 238231741 572399099 /nfs/dbraw/zinc/39/90/99/572399099.db2.gz UUMAKONYAKJROS-SSDOTTSWSA-N -1 3 175.228 0.605 10 0 ACAEHM CCCCO[N-]C(=O)CC[C@H](C)O 238231722 572401487 /nfs/dbraw/zinc/40/14/87/572401487.db2.gz PRYAHDPEVJXTLH-QMMMGPOBSA-N -1 3 189.255 0.995 10 0 ACAEHM CCCCO[N-]C(=O)CC[C@@H](C)O 238231709 572401383 /nfs/dbraw/zinc/40/13/83/572401383.db2.gz PRYAHDPEVJXTLH-MRVPVSSYSA-N -1 3 189.255 0.995 10 0 ACAEHM COc1[nH]c(C)nc2cc(=O)[n-]c1-2 76603048 572401639 /nfs/dbraw/zinc/40/16/39/572401639.db2.gz VJAXRZGRSZXUSG-UHFFFAOYSA-N -1 3 179.179 0.288 10 0 ACAEHM CCCCO[N-]C(=O)C[C@H](C)O 238231753 572401956 /nfs/dbraw/zinc/40/19/56/572401956.db2.gz UUMAKONYAKJROS-ZETCQYMHSA-N -1 3 175.228 0.605 10 0 ACAEHM COC[C@@H](C)CC(=O)[N-]OC 87263000 572412544 /nfs/dbraw/zinc/41/25/44/572412544.db2.gz FVUSXFZRLFPLKF-LURJTMIESA-N -1 3 161.201 0.337 10 0 ACAEHM COCc1nc2c([n-]1)C(=O)COC2 76606427 572404228 /nfs/dbraw/zinc/40/42/28/572404228.db2.gz HOVQLUINKIHCAA-UHFFFAOYSA-N -1 3 182.179 0.269 10 0 ACAEHM COCc1nc2c([n-]1)COCC2=O 76606427 572404231 /nfs/dbraw/zinc/40/42/31/572404231.db2.gz HOVQLUINKIHCAA-UHFFFAOYSA-N -1 3 182.179 0.269 10 0 ACAEHM COCc1n[n-]c2c1C(=O)COC2 76606432 572407102 /nfs/dbraw/zinc/40/71/02/572407102.db2.gz KWHWGSTZSOBEPT-UHFFFAOYSA-N -1 3 182.179 0.269 10 0 ACAEHM COCc1[n-]nc2c1C(=O)COC2 76606432 572407106 /nfs/dbraw/zinc/40/71/06/572407106.db2.gz KWHWGSTZSOBEPT-UHFFFAOYSA-N -1 3 182.179 0.269 10 0 ACAEHM O=C([O-])Cc1c[nH]c2c1CNCC2 76603921 572408121 /nfs/dbraw/zinc/40/81/21/572408121.db2.gz VXQLZENEAWIPAI-UHFFFAOYSA-N -1 3 180.207 0.288 10 0 ACAEHM Cn1cc(C(=O)[O-])c2c1CNCC2 76603966 572408190 /nfs/dbraw/zinc/40/81/90/572408190.db2.gz ZEYBSLKLZDMMEP-UHFFFAOYSA-N -1 3 180.207 0.369 10 0 ACAEHM CCC([O-])=C(F)C(=O)OCF 238232530 572409324 /nfs/dbraw/zinc/40/93/24/572409324.db2.gz UPXUHNKVKFRNLN-YFKPBYRVSA-N -1 3 166.123 0.774 10 0 ACAEHM CC[C@@H]([NH3+])Cc1c([O-])nc(C)[n-]c1=O 44406580 572411396 /nfs/dbraw/zinc/41/13/96/572411396.db2.gz JBEAAJWZMRIXIX-ZCFIWIBFSA-N -1 3 197.238 0.064 10 0 ACAEHM CC[C@H]([NH3+])Cc1c([O-])nc(C)[n-]c1=O 44406577 572411788 /nfs/dbraw/zinc/41/17/88/572411788.db2.gz JBEAAJWZMRIXIX-LURJTMIESA-N -1 3 197.238 0.064 10 0 ACAEHM CCO[N-]C(=O)C[C@H](C)COC 87260606 572413046 /nfs/dbraw/zinc/41/30/46/572413046.db2.gz FKHXXOSWZIIGPB-ZETCQYMHSA-N -1 3 175.228 0.727 10 0 ACAEHM CCO[N-]C(=O)C[C@@H](C)COC 87260605 572413280 /nfs/dbraw/zinc/41/32/80/572413280.db2.gz FKHXXOSWZIIGPB-SSDOTTSWSA-N -1 3 175.228 0.727 10 0 ACAEHM COC[C@H](C)CC(=O)[N-]OC 87263001 572413659 /nfs/dbraw/zinc/41/36/59/572413659.db2.gz FVUSXFZRLFPLKF-ZCFIWIBFSA-N -1 3 161.201 0.337 10 0 ACAEHM C[C@H](C(=O)[O-])N1CCO[C@H]2CCC[C@@H]21 44420493 572415804 /nfs/dbraw/zinc/41/58/04/572415804.db2.gz QCBZOEOALRYLFO-VGMNWLOBSA-N -1 3 199.250 0.713 10 0 ACAEHM CCOC(=O)[C@@H]1CN(C)C=C1C(=O)[O-] 238796098 572417608 /nfs/dbraw/zinc/41/76/08/572417608.db2.gz SBPRORGPNLXIIA-SSDOTTSWSA-N -1 3 199.206 0.080 10 0 ACAEHM CC[C@H](O)N[C@@H](C(=O)[O-])[C@H](C)CC 238796688 572421137 /nfs/dbraw/zinc/42/11/37/572421137.db2.gz RCUWWNJUGNXFMC-GJMOJQLCSA-N -1 3 189.255 0.804 10 0 ACAEHM O=c1ccnc(Cc2cccnc2)[n-]1 53130050 572421300 /nfs/dbraw/zinc/42/13/00/572421300.db2.gz NDSOSIAPHKRCJO-UHFFFAOYSA-N -1 3 187.202 0.756 10 0 ACAEHM CN1CC[C@H](CCC(=O)[O-])[C@H](O)C1 76632275 572422859 /nfs/dbraw/zinc/42/28/59/572422859.db2.gz NYPOHNVQVRAVSE-JGVFFNPUSA-N -1 3 187.239 0.164 10 0 ACAEHM CCN(CCO)c1nc([O-])cs1 308018336 572423749 /nfs/dbraw/zinc/42/37/49/572423749.db2.gz SRPUUTNUPDIAKM-UHFFFAOYSA-N -1 3 188.252 0.667 10 0 ACAEHM [NH3+][C@@H]1C=C(P(=O)([O-])[O-])CC1 196626385 572424760 /nfs/dbraw/zinc/42/47/60/572424760.db2.gz LSPUOIMHTXGDPQ-BYPYZUCNSA-N -1 3 163.113 0.169 10 0 ACAEHM CN1CC[C@@H](O)[C@H](CCC(=O)[O-])C1 76632288 572424880 /nfs/dbraw/zinc/42/48/80/572424880.db2.gz QRGOWSRFRLTTNK-HTQZYQBOSA-N -1 3 187.239 0.164 10 0 ACAEHM CCCNC(=O)[N-]C(=O)OCC 238238483 572424886 /nfs/dbraw/zinc/42/48/86/572424886.db2.gz WWAKCXAKKWJJHA-UHFFFAOYSA-N -1 3 174.200 0.852 10 0 ACAEHM CC[C@H](O)N[C@H](C(=O)[O-])[C@H](C)CC 238798191 572425026 /nfs/dbraw/zinc/42/50/26/572425026.db2.gz RCUWWNJUGNXFMC-CSMHCCOUSA-N -1 3 189.255 0.804 10 0 ACAEHM CCCCC[C@H](O)[C@H](N)C(=O)[O-] 83822659 572425198 /nfs/dbraw/zinc/42/51/98/572425198.db2.gz IEPVNUYIWLXICC-BQBZGAKWSA-N -1 3 175.228 0.340 10 0 ACAEHM CN1CC[C@H](O)[C@H](CCC(=O)[O-])C1 76632284 572425350 /nfs/dbraw/zinc/42/53/50/572425350.db2.gz QRGOWSRFRLTTNK-SFYZADRCSA-N -1 3 187.239 0.164 10 0 ACAEHM CN1CC[C@@H](CCC(=O)[O-])[C@H](O)C1 76632276 572425487 /nfs/dbraw/zinc/42/54/87/572425487.db2.gz NYPOHNVQVRAVSE-HTQZYQBOSA-N -1 3 187.239 0.164 10 0 ACAEHM [NH3+][C@H]1C=C(P(=O)([O-])[O-])CC1 196626373 572426494 /nfs/dbraw/zinc/42/64/94/572426494.db2.gz LSPUOIMHTXGDPQ-SCSAIBSYSA-N -1 3 163.113 0.169 10 0 ACAEHM CCCCC[C@H](O)[C@@H](N)C(=O)[O-] 83822665 572427024 /nfs/dbraw/zinc/42/70/24/572427024.db2.gz IEPVNUYIWLXICC-NKWVEPMBSA-N -1 3 175.228 0.340 10 0 ACAEHM O=C1COc2c([O-])cncc2N1 687827782 572427182 /nfs/dbraw/zinc/42/71/82/572427182.db2.gz KCFOCOWHEIAVOE-UHFFFAOYSA-N -1 3 166.136 0.118 10 0 ACAEHM CCCCC[C@@H](O)[C@H](N)C(=O)[O-] 83822662 572427208 /nfs/dbraw/zinc/42/72/08/572427208.db2.gz IEPVNUYIWLXICC-RQJHMYQMSA-N -1 3 175.228 0.340 10 0 ACAEHM CCCCC[C@@H](O)[C@@H](N)C(=O)[O-] 83822666 572427239 /nfs/dbraw/zinc/42/72/39/572427239.db2.gz IEPVNUYIWLXICC-RNFRBKRXSA-N -1 3 175.228 0.340 10 0 ACAEHM Cc1ccc(OC[C@H](N)C(=O)[O-])cn1 83831161 572429336 /nfs/dbraw/zinc/42/93/36/572429336.db2.gz XUKDTDFXIHTHSE-QMMMGPOBSA-N -1 3 196.206 0.181 10 0 ACAEHM Cc1ccc(OC[C@@H](N)C(=O)[O-])cn1 83831164 572429809 /nfs/dbraw/zinc/42/98/09/572429809.db2.gz XUKDTDFXIHTHSE-MRVPVSSYSA-N -1 3 196.206 0.181 10 0 ACAEHM CC1(C)CN(C/C=C\C(=O)[O-])C1 308020520 572430074 /nfs/dbraw/zinc/43/00/74/572430074.db2.gz UJCGTTRWWXMCCG-ARJAWSKDSA-N -1 3 169.224 0.969 10 0 ACAEHM N[C@H](COCc1ccco1)C(=O)[O-] 83828215 572431597 /nfs/dbraw/zinc/43/15/97/572431597.db2.gz PXGXMDGBROZIKS-SSDOTTSWSA-N -1 3 185.179 0.208 10 0 ACAEHM N[C@@H](COCc1ccco1)C(=O)[O-] 83828214 572431689 /nfs/dbraw/zinc/43/16/89/572431689.db2.gz PXGXMDGBROZIKS-ZETCQYMHSA-N -1 3 185.179 0.208 10 0 ACAEHM C[C@H](NCC(=O)[O-])c1cn[nH]c1 308022052 572433080 /nfs/dbraw/zinc/43/30/80/572433080.db2.gz VEBHLBDCDZBDOA-YFKPBYRVSA-N -1 3 169.184 0.145 10 0 ACAEHM C[C@@H](NCC(=O)[O-])c1cn[nH]c1 308022051 572433365 /nfs/dbraw/zinc/43/33/65/572433365.db2.gz VEBHLBDCDZBDOA-RXMQYKEDSA-N -1 3 169.184 0.145 10 0 ACAEHM COC(=O)c1c[n-]c2occc2c1=O 76635609 572434935 /nfs/dbraw/zinc/43/49/35/572434935.db2.gz QZBNLUPZUHQRCD-UHFFFAOYSA-N -1 3 193.158 0.908 10 0 ACAEHM CCCOCC[C@@H]1NC(=O)[N-]C1=O 238240399 572436597 /nfs/dbraw/zinc/43/65/97/572436597.db2.gz AYENTZNZVDSRNJ-LURJTMIESA-N -1 3 186.211 0.011 10 0 ACAEHM COC(=O)c1cnc2o[n-]cc-2c1=O 76635976 572439507 /nfs/dbraw/zinc/43/95/07/572439507.db2.gz OPUVKEMHKKPIOC-UHFFFAOYSA-N -1 3 194.146 0.715 10 0 ACAEHM CN[C@H](CO)c1cccc(C(=O)[O-])n1 238801694 572439925 /nfs/dbraw/zinc/43/99/25/572439925.db2.gz LSYTXOKJZVAATO-MRVPVSSYSA-N -1 3 196.206 0.033 10 0 ACAEHM O=C([O-])Cn1c2c([nH]c1=S)CNC2 74236095 572440028 /nfs/dbraw/zinc/44/00/28/572440028.db2.gz BFZVAGYZQVUBQQ-UHFFFAOYSA-N -1 3 199.235 0.233 10 0 ACAEHM CN[C@H](CO)c1ccc(C(=O)[O-])cn1 238801189 572440794 /nfs/dbraw/zinc/44/07/94/572440794.db2.gz XATMJJGVNKZZQY-MRVPVSSYSA-N -1 3 196.206 0.033 10 0 ACAEHM CCCOCC[C@H]1NC(=O)[N-]C1=O 238240505 572440956 /nfs/dbraw/zinc/44/09/56/572440956.db2.gz AYENTZNZVDSRNJ-ZCFIWIBFSA-N -1 3 186.211 0.011 10 0 ACAEHM Cc1nsc2c1[C@H](C(=O)[O-])NCC2 74238043 572441041 /nfs/dbraw/zinc/44/10/41/572441041.db2.gz XDPUHBUCFWLGNG-SSDOTTSWSA-N -1 3 198.247 0.723 10 0 ACAEHM CN[C@H](CO)c1ccc(C(=O)[O-])nc1 238801191 572441047 /nfs/dbraw/zinc/44/10/47/572441047.db2.gz MTRGVEYYNGNFNQ-MRVPVSSYSA-N -1 3 196.206 0.033 10 0 ACAEHM Cc1nsc2c1[C@@H](C(=O)[O-])NCC2 74238042 572442413 /nfs/dbraw/zinc/44/24/13/572442413.db2.gz XDPUHBUCFWLGNG-ZETCQYMHSA-N -1 3 198.247 0.723 10 0 ACAEHM Cc1nsc2c1[C@@H](C(=O)[O-])CNC2 74238045 572443184 /nfs/dbraw/zinc/44/31/84/572443184.db2.gz DHTPFHMCKVXHNN-YFKPBYRVSA-N -1 3 198.247 0.723 10 0 ACAEHM Cc1cc([C@@H](C)N([O-])C(N)=O)n(C)n1 74238272 572444782 /nfs/dbraw/zinc/44/47/82/572444782.db2.gz WHYADNKFLJUMOE-ZCFIWIBFSA-N -1 3 198.226 0.559 10 0 ACAEHM Cc1nn(C)cc1[C@@H](C)N([O-])C(N)=O 74238277 572444978 /nfs/dbraw/zinc/44/49/78/572444978.db2.gz QAWLGNZEXXSQCP-ZCFIWIBFSA-N -1 3 198.226 0.559 10 0 ACAEHM N[C@@H](c1ccsc1)[C@H](O)C(=O)[O-] 33369562 572445609 /nfs/dbraw/zinc/44/56/09/572445609.db2.gz KXSCRDOUEDOWMC-WDSKDSINSA-N -1 3 187.220 0.193 10 0 ACAEHM Cc1cc([C@H](C)N([O-])C(N)=O)n(C)n1 74238276 572446104 /nfs/dbraw/zinc/44/61/04/572446104.db2.gz WHYADNKFLJUMOE-LURJTMIESA-N -1 3 198.226 0.559 10 0 ACAEHM Cc1nn(C)cc1[C@H](C)N([O-])C(N)=O 74238279 572446842 /nfs/dbraw/zinc/44/68/42/572446842.db2.gz QAWLGNZEXXSQCP-LURJTMIESA-N -1 3 198.226 0.559 10 0 ACAEHM Cc1nc(CCN(C)C)c(C(=O)[O-])o1 74238491 572447629 /nfs/dbraw/zinc/44/76/29/572447629.db2.gz LYRNHAQDIBOCPI-UHFFFAOYSA-N -1 3 198.222 0.785 10 0 ACAEHM Cc1nnsc1-c1o[n-]c(=O)c1N 74238503 572447711 /nfs/dbraw/zinc/44/77/11/572447711.db2.gz NTYJEKWNSPEGSO-UHFFFAOYSA-N -1 3 198.207 0.789 10 0 ACAEHM Cc1c([C@H](C)N([O-])C(N)=O)cnn1C 74238282 572447782 /nfs/dbraw/zinc/44/77/82/572447782.db2.gz WGPQLAJWKYPVBO-LURJTMIESA-N -1 3 198.226 0.559 10 0 ACAEHM Cc1nc(C(=O)[O-])c(CCN(C)C)o1 74238384 572447851 /nfs/dbraw/zinc/44/78/51/572447851.db2.gz WGVVCRDAFZATFW-UHFFFAOYSA-N -1 3 198.222 0.785 10 0 ACAEHM CCOC(=O)[N-]OCOC(C)=O 205076310 572449174 /nfs/dbraw/zinc/44/91/74/572449174.db2.gz OUUFRUDJTOLWST-UHFFFAOYSA-N -1 3 177.156 0.185 10 0 ACAEHM CC[C@@H](N)c1cc(=O)[n-]c(SC)n1 74214830 572449282 /nfs/dbraw/zinc/44/92/82/572449282.db2.gz SWGBQZSAHYZUTQ-RXMQYKEDSA-N -1 3 199.279 0.902 10 0 ACAEHM CC[C@H](N)c1cc(=O)[n-]c(SC)n1 74214828 572449795 /nfs/dbraw/zinc/44/97/95/572449795.db2.gz SWGBQZSAHYZUTQ-YFKPBYRVSA-N -1 3 199.279 0.902 10 0 ACAEHM CCCOC[C@]1(C)NC(=O)[N-]C1=O 238243824 572450851 /nfs/dbraw/zinc/45/08/51/572450851.db2.gz ZHQGXTMSFIKRMC-QMMMGPOBSA-N -1 3 186.211 0.011 10 0 ACAEHM NCc1cc(=O)n(-c2cccs2)[n-]1 74244549 572451127 /nfs/dbraw/zinc/45/11/27/572451127.db2.gz RVQYROASKGEKHG-UHFFFAOYSA-N -1 3 195.247 0.800 10 0 ACAEHM CC[C@H](C)[C@H](N)c1cc(=O)[n-]c(N)n1 74241709 572451160 /nfs/dbraw/zinc/45/11/60/572451160.db2.gz ZVCGQLYEJRIVIT-XNCJUZBTSA-N -1 3 196.254 0.398 10 0 ACAEHM CCCCCC(=O)N1CC(=O)[N-]C1=O 238248363 572451483 /nfs/dbraw/zinc/45/14/83/572451483.db2.gz ODJDGNHALUHWKA-UHFFFAOYSA-N -1 3 198.222 0.645 10 0 ACAEHM CC(C)C[C@@H](N)c1cc(=O)[n-]c(N)n1 74241696 572451691 /nfs/dbraw/zinc/45/16/91/572451691.db2.gz HJYUGTMVTLTZKO-ZCFIWIBFSA-N -1 3 196.254 0.398 10 0 ACAEHM CCOC(=O)C1=C([O-])[C@H](CC)NC1=O 238247252 572451969 /nfs/dbraw/zinc/45/19/69/572451969.db2.gz CADRDUNRDMHKJH-YFKPBYRVSA-N -1 3 199.206 0.270 10 0 ACAEHM CCC[C@H](N)c1nc(N)[n-]c(=O)c1C 74241703 572452310 /nfs/dbraw/zinc/45/23/10/572452310.db2.gz WBHKSBBEJURWLH-LURJTMIESA-N -1 3 196.254 0.460 10 0 ACAEHM CN[C@H]1C(=O)c2c([O-])coc2O[C@@H]1C 74240612 572452488 /nfs/dbraw/zinc/45/24/88/572452488.db2.gz VUYLCFBPWKPDCW-CLZZGJSISA-N -1 3 197.190 0.537 10 0 ACAEHM CCc1nc(NCCN)[n-]c(=O)c1C 74241702 572452685 /nfs/dbraw/zinc/45/26/85/572452685.db2.gz BVGQNQUCPOXEAI-UHFFFAOYSA-N -1 3 196.254 0.011 10 0 ACAEHM CN[C@H]1C(=O)c2c([O-])coc2O[C@H]1C 74240614 572452765 /nfs/dbraw/zinc/45/27/65/572452765.db2.gz VUYLCFBPWKPDCW-MHTLYPKNSA-N -1 3 197.190 0.537 10 0 ACAEHM NC[C@@H](O)c1c(O)cccc1C(=O)[O-] 74240615 572452775 /nfs/dbraw/zinc/45/27/75/572452775.db2.gz JZDNXCCVZRYASJ-SSDOTTSWSA-N -1 3 197.190 0.083 10 0 ACAEHM CCOC(=O)C1=C([O-])[C@@H](CC)NC1=O 238247211 572452801 /nfs/dbraw/zinc/45/28/01/572452801.db2.gz CADRDUNRDMHKJH-RXMQYKEDSA-N -1 3 199.206 0.270 10 0 ACAEHM CCC[C@@H](N)c1nc(N)[n-]c(=O)c1C 74241706 572452849 /nfs/dbraw/zinc/45/28/49/572452849.db2.gz WBHKSBBEJURWLH-ZCFIWIBFSA-N -1 3 196.254 0.460 10 0 ACAEHM CN[C@@H]1C(=O)c2c([O-])coc2O[C@H]1C 74240610 572453360 /nfs/dbraw/zinc/45/33/60/572453360.db2.gz VUYLCFBPWKPDCW-FFWSUHOLSA-N -1 3 197.190 0.537 10 0 ACAEHM NC[C@H](O)c1c(O)cccc1C(=O)[O-] 74240617 572453774 /nfs/dbraw/zinc/45/37/74/572453774.db2.gz JZDNXCCVZRYASJ-ZETCQYMHSA-N -1 3 197.190 0.083 10 0 ACAEHM CN[C@@H]1C(=O)c2c([O-])coc2O[C@@H]1C 74240609 572453911 /nfs/dbraw/zinc/45/39/11/572453911.db2.gz VUYLCFBPWKPDCW-FBCQKBJTSA-N -1 3 197.190 0.537 10 0 ACAEHM Cc1c([C@@H](N)C(C)C)nc(N)[n-]c1=O 74241708 572454654 /nfs/dbraw/zinc/45/46/54/572454654.db2.gz DZDMAQHQQAHNHX-LURJTMIESA-N -1 3 196.254 0.316 10 0 ACAEHM Cc1coc(C2([C@H](N)C(=O)[O-])CC2)n1 74242539 572455195 /nfs/dbraw/zinc/45/51/95/572455195.db2.gz YYLPILUKGXQGDW-ZCFIWIBFSA-N -1 3 196.206 0.427 10 0 ACAEHM Cc1cnc(C2([C@H](N)C(=O)[O-])CC2)o1 74242534 572455313 /nfs/dbraw/zinc/45/53/13/572455313.db2.gz RZSSDWMXKQJSDG-ZCFIWIBFSA-N -1 3 196.206 0.427 10 0 ACAEHM Cc1cnc(C2([C@@H](N)C(=O)[O-])CC2)o1 74242536 572456462 /nfs/dbraw/zinc/45/64/62/572456462.db2.gz RZSSDWMXKQJSDG-LURJTMIESA-N -1 3 196.206 0.427 10 0 ACAEHM Cc1onc2c1CNCC[C@@H]2C(=O)[O-] 74242598 572457297 /nfs/dbraw/zinc/45/72/97/572457297.db2.gz XWXPGDUVNXKJDN-LURJTMIESA-N -1 3 196.206 0.645 10 0 ACAEHM Cc1onc2c1CNCC[C@H]2C(=O)[O-] 74242596 572457442 /nfs/dbraw/zinc/45/74/42/572457442.db2.gz XWXPGDUVNXKJDN-ZCFIWIBFSA-N -1 3 196.206 0.645 10 0 ACAEHM Cc1coc(C2([C@@H](N)C(=O)[O-])CC2)n1 74242540 572457935 /nfs/dbraw/zinc/45/79/35/572457935.db2.gz YYLPILUKGXQGDW-LURJTMIESA-N -1 3 196.206 0.427 10 0 ACAEHM Cc1nc(-c2cn(N)c(=S)[n-]2)n[nH]1 74242171 572458346 /nfs/dbraw/zinc/45/83/46/572458346.db2.gz CDDDZADMIMNVGY-UHFFFAOYSA-N -1 3 196.239 0.353 10 0 ACAEHM NC(=O)N([O-])[C@@H]1CCCc2n[nH]cc21 74242404 572458684 /nfs/dbraw/zinc/45/86/84/572458684.db2.gz JJEOUUKZOLVNAJ-SSDOTTSWSA-N -1 3 196.210 0.557 10 0 ACAEHM CCOC(=O)c1cc(C=O)[n-]c1CO 238255266 572458807 /nfs/dbraw/zinc/45/88/07/572458807.db2.gz JXDCTBHWTNBBPY-UHFFFAOYSA-N -1 3 197.190 0.496 10 0 ACAEHM NCc1ccccc1OCCC(=O)[O-] 68959128 572459179 /nfs/dbraw/zinc/45/91/79/572459179.db2.gz ANWKRQZUNLPUCB-UHFFFAOYSA-N -1 3 195.218 0.999 10 0 ACAEHM Cc1oncc1C(=O)[N-]c1nc[nH]n1 61844737 572459535 /nfs/dbraw/zinc/45/95/35/572459535.db2.gz BYCWYWRJAGTAOP-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM CCO[C@@H](CC)[C@@H](N)C(=O)[O-] 238255941 572460154 /nfs/dbraw/zinc/46/01/54/572460154.db2.gz KTVOXJVMKBCFMG-NTSWFWBYSA-N -1 3 161.201 0.213 10 0 ACAEHM CCCNCc1n[nH]c(=O)[n-]1 44626707 572461054 /nfs/dbraw/zinc/46/10/54/572461054.db2.gz AYZVFMMAKVLVID-UHFFFAOYSA-N -1 3 156.189 0.010 10 0 ACAEHM CCO[C@@H](CC)[C@H](N)C(=O)[O-] 238256035 572465242 /nfs/dbraw/zinc/46/52/42/572465242.db2.gz KTVOXJVMKBCFMG-WDSKDSINSA-N -1 3 161.201 0.213 10 0 ACAEHM Cc1nc(C)n(C[C@@H](N)C(=O)[O-])c1C 74240190 572467361 /nfs/dbraw/zinc/46/73/61/572467361.db2.gz PHBGGYXPIKWGDP-MRVPVSSYSA-N -1 3 197.238 0.220 10 0 ACAEHM CN(C)CCc1nc(CC(=O)[O-])c[nH]1 74240046 572467673 /nfs/dbraw/zinc/46/76/73/572467673.db2.gz CVJWBKZECZUZPD-UHFFFAOYSA-N -1 3 197.238 0.141 10 0 ACAEHM Cc1cc([C@@H](CC(=O)[O-])N(C)C)n[nH]1 74240068 572468231 /nfs/dbraw/zinc/46/82/31/572468231.db2.gz CGHXBBLFXKGZFW-MRVPVSSYSA-N -1 3 197.238 0.796 10 0 ACAEHM CN(C)[C@H](CCC(=O)[O-])c1cn[nH]c1 74240103 572468348 /nfs/dbraw/zinc/46/83/48/572468348.db2.gz HLQZNOQAFYQZNI-MRVPVSSYSA-N -1 3 197.238 0.877 10 0 ACAEHM Cc1nc(C(=O)[O-])c(CCN(C)C)[nH]1 74240071 572468359 /nfs/dbraw/zinc/46/83/59/572468359.db2.gz BITXGAVNSXJLMX-UHFFFAOYSA-N -1 3 197.238 0.520 10 0 ACAEHM CN(C)CCc1cc(CC(=O)[O-])[nH]n1 74240140 572468574 /nfs/dbraw/zinc/46/85/74/572468574.db2.gz ISCODTGUWQCTTC-UHFFFAOYSA-N -1 3 197.238 0.141 10 0 ACAEHM CN(C)CCS[C@H](F)C(=O)[O-] 87416582 572477731 /nfs/dbraw/zinc/47/77/31/572477731.db2.gz GYLYUGPFBZJUEG-YFKPBYRVSA-N -1 3 181.232 0.661 10 0 ACAEHM Cc1cc([C@H](CC(=O)[O-])N(C)C)n[nH]1 74240069 572469145 /nfs/dbraw/zinc/46/91/45/572469145.db2.gz CGHXBBLFXKGZFW-QMMMGPOBSA-N -1 3 197.238 0.796 10 0 ACAEHM Cc1nc(C)n(C[C@H](N)C(=O)[O-])c1C 74240189 572469840 /nfs/dbraw/zinc/46/98/40/572469840.db2.gz PHBGGYXPIKWGDP-QMMMGPOBSA-N -1 3 197.238 0.220 10 0 ACAEHM CCC(CC)OC[C@H](N)C(=O)[O-] 308039583 572472528 /nfs/dbraw/zinc/47/25/28/572472528.db2.gz MRDGASYGQNFELA-ZETCQYMHSA-N -1 3 175.228 0.604 10 0 ACAEHM CCN(CC)[C@@H](C(=O)[O-])c1c[nH]cn1 74239978 572470162 /nfs/dbraw/zinc/47/01/62/572470162.db2.gz QTNDJVNBHHXCIS-MRVPVSSYSA-N -1 3 197.238 0.877 10 0 ACAEHM CCN(CC)[C@@H](C(=O)[O-])c1cnc[nH]1 74239978 572470165 /nfs/dbraw/zinc/47/01/65/572470165.db2.gz QTNDJVNBHHXCIS-MRVPVSSYSA-N -1 3 197.238 0.877 10 0 ACAEHM CCN(CC)[C@H](C(=O)[O-])c1c[nH]cn1 74239976 572470335 /nfs/dbraw/zinc/47/03/35/572470335.db2.gz QTNDJVNBHHXCIS-QMMMGPOBSA-N -1 3 197.238 0.877 10 0 ACAEHM CCN(CC)[C@H](C(=O)[O-])c1cnc[nH]1 74239976 572470340 /nfs/dbraw/zinc/47/03/40/572470340.db2.gz QTNDJVNBHHXCIS-QMMMGPOBSA-N -1 3 197.238 0.877 10 0 ACAEHM CN(C)[C@@H](CCC(=O)[O-])c1cn[nH]c1 74240102 572470580 /nfs/dbraw/zinc/47/05/80/572470580.db2.gz HLQZNOQAFYQZNI-QMMMGPOBSA-N -1 3 197.238 0.877 10 0 ACAEHM COCc1ccccc1[C@@H](N)C(=O)[O-] 83969121 572470863 /nfs/dbraw/zinc/47/08/63/572470863.db2.gz IBMIABPBXUYXEP-SECBINFHSA-N -1 3 195.218 0.917 10 0 ACAEHM COCc1cccc([C@@H](N)C(=O)[O-])c1 83968674 572471265 /nfs/dbraw/zinc/47/12/65/572471265.db2.gz DCYIHLWBTZEINZ-SECBINFHSA-N -1 3 195.218 0.917 10 0 ACAEHM COCc1ccccc1[C@H](N)C(=O)[O-] 83969120 572471487 /nfs/dbraw/zinc/47/14/87/572471487.db2.gz IBMIABPBXUYXEP-VIFPVBQESA-N -1 3 195.218 0.917 10 0 ACAEHM C[C@H]1Cc2ncn(C)c2[C@H](C(=O)[O-])N1 74244795 572471558 /nfs/dbraw/zinc/47/15/58/572471558.db2.gz HSWOREXEPVGLFZ-CAHLUQPWSA-N -1 3 195.222 0.080 10 0 ACAEHM C[C@H](C(=O)[O-])C1CN(C2CC2)C1 235071151 572471747 /nfs/dbraw/zinc/47/17/47/572471747.db2.gz IRYIQXPFIWNRML-LURJTMIESA-N -1 3 169.224 0.801 10 0 ACAEHM C[C@@H]1Cc2ncn(C)c2[C@H](C(=O)[O-])N1 74244794 572471718 /nfs/dbraw/zinc/47/17/18/572471718.db2.gz HSWOREXEPVGLFZ-IYSWYEEDSA-N -1 3 195.222 0.080 10 0 ACAEHM C[C@@H]1Cc2ncn(C)c2[C@@H](C(=O)[O-])N1 74244796 572471745 /nfs/dbraw/zinc/47/17/45/572471745.db2.gz HSWOREXEPVGLFZ-VDTYLAMSSA-N -1 3 195.222 0.080 10 0 ACAEHM Cc1nc(N)[nH]c1[C@H](C(=O)[O-])C1CC1 74244835 572471811 /nfs/dbraw/zinc/47/18/11/572471811.db2.gz SDBRVIOMOYZBGG-ZCFIWIBFSA-N -1 3 195.222 0.879 10 0 ACAEHM CCC(CC)OC[C@@H](N)C(=O)[O-] 308039582 572472973 /nfs/dbraw/zinc/47/29/73/572472973.db2.gz MRDGASYGQNFELA-SSDOTTSWSA-N -1 3 175.228 0.604 10 0 ACAEHM C[C@H]1Cc2ncn(C)c2[C@@H](C(=O)[O-])N1 74244798 572473784 /nfs/dbraw/zinc/47/37/84/572473784.db2.gz HSWOREXEPVGLFZ-FSPLSTOPSA-N -1 3 195.222 0.080 10 0 ACAEHM CC[C@@H](C)OCc1c[nH]c(=O)[n-]c1=O 238260185 572474376 /nfs/dbraw/zinc/47/43/76/572474376.db2.gz FLQKKYNCDCYKFY-ZCFIWIBFSA-N -1 3 198.222 0.378 10 0 ACAEHM Cc1nc(N)[nH]c1[C@@H](C(=O)[O-])C1CC1 74244836 572474668 /nfs/dbraw/zinc/47/46/68/572474668.db2.gz SDBRVIOMOYZBGG-LURJTMIESA-N -1 3 195.222 0.879 10 0 ACAEHM CN(C)CCc1cnc(C(=O)[O-])cn1 74244834 572474899 /nfs/dbraw/zinc/47/48/99/572474899.db2.gz NMTQZGZNVLMGRR-UHFFFAOYSA-N -1 3 195.222 0.279 10 0 ACAEHM CNCC(=O)c1nc(C)c(C)c(=O)[n-]1 74244750 572475001 /nfs/dbraw/zinc/47/50/01/572475001.db2.gz BLABNVUDHKLSSC-UHFFFAOYSA-N -1 3 195.222 0.201 10 0 ACAEHM CN(C)CCS[C@@H](F)C(=O)[O-] 87416583 572476470 /nfs/dbraw/zinc/47/64/70/572476470.db2.gz GYLYUGPFBZJUEG-RXMQYKEDSA-N -1 3 181.232 0.661 10 0 ACAEHM C[C@@]1(CC(=O)[O-])NCCS1 34173617 572477346 /nfs/dbraw/zinc/47/73/46/572477346.db2.gz HPMFKCCLHAMKCE-ZCFIWIBFSA-N -1 3 161.226 0.514 10 0 ACAEHM CN(C)CCSC/C=C/C(=O)[O-] 87416549 572478053 /nfs/dbraw/zinc/47/80/53/572478053.db2.gz TZFQAPNLBKNJGX-ONEGZZNKSA-N -1 3 189.280 0.922 10 0 ACAEHM CCC[C@@H](OC)[C@H](N)C(=O)[O-] 238262885 572478178 /nfs/dbraw/zinc/47/81/78/572478178.db2.gz QDWNZGOFERJDQK-RITPCOANSA-N -1 3 161.201 0.213 10 0 ACAEHM CN(C)CCS/C=C/C(=O)[O-] 87416565 572478345 /nfs/dbraw/zinc/47/83/45/572478345.db2.gz CQSDCUDMDGQZDT-HWKANZROSA-N -1 3 175.253 0.880 10 0 ACAEHM O=Cc1ccc(OCCCO)cc1[O-] 166638847 572478797 /nfs/dbraw/zinc/47/87/97/572478797.db2.gz IMIWKROLLSKUPM-UHFFFAOYSA-N -1 3 196.202 0.966 10 0 ACAEHM CCOC(=O)Cc1nccc(=O)[n-]1 238262749 572478807 /nfs/dbraw/zinc/47/88/07/572478807.db2.gz IPMGKEHOYATNTN-UHFFFAOYSA-N -1 3 182.179 0.288 10 0 ACAEHM CCC[C@@H](OC)C(=O)[N-]C(=O)OC 238262613 572479753 /nfs/dbraw/zinc/47/97/53/572479753.db2.gz IOVQCBJRJBXNEX-ZCFIWIBFSA-N -1 3 189.211 0.684 10 0 ACAEHM Nc1nc(N)c(C2CCCC2)c(=O)[n-]1 141461716 572479830 /nfs/dbraw/zinc/47/98/30/572479830.db2.gz XPDUMBAVXIOIAP-UHFFFAOYSA-N -1 3 194.238 0.592 10 0 ACAEHM Cc1c2c(cn1C)CNC[C@H]2C(=O)[O-] 74246734 572480184 /nfs/dbraw/zinc/48/01/84/572480184.db2.gz BCXPEUHVFBTQFV-MRVPVSSYSA-N -1 3 194.234 0.605 10 0 ACAEHM CN1CC[C@H](O)[C@@H](CCC(=O)[O-])C1 250628899 572482122 /nfs/dbraw/zinc/48/21/22/572482122.db2.gz QRGOWSRFRLTTNK-YUMQZZPRSA-N -1 3 187.239 0.164 10 0 ACAEHM CCc1c(C(=O)[O-])[nH]c2c1CNCC2 74246783 572480494 /nfs/dbraw/zinc/48/04/94/572480494.db2.gz GYGDADHFQWPIFG-UHFFFAOYSA-N -1 3 194.234 0.921 10 0 ACAEHM CCOCCC1=C([O-])CCC1=O 238263212 572480639 /nfs/dbraw/zinc/48/06/39/572480639.db2.gz HXXKVDKDABNVKM-UHFFFAOYSA-N -1 3 170.208 0.961 10 0 ACAEHM C/C=C/Cc1c(N)nc(N)[n-]c1=O 141461922 572480923 /nfs/dbraw/zinc/48/09/23/572480923.db2.gz VLEBAUQWXCLMCK-NSCUHMNNSA-N -1 3 180.211 0.053 10 0 ACAEHM Cc1cc2c(n1C)[C@@H](C(=O)[O-])CNC2 74246736 572481177 /nfs/dbraw/zinc/48/11/77/572481177.db2.gz RKAIEJCGMDFUMS-QMMMGPOBSA-N -1 3 194.234 0.605 10 0 ACAEHM N[C@@H](Cc1c[nH]cn1)c1cc(=O)[n-]o1 74247030 572482363 /nfs/dbraw/zinc/48/23/63/572482363.db2.gz CQSURVRDFGJDSO-LURJTMIESA-N -1 3 194.194 0.346 10 0 ACAEHM CN(C)CCc1cccc(C(=O)[O-])n1 74246825 572481724 /nfs/dbraw/zinc/48/17/24/572481724.db2.gz NOCRVOZLPSDDGS-UHFFFAOYSA-N -1 3 194.234 0.884 10 0 ACAEHM Cc1c(-c2o[n-]c(=O)c2N)cnn1C 74247046 572483196 /nfs/dbraw/zinc/48/31/96/572483196.db2.gz KPQSOVILRKNDJN-UHFFFAOYSA-N -1 3 194.194 0.671 10 0 ACAEHM Cc1c2c(cn1C)CNC[C@@H]2C(=O)[O-] 74246733 572481917 /nfs/dbraw/zinc/48/19/17/572481917.db2.gz BCXPEUHVFBTQFV-QMMMGPOBSA-N -1 3 194.234 0.605 10 0 ACAEHM Cc1nn(C)cc1-c1o[n-]c(=O)c1N 74247048 572482148 /nfs/dbraw/zinc/48/21/48/572482148.db2.gz ZCMKDGHDDFPXJT-UHFFFAOYSA-N -1 3 194.194 0.671 10 0 ACAEHM Cc1[nH]c2c(c1C)CNC[C@@H]2C(=O)[O-] 74246731 572482191 /nfs/dbraw/zinc/48/21/91/572482191.db2.gz PDVMWJCAAVBXMN-QMMMGPOBSA-N -1 3 194.234 0.903 10 0 ACAEHM Cc1[nH]c2c(c1C)CNC[C@H]2C(=O)[O-] 74246732 572483227 /nfs/dbraw/zinc/48/32/27/572483227.db2.gz PDVMWJCAAVBXMN-MRVPVSSYSA-N -1 3 194.234 0.903 10 0 ACAEHM CN1CC[C@@H](O)[C@@H](CCC(=O)[O-])C1 250628895 572482963 /nfs/dbraw/zinc/48/29/63/572482963.db2.gz QRGOWSRFRLTTNK-JGVFFNPUSA-N -1 3 187.239 0.164 10 0 ACAEHM Cc1cc2c(n1C)[C@H](C(=O)[O-])CNC2 74246735 572483485 /nfs/dbraw/zinc/48/34/85/572483485.db2.gz RKAIEJCGMDFUMS-MRVPVSSYSA-N -1 3 194.234 0.605 10 0 ACAEHM Cc1cn(C)c(=S)[n-]c1=O 141315846 572484020 /nfs/dbraw/zinc/48/40/20/572484020.db2.gz QAMXFYYZTPYIKZ-UHFFFAOYSA-N -1 3 156.210 0.751 10 0 ACAEHM CCCC(=O)[N-]C(=O)OC 141322288 572484461 /nfs/dbraw/zinc/48/44/61/572484461.db2.gz HVZRLFPBDBCPOD-UHFFFAOYSA-N -1 3 145.158 0.669 10 0 ACAEHM CCCCc1cc(C(N)=O)[n-]c(=O)n1 238262000 572485638 /nfs/dbraw/zinc/48/56/38/572485638.db2.gz FXDKKMVGSDPDTI-UHFFFAOYSA-N -1 3 195.222 0.624 10 0 ACAEHM CCOC(=O)Cc1cncc([O-])c1 238262030 572487303 /nfs/dbraw/zinc/48/73/03/572487303.db2.gz IHPKEKCSYBJTDI-UHFFFAOYSA-N -1 3 181.191 0.893 10 0 ACAEHM CCOC(=O)[C@H]1CN(C)C=C1C(=O)[O-] 238265520 572487335 /nfs/dbraw/zinc/48/73/35/572487335.db2.gz SBPRORGPNLXIIA-ZETCQYMHSA-N -1 3 199.206 0.080 10 0 ACAEHM Cn1[n-]c(C(C)(C)C)c(CN)c1=O 250588185 572488110 /nfs/dbraw/zinc/48/81/10/572488110.db2.gz IJRVRXCCWYTHSV-UHFFFAOYSA-N -1 3 183.255 0.882 10 0 ACAEHM CCC[C@H](OC)C(=O)[N-]C(=O)OC 238267535 572489635 /nfs/dbraw/zinc/48/96/35/572489635.db2.gz IOVQCBJRJBXNEX-LURJTMIESA-N -1 3 189.211 0.684 10 0 ACAEHM CCOCc1nc(CNC)cc(=O)[n-]1 84065484 572489708 /nfs/dbraw/zinc/48/97/08/572489708.db2.gz HWNBAZWJDZQWLQ-UHFFFAOYSA-N -1 3 197.238 0.026 10 0 ACAEHM CCOCCCOC([O-])=NC(N)=O 238267172 572490365 /nfs/dbraw/zinc/49/03/65/572490365.db2.gz KNTZGXUJXFPKFM-UHFFFAOYSA-N -1 3 190.199 0.218 10 0 ACAEHM CCOCCCOC(=O)N=C(N)[O-] 238267172 572490368 /nfs/dbraw/zinc/49/03/68/572490368.db2.gz KNTZGXUJXFPKFM-UHFFFAOYSA-N -1 3 190.199 0.218 10 0 ACAEHM CCOCCCOC(=O)[N-]C(N)=O 238267172 572490373 /nfs/dbraw/zinc/49/03/73/572490373.db2.gz KNTZGXUJXFPKFM-UHFFFAOYSA-N -1 3 190.199 0.218 10 0 ACAEHM CCOCc1ncc(C(=O)OC)[n-]1 84065136 572491040 /nfs/dbraw/zinc/49/10/40/572491040.db2.gz YHRLDROJQPUJMT-UHFFFAOYSA-N -1 3 184.195 0.733 10 0 ACAEHM CCOCc1nc(C(=O)OC)c[n-]1 84065136 572491044 /nfs/dbraw/zinc/49/10/44/572491044.db2.gz YHRLDROJQPUJMT-UHFFFAOYSA-N -1 3 184.195 0.733 10 0 ACAEHM Cc1cc(-n2[n-]c(CN)cc2=O)no1 74247126 572493089 /nfs/dbraw/zinc/49/30/89/572493089.db2.gz NZDRXCYBYFEYHO-UHFFFAOYSA-N -1 3 194.194 0.034 10 0 ACAEHM CCC[C@H](OC)[C@@H](N)C(=O)[O-] 238267731 572494123 /nfs/dbraw/zinc/49/41/23/572494123.db2.gz QDWNZGOFERJDQK-NTSWFWBYSA-N -1 3 161.201 0.213 10 0 ACAEHM C[C@@H]1CN(/C=C\C(=O)[O-])C[C@@H](C)N1C 379438500 572494865 /nfs/dbraw/zinc/49/48/65/572494865.db2.gz SYNZHKRIVWRQDI-UVSMVFJQSA-N -1 3 198.266 0.609 10 0 ACAEHM CC(C)[C@H](C)OC[C@@H](N)C(=O)[O-] 87467434 572495375 /nfs/dbraw/zinc/49/53/75/572495375.db2.gz OVFZJTZZZDDBOD-NKWVEPMBSA-N -1 3 175.228 0.459 10 0 ACAEHM CC(C)[C@@H](C)OC[C@H](N)C(=O)[O-] 87467431 572495434 /nfs/dbraw/zinc/49/54/34/572495434.db2.gz OVFZJTZZZDDBOD-RQJHMYQMSA-N -1 3 175.228 0.459 10 0 ACAEHM CN1CC[C@@H](CCC(=O)[O-])[C@@H](O)C1 250616110 572495652 /nfs/dbraw/zinc/49/56/52/572495652.db2.gz NYPOHNVQVRAVSE-SFYZADRCSA-N -1 3 187.239 0.164 10 0 ACAEHM CC(C)[C@@H](C)OC[C@@H](N)C(=O)[O-] 87467433 572495740 /nfs/dbraw/zinc/49/57/40/572495740.db2.gz OVFZJTZZZDDBOD-RNFRBKRXSA-N -1 3 175.228 0.459 10 0 ACAEHM CN1CC[C@H](CC(=O)[O-])[C@H]2COC[C@H]21 250614076 572496111 /nfs/dbraw/zinc/49/61/11/572496111.db2.gz NLWMRSDUNMRVGW-IWSPIJDZSA-N -1 3 199.250 0.428 10 0 ACAEHM CN1CC[C@H](CCC(=O)[O-])[C@@H](O)C1 250616113 572496174 /nfs/dbraw/zinc/49/61/74/572496174.db2.gz NYPOHNVQVRAVSE-YUMQZZPRSA-N -1 3 187.239 0.164 10 0 ACAEHM CN1CC[C@H](CC(=O)[O-])[C@@H]2COC[C@@H]21 250614077 572496231 /nfs/dbraw/zinc/49/62/31/572496231.db2.gz NLWMRSDUNMRVGW-VGMNWLOBSA-N -1 3 199.250 0.428 10 0 ACAEHM CC(C)[C@H](C)OC[C@H](N)C(=O)[O-] 87467432 572497179 /nfs/dbraw/zinc/49/71/79/572497179.db2.gz OVFZJTZZZDDBOD-BQBZGAKWSA-N -1 3 175.228 0.459 10 0 ACAEHM CCOC(=O)c1cn(C(C)=O)c(=O)[n-]1 238270679 572497611 /nfs/dbraw/zinc/49/76/11/572497611.db2.gz NFOMZAVWBBTDNK-UHFFFAOYSA-N -1 3 198.178 0.013 10 0 ACAEHM CCO/C=C(/C)C(=O)[N-]C(=O)OC 238271196 572499079 /nfs/dbraw/zinc/49/90/79/572499079.db2.gz QZSSOHAOVPMRNU-WAYWQWQTSA-N -1 3 187.195 0.809 10 0 ACAEHM CC(C)[C@H](C)OC(=O)c1nnc(N)[n-]1 87468148 572499902 /nfs/dbraw/zinc/49/99/02/572499902.db2.gz XSXAOJZZMKAEGE-YFKPBYRVSA-N -1 3 198.226 0.588 10 0 ACAEHM CC(C)[C@H](C)OC(=O)c1n[n-]c(N)n1 87468148 572499906 /nfs/dbraw/zinc/49/99/06/572499906.db2.gz XSXAOJZZMKAEGE-YFKPBYRVSA-N -1 3 198.226 0.588 10 0 ACAEHM CC(C)[C@H](C)OC(=O)c1nc(N)n[n-]1 87468148 572499910 /nfs/dbraw/zinc/49/99/10/572499910.db2.gz XSXAOJZZMKAEGE-YFKPBYRVSA-N -1 3 198.226 0.588 10 0 ACAEHM CC[C@H](OC)c1c[n-]c(C(=O)C=O)n1 238271900 572500116 /nfs/dbraw/zinc/50/01/16/572500116.db2.gz KAEDCKKYVQILAJ-QMMMGPOBSA-N -1 3 196.206 0.889 10 0 ACAEHM CC[C@H](OC)c1cnc(C(=O)C=O)[n-]1 238271900 572500119 /nfs/dbraw/zinc/50/01/19/572500119.db2.gz KAEDCKKYVQILAJ-QMMMGPOBSA-N -1 3 196.206 0.889 10 0 ACAEHM CC[C@H](O)N[C@H](C(=O)[O-])[C@@H](C)CC 238271957 572500431 /nfs/dbraw/zinc/50/04/31/572500431.db2.gz RCUWWNJUGNXFMC-FXQIFTODSA-N -1 3 189.255 0.804 10 0 ACAEHM CC(C)[C@@H](C)OC(=O)c1nnc(N)[n-]1 87468147 572501111 /nfs/dbraw/zinc/50/11/11/572501111.db2.gz XSXAOJZZMKAEGE-RXMQYKEDSA-N -1 3 198.226 0.588 10 0 ACAEHM CC(C)[C@@H](C)OC(=O)c1n[n-]c(N)n1 87468147 572501114 /nfs/dbraw/zinc/50/11/14/572501114.db2.gz XSXAOJZZMKAEGE-RXMQYKEDSA-N -1 3 198.226 0.588 10 0 ACAEHM CC(C)[C@@H](C)OC(=O)c1nc(N)n[n-]1 87468147 572501118 /nfs/dbraw/zinc/50/11/18/572501118.db2.gz XSXAOJZZMKAEGE-RXMQYKEDSA-N -1 3 198.226 0.588 10 0 ACAEHM CCC[N-]S(=O)(=O)c1cnoc1 308042490 572501869 /nfs/dbraw/zinc/50/18/69/572501869.db2.gz NZIOMEDKXFKJKU-UHFFFAOYSA-N -1 3 190.224 0.363 10 0 ACAEHM CCNCc1nc(C(=O)[O-])cs1 84149690 572502460 /nfs/dbraw/zinc/50/24/60/572502460.db2.gz MSDSBRHNQLXHTE-UHFFFAOYSA-N -1 3 186.236 0.951 10 0 ACAEHM CN1CC[C@H](C(=O)[O-])[C@H]2COC[C@H]21 250636174 572502511 /nfs/dbraw/zinc/50/25/11/572502511.db2.gz SCHKAWZDYANBCM-XLPZGREQSA-N -1 3 185.223 0.038 10 0 ACAEHM CN1CC[C@H](C(=O)[O-])[C@@H]2COC[C@@H]21 250636173 572503765 /nfs/dbraw/zinc/50/37/65/572503765.db2.gz SCHKAWZDYANBCM-FXQIFTODSA-N -1 3 185.223 0.038 10 0 ACAEHM Cc1c(C2CC2)nc([C@H](C)N)[n-]c1=O 74248001 572503623 /nfs/dbraw/zinc/50/36/23/572503623.db2.gz LJNODDREFFVPAN-LURJTMIESA-N -1 3 193.250 0.975 10 0 ACAEHM Cc1c(CC2CC2)nc(CN)[n-]c1=O 74247999 572503649 /nfs/dbraw/zinc/50/36/49/572503649.db2.gz XJKZLUOBTPMJQT-UHFFFAOYSA-N -1 3 193.250 0.490 10 0 ACAEHM CC[C@@H](O)N[C@H](CC(C)C)C(=O)[O-] 238273378 572504177 /nfs/dbraw/zinc/50/41/77/572504177.db2.gz JDJNRQKXAKIBGT-HTQZYQBOSA-N -1 3 189.255 0.804 10 0 ACAEHM CC[C@@H](O)N[C@@H](C(=O)[O-])C(C)C 238273367 572504235 /nfs/dbraw/zinc/50/42/35/572504235.db2.gz BARSDVYINPACSO-RNFRBKRXSA-N -1 3 175.228 0.414 10 0 ACAEHM CN1CC[C@H](C(=O)[O-])[C@@H]2COC[C@H]21 250636171 572504453 /nfs/dbraw/zinc/50/44/53/572504453.db2.gz SCHKAWZDYANBCM-BIIVOSGPSA-N -1 3 185.223 0.038 10 0 ACAEHM COC([O-])=NOCCN1CCCC1 62578345 572504514 /nfs/dbraw/zinc/50/45/14/572504514.db2.gz NEDPEKDPUFUPBR-UHFFFAOYSA-N -1 3 188.227 0.370 10 0 ACAEHM COC(=O)[N-]OCCN1CCCC1 62578345 572504519 /nfs/dbraw/zinc/50/45/19/572504519.db2.gz NEDPEKDPUFUPBR-UHFFFAOYSA-N -1 3 188.227 0.370 10 0 ACAEHM CC(=O)[N-]C(=O)c1cscn1 62660412 572505891 /nfs/dbraw/zinc/50/58/91/572505891.db2.gz OMRDBHHGMAMVBH-UHFFFAOYSA-N -1 3 170.193 0.419 10 0 ACAEHM CC/C(=C\CN1CC[C@@H](O)C1)C(=O)[O-] 84211327 572507393 /nfs/dbraw/zinc/50/73/93/572507393.db2.gz NHTACOBMRUJZAF-QZGLAHODSA-N -1 3 199.250 0.474 10 0 ACAEHM CC/C(=C\CN1CC[C@H](O)C1)C(=O)[O-] 84211326 572509033 /nfs/dbraw/zinc/50/90/33/572509033.db2.gz NHTACOBMRUJZAF-IPQKIJNHSA-N -1 3 199.250 0.474 10 0 ACAEHM CC/C(=C\CN(C)CCO)C(=O)[O-] 84211177 572509387 /nfs/dbraw/zinc/50/93/87/572509387.db2.gz JOXHDGZDMDIROM-XBXARRHUSA-N -1 3 187.239 0.332 10 0 ACAEHM Cc1cc2c(cn1)CNC[C@@H]2C(=O)[O-] 74270428 572509406 /nfs/dbraw/zinc/50/94/06/572509406.db2.gz XEWVVTUVGWFIAQ-VIFPVBQESA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1ncncc1-c1o[n-]c(=O)c1N 74270806 572509652 /nfs/dbraw/zinc/50/96/52/572509652.db2.gz OVHORAMNKJYOAK-UHFFFAOYSA-N -1 3 192.178 0.728 10 0 ACAEHM Cn1c(C=O)nc2cc([O-])c(O)cc21 74270955 572509728 /nfs/dbraw/zinc/50/97/28/572509728.db2.gz QXSPATBTYKACLU-UHFFFAOYSA-N -1 3 192.174 0.797 10 0 ACAEHM Cn1c(C=O)nc2cc(O)c([O-])cc21 74270955 572509730 /nfs/dbraw/zinc/50/97/30/572509730.db2.gz QXSPATBTYKACLU-UHFFFAOYSA-N -1 3 192.174 0.797 10 0 ACAEHM Cc1cnc2c(c1)[C@H](C(=O)[O-])NCC2 74270497 572510082 /nfs/dbraw/zinc/51/00/82/572510082.db2.gz UVTHPARLEHINJO-SECBINFHSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1nonc1-c1nc(C)c(C=O)[n-]1 74270872 572510108 /nfs/dbraw/zinc/51/01/08/572510108.db2.gz HSKYCVYFSYDMMY-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1nonc1-c1nc(C=O)c(C)[n-]1 74270872 572510112 /nfs/dbraw/zinc/51/01/12/572510112.db2.gz HSKYCVYFSYDMMY-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM CN(C)Cc1cccnc1C(=O)[O-] 62749875 572510176 /nfs/dbraw/zinc/51/01/76/572510176.db2.gz WTGPTWGRHAXHMV-UHFFFAOYSA-N -1 3 180.207 0.841 10 0 ACAEHM CCOC(=N)N1C(=N)[N-]C(=O)[C@@H]1CC 238277991 572510239 /nfs/dbraw/zinc/51/02/39/572510239.db2.gz BODGAUZRTPWPHZ-YFKPBYRVSA-N -1 3 198.226 0.103 10 0 ACAEHM Cc1cnc2c(c1)CNC[C@@H]2C(=O)[O-] 74270414 572510269 /nfs/dbraw/zinc/51/02/69/572510269.db2.gz LQSWGCAQRIKPCG-QMMMGPOBSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cncc2c1[C@H](C(=O)[O-])CNC2 74270405 572510281 /nfs/dbraw/zinc/51/02/81/572510281.db2.gz VKDLCJYMKFYMSA-MRVPVSSYSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cnc2c(c1)[C@@H](C(=O)[O-])NCC2 74270495 572510408 /nfs/dbraw/zinc/51/04/08/572510408.db2.gz UVTHPARLEHINJO-VIFPVBQESA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cncc2c1[C@@H](C(=O)[O-])CNC2 74270407 572510637 /nfs/dbraw/zinc/51/06/37/572510637.db2.gz VKDLCJYMKFYMSA-QMMMGPOBSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cc2c(cn1)[C@H](C(=O)[O-])CNC2 74270408 572510726 /nfs/dbraw/zinc/51/07/26/572510726.db2.gz SRMVXCLXNBQUFO-SECBINFHSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cc2c(cn1)CNC[C@H]2C(=O)[O-] 74270430 572510749 /nfs/dbraw/zinc/51/07/49/572510749.db2.gz XEWVVTUVGWFIAQ-SECBINFHSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cnc2c(c1)CNC[C@H]2C(=O)[O-] 74270412 572511038 /nfs/dbraw/zinc/51/10/38/572511038.db2.gz LQSWGCAQRIKPCG-MRVPVSSYSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1ccnc2c1[C@@H](C(=O)[O-])CNC2 74270424 572511141 /nfs/dbraw/zinc/51/11/41/572511141.db2.gz DXPCWJLJNLEMGT-ZETCQYMHSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1nccc2c1[C@@H](C(=O)[O-])CNC2 74270416 572511160 /nfs/dbraw/zinc/51/11/60/572511160.db2.gz PRFJXUDMSWZQOF-QMMMGPOBSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1ccc(-c2o[n-]c(=O)c2N)nn1 74270810 572511252 /nfs/dbraw/zinc/51/12/52/572511252.db2.gz JFDCECLNNKJXSB-UHFFFAOYSA-N -1 3 192.178 0.728 10 0 ACAEHM Cc1cc2c(cn1)[C@@H](C(=O)[O-])CNC2 74270411 572511473 /nfs/dbraw/zinc/51/14/73/572511473.db2.gz SRMVXCLXNBQUFO-VIFPVBQESA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1c(-c2cnoc2)nc(N)[n-]c1=O 74270794 572511975 /nfs/dbraw/zinc/51/19/75/572511975.db2.gz HWDMACIHIWSENN-UHFFFAOYSA-N -1 3 192.178 0.316 10 0 ACAEHM Cc1cc(-c2o[n-]c(=O)c2N)ncn1 74270808 572512246 /nfs/dbraw/zinc/51/22/46/572512246.db2.gz CNVRSNUBSUEKDY-UHFFFAOYSA-N -1 3 192.178 0.728 10 0 ACAEHM Cc1ccnc2c1[C@H](C(=O)[O-])CNC2 74270421 572512346 /nfs/dbraw/zinc/51/23/46/572512346.db2.gz DXPCWJLJNLEMGT-SSDOTTSWSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1ccc(F)c2[n-]c(=O)oc(=O)c12 62821917 572512865 /nfs/dbraw/zinc/51/28/65/572512865.db2.gz HNSPZDQTWGZZEB-UHFFFAOYSA-N -1 3 195.149 0.929 10 0 ACAEHM CN[C@@H]1C(=O)c2ccc([O-])cc2[C@@H]1O 74267756 572513054 /nfs/dbraw/zinc/51/30/54/572513054.db2.gz IYDZRAVSYMLXHO-SCZZXKLOSA-N -1 3 193.202 0.210 10 0 ACAEHM CNCc1nc2cc([O-])c(N)cc2o1 74267618 572513317 /nfs/dbraw/zinc/51/33/17/572513317.db2.gz ZCUWXEDLVSEPKA-UHFFFAOYSA-N -1 3 193.206 0.835 10 0 ACAEHM Cc1ncnc2c1CCN[C@@H]2C(=O)[O-] 74267624 572515521 /nfs/dbraw/zinc/51/55/21/572515521.db2.gz QXJSKKARWMIEAY-QMMMGPOBSA-N -1 3 193.206 0.056 10 0 ACAEHM Cc1ncc2c(n1)[C@H](C(=O)[O-])CNC2 74267686 572513569 /nfs/dbraw/zinc/51/35/69/572513569.db2.gz OSUFQNGBPMJZPL-SSDOTTSWSA-N -1 3 193.206 0.056 10 0 ACAEHM CN[C@H]1C(=O)c2ccc([O-])cc2[C@H]1O 74267751 572513892 /nfs/dbraw/zinc/51/38/92/572513892.db2.gz IYDZRAVSYMLXHO-WCBMZHEXSA-N -1 3 193.202 0.210 10 0 ACAEHM CN1CCc2ncnc(C(=O)[O-])c2C1 74267671 572514019 /nfs/dbraw/zinc/51/40/19/572514019.db2.gz KBAFEGXCNZJTNU-UHFFFAOYSA-N -1 3 193.206 0.163 10 0 ACAEHM CN[C@@H]1C(=O)c2ccc([O-])cc2[C@H]1O 74267753 572515636 /nfs/dbraw/zinc/51/56/36/572515636.db2.gz IYDZRAVSYMLXHO-PSASIEDQSA-N -1 3 193.202 0.210 10 0 ACAEHM Cc1ncc2c(n1)CCN[C@@H]2C(=O)[O-] 74267620 572514385 /nfs/dbraw/zinc/51/43/85/572514385.db2.gz YURKWDNJMXUGSE-QMMMGPOBSA-N -1 3 193.206 0.056 10 0 ACAEHM CN[C@H]1C(=O)c2ccc([O-])cc2[C@@H]1O 74267754 572515050 /nfs/dbraw/zinc/51/50/50/572515050.db2.gz IYDZRAVSYMLXHO-WPRPVWTQSA-N -1 3 193.202 0.210 10 0 ACAEHM CCO[C@H](C)C(=O)[N-]C(=O)OC 238279444 572515590 /nfs/dbraw/zinc/51/55/90/572515590.db2.gz UVVMFHJULMIOGH-RXMQYKEDSA-N -1 3 175.184 0.294 10 0 ACAEHM Cc1ncc2c(n1)CCN[C@H]2C(=O)[O-] 74267621 572515710 /nfs/dbraw/zinc/51/57/10/572515710.db2.gz YURKWDNJMXUGSE-MRVPVSSYSA-N -1 3 193.206 0.056 10 0 ACAEHM Cc1ncnc2c1CCN[C@H]2C(=O)[O-] 74267622 572516175 /nfs/dbraw/zinc/51/61/75/572516175.db2.gz QXJSKKARWMIEAY-MRVPVSSYSA-N -1 3 193.206 0.056 10 0 ACAEHM Cc1ncc2c(n1)[C@@H](C(=O)[O-])CNC2 74267687 572516191 /nfs/dbraw/zinc/51/61/91/572516191.db2.gz OSUFQNGBPMJZPL-ZETCQYMHSA-N -1 3 193.206 0.056 10 0 ACAEHM CCOC(=O)c1ncc(CO)[n-]1 238279922 572517887 /nfs/dbraw/zinc/51/78/87/572517887.db2.gz QPWJICJHVUQRIF-UHFFFAOYSA-N -1 3 170.168 0.079 10 0 ACAEHM CCOC(=O)c1nc(CO)c[n-]1 238279922 572517892 /nfs/dbraw/zinc/51/78/92/572517892.db2.gz QPWJICJHVUQRIF-UHFFFAOYSA-N -1 3 170.168 0.079 10 0 ACAEHM N[C@]1(C(=O)[O-])CCC[C@@H]1F 68246276 572519121 /nfs/dbraw/zinc/51/91/21/572519121.db2.gz FGMOLHMIOXUKET-UJURSFKZSA-N -1 3 147.149 0.291 10 0 ACAEHM Cc1ccc2c(n1)[C@@H](C(=O)[O-])NCC2 74270171 572520712 /nfs/dbraw/zinc/52/07/12/572520712.db2.gz LXDJTCQXDAJCJD-VIFPVBQESA-N -1 3 192.218 0.661 10 0 ACAEHM C[C@H]1Cc2cccnc2[C@H](C(=O)[O-])N1 74270160 572521497 /nfs/dbraw/zinc/52/14/97/572521497.db2.gz FIPXSWYRDYEHLI-IMTBSYHQSA-N -1 3 192.218 0.742 10 0 ACAEHM Cc1cc2c(cn1)CCN[C@@H]2C(=O)[O-] 74270178 572521562 /nfs/dbraw/zinc/52/15/62/572521562.db2.gz DQJWUUQYWYCGRB-VIFPVBQESA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cc2c(cn1)CCN[C@H]2C(=O)[O-] 74270181 572521836 /nfs/dbraw/zinc/52/18/36/572521836.db2.gz DQJWUUQYWYCGRB-SECBINFHSA-N -1 3 192.218 0.661 10 0 ACAEHM CC[C@@H](O)c1c[n-]c(C(=O)C=O)n1 238285132 572522267 /nfs/dbraw/zinc/52/22/67/572522267.db2.gz JWFDGGGOMCOHLU-ZCFIWIBFSA-N -1 3 182.179 0.235 10 0 ACAEHM CC[C@@H](O)c1cnc(C(=O)C=O)[n-]1 238285132 572522271 /nfs/dbraw/zinc/52/22/71/572522271.db2.gz JWFDGGGOMCOHLU-ZCFIWIBFSA-N -1 3 182.179 0.235 10 0 ACAEHM Cc1ccc2c(n1)[C@H](C(=O)[O-])NCC2 74270169 572522458 /nfs/dbraw/zinc/52/24/58/572522458.db2.gz LXDJTCQXDAJCJD-SECBINFHSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cncc2c1[C@H](C(=O)[O-])NCC2 74270173 572523363 /nfs/dbraw/zinc/52/33/63/572523363.db2.gz UPYVXQVLCPWNIR-SECBINFHSA-N -1 3 192.218 0.661 10 0 ACAEHM Cc1cncc2c1[C@@H](C(=O)[O-])NCC2 74270176 572522783 /nfs/dbraw/zinc/52/27/83/572522783.db2.gz UPYVXQVLCPWNIR-VIFPVBQESA-N -1 3 192.218 0.661 10 0 ACAEHM C[C@H]1Cc2cccnc2[C@@H](C(=O)[O-])N1 74270166 572522926 /nfs/dbraw/zinc/52/29/26/572522926.db2.gz FIPXSWYRDYEHLI-RCOVLWMOSA-N -1 3 192.218 0.742 10 0 ACAEHM C[C@@H]1Cc2cccnc2[C@H](C(=O)[O-])N1 74270157 572523007 /nfs/dbraw/zinc/52/30/07/572523007.db2.gz FIPXSWYRDYEHLI-HZGVNTEJSA-N -1 3 192.218 0.742 10 0 ACAEHM C[C@@H]1Cc2cccnc2[C@@H](C(=O)[O-])N1 74270163 572523213 /nfs/dbraw/zinc/52/32/13/572523213.db2.gz FIPXSWYRDYEHLI-MUWHJKNJSA-N -1 3 192.218 0.742 10 0 ACAEHM CCO[C@H](CC)[C@@H](N)C(=O)[O-] 238287001 572523614 /nfs/dbraw/zinc/52/36/14/572523614.db2.gz KTVOXJVMKBCFMG-PHDIDXHHSA-N -1 3 161.201 0.213 10 0 ACAEHM CC[C@H](C)O[C@@H](C)[C@@H](N)C(=O)[O-] 238286989 572524575 /nfs/dbraw/zinc/52/45/75/572524575.db2.gz SNJHAFLMGWUQDR-LYFYHCNISA-N -1 3 175.228 0.602 10 0 ACAEHM CC[C@H](C)O[C@H](C)[C@@H](N)C(=O)[O-] 238287382 572525002 /nfs/dbraw/zinc/52/50/02/572525002.db2.gz SNJHAFLMGWUQDR-RRKCRQDMSA-N -1 3 175.228 0.602 10 0 ACAEHM Cn1nc2cccc([O-])c2c1CO 250811710 572525672 /nfs/dbraw/zinc/52/56/72/572525672.db2.gz YLPIKIMCGGWPKK-UHFFFAOYSA-N -1 3 178.191 0.771 10 0 ACAEHM CCO[C@H](CC)[C@H](N)C(=O)[O-] 238287080 572525957 /nfs/dbraw/zinc/52/59/57/572525957.db2.gz KTVOXJVMKBCFMG-RITPCOANSA-N -1 3 161.201 0.213 10 0 ACAEHM O=c1cc[nH]c2cc([O-])cc(O)c12 45285310 572527089 /nfs/dbraw/zinc/52/70/89/572527089.db2.gz XKMYCKZWHYBJQC-UHFFFAOYSA-N -1 3 177.159 0.939 10 0 ACAEHM O=C([O-])CNCc1ccoc1 63046863 572527514 /nfs/dbraw/zinc/52/75/14/572527514.db2.gz BDVKKHNSWCKQAL-UHFFFAOYSA-N -1 3 155.153 0.454 10 0 ACAEHM CCOC[C@@]1(CC)NC(=O)[N-]C1=O 238289714 572528233 /nfs/dbraw/zinc/52/82/33/572528233.db2.gz XQSIYTIMIYLDET-MRVPVSSYSA-N -1 3 186.211 0.011 10 0 ACAEHM Cn1[n-]c(-c2ccc[nH]2)c(CN)c1=O 250842401 572528377 /nfs/dbraw/zinc/52/83/77/572528377.db2.gz WBUAWAKHYCRBSQ-UHFFFAOYSA-N -1 3 192.222 0.580 10 0 ACAEHM NC1=CN=C2C(C(=O)[O-])=CC=CN2C1 74273388 572529020 /nfs/dbraw/zinc/52/90/20/572529020.db2.gz AFUHLHVHRDIEPI-UHFFFAOYSA-N -1 3 191.190 0.039 10 0 ACAEHM Cc1nnc(-c2ncc(C=O)[n-]2)n1C 74273113 572529023 /nfs/dbraw/zinc/52/90/23/572529023.db2.gz NDASUSLPTIRRST-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1nnc(-c2nc(C=O)c[n-]2)n1C 74273113 572529027 /nfs/dbraw/zinc/52/90/27/572529027.db2.gz NDASUSLPTIRRST-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM CCOC(=O)CNc1nccc(=O)[n-]1 238290694 572531507 /nfs/dbraw/zinc/53/15/07/572531507.db2.gz HCHKLXXKYGXRBZ-UHFFFAOYSA-N -1 3 197.194 0.157 10 0 ACAEHM CC[C@@H](SC1=NCCN1)C(=O)[O-] 238291199 572531926 /nfs/dbraw/zinc/53/19/26/572531926.db2.gz VBVLSAZOXJDPHZ-RXMQYKEDSA-N -1 3 188.252 0.542 10 0 ACAEHM CCOC[C@]1(CC)NC(=O)[N-]C1=O 238293468 572532609 /nfs/dbraw/zinc/53/26/09/572532609.db2.gz XQSIYTIMIYLDET-QMMMGPOBSA-N -1 3 186.211 0.011 10 0 ACAEHM CCOCc1cnc(CC)[n-]c1=O 238296595 572535930 /nfs/dbraw/zinc/53/59/30/572535930.db2.gz GFTFSBRZZQNCPB-UHFFFAOYSA-N -1 3 182.223 0.869 10 0 ACAEHM Cc1cc(-c2n[n-]cc2C=O)ncn1 74278121 572540116 /nfs/dbraw/zinc/54/01/16/572540116.db2.gz PGHZFNSYSGVACL-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM Cc1cc(-c2[n-]ncc2C=O)ncn1 74278121 572540119 /nfs/dbraw/zinc/54/01/19/572540119.db2.gz PGHZFNSYSGVACL-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM CC[C@H](O)N[C@@H](C(=O)[O-])[C@@H](C)CC 238298794 572540520 /nfs/dbraw/zinc/54/05/20/572540520.db2.gz RCUWWNJUGNXFMC-BIIVOSGPSA-N -1 3 189.255 0.804 10 0 ACAEHM CC12CCC3=C([O-])[C@@H]1[C@@H]2C3=O 196839999 572542059 /nfs/dbraw/zinc/54/20/59/572542059.db2.gz WTHAQRVFPQVFOA-JZQNTNKLSA-N -1 3 150.177 0.801 10 0 ACAEHM CCC1(O)CN([C@H](C)CC(=O)[O-])C1 84359502 572542192 /nfs/dbraw/zinc/54/21/92/572542192.db2.gz ACAHZLPSJXCAPD-SSDOTTSWSA-N -1 3 187.239 0.306 10 0 ACAEHM C[C@H](CN1CC(O)(C2CC2)C1)C(=O)[O-] 84377058 572542319 /nfs/dbraw/zinc/54/23/19/572542319.db2.gz TZNBORWHBQPNBA-SSDOTTSWSA-N -1 3 199.250 0.164 10 0 ACAEHM CCC1(O)CN([C@@H](C)CC(=O)[O-])C1 84359499 572542482 /nfs/dbraw/zinc/54/24/82/572542482.db2.gz ACAHZLPSJXCAPD-ZETCQYMHSA-N -1 3 187.239 0.306 10 0 ACAEHM C[C@H](CC(=O)[O-])N1CC(O)(C2CC2)C1 84377022 572542614 /nfs/dbraw/zinc/54/26/14/572542614.db2.gz QOJMVKYSMVFFPZ-SSDOTTSWSA-N -1 3 199.250 0.306 10 0 ACAEHM C[C@@H](CC(=O)[O-])N1CC(O)(C2CC2)C1 84377021 572542693 /nfs/dbraw/zinc/54/26/93/572542693.db2.gz QOJMVKYSMVFFPZ-ZETCQYMHSA-N -1 3 199.250 0.306 10 0 ACAEHM CC(=O)[C@@H](C)N(C)C[C@H](C)C(=O)[O-] 251089437 572542767 /nfs/dbraw/zinc/54/27/67/572542767.db2.gz JWLRKOGKHGXSQP-NKWVEPMBSA-N -1 3 187.239 0.616 10 0 ACAEHM C[C@@H](CN1CC(O)(C2CC2)C1)C(=O)[O-] 84377057 572543477 /nfs/dbraw/zinc/54/34/77/572543477.db2.gz TZNBORWHBQPNBA-ZETCQYMHSA-N -1 3 199.250 0.164 10 0 ACAEHM CNCC(=O)c1sc(C)nc1[O-] 74280454 572544036 /nfs/dbraw/zinc/54/40/36/572544036.db2.gz FHGYTFXAHABLQP-UHFFFAOYSA-N -1 3 186.236 0.559 10 0 ACAEHM CCC1(O)CN(C[C@H](C)C(=O)[O-])C1 84359671 572543681 /nfs/dbraw/zinc/54/36/81/572543681.db2.gz KPVNILSNUUHAGP-ZETCQYMHSA-N -1 3 187.239 0.164 10 0 ACAEHM Cc1noc([C@@H](C)N([O-])C(N)=O)n1 74280730 572544009 /nfs/dbraw/zinc/54/40/09/572544009.db2.gz WCOQHXZMGBFITR-GSVOUGTGSA-N -1 3 186.171 0.209 10 0 ACAEHM CCO[C@@H](C)C(=O)[N-]C(=O)OC 238304927 572544158 /nfs/dbraw/zinc/54/41/58/572544158.db2.gz UVVMFHJULMIOGH-YFKPBYRVSA-N -1 3 175.184 0.294 10 0 ACAEHM Cc1noc([C@H](C)N([O-])C(N)=O)n1 74280734 572544249 /nfs/dbraw/zinc/54/42/49/572544249.db2.gz WCOQHXZMGBFITR-VKHMYHEASA-N -1 3 186.171 0.209 10 0 ACAEHM CC(=O)[C@@H](C)N(C)C[C@@H](C)C(=O)[O-] 251089440 572544337 /nfs/dbraw/zinc/54/43/37/572544337.db2.gz JWLRKOGKHGXSQP-RNFRBKRXSA-N -1 3 187.239 0.616 10 0 ACAEHM C[C@H](O)[C@@H]1CCN(/C=C\C(=O)[O-])C1 308057840 572544391 /nfs/dbraw/zinc/54/43/91/572544391.db2.gz DGZRBKWDVFQEMF-CDGHSHMBSA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@H](O)[C@H]1CCN(/C=C\C(=O)[O-])C1 308057839 572544570 /nfs/dbraw/zinc/54/45/70/572544570.db2.gz DGZRBKWDVFQEMF-AEDVTNKESA-N -1 3 185.223 0.287 10 0 ACAEHM O=C([O-])CCCNCc1cnco1 84414217 572545280 /nfs/dbraw/zinc/54/52/80/572545280.db2.gz GOGXWUMSBUAHAZ-UHFFFAOYSA-N -1 3 184.195 0.629 10 0 ACAEHM CN[C@H](CO)c1cncc(C(=O)[O-])c1 238309588 572546768 /nfs/dbraw/zinc/54/67/68/572546768.db2.gz BMFKWQHXJOYOND-MRVPVSSYSA-N -1 3 196.206 0.033 10 0 ACAEHM CN[C@H](CO)c1cccnc1C(=O)[O-] 238308981 572546843 /nfs/dbraw/zinc/54/68/43/572546843.db2.gz QEBKFNBVWYAMLH-SSDOTTSWSA-N -1 3 196.206 0.033 10 0 ACAEHM CC[C@H](O)N[C@H](CC(C)C)C(=O)[O-] 238309486 572548702 /nfs/dbraw/zinc/54/87/02/572548702.db2.gz JDJNRQKXAKIBGT-SFYZADRCSA-N -1 3 189.255 0.804 10 0 ACAEHM CC[C@H](O)N[C@@H](C(=O)[O-])C(C)C 238309480 572547316 /nfs/dbraw/zinc/54/73/16/572547316.db2.gz BARSDVYINPACSO-NKWVEPMBSA-N -1 3 175.228 0.414 10 0 ACAEHM O=C([O-])CCNCc1cnco1 84413735 572547538 /nfs/dbraw/zinc/54/75/38/572547538.db2.gz ZUIOQVPIGQNABK-UHFFFAOYSA-N -1 3 170.168 0.239 10 0 ACAEHM CC[C@H](O)N[C@H](C(=O)[O-])C(C)C 238309436 572547592 /nfs/dbraw/zinc/54/75/92/572547592.db2.gz BARSDVYINPACSO-BQBZGAKWSA-N -1 3 175.228 0.414 10 0 ACAEHM Cc1cc([C@H](C)N([O-])C(N)=O)on1 74281884 572548035 /nfs/dbraw/zinc/54/80/35/572548035.db2.gz XSAJFJXSTXYCJA-YFKPBYRVSA-N -1 3 185.183 0.814 10 0 ACAEHM CNC[C@H](O)c1occc1C(=O)[O-] 74281928 572548066 /nfs/dbraw/zinc/54/80/66/572548066.db2.gz ODSIRVKJLVNDDU-LURJTMIESA-N -1 3 185.179 0.231 10 0 ACAEHM CN[C@H](CO)c1ncccc1C(=O)[O-] 238309933 572548223 /nfs/dbraw/zinc/54/82/23/572548223.db2.gz UBXLFYODYTUXAT-SSDOTTSWSA-N -1 3 196.206 0.033 10 0 ACAEHM Cc1cnc([C@H](C)N([O-])C(N)=O)o1 74281891 572548294 /nfs/dbraw/zinc/54/82/94/572548294.db2.gz QSKYKWMQRYHQPJ-YFKPBYRVSA-N -1 3 185.183 0.814 10 0 ACAEHM CC[C@H](O)N[C@@H](CC(C)C)C(=O)[O-] 238309442 572548361 /nfs/dbraw/zinc/54/83/61/572548361.db2.gz JDJNRQKXAKIBGT-YUMQZZPRSA-N -1 3 189.255 0.804 10 0 ACAEHM Cc1cnc([C@@H](C)N([O-])C(N)=O)o1 74281887 572548797 /nfs/dbraw/zinc/54/87/97/572548797.db2.gz QSKYKWMQRYHQPJ-RXMQYKEDSA-N -1 3 185.183 0.814 10 0 ACAEHM CNC[C@@H](O)c1occc1C(=O)[O-] 74281930 572548853 /nfs/dbraw/zinc/54/88/53/572548853.db2.gz ODSIRVKJLVNDDU-ZCFIWIBFSA-N -1 3 185.179 0.231 10 0 ACAEHM CCCC(=O)C[C@H](N)C(=O)[O-] 84427327 572548883 /nfs/dbraw/zinc/54/88/83/572548883.db2.gz OIPHZVSWBNACEQ-LURJTMIESA-N -1 3 159.185 0.158 10 0 ACAEHM Cc1cc([C@@H](C)N([O-])C(N)=O)on1 74281879 572549540 /nfs/dbraw/zinc/54/95/40/572549540.db2.gz XSAJFJXSTXYCJA-RXMQYKEDSA-N -1 3 185.183 0.814 10 0 ACAEHM Cc1oncc1[C@@H](C)N([O-])C(N)=O 74281894 572549591 /nfs/dbraw/zinc/54/95/91/572549591.db2.gz DBWPSMXHYPHTIM-SCSAIBSYSA-N -1 3 185.183 0.814 10 0 ACAEHM CNCc1nc(CC(C)C)cc(=O)[n-]1 87522802 572549608 /nfs/dbraw/zinc/54/96/08/572549608.db2.gz HWBWJCURTUPAEU-UHFFFAOYSA-N -1 3 195.266 0.688 10 0 ACAEHM CCCC(=O)C[C@@H](N)C(=O)[O-] 84427328 572551465 /nfs/dbraw/zinc/55/14/65/572551465.db2.gz OIPHZVSWBNACEQ-ZCFIWIBFSA-N -1 3 159.185 0.158 10 0 ACAEHM N[C@H](CC(=O)C1CCCC1)C(=O)[O-] 84449339 572553137 /nfs/dbraw/zinc/55/31/37/572553137.db2.gz BTRGAECGPVXPEX-SSDOTTSWSA-N -1 3 185.223 0.548 10 0 ACAEHM N[C@@H](CC(=O)C1CCCC1)C(=O)[O-] 84449337 572554231 /nfs/dbraw/zinc/55/42/31/572554231.db2.gz BTRGAECGPVXPEX-ZETCQYMHSA-N -1 3 185.223 0.548 10 0 ACAEHM CN[C@H](c1ccccc1)[C@H](O)C(=O)[O-] 238316805 572554479 /nfs/dbraw/zinc/55/44/79/572554479.db2.gz FIMVFWMKGIKYOA-BDAKNGLRSA-N -1 3 195.218 0.393 10 0 ACAEHM Cc1nc([C@@](C)(O)C(=O)[O-])c(C)[nH]1 74284161 572554536 /nfs/dbraw/zinc/55/45/36/572554536.db2.gz JHIWVNMZJLQOSG-MRVPVSSYSA-N -1 3 184.195 0.319 10 0 ACAEHM CC[C@H](O)c1c[n-]c(C(=O)C=O)n1 238318206 572555071 /nfs/dbraw/zinc/55/50/71/572555071.db2.gz JWFDGGGOMCOHLU-LURJTMIESA-N -1 3 182.179 0.235 10 0 ACAEHM CC[C@H](O)c1cnc(C(=O)C=O)[n-]1 238318206 572555076 /nfs/dbraw/zinc/55/50/76/572555076.db2.gz JWFDGGGOMCOHLU-LURJTMIESA-N -1 3 182.179 0.235 10 0 ACAEHM CN[C@@H](c1ccccc1)[C@@H](O)C(=O)[O-] 238318222 572555346 /nfs/dbraw/zinc/55/53/46/572555346.db2.gz FIMVFWMKGIKYOA-DTWKUNHWSA-N -1 3 195.218 0.393 10 0 ACAEHM CCOC(OCC)c1ccnc(=O)[n-]1 238313823 572555631 /nfs/dbraw/zinc/55/56/31/572555631.db2.gz CKSRXTFWLIBVEP-UHFFFAOYSA-N -1 3 198.222 0.842 10 0 ACAEHM CC(=O)[C@H](CCC(=O)[O-])CN(C)C 238317197 572556139 /nfs/dbraw/zinc/55/61/39/572556139.db2.gz VUWYLGDLCVBSGQ-MRVPVSSYSA-N -1 3 187.239 0.618 10 0 ACAEHM CN(C)C[C@H]1CC[C@H](CC(=O)[O-])C1=O 238326496 572560601 /nfs/dbraw/zinc/56/06/01/572560601.db2.gz DVBNAIAXYBMJCQ-HTQZYQBOSA-N -1 3 199.250 0.618 10 0 ACAEHM CN[C@@H](c1ccccc1)[C@H](O)C(=O)[O-] 238319968 572556772 /nfs/dbraw/zinc/55/67/72/572556772.db2.gz FIMVFWMKGIKYOA-IUCAKERBSA-N -1 3 195.218 0.393 10 0 ACAEHM CN(C)C[C@@H]1CC[C@H](CC(=O)[O-])C1=O 238320613 572557491 /nfs/dbraw/zinc/55/74/91/572557491.db2.gz DVBNAIAXYBMJCQ-SFYZADRCSA-N -1 3 199.250 0.618 10 0 ACAEHM C[C@H](c1cnn(C)c1)N([O-])C(N)=O 74283918 572558927 /nfs/dbraw/zinc/55/89/27/572558927.db2.gz UBRYXDQFHWUUKB-RXMQYKEDSA-N -1 3 184.199 0.251 10 0 ACAEHM C[C@@H](c1cnn(C)c1)N([O-])C(N)=O 74283916 572559103 /nfs/dbraw/zinc/55/91/03/572559103.db2.gz UBRYXDQFHWUUKB-YFKPBYRVSA-N -1 3 184.199 0.251 10 0 ACAEHM Cc1cc([C@@H](C)N([O-])C(N)=O)n[nH]1 74283910 572559182 /nfs/dbraw/zinc/55/91/82/572559182.db2.gz AMBBKMYKKMUTBY-RXMQYKEDSA-N -1 3 184.199 0.549 10 0 ACAEHM Cc1cc([C@@H](C)N([O-])C(N)=O)[nH]n1 74283910 572559185 /nfs/dbraw/zinc/55/91/85/572559185.db2.gz AMBBKMYKKMUTBY-RXMQYKEDSA-N -1 3 184.199 0.549 10 0 ACAEHM Cc1n[nH]cc1[C@H](C)N([O-])C(N)=O 74283934 572559277 /nfs/dbraw/zinc/55/92/77/572559277.db2.gz PCSIGKWDNUSFLR-YFKPBYRVSA-N -1 3 184.199 0.549 10 0 ACAEHM C[C@@H](c1cncn1C)N([O-])C(N)=O 74283913 572559646 /nfs/dbraw/zinc/55/96/46/572559646.db2.gz SMWCXCJBJHWQDT-YFKPBYRVSA-N -1 3 184.199 0.251 10 0 ACAEHM O=C([O-])[C@@H]1CNCc2sncc21 74283797 572559992 /nfs/dbraw/zinc/55/99/92/572559992.db2.gz JVYSGQXHZNPCGK-RXMQYKEDSA-N -1 3 184.220 0.415 10 0 ACAEHM C[C@@H](N)c1nnc([N-][C@@H]2CCOC2)o1 235158071 572560143 /nfs/dbraw/zinc/56/01/43/572560143.db2.gz GJLXYQGSZYCICK-PHDIDXHHSA-N -1 3 198.226 0.290 10 0 ACAEHM Cc1n[nH]cc1[C@@H](C)N([O-])C(N)=O 74283931 572560267 /nfs/dbraw/zinc/56/02/67/572560267.db2.gz PCSIGKWDNUSFLR-RXMQYKEDSA-N -1 3 184.199 0.549 10 0 ACAEHM CN(C)C[P@@](=O)([O-])OCCCO 238328615 572560515 /nfs/dbraw/zinc/56/05/15/572560515.db2.gz PYFPRSWNWHCLHT-UHFFFAOYSA-N -1 3 197.171 0.090 10 0 ACAEHM CN(C)C[P@](=O)([O-])OCCCO 238328615 572560517 /nfs/dbraw/zinc/56/05/17/572560517.db2.gz PYFPRSWNWHCLHT-UHFFFAOYSA-N -1 3 197.171 0.090 10 0 ACAEHM Cc1c[nH]c([C@@H](C)N([O-])C(N)=O)n1 74283920 572560545 /nfs/dbraw/zinc/56/05/45/572560545.db2.gz XDCVQFRHKIAWPG-RXMQYKEDSA-N -1 3 184.199 0.549 10 0 ACAEHM NCc1ccc(OCC(=O)[O-])cc1F 87542657 572560568 /nfs/dbraw/zinc/56/05/68/572560568.db2.gz YQBRCMJTPLJAPL-UHFFFAOYSA-N -1 3 199.181 0.748 10 0 ACAEHM C[C@H](c1nccn1C)N([O-])C(N)=O 74283928 572560627 /nfs/dbraw/zinc/56/06/27/572560627.db2.gz GDJSIKGGIQNWHC-RXMQYKEDSA-N -1 3 184.199 0.251 10 0 ACAEHM O=C([O-])[C@H]1CNCc2sncc21 74283795 572560705 /nfs/dbraw/zinc/56/07/05/572560705.db2.gz JVYSGQXHZNPCGK-YFKPBYRVSA-N -1 3 184.220 0.415 10 0 ACAEHM CN(C)C[C@H]1CC[C@@H](CC(=O)[O-])C1=O 238326426 572560761 /nfs/dbraw/zinc/56/07/61/572560761.db2.gz DVBNAIAXYBMJCQ-JGVFFNPUSA-N -1 3 199.250 0.618 10 0 ACAEHM C[C@H](c1ccnn1C)N([O-])C(N)=O 74283940 572560780 /nfs/dbraw/zinc/56/07/80/572560780.db2.gz VXKMPNIBYZTLJS-RXMQYKEDSA-N -1 3 184.199 0.251 10 0 ACAEHM C[C@H](c1cncn1C)N([O-])C(N)=O 74283915 572561181 /nfs/dbraw/zinc/56/11/81/572561181.db2.gz SMWCXCJBJHWQDT-RXMQYKEDSA-N -1 3 184.199 0.251 10 0 ACAEHM C[C@@H](c1nccn1C)N([O-])C(N)=O 74283925 572561313 /nfs/dbraw/zinc/56/13/13/572561313.db2.gz GDJSIKGGIQNWHC-YFKPBYRVSA-N -1 3 184.199 0.251 10 0 ACAEHM C[C@@H](c1ccnn1C)N([O-])C(N)=O 74283937 572561455 /nfs/dbraw/zinc/56/14/55/572561455.db2.gz VXKMPNIBYZTLJS-YFKPBYRVSA-N -1 3 184.199 0.251 10 0 ACAEHM Cc1c[nH]c([C@H](C)N([O-])C(N)=O)n1 74283922 572561535 /nfs/dbraw/zinc/56/15/35/572561535.db2.gz XDCVQFRHKIAWPG-YFKPBYRVSA-N -1 3 184.199 0.549 10 0 ACAEHM Cc1cc([C@H](C)N([O-])C(N)=O)n[nH]1 74283911 572561679 /nfs/dbraw/zinc/56/16/79/572561679.db2.gz AMBBKMYKKMUTBY-YFKPBYRVSA-N -1 3 184.199 0.549 10 0 ACAEHM Cc1cc([C@H](C)N([O-])C(N)=O)[nH]n1 74283911 572561683 /nfs/dbraw/zinc/56/16/83/572561683.db2.gz AMBBKMYKKMUTBY-YFKPBYRVSA-N -1 3 184.199 0.549 10 0 ACAEHM CN(C)CCc1cnc(C(=O)[O-])o1 74284100 572562922 /nfs/dbraw/zinc/56/29/22/572562922.db2.gz GKXYQTQUSCXVSM-UHFFFAOYSA-N -1 3 184.195 0.477 10 0 ACAEHM COC(=O)C[C@@H](N)C1=NCC([O-])=C1 238330861 572563864 /nfs/dbraw/zinc/56/38/64/572563864.db2.gz TYMSINGYVHPBIZ-ZCFIWIBFSA-N -1 3 184.195 0.283 10 0 ACAEHM NCc1nc2c([O-])cccc2[nH]1 45820802 572567261 /nfs/dbraw/zinc/56/72/61/572567261.db2.gz ORGWWKBOASTFHB-UHFFFAOYSA-N -1 3 163.180 0.727 10 0 ACAEHM CC(C)c1nc2c(=O)[n-]cnc2[nH]1 45821198 572567901 /nfs/dbraw/zinc/56/79/01/572567901.db2.gz CZKBGEOHCCZULP-UHFFFAOYSA-N -1 3 178.195 0.770 10 0 ACAEHM C[C@@H](N)c1nnc([N-][C@H]2CCOC2)o1 235161299 572568268 /nfs/dbraw/zinc/56/82/68/572568268.db2.gz GJLXYQGSZYCICK-RITPCOANSA-N -1 3 198.226 0.290 10 0 ACAEHM O=CC(=O)c1nc2ccc[n-]c-2n1 45820645 572568574 /nfs/dbraw/zinc/56/85/74/572568574.db2.gz CNPNBMVJCTYDDE-UHFFFAOYSA-N -1 3 175.147 0.340 10 0 ACAEHM CCOC(=O)c1cc(C)n([O-])n1 45793107 572568712 /nfs/dbraw/zinc/56/87/12/572568712.db2.gz SZGQQENTOOCGPK-UHFFFAOYSA-N -1 3 170.168 0.606 10 0 ACAEHM CNc1nc2nc(=O)[n-]cc2[nH]1 45820978 572569123 /nfs/dbraw/zinc/56/91/23/572569123.db2.gz OISKRLPZFZGWND-UHFFFAOYSA-N -1 3 165.156 0.100 10 0 ACAEHM Cc1nc(-c2ccn(C)n2)cc(=O)[n-]1 584906069 572572072 /nfs/dbraw/zinc/57/20/72/572572072.db2.gz RWYCZRSVJPCTCR-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM Cc1nc(-c2ccnn2C)cc(=O)[n-]1 584906080 572573284 /nfs/dbraw/zinc/57/32/84/572573284.db2.gz USYZZAGSTQVDKL-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM COCc1cc(=O)[n-]c(CC2CC2)n1 87580512 572577017 /nfs/dbraw/zinc/57/70/17/572577017.db2.gz APROHUSUDANOTL-UHFFFAOYSA-N -1 3 194.234 0.869 10 0 ACAEHM CC(=O)[C@H](C)N(C)C[C@@H](C)C(=O)[O-] 71739891 572581887 /nfs/dbraw/zinc/58/18/87/572581887.db2.gz JWLRKOGKHGXSQP-RQJHMYQMSA-N -1 3 187.239 0.616 10 0 ACAEHM CC(=O)CN(C[C@H](C)C(=O)[O-])C1CC1 71739517 572578020 /nfs/dbraw/zinc/57/80/20/572578020.db2.gz XMYCQFCZJNIIOV-ZETCQYMHSA-N -1 3 199.250 0.761 10 0 ACAEHM CC1CN(C[C@H]2C[C@@H](C(=O)[O-])CO2)C1 714082500 572578036 /nfs/dbraw/zinc/57/80/36/572578036.db2.gz LGKXUSOOEHCALK-RKDXNWHRSA-N -1 3 199.250 0.428 10 0 ACAEHM CC1CN(C[C@@H]2C[C@H](C(=O)[O-])CO2)C1 714082499 572578157 /nfs/dbraw/zinc/57/81/57/572578157.db2.gz LGKXUSOOEHCALK-IUCAKERBSA-N -1 3 199.250 0.428 10 0 ACAEHM CC1CN(C[C@H]2C[C@H](C(=O)[O-])CO2)C1 714082497 572579440 /nfs/dbraw/zinc/57/94/40/572579440.db2.gz LGKXUSOOEHCALK-DTWKUNHWSA-N -1 3 199.250 0.428 10 0 ACAEHM CCN(CC(C)=O)C[C@@H](C)C(=O)[O-] 71739417 572579506 /nfs/dbraw/zinc/57/95/06/572579506.db2.gz UORATWNWVWNVPO-SSDOTTSWSA-N -1 3 187.239 0.618 10 0 ACAEHM CCC(CC)(OC)[C@H](N)C(=O)[O-] 308066667 572583561 /nfs/dbraw/zinc/58/35/61/572583561.db2.gz YYTQNDILIQONSL-ZCFIWIBFSA-N -1 3 175.228 0.604 10 0 ACAEHM COC(=O)CCc1ccc([O-])cn1 114707658 572580007 /nfs/dbraw/zinc/58/00/07/572580007.db2.gz HMQJKSBHFNGRSD-UHFFFAOYSA-N -1 3 181.191 0.893 10 0 ACAEHM CC(=O)[C@@H](C)N(CCC(=O)[O-])C1CC1 71739789 572580396 /nfs/dbraw/zinc/58/03/96/572580396.db2.gz BQYPEYGDGCKAHF-SSDOTTSWSA-N -1 3 199.250 0.903 10 0 ACAEHM CC1CN(C[C@@H]2C[C@@H](C(=O)[O-])CO2)C1 714082489 572580730 /nfs/dbraw/zinc/58/07/30/572580730.db2.gz LGKXUSOOEHCALK-BDAKNGLRSA-N -1 3 199.250 0.428 10 0 ACAEHM CCN(CCC(=O)[O-])[C@@H](C)C(C)=O 71739688 572581291 /nfs/dbraw/zinc/58/12/91/572581291.db2.gz HIUQVFFHLFMNTI-ZETCQYMHSA-N -1 3 187.239 0.761 10 0 ACAEHM CCN(CCC(=O)[O-])[C@H](C)C(C)=O 71739689 572581520 /nfs/dbraw/zinc/58/15/20/572581520.db2.gz HIUQVFFHLFMNTI-SSDOTTSWSA-N -1 3 187.239 0.761 10 0 ACAEHM CC(=O)[C@H](C)N(C)C[C@H](C)C(=O)[O-] 71739890 572581825 /nfs/dbraw/zinc/58/18/25/572581825.db2.gz JWLRKOGKHGXSQP-BQBZGAKWSA-N -1 3 187.239 0.616 10 0 ACAEHM CCCN(CCC(=O)[O-])CC(C)=O 71739321 572581842 /nfs/dbraw/zinc/58/18/42/572581842.db2.gz ULDOVFGIQSVRSI-UHFFFAOYSA-N -1 3 187.239 0.762 10 0 ACAEHM CC(=O)[C@H](C)N(CCC(=O)[O-])C1CC1 71739788 572581951 /nfs/dbraw/zinc/58/19/51/572581951.db2.gz BQYPEYGDGCKAHF-ZETCQYMHSA-N -1 3 199.250 0.903 10 0 ACAEHM Cc1n[nH]cc1[C@@H](C(=O)[O-])N(C)C 74299573 572582354 /nfs/dbraw/zinc/58/23/54/572582354.db2.gz OXUZSFZGKIEIGS-ZETCQYMHSA-N -1 3 183.211 0.405 10 0 ACAEHM CC(=O)CN(C[C@@H](C)C(=O)[O-])C1CC1 71739518 572582360 /nfs/dbraw/zinc/58/23/60/572582360.db2.gz XMYCQFCZJNIIOV-SSDOTTSWSA-N -1 3 199.250 0.761 10 0 ACAEHM CCN(CC(C)=O)C[C@H](C)C(=O)[O-] 71739418 572582554 /nfs/dbraw/zinc/58/25/54/572582554.db2.gz UORATWNWVWNVPO-ZETCQYMHSA-N -1 3 187.239 0.618 10 0 ACAEHM Cc1n[nH]cc1[C@H](C(=O)[O-])N(C)C 74299575 572582738 /nfs/dbraw/zinc/58/27/38/572582738.db2.gz OXUZSFZGKIEIGS-SSDOTTSWSA-N -1 3 183.211 0.405 10 0 ACAEHM N[C@@H](C(=O)[O-])c1coc2cccnc12 214671855 572582790 /nfs/dbraw/zinc/58/27/90/572582790.db2.gz CYPRXMIDDFOBRC-SSDOTTSWSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@@H](C(=O)[O-])c1coc2ncccc12 214672230 572582983 /nfs/dbraw/zinc/58/29/83/572582983.db2.gz NRVURCFSQVTKBZ-SSDOTTSWSA-N -1 3 192.174 0.912 10 0 ACAEHM C[C@H]1Oc2occ([O-])c2C(=O)[C@@H]1N 74299914 572583040 /nfs/dbraw/zinc/58/30/40/572583040.db2.gz LSWKMIVLTXERKG-AWFVSMACSA-N -1 3 183.163 0.276 10 0 ACAEHM N[C@H](C(=O)[O-])c1coc2ccncc12 214671928 572584015 /nfs/dbraw/zinc/58/40/15/572584015.db2.gz NJTCFDXYBXOICM-QMMMGPOBSA-N -1 3 192.174 0.912 10 0 ACAEHM C[C@@H]1Oc2occ([O-])c2C(=O)[C@H]1N 74299913 572584219 /nfs/dbraw/zinc/58/42/19/572584219.db2.gz LSWKMIVLTXERKG-DZSWIPIPSA-N -1 3 183.163 0.276 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2conc2c1 214672611 572584225 /nfs/dbraw/zinc/58/42/25/572584225.db2.gz HVIYZQLRALSILH-MRVPVSSYSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@H](C(=O)[O-])c1coc2cccnc12 214671804 572584449 /nfs/dbraw/zinc/58/44/49/572584449.db2.gz CYPRXMIDDFOBRC-ZETCQYMHSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2conc2c1 214672558 572584848 /nfs/dbraw/zinc/58/48/48/572584848.db2.gz HVIYZQLRALSILH-QMMMGPOBSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@H](C(=O)[O-])c1coc2ncccc12 214672183 572584895 /nfs/dbraw/zinc/58/48/95/572584895.db2.gz NRVURCFSQVTKBZ-ZETCQYMHSA-N -1 3 192.174 0.912 10 0 ACAEHM CNc1sc2cn(C)cc2c1[O-] 74300503 572585192 /nfs/dbraw/zinc/58/51/92/572585192.db2.gz JPQDFMCVCVZHJA-MRVPVSSYSA-N -1 3 182.248 0.859 10 0 ACAEHM NCc1noc2c(C(=O)[O-])cccc12 214674088 572585282 /nfs/dbraw/zinc/58/52/82/572585282.db2.gz RNBBPKQVIVFDIV-UHFFFAOYSA-N -1 3 192.174 0.985 10 0 ACAEHM C[C@H](c1cccn1C)N([O-])C(N)=O 74299641 572585354 /nfs/dbraw/zinc/58/53/54/572585354.db2.gz JIYPARWHDMAVHY-ZCFIWIBFSA-N -1 3 183.211 0.856 10 0 ACAEHM NCc1noc2cccc(C(=O)[O-])c12 214674237 572585975 /nfs/dbraw/zinc/58/59/75/572585975.db2.gz WZEOGYXEXLABSP-UHFFFAOYSA-N -1 3 192.174 0.985 10 0 ACAEHM C[C@@H]1Oc2occ([O-])c2C(=O)[C@@H]1N 74299916 572586115 /nfs/dbraw/zinc/58/61/15/572586115.db2.gz LSWKMIVLTXERKG-BBIVZNJYSA-N -1 3 183.163 0.276 10 0 ACAEHM N[C@@H](C(=O)[O-])c1coc2ccncc12 214671984 572586194 /nfs/dbraw/zinc/58/61/94/572586194.db2.gz NJTCFDXYBXOICM-MRVPVSSYSA-N -1 3 192.174 0.912 10 0 ACAEHM C[C@@H](c1cccn1C)N([O-])C(N)=O 74299639 572586278 /nfs/dbraw/zinc/58/62/78/572586278.db2.gz JIYPARWHDMAVHY-LURJTMIESA-N -1 3 183.211 0.856 10 0 ACAEHM N[C@H](C(=O)[O-])c1coc2cnccc12 214672058 572586429 /nfs/dbraw/zinc/58/64/29/572586429.db2.gz WUVNRHACVNNNAV-QMMMGPOBSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@@H](C(=O)[O-])c1coc2cnccc12 214672109 572587158 /nfs/dbraw/zinc/58/71/58/572587158.db2.gz WUVNRHACVNNNAV-MRVPVSSYSA-N -1 3 192.174 0.912 10 0 ACAEHM NCc1noc2cc(C(=O)[O-])ccc12 214674162 572587262 /nfs/dbraw/zinc/58/72/62/572587262.db2.gz MTCOWAODVOHSEP-UHFFFAOYSA-N -1 3 192.174 0.985 10 0 ACAEHM CCC[C@@H](N)c1cc(=O)[n-]c(N)n1 74300614 572588565 /nfs/dbraw/zinc/58/85/65/572588565.db2.gz SVMITCVBPXWKFF-RXMQYKEDSA-N -1 3 182.227 0.152 10 0 ACAEHM CCC[C@H](N)c1cc(=O)[n-]c(N)n1 74300613 572589272 /nfs/dbraw/zinc/58/92/72/572589272.db2.gz SVMITCVBPXWKFF-YFKPBYRVSA-N -1 3 182.227 0.152 10 0 ACAEHM CN[C@](C)(C(=O)[O-])c1nccnc1C 234494431 572590432 /nfs/dbraw/zinc/59/04/32/572590432.db2.gz GMWLWTYSBDRFED-VIFPVBQESA-N -1 3 195.222 0.304 10 0 ACAEHM C=CCN1CC([C@H](C)C(=O)[O-])C1 124428222 572590518 /nfs/dbraw/zinc/59/05/18/572590518.db2.gz XFJMIYSFYQFHLL-ZETCQYMHSA-N -1 3 169.224 0.825 10 0 ACAEHM C=CCN1CC([C@@H](C)C(=O)[O-])C1 124428466 572593014 /nfs/dbraw/zinc/59/30/14/572593014.db2.gz XFJMIYSFYQFHLL-SSDOTTSWSA-N -1 3 169.224 0.825 10 0 ACAEHM CC(C)CNC1(C(=O)[O-])COC1 87597764 572590861 /nfs/dbraw/zinc/59/08/61/572590861.db2.gz NOARJXBRTFTNNH-UHFFFAOYSA-N -1 3 173.212 0.086 10 0 ACAEHM CCCCCC(=O)C[C@H](N)C(=O)[O-] 114806606 572591020 /nfs/dbraw/zinc/59/10/20/572591020.db2.gz LSWPEQUBPCYRNZ-QMMMGPOBSA-N -1 3 187.239 0.938 10 0 ACAEHM CN[C@](C)(C(=O)[O-])c1cncc(F)c1 234494408 572591366 /nfs/dbraw/zinc/59/13/66/572591366.db2.gz UMHCHJSDGLCVHN-VIFPVBQESA-N -1 3 198.197 0.740 10 0 ACAEHM O=C([O-])/C=C\CNCCF 307835942 572591991 /nfs/dbraw/zinc/59/19/91/572591991.db2.gz OZCJAQJZRSMBHU-UPHRSURJSA-N -1 3 147.149 0.186 10 0 ACAEHM O=C(CC[C@H]1CCCO1)c1cnn[n-]1 87598719 572592034 /nfs/dbraw/zinc/59/20/34/572592034.db2.gz JUAJJRFBGSXDPT-SSDOTTSWSA-N -1 3 195.222 0.947 10 0 ACAEHM O=C(CC[C@H]1CCCO1)c1c[n-]nn1 87598719 572592037 /nfs/dbraw/zinc/59/20/37/572592037.db2.gz JUAJJRFBGSXDPT-SSDOTTSWSA-N -1 3 195.222 0.947 10 0 ACAEHM O=C(CC[C@H]1CCCO1)c1cn[n-]n1 87598719 572592040 /nfs/dbraw/zinc/59/20/40/572592040.db2.gz JUAJJRFBGSXDPT-SSDOTTSWSA-N -1 3 195.222 0.947 10 0 ACAEHM CCCOCC(=O)c1cnn[n-]1 87598473 572592095 /nfs/dbraw/zinc/59/20/95/572592095.db2.gz PQEYRMYODMQNQP-UHFFFAOYSA-N -1 3 169.184 0.414 10 0 ACAEHM CCCOCC(=O)c1c[n-]nn1 87598473 572592097 /nfs/dbraw/zinc/59/20/97/572592097.db2.gz PQEYRMYODMQNQP-UHFFFAOYSA-N -1 3 169.184 0.414 10 0 ACAEHM CCCOCC(=O)c1cn[n-]n1 87598473 572592100 /nfs/dbraw/zinc/59/21/00/572592100.db2.gz PQEYRMYODMQNQP-UHFFFAOYSA-N -1 3 169.184 0.414 10 0 ACAEHM CC[C@H](C)NC1(C(=O)[O-])COC1 87597809 572593555 /nfs/dbraw/zinc/59/35/55/572593555.db2.gz WJEHDFBOIUFDII-LURJTMIESA-N -1 3 173.212 0.228 10 0 ACAEHM CC[C@@H](C)NC1(C(=O)[O-])COC1 87597808 572593972 /nfs/dbraw/zinc/59/39/72/572593972.db2.gz WJEHDFBOIUFDII-ZCFIWIBFSA-N -1 3 173.212 0.228 10 0 ACAEHM O=C(CC[C@@H]1CCCO1)c1cnn[n-]1 87598717 572594398 /nfs/dbraw/zinc/59/43/98/572594398.db2.gz JUAJJRFBGSXDPT-ZETCQYMHSA-N -1 3 195.222 0.947 10 0 ACAEHM O=C(CC[C@@H]1CCCO1)c1c[n-]nn1 87598717 572594402 /nfs/dbraw/zinc/59/44/02/572594402.db2.gz JUAJJRFBGSXDPT-ZETCQYMHSA-N -1 3 195.222 0.947 10 0 ACAEHM O=C(CC[C@@H]1CCCO1)c1cn[n-]n1 87598717 572594406 /nfs/dbraw/zinc/59/44/06/572594406.db2.gz JUAJJRFBGSXDPT-ZETCQYMHSA-N -1 3 195.222 0.947 10 0 ACAEHM COCCC(C)(C)C(=O)[N-]OC 308070469 572595327 /nfs/dbraw/zinc/59/53/27/572595327.db2.gz ASMWUXPKCMASJD-UHFFFAOYSA-N -1 3 175.228 0.727 10 0 ACAEHM CC(C)OCC(=O)c1cnn[n-]1 87598730 572595438 /nfs/dbraw/zinc/59/54/38/572595438.db2.gz UUDXHYONHMXWAJ-UHFFFAOYSA-N -1 3 169.184 0.412 10 0 ACAEHM CC(C)OCC(=O)c1c[n-]nn1 87598730 572595442 /nfs/dbraw/zinc/59/54/42/572595442.db2.gz UUDXHYONHMXWAJ-UHFFFAOYSA-N -1 3 169.184 0.412 10 0 ACAEHM CC(C)OCC(=O)c1cn[n-]n1 87598730 572595445 /nfs/dbraw/zinc/59/54/45/572595445.db2.gz UUDXHYONHMXWAJ-UHFFFAOYSA-N -1 3 169.184 0.412 10 0 ACAEHM C[C@H](c1ccccn1)N([O-])C(N)=O 74302631 572596164 /nfs/dbraw/zinc/59/61/64/572596164.db2.gz JNXIGLMFEQCMDP-ZCFIWIBFSA-N -1 3 181.195 0.913 10 0 ACAEHM C[C@H](c1ccncc1)N([O-])C(N)=O 74302623 572596752 /nfs/dbraw/zinc/59/67/52/572596752.db2.gz GQZCHWVXOIWQSA-ZCFIWIBFSA-N -1 3 181.195 0.913 10 0 ACAEHM C[C@@H](c1cccnc1)N([O-])C(N)=O 74302625 572596787 /nfs/dbraw/zinc/59/67/87/572596787.db2.gz JZGMLHMIINCMSD-LURJTMIESA-N -1 3 181.195 0.913 10 0 ACAEHM NC1NC(C(=O)[O-])=C(C2CC2)S1 527043722 572596825 /nfs/dbraw/zinc/59/68/25/572596825.db2.gz NAGUJCWGDBBWLH-UHFFFAOYSA-N -1 3 185.228 0.435 10 0 ACAEHM Cc1ncc(-c2o[n-]c(=O)c2N)o1 74302853 572596852 /nfs/dbraw/zinc/59/68/52/572596852.db2.gz AWAJCBLPPVOXLE-UHFFFAOYSA-N -1 3 181.151 0.926 10 0 ACAEHM CC(C)C1=C(C(=O)[O-])NC(N)S1 527043725 572597109 /nfs/dbraw/zinc/59/71/09/572597109.db2.gz XGRONVBXYWKFGX-UHFFFAOYSA-N -1 3 187.244 0.681 10 0 ACAEHM Cc1cc(-c2o[n-]c(=O)c2N)on1 74302855 572597794 /nfs/dbraw/zinc/59/77/94/572597794.db2.gz BJBOKQNLKHPTGP-UHFFFAOYSA-N -1 3 181.151 0.926 10 0 ACAEHM C[C@@H](c1ccncc1)N([O-])C(N)=O 74302622 572597994 /nfs/dbraw/zinc/59/79/94/572597994.db2.gz GQZCHWVXOIWQSA-LURJTMIESA-N -1 3 181.195 0.913 10 0 ACAEHM CC1=C(C(=O)[O-])NC(N)S1 527043724 572598384 /nfs/dbraw/zinc/59/83/84/572598384.db2.gz OWJWRHOQDSRPPV-UHFFFAOYSA-N -1 3 159.190 0.045 10 0 ACAEHM CC[C@@H](C)CNC(=O)c1c[n-]nn1 87602186 572598459 /nfs/dbraw/zinc/59/84/59/572598459.db2.gz HYFNUNMVDYWMJA-ZCFIWIBFSA-N -1 3 182.227 0.581 10 0 ACAEHM CC[C@@H](C)CNC(=O)c1cnn[n-]1 87602186 572598463 /nfs/dbraw/zinc/59/84/63/572598463.db2.gz HYFNUNMVDYWMJA-ZCFIWIBFSA-N -1 3 182.227 0.581 10 0 ACAEHM CC[C@@H](C)CNC(=O)c1cn[n-]n1 87602186 572598466 /nfs/dbraw/zinc/59/84/66/572598466.db2.gz HYFNUNMVDYWMJA-ZCFIWIBFSA-N -1 3 182.227 0.581 10 0 ACAEHM Cc1cc(-c2o[n-]c(=O)c2N)no1 74302860 572598476 /nfs/dbraw/zinc/59/84/76/572598476.db2.gz MDQHPAOUKYGJEQ-UHFFFAOYSA-N -1 3 181.151 0.926 10 0 ACAEHM Cc1ncoc1-c1o[n-]c(=O)c1N 74302851 572598595 /nfs/dbraw/zinc/59/85/95/572598595.db2.gz HBJYSEOWAWYIFL-UHFFFAOYSA-N -1 3 181.151 0.926 10 0 ACAEHM CC[C@H](C)CNC(=O)c1c[n-]nn1 87602187 572598786 /nfs/dbraw/zinc/59/87/86/572598786.db2.gz HYFNUNMVDYWMJA-LURJTMIESA-N -1 3 182.227 0.581 10 0 ACAEHM CC[C@H](C)CNC(=O)c1cnn[n-]1 87602187 572598787 /nfs/dbraw/zinc/59/87/87/572598787.db2.gz HYFNUNMVDYWMJA-LURJTMIESA-N -1 3 182.227 0.581 10 0 ACAEHM CC[C@H](C)CNC(=O)c1cn[n-]n1 87602187 572598788 /nfs/dbraw/zinc/59/87/88/572598788.db2.gz HYFNUNMVDYWMJA-LURJTMIESA-N -1 3 182.227 0.581 10 0 ACAEHM Cn1cc(CNC/C=C/C(=O)[O-])cn1 236071658 572598866 /nfs/dbraw/zinc/59/88/66/572598866.db2.gz RIAZXRZTYSYRPJ-NSCUHMNNSA-N -1 3 195.222 0.151 10 0 ACAEHM C=COCCCNC(=O)c1c[n-]nn1 87602168 572599020 /nfs/dbraw/zinc/59/90/20/572599020.db2.gz WYDFQSRYTHEBFC-UHFFFAOYSA-N -1 3 196.210 0.085 10 0 ACAEHM C=COCCCNC(=O)c1cnn[n-]1 87602168 572599023 /nfs/dbraw/zinc/59/90/23/572599023.db2.gz WYDFQSRYTHEBFC-UHFFFAOYSA-N -1 3 196.210 0.085 10 0 ACAEHM C=COCCCNC(=O)c1cn[n-]n1 87602168 572599026 /nfs/dbraw/zinc/59/90/26/572599026.db2.gz WYDFQSRYTHEBFC-UHFFFAOYSA-N -1 3 196.210 0.085 10 0 ACAEHM CC(=O)[C@@H](C)c1cc(=O)[n-]c(N)n1 74302586 572599119 /nfs/dbraw/zinc/59/91/19/572599119.db2.gz FCDVEMJEFYMDDL-SCSAIBSYSA-N -1 3 181.195 0.045 10 0 ACAEHM C[C@@H](c1ccccn1)N([O-])C(N)=O 74302629 572599165 /nfs/dbraw/zinc/59/91/65/572599165.db2.gz JNXIGLMFEQCMDP-LURJTMIESA-N -1 3 181.195 0.913 10 0 ACAEHM Cc1conc1-c1o[n-]c(=O)c1N 74302857 572599355 /nfs/dbraw/zinc/59/93/55/572599355.db2.gz VFUCYOWNVUNIMT-UHFFFAOYSA-N -1 3 181.151 0.926 10 0 ACAEHM C[C@H](c1cccnc1)N([O-])C(N)=O 74302627 572599689 /nfs/dbraw/zinc/59/96/89/572599689.db2.gz JZGMLHMIINCMSD-ZCFIWIBFSA-N -1 3 181.195 0.913 10 0 ACAEHM O=Cc1[n-]c(=S)nc2c1NCC2 74302401 572599757 /nfs/dbraw/zinc/59/97/57/572599757.db2.gz NDLKXBYDFBTCQC-UHFFFAOYSA-N -1 3 181.220 0.920 10 0 ACAEHM CC(=O)[C@H](C)c1cc(=O)[n-]c(N)n1 74302588 572599785 /nfs/dbraw/zinc/59/97/85/572599785.db2.gz FCDVEMJEFYMDDL-BYPYZUCNSA-N -1 3 181.195 0.045 10 0 ACAEHM Cn1cc(-c2o[n-]c(=O)c2N)cn1 74304181 572601618 /nfs/dbraw/zinc/60/16/18/572601618.db2.gz DPCNDARTNBWZDP-UHFFFAOYSA-N -1 3 180.167 0.363 10 0 ACAEHM CCOC(=O)[C@@H]1[N-]C(=S)O[C@H]1C 196512806 572601791 /nfs/dbraw/zinc/60/17/91/572601791.db2.gz HLWALZDGKRHSJB-CRCLSJGQSA-N -1 3 189.236 0.211 10 0 ACAEHM CCOC(=O)[C@H]1[N-]C(=S)O[C@@H]1C 196512819 572602932 /nfs/dbraw/zinc/60/29/32/572602932.db2.gz HLWALZDGKRHSJB-UHNVWZDZSA-N -1 3 189.236 0.211 10 0 ACAEHM Nc1cc(F)cc2occ([O-])c12 714106446 572603217 /nfs/dbraw/zinc/60/32/17/572603217.db2.gz OGMIPGFYMVCGSH-UHFFFAOYSA-N -1 3 167.139 0.983 10 0 ACAEHM CCC[C@@](N)(CC(=O)OC)C(=O)[O-] 714105024 572604083 /nfs/dbraw/zinc/60/40/83/572604083.db2.gz DTLDXPYQZRSNDL-MRVPVSSYSA-N -1 3 189.211 0.132 10 0 ACAEHM Cn1ccc2c1CNC[C@@H]2C(=O)[O-] 74303985 572604145 /nfs/dbraw/zinc/60/41/45/572604145.db2.gz ZYUQCRUWEOOFBZ-ZETCQYMHSA-N -1 3 180.207 0.297 10 0 ACAEHM CCOC(=O)[C@@H]1[N-]C(=S)O[C@@H]1C 196512830 572604448 /nfs/dbraw/zinc/60/44/48/572604448.db2.gz HLWALZDGKRHSJB-RFZPGFLSSA-N -1 3 189.236 0.211 10 0 ACAEHM Cn1ccc2c1CNC[C@H]2C(=O)[O-] 74303986 572604473 /nfs/dbraw/zinc/60/44/73/572604473.db2.gz ZYUQCRUWEOOFBZ-SSDOTTSWSA-N -1 3 180.207 0.297 10 0 ACAEHM Nc1ccc(O)c2c([O-])coc12 714105000 572605171 /nfs/dbraw/zinc/60/51/71/572605171.db2.gz DQYMCTZNFINKHZ-UHFFFAOYSA-N -1 3 165.148 0.550 10 0 ACAEHM CCOC(=O)[C@H]1[N-]C(=S)O[C@H]1C 196512797 572605634 /nfs/dbraw/zinc/60/56/34/572605634.db2.gz HLWALZDGKRHSJB-WHFBIAKZSA-N -1 3 189.236 0.211 10 0 ACAEHM CCC[C@](N)(CC(=O)OC)C(=O)[O-] 714105026 572605964 /nfs/dbraw/zinc/60/59/64/572605964.db2.gz DTLDXPYQZRSNDL-QMMMGPOBSA-N -1 3 189.211 0.132 10 0 ACAEHM N[C@H](CO)c1ccccc1CC(=O)[O-] 72197737 572610297 /nfs/dbraw/zinc/61/02/97/572610297.db2.gz SXFFWPHJCYHIPX-SECBINFHSA-N -1 3 195.218 0.306 10 0 ACAEHM N[C@@H](CO)c1ccc(CC(=O)[O-])cc1 72197740 572610307 /nfs/dbraw/zinc/61/03/07/572610307.db2.gz USVPDOSXEDUBJN-VIFPVBQESA-N -1 3 195.218 0.306 10 0 ACAEHM CC(C)[C@@H](C(=O)[O-])n1cc(CN)nn1 72155743 572608750 /nfs/dbraw/zinc/60/87/50/572608750.db2.gz RZMPDIMDHZNOFI-ZETCQYMHSA-N -1 3 198.226 0.019 10 0 ACAEHM Nc1cnc(=O)[n-]c1C(F)(F)F 74305662 572609299 /nfs/dbraw/zinc/60/92/99/572609299.db2.gz KMWFJKKSXBPLTD-UHFFFAOYSA-N -1 3 179.101 0.783 10 0 ACAEHM Cc1ccc(C(=O)[O-])cc1[C@@H](N)CO 72197734 572609331 /nfs/dbraw/zinc/60/93/31/572609331.db2.gz ZZVUKUAZEMMDKP-VIFPVBQESA-N -1 3 195.218 0.685 10 0 ACAEHM CN[C@H](CO)c1cc(C(=O)[O-])ccn1 238358985 572609796 /nfs/dbraw/zinc/60/97/96/572609796.db2.gz PMDUTJYSPSRCJW-MRVPVSSYSA-N -1 3 196.206 0.033 10 0 ACAEHM Cc1ccc([C@H](N)CO)cc1C(=O)[O-] 72197749 572610249 /nfs/dbraw/zinc/61/02/49/572610249.db2.gz JXOCSALCYMBCNH-SECBINFHSA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1cc([C@H](N)CO)ccc1C(=O)[O-] 72197735 572610357 /nfs/dbraw/zinc/61/03/57/572610357.db2.gz YMIXJCICGJIRGH-SECBINFHSA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1ccc([C@@H](N)CO)c(C(=O)[O-])c1 72197732 572610446 /nfs/dbraw/zinc/61/04/46/572610446.db2.gz NDUSLAOETILYNC-VIFPVBQESA-N -1 3 195.218 0.685 10 0 ACAEHM N[C@H](CO)c1cccc(CC(=O)[O-])c1 72197747 572611031 /nfs/dbraw/zinc/61/10/31/572611031.db2.gz ZCDBPQVFJOASEZ-SECBINFHSA-N -1 3 195.218 0.306 10 0 ACAEHM Cc1cc(C(=O)[O-])ccc1[C@@H](N)CO 72197746 572610629 /nfs/dbraw/zinc/61/06/29/572610629.db2.gz LGHAXKNGXMZABE-VIFPVBQESA-N -1 3 195.218 0.685 10 0 ACAEHM Cn1nccc1CNC/C=C/C(=O)[O-] 236085101 572610733 /nfs/dbraw/zinc/61/07/33/572610733.db2.gz VBPBSOWXZVBJKA-NSCUHMNNSA-N -1 3 195.222 0.151 10 0 ACAEHM Cc1ccc([C@H](N)CO)c(C(=O)[O-])c1 72197731 572610835 /nfs/dbraw/zinc/61/08/35/572610835.db2.gz NDUSLAOETILYNC-SECBINFHSA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1cc([C@@H](N)CO)ccc1C(=O)[O-] 72197736 572611011 /nfs/dbraw/zinc/61/10/11/572611011.db2.gz YMIXJCICGJIRGH-VIFPVBQESA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1cccc(C(=O)[O-])c1[C@@H](N)CO 72197742 572611163 /nfs/dbraw/zinc/61/11/63/572611163.db2.gz KRHOIJUSXVDWRZ-QMMMGPOBSA-N -1 3 195.218 0.685 10 0 ACAEHM N[C@H](CO)c1ccc(CC(=O)[O-])cc1 72197739 572611449 /nfs/dbraw/zinc/61/14/49/572611449.db2.gz USVPDOSXEDUBJN-SECBINFHSA-N -1 3 195.218 0.306 10 0 ACAEHM N[C@@H](CO)c1cccc(CC(=O)[O-])c1 72197748 572611543 /nfs/dbraw/zinc/61/15/43/572611543.db2.gz ZCDBPQVFJOASEZ-VIFPVBQESA-N -1 3 195.218 0.306 10 0 ACAEHM Cc1ccc(C(=O)[O-])cc1[C@H](N)CO 72197733 572611741 /nfs/dbraw/zinc/61/17/41/572611741.db2.gz ZZVUKUAZEMMDKP-SECBINFHSA-N -1 3 195.218 0.685 10 0 ACAEHM N[C@@H](CO)c1ccccc1CC(=O)[O-] 72197738 572612023 /nfs/dbraw/zinc/61/20/23/572612023.db2.gz SXFFWPHJCYHIPX-VIFPVBQESA-N -1 3 195.218 0.306 10 0 ACAEHM Cc1c(C(=O)[O-])cccc1[C@H](N)CO 72197743 572612087 /nfs/dbraw/zinc/61/20/87/572612087.db2.gz ZGZLQKIMPGEZGX-SECBINFHSA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1ccc([C@@H](N)CO)cc1C(=O)[O-] 72197750 572612493 /nfs/dbraw/zinc/61/24/93/572612493.db2.gz JXOCSALCYMBCNH-VIFPVBQESA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1c(C(=O)[O-])cccc1[C@@H](N)CO 72197744 572612597 /nfs/dbraw/zinc/61/25/97/572612597.db2.gz ZGZLQKIMPGEZGX-VIFPVBQESA-N -1 3 195.218 0.685 10 0 ACAEHM Nc1ccc2c([O-])coc2c1O 714112036 572613418 /nfs/dbraw/zinc/61/34/18/572613418.db2.gz IPHYTFSSYFRHSQ-UHFFFAOYSA-N -1 3 165.148 0.550 10 0 ACAEHM Nc1cc2oc(C=O)nc2cc1[O-] 74306704 572614179 /nfs/dbraw/zinc/61/41/79/572614179.db2.gz CEGCBXGDJITLLT-UHFFFAOYSA-N -1 3 178.147 0.928 10 0 ACAEHM O=c1cc(-c2ccncn2)nc[n-]1 115301254 572614963 /nfs/dbraw/zinc/61/49/63/572614963.db2.gz ZIPAVCNJGNCTNM-UHFFFAOYSA-N -1 3 174.163 0.227 10 0 ACAEHM COc1c(N)ccc2c([O-])coc12 714112131 572617479 /nfs/dbraw/zinc/61/74/79/572617479.db2.gz QGAIIDRSOTXWPV-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM CC(C)(C)OC(=O)c1ncn[n-]1 115378726 572615844 /nfs/dbraw/zinc/61/58/44/572615844.db2.gz LSYIXLLQSZICMS-UHFFFAOYSA-N -1 3 169.184 0.760 10 0 ACAEHM CC(C)(C)OC(=O)c1nnc[n-]1 115378726 572615846 /nfs/dbraw/zinc/61/58/46/572615846.db2.gz LSYIXLLQSZICMS-UHFFFAOYSA-N -1 3 169.184 0.760 10 0 ACAEHM CC(C)(C)OC(=O)c1nc[n-]n1 115378726 572615850 /nfs/dbraw/zinc/61/58/50/572615850.db2.gz LSYIXLLQSZICMS-UHFFFAOYSA-N -1 3 169.184 0.760 10 0 ACAEHM CN[C@@H](CO)c1cc(C(=O)[O-])ccn1 238358121 572615882 /nfs/dbraw/zinc/61/58/82/572615882.db2.gz PMDUTJYSPSRCJW-QMMMGPOBSA-N -1 3 196.206 0.033 10 0 ACAEHM Nc1ccc2c([O-])coc2c1N 714111996 572615945 /nfs/dbraw/zinc/61/59/45/572615945.db2.gz ATAJLWSBPHHGIF-UHFFFAOYSA-N -1 3 164.164 0.426 10 0 ACAEHM N[C@@H](C(=O)[O-])C1(c2ncco2)CC1 74301109 572615948 /nfs/dbraw/zinc/61/59/48/572615948.db2.gz UBRCAFXSDCNGPA-YFKPBYRVSA-N -1 3 182.179 0.118 10 0 ACAEHM NC(=O)c1ccc2occ([O-])c2c1 714112067 572616085 /nfs/dbraw/zinc/61/60/85/572616085.db2.gz LMFSKULUXHGBFE-UHFFFAOYSA-N -1 3 177.159 0.361 10 0 ACAEHM N[C@H](C(=O)[O-])C1(c2ncco2)CC1 74301108 572617526 /nfs/dbraw/zinc/61/75/26/572617526.db2.gz UBRCAFXSDCNGPA-RXMQYKEDSA-N -1 3 182.179 0.118 10 0 ACAEHM O=Cc1[n-]c(=O)nc2c1CSC2 74301037 572617680 /nfs/dbraw/zinc/61/76/80/572617680.db2.gz UCKQBCIMKFJIJH-UHFFFAOYSA-N -1 3 182.204 0.742 10 0 ACAEHM Cc1noc2c1[C@@H](C(=O)[O-])NCC2 74301135 572618413 /nfs/dbraw/zinc/61/84/13/572618413.db2.gz CFSDEOBXZDYCOR-ZETCQYMHSA-N -1 3 182.179 0.254 10 0 ACAEHM O=Cc1[n-]c(=O)nc2c1SCC2 74301033 572618588 /nfs/dbraw/zinc/61/85/88/572618588.db2.gz ALAVWQYEKDNBKY-UHFFFAOYSA-N -1 3 182.204 0.231 10 0 ACAEHM COc1ccc2c([O-])coc2c1N 714112986 572619025 /nfs/dbraw/zinc/61/90/25/572619025.db2.gz CQGFFAPRAPEADO-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM Cc1noc2c1[C@H](C(=O)[O-])NCC2 74301137 572618777 /nfs/dbraw/zinc/61/87/77/572618777.db2.gz CFSDEOBXZDYCOR-SSDOTTSWSA-N -1 3 182.179 0.254 10 0 ACAEHM COC(=O)C[C@H](N)C1=NCC([O-])=C1 238360415 572618861 /nfs/dbraw/zinc/61/88/61/572618861.db2.gz TYMSINGYVHPBIZ-LURJTMIESA-N -1 3 184.195 0.283 10 0 ACAEHM COC(=O)CCc1cnc(C)[n-]c1=O 238359906 572619033 /nfs/dbraw/zinc/61/90/33/572619033.db2.gz WLIUNGPZAPCRGO-UHFFFAOYSA-N -1 3 196.206 0.184 10 0 ACAEHM Nc1ccc2c([O-])coc2c1F 714112275 572619284 /nfs/dbraw/zinc/61/92/84/572619284.db2.gz SSNZXHQUSVJBIH-UHFFFAOYSA-N -1 3 167.139 0.983 10 0 ACAEHM CO[C@@H]1CCCC[C@@]12NC(=O)[N-]C2=O 234770675 572619966 /nfs/dbraw/zinc/61/99/66/572619966.db2.gz ITMHPXDYPXBXRD-HZGVNTEJSA-N -1 3 198.222 0.154 10 0 ACAEHM C[C@H](O)CCN(C)C/C=C\C(=O)[O-] 308079621 572620519 /nfs/dbraw/zinc/62/05/19/572620519.db2.gz FTKRDDSDBACWPX-VEMNSZJBSA-N -1 3 187.239 0.330 10 0 ACAEHM NC1(c2nc(=O)o[n-]2)CCC1 83268636 572620551 /nfs/dbraw/zinc/62/05/51/572620551.db2.gz DAOBKPPAKGCOFS-UHFFFAOYSA-N -1 3 155.157 0.113 10 0 ACAEHM C[C@@H](O)CCN(C)C/C=C\C(=O)[O-] 308079620 572620826 /nfs/dbraw/zinc/62/08/26/572620826.db2.gz FTKRDDSDBACWPX-TUUFMJSCSA-N -1 3 187.239 0.330 10 0 ACAEHM Nc1c(O)ccc2c([O-])coc12 714113209 572621030 /nfs/dbraw/zinc/62/10/30/572621030.db2.gz VKABBFHSXPRTNU-UHFFFAOYSA-N -1 3 165.148 0.550 10 0 ACAEHM NC(=O)c1ccc2c([O-])coc2c1 714113200 572622563 /nfs/dbraw/zinc/62/25/63/572622563.db2.gz UESYVAJJJXIVPA-UHFFFAOYSA-N -1 3 177.159 0.361 10 0 ACAEHM C[C@H](N([O-])C(N)=O)C(F)(F)F 74310219 572622714 /nfs/dbraw/zinc/62/27/14/572622714.db2.gz YVDGAWNMHPKROS-REOHCLBHSA-N -1 3 172.106 0.707 10 0 ACAEHM O=C(CCC(F)F)[N-]OCCO 308078104 572623261 /nfs/dbraw/zinc/62/32/61/572623261.db2.gz GYRHJIHMLUIHIQ-UHFFFAOYSA-N -1 3 183.154 0.072 10 0 ACAEHM N[C@H](CC(=O)c1ccco1)C(=O)[O-] 15248513 572623324 /nfs/dbraw/zinc/62/33/24/572623324.db2.gz KJZYUHUJOOMESO-RXMQYKEDSA-N -1 3 183.163 0.264 10 0 ACAEHM CCO[N-]C(=O)CCCC(C)=O 308077395 572624331 /nfs/dbraw/zinc/62/43/31/572624331.db2.gz DKOFJDLQPZGWNC-UHFFFAOYSA-N -1 3 173.212 0.813 10 0 ACAEHM Cc1nc(CN)c(C(=O)[O-])s1 74310137 572624805 /nfs/dbraw/zinc/62/48/05/572624805.db2.gz NDMGDGSFVJNBSV-UHFFFAOYSA-N -1 3 172.209 0.608 10 0 ACAEHM CN[C@@H](CO)c1ccc(C(=O)[O-])cn1 238365978 572625279 /nfs/dbraw/zinc/62/52/79/572625279.db2.gz XATMJJGVNKZZQY-QMMMGPOBSA-N -1 3 196.206 0.033 10 0 ACAEHM C[C@@H](N([O-])C(N)=O)C(F)(F)F 74310220 572625798 /nfs/dbraw/zinc/62/57/98/572625798.db2.gz YVDGAWNMHPKROS-UWTATZPHSA-N -1 3 172.106 0.707 10 0 ACAEHM C[C@@H](CCNc1nccn1C)C(=O)[O-] 87633523 572627007 /nfs/dbraw/zinc/62/70/07/572627007.db2.gz RFBCVQHBUDLDDT-ZETCQYMHSA-N -1 3 197.238 0.943 10 0 ACAEHM CN[C@@H](CO)c1ccc(C(=O)[O-])nc1 238365998 572627557 /nfs/dbraw/zinc/62/75/57/572627557.db2.gz MTRGVEYYNGNFNQ-QMMMGPOBSA-N -1 3 196.206 0.033 10 0 ACAEHM CN[C@@H](CO)c1ccccc1C(=O)[O-] 238372077 572629680 /nfs/dbraw/zinc/62/96/80/572629680.db2.gz QOCSVJWVSACBOO-VIFPVBQESA-N -1 3 195.218 0.638 10 0 ACAEHM CN[C@@H](CO)c1cccnc1C(=O)[O-] 238372431 572629811 /nfs/dbraw/zinc/62/98/11/572629811.db2.gz QEBKFNBVWYAMLH-ZETCQYMHSA-N -1 3 196.206 0.033 10 0 ACAEHM O=C1CN(Cc2ccccn2)C(=O)[N-]1 70064679 572631016 /nfs/dbraw/zinc/63/10/16/572631016.db2.gz SEEPEKMKVIVWAU-UHFFFAOYSA-N -1 3 191.190 0.133 10 0 ACAEHM O=Cc1n[n-]c(Cl)c1[N+](=O)[O-] 74308445 572631920 /nfs/dbraw/zinc/63/19/20/572631920.db2.gz IWUQCXAWEJKWFX-UHFFFAOYSA-N -1 3 175.531 0.784 10 0 ACAEHM O=Cc1[n-]nc(Cl)c1[N+](=O)[O-] 74308445 572631922 /nfs/dbraw/zinc/63/19/22/572631922.db2.gz IWUQCXAWEJKWFX-UHFFFAOYSA-N -1 3 175.531 0.784 10 0 ACAEHM CC(C)(C)CCN1CC(=O)[N-]C1=O 70064643 572632404 /nfs/dbraw/zinc/63/24/04/572632404.db2.gz KHXDPTRKYWMHDO-UHFFFAOYSA-N -1 3 184.239 0.974 10 0 ACAEHM CO[C@@H](C1CCCC1)[C@@H](N)C(=O)[O-] 238372657 572633323 /nfs/dbraw/zinc/63/33/23/572633323.db2.gz QGRNYYBYUADJLR-SFYZADRCSA-N -1 3 187.239 0.604 10 0 ACAEHM CO[C@@H](C1CCCC1)[C@H](N)C(=O)[O-] 238372679 572634758 /nfs/dbraw/zinc/63/47/58/572634758.db2.gz QGRNYYBYUADJLR-YUMQZZPRSA-N -1 3 187.239 0.604 10 0 ACAEHM Nc1cc2c(O)coc2cc1C(=O)[O-] 714115914 572635959 /nfs/dbraw/zinc/63/59/59/572635959.db2.gz BGOHIBMGDOQQGI-UHFFFAOYSA-N -1 3 193.158 0.542 10 0 ACAEHM CC(C(=O)C(=O)[O-])C(=O)C(F)(F)F 308081455 572636717 /nfs/dbraw/zinc/63/67/17/572636717.db2.gz KTDXIIYPRADXBW-REOHCLBHSA-N -1 3 198.096 0.408 10 0 ACAEHM CC(C(=O)C(=O)[O-])C(=O)C(F)(F)F 308081456 572637008 /nfs/dbraw/zinc/63/70/08/572637008.db2.gz KTDXIIYPRADXBW-UWTATZPHSA-N -1 3 198.096 0.408 10 0 ACAEHM CCOC1([C@@H](N)C(=O)[O-])CCCC1 308080371 572637362 /nfs/dbraw/zinc/63/73/62/572637362.db2.gz ICDXOUKETBULDY-ZETCQYMHSA-N -1 3 187.239 0.748 10 0 ACAEHM CCN1CCN(C)C[C@H]1CC(=O)[O-] 250364829 572638317 /nfs/dbraw/zinc/63/83/17/572638317.db2.gz UPWQZMZBZMAIQS-MRVPVSSYSA-N -1 3 186.255 0.097 10 0 ACAEHM C[C@@H]1CN(C)[C@@H](CC(=O)[O-])CN1C 251812489 572638435 /nfs/dbraw/zinc/63/84/35/572638435.db2.gz YYPVRLNSJDNSCB-SFYZADRCSA-N -1 3 186.255 0.095 10 0 ACAEHM C[C@H]1CN(C)[C@@H](CC(=O)[O-])CN1C 251812492 572639700 /nfs/dbraw/zinc/63/97/00/572639700.db2.gz YYPVRLNSJDNSCB-YUMQZZPRSA-N -1 3 186.255 0.095 10 0 ACAEHM COc1c(N)ccc2occ([O-])c12 714116330 572640351 /nfs/dbraw/zinc/64/03/51/572640351.db2.gz XEYZSNQCTDWJFF-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM CCOC1([C@H](N)C(=O)[O-])CCCC1 308080370 572640518 /nfs/dbraw/zinc/64/05/18/572640518.db2.gz ICDXOUKETBULDY-SSDOTTSWSA-N -1 3 187.239 0.748 10 0 ACAEHM CN[C@@H](CO)c1ncccc1C(=O)[O-] 238373680 572641821 /nfs/dbraw/zinc/64/18/21/572641821.db2.gz UBXLFYODYTUXAT-ZETCQYMHSA-N -1 3 196.206 0.033 10 0 ACAEHM COc1cc2c([O-])coc2cc1N 714116352 572641926 /nfs/dbraw/zinc/64/19/26/572641926.db2.gz YKNRTEWAGYEDLP-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM Nc1cc2occ([O-])c2cc1O 714116030 572642375 /nfs/dbraw/zinc/64/23/75/572642375.db2.gz JAKGAMJKLNZPEV-UHFFFAOYSA-N -1 3 165.148 0.550 10 0 ACAEHM CN[C@@H](CO)c1cncc(C(=O)[O-])c1 238373281 572642508 /nfs/dbraw/zinc/64/25/08/572642508.db2.gz BMFKWQHXJOYOND-QMMMGPOBSA-N -1 3 196.206 0.033 10 0 ACAEHM C[C@H]1CN(C)C[C@@H](CC(=O)[O-])N1C 251792022 572642560 /nfs/dbraw/zinc/64/25/60/572642560.db2.gz XDNQBFBGBFZUAP-JGVFFNPUSA-N -1 3 186.255 0.095 10 0 ACAEHM C[C@@H]1CN(C)C[C@@H](CC(=O)[O-])N1C 251792017 572642729 /nfs/dbraw/zinc/64/27/29/572642729.db2.gz XDNQBFBGBFZUAP-HTQZYQBOSA-N -1 3 186.255 0.095 10 0 ACAEHM Nc1c(F)ccc2occ([O-])c12 714116058 572643676 /nfs/dbraw/zinc/64/36/76/572643676.db2.gz LUUFAORQVPRTMN-UHFFFAOYSA-N -1 3 167.139 0.983 10 0 ACAEHM COC(=O)c1cc(OC)c(C=O)[n-]1 238374486 572644013 /nfs/dbraw/zinc/64/40/13/572644013.db2.gz BGJBEQVSDZWIDB-UHFFFAOYSA-N -1 3 183.163 0.622 10 0 ACAEHM Nc1cc(C(=O)[O-])cc2c(O)coc12 714117250 572644705 /nfs/dbraw/zinc/64/47/05/572644705.db2.gz RUHIYUQQZGMEJQ-UHFFFAOYSA-N -1 3 193.158 0.542 10 0 ACAEHM CC[C@H]1CCN1CC(=O)[N-]OC 308085054 572647547 /nfs/dbraw/zinc/64/75/47/572647547.db2.gz MZSYWLIDOAAVNI-ZETCQYMHSA-N -1 3 172.228 0.148 10 0 ACAEHM NCc1noc2ccc(C(=O)[O-])cc12 77054854 572645704 /nfs/dbraw/zinc/64/57/04/572645704.db2.gz XLJKFINLCAWGNA-UHFFFAOYSA-N -1 3 192.174 0.985 10 0 ACAEHM Nc1cc2c([O-])coc2cc1O 714117157 572646153 /nfs/dbraw/zinc/64/61/53/572646153.db2.gz PNUCCDGFJPHTRD-UHFFFAOYSA-N -1 3 165.148 0.550 10 0 ACAEHM CC[C@@H]1CCN1CC(=O)[N-]OC 308085053 572646795 /nfs/dbraw/zinc/64/67/95/572646795.db2.gz MZSYWLIDOAAVNI-SSDOTTSWSA-N -1 3 172.228 0.148 10 0 ACAEHM Nc1ccc2occ([O-])c2c1O 714117266 572646840 /nfs/dbraw/zinc/64/68/40/572646840.db2.gz TULKGIWGOBMHCQ-UHFFFAOYSA-N -1 3 165.148 0.550 10 0 ACAEHM CO[N-]C(=O)CCC[C@H](C)O 307852172 572647361 /nfs/dbraw/zinc/64/73/61/572647361.db2.gz AWLJQYQZKORDQN-LURJTMIESA-N -1 3 161.201 0.215 10 0 ACAEHM CO[N-]C(=O)CCC[C@@H](C)O 307852173 572647807 /nfs/dbraw/zinc/64/78/07/572647807.db2.gz AWLJQYQZKORDQN-ZCFIWIBFSA-N -1 3 161.201 0.215 10 0 ACAEHM O=C(OCC1CC1)c1ncn[n-]1 308085468 572647837 /nfs/dbraw/zinc/64/78/37/572647837.db2.gz NMSNYLRHIKGDGX-UHFFFAOYSA-N -1 3 167.168 0.372 10 0 ACAEHM O=C(OCC1CC1)c1nnc[n-]1 308085468 572647840 /nfs/dbraw/zinc/64/78/40/572647840.db2.gz NMSNYLRHIKGDGX-UHFFFAOYSA-N -1 3 167.168 0.372 10 0 ACAEHM O=C(OCC1CC1)c1nc[n-]n1 308085468 572647844 /nfs/dbraw/zinc/64/78/44/572647844.db2.gz NMSNYLRHIKGDGX-UHFFFAOYSA-N -1 3 167.168 0.372 10 0 ACAEHM Cc1nc([C@@H](O)C(=O)[O-])c(C)[nH]1 74330590 572650322 /nfs/dbraw/zinc/65/03/22/572650322.db2.gz CWNQXHUMROIXRJ-ZCFIWIBFSA-N -1 3 170.168 0.145 10 0 ACAEHM C[C@@H]1OCC[C@@H]1[N-]c1nnc(CN)o1 235280760 572650765 /nfs/dbraw/zinc/65/07/65/572650765.db2.gz MRYXBRLHRZXTPU-WDSKDSINSA-N -1 3 198.226 0.118 10 0 ACAEHM C[C@H](c1cn[nH]c1)N([O-])C(N)=O 74330348 572651073 /nfs/dbraw/zinc/65/10/73/572651073.db2.gz XPXFJTDKALUIAN-SCSAIBSYSA-N -1 3 170.172 0.241 10 0 ACAEHM C[C@@H](c1ncc[nH]1)N([O-])C(N)=O 74330354 572651357 /nfs/dbraw/zinc/65/13/57/572651357.db2.gz AZFGPPIGLFJPHO-BYPYZUCNSA-N -1 3 170.172 0.241 10 0 ACAEHM Cc1nc([C@H](O)C(=O)[O-])c(C)[nH]1 74330586 572651676 /nfs/dbraw/zinc/65/16/76/572651676.db2.gz CWNQXHUMROIXRJ-LURJTMIESA-N -1 3 170.168 0.145 10 0 ACAEHM Nc1ccc2occ([O-])c2c1N 714119124 572652300 /nfs/dbraw/zinc/65/23/00/572652300.db2.gz RWVGOUYBKKNOLE-UHFFFAOYSA-N -1 3 164.164 0.426 10 0 ACAEHM CNCC(=O)c1o[n-]c(=O)c1C 74330383 572653370 /nfs/dbraw/zinc/65/33/70/572653370.db2.gz ZBVVVXALABQQFA-UHFFFAOYSA-N -1 3 170.168 0.091 10 0 ACAEHM C[C@H](c1ncc[nH]1)N([O-])C(N)=O 74330360 572652646 /nfs/dbraw/zinc/65/26/46/572652646.db2.gz AZFGPPIGLFJPHO-SCSAIBSYSA-N -1 3 170.172 0.241 10 0 ACAEHM CCOCCO[N-]C(=O)CC 307856795 572653054 /nfs/dbraw/zinc/65/30/54/572653054.db2.gz CRLZIVGQBYNKIF-UHFFFAOYSA-N -1 3 161.201 0.481 10 0 ACAEHM C[C@@H](c1cn[nH]c1)N([O-])C(N)=O 74330343 572653516 /nfs/dbraw/zinc/65/35/16/572653516.db2.gz XPXFJTDKALUIAN-BYPYZUCNSA-N -1 3 170.172 0.241 10 0 ACAEHM C[C@H](c1ccc[nH]1)N([O-])C(N)=O 74332344 572654638 /nfs/dbraw/zinc/65/46/38/572654638.db2.gz KGWAZLCBZZJVAE-RXMQYKEDSA-N -1 3 169.184 0.846 10 0 ACAEHM C[C@H]1CN(C)CC[C@@]1(O)CC(=O)[O-] 251907232 572654811 /nfs/dbraw/zinc/65/48/11/572654811.db2.gz WWSIEHPZAXOFCP-IONNQARKSA-N -1 3 187.239 0.164 10 0 ACAEHM [O-]c1coc2cc(CO)c(O)cc12 714119149 572655051 /nfs/dbraw/zinc/65/50/51/572655051.db2.gz WZXRKLYEDGKPBN-UHFFFAOYSA-N -1 3 180.159 0.460 10 0 ACAEHM CNc1sc2[nH]ccc2c1[O-] 74333781 572655851 /nfs/dbraw/zinc/65/58/51/572655851.db2.gz MVXYPXOHKBEPGM-SSDOTTSWSA-N -1 3 168.221 0.849 10 0 ACAEHM CC(C)Cn1cc([O-])c(CN)n1 74331271 572657299 /nfs/dbraw/zinc/65/72/99/572657299.db2.gz XMSVOAZAMYUWNW-UHFFFAOYSA-N -1 3 169.228 0.703 10 0 ACAEHM C[C@@H]1CN(C)CC[C@@]1(O)CC(=O)[O-] 251907233 572656341 /nfs/dbraw/zinc/65/63/41/572656341.db2.gz WWSIEHPZAXOFCP-VXNVDRBHSA-N -1 3 187.239 0.164 10 0 ACAEHM C[C@@H](c1ccc[nH]1)N([O-])C(N)=O 74332338 572656681 /nfs/dbraw/zinc/65/66/81/572656681.db2.gz KGWAZLCBZZJVAE-YFKPBYRVSA-N -1 3 169.184 0.846 10 0 ACAEHM CCn1cc(C(=O)[O-])nc1N 116094951 572658068 /nfs/dbraw/zinc/65/80/68/572658068.db2.gz CKTCUIVSRAHHPQ-UHFFFAOYSA-N -1 3 155.157 0.183 10 0 ACAEHM C[C@@H]1N[C@H](C)Cc2o[n-]c(=O)c21 74334579 572659936 /nfs/dbraw/zinc/65/99/36/572659936.db2.gz HPWJSADOLLCHIO-UHNVWZDZSA-N -1 3 168.196 0.975 10 0 ACAEHM C[C@]1(O)CCCN(/C=C\C(=O)[O-])C1 308087048 572660249 /nfs/dbraw/zinc/66/02/49/572660249.db2.gz DWAOBMYNKRIXJS-RWIWAZIYSA-N -1 3 185.223 0.432 10 0 ACAEHM C[C@@]1(O)CCCN(/C=C\C(=O)[O-])C1 308087046 572660401 /nfs/dbraw/zinc/66/04/01/572660401.db2.gz DWAOBMYNKRIXJS-JVBZPZKUSA-N -1 3 185.223 0.432 10 0 ACAEHM C[C@H]1Cc2o[n-]c(=O)c2[C@H](C)N1 74334583 572661268 /nfs/dbraw/zinc/66/12/68/572661268.db2.gz HPWJSADOLLCHIO-WHFBIAKZSA-N -1 3 168.196 0.975 10 0 ACAEHM CCS(=O)(=O)[N-]c1cnn(C)c1 70226629 572665679 /nfs/dbraw/zinc/66/56/79/572665679.db2.gz WZAOUFOLVJXXSR-UHFFFAOYSA-N -1 3 189.240 0.182 10 0 ACAEHM O=C([O-])[C@H]1CNCc2[nH]ccc21 74338289 572667018 /nfs/dbraw/zinc/66/70/18/572667018.db2.gz JMHRYHDJXXVUBK-LURJTMIESA-N -1 3 166.180 0.286 10 0 ACAEHM O=C([O-])[C@@H]1CNCc2[nH]ccc21 74338286 572667173 /nfs/dbraw/zinc/66/71/73/572667173.db2.gz JMHRYHDJXXVUBK-ZCFIWIBFSA-N -1 3 166.180 0.286 10 0 ACAEHM C[C@H]1OCc2c1c(=O)nc1nc[n-]n21 405891118 572672434 /nfs/dbraw/zinc/67/24/34/572672434.db2.gz XVAQFXJLHCCQFH-SCSAIBSYSA-N -1 3 192.178 0.009 10 0 ACAEHM C[C@@H]1C[C@@H]([C@@H](O)C(=O)[O-])CCN1C 252122728 572667887 /nfs/dbraw/zinc/66/78/87/572667887.db2.gz KZXPTDPPHYNHOC-GJMOJQLCSA-N -1 3 187.239 0.162 10 0 ACAEHM CO[N-]C(=O)CC(C)C 70268155 572673086 /nfs/dbraw/zinc/67/30/86/572673086.db2.gz UNQNKWXBWMQUEO-UHFFFAOYSA-N -1 3 131.175 0.710 10 0 ACAEHM CO[N-]C(=O)CCSC 70268206 572673093 /nfs/dbraw/zinc/67/30/93/572673093.db2.gz DUXFRASGFFAEDS-UHFFFAOYSA-N -1 3 149.215 0.417 10 0 ACAEHM C[C@@H]1C[C@H]([C@@H](O)C(=O)[O-])CCN1C 252122726 572669401 /nfs/dbraw/zinc/66/94/01/572669401.db2.gz KZXPTDPPHYNHOC-BWZBUEFSSA-N -1 3 187.239 0.162 10 0 ACAEHM CCCC(=O)[N-]OCC 70268094 572673205 /nfs/dbraw/zinc/67/32/05/572673205.db2.gz XTHWDONXXZOZNK-UHFFFAOYSA-N -1 3 131.175 0.854 10 0 ACAEHM O=Cc1cnc(-c2cocn2)[n-]1 74341354 572670431 /nfs/dbraw/zinc/67/04/31/572670431.db2.gz CRKAUHIJWJRMHS-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM O=Cc1c[n-]c(-c2cocn2)n1 74341354 572670434 /nfs/dbraw/zinc/67/04/34/572670434.db2.gz CRKAUHIJWJRMHS-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM C[C@@H]1OCc2c1c(=O)nc1nc[n-]n21 405891103 572670609 /nfs/dbraw/zinc/67/06/09/572670609.db2.gz XVAQFXJLHCCQFH-BYPYZUCNSA-N -1 3 192.178 0.009 10 0 ACAEHM CO[C@H](C1CCCC1)[C@@H](N)C(=O)[O-] 238397620 572671496 /nfs/dbraw/zinc/67/14/96/572671496.db2.gz QGRNYYBYUADJLR-HTQZYQBOSA-N -1 3 187.239 0.604 10 0 ACAEHM CO[N-]C(=O)CC1CC1 70268369 572672108 /nfs/dbraw/zinc/67/21/08/572672108.db2.gz YHSANDFBKDDDTI-UHFFFAOYSA-N -1 3 129.159 0.464 10 0 ACAEHM CO[C@H](C1CCCC1)[C@H](N)C(=O)[O-] 238397635 572672232 /nfs/dbraw/zinc/67/22/32/572672232.db2.gz QGRNYYBYUADJLR-JGVFFNPUSA-N -1 3 187.239 0.604 10 0 ACAEHM CCCCC(=O)[N-]OC 70268153 572672470 /nfs/dbraw/zinc/67/24/70/572672470.db2.gz CVLHXQZTAUYHHP-UHFFFAOYSA-N -1 3 131.175 0.854 10 0 ACAEHM CCO[N-]C(=O)CCC(=O)OCC 70267287 572672866 /nfs/dbraw/zinc/67/28/66/572672866.db2.gz BQCDRFWFMPKEEM-UHFFFAOYSA-N -1 3 189.211 0.397 10 0 ACAEHM CCc1nc(C)[n-]c(=O)c1N 74343140 572673642 /nfs/dbraw/zinc/67/36/42/572673642.db2.gz IMXINFPVVRZJMJ-UHFFFAOYSA-N -1 3 153.185 0.223 10 0 ACAEHM CO[N-]C(=O)C(C)C 70268152 572674574 /nfs/dbraw/zinc/67/45/74/572674574.db2.gz VDILAOANERKSHE-UHFFFAOYSA-N -1 3 117.148 0.320 10 0 ACAEHM CCO[N-]C(=O)CCSC 70268127 572674589 /nfs/dbraw/zinc/67/45/89/572674589.db2.gz MVZZQADFZBVCDQ-UHFFFAOYSA-N -1 3 163.242 0.807 10 0 ACAEHM C[C@@H](N)c1nnc([N-]CC(F)F)o1 235196346 572675569 /nfs/dbraw/zinc/67/55/69/572675569.db2.gz DINNROPNVUZGBW-GSVOUGTGSA-N -1 3 192.169 0.766 10 0 ACAEHM Cc1cnc([C@@H](C)N)[n-]c1=O 74343156 572676602 /nfs/dbraw/zinc/67/66/02/572676602.db2.gz MYXMVUSFLJXXIJ-RXMQYKEDSA-N -1 3 153.185 0.098 10 0 ACAEHM O=S(=O)([N-]CC1CCC1)C(F)F 308094418 572682799 /nfs/dbraw/zinc/68/27/99/572682799.db2.gz WZWMMSJWGCJOHP-UHFFFAOYSA-N -1 3 199.222 0.929 10 0 ACAEHM CCn1cncc1[C@H](NC)C(=O)[O-] 85184737 572685742 /nfs/dbraw/zinc/68/57/42/572685742.db2.gz JADXEYQQBGWLMV-ZETCQYMHSA-N -1 3 183.211 0.248 10 0 ACAEHM CCn1cncc1[C@@H](NC)C(=O)[O-] 85184739 572686004 /nfs/dbraw/zinc/68/60/04/572686004.db2.gz JADXEYQQBGWLMV-SSDOTTSWSA-N -1 3 183.211 0.248 10 0 ACAEHM CCN[C@@H](C(=O)[O-])c1cncn1CC 85184742 572688470 /nfs/dbraw/zinc/68/84/70/572688470.db2.gz UOAYIPYTRXUWFG-MRVPVSSYSA-N -1 3 197.238 0.638 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cncn1C1CC1 85190624 572691243 /nfs/dbraw/zinc/69/12/43/572691243.db2.gz BJIPZEYTGNVLIA-MRVPVSSYSA-N -1 3 195.222 0.563 10 0 ACAEHM CCN[C@H](C(=O)[O-])c1cncn1CC 85184740 572689213 /nfs/dbraw/zinc/68/92/13/572689213.db2.gz UOAYIPYTRXUWFG-QMMMGPOBSA-N -1 3 197.238 0.638 10 0 ACAEHM CCCn1cncc1[C@@H](NC)C(=O)[O-] 85186932 572690715 /nfs/dbraw/zinc/69/07/15/572690715.db2.gz KGOICRGJXHDKHD-MRVPVSSYSA-N -1 3 197.238 0.638 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cncn1C1CC1 85190623 572690931 /nfs/dbraw/zinc/69/09/31/572690931.db2.gz BJIPZEYTGNVLIA-QMMMGPOBSA-N -1 3 195.222 0.563 10 0 ACAEHM CCn1cncc1[C@@H](CC(=O)[O-])NC 85185734 572690988 /nfs/dbraw/zinc/69/09/88/572690988.db2.gz JGIAVFLFMXLRMY-SSDOTTSWSA-N -1 3 197.238 0.638 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1cncn1C1CC1 85189673 572691006 /nfs/dbraw/zinc/69/10/06/572691006.db2.gz JYMBHHNYRWGADT-ZETCQYMHSA-N -1 3 195.222 0.693 10 0 ACAEHM CC(C)n1cncc1[C@H](N)CC(=O)[O-] 85187838 572691142 /nfs/dbraw/zinc/69/11/42/572691142.db2.gz HSKIXSNNMAWJMG-SSDOTTSWSA-N -1 3 197.238 0.939 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cncn1C(C)C 85188761 572691252 /nfs/dbraw/zinc/69/12/52/572691252.db2.gz OLXNZZNJQOTBOL-MRVPVSSYSA-N -1 3 197.238 0.809 10 0 ACAEHM O=C([O-])CNCc1cncn1C1CC1 85189775 572691345 /nfs/dbraw/zinc/69/13/45/572691345.db2.gz NTZGGGDDJKOQKB-UHFFFAOYSA-N -1 3 195.222 0.392 10 0 ACAEHM CC(C)n1cncc1CNCC(=O)[O-] 85187799 572691683 /nfs/dbraw/zinc/69/16/83/572691683.db2.gz TVMHGGRFHVPZCH-UHFFFAOYSA-N -1 3 197.238 0.638 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cncn1C(C)C 85188759 572691760 /nfs/dbraw/zinc/69/17/60/572691760.db2.gz OLXNZZNJQOTBOL-QMMMGPOBSA-N -1 3 197.238 0.809 10 0 ACAEHM CC(C)n1cncc1[C@@H](N)CC(=O)[O-] 85187837 572691806 /nfs/dbraw/zinc/69/18/06/572691806.db2.gz HSKIXSNNMAWJMG-ZETCQYMHSA-N -1 3 197.238 0.939 10 0 ACAEHM N[C@H](CC(=O)[O-])c1cncn1C1CC1 85189675 572693071 /nfs/dbraw/zinc/69/30/71/572693071.db2.gz JYMBHHNYRWGADT-SSDOTTSWSA-N -1 3 195.222 0.693 10 0 ACAEHM CCn1cncc1[C@H](CC(=O)[O-])NC 85185736 572693292 /nfs/dbraw/zinc/69/32/92/572693292.db2.gz JGIAVFLFMXLRMY-ZETCQYMHSA-N -1 3 197.238 0.638 10 0 ACAEHM CCCn1cncc1[C@H](N)CC(=O)[O-] 85186202 572693696 /nfs/dbraw/zinc/69/36/96/572693696.db2.gz XJPKGVBKRYGQLW-SSDOTTSWSA-N -1 3 197.238 0.768 10 0 ACAEHM CCCn1cncc1[C@H](NC)C(=O)[O-] 85186931 572694608 /nfs/dbraw/zinc/69/46/08/572694608.db2.gz KGOICRGJXHDKHD-QMMMGPOBSA-N -1 3 197.238 0.638 10 0 ACAEHM CCCn1cncc1[C@@H](N)CC(=O)[O-] 85186204 572694738 /nfs/dbraw/zinc/69/47/38/572694738.db2.gz XJPKGVBKRYGQLW-ZETCQYMHSA-N -1 3 197.238 0.768 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](F)c1ccc(O)cc1 117451687 572695074 /nfs/dbraw/zinc/69/50/74/572695074.db2.gz VPURIHLLXJKSMK-SFYZADRCSA-N -1 3 199.181 0.815 10 0 ACAEHM Cn1cncc1[C@@H](NC1CC1)C(=O)[O-] 85170487 572695462 /nfs/dbraw/zinc/69/54/62/572695462.db2.gz RPQDXTJIGOJOAR-MRVPVSSYSA-N -1 3 195.222 0.298 10 0 ACAEHM CCN[C@H](C(=O)[O-])c1cncn1C 85170466 572698189 /nfs/dbraw/zinc/69/81/89/572698189.db2.gz DOAJWYOYBHQMMD-ZETCQYMHSA-N -1 3 183.211 0.155 10 0 ACAEHM CCN[C@@H](C(=O)[O-])c1cncn1C 85170470 572697996 /nfs/dbraw/zinc/69/79/96/572697996.db2.gz DOAJWYOYBHQMMD-SSDOTTSWSA-N -1 3 183.211 0.155 10 0 ACAEHM O=C([O-])CCCNCc1cccnn1 236425560 572698624 /nfs/dbraw/zinc/69/86/24/572698624.db2.gz FEBAXYAWJLKZQZ-UHFFFAOYSA-N -1 3 195.222 0.431 10 0 ACAEHM Cn1cncc1[C@H](NC1CC1)C(=O)[O-] 85170484 572698819 /nfs/dbraw/zinc/69/88/19/572698819.db2.gz RPQDXTJIGOJOAR-QMMMGPOBSA-N -1 3 195.222 0.298 10 0 ACAEHM CCN[C@@H](CC(=O)[O-])c1cncn1C 85182723 572699204 /nfs/dbraw/zinc/69/92/04/572699204.db2.gz VMLMKEOAFWDIRD-ZETCQYMHSA-N -1 3 197.238 0.545 10 0 ACAEHM CCn1cncc1CNCC(=O)[O-] 85183084 572699447 /nfs/dbraw/zinc/69/94/47/572699447.db2.gz MSYPMOQFARJVNG-UHFFFAOYSA-N -1 3 183.211 0.077 10 0 ACAEHM C/C=C/CN(C)[C@H]1COC[C@H]1C(=O)[O-] 253630804 572699496 /nfs/dbraw/zinc/69/94/96/572699496.db2.gz MQHDULPDOSSHSD-BKIAHZASSA-N -1 3 199.250 0.594 10 0 ACAEHM CCN[C@H](CC(=O)[O-])c1cncn1C 85182725 572699777 /nfs/dbraw/zinc/69/97/77/572699777.db2.gz VMLMKEOAFWDIRD-SSDOTTSWSA-N -1 3 197.238 0.545 10 0 ACAEHM CN[C@H](CC(=O)[O-])c1cncn1C 85182714 572699941 /nfs/dbraw/zinc/69/99/41/572699941.db2.gz KCQIYLRWBOEVRI-ZCFIWIBFSA-N -1 3 183.211 0.155 10 0 ACAEHM CCn1cncc1[C@@H](N)CC(=O)[O-] 85183217 572699956 /nfs/dbraw/zinc/69/99/56/572699956.db2.gz XLFFKLJZDZFTBD-LURJTMIESA-N -1 3 183.211 0.378 10 0 ACAEHM CCn1cncc1[C@H](N)CC(=O)[O-] 85183219 572699987 /nfs/dbraw/zinc/69/99/87/572699987.db2.gz XLFFKLJZDZFTBD-ZCFIWIBFSA-N -1 3 183.211 0.378 10 0 ACAEHM CN[C@@H](CC(=O)[O-])c1cncn1C 85182713 572700116 /nfs/dbraw/zinc/70/01/16/572700116.db2.gz KCQIYLRWBOEVRI-LURJTMIESA-N -1 3 183.211 0.155 10 0 ACAEHM COc1cc([O-])cc2c1C(=O)C[C@H]2N 713735242 572701127 /nfs/dbraw/zinc/70/11/27/572701127.db2.gz PSQAINMOILSKDI-SSDOTTSWSA-N -1 3 193.202 0.987 10 0 ACAEHM Cc1nc(=O)n([Si](C)(C)C)[n-]1 196862759 572701289 /nfs/dbraw/zinc/70/12/89/572701289.db2.gz WFFFGEREJNRADI-UHFFFAOYSA-N -1 3 171.276 0.563 10 0 ACAEHM NC[C@H](O)c1ccc2ncoc2c1[O-] 214761425 572701986 /nfs/dbraw/zinc/70/19/86/572701986.db2.gz AYJCVZXMANSJRV-ZETCQYMHSA-N -1 3 194.190 0.526 10 0 ACAEHM NC[C@@H](O)c1ccc2ocnc2c1[O-] 214761253 572702454 /nfs/dbraw/zinc/70/24/54/572702454.db2.gz ZHQZFQXTEDWSBQ-ZCFIWIBFSA-N -1 3 194.190 0.526 10 0 ACAEHM CO[P@](=O)(OCC(=O)[O-])[C@H](C)N 238429508 572702678 /nfs/dbraw/zinc/70/26/78/572702678.db2.gz WXHBOGPNTYMLRG-BAVBESHTSA-N -1 3 197.127 0.232 10 0 ACAEHM NC[C@H](O)c1ccc2ocnc2c1[O-] 214761301 572702737 /nfs/dbraw/zinc/70/27/37/572702737.db2.gz ZHQZFQXTEDWSBQ-LURJTMIESA-N -1 3 194.190 0.526 10 0 ACAEHM N[C@H](CC(=O)[O-])c1cc(C=O)ccn1 214760779 572702808 /nfs/dbraw/zinc/70/28/08/572702808.db2.gz KBCMVZXJFPMYPS-SSDOTTSWSA-N -1 3 194.190 0.369 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1cc(C=O)ccn1 214760825 572703107 /nfs/dbraw/zinc/70/31/07/572703107.db2.gz KBCMVZXJFPMYPS-ZETCQYMHSA-N -1 3 194.190 0.369 10 0 ACAEHM COc1cc([O-])cc2c1C(=O)C[C@@H]2N 713735243 572703119 /nfs/dbraw/zinc/70/31/19/572703119.db2.gz PSQAINMOILSKDI-ZETCQYMHSA-N -1 3 193.202 0.987 10 0 ACAEHM O=C([O-])CCNCc1cccnn1 236429766 572703223 /nfs/dbraw/zinc/70/32/23/572703223.db2.gz RCKNXCMELPRGPI-UHFFFAOYSA-N -1 3 181.195 0.041 10 0 ACAEHM NC[C@@H](O)c1ccc2ncoc2c1[O-] 214761377 572703404 /nfs/dbraw/zinc/70/34/04/572703404.db2.gz AYJCVZXMANSJRV-SSDOTTSWSA-N -1 3 194.190 0.526 10 0 ACAEHM COc1ccc([O-])c(C(N)=O)c1N 196538623 572703780 /nfs/dbraw/zinc/70/37/80/572703780.db2.gz JOSKGBYDJAIRKZ-UHFFFAOYSA-N -1 3 182.179 0.082 10 0 ACAEHM CCOCCN1CC(C(=O)[O-])C1 70569538 572703867 /nfs/dbraw/zinc/70/38/67/572703867.db2.gz JEKUQEZEVOJNLO-UHFFFAOYSA-N -1 3 173.212 0.039 10 0 ACAEHM O=C([O-])[C@H](Cc1ccccc1)NCO 117534064 572703919 /nfs/dbraw/zinc/70/39/19/572703919.db2.gz VZQNWPMWABFUOZ-VIFPVBQESA-N -1 3 195.218 0.222 10 0 ACAEHM O=C([O-])C1CN(C[C@H]2CCCCO2)C1 70569688 572705006 /nfs/dbraw/zinc/70/50/06/572705006.db2.gz WHLZGQVBYIOQRW-SECBINFHSA-N -1 3 199.250 0.572 10 0 ACAEHM CCCc1[n-]n(C)c(=O)c1CN 253620674 572705783 /nfs/dbraw/zinc/70/57/83/572705783.db2.gz ZDPLWAPHPWIIPY-UHFFFAOYSA-N -1 3 169.228 0.537 10 0 ACAEHM O=C([O-])C1CN(C[C@@H]2CCCCO2)C1 70569687 572705947 /nfs/dbraw/zinc/70/59/47/572705947.db2.gz WHLZGQVBYIOQRW-VIFPVBQESA-N -1 3 199.250 0.572 10 0 ACAEHM CO[C@H]1CCCN(/C=C\C(=O)[O-])C1 308100216 572707083 /nfs/dbraw/zinc/70/70/83/572707083.db2.gz FIXAMWPLMPKRNX-HORMHSFOSA-N -1 3 185.223 0.696 10 0 ACAEHM CO[P@@](=O)(OCC(=O)[O-])[C@@H](C)N 238426630 572707480 /nfs/dbraw/zinc/70/74/80/572707480.db2.gz WXHBOGPNTYMLRG-DILCMSKXSA-N -1 3 197.127 0.232 10 0 ACAEHM O=C([O-])[C@@H]1C[C@H]2CC[C@@H]1N2CCF 87776395 572712665 /nfs/dbraw/zinc/71/26/65/572712665.db2.gz HRSVNIDEPLWEHI-PRJMDXOYSA-N -1 3 187.214 0.893 10 0 ACAEHM CO[C@@H]1CC[C@@H](N2CC(=O)[N-]C2=O)C1 234801552 572708611 /nfs/dbraw/zinc/70/86/11/572708611.db2.gz SIORMGSIWPAMDZ-RNFRBKRXSA-N -1 3 198.222 0.106 10 0 ACAEHM CO[P@@](=O)(OCC(=O)[O-])[C@H](C)N 238426655 572709066 /nfs/dbraw/zinc/70/90/66/572709066.db2.gz WXHBOGPNTYMLRG-LJEIHNFPSA-N -1 3 197.127 0.232 10 0 ACAEHM O=c1[n-]c(NC2CC2)nc2c1CCC2 70597363 572709214 /nfs/dbraw/zinc/70/92/14/572709214.db2.gz GPVJDCNBLDGCPS-UHFFFAOYSA-N -1 3 191.234 0.833 10 0 ACAEHM O=C([O-])C[C@H]1CCN(CCF)C1 87776408 572709407 /nfs/dbraw/zinc/70/94/07/572709407.db2.gz UVLBYVHFBIOPNW-SSDOTTSWSA-N -1 3 175.203 0.753 10 0 ACAEHM CN[C@H](/C=C\C(=O)[O-])c1cccnc1 714536965 572709766 /nfs/dbraw/zinc/70/97/66/572709766.db2.gz TZKFJMOZZOLSLM-XRVBUDJMSA-N -1 3 192.218 0.983 10 0 ACAEHM CCN(CCF)C[C@H](C)C(=O)[O-] 87776340 572709979 /nfs/dbraw/zinc/70/99/79/572709979.db2.gz UXVWUQQIMHGYNU-ZETCQYMHSA-N -1 3 177.219 0.999 10 0 ACAEHM CC(=O)[N-]OCCCCCO 307878866 572710120 /nfs/dbraw/zinc/71/01/20/572710120.db2.gz PICSCTMOCQXUOV-UHFFFAOYSA-N -1 3 161.201 0.217 10 0 ACAEHM O=C([O-])C[C@@H]1CCN(CCF)C1 87776407 572710497 /nfs/dbraw/zinc/71/04/97/572710497.db2.gz UVLBYVHFBIOPNW-ZETCQYMHSA-N -1 3 175.203 0.753 10 0 ACAEHM O=C([O-])CN(CCF)CC1CC1 87776274 572710513 /nfs/dbraw/zinc/71/05/13/572710513.db2.gz OWGJHYBPEPMMCB-UHFFFAOYSA-N -1 3 175.203 0.753 10 0 ACAEHM O=C([O-])[C@H]1C[C@H]2CC[C@@H]1N2CCF 87776396 572710911 /nfs/dbraw/zinc/71/09/11/572710911.db2.gz HRSVNIDEPLWEHI-CSMHCCOUSA-N -1 3 187.214 0.893 10 0 ACAEHM CCC(CC)[C@H](O)[C@H](N)C(=O)[O-] 85275155 572716814 /nfs/dbraw/zinc/71/68/14/572716814.db2.gz BXCFHJYABCNQKN-BQBZGAKWSA-N -1 3 175.228 0.195 10 0 ACAEHM CCN(CCF)C[C@@H](C)C(=O)[O-] 87776339 572711796 /nfs/dbraw/zinc/71/17/96/572711796.db2.gz UXVWUQQIMHGYNU-SSDOTTSWSA-N -1 3 177.219 0.999 10 0 ACAEHM O=C([O-])CCN(CCF)C1CC1 87776276 572712088 /nfs/dbraw/zinc/71/20/88/572712088.db2.gz PHNMKTQRLWDNPO-UHFFFAOYSA-N -1 3 175.203 0.895 10 0 ACAEHM CN(CCF)CCCC(=O)[O-] 87776308 572712510 /nfs/dbraw/zinc/71/25/10/572712510.db2.gz HZITUSNPZOHMPB-UHFFFAOYSA-N -1 3 163.192 0.753 10 0 ACAEHM CN(CCN/C=C\C(=O)[O-])C1CC1 308098667 572717248 /nfs/dbraw/zinc/71/72/48/572717248.db2.gz CTWCSWIRHMBMTA-PLNGDYQASA-N -1 3 184.239 0.269 10 0 ACAEHM CCc1ccc([C@H](O)[C@@H](N)C(=O)[O-])o1 85275414 572717519 /nfs/dbraw/zinc/71/75/19/572717519.db2.gz UHKNGLIJUJLHLT-SFYZADRCSA-N -1 3 199.206 0.287 10 0 ACAEHM CCC(CC)[C@@H](O)[C@@H](N)C(=O)[O-] 85275162 572718343 /nfs/dbraw/zinc/71/83/43/572718343.db2.gz BXCFHJYABCNQKN-RNFRBKRXSA-N -1 3 175.228 0.195 10 0 ACAEHM CCC(CC)[C@H](O)[C@@H](N)C(=O)[O-] 85275160 572718539 /nfs/dbraw/zinc/71/85/39/572718539.db2.gz BXCFHJYABCNQKN-RQJHMYQMSA-N -1 3 175.228 0.195 10 0 ACAEHM CCC[C@H](C)[C@H](O)[C@H](N)C(=O)[O-] 85275316 572718786 /nfs/dbraw/zinc/71/87/86/572718786.db2.gz DRNUVMBPYFSKDQ-ACZMJKKPSA-N -1 3 175.228 0.195 10 0 ACAEHM CCC[C@H](C)[C@@H](O)[C@H](N)C(=O)[O-] 85275320 572719354 /nfs/dbraw/zinc/71/93/54/572719354.db2.gz DRNUVMBPYFSKDQ-LYFYHCNISA-N -1 3 175.228 0.195 10 0 ACAEHM CCc1ccc([C@@H](O)[C@@H](N)C(=O)[O-])o1 85275416 572719680 /nfs/dbraw/zinc/71/96/80/572719680.db2.gz UHKNGLIJUJLHLT-HTQZYQBOSA-N -1 3 199.206 0.287 10 0 ACAEHM CCc1ccc([C@@H](O)[C@H](N)C(=O)[O-])o1 85275412 572720081 /nfs/dbraw/zinc/72/00/81/572720081.db2.gz UHKNGLIJUJLHLT-JGVFFNPUSA-N -1 3 199.206 0.287 10 0 ACAEHM CC(C)(C)CCOC[C@H](N)C(=O)[O-] 85318958 572724172 /nfs/dbraw/zinc/72/41/72/572724172.db2.gz ILNPTADJMGWRKT-ZETCQYMHSA-N -1 3 189.255 0.851 10 0 ACAEHM CC(C)(C)CCOC[C@@H](N)C(=O)[O-] 85318959 572724394 /nfs/dbraw/zinc/72/43/94/572724394.db2.gz ILNPTADJMGWRKT-SSDOTTSWSA-N -1 3 189.255 0.851 10 0 ACAEHM Cc1[nH]c(C)c([C@@H](N)C(=O)[O-])c1CO 713737910 572725419 /nfs/dbraw/zinc/72/54/19/572725419.db2.gz APLSWPGWIJAMSE-MRVPVSSYSA-N -1 3 198.222 0.208 10 0 ACAEHM COc1ccc([C@@H](N)CC(=O)[O-])o1 308105481 572726470 /nfs/dbraw/zinc/72/64/70/572726470.db2.gz KZBQBEQYLPTAFM-YFKPBYRVSA-N -1 3 185.179 0.763 10 0 ACAEHM COc1ccc([C@H](N)CC(=O)[O-])o1 308105480 572726662 /nfs/dbraw/zinc/72/66/62/572726662.db2.gz KZBQBEQYLPTAFM-RXMQYKEDSA-N -1 3 185.179 0.763 10 0 ACAEHM O=C([O-])/C=C/NCCN1CCCCC1 236442559 572727086 /nfs/dbraw/zinc/72/70/86/572727086.db2.gz RHTNDHRYUPXASN-SNAWJCMRSA-N -1 3 198.266 0.660 10 0 ACAEHM Cc1[nH]c(C)c([C@H](N)C(=O)[O-])c1CO 713737917 572727618 /nfs/dbraw/zinc/72/76/18/572727618.db2.gz APLSWPGWIJAMSE-QMMMGPOBSA-N -1 3 198.222 0.208 10 0 ACAEHM O=C([O-])/C=C\N1CC[C@@H](CCO)C1 308101465 572728156 /nfs/dbraw/zinc/72/81/56/572728156.db2.gz ABOHKLMYISHEPR-YAPUSRSVSA-N -1 3 185.223 0.289 10 0 ACAEHM O=C([O-])/C=C\NCCN1CCCC1 308101089 572728596 /nfs/dbraw/zinc/72/85/96/572728596.db2.gz FUGSQWDMRLRFBQ-ARJAWSKDSA-N -1 3 184.239 0.270 10 0 ACAEHM O=C([O-])/C=C/CNCc1cncs1 236439693 572728660 /nfs/dbraw/zinc/72/86/60/572728660.db2.gz LVTCYSYJHPUAQZ-OWOJBTEDSA-N -1 3 198.247 0.874 10 0 ACAEHM C[C@H](N)C(=O)CCCCC(=O)[O-] 238468393 572728874 /nfs/dbraw/zinc/72/88/74/572728874.db2.gz RLGBATXCEQHLMP-LURJTMIESA-N -1 3 173.212 0.548 10 0 ACAEHM COc1cc([C@@H](N)CC(=O)[O-])co1 308106009 572729546 /nfs/dbraw/zinc/72/95/46/572729546.db2.gz QKTWLTUMHAYUFY-LURJTMIESA-N -1 3 185.179 0.763 10 0 ACAEHM COc1cc[nH]c1[C@H](N)CC(=O)[O-] 308102514 572731765 /nfs/dbraw/zinc/73/17/65/572731765.db2.gz HYXGYNXVKKOSSF-RXMQYKEDSA-N -1 3 184.195 0.498 10 0 ACAEHM C[C@@H](NCc1cnns1)C(=O)[O-] 308106833 572731872 /nfs/dbraw/zinc/73/18/72/572731872.db2.gz IGBVYWDMNPAZSK-SCSAIBSYSA-N -1 3 187.224 0.101 10 0 ACAEHM O=c1cc([O-])c(O)ccc1O 196666025 572733389 /nfs/dbraw/zinc/73/33/89/572733389.db2.gz ZAPHQLHLADILCT-UHFFFAOYSA-N -1 3 154.121 0.164 10 0 ACAEHM C/C=C/CN(C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377314 572733728 /nfs/dbraw/zinc/73/37/28/572733728.db2.gz MQHDULPDOSSHSD-DXMIZCBPSA-N -1 3 199.250 0.594 10 0 ACAEHM N[C@@H]1COc2ccc(C(=O)[O-])c(F)c21 713740964 572735175 /nfs/dbraw/zinc/73/51/75/572735175.db2.gz BILZMEQVSQUCSY-RXMQYKEDSA-N -1 3 197.165 0.916 10 0 ACAEHM N[C@H]1COc2ccc(C(=O)[O-])c(F)c21 713740966 572735749 /nfs/dbraw/zinc/73/57/49/572735749.db2.gz BILZMEQVSQUCSY-YFKPBYRVSA-N -1 3 197.165 0.916 10 0 ACAEHM CN1CCN(C2CCC2)C[C@H]1C(=O)[O-] 250400945 572736302 /nfs/dbraw/zinc/73/63/02/572736302.db2.gz SMBSXSYDOVFCIU-VIFPVBQESA-N -1 3 198.266 0.240 10 0 ACAEHM Cc1cc(=O)[n-]c(NCC=O)n1 307890229 572737480 /nfs/dbraw/zinc/73/74/80/572737480.db2.gz HEQUNFCWPMZEPS-IHWYPQMZSA-N -1 3 167.168 0.932 10 0 ACAEHM COc1occc1[C@@H](N)CC(=O)[O-] 308108231 572738146 /nfs/dbraw/zinc/73/81/46/572738146.db2.gz VHAYJJQYDOMIAL-LURJTMIESA-N -1 3 185.179 0.763 10 0 ACAEHM Nc1n[n-]c(-c2nc(C3CC3)no2)n1 55169904 572738272 /nfs/dbraw/zinc/73/82/72/572738272.db2.gz TVCYVOVRYOXRNX-UHFFFAOYSA-N -1 3 192.182 0.314 10 0 ACAEHM Nc1nnc(-c2nc(C3CC3)no2)[n-]1 55169904 572738275 /nfs/dbraw/zinc/73/82/75/572738275.db2.gz TVCYVOVRYOXRNX-UHFFFAOYSA-N -1 3 192.182 0.314 10 0 ACAEHM Nc1nc(-c2nc(C3CC3)no2)n[n-]1 55169904 572738279 /nfs/dbraw/zinc/73/82/79/572738279.db2.gz TVCYVOVRYOXRNX-UHFFFAOYSA-N -1 3 192.182 0.314 10 0 ACAEHM COCCCOc1ccnc(=NN)[n-]1 87880416 572738521 /nfs/dbraw/zinc/73/85/21/572738521.db2.gz CYKICURBULRMAE-UHFFFAOYSA-N -1 3 198.226 0.178 10 0 ACAEHM CO[C@H]1CCN(/C=C/C(=O)[O-])C1 234817194 572738716 /nfs/dbraw/zinc/73/87/16/572738716.db2.gz ZTUQGKXXZCPZCN-MZTFZBDOSA-N -1 3 171.196 0.305 10 0 ACAEHM CCOCCOc1ccnc(=NN)[n-]1 87877807 572739249 /nfs/dbraw/zinc/73/92/49/572739249.db2.gz FSPBAGAUSNHBGY-UHFFFAOYSA-N -1 3 198.226 0.178 10 0 ACAEHM COC[C@@H](C)Oc1ccnc(=NN)[n-]1 87889610 572739372 /nfs/dbraw/zinc/73/93/72/572739372.db2.gz PBYRDDKJTSYVNT-ZCFIWIBFSA-N -1 3 198.226 0.176 10 0 ACAEHM CO[C@H]1CC[C@H](N2CC(=O)[N-]C2=O)C1 234813132 572740731 /nfs/dbraw/zinc/74/07/31/572740731.db2.gz SIORMGSIWPAMDZ-BQBZGAKWSA-N -1 3 198.222 0.106 10 0 ACAEHM COC[C@H](C)Oc1ccnc(=NN)[n-]1 87889609 572741231 /nfs/dbraw/zinc/74/12/31/572741231.db2.gz PBYRDDKJTSYVNT-LURJTMIESA-N -1 3 198.226 0.176 10 0 ACAEHM CN(C)C[C@@H](C(=O)[O-])C(F)(F)F 87920998 572742885 /nfs/dbraw/zinc/74/28/85/572742885.db2.gz YRJCJIIEMYERNG-BYPYZUCNSA-N -1 3 185.145 0.811 10 0 ACAEHM CN(C)[C@H](CC(=O)[O-])c1cnn(C)c1 70821938 572743731 /nfs/dbraw/zinc/74/37/31/572743731.db2.gz KTVZSLQOHJALCD-MRVPVSSYSA-N -1 3 197.238 0.498 10 0 ACAEHM CN(C)C[C@H](C(=O)[O-])C(F)(F)F 87920999 572745848 /nfs/dbraw/zinc/74/58/48/572745848.db2.gz YRJCJIIEMYERNG-SCSAIBSYSA-N -1 3 185.145 0.811 10 0 ACAEHM C[C@H]1COCCN1[C@@H]1CC[C@@H]1C(=O)[O-] 87920295 572746002 /nfs/dbraw/zinc/74/60/02/572746002.db2.gz DMJKITZBRDNREY-XHNCKOQMSA-N -1 3 199.250 0.570 10 0 ACAEHM N[C@H](COCC1CCCC1)C(=O)[O-] 85486837 572750639 /nfs/dbraw/zinc/75/06/39/572750639.db2.gz XNRBMMPQWUYQEZ-MRVPVSSYSA-N -1 3 187.239 0.605 10 0 ACAEHM N[C@@H](COCC1CCCC1)C(=O)[O-] 85486836 572752905 /nfs/dbraw/zinc/75/29/05/572752905.db2.gz XNRBMMPQWUYQEZ-QMMMGPOBSA-N -1 3 187.239 0.605 10 0 ACAEHM CN(C)C(C)(C)CN/C=C\C(=O)[O-] 308114569 572755416 /nfs/dbraw/zinc/75/54/16/572755416.db2.gz PEMAAOONVYJHIY-WAYWQWQTSA-N -1 3 186.255 0.515 10 0 ACAEHM COc1coc([C@H](N)CC(=O)[O-])c1 308111239 572758721 /nfs/dbraw/zinc/75/87/21/572758721.db2.gz XLEYLMZFSMWPOO-ZCFIWIBFSA-N -1 3 185.179 0.763 10 0 ACAEHM C[C@H](N)c1nc2c(c(=O)[n-]1)CCCC2 70947703 572759153 /nfs/dbraw/zinc/75/91/53/572759153.db2.gz KOZAZKYHKXIVMJ-LURJTMIESA-N -1 3 193.250 0.668 10 0 ACAEHM CCc1cc(=O)[n-]c([C@@H](N)CC)n1 70947905 572759316 /nfs/dbraw/zinc/75/93/16/572759316.db2.gz HCUNEBGLUGTTSS-ZETCQYMHSA-N -1 3 181.239 0.742 10 0 ACAEHM CCc1cc(=O)[n-]c([C@H](N)C(C)C)n1 70948214 572759601 /nfs/dbraw/zinc/75/96/01/572759601.db2.gz DOXDDNMLYMXLHC-SECBINFHSA-N -1 3 195.266 0.988 10 0 ACAEHM CNCc1nc(C(C)C)cc(=O)[n-]1 70947469 572759691 /nfs/dbraw/zinc/75/96/91/572759691.db2.gz XWCYTWNUZZEVMH-UHFFFAOYSA-N -1 3 181.239 0.613 10 0 ACAEHM CCc1cc(=O)[n-]c([C@H](N)CC)n1 70947901 572759931 /nfs/dbraw/zinc/75/99/31/572759931.db2.gz HCUNEBGLUGTTSS-SSDOTTSWSA-N -1 3 181.239 0.742 10 0 ACAEHM CCc1cc(=O)[n-]c([C@H](N)C2CC2)n1 70948468 572760486 /nfs/dbraw/zinc/76/04/86/572760486.db2.gz IXLUEOPEYYBPNW-SECBINFHSA-N -1 3 193.250 0.742 10 0 ACAEHM CO[C@H]1CCCC[C@@]12NC(=O)[N-]C2=O 234829207 572763735 /nfs/dbraw/zinc/76/37/35/572763735.db2.gz ITMHPXDYPXBXRD-IMTBSYHQSA-N -1 3 198.222 0.154 10 0 ACAEHM Cc1nnsc1CNCC(=O)[O-] 308122396 572765217 /nfs/dbraw/zinc/76/52/17/572765217.db2.gz RJNUMCTUVPBMNU-UHFFFAOYSA-N -1 3 187.224 0.021 10 0 ACAEHM CC/C=C\[S@](=O)C[C@H](N)C(=O)[O-] 307918200 572766195 /nfs/dbraw/zinc/76/61/95/572766195.db2.gz SNXJMSVHWSIWAN-FDEDKLOFSA-N -1 3 191.252 0.071 10 0 ACAEHM CC/C=C\[S@](=O)C[C@@H](N)C(=O)[O-] 307918199 572766942 /nfs/dbraw/zinc/76/69/42/572766942.db2.gz SNXJMSVHWSIWAN-DWUHDPMJSA-N -1 3 191.252 0.071 10 0 ACAEHM C/C(=C/C(=O)[O-])CNCCF 307920160 572768503 /nfs/dbraw/zinc/76/85/03/572768503.db2.gz IUBZCVMTRTVXLA-XQRVVYSFSA-N -1 3 161.176 0.576 10 0 ACAEHM C/C(=C\C(=O)[O-])CNCCF 307920159 572770446 /nfs/dbraw/zinc/77/04/46/572770446.db2.gz IUBZCVMTRTVXLA-GQCTYLIASA-N -1 3 161.176 0.576 10 0 ACAEHM CCN(/C=C\C(=O)[O-])CCCO 307925279 572772979 /nfs/dbraw/zinc/77/29/79/572772979.db2.gz FEHHZJZWSISXTQ-XQRVVYSFSA-N -1 3 173.212 0.289 10 0 ACAEHM CCOC(=O)c1[n-]nc(C)c1C=O 307927906 572775003 /nfs/dbraw/zinc/77/50/03/572775003.db2.gz ADVJOAGJXMGVIA-UHFFFAOYSA-N -1 3 182.179 0.707 10 0 ACAEHM CCOC(=O)c1n[n-]c(C)c1C=O 307927906 572775006 /nfs/dbraw/zinc/77/50/06/572775006.db2.gz ADVJOAGJXMGVIA-UHFFFAOYSA-N -1 3 182.179 0.707 10 0 ACAEHM CN(/C=C\C(=O)[O-])[C@H]1CCOC1 307927484 572775112 /nfs/dbraw/zinc/77/51/12/572775112.db2.gz RFFGAPRTWIRTAY-ZZZKRKDRSA-N -1 3 171.196 0.305 10 0 ACAEHM C[C@@H](O)CCN(C)/C=C\C(=O)[O-] 307926870 572775751 /nfs/dbraw/zinc/77/57/51/572775751.db2.gz PEGDUDAJHPLETR-FXXDRWHHSA-N -1 3 173.212 0.287 10 0 ACAEHM C[C@H](O)CCN(C)/C=C\C(=O)[O-] 307926871 572776346 /nfs/dbraw/zinc/77/63/46/572776346.db2.gz PEGDUDAJHPLETR-NGAMADIESA-N -1 3 173.212 0.287 10 0 ACAEHM CN(/C=C\C(=O)[O-])[C@@H]1CCOC1 307927483 572776710 /nfs/dbraw/zinc/77/67/10/572776710.db2.gz RFFGAPRTWIRTAY-DQZUBPPWSA-N -1 3 171.196 0.305 10 0 ACAEHM C[C@@]1(O)CCN(/C=C\C(=O)[O-])C1 307929494 572778448 /nfs/dbraw/zinc/77/84/48/572778448.db2.gz BCXAASZNULLSBW-DLRBJTRDSA-N -1 3 171.196 0.041 10 0 ACAEHM C[C@]1(O)CCN(/C=C\C(=O)[O-])C1 307929495 572780092 /nfs/dbraw/zinc/78/00/92/572780092.db2.gz BCXAASZNULLSBW-LTMVXPGCSA-N -1 3 171.196 0.041 10 0 ACAEHM CCC(N)(CC)c1nccc(=O)[n-]1 71024821 572780957 /nfs/dbraw/zinc/78/09/57/572780957.db2.gz UDMLFNPGMVPEJD-UHFFFAOYSA-N -1 3 181.239 0.744 10 0 ACAEHM CN1CCO[C@@H]2CC[C@H](C(=O)[O-])C[C@@H]21 250404310 572785630 /nfs/dbraw/zinc/78/56/30/572785630.db2.gz UIEIKQXRBWZFNB-XHNCKOQMSA-N -1 3 199.250 0.570 10 0 ACAEHM CN1CCO[C@@H]2CC[C@H](C(=O)[O-])C[C@H]21 250404301 572786144 /nfs/dbraw/zinc/78/61/44/572786144.db2.gz UIEIKQXRBWZFNB-DJLDLDEBSA-N -1 3 199.250 0.570 10 0 ACAEHM O=C([O-])c1occc1CNCCCO 236493849 572786924 /nfs/dbraw/zinc/78/69/24/572786924.db2.gz FSWCPSMFKZCHAZ-UHFFFAOYSA-N -1 3 199.206 0.450 10 0 ACAEHM CN1CCO[C@@H]2CC[C@@H](C(=O)[O-])C[C@H]21 250404306 572787034 /nfs/dbraw/zinc/78/70/34/572787034.db2.gz UIEIKQXRBWZFNB-IWSPIJDZSA-N -1 3 199.250 0.570 10 0 ACAEHM CO[C@@H]1CCN(/C=C/C(=O)[O-])C1 234841957 572787332 /nfs/dbraw/zinc/78/73/32/572787332.db2.gz ZTUQGKXXZCPZCN-OHCKJTPYSA-N -1 3 171.196 0.305 10 0 ACAEHM O=C([O-])[C@@H]1Cc2ccsc2CN1 141614832 572788201 /nfs/dbraw/zinc/78/82/01/572788201.db2.gz YEYFBDINWHWDOG-LURJTMIESA-N -1 3 183.232 0.847 10 0 ACAEHM CN1CCN2CC[C@@H](C(=O)[O-])C[C@H]2C1 250405599 572790437 /nfs/dbraw/zinc/79/04/37/572790437.db2.gz UVXKCHIVBZQGTJ-BDAKNGLRSA-N -1 3 198.266 0.097 10 0 ACAEHM CN1CCN2CC[C@H](C(=O)[O-])C[C@H]2C1 250405600 572790703 /nfs/dbraw/zinc/79/07/03/572790703.db2.gz UVXKCHIVBZQGTJ-IUCAKERBSA-N -1 3 198.266 0.097 10 0 ACAEHM CN1CCN2CC[C@@H](C(=O)[O-])C[C@@H]2C1 250405601 572791771 /nfs/dbraw/zinc/79/17/71/572791771.db2.gz UVXKCHIVBZQGTJ-RKDXNWHRSA-N -1 3 198.266 0.097 10 0 ACAEHM O=C([O-])c1ccoc1CNCCO 236503652 572792478 /nfs/dbraw/zinc/79/24/78/572792478.db2.gz OARWZZFMWGWUSZ-UHFFFAOYSA-N -1 3 185.179 0.060 10 0 ACAEHM Nc1c(C(=O)[O-])ccc2c1[C@@H](N)CO2 713755876 572794901 /nfs/dbraw/zinc/79/49/01/572794901.db2.gz QXFASWMNEMCOAE-YFKPBYRVSA-N -1 3 194.190 0.359 10 0 ACAEHM O=c1cc(OCCO)nc(C2CC2)[n-]1 236511433 572796001 /nfs/dbraw/zinc/79/60/01/572796001.db2.gz RQGJJTSKWLOLQM-UHFFFAOYSA-N -1 3 196.206 0.018 10 0 ACAEHM Nc1c(C(=O)[O-])ccc2c1[C@H](N)CO2 713755874 572796046 /nfs/dbraw/zinc/79/60/46/572796046.db2.gz QXFASWMNEMCOAE-RXMQYKEDSA-N -1 3 194.190 0.359 10 0 ACAEHM Cc1[nH]c2c(c1[C@@H](N)C(=O)[O-])CCC2 214769264 572797901 /nfs/dbraw/zinc/79/79/01/572797901.db2.gz ZLICVWOHVPKNOT-SECBINFHSA-N -1 3 194.234 0.896 10 0 ACAEHM Cc1c[nH]c(-c2n[n-]nc2C=O)n1 257570633 572801654 /nfs/dbraw/zinc/80/16/54/572801654.db2.gz DGUVRFBKYJGMMI-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM C[C@@H]1C[C@@H](N2CC(=O)[N-]C2=O)CCO1 235345121 572802484 /nfs/dbraw/zinc/80/24/84/572802484.db2.gz NPCSORJXJSROLY-RQJHMYQMSA-N -1 3 198.222 0.106 10 0 ACAEHM C/C=C\COC(=O)c1ncn[n-]1 307939612 572803134 /nfs/dbraw/zinc/80/31/34/572803134.db2.gz BARYBLUWZUNZDJ-IHWYPQMZSA-N -1 3 167.168 0.538 10 0 ACAEHM C/C=C\COC(=O)c1nnc[n-]1 307939612 572803136 /nfs/dbraw/zinc/80/31/36/572803136.db2.gz BARYBLUWZUNZDJ-IHWYPQMZSA-N -1 3 167.168 0.538 10 0 ACAEHM C/C=C\COC(=O)c1nc[n-]n1 307939612 572803143 /nfs/dbraw/zinc/80/31/43/572803143.db2.gz BARYBLUWZUNZDJ-IHWYPQMZSA-N -1 3 167.168 0.538 10 0 ACAEHM Cc1cnc(-c2n[n-]nc2C=O)n1C 257570634 572803105 /nfs/dbraw/zinc/80/31/05/572803105.db2.gz DLHHWECQCSBMCH-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1nc(-c2n[n-]nc2C=O)[nH]c1C 257570392 572803448 /nfs/dbraw/zinc/80/34/48/572803448.db2.gz BRPVLXIKACHZBA-UHFFFAOYSA-N -1 3 191.194 0.624 10 0 ACAEHM C/C=C/COC(=O)c1ncn[n-]1 307939613 572804606 /nfs/dbraw/zinc/80/46/06/572804606.db2.gz BARYBLUWZUNZDJ-NSCUHMNNSA-N -1 3 167.168 0.538 10 0 ACAEHM C/C=C/COC(=O)c1nnc[n-]1 307939613 572804610 /nfs/dbraw/zinc/80/46/10/572804610.db2.gz BARYBLUWZUNZDJ-NSCUHMNNSA-N -1 3 167.168 0.538 10 0 ACAEHM C/C=C/COC(=O)c1nc[n-]n1 307939613 572804616 /nfs/dbraw/zinc/80/46/16/572804616.db2.gz BARYBLUWZUNZDJ-NSCUHMNNSA-N -1 3 167.168 0.538 10 0 ACAEHM Nc1cc(=O)n(-c2nccs2)[n-]1 257583875 572804717 /nfs/dbraw/zinc/80/47/17/572804717.db2.gz RSICRMAIZDFVSR-UHFFFAOYSA-N -1 3 182.208 0.617 10 0 ACAEHM O=C([O-])[C@@H](O)CCN1CC2(CCC2)C1 236519110 572805929 /nfs/dbraw/zinc/80/59/29/572805929.db2.gz OESJUNNMKOFJPD-QMMMGPOBSA-N -1 3 199.250 0.308 10 0 ACAEHM O=C([O-])C[C@@H](O)CNCc1ccoc1 236519015 572806198 /nfs/dbraw/zinc/80/61/98/572806198.db2.gz ZOZKKZRMDGKADF-MRVPVSSYSA-N -1 3 199.206 0.205 10 0 ACAEHM CNc1sc2cn(C)cc2c1[O-] 257583804 572806497 /nfs/dbraw/zinc/80/64/97/572806497.db2.gz JPQDFMCVCVZHJA-QMMMGPOBSA-N -1 3 182.248 0.859 10 0 ACAEHM C[C@@H]1C[C@@H]1C[N-]S(=O)(=O)C(F)F 307944469 572813951 /nfs/dbraw/zinc/81/39/51/572813951.db2.gz HCHMWZQCVCJBIA-RFZPGFLSSA-N -1 3 199.222 0.784 10 0 ACAEHM CONCc1nc(C)[n-]c(=O)c1C 75086120 572808819 /nfs/dbraw/zinc/80/88/19/572808819.db2.gz ZYFQVVIDGODZQH-UHFFFAOYSA-N -1 3 183.211 0.038 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@@H]1c1ccco1 49805602 572809137 /nfs/dbraw/zinc/80/91/37/572809137.db2.gz BKIIYBGVEQTLFT-LURJTMIESA-N -1 3 180.163 0.502 10 0 ACAEHM CCO[N-]C(=O)CN(C)C1CC1 307942338 572809881 /nfs/dbraw/zinc/80/98/81/572809881.db2.gz ZVVSOIYHUMXJPV-UHFFFAOYSA-N -1 3 172.228 0.148 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@@H]1c1ccccn1 49806635 572810035 /nfs/dbraw/zinc/81/00/35/572810035.db2.gz SHMZHOAFHFTTKD-ZETCQYMHSA-N -1 3 191.190 0.304 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@H]1c1ccncc1 49806642 572810586 /nfs/dbraw/zinc/81/05/86/572810586.db2.gz HEBDLMDAFXJXQP-SSDOTTSWSA-N -1 3 191.190 0.304 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@@H]1c1ccncc1 49806643 572810882 /nfs/dbraw/zinc/81/08/82/572810882.db2.gz HEBDLMDAFXJXQP-ZETCQYMHSA-N -1 3 191.190 0.304 10 0 ACAEHM COc1n[nH]cc1[C@@H](N)CCC(=O)[O-] 75087585 572810998 /nfs/dbraw/zinc/81/09/98/572810998.db2.gz FUOJFLNCLNQKGO-LURJTMIESA-N -1 3 199.210 0.283 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@H]1c1ccccn1 49806634 572811667 /nfs/dbraw/zinc/81/16/67/572811667.db2.gz SHMZHOAFHFTTKD-SSDOTTSWSA-N -1 3 191.190 0.304 10 0 ACAEHM CC(C)(C)O[N-]C(=O)CC1COC1 308139402 572811702 /nfs/dbraw/zinc/81/17/02/572811702.db2.gz HJNTYTIEPSEAPX-UHFFFAOYSA-N -1 3 187.239 0.869 10 0 ACAEHM C[C@H]1C[C@@H]1C[N-]S(=O)(=O)C(F)F 307944468 572813462 /nfs/dbraw/zinc/81/34/62/572813462.db2.gz HCHMWZQCVCJBIA-CRCLSJGQSA-N -1 3 199.222 0.784 10 0 ACAEHM COc1n[nH]cc1[C@H](N)CCC(=O)[O-] 75087583 572813657 /nfs/dbraw/zinc/81/36/57/572813657.db2.gz FUOJFLNCLNQKGO-ZCFIWIBFSA-N -1 3 199.210 0.283 10 0 ACAEHM C[C@H]1C[C@H]1C[N-]S(=O)(=O)C(F)F 307944471 572814076 /nfs/dbraw/zinc/81/40/76/572814076.db2.gz HCHMWZQCVCJBIA-WHFBIAKZSA-N -1 3 199.222 0.784 10 0 ACAEHM CCCc1cc(=O)[n-]c(CN(C)C)n1 85792193 572814697 /nfs/dbraw/zinc/81/46/97/572814697.db2.gz CRSNVTHEEZHAQP-UHFFFAOYSA-N -1 3 195.266 0.784 10 0 ACAEHM N[C@H]1CC(=O)c2c(O)cc([O-])cc21 713760658 572815515 /nfs/dbraw/zinc/81/55/15/572815515.db2.gz GIQSRXKMHCCPFQ-LURJTMIESA-N -1 3 179.175 0.684 10 0 ACAEHM O=C([O-])C[C@H]1CN2CCC(CC2)C1=O 75123705 572816632 /nfs/dbraw/zinc/81/66/32/572816632.db2.gz BZPWDIILEQQLQG-QMMMGPOBSA-N -1 3 197.234 0.372 10 0 ACAEHM O=C([O-])C[C@@H]1CN2CCC(CC2)C1=O 75123700 572816759 /nfs/dbraw/zinc/81/67/59/572816759.db2.gz BZPWDIILEQQLQG-MRVPVSSYSA-N -1 3 197.234 0.372 10 0 ACAEHM N[C@@H]1CC(=O)c2c(O)cc([O-])cc21 713760662 572817070 /nfs/dbraw/zinc/81/70/70/572817070.db2.gz GIQSRXKMHCCPFQ-ZCFIWIBFSA-N -1 3 179.175 0.684 10 0 ACAEHM CN1CCc2c(cn(C)c2C(=O)[O-])C1 75121548 572821248 /nfs/dbraw/zinc/82/12/48/572821248.db2.gz QJWMJSGGMJZYKS-UHFFFAOYSA-N -1 3 194.234 0.711 10 0 ACAEHM Cc1cc2c(n1C)[C@@H](C(=O)[O-])NCC2 75121565 572821517 /nfs/dbraw/zinc/82/15/17/572821517.db2.gz PSIXIEMOZCOVCY-QMMMGPOBSA-N -1 3 194.234 0.605 10 0 ACAEHM CC[C@H](C)OC(=O)c1cnn[n-]1 307949218 572821954 /nfs/dbraw/zinc/82/19/54/572821954.db2.gz BACUKDSXOTXDCN-YFKPBYRVSA-N -1 3 169.184 0.760 10 0 ACAEHM CC[C@H](C)OC(=O)c1c[n-]nn1 307949218 572821959 /nfs/dbraw/zinc/82/19/59/572821959.db2.gz BACUKDSXOTXDCN-YFKPBYRVSA-N -1 3 169.184 0.760 10 0 ACAEHM Cc1c(C(=O)[O-])c2c(n1C)CCNC2 75121530 572822319 /nfs/dbraw/zinc/82/23/19/572822319.db2.gz RPTDXGYQSPHGDR-UHFFFAOYSA-N -1 3 194.234 0.677 10 0 ACAEHM CC[C@@H](C)OC(=O)c1cnn[n-]1 307949216 572822528 /nfs/dbraw/zinc/82/25/28/572822528.db2.gz BACUKDSXOTXDCN-RXMQYKEDSA-N -1 3 169.184 0.760 10 0 ACAEHM CC[C@@H](C)OC(=O)c1c[n-]nn1 307949216 572822531 /nfs/dbraw/zinc/82/25/31/572822531.db2.gz BACUKDSXOTXDCN-RXMQYKEDSA-N -1 3 169.184 0.760 10 0 ACAEHM COCCC[C@H](C)C(=O)[N-]OC 307948422 572822928 /nfs/dbraw/zinc/82/29/28/572822928.db2.gz AMRHNWPHCCDMKW-ZETCQYMHSA-N -1 3 175.228 0.727 10 0 ACAEHM Cc1cc2c(n1C)[C@H](C(=O)[O-])NCC2 75121562 572823066 /nfs/dbraw/zinc/82/30/66/572823066.db2.gz PSIXIEMOZCOVCY-MRVPVSSYSA-N -1 3 194.234 0.605 10 0 ACAEHM COCCC[C@@H](C)C(=O)[N-]OC 307948420 572823177 /nfs/dbraw/zinc/82/31/77/572823177.db2.gz AMRHNWPHCCDMKW-SSDOTTSWSA-N -1 3 175.228 0.727 10 0 ACAEHM Cc1c(C(=O)[O-])c2c(n1C)CNCC2 75121594 572823413 /nfs/dbraw/zinc/82/34/13/572823413.db2.gz NNHOWHHBPCVLJY-UHFFFAOYSA-N -1 3 194.234 0.677 10 0 ACAEHM CN1CCc2cc(C(=O)[O-])n(C)c2C1 75121600 572823428 /nfs/dbraw/zinc/82/34/28/572823428.db2.gz IKWLKJUIXPXYMF-UHFFFAOYSA-N -1 3 194.234 0.711 10 0 ACAEHM Nc1cc2c(cc1C(=O)[O-])OC[C@H]2N 713761715 572827126 /nfs/dbraw/zinc/82/71/26/572827126.db2.gz XGPBRAABRGNLKA-SSDOTTSWSA-N -1 3 194.190 0.359 10 0 ACAEHM CCc1c(C(=O)[O-])c2c(n1C)CNC2 75121589 572824482 /nfs/dbraw/zinc/82/44/82/572824482.db2.gz GRNZMCTXTBKRMM-UHFFFAOYSA-N -1 3 194.234 0.889 10 0 ACAEHM CCCCOC(=O)c1ncn[n-]1 307949714 572824930 /nfs/dbraw/zinc/82/49/30/572824930.db2.gz MTRVEYABNMAZGU-UHFFFAOYSA-N -1 3 169.184 0.762 10 0 ACAEHM CCCCOC(=O)c1nnc[n-]1 307949714 572824934 /nfs/dbraw/zinc/82/49/34/572824934.db2.gz MTRVEYABNMAZGU-UHFFFAOYSA-N -1 3 169.184 0.762 10 0 ACAEHM CCCCOC(=O)c1nc[n-]n1 307949714 572824938 /nfs/dbraw/zinc/82/49/38/572824938.db2.gz MTRVEYABNMAZGU-UHFFFAOYSA-N -1 3 169.184 0.762 10 0 ACAEHM CCCN(CC)CC(=O)[N-]OC 307950661 572825018 /nfs/dbraw/zinc/82/50/18/572825018.db2.gz NVOIJYQCXWTRCY-UHFFFAOYSA-N -1 3 174.244 0.396 10 0 ACAEHM Cc1cnc([C@H](N)CC(=O)[O-])cc1N 713761804 572825959 /nfs/dbraw/zinc/82/59/59/572825959.db2.gz XZYIQGWWFVNQRK-SSDOTTSWSA-N -1 3 195.222 0.447 10 0 ACAEHM Cc1cnc([C@@H](N)CC(=O)[O-])cc1N 713761811 572826498 /nfs/dbraw/zinc/82/64/98/572826498.db2.gz XZYIQGWWFVNQRK-ZETCQYMHSA-N -1 3 195.222 0.447 10 0 ACAEHM Nc1cc2c(cc1C(=O)[O-])OC[C@@H]2N 713761720 572827384 /nfs/dbraw/zinc/82/73/84/572827384.db2.gz XGPBRAABRGNLKA-ZETCQYMHSA-N -1 3 194.190 0.359 10 0 ACAEHM CC(C)(C)C1NC(=O)[N-]C1=O 198875724 572827555 /nfs/dbraw/zinc/82/75/55/572827555.db2.gz RQWXLSZHJXZCCB-UHFFFAOYSA-N -1 3 156.185 0.706 10 0 ACAEHM O=C([O-])C[C@H](O)CNCc1ccoc1 236553892 572831603 /nfs/dbraw/zinc/83/16/03/572831603.db2.gz ZOZKKZRMDGKADF-QMMMGPOBSA-N -1 3 199.206 0.205 10 0 ACAEHM N[C@H](COc1cccc(O)c1)C(=O)[O-] 238582061 572833409 /nfs/dbraw/zinc/83/34/09/572833409.db2.gz FSARTGJUJGTETG-MRVPVSSYSA-N -1 3 197.190 0.183 10 0 ACAEHM O=C([O-])[C@H](O)CCN1CC2(CCC2)C1 236557454 572835636 /nfs/dbraw/zinc/83/56/36/572835636.db2.gz OESJUNNMKOFJPD-MRVPVSSYSA-N -1 3 199.250 0.308 10 0 ACAEHM CN(C)CCc1c(C(=O)[O-])cnn1C 107140298 572835211 /nfs/dbraw/zinc/83/52/11/572835211.db2.gz CGWIRRNFPSNZRO-UHFFFAOYSA-N -1 3 197.238 0.222 10 0 ACAEHM CN(C)CCc1nn(C)cc1C(=O)[O-] 107140296 572836515 /nfs/dbraw/zinc/83/65/15/572836515.db2.gz PZBPGPUWNFFFGM-UHFFFAOYSA-N -1 3 197.238 0.222 10 0 ACAEHM C[C@@]1(c2cc[nH]c2)NC(=O)[N-]C1=O 71497676 572836697 /nfs/dbraw/zinc/83/66/97/572836697.db2.gz XLVDLJAKGQEVKU-QMMMGPOBSA-N -1 3 179.179 0.069 10 0 ACAEHM C[C@]1(c2cc[nH]c2)NC(=O)[N-]C1=O 71497679 572837583 /nfs/dbraw/zinc/83/75/83/572837583.db2.gz XLVDLJAKGQEVKU-MRVPVSSYSA-N -1 3 179.179 0.069 10 0 ACAEHM CC(C)O[N-]C(=O)CC[C@@H](C)O 393484642 572838902 /nfs/dbraw/zinc/83/89/02/572838902.db2.gz FHKLYKXOLZQKHW-SSDOTTSWSA-N -1 3 175.228 0.604 10 0 ACAEHM CN(C)CCc1cnoc1C(=O)[O-] 75394885 572838962 /nfs/dbraw/zinc/83/89/62/572838962.db2.gz REWQVSMIMKBAOV-UHFFFAOYSA-N -1 3 184.195 0.477 10 0 ACAEHM CC(C)O[N-]C(=O)CC[C@H](C)O 393484645 572839106 /nfs/dbraw/zinc/83/91/06/572839106.db2.gz FHKLYKXOLZQKHW-ZETCQYMHSA-N -1 3 175.228 0.604 10 0 ACAEHM CN(C)CCc1cnn(C)c1C(=O)[O-] 75395031 572839261 /nfs/dbraw/zinc/83/92/61/572839261.db2.gz BMXHEKKDPHNFAV-UHFFFAOYSA-N -1 3 197.238 0.222 10 0 ACAEHM Cc1ccc([O-])c(C[NH2+]CC(=O)[O-])n1 85972014 572839334 /nfs/dbraw/zinc/83/93/34/572839334.db2.gz SBDMCDCRTAUMLG-UHFFFAOYSA-N -1 3 196.206 0.270 10 0 ACAEHM CN(C)CCc1c[nH]nc1C(=O)[O-] 75395075 572839977 /nfs/dbraw/zinc/83/99/77/572839977.db2.gz BWORAQIWNKBVHV-UHFFFAOYSA-N -1 3 183.211 0.212 10 0 ACAEHM CN(C)CCc1cc(C(=O)[O-])on1 75405646 572840543 /nfs/dbraw/zinc/84/05/43/572840543.db2.gz MZEBOZAGVCJOLT-UHFFFAOYSA-N -1 3 184.195 0.477 10 0 ACAEHM Cc1noc(C(=O)[O-])c1CCN(C)C 75405056 572842381 /nfs/dbraw/zinc/84/23/81/572842381.db2.gz TXQZMLXCVJWZOU-UHFFFAOYSA-N -1 3 198.222 0.785 10 0 ACAEHM O=Cc1ncc(-c2cnco2)[n-]1 75408215 572842507 /nfs/dbraw/zinc/84/25/07/572842507.db2.gz WGYVLBFGIYUGSF-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM O=Cc1nc(-c2cnco2)c[n-]1 75408215 572842511 /nfs/dbraw/zinc/84/25/11/572842511.db2.gz WGYVLBFGIYUGSF-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM O=Cc1ncc(-c2ccon2)[n-]1 75408145 572843280 /nfs/dbraw/zinc/84/32/80/572843280.db2.gz OFDJQWMZCPDTLS-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM O=Cc1nc(-c2ccon2)c[n-]1 75408145 572843285 /nfs/dbraw/zinc/84/32/85/572843285.db2.gz OFDJQWMZCPDTLS-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM CCO[N-]C(=O)CCOC(C)=O 308149581 572843286 /nfs/dbraw/zinc/84/32/86/572843286.db2.gz MCJXSCBYSYZZQZ-UHFFFAOYSA-N -1 3 175.184 0.007 10 0 ACAEHM Cc1c(CCN(C)C)noc1C(=O)[O-] 75405152 572843658 /nfs/dbraw/zinc/84/36/58/572843658.db2.gz FFJSUEZIZKKHOH-UHFFFAOYSA-N -1 3 198.222 0.785 10 0 ACAEHM CCC(CC)(OC)[C@@H](N)C(=O)[O-] 307963360 572844263 /nfs/dbraw/zinc/84/42/63/572844263.db2.gz YYTQNDILIQONSL-LURJTMIESA-N -1 3 175.228 0.604 10 0 ACAEHM Cc1c(C(=O)[O-])n[nH]c1CCN(C)C 77587816 572846090 /nfs/dbraw/zinc/84/60/90/572846090.db2.gz QFKQSJSZIYTSFB-UHFFFAOYSA-N -1 3 197.238 0.520 10 0 ACAEHM CC(C)CO[N-]C(=O)C1CC(=O)C1 308151779 572846247 /nfs/dbraw/zinc/84/62/47/572846247.db2.gz OTAJZYSTJWASPG-UHFFFAOYSA-N -1 3 185.223 0.669 10 0 ACAEHM C/C=C\CS(=O)(=O)[N-]CC(F)F 307959123 572847497 /nfs/dbraw/zinc/84/74/97/572847497.db2.gz ULWKELFZEWPIIF-IHWYPQMZSA-N -1 3 199.222 0.747 10 0 ACAEHM CCO[N-]C(=O)C1(CCO)CC1 308152986 572847567 /nfs/dbraw/zinc/84/75/67/572847567.db2.gz NLUQXKIQBZTPFG-UHFFFAOYSA-N -1 3 173.212 0.217 10 0 ACAEHM Cc1[n-]c(C=O)cc1S(C)(=O)=O 75485309 572848767 /nfs/dbraw/zinc/84/87/67/572848767.db2.gz QADZOQVLNDCGTF-UHFFFAOYSA-N -1 3 187.220 0.539 10 0 ACAEHM Cc1[nH]c(CCN(C)C)nc1C(=O)[O-] 77588712 572850044 /nfs/dbraw/zinc/85/00/44/572850044.db2.gz RJQATTSONMMACB-UHFFFAOYSA-N -1 3 197.238 0.520 10 0 ACAEHM CCOCCN(C)C/C=C/C(=O)[O-] 87978281 572850199 /nfs/dbraw/zinc/85/01/99/572850199.db2.gz ZYIYVHTVYXBVEH-SNAWJCMRSA-N -1 3 187.239 0.596 10 0 ACAEHM CC(=O)c1[n-]ccc1S(C)(=O)=O 75483334 572850591 /nfs/dbraw/zinc/85/05/91/572850591.db2.gz HYVRJLZNOFLTNM-UHFFFAOYSA-N -1 3 187.220 0.621 10 0 ACAEHM Cc1nc(-n2[n-]c(N)cc2=O)oc1C 257584123 572852049 /nfs/dbraw/zinc/85/20/49/572852049.db2.gz AVTBIOJOXBVHTQ-UHFFFAOYSA-N -1 3 194.194 0.765 10 0 ACAEHM COc1c[n-]c2c(cc(N)n2C)c1=O 75512858 572852075 /nfs/dbraw/zinc/85/20/75/572852075.db2.gz VESUTFOPVGINQZ-UHFFFAOYSA-N -1 3 193.206 0.457 10 0 ACAEHM COc1c(C)[n-]c2[nH]c(N)cc2c1=O 75511071 572852666 /nfs/dbraw/zinc/85/26/66/572852666.db2.gz SGBFWPLOKHSISS-UHFFFAOYSA-N -1 3 193.206 0.755 10 0 ACAEHM C[C@@H](CNc1nccn1C)CC(=O)[O-] 87981027 572852977 /nfs/dbraw/zinc/85/29/77/572852977.db2.gz DCGLGMHOTACVEB-SSDOTTSWSA-N -1 3 197.238 0.943 10 0 ACAEHM C[C@H](CNc1nccn1C)CC(=O)[O-] 87981026 572853014 /nfs/dbraw/zinc/85/30/14/572853014.db2.gz DCGLGMHOTACVEB-ZETCQYMHSA-N -1 3 197.238 0.943 10 0 ACAEHM Cc1csc(-n2[n-]c(N)cc2=O)n1 257584124 572853628 /nfs/dbraw/zinc/85/36/28/572853628.db2.gz AWDZCOBKDCHEMD-UHFFFAOYSA-N -1 3 196.235 0.925 10 0 ACAEHM CCN(CC(=O)[N-]OC)CC1CC1 308145866 572853826 /nfs/dbraw/zinc/85/38/26/572853826.db2.gz AFAZVLPMYXRAAA-UHFFFAOYSA-N -1 3 186.255 0.396 10 0 ACAEHM [O-]c1ccc(CNCCF)nc1 307961359 572853882 /nfs/dbraw/zinc/85/38/82/572853882.db2.gz LSSWORBLYGUZRV-UHFFFAOYSA-N -1 3 170.187 0.846 10 0 ACAEHM COc1c[n-]c2[nH]c(C=O)cc2c1=O 75511057 572853893 /nfs/dbraw/zinc/85/38/93/572853893.db2.gz NUGQFDMVTIXJJQ-UHFFFAOYSA-N -1 3 192.174 0.677 10 0 ACAEHM O=c1[n-][nH]c(=S)n1CCCCF 307961242 572854011 /nfs/dbraw/zinc/85/40/11/572854011.db2.gz LNAYJOUBELNLPM-UHFFFAOYSA-N -1 3 191.231 0.610 10 0 ACAEHM CCCOC([O-])=NOCCOC 307962088 572854384 /nfs/dbraw/zinc/85/43/84/572854384.db2.gz MVANANZYGKVYBV-UHFFFAOYSA-N -1 3 177.200 0.701 10 0 ACAEHM CCCOC(=O)[N-]OCCOC 307962088 572854387 /nfs/dbraw/zinc/85/43/87/572854387.db2.gz MVANANZYGKVYBV-UHFFFAOYSA-N -1 3 177.200 0.701 10 0 ACAEHM C[C@@H]([N-]S(=O)(=O)C(F)F)C1CC1 307962179 572855625 /nfs/dbraw/zinc/85/56/25/572855625.db2.gz XZMSOJYATMVZNU-SCSAIBSYSA-N -1 3 199.222 0.927 10 0 ACAEHM CC=CCS(=O)(=O)c1nnc[n-]1 307962148 572855719 /nfs/dbraw/zinc/85/57/19/572855719.db2.gz XXKVXQHIAQLTAN-IHWYPQMZSA-N -1 3 187.224 0.155 10 0 ACAEHM Nc1sc2c(c1C(=O)[O-])CNCC2 75463990 572857028 /nfs/dbraw/zinc/85/70/28/572857028.db2.gz NVKRCXOSFSQFNC-UHFFFAOYSA-N -1 3 198.247 0.674 10 0 ACAEHM COC(C)(C)C[C@@H]1NC(=O)[N-]C1=O 234614669 572856482 /nfs/dbraw/zinc/85/64/82/572856482.db2.gz TYFAEACKSXZFEG-YFKPBYRVSA-N -1 3 186.211 0.010 10 0 ACAEHM CC(=O)c1nc(C)oc1[O-] 77260280 572856399 /nfs/dbraw/zinc/85/63/99/572856399.db2.gz QDOBOHWWXMCGAK-UHFFFAOYSA-N -1 3 141.126 0.891 10 0 ACAEHM C=C([O-])C1N=C(C)OC1=O 77260280 572856402 /nfs/dbraw/zinc/85/64/02/572856402.db2.gz QDOBOHWWXMCGAK-UHFFFAOYSA-N -1 3 141.126 0.891 10 0 ACAEHM COC1CN(CC(C)(C)C(=O)[O-])C1 308146914 572856922 /nfs/dbraw/zinc/85/69/22/572856922.db2.gz ONAWDMCEZKMPDD-UHFFFAOYSA-N -1 3 187.239 0.428 10 0 ACAEHM C[C@H]([N-]S(=O)(=O)C(F)F)C1CC1 307962178 572856928 /nfs/dbraw/zinc/85/69/28/572856928.db2.gz XZMSOJYATMVZNU-BYPYZUCNSA-N -1 3 199.222 0.927 10 0 ACAEHM Cc1[n-]c(=S)nc(N)c1O 75543058 572859352 /nfs/dbraw/zinc/85/93/52/572859352.db2.gz HNOWEPSQFDUDOO-UHFFFAOYSA-N -1 3 157.198 0.735 10 0 ACAEHM Nc1nc(COCC2CC2)cc(=O)[n-]1 238597428 572861079 /nfs/dbraw/zinc/86/10/79/572861079.db2.gz WOTOTOOFQKDLJD-UHFFFAOYSA-N -1 3 195.222 0.691 10 0 ACAEHM Cc1cc(=O)n(-c2cnc(CN)[nH]2)[n-]1 257585123 572861198 /nfs/dbraw/zinc/86/11/98/572861198.db2.gz KESIFKNIGSEJGQ-UHFFFAOYSA-N -1 3 193.210 0.068 10 0 ACAEHM Cc1cc(=O)n(-c2c[nH]c(CN)n2)[n-]1 257585123 572861200 /nfs/dbraw/zinc/86/12/00/572861200.db2.gz KESIFKNIGSEJGQ-UHFFFAOYSA-N -1 3 193.210 0.068 10 0 ACAEHM CCO[N-]C(=O)CC[C@@H](C)O 86086512 572861827 /nfs/dbraw/zinc/86/18/27/572861827.db2.gz YGEQCMLXPGVMJF-ZCFIWIBFSA-N -1 3 161.201 0.215 10 0 ACAEHM CCO[N-]C(=O)CC[C@H](C)O 86086513 572862119 /nfs/dbraw/zinc/86/21/19/572862119.db2.gz YGEQCMLXPGVMJF-LURJTMIESA-N -1 3 161.201 0.215 10 0 ACAEHM COC(C)(C)Cc1oc(N)nc1[O-] 234615815 572862786 /nfs/dbraw/zinc/86/27/86/572862786.db2.gz NVYMRSHJFCPGDH-YFKPBYRVSA-N -1 3 186.211 0.042 10 0 ACAEHM Cc1cc(-n2[n-]c(N)cc2=O)nn1C 257586229 572862886 /nfs/dbraw/zinc/86/28/86/572862886.db2.gz XTFCHFRSCOPEOL-UHFFFAOYSA-N -1 3 193.210 0.202 10 0 ACAEHM Cc1n[nH]cc1-c1o[n-]c(=O)c1N 257589588 572863034 /nfs/dbraw/zinc/86/30/34/572863034.db2.gz NDHZPEJILREEHC-UHFFFAOYSA-N -1 3 180.167 0.249 10 0 ACAEHM CNc1sc2[nH]ccc2c1[O-] 257589582 572863048 /nfs/dbraw/zinc/86/30/48/572863048.db2.gz MVXYPXOHKBEPGM-ZETCQYMHSA-N -1 3 168.221 0.849 10 0 ACAEHM Cc1cnc(-n2[n-]c(N)cc2=O)o1 257589707 572863068 /nfs/dbraw/zinc/86/30/68/572863068.db2.gz PHHGYHCOHOUUGE-UHFFFAOYSA-N -1 3 180.167 0.457 10 0 ACAEHM Cc1cnc(-n2[n-]c(N)cc2=O)s1 257586390 572863454 /nfs/dbraw/zinc/86/34/54/572863454.db2.gz ZLZYIFNFINKZQF-UHFFFAOYSA-N -1 3 196.235 0.925 10 0 ACAEHM Cc1cc(-n2[n-]c(N)cc2=O)no1 257589737 572863494 /nfs/dbraw/zinc/86/34/94/572863494.db2.gz SZDOUEHGPGVUHV-UHFFFAOYSA-N -1 3 180.167 0.457 10 0 ACAEHM Cc1c(C(=O)[O-])ccnc1N 71621206 572863527 /nfs/dbraw/zinc/86/35/27/572863527.db2.gz NRMYRVWIEKYQLZ-UHFFFAOYSA-N -1 3 152.153 0.670 10 0 ACAEHM Cc1c[nH]c(-c2nc(C=O)c[n-]2)n1 257589548 572864348 /nfs/dbraw/zinc/86/43/48/572864348.db2.gz ICZXVBMIDFODSR-UHFFFAOYSA-N -1 3 176.179 0.921 10 0 ACAEHM Cc1c[nH]nc1-c1o[n-]c(=O)c1N 257589495 572864960 /nfs/dbraw/zinc/86/49/60/572864960.db2.gz APNZAOLGMYBCTN-UHFFFAOYSA-N -1 3 180.167 0.249 10 0 ACAEHM Nc1cc(=O)n(-c2ncco2)[n-]1 257592493 572865021 /nfs/dbraw/zinc/86/50/21/572865021.db2.gz JJQZBZWYRKUOFG-UHFFFAOYSA-N -1 3 166.140 0.148 10 0 ACAEHM C[C@@](O)(CN)c1ccc(C(=O)[O-])o1 235380546 572867272 /nfs/dbraw/zinc/86/72/72/572867272.db2.gz JIXZXTRAOVXREU-MRVPVSSYSA-N -1 3 185.179 0.144 10 0 ACAEHM C[C@@H]1SCC[C@H]1NCc1nn[n-]n1 235373783 572867064 /nfs/dbraw/zinc/86/70/64/572867064.db2.gz HGAINQHHQVJZQN-NTSWFWBYSA-N -1 3 199.283 0.183 10 0 ACAEHM C[C@@H]1SCC[C@H]1NCc1nnn[n-]1 235373783 572867066 /nfs/dbraw/zinc/86/70/66/572867066.db2.gz HGAINQHHQVJZQN-NTSWFWBYSA-N -1 3 199.283 0.183 10 0 ACAEHM NCc1ccc(OCC(=O)[O-])nc1 308156115 572869693 /nfs/dbraw/zinc/86/96/93/572869693.db2.gz QQSAHUNBJOEHHY-UHFFFAOYSA-N -1 3 182.179 0.004 10 0 ACAEHM O=C([N-]OCCO)C1(CCF)CC1 308155933 572869881 /nfs/dbraw/zinc/86/98/81/572869881.db2.gz AVBNBKKTCWZZEE-UHFFFAOYSA-N -1 3 191.202 0.166 10 0 ACAEHM Cc1[n-]n(CCC(C)C)c(=O)c1CN 86109154 572871150 /nfs/dbraw/zinc/87/11/50/572871150.db2.gz MKAHLMOYBIAMLI-VIFPVBQESA-N -1 3 197.282 0.826 10 0 ACAEHM CCOC(=O)c1c[nH]c(=O)c([O-])c1 75576180 572870210 /nfs/dbraw/zinc/87/02/10/572870210.db2.gz WULFPEGFLCJUTC-UHFFFAOYSA-N -1 3 183.163 0.670 10 0 ACAEHM CCC(CC)n1[n-]c(C)c(CN)c1=O 86109113 572870497 /nfs/dbraw/zinc/87/04/97/572870497.db2.gz GGPOJKCYJUJDBZ-VIFPVBQESA-N -1 3 197.282 0.968 10 0 ACAEHM CCCCn1[n-]c(C)c(CN)c1=O 86109097 572870711 /nfs/dbraw/zinc/87/07/11/572870711.db2.gz QZSPFDBMORVDOI-QMMMGPOBSA-N -1 3 183.255 0.580 10 0 ACAEHM COC(=O)c1cc(C(=O)C=O)c[n-]1 75570395 572870964 /nfs/dbraw/zinc/87/09/64/572870964.db2.gz QZSCYYRUJJDVQJ-UHFFFAOYSA-N -1 3 181.147 0.183 10 0 ACAEHM N[C@H](c1cc(C(=O)[O-])n[nH]1)C1CC1 77597608 572871587 /nfs/dbraw/zinc/87/15/87/572871587.db2.gz HIBSNYHDYXUGNV-ZETCQYMHSA-N -1 3 181.195 0.518 10 0 ACAEHM CCC[C@H](C(=O)[N-]OC)N(C)C 307967392 572871769 /nfs/dbraw/zinc/87/17/69/572871769.db2.gz DAXQACCHBJTGNZ-SSDOTTSWSA-N -1 3 174.244 0.394 10 0 ACAEHM N[C@@H](c1cc(C(=O)[O-])n[nH]1)C1CC1 77597606 572871937 /nfs/dbraw/zinc/87/19/37/572871937.db2.gz HIBSNYHDYXUGNV-SSDOTTSWSA-N -1 3 181.195 0.518 10 0 ACAEHM CCC[C@@H](C(=O)[N-]OC)N(C)C 307967393 572873110 /nfs/dbraw/zinc/87/31/10/572873110.db2.gz DAXQACCHBJTGNZ-ZETCQYMHSA-N -1 3 174.244 0.394 10 0 ACAEHM Cc1ncnc2oc(C(=O)[O-])c(N)c12 75522032 572874740 /nfs/dbraw/zinc/87/47/40/572874740.db2.gz CVWQNTRUCLWQFS-UHFFFAOYSA-N -1 3 193.162 0.812 10 0 ACAEHM CN1CCC[C@H]1CN/C=C\C(=O)[O-] 308160966 572874821 /nfs/dbraw/zinc/87/48/21/572874821.db2.gz ZKMBBROELUPSPY-LGYSABEFSA-N -1 3 184.239 0.269 10 0 ACAEHM CN(C)CCc1cc(C(=O)[O-])n(C)n1 77605970 572875958 /nfs/dbraw/zinc/87/59/58/572875958.db2.gz OOUPQMFFYXZTQT-UHFFFAOYSA-N -1 3 197.238 0.222 10 0 ACAEHM Nc1c(C(=O)[O-])oc2ncncc12 75522074 572876069 /nfs/dbraw/zinc/87/60/69/572876069.db2.gz FBRBRFLRBBQWAJ-UHFFFAOYSA-N -1 3 179.135 0.503 10 0 ACAEHM CN1CCC[C@@H]1CN/C=C\C(=O)[O-] 308160967 572876184 /nfs/dbraw/zinc/87/61/84/572876184.db2.gz ZKMBBROELUPSPY-PULIVWKDSA-N -1 3 184.239 0.269 10 0 ACAEHM CCCC(=O)[N-]OCCCOC 307971336 572877666 /nfs/dbraw/zinc/87/76/66/572877666.db2.gz HJOOOJBVKGBPJT-UHFFFAOYSA-N -1 3 175.228 0.871 10 0 ACAEHM O=C([O-])[C@H](NC1CC1)c1ccncc1 77276795 572877852 /nfs/dbraw/zinc/87/78/52/572877852.db2.gz MQVKIHGEQNXJBW-SECBINFHSA-N -1 3 192.218 0.959 10 0 ACAEHM COCCCO[N-]C(=O)C(C)C 307971290 572879355 /nfs/dbraw/zinc/87/93/55/572879355.db2.gz HHGGMKKWVGWEIS-UHFFFAOYSA-N -1 3 175.228 0.727 10 0 ACAEHM O=C([O-])[C@H](NC1CC1)c1ccccn1 77276790 572879593 /nfs/dbraw/zinc/87/95/93/572879593.db2.gz PMTCKSMDZREJOU-SECBINFHSA-N -1 3 192.218 0.959 10 0 ACAEHM O=C([O-])[C@@H](NC1CC1)c1ccccn1 77276785 572879620 /nfs/dbraw/zinc/87/96/20/572879620.db2.gz PMTCKSMDZREJOU-VIFPVBQESA-N -1 3 192.218 0.959 10 0 ACAEHM CCO[N-]C(=O)[C@H](C1CC1)N(C)C 308158671 572881731 /nfs/dbraw/zinc/88/17/31/572881731.db2.gz CICZVOVGVBGDBQ-QMMMGPOBSA-N -1 3 186.255 0.394 10 0 ACAEHM CCOC([O-])=NOCCCOC 307972540 572881886 /nfs/dbraw/zinc/88/18/86/572881886.db2.gz ICWPOIDMCIMNIZ-UHFFFAOYSA-N -1 3 177.200 0.701 10 0 ACAEHM CCOC(=O)[N-]OCCCOC 307972540 572881889 /nfs/dbraw/zinc/88/18/89/572881889.db2.gz ICWPOIDMCIMNIZ-UHFFFAOYSA-N -1 3 177.200 0.701 10 0 ACAEHM CC[C@@H](C)ONC(=O)c1c[n-]nn1 308167507 572886543 /nfs/dbraw/zinc/88/65/43/572886543.db2.gz AGVRSQZHWSEPFF-RXMQYKEDSA-N -1 3 184.199 0.265 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cocn1 75615279 572886623 /nfs/dbraw/zinc/88/66/23/572886623.db2.gz AHTZWKUBQVYBKR-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM Cc1cnc(-c2n[n-]nc2C=O)o1 75616791 572887108 /nfs/dbraw/zinc/88/71/08/572887108.db2.gz OVNVCIYDDOZIKS-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC(C)[C@@H](N)c1cc(C(=O)[O-])n[nH]1 77598371 572883356 /nfs/dbraw/zinc/88/33/56/572883356.db2.gz GQHVTXAVCISTFE-SSDOTTSWSA-N -1 3 183.211 0.764 10 0 ACAEHM O=Cc1n[n-]nc1-c1c[nH]cn1 75616694 572887297 /nfs/dbraw/zinc/88/72/97/572887297.db2.gz VREZYLGEQLECQU-UHFFFAOYSA-N -1 3 163.140 0.007 10 0 ACAEHM CN(C)CCc1ncoc1C(=O)[O-] 75600600 572883557 /nfs/dbraw/zinc/88/35/57/572883557.db2.gz QIIIOWQRHAKWLN-UHFFFAOYSA-N -1 3 184.195 0.477 10 0 ACAEHM C[C@@H](N)c1cc(C(=O)[O-])n[nH]1 77598358 572883588 /nfs/dbraw/zinc/88/35/88/572883588.db2.gz KWVAHRBJSPQZIJ-GSVOUGTGSA-N -1 3 155.157 0.128 10 0 ACAEHM Cn1cnc(-c2n[n-]nc2C=O)c1 75616705 572887923 /nfs/dbraw/zinc/88/79/23/572887923.db2.gz OSHUUFHXRDQCNV-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM CC[C@H](C)ONC(=O)c1cnn[n-]1 308167509 572887407 /nfs/dbraw/zinc/88/74/07/572887407.db2.gz AGVRSQZHWSEPFF-YFKPBYRVSA-N -1 3 184.199 0.265 10 0 ACAEHM CC[C@H](C)ONC(=O)c1cn[n-]n1 308167509 572887409 /nfs/dbraw/zinc/88/74/09/572887409.db2.gz AGVRSQZHWSEPFF-YFKPBYRVSA-N -1 3 184.199 0.265 10 0 ACAEHM CC[C@H](N)c1cc(C(=O)[O-])n[nH]1 77598361 572883953 /nfs/dbraw/zinc/88/39/53/572883953.db2.gz RXKCTOYMRQLXFG-BYPYZUCNSA-N -1 3 169.184 0.518 10 0 ACAEHM C[C@H](N)c1cc(C(=O)[O-])n[nH]1 77598354 572884306 /nfs/dbraw/zinc/88/43/06/572884306.db2.gz KWVAHRBJSPQZIJ-VKHMYHEASA-N -1 3 155.157 0.128 10 0 ACAEHM Cc1nsnc1-c1[n-]nnc1C=O 75616846 572885633 /nfs/dbraw/zinc/88/56/33/572885633.db2.gz AUBMIAKJEGOESO-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM Cc1nsnc1-c1nn[n-]c1C=O 75616846 572885638 /nfs/dbraw/zinc/88/56/38/572885638.db2.gz AUBMIAKJEGOESO-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM Cc1nsnc1-c1n[n-]nc1C=O 75616846 572885642 /nfs/dbraw/zinc/88/56/42/572885642.db2.gz AUBMIAKJEGOESO-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM O=Cc1nn[n-]c1-c1cscn1 75616762 572885735 /nfs/dbraw/zinc/88/57/35/572885735.db2.gz GNLQYTIKNUQSCM-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1[n-]nnc1-c1cscn1 75616762 572885739 /nfs/dbraw/zinc/88/57/39/572885739.db2.gz GNLQYTIKNUQSCM-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1n[n-]nc1-c1cscn1 75616762 572885746 /nfs/dbraw/zinc/88/57/46/572885746.db2.gz GNLQYTIKNUQSCM-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM Cc1ccncc1-c1n[n-]nc1C=O 75616959 572888235 /nfs/dbraw/zinc/88/82/35/572888235.db2.gz FOWSVALPPGNSIO-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM Cc1cnc(-c2[n-]nnc2C=O)cn1 75617025 572885890 /nfs/dbraw/zinc/88/58/90/572885890.db2.gz UVOAWSADBSPBTD-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1cnc(-c2nn[n-]c2C=O)cn1 75617025 572885892 /nfs/dbraw/zinc/88/58/92/572885892.db2.gz UVOAWSADBSPBTD-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1cnc(-c2n[n-]nc2C=O)cn1 75617025 572885895 /nfs/dbraw/zinc/88/58/95/572885895.db2.gz UVOAWSADBSPBTD-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM O=Cc1nn[n-]c1-c1cc[nH]n1 75616596 572885902 /nfs/dbraw/zinc/88/59/02/572885902.db2.gz RVKFMKRTFBFFAH-UHFFFAOYSA-N -1 3 163.140 0.007 10 0 ACAEHM O=Cc1[n-]nnc1-c1cc[nH]n1 75616596 572885906 /nfs/dbraw/zinc/88/59/06/572885906.db2.gz RVKFMKRTFBFFAH-UHFFFAOYSA-N -1 3 163.140 0.007 10 0 ACAEHM O=Cc1n[n-]nc1-c1cc[nH]n1 75616596 572885910 /nfs/dbraw/zinc/88/59/10/572885910.db2.gz RVKFMKRTFBFFAH-UHFFFAOYSA-N -1 3 163.140 0.007 10 0 ACAEHM Cc1ccnc(-c2[n-]nnc2C=O)c1 75616947 572885922 /nfs/dbraw/zinc/88/59/22/572885922.db2.gz CQALHRJEKSFQFF-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM Cc1ccnc(-c2nn[n-]c2C=O)c1 75616947 572885924 /nfs/dbraw/zinc/88/59/24/572885924.db2.gz CQALHRJEKSFQFF-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM Cc1ccnc(-c2n[n-]nc2C=O)c1 75616947 572885927 /nfs/dbraw/zinc/88/59/27/572885927.db2.gz CQALHRJEKSFQFF-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ocnc1C 75615297 572885953 /nfs/dbraw/zinc/88/59/53/572885953.db2.gz ANTTWVADPDBMCD-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ocnc1C 75615297 572885957 /nfs/dbraw/zinc/88/59/57/572885957.db2.gz ANTTWVADPDBMCD-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ocnc1C 75615297 572885960 /nfs/dbraw/zinc/88/59/60/572885960.db2.gz ANTTWVADPDBMCD-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM Cc1c(-c2n[n-]nc2C=O)cnn1C 75617156 572885976 /nfs/dbraw/zinc/88/59/76/572885976.db2.gz UMOHYBDTMGIDBW-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ncsn1 75615321 572885986 /nfs/dbraw/zinc/88/59/86/572885986.db2.gz DSJPZBQFJBBLLE-UHFFFAOYSA-N -1 3 195.207 0.526 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ncsn1 75615321 572885989 /nfs/dbraw/zinc/88/59/89/572885989.db2.gz DSJPZBQFJBBLLE-UHFFFAOYSA-N -1 3 195.207 0.526 10 0 ACAEHM Cc1n[nH]c(C)c1-c1n[n-]nc1C=O 75617159 572885997 /nfs/dbraw/zinc/88/59/97/572885997.db2.gz YIRUCOPHKZOQQV-UHFFFAOYSA-N -1 3 191.194 0.624 10 0 ACAEHM Cc1oncc1-c1[n-]nnc1C=O 75616569 572886010 /nfs/dbraw/zinc/88/60/10/572886010.db2.gz XTVURKOVLBEFGW-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1oncc1-c1nn[n-]c1C=O 75616569 572886012 /nfs/dbraw/zinc/88/60/12/572886012.db2.gz XTVURKOVLBEFGW-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1oncc1-c1n[n-]nc1C=O 75616569 572886013 /nfs/dbraw/zinc/88/60/13/572886013.db2.gz XTVURKOVLBEFGW-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM O=Cc1n[n-]nc1-c1cccnc1 75617504 572886023 /nfs/dbraw/zinc/88/60/23/572886023.db2.gz NVMKNTYHJXOTFL-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1nn[n-]c1-c1ncsn1 75616832 572886087 /nfs/dbraw/zinc/88/60/87/572886087.db2.gz HPHWNIVQXLHPSD-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM O=Cc1[n-]nnc1-c1ncsn1 75616832 572886090 /nfs/dbraw/zinc/88/60/90/572886090.db2.gz HPHWNIVQXLHPSD-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM O=Cc1n[n-]nc1-c1ncsn1 75616832 572886095 /nfs/dbraw/zinc/88/60/95/572886095.db2.gz HPHWNIVQXLHPSD-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM Cc1cc(-c2[n-]nnc2C=O)no1 75616592 572886146 /nfs/dbraw/zinc/88/61/46/572886146.db2.gz XYIXTLPJPDYTEV-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1cc(-c2nn[n-]c2C=O)no1 75616592 572886149 /nfs/dbraw/zinc/88/61/49/572886149.db2.gz XYIXTLPJPDYTEV-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1cc(-c2n[n-]nc2C=O)no1 75616592 572886153 /nfs/dbraw/zinc/88/61/53/572886153.db2.gz XYIXTLPJPDYTEV-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1c[nH]cn1 75615159 572886218 /nfs/dbraw/zinc/88/62/18/572886218.db2.gz GZALFDOOABORLT-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1c[nH]cn1 75615159 572886221 /nfs/dbraw/zinc/88/62/21/572886221.db2.gz GZALFDOOABORLT-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1c[nH]cn1 75615159 572886225 /nfs/dbraw/zinc/88/62/25/572886225.db2.gz GZALFDOOABORLT-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cnn(C)c1 75615083 572886350 /nfs/dbraw/zinc/88/63/50/572886350.db2.gz VUTQNIFDSCVLDU-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM Cc1ncc(-c2[n-]nnc2C=O)o1 75616799 572886367 /nfs/dbraw/zinc/88/63/67/572886367.db2.gz HALUBQNXEKSUDY-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1ncc(-c2nn[n-]c2C=O)o1 75616799 572886372 /nfs/dbraw/zinc/88/63/72/572886372.db2.gz HALUBQNXEKSUDY-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1ncc(-c2n[n-]nc2C=O)o1 75616799 572886375 /nfs/dbraw/zinc/88/63/75/572886375.db2.gz HALUBQNXEKSUDY-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CSCCCC(=O)[N-]OCCO 308166431 572886457 /nfs/dbraw/zinc/88/64/57/572886457.db2.gz UWWWOVUCIVSZFG-UHFFFAOYSA-N -1 3 193.268 0.170 10 0 ACAEHM CC[C@@H](C)ONC(=O)c1cnn[n-]1 308167507 572886548 /nfs/dbraw/zinc/88/65/48/572886548.db2.gz AGVRSQZHWSEPFF-RXMQYKEDSA-N -1 3 184.199 0.265 10 0 ACAEHM O=Cc1nn[n-]c1-c1cnccn1 75617014 572886549 /nfs/dbraw/zinc/88/65/49/572886549.db2.gz MPAKFLVZQWWPKC-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM CC[C@@H](C)ONC(=O)c1cn[n-]n1 308167507 572886552 /nfs/dbraw/zinc/88/65/52/572886552.db2.gz AGVRSQZHWSEPFF-RXMQYKEDSA-N -1 3 184.199 0.265 10 0 ACAEHM O=Cc1[n-]nnc1-c1cnccn1 75617014 572886553 /nfs/dbraw/zinc/88/65/53/572886553.db2.gz MPAKFLVZQWWPKC-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM O=Cc1n[n-]nc1-c1cnccn1 75617014 572886557 /nfs/dbraw/zinc/88/65/57/572886557.db2.gz MPAKFLVZQWWPKC-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM O=Cc1nn[n-]c1-c1ccon1 75616578 572886599 /nfs/dbraw/zinc/88/65/99/572886599.db2.gz BVNXWGQVTWWARE-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cocn1 75615279 572886626 /nfs/dbraw/zinc/88/66/26/572886626.db2.gz AHTZWKUBQVYBKR-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM O=Cc1[n-]nnc1-c1ccon1 75616578 572886602 /nfs/dbraw/zinc/88/66/02/572886602.db2.gz BVNXWGQVTWWARE-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1n[n-]nc1-c1ccon1 75616578 572886608 /nfs/dbraw/zinc/88/66/08/572886608.db2.gz BVNXWGQVTWWARE-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cocn1 75615279 572886618 /nfs/dbraw/zinc/88/66/18/572886618.db2.gz AHTZWKUBQVYBKR-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ncco1 75615272 572886638 /nfs/dbraw/zinc/88/66/38/572886638.db2.gz DWETZGSIDIULOP-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ncco1 75615272 572886643 /nfs/dbraw/zinc/88/66/43/572886643.db2.gz DWETZGSIDIULOP-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM O=Cc1nn[n-]c1-c1cocn1 75616788 572886662 /nfs/dbraw/zinc/88/66/62/572886662.db2.gz OECYYAUKDVIUFB-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1[n-]nnc1-c1cocn1 75616788 572886668 /nfs/dbraw/zinc/88/66/68/572886668.db2.gz OECYYAUKDVIUFB-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1n[n-]nc1-c1cocn1 75616788 572886671 /nfs/dbraw/zinc/88/66/71/572886671.db2.gz OECYYAUKDVIUFB-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM Cc1nsc(-c2[n-]nnc2C=O)n1 75616842 572886682 /nfs/dbraw/zinc/88/66/82/572886682.db2.gz YNPTYPAINWJCGU-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM Cc1nsc(-c2nn[n-]c2C=O)n1 75616842 572886685 /nfs/dbraw/zinc/88/66/85/572886685.db2.gz YNPTYPAINWJCGU-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM Cc1nsc(-c2n[n-]nc2C=O)n1 75616842 572886689 /nfs/dbraw/zinc/88/66/89/572886689.db2.gz YNPTYPAINWJCGU-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM O=Cc1nn[n-]c1-c1cnco1 75616784 572886730 /nfs/dbraw/zinc/88/67/30/572886730.db2.gz FBVGYPJPANKIQQ-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1[n-]nnc1-c1cnco1 75616784 572886733 /nfs/dbraw/zinc/88/67/33/572886733.db2.gz FBVGYPJPANKIQQ-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1n[n-]nc1-c1cnco1 75616784 572886739 /nfs/dbraw/zinc/88/67/39/572886739.db2.gz FBVGYPJPANKIQQ-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM Cc1nocc1-c1[n-]nnc1C=O 75616572 572886768 /nfs/dbraw/zinc/88/67/68/572886768.db2.gz KQRSHWZJTBPKFZ-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1nocc1-c1nn[n-]c1C=O 75616572 572886772 /nfs/dbraw/zinc/88/67/72/572886772.db2.gz KQRSHWZJTBPKFZ-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1nocc1-c1n[n-]nc1C=O 75616572 572886776 /nfs/dbraw/zinc/88/67/76/572886776.db2.gz KQRSHWZJTBPKFZ-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1conc1C 75615054 572886838 /nfs/dbraw/zinc/88/68/38/572886838.db2.gz ANCMPMKYMKFVBN-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1conc1C 75615054 572886842 /nfs/dbraw/zinc/88/68/42/572886842.db2.gz ANCMPMKYMKFVBN-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1conc1C 75615054 572886847 /nfs/dbraw/zinc/88/68/47/572886847.db2.gz ANCMPMKYMKFVBN-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ccnn1C 75615089 572886854 /nfs/dbraw/zinc/88/68/54/572886854.db2.gz BRCGESRKZDWVIO-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ncc(C)o1 75615284 572886865 /nfs/dbraw/zinc/88/68/65/572886865.db2.gz XHBWPNPBZATERL-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ncc(C)o1 75615284 572886869 /nfs/dbraw/zinc/88/68/69/572886869.db2.gz XHBWPNPBZATERL-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM Cc1nccc(-c2[n-]nnc2C=O)n1 75617051 572886888 /nfs/dbraw/zinc/88/68/88/572886888.db2.gz LSWBJZLRRKKWLB-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1nccc(-c2nn[n-]c2C=O)n1 75617051 572886890 /nfs/dbraw/zinc/88/68/90/572886890.db2.gz LSWBJZLRRKKWLB-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1nccc(-c2n[n-]nc2C=O)n1 75617051 572886893 /nfs/dbraw/zinc/88/68/93/572886893.db2.gz LSWBJZLRRKKWLB-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1nc(-c2[n-]nnc2C=O)ns1 75616844 572886970 /nfs/dbraw/zinc/88/69/70/572886970.db2.gz DHRQNDPGZCPQMP-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM Cc1nc(-c2nn[n-]c2C=O)ns1 75616844 572886973 /nfs/dbraw/zinc/88/69/73/572886973.db2.gz DHRQNDPGZCPQMP-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM Cc1nc(-c2n[n-]nc2C=O)ns1 75616844 572886976 /nfs/dbraw/zinc/88/69/76/572886976.db2.gz DHRQNDPGZCPQMP-UHFFFAOYSA-N -1 3 195.207 0.444 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cnccn1 75615498 572887008 /nfs/dbraw/zinc/88/70/08/572887008.db2.gz HVXUVCUXIOIPFG-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cnccn1 75615498 572887011 /nfs/dbraw/zinc/88/70/11/572887011.db2.gz HVXUVCUXIOIPFG-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cnccn1 75615498 572887014 /nfs/dbraw/zinc/88/70/14/572887014.db2.gz HVXUVCUXIOIPFG-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM O=Cc1nn[n-]c1-c1ccsn1 75616851 572887040 /nfs/dbraw/zinc/88/70/40/572887040.db2.gz QFVKPTXLCLVOFV-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1[n-]nnc1-c1ccsn1 75616851 572887041 /nfs/dbraw/zinc/88/70/41/572887041.db2.gz QFVKPTXLCLVOFV-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1n[n-]nc1-c1ccsn1 75616851 572887043 /nfs/dbraw/zinc/88/70/43/572887043.db2.gz QFVKPTXLCLVOFV-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM Cc1cnc(-c2[n-]nnc2C=O)o1 75616791 572887104 /nfs/dbraw/zinc/88/71/04/572887104.db2.gz OVNVCIYDDOZIKS-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1cnc(-c2nn[n-]c2C=O)o1 75616791 572887106 /nfs/dbraw/zinc/88/71/06/572887106.db2.gz OVNVCIYDDOZIKS-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM O=Cc1nn[n-]c1-c1ccncn1 75617049 572887087 /nfs/dbraw/zinc/88/70/87/572887087.db2.gz FDGUGNUJWMYIKL-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM O=Cc1[n-]nnc1-c1ccncn1 75617049 572887089 /nfs/dbraw/zinc/88/70/89/572887089.db2.gz FDGUGNUJWMYIKL-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM O=Cc1n[n-]nc1-c1ccncn1 75617049 572887091 /nfs/dbraw/zinc/88/70/91/572887091.db2.gz FDGUGNUJWMYIKL-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1c[nH]nc1C 75615618 572887147 /nfs/dbraw/zinc/88/71/47/572887147.db2.gz IRDCAWSQMHPENW-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cnoc1C 75615051 572887161 /nfs/dbraw/zinc/88/71/61/572887161.db2.gz KSJMDYMSQMGFTR-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cnoc1C 75615051 572887164 /nfs/dbraw/zinc/88/71/64/572887164.db2.gz KSJMDYMSQMGFTR-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cnoc1C 75615051 572887166 /nfs/dbraw/zinc/88/71/66/572887166.db2.gz KSJMDYMSQMGFTR-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cn[nH]c1 75615076 572887193 /nfs/dbraw/zinc/88/71/93/572887193.db2.gz CNXSHBGZHNBCCG-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM Cc1nc(-c2[n-]nnc2C=O)co1 75616809 572887216 /nfs/dbraw/zinc/88/72/16/572887216.db2.gz GQPCKNCVXLCRHO-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1nc(-c2nn[n-]c2C=O)co1 75616809 572887219 /nfs/dbraw/zinc/88/72/19/572887219.db2.gz GQPCKNCVXLCRHO-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1nc(-c2n[n-]nc2C=O)co1 75616809 572887223 /nfs/dbraw/zinc/88/72/23/572887223.db2.gz GQPCKNCVXLCRHO-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM O=Cc1nn[n-]c1-c1c[nH]cn1 75616694 572887290 /nfs/dbraw/zinc/88/72/90/572887290.db2.gz VREZYLGEQLECQU-UHFFFAOYSA-N -1 3 163.140 0.007 10 0 ACAEHM O=Cc1[n-]nnc1-c1c[nH]cn1 75616694 572887294 /nfs/dbraw/zinc/88/72/94/572887294.db2.gz VREZYLGEQLECQU-UHFFFAOYSA-N -1 3 163.140 0.007 10 0 ACAEHM Cc1cc(-c2[n-]nnc2C=O)on1 75616584 572887365 /nfs/dbraw/zinc/88/73/65/572887365.db2.gz DYISAZXXTLAYPC-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cc[nH]n1 75615074 572887323 /nfs/dbraw/zinc/88/73/23/572887323.db2.gz FTLDWBVQWYVBJA-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cc[nH]n1 75615074 572887325 /nfs/dbraw/zinc/88/73/25/572887325.db2.gz FTLDWBVQWYVBJA-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cc[nH]n1 75615074 572887328 /nfs/dbraw/zinc/88/73/28/572887328.db2.gz FTLDWBVQWYVBJA-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM O=Cc1nn[n-]c1-c1cncs1 75616758 572887339 /nfs/dbraw/zinc/88/73/39/572887339.db2.gz CMVFOZCXZWKJPP-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1[n-]nnc1-c1cncs1 75616758 572887342 /nfs/dbraw/zinc/88/73/42/572887342.db2.gz CMVFOZCXZWKJPP-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1n[n-]nc1-c1cncs1 75616758 572887344 /nfs/dbraw/zinc/88/73/44/572887344.db2.gz CMVFOZCXZWKJPP-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM CC[C@H](C)ONC(=O)c1c[n-]nn1 308167509 572887404 /nfs/dbraw/zinc/88/74/04/572887404.db2.gz AGVRSQZHWSEPFF-YFKPBYRVSA-N -1 3 184.199 0.265 10 0 ACAEHM Cc1cc(-c2nn[n-]c2C=O)on1 75616584 572887368 /nfs/dbraw/zinc/88/73/68/572887368.db2.gz DYISAZXXTLAYPC-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1cc(-c2n[n-]nc2C=O)on1 75616584 572887371 /nfs/dbraw/zinc/88/73/71/572887371.db2.gz DYISAZXXTLAYPC-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1nccn1C 75615174 572887514 /nfs/dbraw/zinc/88/75/14/572887514.db2.gz CQYPJQVXYSSNLA-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1nccn1C 75615174 572887519 /nfs/dbraw/zinc/88/75/19/572887519.db2.gz CQYPJQVXYSSNLA-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1nccn1C 75615174 572887523 /nfs/dbraw/zinc/88/75/23/572887523.db2.gz CQYPJQVXYSSNLA-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM Cc1cc(-c2n[n-]nc2C=O)n(C)n1 75617120 572887550 /nfs/dbraw/zinc/88/75/50/572887550.db2.gz JPYXSPDQXLGQBY-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1noc(C)n1 75615313 572887715 /nfs/dbraw/zinc/88/77/15/572887715.db2.gz JWAGSRUAQHGQHS-UHFFFAOYSA-N -1 3 193.166 0.366 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1noc(C)n1 75615313 572887716 /nfs/dbraw/zinc/88/77/16/572887716.db2.gz JWAGSRUAQHGQHS-UHFFFAOYSA-N -1 3 193.166 0.366 10 0 ACAEHM Cc1cn(C)nc1-c1[n-]nnc1C=O 75617143 572887726 /nfs/dbraw/zinc/88/77/26/572887726.db2.gz YNWSFMPGCUSCQV-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1cn(C)nc1-c1nn[n-]c1C=O 75617143 572887729 /nfs/dbraw/zinc/88/77/29/572887729.db2.gz YNWSFMPGCUSCQV-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1cn(C)nc1-c1n[n-]nc1C=O 75617143 572887733 /nfs/dbraw/zinc/88/77/33/572887733.db2.gz YNWSFMPGCUSCQV-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1coc(-c2[n-]nnc2C=O)n1 75616793 572887746 /nfs/dbraw/zinc/88/77/46/572887746.db2.gz HPVDCFFFXHPQOB-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1coc(-c2nn[n-]c2C=O)n1 75616793 572887752 /nfs/dbraw/zinc/88/77/52/572887752.db2.gz HPVDCFFFXHPQOB-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM O=Cc1n[n-]nc1-c1cn[nH]c1 75616600 572887848 /nfs/dbraw/zinc/88/78/48/572887848.db2.gz SJZOCUSAKSNLPU-UHFFFAOYSA-N -1 3 163.140 0.007 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ccn(C)n1 75615081 572887892 /nfs/dbraw/zinc/88/78/92/572887892.db2.gz FNPJPZXNSWCEAL-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ccn(C)n1 75615081 572887895 /nfs/dbraw/zinc/88/78/95/572887895.db2.gz FNPJPZXNSWCEAL-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ccn(C)n1 75615081 572887898 /nfs/dbraw/zinc/88/78/98/572887898.db2.gz FNPJPZXNSWCEAL-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM Cn1ccc(-c2[n-]nnc2C=O)n1 75616605 572887903 /nfs/dbraw/zinc/88/79/03/572887903.db2.gz BWLZDJGKVWYESK-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM Cn1ccc(-c2nn[n-]c2C=O)n1 75616605 572887906 /nfs/dbraw/zinc/88/79/06/572887906.db2.gz BWLZDJGKVWYESK-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM Cn1ccc(-c2n[n-]nc2C=O)n1 75616605 572887908 /nfs/dbraw/zinc/88/79/08/572887908.db2.gz BWLZDJGKVWYESK-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM Cn1cnc(-c2[n-]nnc2C=O)c1 75616705 572887919 /nfs/dbraw/zinc/88/79/19/572887919.db2.gz OSHUUFHXRDQCNV-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM Cn1cnc(-c2nn[n-]c2C=O)c1 75616705 572887922 /nfs/dbraw/zinc/88/79/22/572887922.db2.gz OSHUUFHXRDQCNV-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM Cc1ocnc1-c1[n-]nnc1C=O 75616804 572887929 /nfs/dbraw/zinc/88/79/29/572887929.db2.gz VOCUFSSCSBCVFL-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1ocnc1-c1nn[n-]c1C=O 75616804 572887930 /nfs/dbraw/zinc/88/79/30/572887930.db2.gz VOCUFSSCSBCVFL-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM Cc1ocnc1-c1n[n-]nc1C=O 75616804 572887932 /nfs/dbraw/zinc/88/79/32/572887932.db2.gz VOCUFSSCSBCVFL-UHFFFAOYSA-N -1 3 178.151 0.581 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cnoc1 75615058 572887941 /nfs/dbraw/zinc/88/79/41/572887941.db2.gz CGAKUCREVCUJQQ-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cnoc1 75615058 572887944 /nfs/dbraw/zinc/88/79/44/572887944.db2.gz CGAKUCREVCUJQQ-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cnoc1 75615058 572887947 /nfs/dbraw/zinc/88/79/47/572887947.db2.gz CGAKUCREVCUJQQ-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM Cc1[nH]nc(-c2[n-]nnc2C=O)c1C 75617134 572887955 /nfs/dbraw/zinc/88/79/55/572887955.db2.gz OFAXQSQETPOOAI-UHFFFAOYSA-N -1 3 191.194 0.624 10 0 ACAEHM Cc1[nH]nc(-c2nn[n-]c2C=O)c1C 75617134 572887957 /nfs/dbraw/zinc/88/79/57/572887957.db2.gz OFAXQSQETPOOAI-UHFFFAOYSA-N -1 3 191.194 0.624 10 0 ACAEHM Cc1[nH]nc(-c2n[n-]nc2C=O)c1C 75617134 572887959 /nfs/dbraw/zinc/88/79/59/572887959.db2.gz OFAXQSQETPOOAI-UHFFFAOYSA-N -1 3 191.194 0.624 10 0 ACAEHM Cc1cc(-c2[n-]nnc2C=O)n[nH]1 75617124 572887965 /nfs/dbraw/zinc/88/79/65/572887965.db2.gz NCIYJVJVMLHZMC-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM Cc1cc(-c2nn[n-]c2C=O)n[nH]1 75617124 572887968 /nfs/dbraw/zinc/88/79/68/572887968.db2.gz NCIYJVJVMLHZMC-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM Cc1cc(-c2n[n-]nc2C=O)n[nH]1 75617124 572887969 /nfs/dbraw/zinc/88/79/69/572887969.db2.gz NCIYJVJVMLHZMC-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ncoc1C 75615302 572887990 /nfs/dbraw/zinc/88/79/90/572887990.db2.gz KCVCCEPVJLCWHP-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ncoc1C 75615302 572887993 /nfs/dbraw/zinc/88/79/93/572887993.db2.gz KCVCCEPVJLCWHP-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ncoc1C 75615302 572887995 /nfs/dbraw/zinc/88/79/95/572887995.db2.gz KCVCCEPVJLCWHP-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM Cc1nc(-c2[n-]nnc2C=O)oc1C 75616797 572888001 /nfs/dbraw/zinc/88/80/01/572888001.db2.gz QMGFWZVBDYGEHY-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1nc(-c2nn[n-]c2C=O)oc1C 75616797 572888004 /nfs/dbraw/zinc/88/80/04/572888004.db2.gz QMGFWZVBDYGEHY-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1nc(-c2n[n-]nc2C=O)oc1C 75616797 572888006 /nfs/dbraw/zinc/88/80/06/572888006.db2.gz QMGFWZVBDYGEHY-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cn(C)cn1 75615169 572888081 /nfs/dbraw/zinc/88/80/81/572888081.db2.gz RAEDWLIDYIGLDX-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cn(C)cn1 75615169 572888086 /nfs/dbraw/zinc/88/80/86/572888086.db2.gz RAEDWLIDYIGLDX-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cn(C)cn1 75615169 572888090 /nfs/dbraw/zinc/88/80/90/572888090.db2.gz RAEDWLIDYIGLDX-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM CC(C)C[C@H](NC1COC1)C(=O)[O-] 86196665 572888152 /nfs/dbraw/zinc/88/81/52/572888152.db2.gz ARIWDFWLQQGNPW-QMMMGPOBSA-N -1 3 187.239 0.474 10 0 ACAEHM CC(C)[C@H](NC1COC1)C(=O)[O-] 86196662 572888181 /nfs/dbraw/zinc/88/81/81/572888181.db2.gz ZFRSKEKUPSRMPV-ZETCQYMHSA-N -1 3 173.212 0.084 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1c[nH]c(C)n1 75615188 572888296 /nfs/dbraw/zinc/88/82/96/572888296.db2.gz AORWGJYTHXWTTB-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1c[nH]c(C)n1 75615188 572888299 /nfs/dbraw/zinc/88/82/99/572888299.db2.gz AORWGJYTHXWTTB-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1c[nH]c(C)n1 75615188 572888304 /nfs/dbraw/zinc/88/83/04/572888304.db2.gz AORWGJYTHXWTTB-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(C)[C@@H](NC1COC1)C(=O)[O-] 86196663 572888331 /nfs/dbraw/zinc/88/83/31/572888331.db2.gz ZFRSKEKUPSRMPV-SSDOTTSWSA-N -1 3 173.212 0.084 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cc(C)no1 75615065 572888433 /nfs/dbraw/zinc/88/84/33/572888433.db2.gz QHAMHEYQNOTURD-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cc(C)no1 75615065 572888437 /nfs/dbraw/zinc/88/84/37/572888437.db2.gz QHAMHEYQNOTURD-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cc(C)no1 75615065 572888452 /nfs/dbraw/zinc/88/84/52/572888452.db2.gz QHAMHEYQNOTURD-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM Cc1nc(-c2[n-]nnc2C=O)c[nH]1 75616720 572888482 /nfs/dbraw/zinc/88/84/82/572888482.db2.gz VBJUGIRIFSXQAA-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM Cc1nc(-c2nn[n-]c2C=O)c[nH]1 75616720 572888484 /nfs/dbraw/zinc/88/84/84/572888484.db2.gz VBJUGIRIFSXQAA-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM Cc1nc(-c2n[n-]nc2C=O)c[nH]1 75616720 572888488 /nfs/dbraw/zinc/88/84/88/572888488.db2.gz VBJUGIRIFSXQAA-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cncn1C 75615165 572888504 /nfs/dbraw/zinc/88/85/04/572888504.db2.gz FFWJJFXMNHUQKZ-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM Cc1nc(C)c(-c2[n-]nnc2C=O)o1 75616803 572888526 /nfs/dbraw/zinc/88/85/26/572888526.db2.gz FMJXVSNJNOPVMI-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1nc(C)c(-c2nn[n-]c2C=O)o1 75616803 572888531 /nfs/dbraw/zinc/88/85/31/572888531.db2.gz FMJXVSNJNOPVMI-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1nc(C)c(-c2n[n-]nc2C=O)o1 75616803 572888533 /nfs/dbraw/zinc/88/85/33/572888533.db2.gz FMJXVSNJNOPVMI-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ncns1 75615324 572888550 /nfs/dbraw/zinc/88/85/50/572888550.db2.gz ZKYBJYLJLKHGKM-UHFFFAOYSA-N -1 3 195.207 0.526 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ncns1 75615324 572888553 /nfs/dbraw/zinc/88/85/53/572888553.db2.gz ZKYBJYLJLKHGKM-UHFFFAOYSA-N -1 3 195.207 0.526 10 0 ACAEHM Cc1cccc(-c2[n-]nnc2C=O)n1 75616940 572888630 /nfs/dbraw/zinc/88/86/30/572888630.db2.gz NMALOOLXJUGPML-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM Cc1cccc(-c2nn[n-]c2C=O)n1 75616940 572888633 /nfs/dbraw/zinc/88/86/33/572888633.db2.gz NMALOOLXJUGPML-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM Cc1cccc(-c2n[n-]nc2C=O)n1 75616940 572888638 /nfs/dbraw/zinc/88/86/38/572888638.db2.gz NMALOOLXJUGPML-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ccon1 75615062 572888696 /nfs/dbraw/zinc/88/86/96/572888696.db2.gz QDYPWXBFFROQMZ-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ccon1 75615062 572888704 /nfs/dbraw/zinc/88/87/04/572888704.db2.gz QDYPWXBFFROQMZ-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ccon1 75615062 572888709 /nfs/dbraw/zinc/88/87/09/572888709.db2.gz QDYPWXBFFROQMZ-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cc(C)on1 75615070 572888734 /nfs/dbraw/zinc/88/87/34/572888734.db2.gz VKOOWMOEOUYUPY-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cc(C)on1 75615070 572888739 /nfs/dbraw/zinc/88/87/39/572888739.db2.gz VKOOWMOEOUYUPY-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cc(C)on1 75615070 572888743 /nfs/dbraw/zinc/88/87/43/572888743.db2.gz VKOOWMOEOUYUPY-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM O=Cc1nn[n-]c1-c1cccnn1 75617028 572888797 /nfs/dbraw/zinc/88/87/97/572888797.db2.gz HPPGPDNRDRKSFW-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM O=Cc1[n-]nnc1-c1cccnn1 75617028 572888799 /nfs/dbraw/zinc/88/87/99/572888799.db2.gz HPPGPDNRDRKSFW-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM O=Cc1n[n-]nc1-c1cccnn1 75617028 572888804 /nfs/dbraw/zinc/88/88/04/572888804.db2.gz HPPGPDNRDRKSFW-UHFFFAOYSA-N -1 3 175.151 0.074 10 0 ACAEHM Cn1cc(-c2n[n-]nc2C=O)cn1 75616609 572888811 /nfs/dbraw/zinc/88/88/11/572888811.db2.gz LUKWIAUZXXCBKX-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM Cc1cc(-c2[n-]nnc2C=O)ncn1 75617058 572888909 /nfs/dbraw/zinc/88/89/09/572888909.db2.gz GYCRWFUSASZXOR-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1cc(-c2nn[n-]c2C=O)ncn1 75617058 572888912 /nfs/dbraw/zinc/88/89/12/572888912.db2.gz GYCRWFUSASZXOR-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1cc(-c2n[n-]nc2C=O)ncn1 75617058 572888916 /nfs/dbraw/zinc/88/89/16/572888916.db2.gz GYCRWFUSASZXOR-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM O=Cc1nn[n-]c1-c1cnoc1 75616575 572888952 /nfs/dbraw/zinc/88/89/52/572888952.db2.gz RYBUDBAASOVZNR-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1[n-]nnc1-c1cnoc1 75616575 572888954 /nfs/dbraw/zinc/88/89/54/572888954.db2.gz RYBUDBAASOVZNR-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1n[n-]nc1-c1cnoc1 75616575 572888957 /nfs/dbraw/zinc/88/89/57/572888957.db2.gz RYBUDBAASOVZNR-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1nn[n-]c1-c1ccns1 75616858 572888960 /nfs/dbraw/zinc/88/89/60/572888960.db2.gz OPZULPHDGJAEDN-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1[n-]nnc1-c1ccns1 75616858 572888964 /nfs/dbraw/zinc/88/89/64/572888964.db2.gz OPZULPHDGJAEDN-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM O=Cc1n[n-]nc1-c1ccns1 75616858 572888965 /nfs/dbraw/zinc/88/89/65/572888965.db2.gz OPZULPHDGJAEDN-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1nc(C)co1 75615285 572889027 /nfs/dbraw/zinc/88/90/27/572889027.db2.gz AXGPZRXNNFMDEM-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1nc(C)co1 75615285 572889031 /nfs/dbraw/zinc/88/90/31/572889031.db2.gz AXGPZRXNNFMDEM-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ncc[nH]1 75615157 572889056 /nfs/dbraw/zinc/88/90/56/572889056.db2.gz LCFIJVNPGGACLB-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ncc[nH]1 75615157 572889065 /nfs/dbraw/zinc/88/90/65/572889065.db2.gz LCFIJVNPGGACLB-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ncc[nH]1 75615157 572889068 /nfs/dbraw/zinc/88/90/68/572889068.db2.gz LCFIJVNPGGACLB-UHFFFAOYSA-N -1 3 177.167 0.397 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ccncn1 75615525 572889098 /nfs/dbraw/zinc/88/90/98/572889098.db2.gz YTOIIJBPSAXNAM-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ccncn1 75615525 572889104 /nfs/dbraw/zinc/88/91/04/572889104.db2.gz YTOIIJBPSAXNAM-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ccncn1 75615525 572889108 /nfs/dbraw/zinc/88/91/08/572889108.db2.gz YTOIIJBPSAXNAM-UHFFFAOYSA-N -1 3 189.178 0.464 10 0 ACAEHM Cc1nn(C)cc1-c1n[n-]nc1C=O 75617152 572889115 /nfs/dbraw/zinc/88/91/15/572889115.db2.gz ZMCFRNZJHNZIFQ-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM O=Cc1nn[n-]c1-c1ccccn1 75617508 572889123 /nfs/dbraw/zinc/88/91/23/572889123.db2.gz SEWPFLSXRVATMF-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1[n-]nnc1-c1ccccn1 75617508 572889127 /nfs/dbraw/zinc/88/91/27/572889127.db2.gz SEWPFLSXRVATMF-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1n[n-]nc1-c1ccccn1 75617508 572889133 /nfs/dbraw/zinc/88/91/33/572889133.db2.gz SEWPFLSXRVATMF-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1nn[n-]c1-c1ncco1 75616780 572889990 /nfs/dbraw/zinc/88/99/90/572889990.db2.gz NQKUQNBPXLNRKU-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1nonc1C 75615319 572889313 /nfs/dbraw/zinc/88/93/13/572889313.db2.gz VEFJSRRUPPJLGC-UHFFFAOYSA-N -1 3 193.166 0.366 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1nonc1C 75615319 572889318 /nfs/dbraw/zinc/88/93/18/572889318.db2.gz VEFJSRRUPPJLGC-UHFFFAOYSA-N -1 3 193.166 0.366 10 0 ACAEHM CC(C)C[C@@H](NC1COC1)C(=O)[O-] 86196666 572889320 /nfs/dbraw/zinc/88/93/20/572889320.db2.gz ARIWDFWLQQGNPW-MRVPVSSYSA-N -1 3 187.239 0.474 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1nonc1C 75615319 572889325 /nfs/dbraw/zinc/88/93/25/572889325.db2.gz VEFJSRRUPPJLGC-UHFFFAOYSA-N -1 3 193.166 0.366 10 0 ACAEHM O=Cc1[n-]nnc1-c1ncco1 75616780 572889991 /nfs/dbraw/zinc/88/99/91/572889991.db2.gz NQKUQNBPXLNRKU-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1n[nH]cc1C 75615599 572889365 /nfs/dbraw/zinc/88/93/65/572889365.db2.gz PTRFOLIWBXRUHG-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1n[nH]cc1C 75615599 572889368 /nfs/dbraw/zinc/88/93/68/572889368.db2.gz PTRFOLIWBXRUHG-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1n[nH]cc1C 75615599 572889372 /nfs/dbraw/zinc/88/93/72/572889372.db2.gz PTRFOLIWBXRUHG-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM Cc1ccc(-c2[n-]nnc2C=O)nn1 75617033 572889396 /nfs/dbraw/zinc/88/93/96/572889396.db2.gz GVHLKQUWFWKQGP-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1ccc(-c2nn[n-]c2C=O)nn1 75617033 572889401 /nfs/dbraw/zinc/88/94/01/572889401.db2.gz GVHLKQUWFWKQGP-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1ccc(-c2n[n-]nc2C=O)nn1 75617033 572889404 /nfs/dbraw/zinc/88/94/04/572889404.db2.gz GVHLKQUWFWKQGP-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1cc(-c2[n-]nnc2C=O)nn1C 75617128 572889414 /nfs/dbraw/zinc/88/94/14/572889414.db2.gz HUQOFYDPNXFDCJ-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1cc(-c2nn[n-]c2C=O)nn1C 75617128 572889420 /nfs/dbraw/zinc/88/94/20/572889420.db2.gz HUQOFYDPNXFDCJ-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM Cc1cc(-c2n[n-]nc2C=O)nn1C 75617128 572889424 /nfs/dbraw/zinc/88/94/24/572889424.db2.gz HUQOFYDPNXFDCJ-UHFFFAOYSA-N -1 3 191.194 0.326 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cc(C)[nH]n1 75615584 572889462 /nfs/dbraw/zinc/88/94/62/572889462.db2.gz TVVMBIYDMAUEKB-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cc(C)[nH]n1 75615584 572889465 /nfs/dbraw/zinc/88/94/65/572889465.db2.gz TVVMBIYDMAUEKB-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cc(C)[nH]n1 75615584 572889469 /nfs/dbraw/zinc/88/94/69/572889469.db2.gz TVVMBIYDMAUEKB-UHFFFAOYSA-N -1 3 191.194 0.706 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1coc(C)n1 75615307 572889511 /nfs/dbraw/zinc/88/95/11/572889511.db2.gz PYPXGFIVSBOGGQ-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1coc(C)n1 75615307 572889516 /nfs/dbraw/zinc/88/95/16/572889516.db2.gz PYPXGFIVSBOGGQ-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1coc(C)n1 75615307 572889519 /nfs/dbraw/zinc/88/95/19/572889519.db2.gz PYPXGFIVSBOGGQ-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM Cc1cncnc1-c1[n-]nnc1C=O 75617055 572889549 /nfs/dbraw/zinc/88/95/49/572889549.db2.gz ZMKBXDYRLHHUQT-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1cncnc1-c1nn[n-]c1C=O 75617055 572889556 /nfs/dbraw/zinc/88/95/56/572889556.db2.gz ZMKBXDYRLHHUQT-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1cncnc1-c1n[n-]nc1C=O 75617055 572889561 /nfs/dbraw/zinc/88/95/61/572889561.db2.gz ZMKBXDYRLHHUQT-UHFFFAOYSA-N -1 3 189.178 0.383 10 0 ACAEHM Cc1n[nH]cc1-c1n[n-]nc1C=O 75617154 572889611 /nfs/dbraw/zinc/88/96/11/572889611.db2.gz YCAVERSTRZRKJW-UHFFFAOYSA-N -1 3 177.167 0.316 10 0 ACAEHM Cc1onc(-c2[n-]nnc2C=O)c1C 75616588 572889664 /nfs/dbraw/zinc/88/96/64/572889664.db2.gz DPZJMQPTJHKVPL-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1onc(-c2nn[n-]c2C=O)c1C 75616588 572889668 /nfs/dbraw/zinc/88/96/68/572889668.db2.gz DPZJMQPTJHKVPL-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1onc(-c2n[n-]nc2C=O)c1C 75616588 572889673 /nfs/dbraw/zinc/88/96/73/572889673.db2.gz DPZJMQPTJHKVPL-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM O=Cc1n[n-]nc1-c1cnsc1 75616855 572889746 /nfs/dbraw/zinc/88/97/46/572889746.db2.gz YNPRRVIWXIKECF-UHFFFAOYSA-N -1 3 180.192 0.741 10 0 ACAEHM Cc1nc(-c2[n-]nnc2C=O)c(C)o1 75616813 572889849 /nfs/dbraw/zinc/88/98/49/572889849.db2.gz XDRPZFWKQUNJFB-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1nc(-c2nn[n-]c2C=O)c(C)o1 75616813 572889851 /nfs/dbraw/zinc/88/98/51/572889851.db2.gz XDRPZFWKQUNJFB-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cc1nc(-c2n[n-]nc2C=O)c(C)o1 75616813 572889854 /nfs/dbraw/zinc/88/98/54/572889854.db2.gz XDRPZFWKQUNJFB-UHFFFAOYSA-N -1 3 192.178 0.889 10 0 ACAEHM Cn1cncc1-c1n[n-]nc1C=O 75616700 572889934 /nfs/dbraw/zinc/88/99/34/572889934.db2.gz JTUOMQBQBALFIG-UHFFFAOYSA-N -1 3 177.167 0.018 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cnc(C)o1 75615294 572889960 /nfs/dbraw/zinc/88/99/60/572889960.db2.gz QOZTYNQTJHNBAZ-UHFFFAOYSA-N -1 3 192.178 0.971 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1cnco1 75615275 572889970 /nfs/dbraw/zinc/88/99/70/572889970.db2.gz WVWWOPYIXSNPIV-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1cnco1 75615275 572889973 /nfs/dbraw/zinc/88/99/73/572889973.db2.gz WVWWOPYIXSNPIV-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1cnco1 75615275 572889977 /nfs/dbraw/zinc/88/99/77/572889977.db2.gz WVWWOPYIXSNPIV-UHFFFAOYSA-N -1 3 178.151 0.662 10 0 ACAEHM CC(C)[C@H](C)[C@H](O)[C@@H](N)C(=O)[O-] 118823693 572891465 /nfs/dbraw/zinc/89/14/65/572891465.db2.gz NKKOLEVZZNJNRE-XVMARJQXSA-N -1 3 175.228 0.051 10 0 ACAEHM CO[N-]C(=O)C=Cc1c[nH]cn1 307979007 572891633 /nfs/dbraw/zinc/89/16/33/572891633.db2.gz NOIYGAOTTAUINQ-IHWYPQMZSA-N -1 3 167.168 0.101 10 0 ACAEHM CC(C)[C@@H](C)[C@H](O)[C@@H](N)C(=O)[O-] 118823691 572892708 /nfs/dbraw/zinc/89/27/08/572892708.db2.gz NKKOLEVZZNJNRE-QYNIQEEDSA-N -1 3 175.228 0.051 10 0 ACAEHM C[C@@H]1OCC[C@@]1(C)N1CC(=O)[N-]C1=O 235390295 572893343 /nfs/dbraw/zinc/89/33/43/572893343.db2.gz RPMPFQWDKQYELT-IMTBSYHQSA-N -1 3 198.222 0.106 10 0 ACAEHM N[C@@H]1COCc2sc(C(=O)[O-])cc21 75639568 572895163 /nfs/dbraw/zinc/89/51/63/572895163.db2.gz NNEIHJREODUOIU-RXMQYKEDSA-N -1 3 199.231 0.976 10 0 ACAEHM CO[C@H]1CCCC[C@]12NC(=O)[N-]C2=O 234886399 572895220 /nfs/dbraw/zinc/89/52/20/572895220.db2.gz ITMHPXDYPXBXRD-RCOVLWMOSA-N -1 3 198.222 0.154 10 0 ACAEHM CCO[N-]C(=O)CCC[C@H](C)O 308172635 572895657 /nfs/dbraw/zinc/89/56/57/572895657.db2.gz XKJZGJBFYAGILJ-ZETCQYMHSA-N -1 3 175.228 0.605 10 0 ACAEHM CCc1cc(C(=O)CN)c(O)cc1[O-] 214793674 572897421 /nfs/dbraw/zinc/89/74/21/572897421.db2.gz WKOZEDVKOGCOSK-UHFFFAOYSA-N -1 3 195.218 0.802 10 0 ACAEHM C=Cn1nccc1[C@@H](N)CCC(=O)[O-] 214795510 572896791 /nfs/dbraw/zinc/89/67/91/572896791.db2.gz KZNIQOBGMQYMJH-ZETCQYMHSA-N -1 3 195.222 0.848 10 0 ACAEHM CNCC(=O)c1cc(C)c([O-])cc1O 214792500 572896840 /nfs/dbraw/zinc/89/68/40/572896840.db2.gz CBXITCFOGDZDRZ-UHFFFAOYSA-N -1 3 195.218 0.808 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(CCO)cc1 214794155 572896915 /nfs/dbraw/zinc/89/69/15/572896915.db2.gz FDDCVVRYXVZBFJ-SECBINFHSA-N -1 3 195.218 0.306 10 0 ACAEHM Cc1cc(C(=O)[C@H](C)N)c(O)cc1[O-] 214793537 572897949 /nfs/dbraw/zinc/89/79/49/572897949.db2.gz UVWLSPMMDFYJOS-LURJTMIESA-N -1 3 195.218 0.936 10 0 ACAEHM Cc1cc(C(=O)[C@@H](C)N)c(O)cc1[O-] 214793488 572898077 /nfs/dbraw/zinc/89/80/77/572898077.db2.gz UVWLSPMMDFYJOS-ZCFIWIBFSA-N -1 3 195.218 0.936 10 0 ACAEHM C=Cn1nccc1[C@H](N)CCC(=O)[O-] 214795469 572898164 /nfs/dbraw/zinc/89/81/64/572898164.db2.gz KZNIQOBGMQYMJH-SSDOTTSWSA-N -1 3 195.222 0.848 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(CCO)cc1 214794109 572898605 /nfs/dbraw/zinc/89/86/05/572898605.db2.gz FDDCVVRYXVZBFJ-VIFPVBQESA-N -1 3 195.218 0.306 10 0 ACAEHM CNC(=O)c1nc2ccccc2n1[O-] 75852578 572900998 /nfs/dbraw/zinc/90/09/98/572900998.db2.gz OMKLZOQZIHNFNO-UHFFFAOYSA-N -1 3 191.190 0.633 10 0 ACAEHM COC([O-])=NOC[C@H]1CCOC1 308173359 572901369 /nfs/dbraw/zinc/90/13/69/572901369.db2.gz XWFHELFHJRBIQE-LURJTMIESA-N -1 3 175.184 0.311 10 0 ACAEHM COC(=O)[N-]OC[C@H]1CCOC1 308173359 572901373 /nfs/dbraw/zinc/90/13/73/572901373.db2.gz XWFHELFHJRBIQE-LURJTMIESA-N -1 3 175.184 0.311 10 0 ACAEHM COC([O-])=NOC[C@@H]1CCOC1 308173360 572901609 /nfs/dbraw/zinc/90/16/09/572901609.db2.gz XWFHELFHJRBIQE-ZCFIWIBFSA-N -1 3 175.184 0.311 10 0 ACAEHM COC(=O)[N-]OC[C@@H]1CCOC1 308173360 572901610 /nfs/dbraw/zinc/90/16/10/572901610.db2.gz XWFHELFHJRBIQE-ZCFIWIBFSA-N -1 3 175.184 0.311 10 0 ACAEHM CC(C)[C@@H](N)c1c(C(=O)[O-])cnn1C 75854375 572902272 /nfs/dbraw/zinc/90/22/72/572902272.db2.gz UAKGFYSCNMZFLT-SSDOTTSWSA-N -1 3 197.238 0.774 10 0 ACAEHM CC(C)[C@H](N)c1c(C(=O)[O-])cnn1C 75854374 572902440 /nfs/dbraw/zinc/90/24/40/572902440.db2.gz UAKGFYSCNMZFLT-ZETCQYMHSA-N -1 3 197.238 0.774 10 0 ACAEHM NC(=O)c1nc2ccccc2n1[O-] 75847437 572904991 /nfs/dbraw/zinc/90/49/91/572904991.db2.gz QPDWLTYQALGDFH-UHFFFAOYSA-N -1 3 177.163 0.373 10 0 ACAEHM O=c1ccnc(N2CCSCC2)[n-]1 57330859 572906206 /nfs/dbraw/zinc/90/62/06/572906206.db2.gz BHKQPFUQHHNRRB-UHFFFAOYSA-N -1 3 197.263 0.323 10 0 ACAEHM COc1cocc1[C@H](N)CC(=O)[O-] 308184922 572908206 /nfs/dbraw/zinc/90/82/06/572908206.db2.gz FAOPGYBLADLRDJ-ZCFIWIBFSA-N -1 3 185.179 0.763 10 0 ACAEHM COc1cocc1[C@@H](N)CC(=O)[O-] 308184920 572908905 /nfs/dbraw/zinc/90/89/05/572908905.db2.gz FAOPGYBLADLRDJ-LURJTMIESA-N -1 3 185.179 0.763 10 0 ACAEHM CCOC(=O)C(=O)c1ncc[n-]1 75865521 572909018 /nfs/dbraw/zinc/90/90/18/572909018.db2.gz XBYBFZFIZGLCOX-UHFFFAOYSA-N -1 3 168.152 0.156 10 0 ACAEHM Cc1cc2n[n-]cc2c(=O)[nH]1 72106142 572915064 /nfs/dbraw/zinc/91/50/64/572915064.db2.gz GWBAQRMQGBLTAZ-UHFFFAOYSA-N -1 3 149.153 0.560 10 0 ACAEHM CCn1ccnc1N[C@@H](C)C(=O)[O-] 50607620 572917003 /nfs/dbraw/zinc/91/70/03/572917003.db2.gz OPNVNROCMLJSNK-LURJTMIESA-N -1 3 183.211 0.788 10 0 ACAEHM O=C1C=C([O-])[C@H]2CCC[C@H]12 116707132 572917892 /nfs/dbraw/zinc/91/78/92/572917892.db2.gz ROSLWXBCSWVYJW-WDSKDSINSA-N -1 3 138.166 0.945 10 0 ACAEHM O=C1C=C([O-])[C@@H]2CCC[C@H]12 116707129 572917950 /nfs/dbraw/zinc/91/79/50/572917950.db2.gz ROSLWXBCSWVYJW-OLQVQODUSA-N -1 3 138.166 0.945 10 0 ACAEHM C[C@@]1(N2CC(=O)[N-]C2=O)CCCOC1 235400618 572918615 /nfs/dbraw/zinc/91/86/15/572918615.db2.gz VTLUVCKHWTXLLD-SECBINFHSA-N -1 3 198.222 0.107 10 0 ACAEHM CC(C)(C)C[C@@H]([NH3+])CP(=O)([O-])[O-] 238067494 572919198 /nfs/dbraw/zinc/91/91/98/572919198.db2.gz VQZWMVUGGQWXON-ZCFIWIBFSA-N -1 3 195.199 0.928 10 0 ACAEHM C/C=C/c1nnc(C[C@@H](N)C(=O)[O-])o1 238068371 572919282 /nfs/dbraw/zinc/91/92/82/572919282.db2.gz HEXHYLFAYWLMFL-WVSAJJKCSA-N -1 3 197.194 0.057 10 0 ACAEHM O=C1C=C([O-])[C@@H]2CCC[C@@H]12 116707126 572919558 /nfs/dbraw/zinc/91/95/58/572919558.db2.gz ROSLWXBCSWVYJW-PHDIDXHHSA-N -1 3 138.166 0.945 10 0 ACAEHM CC(C)(C)C[C@H]([NH3+])CP(=O)([O-])[O-] 238077842 572921359 /nfs/dbraw/zinc/92/13/59/572921359.db2.gz VQZWMVUGGQWXON-LURJTMIESA-N -1 3 195.199 0.928 10 0 ACAEHM C[C@@]1(O)CCN(C/C=C/C(=O)[O-])C1 235415128 572921924 /nfs/dbraw/zinc/92/19/24/572921924.db2.gz PWFOHDYRMCVIJI-GKQMSVHHSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](C2(C3CC3)CC2)N1 141136536 572924140 /nfs/dbraw/zinc/92/41/40/572924140.db2.gz TXWXSAADZCXSCS-LURJTMIESA-N -1 3 180.207 0.385 10 0 ACAEHM NCc1cc(=O)n2[n-]cc(Cl)c2n1 527123258 572924352 /nfs/dbraw/zinc/92/43/52/572924352.db2.gz IBIRLAJKZXFDGS-UHFFFAOYSA-N -1 3 198.613 0.135 10 0 ACAEHM CCc1c[n-]n2c(=O)cc(CN)nc12 527122914 572924467 /nfs/dbraw/zinc/92/44/67/572924467.db2.gz UZEKYDGHZXTKKX-UHFFFAOYSA-N -1 3 192.222 0.044 10 0 ACAEHM CCc1cc2ncc(CN)c(=O)n2[n-]1 527122913 572924591 /nfs/dbraw/zinc/92/45/91/572924591.db2.gz OJIUQHHGOJXJMP-UHFFFAOYSA-N -1 3 192.222 0.044 10 0 ACAEHM CC1CN(CCOCCC(=O)[O-])C1 308194675 572925030 /nfs/dbraw/zinc/92/50/30/572925030.db2.gz LTUBYOGDTQJCKL-UHFFFAOYSA-N -1 3 187.239 0.429 10 0 ACAEHM CCc1c[n-]n2c(=O)c(CN)cnc12 527122915 572925158 /nfs/dbraw/zinc/92/51/58/572925158.db2.gz VLRDZJKJHFCPFQ-UHFFFAOYSA-N -1 3 192.222 0.044 10 0 ACAEHM O=C1[N-]C(=O)[C@H](C2(C3CC3)CC2)N1 141136728 572925306 /nfs/dbraw/zinc/92/53/06/572925306.db2.gz TXWXSAADZCXSCS-ZCFIWIBFSA-N -1 3 180.207 0.385 10 0 ACAEHM Cc1c2[nH]c(=O)[n-]c(=O)c2nn1C 141102457 572925402 /nfs/dbraw/zinc/92/54/02/572925402.db2.gz BAVDXJOOHDHRTG-UHFFFAOYSA-N -1 3 180.167 0.083 10 0 ACAEHM N[C@@H]1COc2cccc(C(=O)[O-])c21 713780190 572929546 /nfs/dbraw/zinc/92/95/46/572929546.db2.gz OCZNFXYTMPGQQG-ZCFIWIBFSA-N -1 3 179.175 0.777 10 0 ACAEHM N[C@H]1COc2cccc(C(=O)[O-])c21 713780188 572929563 /nfs/dbraw/zinc/92/95/63/572929563.db2.gz OCZNFXYTMPGQQG-LURJTMIESA-N -1 3 179.175 0.777 10 0 ACAEHM CC(=O)CCCOC(=O)[N-]C(N)=O 238097010 572930500 /nfs/dbraw/zinc/93/05/00/572930500.db2.gz QZAZDIPNZNPNAB-UHFFFAOYSA-N -1 3 188.183 0.161 10 0 ACAEHM CC(=O)CCCOC([O-])=NC(N)=O 238097010 572930493 /nfs/dbraw/zinc/93/04/93/572930493.db2.gz QZAZDIPNZNPNAB-UHFFFAOYSA-N -1 3 188.183 0.161 10 0 ACAEHM CC(=O)CCCOC(=O)N=C(N)[O-] 238097010 572930497 /nfs/dbraw/zinc/93/04/97/572930497.db2.gz QZAZDIPNZNPNAB-UHFFFAOYSA-N -1 3 188.183 0.161 10 0 ACAEHM CCC(C)(C)C(=O)C[C@@H](N)C(=O)[O-] 308203244 572931778 /nfs/dbraw/zinc/93/17/78/572931778.db2.gz RASGFZJFSIIQGK-ZCFIWIBFSA-N -1 3 187.239 0.794 10 0 ACAEHM CC(=O)CCSC[C@@H](N)C(=O)[O-] 238100657 572931596 /nfs/dbraw/zinc/93/15/96/572931596.db2.gz YOIIMOKNSNROFR-ZCFIWIBFSA-N -1 3 191.252 0.111 10 0 ACAEHM CO[C@@H](C)CN(C)C/C=C\C(=O)[O-] 308203536 572931693 /nfs/dbraw/zinc/93/16/93/572931693.db2.gz GJKNJRNORYPBBV-LGYSABEFSA-N -1 3 187.239 0.594 10 0 ACAEHM CCC(C)(C)C(=O)C[C@H](N)C(=O)[O-] 308203243 572931718 /nfs/dbraw/zinc/93/17/18/572931718.db2.gz RASGFZJFSIIQGK-LURJTMIESA-N -1 3 187.239 0.794 10 0 ACAEHM CC(=O)CCSC[C@H](N)C(=O)[O-] 238100684 572933012 /nfs/dbraw/zinc/93/30/12/572933012.db2.gz YOIIMOKNSNROFR-LURJTMIESA-N -1 3 191.252 0.111 10 0 ACAEHM O=C([O-])CC1CN(CCCF)C1 88026144 572933158 /nfs/dbraw/zinc/93/31/58/572933158.db2.gz GRIQVBQKFBEUSF-UHFFFAOYSA-N -1 3 175.203 0.753 10 0 ACAEHM C[C@@H](NCCC(=O)[O-])c1cn[nH]c1 308205411 572933610 /nfs/dbraw/zinc/93/36/10/572933610.db2.gz YJWFNSNJMJSWRD-ZCFIWIBFSA-N -1 3 183.211 0.535 10 0 ACAEHM CO[C@@H]1CC[C@H](N2CC(=O)[N-]C2=O)C1 234913973 572934516 /nfs/dbraw/zinc/93/45/16/572934516.db2.gz SIORMGSIWPAMDZ-NKWVEPMBSA-N -1 3 198.222 0.106 10 0 ACAEHM CO[C@H](C)CN(C)C/C=C\C(=O)[O-] 308203757 572934518 /nfs/dbraw/zinc/93/45/18/572934518.db2.gz GJKNJRNORYPBBV-PULIVWKDSA-N -1 3 187.239 0.594 10 0 ACAEHM CO[C@@H](C)CN(C)C/C=C/C(=O)[O-] 308203759 572934541 /nfs/dbraw/zinc/93/45/41/572934541.db2.gz GJKNJRNORYPBBV-ZJELKQJVSA-N -1 3 187.239 0.594 10 0 ACAEHM CO[C@H](C)CN(C)C/C=C/C(=O)[O-] 308203758 572934551 /nfs/dbraw/zinc/93/45/51/572934551.db2.gz GJKNJRNORYPBBV-WTSVBCDHSA-N -1 3 187.239 0.594 10 0 ACAEHM N[C@H]1COc2cc(CC(=O)[O-])ccc21 713781187 572935727 /nfs/dbraw/zinc/93/57/27/572935727.db2.gz FQAFOCQIEWFAMG-QMMMGPOBSA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@@H]1COc2cc(CC(=O)[O-])ccc21 713781185 572936305 /nfs/dbraw/zinc/93/63/05/572936305.db2.gz FQAFOCQIEWFAMG-MRVPVSSYSA-N -1 3 193.202 0.706 10 0 ACAEHM CC[C@@H]([N-]C(=O)C(F)F)C(=O)OC 308207026 572937229 /nfs/dbraw/zinc/93/72/29/572937229.db2.gz ZPUOSZSHGTYMIP-SCSAIBSYSA-N -1 3 195.165 0.319 10 0 ACAEHM Cc1oc(C)c([C@@H](N)CN)c1C(=O)[O-] 713782260 572937356 /nfs/dbraw/zinc/93/73/56/572937356.db2.gz ZSMQRCLWTCHKSG-LURJTMIESA-N -1 3 198.222 0.553 10 0 ACAEHM O=C([O-])COCCNc1ccncc1 86433690 572938088 /nfs/dbraw/zinc/93/80/88/572938088.db2.gz GPSBZODVVCJOCB-UHFFFAOYSA-N -1 3 196.206 0.595 10 0 ACAEHM N[C@@H]1COc2ccc(CC(=O)[O-])cc21 713783624 572940329 /nfs/dbraw/zinc/94/03/29/572940329.db2.gz METZDLNVUMETAV-MRVPVSSYSA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@H]1COc2ccc(CC(=O)[O-])cc21 713783628 572940557 /nfs/dbraw/zinc/94/05/57/572940557.db2.gz METZDLNVUMETAV-QMMMGPOBSA-N -1 3 193.202 0.706 10 0 ACAEHM CCOCCCC(=O)[N-]OC 88046601 572944836 /nfs/dbraw/zinc/94/48/36/572944836.db2.gz IFBVYBSFDHCAMA-UHFFFAOYSA-N -1 3 161.201 0.481 10 0 ACAEHM CC(C)(CNCc1ccon1)C(=O)[O-] 88053841 572947423 /nfs/dbraw/zinc/94/74/23/572947423.db2.gz FFXXJSGHWREZNC-UHFFFAOYSA-N -1 3 198.222 0.875 10 0 ACAEHM C[C@@H]1C[C@H](N2CC(=O)[N-]C2=O)CCO1 235420534 572947473 /nfs/dbraw/zinc/94/74/73/572947473.db2.gz NPCSORJXJSROLY-RNFRBKRXSA-N -1 3 198.222 0.106 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(CO)s1 713793053 572950084 /nfs/dbraw/zinc/95/00/84/572950084.db2.gz DIEQMSBUCHBUAT-ZCFIWIBFSA-N -1 3 187.220 0.325 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1ccnn1C(C)C 76172784 572950215 /nfs/dbraw/zinc/95/02/15/572950215.db2.gz URLJNKDDANJTJR-MRVPVSSYSA-N -1 3 197.238 0.809 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1ccnn1C1CC1 76172780 572951311 /nfs/dbraw/zinc/95/13/11/572951311.db2.gz KJVKBBHKTNYOFD-MRVPVSSYSA-N -1 3 195.222 0.563 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(CO)s1 713793052 572951708 /nfs/dbraw/zinc/95/17/08/572951708.db2.gz DIEQMSBUCHBUAT-LURJTMIESA-N -1 3 187.220 0.325 10 0 ACAEHM CC(C)OCc1n[n-]sc1=NN 51150205 572951748 /nfs/dbraw/zinc/95/17/48/572951748.db2.gz ZVAFSDOLVDEHQC-UHFFFAOYSA-N -1 3 188.256 0.749 10 0 ACAEHM C=Cn1ccnc1[C@H](NC)C(=O)[O-] 76172153 572951946 /nfs/dbraw/zinc/95/19/46/572951946.db2.gz KBPNCNGSRZWHIM-LURJTMIESA-N -1 3 181.195 0.329 10 0 ACAEHM CN[C@H](C(=O)[O-])c1nccn1C1CC1 76171886 572952285 /nfs/dbraw/zinc/95/22/85/572952285.db2.gz YTPULFNXHRZHFV-ZETCQYMHSA-N -1 3 195.222 0.563 10 0 ACAEHM C[NH2+][C@@H](C(=O)[O-])c1ccc([O-])cc1F 76171627 572952668 /nfs/dbraw/zinc/95/26/68/572952668.db2.gz NSMUBWDJTWLNJA-MRVPVSSYSA-N -1 3 199.181 0.876 10 0 ACAEHM C=Cn1ccnc1[C@@H](NC)C(=O)[O-] 76172159 572953430 /nfs/dbraw/zinc/95/34/30/572953430.db2.gz KBPNCNGSRZWHIM-ZCFIWIBFSA-N -1 3 181.195 0.329 10 0 ACAEHM C[NH2+][C@H](C(=O)[O-])c1ccc([O-])cc1F 76171623 572953417 /nfs/dbraw/zinc/95/34/17/572953417.db2.gz NSMUBWDJTWLNJA-QMMMGPOBSA-N -1 3 199.181 0.876 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1nccn1C1CC1 76171889 572953497 /nfs/dbraw/zinc/95/34/97/572953497.db2.gz YTPULFNXHRZHFV-SSDOTTSWSA-N -1 3 195.222 0.563 10 0 ACAEHM CC(C)OCC(=O)c1nc[n-]n1 86521897 572953759 /nfs/dbraw/zinc/95/37/59/572953759.db2.gz UXXUTECEGNZVSI-UHFFFAOYSA-N -1 3 169.184 0.412 10 0 ACAEHM CCCOCC(=O)c1nc[n-]n1 86521901 572954129 /nfs/dbraw/zinc/95/41/29/572954129.db2.gz LLPPZXCUYBHPON-UHFFFAOYSA-N -1 3 169.184 0.414 10 0 ACAEHM CC(C)COCc1cc(=O)[n-]c(N)n1 238153278 572955762 /nfs/dbraw/zinc/95/57/62/572955762.db2.gz PKAGIQMOJLFUOE-UHFFFAOYSA-N -1 3 197.238 0.937 10 0 ACAEHM CC(C)COCc1c[nH]c(=O)[n-]c1=O 238153165 572956393 /nfs/dbraw/zinc/95/63/93/572956393.db2.gz YXKRKAFMTXCXIS-UHFFFAOYSA-N -1 3 198.222 0.236 10 0 ACAEHM Cc1c[nH]c([C@H](N)C(=O)[O-])c1C 713796964 572958338 /nfs/dbraw/zinc/95/83/38/572958338.db2.gz QRDLSJHUWPJXLW-LURJTMIESA-N -1 3 168.196 0.716 10 0 ACAEHM Cc1c[nH]c([C@@H](N)C(=O)[O-])c1C 713796974 572958519 /nfs/dbraw/zinc/95/85/19/572958519.db2.gz QRDLSJHUWPJXLW-ZCFIWIBFSA-N -1 3 168.196 0.716 10 0 ACAEHM CC(C)=C[S@@](=O)C[C@H](N)C(=O)[O-] 238173168 572963818 /nfs/dbraw/zinc/96/38/18/572963818.db2.gz IXUDUWUBWXPQBX-PWCHPLFNSA-N -1 3 191.252 0.071 10 0 ACAEHM N[C@@H](CSc1ncco1)C(=O)[O-] 236291693 572961287 /nfs/dbraw/zinc/96/12/87/572961287.db2.gz AXNZLOBMJFMFFY-BYPYZUCNSA-N -1 3 188.208 0.179 10 0 ACAEHM CCOCCC(=O)[N-]OC(C)C 393479780 572961296 /nfs/dbraw/zinc/96/12/96/572961296.db2.gz CTTJXYVVXGCVGX-UHFFFAOYSA-N -1 3 175.228 0.869 10 0 ACAEHM CN[C@@H](CC(=O)[O-])c1cnn(C)c1C 86553304 572961688 /nfs/dbraw/zinc/96/16/88/572961688.db2.gz QQTPTTFQSRJNPI-QMMMGPOBSA-N -1 3 197.238 0.464 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cc(F)ccc1N 76186873 572962345 /nfs/dbraw/zinc/96/23/45/572962345.db2.gz MSVGTNHAMLXULH-MRVPVSSYSA-N -1 3 198.197 0.753 10 0 ACAEHM COC(=O)c1cnc([C@H](C)OC)[n-]1 86591031 572963792 /nfs/dbraw/zinc/96/37/92/572963792.db2.gz RJSDYADASUZNEU-YFKPBYRVSA-N -1 3 184.195 0.904 10 0 ACAEHM COC(=O)c1c[n-]c([C@H](C)OC)n1 86591031 572963794 /nfs/dbraw/zinc/96/37/94/572963794.db2.gz RJSDYADASUZNEU-YFKPBYRVSA-N -1 3 184.195 0.904 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cc(F)ccc1N 76186872 572963294 /nfs/dbraw/zinc/96/32/94/572963294.db2.gz MSVGTNHAMLXULH-QMMMGPOBSA-N -1 3 198.197 0.753 10 0 ACAEHM CC(C)=C[S@@](=O)C[C@@H](N)C(=O)[O-] 238173145 572963637 /nfs/dbraw/zinc/96/36/37/572963637.db2.gz IXUDUWUBWXPQBX-SREIQFSDSA-N -1 3 191.252 0.071 10 0 ACAEHM CC(C)=C[S@](=O)C[C@H](N)C(=O)[O-] 238173201 572964715 /nfs/dbraw/zinc/96/47/15/572964715.db2.gz IXUDUWUBWXPQBX-QTTZVWFDSA-N -1 3 191.252 0.071 10 0 ACAEHM CNCc1cc(=O)[n-]c([C@@H](C)OC)n1 86591946 572964988 /nfs/dbraw/zinc/96/49/88/572964988.db2.gz MABIQSXNLRAPNI-ZCFIWIBFSA-N -1 3 197.238 0.197 10 0 ACAEHM CC(C)=C[S@](=O)C[C@@H](N)C(=O)[O-] 238173187 572965014 /nfs/dbraw/zinc/96/50/14/572965014.db2.gz IXUDUWUBWXPQBX-INWYIAFRSA-N -1 3 191.252 0.071 10 0 ACAEHM COC(=O)c1cnc([C@@H](C)OC)[n-]1 86591033 572965017 /nfs/dbraw/zinc/96/50/17/572965017.db2.gz RJSDYADASUZNEU-RXMQYKEDSA-N -1 3 184.195 0.904 10 0 ACAEHM COC(=O)c1c[n-]c([C@@H](C)OC)n1 86591033 572965019 /nfs/dbraw/zinc/96/50/19/572965019.db2.gz RJSDYADASUZNEU-RXMQYKEDSA-N -1 3 184.195 0.904 10 0 ACAEHM CN(C)CCSC(F)(F)C(=O)[O-] 88099623 572965093 /nfs/dbraw/zinc/96/50/93/572965093.db2.gz WANBGKRXLXAFSP-UHFFFAOYSA-N -1 3 199.222 0.959 10 0 ACAEHM CCOCCCC(=O)c1cnn[n-]1 689517162 572965610 /nfs/dbraw/zinc/96/56/10/572965610.db2.gz IDXWXLPAJCJVSW-UHFFFAOYSA-N -1 3 183.211 0.804 10 0 ACAEHM CCOCCCC(=O)c1c[n-]nn1 689517162 572965613 /nfs/dbraw/zinc/96/56/13/572965613.db2.gz IDXWXLPAJCJVSW-UHFFFAOYSA-N -1 3 183.211 0.804 10 0 ACAEHM CCOCCCC(=O)c1cn[n-]n1 689517162 572965615 /nfs/dbraw/zinc/96/56/15/572965615.db2.gz IDXWXLPAJCJVSW-UHFFFAOYSA-N -1 3 183.211 0.804 10 0 ACAEHM Cc1ccc(CNCC(=O)[O-])nc1 88134976 572968641 /nfs/dbraw/zinc/96/86/41/572968641.db2.gz JIIOIQZMGRFTFT-UHFFFAOYSA-N -1 3 180.207 0.564 10 0 ACAEHM CCC1CN(CCOCC(=O)[O-])C1 86687259 572970559 /nfs/dbraw/zinc/97/05/59/572970559.db2.gz BJKAONMKYDPOLS-UHFFFAOYSA-N -1 3 187.239 0.429 10 0 ACAEHM O=C([O-])COCCN1CCCCC1 86687255 572970874 /nfs/dbraw/zinc/97/08/74/572970874.db2.gz CVLMZHPHYCWRFQ-UHFFFAOYSA-N -1 3 187.239 0.574 10 0 ACAEHM CCCC1CN(C[C@@H](O)C(=O)[O-])C1 86686683 572971117 /nfs/dbraw/zinc/97/11/17/572971117.db2.gz LPBROMOLGKWWDI-MRVPVSSYSA-N -1 3 187.239 0.164 10 0 ACAEHM CCCC1CN(C[C@H](O)C(=O)[O-])C1 86686681 572971492 /nfs/dbraw/zinc/97/14/92/572971492.db2.gz LPBROMOLGKWWDI-QMMMGPOBSA-N -1 3 187.239 0.164 10 0 ACAEHM C[C@H]1CCN1CCOCC(=O)[O-] 86687263 572971672 /nfs/dbraw/zinc/97/16/72/572971672.db2.gz QWSPDGHSTPZNLB-ZETCQYMHSA-N -1 3 173.212 0.182 10 0 ACAEHM O=C([O-])COCCN1CC2(CCC2)C1 86687249 572971678 /nfs/dbraw/zinc/97/16/78/572971678.db2.gz JQUVTAVGLOOSAF-UHFFFAOYSA-N -1 3 199.250 0.574 10 0 ACAEHM CC[C@H](CN1CCOCC1)C(=O)[O-] 86685971 572971710 /nfs/dbraw/zinc/97/17/10/572971710.db2.gz PEGLRXRNFUMUFH-MRVPVSSYSA-N -1 3 187.239 0.429 10 0 ACAEHM CC1CN(CCOCC(=O)[O-])C1 86687250 572971778 /nfs/dbraw/zinc/97/17/78/572971778.db2.gz GBXSYYJOGIKSDN-UHFFFAOYSA-N -1 3 173.212 0.039 10 0 ACAEHM CC[C@@H](CN1CCOCC1)C(=O)[O-] 86685969 572971990 /nfs/dbraw/zinc/97/19/90/572971990.db2.gz PEGLRXRNFUMUFH-QMMMGPOBSA-N -1 3 187.239 0.429 10 0 ACAEHM O=C([O-])CCCN1CC2(CC2)C1 86683176 572973819 /nfs/dbraw/zinc/97/38/19/572973819.db2.gz OTQDGAKOPIPNCP-UHFFFAOYSA-N -1 3 169.224 0.947 10 0 ACAEHM CC(C)c1nnc(C[C@@H](N)C(=O)[O-])o1 238188499 572974141 /nfs/dbraw/zinc/97/41/41/572974141.db2.gz KWBMLDRSAHWBJK-RXMQYKEDSA-N -1 3 199.210 0.147 10 0 ACAEHM CCCC(=O)[N-]OC 59602955 572977598 /nfs/dbraw/zinc/97/75/98/572977598.db2.gz NIMJYJAQJPIOBE-UHFFFAOYSA-N -1 3 117.148 0.464 10 0 ACAEHM CCCCCCNc1nnc(=O)[n-]n1 238190494 572977682 /nfs/dbraw/zinc/97/76/82/572977682.db2.gz FZMDNHKJWCORKE-UHFFFAOYSA-N -1 3 197.242 0.964 10 0 ACAEHM CCCCCNc1cc(=O)[n-]c(N)n1 238190847 572978242 /nfs/dbraw/zinc/97/82/42/572978242.db2.gz YFDYWVQZFNHGBR-UHFFFAOYSA-N -1 3 196.254 0.954 10 0 ACAEHM CC(C)OCCc1cc(=O)[n-]c(N)n1 238194991 572979103 /nfs/dbraw/zinc/97/91/03/572979103.db2.gz DEXPECBCNXMATB-UHFFFAOYSA-N -1 3 197.238 0.732 10 0 ACAEHM CC(C)CCCN1CC(=O)[N-]C1=O 86786726 572980421 /nfs/dbraw/zinc/98/04/21/572980421.db2.gz BWGXALWZWIMKJH-UHFFFAOYSA-N -1 3 184.239 0.974 10 0 ACAEHM C[C@@H]([NH2+]Cc1ccc([O-])cn1)C(=O)[O-] 86791631 572980596 /nfs/dbraw/zinc/98/05/96/572980596.db2.gz GLPYYWUICUHCPE-ZCFIWIBFSA-N -1 3 196.206 0.350 10 0 ACAEHM O=C([O-])CC[NH2+]Cc1ccc([O-])cn1 86790683 572980652 /nfs/dbraw/zinc/98/06/52/572980652.db2.gz YUZOLUCJKJPMGU-UHFFFAOYSA-N -1 3 196.206 0.352 10 0 ACAEHM COCCNCc1ccc([O-])cn1 86789923 572980869 /nfs/dbraw/zinc/98/08/69/572980869.db2.gz LQLZLPDSHOURNT-UHFFFAOYSA-N -1 3 182.223 0.523 10 0 ACAEHM C[C@H]([NH2+]Cc1ccc([O-])cn1)C(=O)[O-] 86791628 572981013 /nfs/dbraw/zinc/98/10/13/572981013.db2.gz GLPYYWUICUHCPE-LURJTMIESA-N -1 3 196.206 0.350 10 0 ACAEHM C[C@H](Oc1ccc(CN)nc1)C(=O)[O-] 86789713 572981083 /nfs/dbraw/zinc/98/10/83/572981083.db2.gz DVZKSFRJJLDLAH-LURJTMIESA-N -1 3 196.206 0.392 10 0 ACAEHM CSCCCN1CC(=O)[N-]C1=O 86786477 572981135 /nfs/dbraw/zinc/98/11/35/572981135.db2.gz MMRAQDGCVBLTBG-UHFFFAOYSA-N -1 3 188.252 0.291 10 0 ACAEHM CCOCCNCc1ccc([O-])cn1 86790924 572981155 /nfs/dbraw/zinc/98/11/55/572981155.db2.gz FPZLEIGOLMOZRG-UHFFFAOYSA-N -1 3 196.250 0.913 10 0 ACAEHM CO[C@@H]1CN(/C=C/C(=O)[O-])CC[C@H]1C 299901040 572982902 /nfs/dbraw/zinc/98/29/02/572982902.db2.gz ALFVPJSPYBRFFF-FVOAXITGSA-N -1 3 199.250 0.942 10 0 ACAEHM CO[C@H]1CN(/C=C/C(=O)[O-])CC[C@H]1C 299901041 572983401 /nfs/dbraw/zinc/98/34/01/572983401.db2.gz ALFVPJSPYBRFFF-OGSWXMBVSA-N -1 3 199.250 0.942 10 0 ACAEHM N[C@H](CSc1ncco1)C(=O)[O-] 236313246 572984239 /nfs/dbraw/zinc/98/42/39/572984239.db2.gz AXNZLOBMJFMFFY-SCSAIBSYSA-N -1 3 188.208 0.179 10 0 ACAEHM C[C@H]1CCN(C/C=C/C(=O)[O-])C[C@H]1O 299920593 572985409 /nfs/dbraw/zinc/98/54/09/572985409.db2.gz YFUKQPLBFWCXTK-AHQHDXANSA-N -1 3 199.250 0.330 10 0 ACAEHM C[C@@H]1CCN(C/C=C/C(=O)[O-])C[C@H]1O 299920595 572985726 /nfs/dbraw/zinc/98/57/26/572985726.db2.gz YFUKQPLBFWCXTK-KHVQUVQLSA-N -1 3 199.250 0.330 10 0 ACAEHM CCCc1nc(NC)cc(=O)[n-]1 87907872 572994008 /nfs/dbraw/zinc/99/40/08/572994008.db2.gz DFUQSEBCBOOBJY-UHFFFAOYSA-N -1 3 167.212 0.764 10 0 ACAEHM O=C([O-])[C@H]1CN[C@H](C2CCC2)CO1 257915717 572993356 /nfs/dbraw/zinc/99/33/56/572993356.db2.gz QVNTUJMNWSHVHT-JGVFFNPUSA-N -1 3 185.223 0.228 10 0 ACAEHM O=C([O-])c1ccnc([C@@H]2CCN2)c1 104525022 572994037 /nfs/dbraw/zinc/99/40/37/572994037.db2.gz CDRLGVCIDZKSEL-ZETCQYMHSA-N -1 3 178.191 0.814 10 0 ACAEHM CCCc1nc(NN)cc(=O)[n-]1 87908252 572994533 /nfs/dbraw/zinc/99/45/33/572994533.db2.gz KZPHVMMJGZBCPA-UHFFFAOYSA-N -1 3 168.200 0.008 10 0 ACAEHM C[C@H](O)Cc1ncc2c([O-])cccn12 258468474 572994780 /nfs/dbraw/zinc/99/47/80/572994780.db2.gz HMMAOPVBNKMBKM-ZETCQYMHSA-N -1 3 192.218 0.963 10 0 ACAEHM CN[C@H](CO)c1ncccc1[O-] 104524630 572994974 /nfs/dbraw/zinc/99/49/74/572994974.db2.gz KYDPADIRJIAWLO-ZCFIWIBFSA-N -1 3 168.196 0.040 10 0 ACAEHM CCNC(=O)[N-]C(=S)OC 238241630 572995120 /nfs/dbraw/zinc/99/51/20/572995120.db2.gz QLZXWWCCSLGCFO-UHFFFAOYSA-N -1 3 162.214 0.237 10 0 ACAEHM O=C([O-])[C@H]1CN[C@@H](C2CCC2)CO1 257915716 572995527 /nfs/dbraw/zinc/99/55/27/572995527.db2.gz QVNTUJMNWSHVHT-HTQZYQBOSA-N -1 3 185.223 0.228 10 0 ACAEHM O=C([O-])[C@@H]1CN[C@@H](C2CCC2)CO1 257915719 572995629 /nfs/dbraw/zinc/99/56/29/572995629.db2.gz QVNTUJMNWSHVHT-SFYZADRCSA-N -1 3 185.223 0.228 10 0 ACAEHM NCc1sncc1C(=O)[O-] 257916404 572995792 /nfs/dbraw/zinc/99/57/92/572995792.db2.gz MSQSECFJBCTIQN-UHFFFAOYSA-N -1 3 158.182 0.300 10 0 ACAEHM O=C([O-])[C@@H]1CN[C@H](C2CCC2)CO1 257915721 572996497 /nfs/dbraw/zinc/99/64/97/572996497.db2.gz QVNTUJMNWSHVHT-YUMQZZPRSA-N -1 3 185.223 0.228 10 0 ACAEHM CC(C)c1nc(NN)cc(=O)[n-]1 87917007 572996788 /nfs/dbraw/zinc/99/67/88/572996788.db2.gz KSSCDJHLPNUDDS-UHFFFAOYSA-N -1 3 168.200 0.179 10 0 ACAEHM CCc1nc(NC)cc(=O)[n-]1 87906608 572996797 /nfs/dbraw/zinc/99/67/97/572996797.db2.gz UCVOQRRNUSDKKR-UHFFFAOYSA-N -1 3 153.185 0.374 10 0 ACAEHM NN=c1[n-]ncc2ccoc12 104532959 572996818 /nfs/dbraw/zinc/99/68/18/572996818.db2.gz ODQORDRPAIUHRZ-UHFFFAOYSA-N -1 3 150.141 0.508 10 0 ACAEHM O=C([O-])c1ccc([C@@H]2CCN2)nc1 104525996 572996861 /nfs/dbraw/zinc/99/68/61/572996861.db2.gz UXOMUOLRFHVSGN-QMMMGPOBSA-N -1 3 178.191 0.814 10 0 ACAEHM C[C@@H](O)Cc1ncc2c([O-])cccn12 258468472 572997200 /nfs/dbraw/zinc/99/72/00/572997200.db2.gz HMMAOPVBNKMBKM-SSDOTTSWSA-N -1 3 192.218 0.963 10 0 ACAEHM CCNc1cc(=O)[n-]c(CC)n1 87906607 572997309 /nfs/dbraw/zinc/99/73/09/572997309.db2.gz DJLLWWUEKZVGOI-UHFFFAOYSA-N -1 3 167.212 0.764 10 0 ACAEHM O=C([O-])c1cccc([C@@H]2CCN2)n1 104525019 572997485 /nfs/dbraw/zinc/99/74/85/572997485.db2.gz HCBRAFYWHLSNBQ-LURJTMIESA-N -1 3 178.191 0.814 10 0 ACAEHM CCc1nc(NC)c(C)c(=O)[n-]1 87918247 572997626 /nfs/dbraw/zinc/99/76/26/572997626.db2.gz ITOHCPQKCRWVOX-UHFFFAOYSA-N -1 3 167.212 0.682 10 0 ACAEHM CNc1cc(=O)[n-]c(C(C)C)n1 87909296 572997636 /nfs/dbraw/zinc/99/76/36/572997636.db2.gz GNWCYCICLPREPI-UHFFFAOYSA-N -1 3 167.212 0.935 10 0 ACAEHM CC1(c2cc(=O)[n-]c(N)n2)CC1 238241190 572997665 /nfs/dbraw/zinc/99/76/65/572997665.db2.gz BVZBLIYFPDNQND-UHFFFAOYSA-N -1 3 165.196 0.816 10 0 ACAEHM c1ncc2nc(-c3cc[nH]n3)[n-]c2n1 113269131 572997684 /nfs/dbraw/zinc/99/76/84/572997684.db2.gz NEPMXQYRVWQRHE-UHFFFAOYSA-N -1 3 186.178 0.743 10 0 ACAEHM CCOCCSC(=S)[N-]N 104533079 572998038 /nfs/dbraw/zinc/99/80/38/572998038.db2.gz GEOPYPWVPJOBQG-UHFFFAOYSA-N -1 3 180.298 0.504 10 0 ACAEHM C[C@@H](O)c1ccc([C@H](N)C(=O)[O-])cc1 258209668 572998456 /nfs/dbraw/zinc/99/84/56/572998456.db2.gz ZDZPLBPJEXWIPM-MUWHJKNJSA-N -1 3 195.218 0.824 10 0 ACAEHM CC(C)C[C@H]1COC[C@@H](C(=O)[O-])N1 257922278 572999157 /nfs/dbraw/zinc/99/91/57/572999157.db2.gz RPRSSWOLQRBZCM-YUMQZZPRSA-N -1 3 187.239 0.474 10 0 ACAEHM C[C@@]1(NN)[N-]c2ccccc2C(=O)O1 104533178 572999200 /nfs/dbraw/zinc/99/92/00/572999200.db2.gz MRGHMMGLQYMVES-VIFPVBQESA-N -1 3 193.206 0.406 10 0 ACAEHM CC(C)N1CC([C@@H](F)C(=O)[O-])C1 257919458 572999631 /nfs/dbraw/zinc/99/96/31/572999631.db2.gz RFINFUQGGGVLOM-SSDOTTSWSA-N -1 3 175.203 0.749 10 0 ACAEHM CC(C)NCc1c[nH]nc1C(=O)[O-] 257919606 573000367 /nfs/dbraw/zinc/00/03/67/573000367.db2.gz NJNLNLUUQGIADN-UHFFFAOYSA-N -1 3 183.211 0.606 10 0 ACAEHM CC(C)SC(=S)[N-]N 104536871 573000456 /nfs/dbraw/zinc/00/04/56/573000456.db2.gz RQWJYSBYRWBAKY-UHFFFAOYSA-N -1 3 150.272 0.876 10 0 ACAEHM CC(C)C[C@H]1COC[C@H](C(=O)[O-])N1 257922275 573000559 /nfs/dbraw/zinc/00/05/59/573000559.db2.gz RPRSSWOLQRBZCM-JGVFFNPUSA-N -1 3 187.239 0.474 10 0 ACAEHM CC(C)C[C@@H]1COC[C@@H](C(=O)[O-])N1 257922277 573000679 /nfs/dbraw/zinc/00/06/79/573000679.db2.gz RPRSSWOLQRBZCM-SFYZADRCSA-N -1 3 187.239 0.474 10 0 ACAEHM C[C@@H](O)c1ccc([C@@H](N)C(=O)[O-])cc1 258209663 573000581 /nfs/dbraw/zinc/00/05/81/573000581.db2.gz ZDZPLBPJEXWIPM-HZGVNTEJSA-N -1 3 195.218 0.824 10 0 ACAEHM COC(=O)C(F)=C([O-])C1CCC1 257918540 573000590 /nfs/dbraw/zinc/00/05/90/573000590.db2.gz RFERBPJRBMSDIL-ZCFIWIBFSA-N -1 3 174.171 0.867 10 0 ACAEHM CO[C@@H](C)COC(=O)c1cn[n-]c1 308219910 573001585 /nfs/dbraw/zinc/00/15/85/573001585.db2.gz BYRQCZKRUVHQEP-LURJTMIESA-N -1 3 184.195 0.601 10 0 ACAEHM COCCSC(=S)[N-]N 104546713 573001973 /nfs/dbraw/zinc/00/19/73/573001973.db2.gz SLQSLAPXEZWLOI-UHFFFAOYSA-N -1 3 166.271 0.114 10 0 ACAEHM N[C@@H]1CCCn2c1cnc2C(=O)[O-] 104533562 573002087 /nfs/dbraw/zinc/00/20/87/573002087.db2.gz JKAPDCHYNONZPC-RXMQYKEDSA-N -1 3 181.195 0.375 10 0 ACAEHM CC(C)N1CC([C@H](F)C(=O)[O-])C1 257919462 573002277 /nfs/dbraw/zinc/00/22/77/573002277.db2.gz RFINFUQGGGVLOM-ZETCQYMHSA-N -1 3 175.203 0.749 10 0 ACAEHM CCOC(=O)c1c[n-]c(=NN)s1 104544012 573002412 /nfs/dbraw/zinc/00/24/12/573002412.db2.gz ANYIZFZPNSHWHN-UHFFFAOYSA-N -1 3 187.224 0.605 10 0 ACAEHM CCOC(=O)c1ccc([O-])c(NN)c1 104538538 573002540 /nfs/dbraw/zinc/00/25/40/573002540.db2.gz LAKMVSYUUWJXBF-UHFFFAOYSA-N -1 3 196.206 0.855 10 0 ACAEHM C[C@@H](F)CCOC(=O)c1cnn[n-]1 308220386 573002657 /nfs/dbraw/zinc/00/26/57/573002657.db2.gz BUHGXCBJQMNGQU-RXMQYKEDSA-N -1 3 187.174 0.710 10 0 ACAEHM C[C@@H](F)CCOC(=O)c1c[n-]nn1 308220386 573002661 /nfs/dbraw/zinc/00/26/61/573002661.db2.gz BUHGXCBJQMNGQU-RXMQYKEDSA-N -1 3 187.174 0.710 10 0 ACAEHM NNC(=S)Nc1ccccc1[O-] 104534371 573002963 /nfs/dbraw/zinc/00/29/63/573002963.db2.gz UPBUGAWJPPEHFU-UHFFFAOYSA-N -1 3 183.236 0.552 10 0 ACAEHM CO[C@H](C)COC(=O)c1cn[n-]c1 308219912 573003015 /nfs/dbraw/zinc/00/30/15/573003015.db2.gz BYRQCZKRUVHQEP-ZCFIWIBFSA-N -1 3 184.195 0.601 10 0 ACAEHM N[C@H]1CCCn2c1cnc2C(=O)[O-] 104533557 573003299 /nfs/dbraw/zinc/00/32/99/573003299.db2.gz JKAPDCHYNONZPC-YFKPBYRVSA-N -1 3 181.195 0.375 10 0 ACAEHM CC[C@H](C)[N-]S(=O)(=O)C(F)F 82367353 573003345 /nfs/dbraw/zinc/00/33/45/573003345.db2.gz YAKFELVKXUIYGW-BYPYZUCNSA-N -1 3 187.211 0.927 10 0 ACAEHM C[C@]1(NN)[N-]c2ccccc2C(=O)O1 104533176 573003741 /nfs/dbraw/zinc/00/37/41/573003741.db2.gz MRGHMMGLQYMVES-SECBINFHSA-N -1 3 193.206 0.406 10 0 ACAEHM NN=c1[nH]c2c([O-])cccc2o1 258216679 573003786 /nfs/dbraw/zinc/00/37/86/573003786.db2.gz OMCUYEJFRHLXTA-UHFFFAOYSA-N -1 3 165.152 0.819 10 0 ACAEHM CCn1nc([C@@H]2CCCCN2)[n-]c1=O 258215231 573004120 /nfs/dbraw/zinc/00/41/20/573004120.db2.gz XZHRMUBKZBIGCK-ZETCQYMHSA-N -1 3 196.254 0.818 10 0 ACAEHM CN1CCN([C@@H]2CC[C@@H]2C(=O)[O-])CC1 87920168 573004273 /nfs/dbraw/zinc/00/42/73/573004273.db2.gz KNRXYVIVGMPBKY-DTWKUNHWSA-N -1 3 198.266 0.097 10 0 ACAEHM CN1CCN([C@@H]2CC[C@H]2C(=O)[O-])CC1 87920170 573004692 /nfs/dbraw/zinc/00/46/92/573004692.db2.gz KNRXYVIVGMPBKY-RKDXNWHRSA-N -1 3 198.266 0.097 10 0 ACAEHM O=S(=O)([N-]C1CC1)C(F)F 82367380 573005173 /nfs/dbraw/zinc/00/51/73/573005173.db2.gz OPPZJSDAOQKOOO-UHFFFAOYSA-N -1 3 171.168 0.291 10 0 ACAEHM CCn1nc([C@H]2CCCCN2)[n-]c1=O 258215229 573005552 /nfs/dbraw/zinc/00/55/52/573005552.db2.gz XZHRMUBKZBIGCK-SSDOTTSWSA-N -1 3 196.254 0.818 10 0 ACAEHM OCc1nc(-c2ccco2)n[n-]1 85383932 573005737 /nfs/dbraw/zinc/00/57/37/573005737.db2.gz DBARKNFIKVJKCN-UHFFFAOYSA-N -1 3 165.152 0.557 10 0 ACAEHM CN1CCN([C@H]2CC[C@H]2C(=O)[O-])CC1 87920171 573005770 /nfs/dbraw/zinc/00/57/70/573005770.db2.gz KNRXYVIVGMPBKY-BDAKNGLRSA-N -1 3 198.266 0.097 10 0 ACAEHM Cc1c(NN)nc(C(C)(C)C)[n-]c1=O 87919180 573005793 /nfs/dbraw/zinc/00/57/93/573005793.db2.gz FYXAOZNNGNWPSP-UHFFFAOYSA-N -1 3 196.254 0.661 10 0 ACAEHM Cc1c(NN)nc(C(C)C)[n-]c1=O 87919177 573006289 /nfs/dbraw/zinc/00/62/89/573006289.db2.gz YZLJRGXBBQXJJB-UHFFFAOYSA-N -1 3 182.227 0.487 10 0 ACAEHM CCCc1nc(NN)c(C)c(=O)[n-]1 87919176 573006624 /nfs/dbraw/zinc/00/66/24/573006624.db2.gz QAKBUCRSVBOSKK-UHFFFAOYSA-N -1 3 182.227 0.316 10 0 ACAEHM CC[C@@H](C)[N-]S(=O)(=O)C(F)F 82367352 573007130 /nfs/dbraw/zinc/00/71/30/573007130.db2.gz YAKFELVKXUIYGW-SCSAIBSYSA-N -1 3 187.211 0.927 10 0 ACAEHM CCCSC(=S)[N-]N 104552827 573007131 /nfs/dbraw/zinc/00/71/31/573007131.db2.gz BEAZLHUQRWEPRZ-UHFFFAOYSA-N -1 3 150.272 0.878 10 0 ACAEHM O=C([O-])[C@@]1(F)CCN(C2CC2)C1 259598838 573007308 /nfs/dbraw/zinc/00/73/08/573007308.db2.gz CZDOVVYXGOGKFG-MRVPVSSYSA-N -1 3 173.187 0.647 10 0 ACAEHM CC(C)C[N-]S(=O)(=O)C(F)F 82367384 573007337 /nfs/dbraw/zinc/00/73/37/573007337.db2.gz VUVZQUANOAQFNI-UHFFFAOYSA-N -1 3 187.211 0.784 10 0 ACAEHM NN=c1[n-]c(F)cc(F)c1F 104549822 573007373 /nfs/dbraw/zinc/00/73/73/573007373.db2.gz ZPDFARRNZUFJPJ-UHFFFAOYSA-N -1 3 163.102 0.785 10 0 ACAEHM NCn1cnc2cc([O-])ccc2c1=O 258214471 573007587 /nfs/dbraw/zinc/00/75/87/573007587.db2.gz OIEWRAMZYLNARV-UHFFFAOYSA-N -1 3 191.190 0.018 10 0 ACAEHM Cc1nc2c(=NN)[n-]nc(C)c2s1 104554917 573008069 /nfs/dbraw/zinc/00/80/69/573008069.db2.gz MWSDWEBTLXNPNE-UHFFFAOYSA-N -1 3 195.251 0.989 10 0 ACAEHM O=C([O-])[C@]1(F)CCN(C2CC2)C1 259598850 573009084 /nfs/dbraw/zinc/00/90/84/573009084.db2.gz CZDOVVYXGOGKFG-QMMMGPOBSA-N -1 3 173.187 0.647 10 0 ACAEHM Nc1ccncc1CCC(=O)[O-] 87925753 573009128 /nfs/dbraw/zinc/00/91/28/573009128.db2.gz ZQWJURVGTUDJSM-UHFFFAOYSA-N -1 3 166.180 0.681 10 0 ACAEHM COC([O-])=NOCc1cccnc1 308222450 573009564 /nfs/dbraw/zinc/00/95/64/573009564.db2.gz DGPUCCIZIMEAOY-UHFFFAOYSA-N -1 3 182.179 0.869 10 0 ACAEHM COC(=O)[N-]OCc1cccnc1 308222450 573009569 /nfs/dbraw/zinc/00/95/69/573009569.db2.gz DGPUCCIZIMEAOY-UHFFFAOYSA-N -1 3 182.179 0.869 10 0 ACAEHM C[C@@H](Cc1cnccc1N)C(=O)[O-] 87925575 573009949 /nfs/dbraw/zinc/00/99/49/573009949.db2.gz ZOBXGXNNZQUQRC-LURJTMIESA-N -1 3 180.207 0.927 10 0 ACAEHM C[C@H](Cc1cnccc1N)C(=O)[O-] 87925576 573010560 /nfs/dbraw/zinc/01/05/60/573010560.db2.gz ZOBXGXNNZQUQRC-ZCFIWIBFSA-N -1 3 180.207 0.927 10 0 ACAEHM CC(=O)CC1(C(=O)[O-])CCN(C)CC1 258217289 573011811 /nfs/dbraw/zinc/01/18/11/573011811.db2.gz YGTHCZDLRYGNBB-UHFFFAOYSA-N -1 3 199.250 0.762 10 0 ACAEHM CCC(C)(C)N1CC(N)(C(=O)[O-])C1 238253283 573013037 /nfs/dbraw/zinc/01/30/37/573013037.db2.gz RSAQMSVLQGZMMH-UHFFFAOYSA-N -1 3 186.255 0.273 10 0 ACAEHM Cc1nc2c([O-])cccn2c1CO 141699816 573013250 /nfs/dbraw/zinc/01/32/50/573013250.db2.gz OQTSACHWSVSGQR-UHFFFAOYSA-N -1 3 178.191 0.841 10 0 ACAEHM CC[C@H]1CNC[C@H](CC(=O)[O-])O1 123433142 573015336 /nfs/dbraw/zinc/01/53/36/573015336.db2.gz RHPAOBPNGZQWFP-BQBZGAKWSA-N -1 3 173.212 0.228 10 0 ACAEHM NNc1ccc(C=O)c([O-])c1 104560841 573015640 /nfs/dbraw/zinc/01/56/40/573015640.db2.gz QSXXIEYEMVXHOW-UHFFFAOYSA-N -1 3 152.153 0.490 10 0 ACAEHM O=C([O-])[C@H]1CCN[C@@H](c2ccno2)C1 82385994 573016485 /nfs/dbraw/zinc/01/64/85/573016485.db2.gz YFVVCFRUFSMKKC-NKWVEPMBSA-N -1 3 196.206 0.800 10 0 ACAEHM O=C([O-])[C@@H]1CCN[C@H](c2ccno2)C1 82385991 573016893 /nfs/dbraw/zinc/01/68/93/573016893.db2.gz YFVVCFRUFSMKKC-RQJHMYQMSA-N -1 3 196.206 0.800 10 0 ACAEHM C[C@@H](Nc1ncc[nH]1)C(=O)[O-] 141702550 573016926 /nfs/dbraw/zinc/01/69/26/573016926.db2.gz YZSOPZXHDQUUJP-SCSAIBSYSA-N -1 3 155.157 0.295 10 0 ACAEHM Cc1nnc(=S)[n-]c1NN 104565922 573016975 /nfs/dbraw/zinc/01/69/75/573016975.db2.gz ZYJOBARMROKPKP-UHFFFAOYSA-N -1 3 157.202 0.128 10 0 ACAEHM O=C([O-])[C@@H]1CCN[C@@H](c2ccno2)C1 82385992 573017078 /nfs/dbraw/zinc/01/70/78/573017078.db2.gz YFVVCFRUFSMKKC-RNFRBKRXSA-N -1 3 196.206 0.800 10 0 ACAEHM CCCc1nc2c(=O)[n-]c(C)nc2[nH]1 238254034 573017674 /nfs/dbraw/zinc/01/76/74/573017674.db2.gz RSZVIILLYPCDLM-UHFFFAOYSA-N -1 3 192.222 0.907 10 0 ACAEHM CN(C)C[C@@H]1[C@H](C(=O)[O-])C1(F)F 714792788 573018202 /nfs/dbraw/zinc/01/82/02/573018202.db2.gz BWKPOHDGJRQAFI-RFZPGFLSSA-N -1 3 179.166 0.514 10 0 ACAEHM O=C([O-])[C@H]1CCN[C@H](c2ccno2)C1 82385993 573018752 /nfs/dbraw/zinc/01/87/52/573018752.db2.gz YFVVCFRUFSMKKC-BQBZGAKWSA-N -1 3 196.206 0.800 10 0 ACAEHM COC(=O)[C@@H](C)c1cc(=O)[n-]c(=O)[nH]1 259595578 573019613 /nfs/dbraw/zinc/01/96/13/573019613.db2.gz GGKHCPUBDXSOLM-BYPYZUCNSA-N -1 3 198.178 0.164 10 0 ACAEHM Cc1ccncc1[C@@H](N)C(=O)[O-] 82403090 573020963 /nfs/dbraw/zinc/02/09/63/573020963.db2.gz KMDZYPLSKYJQCG-SSDOTTSWSA-N -1 3 166.180 0.474 10 0 ACAEHM CCO[C@@H](C)c1cc(=O)[n-]c(=O)[nH]1 238253932 573021290 /nfs/dbraw/zinc/02/12/90/573021290.db2.gz QDVMMYSGIPDHBA-YFKPBYRVSA-N -1 3 184.195 0.161 10 0 ACAEHM C[C@H](O)[C@H](N)c1ncccc1[O-] 104575869 573021897 /nfs/dbraw/zinc/02/18/97/573021897.db2.gz IMMNDRDYTGNTPH-FSPLSTOPSA-N -1 3 168.196 0.168 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccoc1 104574707 573022242 /nfs/dbraw/zinc/02/22/42/573022242.db2.gz VICKFMDNXLNHBT-ZETCQYMHSA-N -1 3 155.153 0.538 10 0 ACAEHM [O-]c1cncc([C@H]2COCCN2)c1 104574672 573022111 /nfs/dbraw/zinc/02/21/11/573022111.db2.gz CLONVKLYRFUGHM-SECBINFHSA-N -1 3 180.207 0.448 10 0 ACAEHM Cc1cccc([C@@H](N)C(=O)[O-])c1N 104577063 573022378 /nfs/dbraw/zinc/02/23/78/573022378.db2.gz LRURKGUNWXJHAG-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM Cc1ccc(-n2nn[n-]c2=NN)cc1 113690509 573022559 /nfs/dbraw/zinc/02/25/59/573022559.db2.gz UMIVTAZNXDPLNL-UHFFFAOYSA-N -1 3 190.210 0.256 10 0 ACAEHM C[C@H](N1CCOCC1)C1(C(=O)[O-])CC1 258202885 573022818 /nfs/dbraw/zinc/02/28/18/573022818.db2.gz WZXSSEDPSLQSMO-QMMMGPOBSA-N -1 3 199.250 0.572 10 0 ACAEHM COc1cc(N)c2occ([O-])c2c1 113689190 573023817 /nfs/dbraw/zinc/02/38/17/573023817.db2.gz DEKSXDPJXZIMBN-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM Cc1ccccc1-n1nn[n-]c1=NN 113690503 573024327 /nfs/dbraw/zinc/02/43/27/573024327.db2.gz AIMZLZMUBXOORN-UHFFFAOYSA-N -1 3 190.210 0.256 10 0 ACAEHM N[C@@H]1c2ccccc2O[C@H]1C(=O)[O-] 113689439 573024007 /nfs/dbraw/zinc/02/40/07/573024007.db2.gz HUIVRCNWABHQSV-HTQZYQBOSA-N -1 3 179.175 0.532 10 0 ACAEHM CC1(C)C(N)=NC(=S)N1[O-] 238255289 573024035 /nfs/dbraw/zinc/02/40/35/573024035.db2.gz MWGXEOAFTZBQGF-UHFFFAOYSA-N -1 3 159.214 0.112 10 0 ACAEHM C[C@@H](O)[C@H](N)c1ncccc1[O-] 104575873 573024155 /nfs/dbraw/zinc/02/41/55/573024155.db2.gz IMMNDRDYTGNTPH-VDTYLAMSSA-N -1 3 168.196 0.168 10 0 ACAEHM N[C@H]1c2ccccc2O[C@H]1C(=O)[O-] 113689436 573024481 /nfs/dbraw/zinc/02/44/81/573024481.db2.gz HUIVRCNWABHQSV-JGVFFNPUSA-N -1 3 179.175 0.532 10 0 ACAEHM COc1cc(N)cc2c([O-])coc12 113689033 573025280 /nfs/dbraw/zinc/02/52/80/573025280.db2.gz UVOXJIPFJRZPFJ-UHFFFAOYSA-N -1 3 179.175 0.853 10 0 ACAEHM Cc1cnccc1[C@](C)(N)C(=O)[O-] 104575824 573025374 /nfs/dbraw/zinc/02/53/74/573025374.db2.gz KKSLDGNFADAVBX-VIFPVBQESA-N -1 3 180.207 0.649 10 0 ACAEHM C[C@H](O)[C@@H](N)c1ncccc1[O-] 104575877 573025688 /nfs/dbraw/zinc/02/56/88/573025688.db2.gz IMMNDRDYTGNTPH-CAHLUQPWSA-N -1 3 168.196 0.168 10 0 ACAEHM Cc1ccncc1[C@H](N)C(=O)[O-] 82403089 573025796 /nfs/dbraw/zinc/02/57/96/573025796.db2.gz KMDZYPLSKYJQCG-ZETCQYMHSA-N -1 3 166.180 0.474 10 0 ACAEHM Cc1cncc([C@@](C)(N)C(=O)[O-])c1 104573506 573026046 /nfs/dbraw/zinc/02/60/46/573026046.db2.gz COZOOBDWPRQHPJ-SECBINFHSA-N -1 3 180.207 0.649 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccncc1F 104576745 573026650 /nfs/dbraw/zinc/02/66/50/573026650.db2.gz OAUVKCBQMUCKMC-MRVPVSSYSA-N -1 3 184.170 0.479 10 0 ACAEHM Nc1cc(F)ccc1[C@@H](N)C(=O)[O-] 104577026 573026339 /nfs/dbraw/zinc/02/63/39/573026339.db2.gz OBZDZEUBTXFOIL-SSDOTTSWSA-N -1 3 184.170 0.492 10 0 ACAEHM CC[C@H](F)COC(=O)c1cnn[n-]1 308229261 573026601 /nfs/dbraw/zinc/02/66/01/573026601.db2.gz OCNOVGNEMOXDSJ-YFKPBYRVSA-N -1 3 187.174 0.710 10 0 ACAEHM CC[C@H](F)COC(=O)c1c[n-]nn1 308229261 573026603 /nfs/dbraw/zinc/02/66/03/573026603.db2.gz OCNOVGNEMOXDSJ-YFKPBYRVSA-N -1 3 187.174 0.710 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccoc1 104574703 573026862 /nfs/dbraw/zinc/02/68/62/573026862.db2.gz VICKFMDNXLNHBT-SSDOTTSWSA-N -1 3 155.153 0.538 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccc(CO)c1 104574344 573027698 /nfs/dbraw/zinc/02/76/98/573027698.db2.gz USNGPAYEAHWXJF-MRVPVSSYSA-N -1 3 181.191 0.263 10 0 ACAEHM O=C1C=C([O-])[C@@H]2CC[C@H]12 113805621 573028484 /nfs/dbraw/zinc/02/84/84/573028484.db2.gz RUSUJAKXQJRXRZ-SYDPRGILSA-N -1 3 124.139 0.555 10 0 ACAEHM CCNCc1cn(C)c(C(=O)[O-])n1 258230802 573029166 /nfs/dbraw/zinc/02/91/66/573029166.db2.gz PWYOMBCXIKZJCM-UHFFFAOYSA-N -1 3 183.211 0.228 10 0 ACAEHM Cc1c(O)cccc1[C@@H](N)C(=O)[O-] 104579068 573029580 /nfs/dbraw/zinc/02/95/80/573029580.db2.gz WRPGPNSWYXPZHS-MRVPVSSYSA-N -1 3 181.191 0.785 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccnc(F)c1 104577306 573030619 /nfs/dbraw/zinc/03/06/19/573030619.db2.gz VPIZZGSHIPNABZ-MRVPVSSYSA-N -1 3 184.170 0.479 10 0 ACAEHM Cc1cc([C@@H](N)C(=O)[O-])ccc1N 104579586 573030716 /nfs/dbraw/zinc/03/07/16/573030716.db2.gz BSJFKRFHJCKMTM-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM CCC[C@H](N)c1nc(C)cc(=O)[n-]1 82425462 573031513 /nfs/dbraw/zinc/03/15/13/573031513.db2.gz AZKUOKUKOZIBJM-ZETCQYMHSA-N -1 3 181.239 0.878 10 0 ACAEHM Cc1ccc([C@@H](N)C(=O)[O-])c(N)c1 104579634 573031438 /nfs/dbraw/zinc/03/14/38/573031438.db2.gz OFXBGYHHMOKVGB-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM Cc1cc(C)c([C@](C)(N)C(=O)[O-])[nH]1 104579868 573032728 /nfs/dbraw/zinc/03/27/28/573032728.db2.gz AEIJKXNXMNQYBY-VIFPVBQESA-N -1 3 182.223 0.890 10 0 ACAEHM CC(C)(C)c1nc(C(=O)[O-])c(CN)[nH]1 257931449 573033296 /nfs/dbraw/zinc/03/32/96/573033296.db2.gz BMQWREUEOPFAAB-UHFFFAOYSA-N -1 3 197.238 0.864 10 0 ACAEHM Cc1cc(C)c([C@@](C)(N)C(=O)[O-])[nH]1 104579872 573033281 /nfs/dbraw/zinc/03/32/81/573033281.db2.gz AEIJKXNXMNQYBY-SECBINFHSA-N -1 3 182.223 0.890 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cc[nH]c(=O)c1 104577851 573033369 /nfs/dbraw/zinc/03/33/69/573033369.db2.gz SCSLZQWFNUONKU-QMMMGPOBSA-N -1 3 182.179 0.046 10 0 ACAEHM Nc1c(F)cccc1[C@@H](N)C(=O)[O-] 104578146 573033647 /nfs/dbraw/zinc/03/36/47/573033647.db2.gz JVPLEOHACQVSOQ-SSDOTTSWSA-N -1 3 184.170 0.492 10 0 ACAEHM Cc1cc(N)ccc1[C@@H](N)C(=O)[O-] 104581105 573034583 /nfs/dbraw/zinc/03/45/83/573034583.db2.gz XHJXAAKXFXAZOI-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM CC(C)C1CC(N2CC(=O)[N-]C2=O)C1 714620023 573034899 /nfs/dbraw/zinc/03/48/99/573034899.db2.gz MIGRRWRDWOLDKH-UHFFFAOYSA-N -1 3 196.250 0.973 10 0 ACAEHM C[C@H](NC[C@]1(C)C[C@H]1C)c1nnn[n-]1 714621755 573035003 /nfs/dbraw/zinc/03/50/03/573035003.db2.gz KUGKQFHKMJMNDB-FJXKBIBVSA-N -1 3 195.270 0.896 10 0 ACAEHM Nc1cc([C@@H](N)C(=O)[O-])ccc1F 104581224 573035065 /nfs/dbraw/zinc/03/50/65/573035065.db2.gz IVIZGLNLZZBKBL-SSDOTTSWSA-N -1 3 184.170 0.492 10 0 ACAEHM Cc1ccc([C@@H](N)C(=O)[O-])cc1N 104581813 573035166 /nfs/dbraw/zinc/03/51/66/573035166.db2.gz YARFBCWSVCVKGL-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1N1CC(=O)[N-]C1=O 717063510 573035409 /nfs/dbraw/zinc/03/54/09/573035409.db2.gz BIDIZLVIOYHWJG-CWKFCGSDSA-N -1 3 194.234 0.583 10 0 ACAEHM Cc1ncccc1[C@@](C)(N)C(=O)[O-] 104581522 573035761 /nfs/dbraw/zinc/03/57/61/573035761.db2.gz REOUIPUSSLOWKV-SECBINFHSA-N -1 3 180.207 0.649 10 0 ACAEHM CCc1nc(N(C)C)[n-]c(=O)c1C 82442214 573036084 /nfs/dbraw/zinc/03/60/84/573036084.db2.gz CFSHEVUVZBVAAK-UHFFFAOYSA-N -1 3 181.239 0.707 10 0 ACAEHM O=C1CN([C@H]2C[C@H]2C2CC2)C(=O)[N-]1 717069343 573036526 /nfs/dbraw/zinc/03/65/26/573036526.db2.gz NMUIGCGBLDEWCP-BQBZGAKWSA-N -1 3 180.207 0.337 10 0 ACAEHM CCN1CC([C@@H](F)CC(=O)[O-])C1 257927130 573036608 /nfs/dbraw/zinc/03/66/08/573036608.db2.gz SHKBRBXMSHEDRS-ZETCQYMHSA-N -1 3 175.203 0.751 10 0 ACAEHM NCc1ccc(-c2n[nH]c(=O)[n-]2)nc1 88022285 573037607 /nfs/dbraw/zinc/03/76/07/573037607.db2.gz VURUNYGTNPSVAV-UHFFFAOYSA-N -1 3 191.194 0.031 10 0 ACAEHM CC(C)OC(=O)c1cn[n-]c1 82426829 573037207 /nfs/dbraw/zinc/03/72/07/573037207.db2.gz DGOURJVMLMKIPE-UHFFFAOYSA-N -1 3 154.169 0.975 10 0 ACAEHM O=C1CN([C@H]2C[C@@H]2C2CC2)C(=O)[N-]1 717069362 573037220 /nfs/dbraw/zinc/03/72/20/573037220.db2.gz NMUIGCGBLDEWCP-RQJHMYQMSA-N -1 3 180.207 0.337 10 0 ACAEHM O=C1CN([C@@H]2C[C@@H]2C2CC2)C(=O)[N-]1 717069356 573037238 /nfs/dbraw/zinc/03/72/38/573037238.db2.gz NMUIGCGBLDEWCP-RNFRBKRXSA-N -1 3 180.207 0.337 10 0 ACAEHM O=C1CN([C@@H]2C[C@H]2C2CC2)C(=O)[N-]1 717069351 573037406 /nfs/dbraw/zinc/03/74/06/573037406.db2.gz NMUIGCGBLDEWCP-NKWVEPMBSA-N -1 3 180.207 0.337 10 0 ACAEHM COC(=O)c1nc(C)cc(=S)[n-]1 85446781 573037444 /nfs/dbraw/zinc/03/74/44/573037444.db2.gz QRPZUNADEWRUCF-UHFFFAOYSA-N -1 3 184.220 0.860 10 0 ACAEHM N[C@]1(C(=O)[O-])CCC[C@H]1F 104587751 573037597 /nfs/dbraw/zinc/03/75/97/573037597.db2.gz FGMOLHMIOXUKET-INEUFUBQSA-N -1 3 147.149 0.291 10 0 ACAEHM CCn1[n-]c2c(c1=O)[C@H](C)NC2 259599281 573037642 /nfs/dbraw/zinc/03/76/42/573037642.db2.gz DAQPBLBFMNHNDQ-YFKPBYRVSA-N -1 3 167.212 0.773 10 0 ACAEHM C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1N1CC(=O)[N-]C1=O 717063513 573037692 /nfs/dbraw/zinc/03/76/92/573037692.db2.gz BIDIZLVIOYHWJG-KVPKETBZSA-N -1 3 194.234 0.583 10 0 ACAEHM CC1(O)CCN(C/C=C/C(=O)[O-])CC1 88022715 573037788 /nfs/dbraw/zinc/03/77/88/573037788.db2.gz DVVLDCSANGDUFR-NSCUHMNNSA-N -1 3 199.250 0.474 10 0 ACAEHM Cn1nc(C(=O)[O-])cc1CNC1CC1 257926070 573038498 /nfs/dbraw/zinc/03/84/98/573038498.db2.gz OLDWQJOMNBIANY-UHFFFAOYSA-N -1 3 195.222 0.370 10 0 ACAEHM CC[N-]C(=S)OC 104586651 573038568 /nfs/dbraw/zinc/03/85/68/573038568.db2.gz ZYOAATWGQPZZFV-UHFFFAOYSA-N -1 3 119.189 0.527 10 0 ACAEHM Cc1cc(NC(=O)c2cnn[n-]2)on1 82432133 573038651 /nfs/dbraw/zinc/03/86/51/573038651.db2.gz VQUGQGPYDYLYCP-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM Cc1cc(NC(=O)c2c[n-]nn2)on1 82432133 573038655 /nfs/dbraw/zinc/03/86/55/573038655.db2.gz VQUGQGPYDYLYCP-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM Cc1cc(NC(=O)c2cn[n-]n2)on1 82432133 573038659 /nfs/dbraw/zinc/03/86/59/573038659.db2.gz VQUGQGPYDYLYCP-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM CCN1CC([C@H](F)CC(=O)[O-])C1 257927127 573038723 /nfs/dbraw/zinc/03/87/23/573038723.db2.gz SHKBRBXMSHEDRS-SSDOTTSWSA-N -1 3 175.203 0.751 10 0 ACAEHM COC(=O)c1nccc(=S)[n-]1 85446779 573038872 /nfs/dbraw/zinc/03/88/72/573038872.db2.gz KCVVOCGQIMDYTD-UHFFFAOYSA-N -1 3 170.193 0.552 10 0 ACAEHM CC(C)=C[C@H](N)C(=O)[O-] 104586824 573039809 /nfs/dbraw/zinc/03/98/09/573039809.db2.gz KAHGFLCFAKHKOZ-YFKPBYRVSA-N -1 3 129.159 0.365 10 0 ACAEHM O=C([O-])[C@H]1COC[C@H](C2CCC2)N1 257933473 573040447 /nfs/dbraw/zinc/04/04/47/573040447.db2.gz TZPZXNXEBLFKJT-HTQZYQBOSA-N -1 3 185.223 0.228 10 0 ACAEHM CC(C)[C@H](N)c1nc(N)cc(=O)[n-]1 82450350 573040499 /nfs/dbraw/zinc/04/04/99/573040499.db2.gz BSZZHNVCOAAYRJ-ZETCQYMHSA-N -1 3 182.227 0.008 10 0 ACAEHM Cc1nc(N)c(C(C)C)c(=O)[n-]1 82450900 573040622 /nfs/dbraw/zinc/04/06/22/573040622.db2.gz IUWGNTNSPHINCO-UHFFFAOYSA-N -1 3 167.212 0.784 10 0 ACAEHM CCc1nc(N)c(CC)c(=O)[n-]1 82450793 573040647 /nfs/dbraw/zinc/04/06/47/573040647.db2.gz ISXQXIWNTDHDGL-UHFFFAOYSA-N -1 3 167.212 0.477 10 0 ACAEHM CC[C@](C)(N)c1nc(N)c(C)c(=O)[n-]1 82450456 573041722 /nfs/dbraw/zinc/04/17/22/573041722.db2.gz OQNSQUVQWRVNHD-VIFPVBQESA-N -1 3 196.254 0.244 10 0 ACAEHM CCc1c(N)nc(C2CC2)[n-]c1=O 82450799 573040857 /nfs/dbraw/zinc/04/08/57/573040857.db2.gz OWVLQAXSNHUDFW-UHFFFAOYSA-N -1 3 179.223 0.792 10 0 ACAEHM CCC[C@H](N)c1nc(N)c(C)c(=O)[n-]1 82450316 573041751 /nfs/dbraw/zinc/04/17/51/573041751.db2.gz QOORCTJEFXEFLS-LURJTMIESA-N -1 3 196.254 0.460 10 0 ACAEHM C[C@@H](N)SCC(=O)[O-] 104586109 573041085 /nfs/dbraw/zinc/04/10/85/573041085.db2.gz PKEVDXJXFGNYEN-VKHMYHEASA-N -1 3 135.188 0.109 10 0 ACAEHM [O-]c1ccc2c(c1)nnn2CCO 77019008 573041404 /nfs/dbraw/zinc/04/14/04/573041404.db2.gz BFOPHXQODAFJMP-UHFFFAOYSA-N -1 3 179.179 0.129 10 0 ACAEHM Cc1c(N)nc([C@H](N)C2CC2)[n-]c1=O 82450403 573041493 /nfs/dbraw/zinc/04/14/93/573041493.db2.gz VECUNKUOADFNMF-ZCFIWIBFSA-N -1 3 194.238 0.070 10 0 ACAEHM CCn1[n-]c2c(c1=O)[C@@H](C)NC2 259599263 573041494 /nfs/dbraw/zinc/04/14/94/573041494.db2.gz DAQPBLBFMNHNDQ-RXMQYKEDSA-N -1 3 167.212 0.773 10 0 ACAEHM CCN(CC)c1nc(N)c(C)c(=O)[n-]1 82450760 573041632 /nfs/dbraw/zinc/04/16/32/573041632.db2.gz MLEWLLVVSDWEIF-UHFFFAOYSA-N -1 3 196.254 0.507 10 0 ACAEHM CCC[C@@H](N)c1nc(N)cc(=O)[n-]1 82450314 573041705 /nfs/dbraw/zinc/04/17/05/573041705.db2.gz JDXOVRMHQKVBNW-RXMQYKEDSA-N -1 3 182.227 0.152 10 0 ACAEHM CCc1c(N)nc([C@@H](N)CC)[n-]c1=O 82450285 573042348 /nfs/dbraw/zinc/04/23/48/573042348.db2.gz UJQXRBUCZXSHKX-LURJTMIESA-N -1 3 196.254 0.324 10 0 ACAEHM [O-]c1ccc2c(c1)nnn2CCCO 77019017 573042417 /nfs/dbraw/zinc/04/24/17/573042417.db2.gz YXMATVXZWNTRPA-UHFFFAOYSA-N -1 3 193.206 0.519 10 0 ACAEHM CCC[C@@H](N)c1nc(N)c(C)c(=O)[n-]1 82450318 573042633 /nfs/dbraw/zinc/04/26/33/573042633.db2.gz QOORCTJEFXEFLS-ZCFIWIBFSA-N -1 3 196.254 0.460 10 0 ACAEHM O=C([O-])[C@@H]1COC[C@H](C2CCC2)N1 257933477 573042655 /nfs/dbraw/zinc/04/26/55/573042655.db2.gz TZPZXNXEBLFKJT-SFYZADRCSA-N -1 3 185.223 0.228 10 0 ACAEHM CCCc1c(N)nc([C@@H](C)N)[n-]c1=O 82450224 573042688 /nfs/dbraw/zinc/04/26/88/573042688.db2.gz NVGFOKZAWGNDLW-RXMQYKEDSA-N -1 3 196.254 0.324 10 0 ACAEHM NCC1(F)CCC(C(=O)[O-])CC1 257928140 573042839 /nfs/dbraw/zinc/04/28/39/573042839.db2.gz SNXPKLNRVHVBCE-UHFFFAOYSA-N -1 3 175.203 0.928 10 0 ACAEHM CCCc1nc(N)c(CC)c(=O)[n-]1 82450821 573042940 /nfs/dbraw/zinc/04/29/40/573042940.db2.gz YXVWQTQBUBNBFB-UHFFFAOYSA-N -1 3 181.239 0.867 10 0 ACAEHM CC[C@@H]([NH3+])Cc1nc([O-])c(C)c(=O)[n-]1 82450622 573043022 /nfs/dbraw/zinc/04/30/22/573043022.db2.gz TYRROHRQFRXPBT-ZCFIWIBFSA-N -1 3 197.238 0.064 10 0 ACAEHM O=C([O-])[C@@H]1COC[C@@H](C2CCC2)N1 257933479 573043253 /nfs/dbraw/zinc/04/32/53/573043253.db2.gz TZPZXNXEBLFKJT-YUMQZZPRSA-N -1 3 185.223 0.228 10 0 ACAEHM Nc1cc(=O)[n-]c([C@@H]2CCCCN2)n1 82450074 573043273 /nfs/dbraw/zinc/04/32/73/573043273.db2.gz NLIPNPXMVOZHKJ-LURJTMIESA-N -1 3 194.238 0.167 10 0 ACAEHM CCc1c(N)nc([C@H](N)CC)[n-]c1=O 82450284 573043325 /nfs/dbraw/zinc/04/33/25/573043325.db2.gz UJQXRBUCZXSHKX-ZCFIWIBFSA-N -1 3 196.254 0.324 10 0 ACAEHM Cc1c(N)nc(CC(C)C)[n-]c1=O 82450723 573043344 /nfs/dbraw/zinc/04/33/44/573043344.db2.gz PLHIPMUVRZSRKI-UHFFFAOYSA-N -1 3 181.239 0.859 10 0 ACAEHM Cn1cnc(-c2cncc(=S)[n-]2)n1 714809121 573043412 /nfs/dbraw/zinc/04/34/12/573043412.db2.gz BDNHNKVBECHZKO-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM CC(C)[C@@H](N)c1nc(N)cc(=O)[n-]1 82450351 573043478 /nfs/dbraw/zinc/04/34/78/573043478.db2.gz BSZZHNVCOAAYRJ-SSDOTTSWSA-N -1 3 182.227 0.008 10 0 ACAEHM CC[C@H]([NH3+])Cc1nc([O-])c(C)c(=O)[n-]1 82450620 573043511 /nfs/dbraw/zinc/04/35/11/573043511.db2.gz TYRROHRQFRXPBT-LURJTMIESA-N -1 3 197.238 0.064 10 0 ACAEHM Cc1c(N)nc([C@@H](N)C2CC2)[n-]c1=O 82450406 573043557 /nfs/dbraw/zinc/04/35/57/573043557.db2.gz VECUNKUOADFNMF-LURJTMIESA-N -1 3 194.238 0.070 10 0 ACAEHM Cc1c(N)nc([C@@H](N)C(C)C)[n-]c1=O 82450355 573043716 /nfs/dbraw/zinc/04/37/16/573043716.db2.gz SCOHJHQOAQOCTE-LURJTMIESA-N -1 3 196.254 0.316 10 0 ACAEHM Nc1cc([O-])c2c(c1)CC(=O)N2 257927716 573043983 /nfs/dbraw/zinc/04/39/83/573043983.db2.gz OQSUYDLTLSBZOB-UHFFFAOYSA-N -1 3 164.164 0.469 10 0 ACAEHM CC(C)(C)[C@H](N)c1nc(N)cc(=O)[n-]1 82450373 573044045 /nfs/dbraw/zinc/04/40/45/573044045.db2.gz BECLLQYCWNPJHQ-SSDOTTSWSA-N -1 3 196.254 0.398 10 0 ACAEHM CCCc1c(N)nc(NC)[n-]c1=O 82450067 573044064 /nfs/dbraw/zinc/04/40/64/573044064.db2.gz PUVYMXQPMGJAJH-UHFFFAOYSA-N -1 3 182.227 0.346 10 0 ACAEHM CC[C@@H](N)c1nc(N)c(C)c(=O)[n-]1 82450282 573044194 /nfs/dbraw/zinc/04/41/94/573044194.db2.gz KCBAPTBRUXMSGN-RXMQYKEDSA-N -1 3 182.227 0.070 10 0 ACAEHM CCc1c(N)nc(CSC)[n-]c1=O 82450828 573044237 /nfs/dbraw/zinc/04/42/37/573044237.db2.gz VAMCDTPXRQCHJW-UHFFFAOYSA-N -1 3 199.279 0.778 10 0 ACAEHM CSCc1nc(N)c(C)c(=O)[n-]1 82450750 573044778 /nfs/dbraw/zinc/04/47/78/573044778.db2.gz QXYSXKKTXCTQPU-UHFFFAOYSA-N -1 3 185.252 0.524 10 0 ACAEHM CC(C)(C)[C@@H](N)c1nc(N)cc(=O)[n-]1 82450375 573044592 /nfs/dbraw/zinc/04/45/92/573044592.db2.gz BECLLQYCWNPJHQ-ZETCQYMHSA-N -1 3 196.254 0.398 10 0 ACAEHM Cc1c(N)nc(N2CCCC2)[n-]c1=O 82450757 573044808 /nfs/dbraw/zinc/04/48/08/573044808.db2.gz RFOJJYHDUJLBHQ-UHFFFAOYSA-N -1 3 194.238 0.261 10 0 ACAEHM CC[C@H](N)c1nc(N)c(C)c(=O)[n-]1 82450281 573044945 /nfs/dbraw/zinc/04/49/45/573044945.db2.gz KCBAPTBRUXMSGN-YFKPBYRVSA-N -1 3 182.227 0.070 10 0 ACAEHM CC(C)c1c(N)nc([C@H](C)N)[n-]c1=O 82450230 573044970 /nfs/dbraw/zinc/04/49/70/573044970.db2.gz GJTGZGSRZHIBKI-YFKPBYRVSA-N -1 3 196.254 0.495 10 0 ACAEHM CCCc1c(N)nc([C@H](C)N)[n-]c1=O 82450227 573045082 /nfs/dbraw/zinc/04/50/82/573045082.db2.gz NVGFOKZAWGNDLW-YFKPBYRVSA-N -1 3 196.254 0.324 10 0 ACAEHM Cc1c(N)nc(C2CC2)[n-]c1=O 82450721 573045158 /nfs/dbraw/zinc/04/51/58/573045158.db2.gz SNVASEBAJIXXLN-UHFFFAOYSA-N -1 3 165.196 0.538 10 0 ACAEHM CCC[C@H](N)c1nc(N)cc(=O)[n-]1 82450313 573045205 /nfs/dbraw/zinc/04/52/05/573045205.db2.gz JDXOVRMHQKVBNW-YFKPBYRVSA-N -1 3 182.227 0.152 10 0 ACAEHM [O-]c1ccn2c(CO)ncc2c1 257932645 573045255 /nfs/dbraw/zinc/04/52/55/573045255.db2.gz AWOAWCVYOSGJRA-UHFFFAOYSA-N -1 3 164.164 0.532 10 0 ACAEHM CC(C)c1c(N)nc(N)[n-]c1=O 82450054 573045317 /nfs/dbraw/zinc/04/53/17/573045317.db2.gz ZANKMRGJKRCFQP-UHFFFAOYSA-N -1 3 168.200 0.058 10 0 ACAEHM CCNc1nc[n-]c(=O)c1C=O 238259136 573045324 /nfs/dbraw/zinc/04/53/24/573045324.db2.gz SEVDMUGBISUVJB-UHFFFAOYSA-N -1 3 167.168 0.014 10 0 ACAEHM CCCc1c(N)nc(CC)[n-]c1=O 82450858 573045488 /nfs/dbraw/zinc/04/54/88/573045488.db2.gz MPNKXMXSGGIUPE-UHFFFAOYSA-N -1 3 181.239 0.867 10 0 ACAEHM Nc1cc(=O)[n-]c([C@H]2CCCCN2)n1 82450077 573045673 /nfs/dbraw/zinc/04/56/73/573045673.db2.gz NLIPNPXMVOZHKJ-ZCFIWIBFSA-N -1 3 194.238 0.167 10 0 ACAEHM CNc1nc(N)c(C(C)C)c(=O)[n-]1 82450069 573045702 /nfs/dbraw/zinc/04/57/02/573045702.db2.gz HVZKMLXSSKBRSF-UHFFFAOYSA-N -1 3 182.227 0.517 10 0 ACAEHM CCC(CC)CN1CC(=O)[N-]C1=O 128575710 573046137 /nfs/dbraw/zinc/04/61/37/573046137.db2.gz GMHFURYTDHSJBQ-UHFFFAOYSA-N -1 3 184.239 0.974 10 0 ACAEHM CC(C)c1c(N)nc([C@@H](C)N)[n-]c1=O 82450228 573046254 /nfs/dbraw/zinc/04/62/54/573046254.db2.gz GJTGZGSRZHIBKI-RXMQYKEDSA-N -1 3 196.254 0.495 10 0 ACAEHM C[N-]C(=S)OC 104590013 573046446 /nfs/dbraw/zinc/04/64/46/573046446.db2.gz MBFXKQNDKGMHIY-UHFFFAOYSA-N -1 3 105.162 0.137 10 0 ACAEHM CC1(C)NC[C@@](C)(C(=O)[O-])S1 238258199 573046483 /nfs/dbraw/zinc/04/64/83/573046483.db2.gz WJLJHQDNTXHZAV-ZETCQYMHSA-N -1 3 175.253 0.902 10 0 ACAEHM CCc1nc(CNC)[n-]c(=O)c1C 82449607 573046524 /nfs/dbraw/zinc/04/65/24/573046524.db2.gz SEKUNCXUGYMGBB-UHFFFAOYSA-N -1 3 181.239 0.360 10 0 ACAEHM O=c1nncc(C(F)(F)F)[n-]1 258473076 573046531 /nfs/dbraw/zinc/04/65/31/573046531.db2.gz IMXYXASWIAJXEB-UHFFFAOYSA-N -1 3 165.074 0.596 10 0 ACAEHM Cc1c(N)nc(C(C)C)[n-]c1=O 82450724 573046540 /nfs/dbraw/zinc/04/65/40/573046540.db2.gz WJCGVBIHHWEGJI-UHFFFAOYSA-N -1 3 167.212 0.784 10 0 ACAEHM Cc1c(N)nc(CNC(C)C)[n-]c1=O 82450506 573047125 /nfs/dbraw/zinc/04/71/25/573047125.db2.gz ZZGWVKFQDNYAQV-UHFFFAOYSA-N -1 3 196.254 0.159 10 0 ACAEHM CC[C@@](C)(N)c1nc(N)c(C)c(=O)[n-]1 82450457 573047317 /nfs/dbraw/zinc/04/73/17/573047317.db2.gz OQNSQUVQWRVNHD-SECBINFHSA-N -1 3 196.254 0.244 10 0 ACAEHM Cn1ccnc1NC1(C(=O)[O-])CCC1 88048857 573049011 /nfs/dbraw/zinc/04/90/11/573049011.db2.gz RQSXUNHXZLVBBA-UHFFFAOYSA-N -1 3 195.222 0.839 10 0 ACAEHM CCCCN(C)CC(=O)[N-]OCC 308247973 573048791 /nfs/dbraw/zinc/04/87/91/573048791.db2.gz YNNITZITFWEQTH-UHFFFAOYSA-N -1 3 188.271 0.786 10 0 ACAEHM C[C@H](CC(=O)[O-])C(=O)[C@H]1CCN(C)C1 259319697 573049705 /nfs/dbraw/zinc/04/97/05/573049705.db2.gz XRAHADYLWWUUHZ-SFYZADRCSA-N -1 3 199.250 0.618 10 0 ACAEHM Nc1cccc2occ([O-])c12 104593156 573050619 /nfs/dbraw/zinc/05/06/19/573050619.db2.gz ZDOQQIZXNKHHAK-UHFFFAOYSA-N -1 3 149.149 0.844 10 0 ACAEHM CN1CC[C@H](c2nc(C(=O)[O-])co2)C1 257937403 573050994 /nfs/dbraw/zinc/05/09/94/573050994.db2.gz FFOSOQLPWXUGAR-LURJTMIESA-N -1 3 196.206 0.792 10 0 ACAEHM CCOCC(=O)[N-]C(F)(F)F 238259715 573053037 /nfs/dbraw/zinc/05/30/37/573053037.db2.gz GTUVYZKHSRDOHL-UHFFFAOYSA-N -1 3 171.118 0.659 10 0 ACAEHM C[C@@H](CC(=O)[O-])C(=O)[C@H]1CCN(C)C1 259319702 573053096 /nfs/dbraw/zinc/05/30/96/573053096.db2.gz XRAHADYLWWUUHZ-YUMQZZPRSA-N -1 3 199.250 0.618 10 0 ACAEHM C[C@H]1C[C@H](N2CC(=O)[N-]C2=O)CCO1 235697722 573053808 /nfs/dbraw/zinc/05/38/08/573053808.db2.gz NPCSORJXJSROLY-NKWVEPMBSA-N -1 3 198.222 0.106 10 0 ACAEHM CCCc1c(N)nc(CNC)[n-]c1=O 82458894 573054148 /nfs/dbraw/zinc/05/41/48/573054148.db2.gz QGHHNWQPPUFKEP-UHFFFAOYSA-N -1 3 196.254 0.024 10 0 ACAEHM C=C=C(C)[C@](C)(N)C(=O)[O-] 104596048 573054291 /nfs/dbraw/zinc/05/42/91/573054291.db2.gz IDUMDSLVWUEHMQ-ZETCQYMHSA-N -1 3 141.170 0.520 10 0 ACAEHM CCN(CC)c1nc(O)c(C)c(=O)[n-]1 82473776 573054506 /nfs/dbraw/zinc/05/45/06/573054506.db2.gz ZNIJMNKYXTZQSU-UHFFFAOYSA-N -1 3 197.238 0.630 10 0 ACAEHM CC(C)n1ncc(C(=O)[O-])c1CN 257936338 573054772 /nfs/dbraw/zinc/05/47/72/573054772.db2.gz PWTPWSXAIVNYMM-UHFFFAOYSA-N -1 3 183.211 0.621 10 0 ACAEHM CCn1ncc(C(=O)[O-])c1CNC 257932970 573054813 /nfs/dbraw/zinc/05/48/13/573054813.db2.gz PNIPTFMPTATURB-UHFFFAOYSA-N -1 3 183.211 0.321 10 0 ACAEHM CCn1ncc(C(=O)[O-])c1CN 257936298 573055778 /nfs/dbraw/zinc/05/57/78/573055778.db2.gz PVUNLFAJCMSTOF-UHFFFAOYSA-N -1 3 169.184 0.060 10 0 ACAEHM CNCc1nc(N)c(C(C)C)c(=O)[n-]1 82458895 573056311 /nfs/dbraw/zinc/05/63/11/573056311.db2.gz LTQIDBUOVZFCIZ-UHFFFAOYSA-N -1 3 196.254 0.195 10 0 ACAEHM C[C@@H](CC(=O)[O-])C(=O)[C@@H]1CCN(C)C1 259319692 573056300 /nfs/dbraw/zinc/05/63/00/573056300.db2.gz XRAHADYLWWUUHZ-JGVFFNPUSA-N -1 3 199.250 0.618 10 0 ACAEHM CCCCC[C@H](O)CC(=O)[N-]OC 308238983 573056482 /nfs/dbraw/zinc/05/64/82/573056482.db2.gz RWVTYASDDRFDAF-QMMMGPOBSA-N -1 3 189.255 0.995 10 0 ACAEHM Cc1c([O-])nc(CC(C)C)[nH]c1=O 82473750 573056655 /nfs/dbraw/zinc/05/66/55/573056655.db2.gz RMPZAHQCILUYBD-UHFFFAOYSA-N -1 3 182.223 0.982 10 0 ACAEHM NC1C=CN([O-])C1=O 104601529 573058443 /nfs/dbraw/zinc/05/84/43/573058443.db2.gz WTNDUIARHAVFFQ-UHFFFAOYSA-N -1 3 114.104 0.013 10 0 ACAEHM N[C@H](C(=O)[O-])C1=CCC1 104598272 573058668 /nfs/dbraw/zinc/05/86/68/573058668.db2.gz IXIVZYOSQGHLJD-YFKPBYRVSA-N -1 3 127.143 0.119 10 0 ACAEHM CC[C@H]1C[N-]C(=S)O1 104597978 573058961 /nfs/dbraw/zinc/05/89/61/573058961.db2.gz FVIKIYGOSBUBOV-BYPYZUCNSA-N -1 3 131.200 0.670 10 0 ACAEHM CC[C@@H]1C[N-]C(=S)O1 104597974 573060075 /nfs/dbraw/zinc/06/00/75/573060075.db2.gz FVIKIYGOSBUBOV-SCSAIBSYSA-N -1 3 131.200 0.670 10 0 ACAEHM Cc1cc(NO)c(C(=O)[O-])cn1 123543548 573060213 /nfs/dbraw/zinc/06/02/13/573060213.db2.gz SBOABAMCBMXJHG-UHFFFAOYSA-N -1 3 168.152 0.889 10 0 ACAEHM NOCc1ccc(F)cc1[O-] 257938338 573060532 /nfs/dbraw/zinc/06/05/32/573060532.db2.gz CTRHEWKTSBSCRD-UHFFFAOYSA-N -1 3 157.144 0.922 10 0 ACAEHM CCNC(=S)[N-]C(=O)OC 238263221 573061759 /nfs/dbraw/zinc/06/17/59/573061759.db2.gz KEFWFVFAFIWAHX-UHFFFAOYSA-N -1 3 162.214 0.237 10 0 ACAEHM CC(C)S[C@@H](N)CC(=O)[O-] 259320854 573062225 /nfs/dbraw/zinc/06/22/25/573062225.db2.gz WFFGXEDGCTUFGK-RXMQYKEDSA-N -1 3 163.242 0.888 10 0 ACAEHM CC(C)S[C@H](N)CC(=O)[O-] 259320857 573063519 /nfs/dbraw/zinc/06/35/19/573063519.db2.gz WFFGXEDGCTUFGK-YFKPBYRVSA-N -1 3 163.242 0.888 10 0 ACAEHM O=Cc1cccc2c(=O)[nH][n-]c12 258474818 573063947 /nfs/dbraw/zinc/06/39/47/573063947.db2.gz IRYDSACQKSHCBM-UHFFFAOYSA-N -1 3 162.148 0.669 10 0 ACAEHM CCO[C@@H]1CC[C@@H]2C(=O)[N-]C(=O)N12 238264693 573065001 /nfs/dbraw/zinc/06/50/01/573065001.db2.gz ISJVMNHTAIEZDR-PHDIDXHHSA-N -1 3 184.195 0.063 10 0 ACAEHM Cn1cnc(CNCCCC(=O)[O-])c1 308494309 573066306 /nfs/dbraw/zinc/06/63/06/573066306.db2.gz BFMWZSFTTFUUEI-UHFFFAOYSA-N -1 3 197.238 0.375 10 0 ACAEHM C[C@@H]1CN(C/C=C/C(=O)[O-])CCN1C 82484029 573067833 /nfs/dbraw/zinc/06/78/33/573067833.db2.gz ISZAZJUCUXDFNR-CDAZIORVSA-N -1 3 198.266 0.263 10 0 ACAEHM O=c1cc[n-]c(F)c1O 104609040 573067907 /nfs/dbraw/zinc/06/79/07/573067907.db2.gz ODKOVUIYSCJPAY-UHFFFAOYSA-N -1 3 129.090 0.220 10 0 ACAEHM [S-]c1c[nH]cn1 104611277 573068045 /nfs/dbraw/zinc/06/80/45/573068045.db2.gz CXYVKXKWSPEULT-UHFFFAOYSA-N -1 3 100.146 0.698 10 0 ACAEHM CCN(Cc1n[n-]c(=O)s1)C1CC1 308245872 573069367 /nfs/dbraw/zinc/06/93/67/573069367.db2.gz VPQRWVAHTAUZFP-UHFFFAOYSA-N -1 3 199.279 0.816 10 0 ACAEHM CC(=O)C(=S)[N-]C(C)C 104608623 573069498 /nfs/dbraw/zinc/06/94/98/573069498.db2.gz SQYGNSLYOZKAHQ-UHFFFAOYSA-N -1 3 145.227 0.901 10 0 ACAEHM O=C1[N-]c2ccsc2C1=O 85534474 573069625 /nfs/dbraw/zinc/06/96/25/573069625.db2.gz HHUNESCYNLWDSP-UHFFFAOYSA-N -1 3 153.162 0.883 10 0 ACAEHM Cc1c[n-]c(F)c(O)c1=O 104609055 573070275 /nfs/dbraw/zinc/07/02/75/573070275.db2.gz XZLXVZVNKSPMNG-UHFFFAOYSA-N -1 3 143.117 0.528 10 0 ACAEHM C[C@H]1CN(C/C=C/C(=O)[O-])CCN1C 82484030 573071727 /nfs/dbraw/zinc/07/17/27/573071727.db2.gz ISZAZJUCUXDFNR-NWALNABHSA-N -1 3 198.266 0.263 10 0 ACAEHM C[C@@H](CC(=O)[O-])N1C[C@@H]2CC[C@H](C1)O2 85540569 573072944 /nfs/dbraw/zinc/07/29/44/573072944.db2.gz UQNWTQYZSIICMT-XHNCKOQMSA-N -1 3 199.250 0.713 10 0 ACAEHM C[C@H](CN/C=C\C(=O)[O-])N(C)C1CC1 308489664 573073021 /nfs/dbraw/zinc/07/30/21/573073021.db2.gz PFQJUXKALWBQAD-RPSMYOMKSA-N -1 3 198.266 0.657 10 0 ACAEHM S=c1cc([S-])nc[nH]1 104613067 573073336 /nfs/dbraw/zinc/07/33/36/573073336.db2.gz HUDXSGIKOKXXRM-UHFFFAOYSA-N -1 3 144.224 0.663 10 0 ACAEHM C[C@@H](CN/C=C\C(=O)[O-])N(C)C1CC1 308489665 573075539 /nfs/dbraw/zinc/07/55/39/573075539.db2.gz PFQJUXKALWBQAD-SLGIHZDVSA-N -1 3 198.266 0.657 10 0 ACAEHM C[N-]C(=S)C(C)=O 104617208 573076446 /nfs/dbraw/zinc/07/64/46/573076446.db2.gz YYDCJLINOLWCER-UHFFFAOYSA-N -1 3 117.173 0.122 10 0 ACAEHM O=c1ccn(C(F)(F)F)c(=O)[n-]1 114349612 573077252 /nfs/dbraw/zinc/07/72/52/573077252.db2.gz NSBWJCIZOONNQY-UHFFFAOYSA-N -1 3 180.085 0.013 10 0 ACAEHM CCNC(=O)[N-]C(=O)OC 104617974 573077393 /nfs/dbraw/zinc/07/73/93/573077393.db2.gz AAGSPGDWPOSLCF-UHFFFAOYSA-N -1 3 146.146 0.072 10 0 ACAEHM C[C@H](CC(=O)[O-])N1C[C@@H]2CC[C@H](C1)O2 85540572 573077376 /nfs/dbraw/zinc/07/73/76/573077376.db2.gz UQNWTQYZSIICMT-HLTSFMKQSA-N -1 3 199.250 0.713 10 0 ACAEHM CCOc1cc([O-])ccc1C(N)=O 238270728 573078249 /nfs/dbraw/zinc/07/82/49/573078249.db2.gz NROUEUVGAFVIAW-UHFFFAOYSA-N -1 3 181.191 0.890 10 0 ACAEHM CC[C@]1(C)C(=O)[N-]C(=O)N1N=O 238270909 573078475 /nfs/dbraw/zinc/07/84/75/573078475.db2.gz WCLKASGNGXPLCP-ZCFIWIBFSA-N -1 3 171.156 0.388 10 0 ACAEHM Cc1ccc([C@@H]2NC(=O)[N-]C2=O)nc1 88135656 573080269 /nfs/dbraw/zinc/08/02/69/573080269.db2.gz ICLJBMDVVDTLEU-ZETCQYMHSA-N -1 3 191.190 0.271 10 0 ACAEHM CNC(=O)[N-]C(F)(F)F 104616174 573080693 /nfs/dbraw/zinc/08/06/93/573080693.db2.gz ZTIKQZVOPDMAHR-UHFFFAOYSA-N -1 3 142.080 0.435 10 0 ACAEHM CCOC(=O)C1=C([O-])[C@H](O)C[C@@H]1C 238272210 573081702 /nfs/dbraw/zinc/08/17/02/573081702.db2.gz CZWSZTPOEDVACV-XVMARJQXSA-N -1 3 186.207 0.136 10 0 ACAEHM N#C[N-]C(=O)Cc1ccccc1CN 88138368 573082072 /nfs/dbraw/zinc/08/20/72/573082072.db2.gz JIBLTVIHWZGQIT-UHFFFAOYSA-N -1 3 189.218 0.285 10 0 ACAEHM CC[C@H](OC)[C@]1(C)NC(=O)[N-]C1=O 238271744 573082855 /nfs/dbraw/zinc/08/28/55/573082855.db2.gz NKEDDWYQQXRSJK-XNCJUZBTSA-N -1 3 186.211 0.010 10 0 ACAEHM CCOC([O-])=NC(=O)c1ccc[nH]1 238271797 573083393 /nfs/dbraw/zinc/08/33/93/573083393.db2.gz NOASDCZNJXIANN-UHFFFAOYSA-N -1 3 182.179 0.901 10 0 ACAEHM CCOC(=O)[N-]C(=O)c1ccc[nH]1 238271797 573083401 /nfs/dbraw/zinc/08/34/01/573083401.db2.gz NOASDCZNJXIANN-UHFFFAOYSA-N -1 3 182.179 0.901 10 0 ACAEHM CO[N-]C(=O)CN(C)CCC(C)C 308498317 573083538 /nfs/dbraw/zinc/08/35/38/573083538.db2.gz VGFOMAXUBNVISA-UHFFFAOYSA-N -1 3 188.271 0.642 10 0 ACAEHM CC[C@H](OC)[C@@]1(C)NC(=O)[N-]C1=O 238271487 573084299 /nfs/dbraw/zinc/08/42/99/573084299.db2.gz NKEDDWYQQXRSJK-YLWLKBPMSA-N -1 3 186.211 0.010 10 0 ACAEHM CCC[C@](N)(C(=O)[O-])[C@H](C)F 258476895 573084573 /nfs/dbraw/zinc/08/45/73/573084573.db2.gz IUVJMAISEWUBDD-CAHLUQPWSA-N -1 3 163.192 0.927 10 0 ACAEHM CCOC(=O)C1=C([O-])[C@@H](O)C[C@@H]1C 238272252 573085287 /nfs/dbraw/zinc/08/52/87/573085287.db2.gz CZWSZTPOEDVACV-ACZMJKKPSA-N -1 3 186.207 0.136 10 0 ACAEHM CC[C@@]1(C)OC(=S)[N-]C1=O 238272583 573087039 /nfs/dbraw/zinc/08/70/39/573087039.db2.gz ONNSDHYZLPKGEZ-ZCFIWIBFSA-N -1 3 159.210 0.586 10 0 ACAEHM NOCc1ccc([O-])cc1F 257942444 573087258 /nfs/dbraw/zinc/08/72/58/573087258.db2.gz DKZISGHKLWNGAC-UHFFFAOYSA-N -1 3 157.144 0.922 10 0 ACAEHM C[C@@H]1[N-]C(=S)O[C@H]1C 104627011 573088545 /nfs/dbraw/zinc/08/85/45/573088545.db2.gz JJKNAKGJWMEEFE-IMJSIDKUSA-N -1 3 131.200 0.668 10 0 ACAEHM CCC[C@@](N)(C(=O)[O-])[C@H](C)F 258476906 573088648 /nfs/dbraw/zinc/08/86/48/573088648.db2.gz IUVJMAISEWUBDD-FSPLSTOPSA-N -1 3 163.192 0.927 10 0 ACAEHM [NH3+]CCCCCP(=O)([O-])[O-] 114502064 573089218 /nfs/dbraw/zinc/08/92/18/573089218.db2.gz CTJLHQOKWJEKHY-UHFFFAOYSA-N -1 3 167.145 0.293 10 0 ACAEHM C=C/C=C(/N)C(=O)[O-] 85599285 573089997 /nfs/dbraw/zinc/08/99/97/573089997.db2.gz WLGYAHUXLJQXLC-ONEGZZNKSA-N -1 3 113.116 0.100 10 0 in-vitro ACAEHM C[C@@H]1[N-]C(=S)O[C@@H]1C 104627019 573090460 /nfs/dbraw/zinc/09/04/60/573090460.db2.gz JJKNAKGJWMEEFE-IUYQGCFVSA-N -1 3 131.200 0.668 10 0 ACAEHM CCNCSCC(=O)[O-] 104625673 573090565 /nfs/dbraw/zinc/09/05/65/573090565.db2.gz WEALTYKVXFDNFI-UHFFFAOYSA-N -1 3 149.215 0.371 10 0 ACAEHM Nc1n[nH]nc1-c1ccccc1[O-] 257943352 573090833 /nfs/dbraw/zinc/09/08/33/573090833.db2.gz VHQBYMOBZZHQAX-UHFFFAOYSA-N -1 3 176.179 0.760 10 0 ACAEHM CN1CCN(C/C=C\CC(=O)[O-])CC1 258234300 573091450 /nfs/dbraw/zinc/09/14/50/573091450.db2.gz PQTSEUKMWORELN-IHWYPQMZSA-N -1 3 198.266 0.265 10 0 ACAEHM O=c1[n-]c(Cl)nc2c1CNCC2 259324558 573091727 /nfs/dbraw/zinc/09/17/27/573091727.db2.gz CUZSZOKOEJHFCZ-UHFFFAOYSA-N -1 3 185.614 0.481 10 0 ACAEHM C[C@H]1[N-]C(=S)O[C@@H]1C 104627015 573091896 /nfs/dbraw/zinc/09/18/96/573091896.db2.gz JJKNAKGJWMEEFE-QWWZWVQMSA-N -1 3 131.200 0.668 10 0 ACAEHM CN1CCC([C@@H](F)C(=O)[O-])CC1 88157239 573092345 /nfs/dbraw/zinc/09/23/45/573092345.db2.gz CMFIOLRJHZLOTG-SSDOTTSWSA-N -1 3 175.203 0.751 10 0 ACAEHM CC[C@@H](O)NC(C)(C)C(=O)[O-] 238273107 573093467 /nfs/dbraw/zinc/09/34/67/573093467.db2.gz ACLMMSNZWXMMPI-RXMQYKEDSA-N -1 3 161.201 0.168 10 0 ACAEHM CNc1ccc(=S)[n-]n1 104627955 573095384 /nfs/dbraw/zinc/09/53/84/573095384.db2.gz RPPGDNWCFUISFX-UHFFFAOYSA-N -1 3 141.199 0.807 10 0 ACAEHM CC[C@H]([C@@H](C)[NH3+])P(=O)([O-])[O-] 238276034 573095579 /nfs/dbraw/zinc/09/55/79/573095579.db2.gz SGVSSKNWYHIXTA-RFZPGFLSSA-N -1 3 167.145 0.290 10 0 ACAEHM O=C1[N-]C(=O)c2c(CO)cccc21 114603414 573095668 /nfs/dbraw/zinc/09/56/68/573095668.db2.gz QGGFJIALGORYME-UHFFFAOYSA-N -1 3 177.159 0.063 10 0 ACAEHM CCc1nc(CC)c(CO)c(=O)[n-]1 238276647 573096120 /nfs/dbraw/zinc/09/61/20/573096120.db2.gz OPATWVFHMKDXRD-UHFFFAOYSA-N -1 3 182.223 0.387 10 0 ACAEHM O=C1CN(c2cccc(F)c2)C(=O)[N-]1 82551842 573096243 /nfs/dbraw/zinc/09/62/43/573096243.db2.gz DDVLJWYWODRFLY-UHFFFAOYSA-N -1 3 194.165 0.882 10 0 ACAEHM O=C([O-])[C@@]1(CC2CC2)COCCN1 257940705 573096349 /nfs/dbraw/zinc/09/63/49/573096349.db2.gz UXXYSXXVXNGNFN-SECBINFHSA-N -1 3 185.223 0.230 10 0 ACAEHM CO[N-]C(=O)CN(C)[C@@H](C)C(C)C 308501997 573096596 /nfs/dbraw/zinc/09/65/96/573096596.db2.gz XIFJXGBAMRBJCH-QMMMGPOBSA-N -1 3 188.271 0.640 10 0 ACAEHM CC[C@H](N)Cc1nc(=O)o[n-]1 82563971 573097358 /nfs/dbraw/zinc/09/73/58/573097358.db2.gz DRMOJGWZTLVENU-BYPYZUCNSA-N -1 3 157.173 0.055 10 0 ACAEHM O=C([O-])[C@]1(CC2CC2)COCCN1 257940708 573097791 /nfs/dbraw/zinc/09/77/91/573097791.db2.gz UXXYSXXVXNGNFN-VIFPVBQESA-N -1 3 185.223 0.230 10 0 ACAEHM CC[C@@H](C)c1nc(N)cc(=O)[n-]1 82561238 573098057 /nfs/dbraw/zinc/09/80/57/573098057.db2.gz ZCUIOXYEBJDCEI-RXMQYKEDSA-N -1 3 167.212 0.866 10 0 ACAEHM CC(C)[C@@H](N)c1nc(=O)o[n-]1 82563942 573099305 /nfs/dbraw/zinc/09/93/05/573099305.db2.gz GXCAAHSPOHCVOY-SCSAIBSYSA-N -1 3 157.173 0.431 10 0 ACAEHM CC[C@H](C)c1nc(N)cc(=O)[n-]1 82561239 573098985 /nfs/dbraw/zinc/09/89/85/573098985.db2.gz ZCUIOXYEBJDCEI-YFKPBYRVSA-N -1 3 167.212 0.866 10 0 ACAEHM CC(C)[C@H](N)c1nc(=O)o[n-]1 82563941 573101530 /nfs/dbraw/zinc/10/15/30/573101530.db2.gz GXCAAHSPOHCVOY-BYPYZUCNSA-N -1 3 157.173 0.431 10 0 ACAEHM CC[C@@H](N)Cc1nc(=O)o[n-]1 82563972 573101554 /nfs/dbraw/zinc/10/15/54/573101554.db2.gz DRMOJGWZTLVENU-SCSAIBSYSA-N -1 3 157.173 0.055 10 0 ACAEHM CO[N-]C(=O)CN(C)[C@H](C)C1CC1 308495479 573101650 /nfs/dbraw/zinc/10/16/50/573101650.db2.gz TWSVGWZECVXRBO-SSDOTTSWSA-N -1 3 186.255 0.394 10 0 ACAEHM N[C@H](CC(=O)[O-])Nc1ccccc1F 143957670 573101608 /nfs/dbraw/zinc/10/16/08/573101608.db2.gz XFONVCDVJYZOBS-QMMMGPOBSA-N -1 3 198.197 0.997 10 0 ACAEHM N[C@@H](CC(=O)[O-])Nc1ccccc1F 143957837 573101773 /nfs/dbraw/zinc/10/17/73/573101773.db2.gz XFONVCDVJYZOBS-MRVPVSSYSA-N -1 3 198.197 0.997 10 0 ACAEHM CCOC(=N)N1C(=N)[N-]C(=O)C1(C)C 238277957 573102031 /nfs/dbraw/zinc/10/20/31/573102031.db2.gz JYCRJNWLSSGEKM-UHFFFAOYSA-N -1 3 198.226 0.103 10 0 ACAEHM CCCC1OC(=O)C=C1C(=O)[O-] 238278577 573102221 /nfs/dbraw/zinc/10/22/21/573102221.db2.gz GDNIWXZEVAFNLK-LURJTMIESA-N -1 3 170.164 0.723 10 0 ACAEHM CC(=O)[N-]OCOC(=O)C(C)(C)C 308262231 573102238 /nfs/dbraw/zinc/10/22/38/573102238.db2.gz NURLZWFIIDQXLN-UHFFFAOYSA-N -1 3 189.211 0.601 10 0 ACAEHM CCCCn1nnc2c(=O)[n-]cnc21 238278083 573102391 /nfs/dbraw/zinc/10/23/91/573102391.db2.gz QEBAKGKULBGCMU-UHFFFAOYSA-N -1 3 193.210 0.315 10 0 ACAEHM CCn1cc(C(=O)[O-])nc1CNC 257941569 573103754 /nfs/dbraw/zinc/10/37/54/573103754.db2.gz VMQYHPPOAYETLH-UHFFFAOYSA-N -1 3 183.211 0.321 10 0 ACAEHM CCc1ccc(N)cc1[C@@H](N)C(=O)[O-] 238280362 573105083 /nfs/dbraw/zinc/10/50/83/573105083.db2.gz JUWWKNLOZGQUAT-SECBINFHSA-N -1 3 194.234 0.916 10 0 ACAEHM CCc1c(Cl)nc[n-]c1=O 82565246 573105115 /nfs/dbraw/zinc/10/51/15/573105115.db2.gz ROYYXFQREWJBGO-UHFFFAOYSA-N -1 3 158.588 0.986 10 0 ACAEHM CCCO[N-]C(C)=O 114689034 573105515 /nfs/dbraw/zinc/10/55/15/573105515.db2.gz PUCLLMVRKBMRII-UHFFFAOYSA-N -1 3 117.148 0.464 10 0 ACAEHM CC[C@H]([C@H](C)[NH3+])P(=O)([O-])[O-] 238279780 573106662 /nfs/dbraw/zinc/10/66/62/573106662.db2.gz SGVSSKNWYHIXTA-CRCLSJGQSA-N -1 3 167.145 0.290 10 0 ACAEHM O=C([O-])[C@H]1NCCc2ccc(O)cc21 114661556 573107257 /nfs/dbraw/zinc/10/72/57/573107257.db2.gz YTWPGUQMZQRYGM-VIFPVBQESA-N -1 3 193.202 0.664 10 0 ACAEHM Cc1c([S-])c(N)nn1C 104643372 573107714 /nfs/dbraw/zinc/10/77/14/573107714.db2.gz SVTPZVOJQFKLIQ-UHFFFAOYSA-N -1 3 143.215 0.599 10 0 ACAEHM CCO[C@H](C)c1cc(=O)[n-]c(=O)[nH]1 238284957 573108163 /nfs/dbraw/zinc/10/81/63/573108163.db2.gz QDVMMYSGIPDHBA-RXMQYKEDSA-N -1 3 184.195 0.161 10 0 ACAEHM NCc1ccc(S(=O)(=O)[O-])s1 142000678 573108354 /nfs/dbraw/zinc/10/83/54/573108354.db2.gz AMUUHAXQZHZECZ-UHFFFAOYSA-N -1 3 193.249 0.454 10 0 ACAEHM Cc1cc(=O)[n-]c([C@@H]2CCCOC2)n1 82580503 573108359 /nfs/dbraw/zinc/10/83/59/573108359.db2.gz KUALXHKVQWUYNG-MRVPVSSYSA-N -1 3 194.234 0.972 10 0 ACAEHM CCc1[n-]c(=O)nc2nc(N)ncc12 238279968 573108724 /nfs/dbraw/zinc/10/87/24/573108724.db2.gz FCBKMWFFBRETDJ-UHFFFAOYSA-N -1 3 191.194 0.270 10 0 ACAEHM NC/C(Cl)=C/C(=O)[O-] 104641610 573108775 /nfs/dbraw/zinc/10/87/75/573108775.db2.gz XJSNDEGOHYYZRU-IWQZZHSRSA-N -1 3 135.550 0.152 10 0 ACAEHM O=c1ccnc([C@@H]2CCCOC2)[n-]1 82580519 573109847 /nfs/dbraw/zinc/10/98/47/573109847.db2.gz HCPJLHIIGFXWGE-SSDOTTSWSA-N -1 3 180.207 0.664 10 0 ACAEHM O=Cc1c([O-])nc2sccn12 88189286 573109862 /nfs/dbraw/zinc/10/98/62/573109862.db2.gz QBMQKOXGJJXNGY-UHFFFAOYSA-N -1 3 168.177 0.914 10 0 ACAEHM COC[C@@H](C)OC(=O)c1cn[n-]c1 308263226 573110527 /nfs/dbraw/zinc/11/05/27/573110527.db2.gz NTHIVWMERKJGHW-ZCFIWIBFSA-N -1 3 184.195 0.601 10 0 ACAEHM COC[C@H](C)OC(=O)c1cn[n-]c1 308263224 573110778 /nfs/dbraw/zinc/11/07/78/573110778.db2.gz NTHIVWMERKJGHW-LURJTMIESA-N -1 3 184.195 0.601 10 0 ACAEHM CC[C@H]1CC(=O)C=C([O-])C[C@H]1O 238286890 573112045 /nfs/dbraw/zinc/11/20/45/573112045.db2.gz RPXSIPMAWABXMC-IMTBSYHQSA-N -1 3 170.208 0.696 10 0 ACAEHM CC[C@H]1CC([O-])=CC(=O)C[C@H]1O 238286890 573112049 /nfs/dbraw/zinc/11/20/49/573112049.db2.gz RPXSIPMAWABXMC-IMTBSYHQSA-N -1 3 170.208 0.696 10 0 ACAEHM Nc1nc(C(=O)[O-])c(C2CCC2)[nH]1 257953585 573112292 /nfs/dbraw/zinc/11/22/92/573112292.db2.gz WONQQKDSPJWZGY-UHFFFAOYSA-N -1 3 181.195 0.958 10 0 ACAEHM C/C=C\[C@H]1C[N-]C(=S)O1 212102801 573112702 /nfs/dbraw/zinc/11/27/02/573112702.db2.gz DTLDZHXLTSHVQS-KQLGLEPJSA-N -1 3 143.211 0.836 10 0 ACAEHM CC[C@H]1CC(=O)C=C([O-])C[C@@H]1O 238286881 573113144 /nfs/dbraw/zinc/11/31/44/573113144.db2.gz RPXSIPMAWABXMC-RCOVLWMOSA-N -1 3 170.208 0.696 10 0 ACAEHM CC[C@H]1CC([O-])=CC(=O)C[C@@H]1O 238286881 573113148 /nfs/dbraw/zinc/11/31/48/573113148.db2.gz RPXSIPMAWABXMC-RCOVLWMOSA-N -1 3 170.208 0.696 10 0 ACAEHM O=c1nc2c(c(Cl)[n-]1)CCNC2 259333214 573113293 /nfs/dbraw/zinc/11/32/93/573113293.db2.gz DJLBOJVKIQPJBO-UHFFFAOYSA-N -1 3 185.614 0.481 10 0 ACAEHM CCc1c(OC)nc(=O)[n-]c1C 238286641 573113354 /nfs/dbraw/zinc/11/33/54/573113354.db2.gz CVQWERXKBNXXQL-UHFFFAOYSA-N -1 3 168.196 0.649 10 0 ACAEHM C/C=C(\CC)[C@@H](N)C(=O)[O-] 104645764 573113474 /nfs/dbraw/zinc/11/34/74/573113474.db2.gz LNLPABCKUFFBBD-MXTDHUQFSA-N -1 3 143.186 0.755 10 0 ACAEHM CCN1CCOC[C@@H]1CCC(=O)[O-] 259332962 573114128 /nfs/dbraw/zinc/11/41/28/573114128.db2.gz NJZPYLHLYONGKI-QMMMGPOBSA-N -1 3 187.239 0.572 10 0 ACAEHM CCN1CCOC[C@H]1CCC(=O)[O-] 259332959 573114635 /nfs/dbraw/zinc/11/46/35/573114635.db2.gz NJZPYLHLYONGKI-MRVPVSSYSA-N -1 3 187.239 0.572 10 0 ACAEHM COC(=O)c1cncc(=S)[n-]1 85680867 573115338 /nfs/dbraw/zinc/11/53/38/573115338.db2.gz GUEHHCWCLASWIH-UHFFFAOYSA-N -1 3 170.193 0.552 10 0 ACAEHM CC[C@@H](OC)[C@@]1(C)NC(=O)[N-]C1=O 238288062 573116495 /nfs/dbraw/zinc/11/64/95/573116495.db2.gz NKEDDWYQQXRSJK-SVGQVSJJSA-N -1 3 186.211 0.010 10 0 ACAEHM CC(=O)[N-]OCC(C)C 88346206 573116761 /nfs/dbraw/zinc/11/67/61/573116761.db2.gz HIFQBEBSFCRAMV-UHFFFAOYSA-N -1 3 131.175 0.710 10 0 ACAEHM COCCCC(=O)[N-]OC 88284444 573117490 /nfs/dbraw/zinc/11/74/90/573117490.db2.gz BXOPGHUEHWRGBQ-UHFFFAOYSA-N -1 3 147.174 0.091 10 0 ACAEHM CC[C@@H](OC)[C@]1(C)NC(=O)[N-]C1=O 238288364 573118245 /nfs/dbraw/zinc/11/82/45/573118245.db2.gz NKEDDWYQQXRSJK-XRGYYRRGSA-N -1 3 186.211 0.010 10 0 ACAEHM CCSN1C(=O)[N-]C(=O)C1(C)C 238287325 573118423 /nfs/dbraw/zinc/11/84/23/573118423.db2.gz MRFOTBMXRSCFOZ-UHFFFAOYSA-N -1 3 188.252 0.985 10 0 ACAEHM Cc1c([C@@H](C)N)o[n-]c1=O 104649354 573118914 /nfs/dbraw/zinc/11/89/14/573118914.db2.gz REEWTSKLBBNDSU-SCSAIBSYSA-N -1 3 142.158 0.708 10 0 ACAEHM C/C(=C\C(=O)[O-])CN1CC[C@@H](O)C1 82604805 573118927 /nfs/dbraw/zinc/11/89/27/573118927.db2.gz MCVVAXUHBZMMBA-RXLGXGPVSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C(Nc1cccnc1)c1cnn[n-]1 88353644 573118943 /nfs/dbraw/zinc/11/89/43/573118943.db2.gz JXSRRDGSNRHDOH-UHFFFAOYSA-N -1 3 189.178 0.452 10 0 ACAEHM O=C(Nc1cccnc1)c1c[n-]nn1 88353644 573118949 /nfs/dbraw/zinc/11/89/49/573118949.db2.gz JXSRRDGSNRHDOH-UHFFFAOYSA-N -1 3 189.178 0.452 10 0 ACAEHM C/C(=C\C(=O)[O-])CN1CCN(C)CC1 82604322 573118951 /nfs/dbraw/zinc/11/89/51/573118951.db2.gz GHLWEOPOBLHFAD-VQHVLOKHSA-N -1 3 198.266 0.265 10 0 ACAEHM O=C(Nc1cccnc1)c1cn[n-]n1 88353644 573118952 /nfs/dbraw/zinc/11/89/52/573118952.db2.gz JXSRRDGSNRHDOH-UHFFFAOYSA-N -1 3 189.178 0.452 10 0 ACAEHM CCOC(=O)C[N-]C(=S)OCC 238287662 573119291 /nfs/dbraw/zinc/11/92/91/573119291.db2.gz YTDCHFPEOAXAOX-UHFFFAOYSA-N -1 3 191.252 0.461 10 0 ACAEHM CCn1nc(C(=O)[O-])cc1CN 257948079 573119535 /nfs/dbraw/zinc/11/95/35/573119535.db2.gz RUOJQAWUYPPWNW-UHFFFAOYSA-N -1 3 169.184 0.060 10 0 ACAEHM COc1ccc2nn[n-]c(=O)c2c1 114748717 573119789 /nfs/dbraw/zinc/11/97/89/573119789.db2.gz ZUXOEHFEUPXHJE-UHFFFAOYSA-N -1 3 177.163 0.327 10 0 ACAEHM CN(C)c1cccc2c1C(=O)[N-]C2=O 114745939 573119952 /nfs/dbraw/zinc/11/99/52/573119952.db2.gz GLAXXBDCGUXCCN-UHFFFAOYSA-N -1 3 190.202 0.636 10 0 ACAEHM CCC[C@H](C)COC[C@H](N)C(=O)[O-] 233333718 573120863 /nfs/dbraw/zinc/12/08/63/573120863.db2.gz OVDJABNUAWQDQZ-YUMQZZPRSA-N -1 3 189.255 0.851 10 0 ACAEHM CC(C)=C[C@@H](N)C(=O)[O-] 104650932 573121075 /nfs/dbraw/zinc/12/10/75/573121075.db2.gz KAHGFLCFAKHKOZ-RXMQYKEDSA-N -1 3 129.159 0.365 10 0 ACAEHM N[C@H](c1ccccn1)C1(C(=O)[O-])CC1 259336281 573123125 /nfs/dbraw/zinc/12/31/25/573123125.db2.gz JFRSDHMNLMNZDD-MRVPVSSYSA-N -1 3 192.218 0.946 10 0 ACAEHM NCc1ncccc1[S-] 104651997 573123820 /nfs/dbraw/zinc/12/38/20/573123820.db2.gz HRWGITWHQXHLSD-UHFFFAOYSA-N -1 3 140.211 0.829 10 0 ACAEHM [NH3+][C@H](CC(=O)[O-])Cc1ncccc1[O-] 238620050 573123945 /nfs/dbraw/zinc/12/39/45/573123945.db2.gz YAQMFNCKMNKSSY-LURJTMIESA-N -1 3 196.206 0.132 10 0 ACAEHM CCc1nc[n-]c(=O)c1C(=O)OC 238281103 573124386 /nfs/dbraw/zinc/12/43/86/573124386.db2.gz SHXSGVZJXBJFGG-UHFFFAOYSA-N -1 3 182.179 0.119 10 0 ACAEHM Cn1cnc2c(=O)[nH]c(=S)[n-]c21 144077542 573124592 /nfs/dbraw/zinc/12/45/92/573124592.db2.gz PGPJNWAGNGVJDK-UHFFFAOYSA-N -1 3 182.208 0.319 10 0 ACAEHM O=Cc1ncc2ccc([O-])cn12 258532546 573125145 /nfs/dbraw/zinc/12/51/45/573125145.db2.gz NJTWTWFKQRMTAN-UHFFFAOYSA-N -1 3 162.148 0.852 10 0 ACAEHM CC[C@](C)(Cl)[C@H](N)C(=O)[O-] 238282295 573126423 /nfs/dbraw/zinc/12/64/23/573126423.db2.gz LFXZIUVCPKLQNW-XINAWCOVSA-N -1 3 165.620 0.806 10 0 ACAEHM CC[C@](C)(Cl)[C@@H](N)C(=O)[O-] 238282221 573126448 /nfs/dbraw/zinc/12/64/48/573126448.db2.gz LFXZIUVCPKLQNW-NJGYIYPDSA-N -1 3 165.620 0.806 10 0 ACAEHM CC(=O)Nc1c([O-])cccc1CCO 257949675 573126728 /nfs/dbraw/zinc/12/67/28/573126728.db2.gz AVUAJOURSKZSKK-UHFFFAOYSA-N -1 3 195.218 0.885 10 0 ACAEHM CC[C@@]12CCCN(C(=O)[N-]C1=O)C2=O 238282520 573127034 /nfs/dbraw/zinc/12/70/34/573127034.db2.gz APCXNKKFSZILKB-SECBINFHSA-N -1 3 196.206 0.255 10 0 ACAEHM N[C@@H](c1ccccn1)C1(C(=O)[O-])CC1 259336286 573127979 /nfs/dbraw/zinc/12/79/79/573127979.db2.gz JFRSDHMNLMNZDD-QMMMGPOBSA-N -1 3 192.218 0.946 10 0 ACAEHM Cc1occ2c1CNC[C@@H]2C(=O)[O-] 74302789 573128117 /nfs/dbraw/zinc/12/81/17/573128117.db2.gz HHDIDDNTNYUTFF-ZETCQYMHSA-N -1 3 181.191 0.859 10 0 ACAEHM CC(C)(F)[C@](C)(N)C(=O)[O-] 258532682 573129495 /nfs/dbraw/zinc/12/94/95/573129495.db2.gz NMRFNXGREYBOPW-ZCFIWIBFSA-N -1 3 149.165 0.537 10 0 ACAEHM Nc1nc(-c2nccs2)cc(=O)[n-]1 114864439 573129677 /nfs/dbraw/zinc/12/96/77/573129677.db2.gz FUZAUBHPYCFVPP-UHFFFAOYSA-N -1 3 194.219 0.888 10 0 ACAEHM CC[C@@H]1C[C@H](C)[C@@H]([C@@H](N)C(=O)[O-])O1 238282339 573130653 /nfs/dbraw/zinc/13/06/53/573130653.db2.gz ONQZZSQUGPBBLU-OSMVPFSASA-N -1 3 187.239 0.602 10 0 ACAEHM O=Cc1ccc2[n-]oc(=O)c2c1 258532684 573130868 /nfs/dbraw/zinc/13/08/68/573130868.db2.gz NMSBVAMUULRDFJ-UHFFFAOYSA-N -1 3 163.132 0.934 10 0 ACAEHM COc1cc([O-])c(F)c(CON)c1 257951766 573131236 /nfs/dbraw/zinc/13/12/36/573131236.db2.gz BBHQZHJXOGPNGD-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM Cn1oc(=O)c2ccc([O-])cc21 258532607 573131515 /nfs/dbraw/zinc/13/15/15/573131515.db2.gz NLBPWVHRBXQBIJ-UHFFFAOYSA-N -1 3 165.148 0.837 10 0 ACAEHM COCCc1nnc2ccc([O-])cn12 257953171 573132127 /nfs/dbraw/zinc/13/21/27/573132127.db2.gz LGGBJYLNPNGMRW-UHFFFAOYSA-N -1 3 193.206 0.624 10 0 ACAEHM NOCCc1ccc([O-])cc1F 257952159 573132242 /nfs/dbraw/zinc/13/22/42/573132242.db2.gz FWBCMFHEKANZEU-UHFFFAOYSA-N -1 3 171.171 0.964 10 0 ACAEHM N[C@](CF)(C(=O)[O-])C1CCC1 258535884 573133515 /nfs/dbraw/zinc/13/35/15/573133515.db2.gz NWRDWGZHDIWLGH-ZETCQYMHSA-N -1 3 161.176 0.538 10 0 ACAEHM CC[C@@](C)(O)c1sc(N)nc1[O-] 238298913 573133554 /nfs/dbraw/zinc/13/35/54/573133554.db2.gz VYSAPTSCILDECW-CLZZGJSISA-N -1 3 188.252 0.104 10 0 ACAEHM CC(=O)[N-]OCCc1cccnc1 308277790 573135273 /nfs/dbraw/zinc/13/52/73/573135273.db2.gz VUZGZFUDTDCRCW-UHFFFAOYSA-N -1 3 180.207 0.692 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1ccncc1F 104660223 573136511 /nfs/dbraw/zinc/13/65/11/573136511.db2.gz UEQSUTRPAVUEOL-ZETCQYMHSA-N -1 3 184.170 0.695 10 0 ACAEHM N[C@H](CC(=O)[O-])c1ncccc1F 104659550 573136588 /nfs/dbraw/zinc/13/65/88/573136588.db2.gz XYOZBWHXDKTWGO-ZCFIWIBFSA-N -1 3 184.170 0.695 10 0 ACAEHM [NH3+][C@@H](CC(=O)[O-])c1cncc([O-])c1 104661121 573136668 /nfs/dbraw/zinc/13/66/68/573136668.db2.gz MWYRLHZTFDZYAN-ZETCQYMHSA-N -1 3 182.179 0.262 10 0 ACAEHM CC[C@@H]1C(=O)[N-]c2nc(=O)cc(C)n21 238299161 573136886 /nfs/dbraw/zinc/13/68/86/573136886.db2.gz ICVMKIZFBMWYBD-ZCFIWIBFSA-N -1 3 193.206 0.455 10 0 ACAEHM [NH3+][C@H](CC(=O)[O-])c1cncc([O-])c1 104659512 573136777 /nfs/dbraw/zinc/13/67/77/573136777.db2.gz MWYRLHZTFDZYAN-SSDOTTSWSA-N -1 3 182.179 0.262 10 0 ACAEHM CC[C@@](C)(O)c1sc(N)nc1[O-] 238299165 573137005 /nfs/dbraw/zinc/13/70/05/573137005.db2.gz VYSAPTSCILDECW-MHTLYPKNSA-N -1 3 188.252 0.104 10 0 ACAEHM N[C@@](CF)(C(=O)[O-])C1CCC1 258535880 573137250 /nfs/dbraw/zinc/13/72/50/573137250.db2.gz NWRDWGZHDIWLGH-SSDOTTSWSA-N -1 3 161.176 0.538 10 0 ACAEHM CC[C@@H](C)n1[n-]c(CN)cc1=O 82633436 573137443 /nfs/dbraw/zinc/13/74/43/573137443.db2.gz BNBXFXZFYZQUJM-ZCFIWIBFSA-N -1 3 169.228 0.332 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccncc1F 104660213 573137460 /nfs/dbraw/zinc/13/74/60/573137460.db2.gz TZMZCTRBBAYAIN-ZCFIWIBFSA-N -1 3 170.143 0.305 10 0 ACAEHM C[C@H](N)c1ccc(C(=O)[O-])cn1 104662663 573138439 /nfs/dbraw/zinc/13/84/39/573138439.db2.gz KHHMEPIHVFTLPS-YFKPBYRVSA-N -1 3 166.180 0.800 10 0 ACAEHM CCNCc1nc(C(=O)[O-])cn1C 257956829 573138501 /nfs/dbraw/zinc/13/85/01/573138501.db2.gz XVDFAMLFPVVABM-UHFFFAOYSA-N -1 3 183.211 0.228 10 0 ACAEHM Cc1nc(CC(C)C)[n-]c(=O)c1CN 82637506 573138812 /nfs/dbraw/zinc/13/88/12/573138812.db2.gz RTRJRQPNLUQQOP-UHFFFAOYSA-N -1 3 195.266 0.736 10 0 ACAEHM CN1CCC[C@@H]1Cc1nc(=O)o[n-]1 257956779 573138885 /nfs/dbraw/zinc/13/88/85/573138885.db2.gz IXGRTHNCLDVBJV-ZCFIWIBFSA-N -1 3 183.211 0.412 10 0 ACAEHM Nc1ccnc([C@H](N)CC(=O)[O-])c1 104659477 573139200 /nfs/dbraw/zinc/13/92/00/573139200.db2.gz YFYVLERLRUBGON-ZCFIWIBFSA-N -1 3 181.195 0.138 10 0 ACAEHM COCc1ccc(CON)cc1[O-] 257955894 573139616 /nfs/dbraw/zinc/13/96/16/573139616.db2.gz BIIOBHCPYPMSFG-UHFFFAOYSA-N -1 3 183.207 0.929 10 0 ACAEHM Cc1nc(C(C)C)[n-]c(=O)c1CN 82635142 573140001 /nfs/dbraw/zinc/14/00/01/573140001.db2.gz DDZQPQFUKIZDTA-UHFFFAOYSA-N -1 3 181.239 0.660 10 0 ACAEHM CC[C@H](C)n1[n-]c(CN)cc1=O 82633437 573139845 /nfs/dbraw/zinc/13/98/45/573139845.db2.gz BNBXFXZFYZQUJM-LURJTMIESA-N -1 3 169.228 0.332 10 0 ACAEHM N[C@H](CC(=O)[O-])c1ccncc1F 104660219 573139851 /nfs/dbraw/zinc/13/98/51/573139851.db2.gz UEQSUTRPAVUEOL-SSDOTTSWSA-N -1 3 184.170 0.695 10 0 ACAEHM CCOC(=O)Nc1cnc(C)[n-]c1=O 238289631 573139941 /nfs/dbraw/zinc/13/99/41/573139941.db2.gz VAWXJUMBDSISEV-UHFFFAOYSA-N -1 3 197.194 0.647 10 0 ACAEHM Cc1nc(C(C)(C)C)[n-]c(=O)c1CN 82637487 573140100 /nfs/dbraw/zinc/14/01/00/573140100.db2.gz GWTNULDDODSVKF-UHFFFAOYSA-N -1 3 195.266 0.835 10 0 ACAEHM CC(C)Cc1ncc(CN)c(=O)[n-]1 82635173 573140360 /nfs/dbraw/zinc/14/03/60/573140360.db2.gz FVANGJKOVOZZPO-UHFFFAOYSA-N -1 3 181.239 0.427 10 0 ACAEHM O=C([O-])c1ccc([C@H]2CCN2)nc1 104662683 573140463 /nfs/dbraw/zinc/14/04/63/573140463.db2.gz UXOMUOLRFHVSGN-MRVPVSSYSA-N -1 3 178.191 0.814 10 0 ACAEHM CC(C)[C@@](N)(C(=O)[O-])[C@H](C)F 258550186 573140465 /nfs/dbraw/zinc/14/04/65/573140465.db2.gz PGZJLRKIDOWKAB-FSPLSTOPSA-N -1 3 163.192 0.783 10 0 ACAEHM Nc1ncc(-c2cccnc2)c(=O)[n-]1 258548976 573140492 /nfs/dbraw/zinc/14/04/92/573140492.db2.gz OGJFCSNRRLUNEZ-UHFFFAOYSA-N -1 3 188.190 0.826 10 0 ACAEHM CC(C)[C@@](N)(C(=O)[O-])[C@@H](C)F 258550195 573140757 /nfs/dbraw/zinc/14/07/57/573140757.db2.gz PGZJLRKIDOWKAB-VDTYLAMSSA-N -1 3 163.192 0.783 10 0 ACAEHM CN(C)Cc1ccncc1C(=O)[O-] 257953526 573141002 /nfs/dbraw/zinc/14/10/02/573141002.db2.gz WNBQBFYUZUDJBN-UHFFFAOYSA-N -1 3 180.207 0.841 10 0 ACAEHM [O-]c1ccc(-c2noc(CO)n2)cc1 82644365 573141302 /nfs/dbraw/zinc/14/13/02/573141302.db2.gz SSXZHGXIKXKYEJ-UHFFFAOYSA-N -1 3 192.174 0.935 10 0 ACAEHM C[C@H](C1CC1)n1[n-]c(CN)cc1=O 82635170 573141493 /nfs/dbraw/zinc/14/14/93/573141493.db2.gz NYOOBGTVGHYOHE-ZCFIWIBFSA-N -1 3 181.239 0.332 10 0 ACAEHM CC(C)Cn1[n-]c(CN)cc1=O 82633434 573141954 /nfs/dbraw/zinc/14/19/54/573141954.db2.gz IOYOQBIDRGHJRG-UHFFFAOYSA-N -1 3 169.228 0.189 10 0 ACAEHM CC(=O)[C@H](N)c1ccc([O-])cn1 104662848 573142011 /nfs/dbraw/zinc/14/20/11/573142011.db2.gz HDXIAFIUCPYJPF-QMMMGPOBSA-N -1 3 166.180 0.376 10 0 ACAEHM Cc1ccncc1[C@@](C)(N)C(=O)[O-] 104664662 573142319 /nfs/dbraw/zinc/14/23/19/573142319.db2.gz MAIYHODYHJEBKV-SECBINFHSA-N -1 3 180.207 0.649 10 0 ACAEHM COC[C@H](N)c1ncccc1[O-] 104663942 573143451 /nfs/dbraw/zinc/14/34/51/573143451.db2.gz PQYXQJBKBCDADA-LURJTMIESA-N -1 3 168.196 0.433 10 0 ACAEHM Cc1nc(N)ccc1[C@@H](N)C(=O)[O-] 104664962 573143623 /nfs/dbraw/zinc/14/36/23/573143623.db2.gz QEYDSVQNTFZODM-SSDOTTSWSA-N -1 3 181.195 0.057 10 0 ACAEHM Nc1cccc([C@H](N)CC(=O)[O-])n1 104664429 573143724 /nfs/dbraw/zinc/14/37/24/573143724.db2.gz SUTHQJCIDWXGBM-RXMQYKEDSA-N -1 3 181.195 0.138 10 0 ACAEHM N[C@H](CC(=O)[O-])c1cccnc1F 104665653 573144266 /nfs/dbraw/zinc/14/42/66/573144266.db2.gz QXQUFWGOWUVMPW-ZCFIWIBFSA-N -1 3 184.170 0.695 10 0 ACAEHM CC(C)[C@](N)(C(=O)[O-])[C@H](C)F 258550180 573144275 /nfs/dbraw/zinc/14/42/75/573144275.db2.gz PGZJLRKIDOWKAB-CAHLUQPWSA-N -1 3 163.192 0.783 10 0 ACAEHM CC(=O)[C@@H](N)c1cncc([O-])c1 104662890 573144571 /nfs/dbraw/zinc/14/45/71/573144571.db2.gz UJIWCVUQCBLNGV-MRVPVSSYSA-N -1 3 166.180 0.376 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cncc(F)c1 104664542 573144866 /nfs/dbraw/zinc/14/48/66/573144866.db2.gz PXCPMYUXUGWFKL-MRVPVSSYSA-N -1 3 184.170 0.479 10 0 ACAEHM Cc1nc2[nH]c(N(C)C)nc2c(=O)[n-]1 238289974 573144872 /nfs/dbraw/zinc/14/48/72/573144872.db2.gz JJUXSTNXERCCHW-UHFFFAOYSA-N -1 3 193.210 0.021 10 0 ACAEHM CC(C)[C@](N)(C(=O)[O-])[C@@H](C)F 258550189 573145132 /nfs/dbraw/zinc/14/51/32/573145132.db2.gz PGZJLRKIDOWKAB-IYSWYEEDSA-N -1 3 163.192 0.783 10 0 ACAEHM CC(=O)[C@H](N)c1cncc([O-])c1 104662885 573145148 /nfs/dbraw/zinc/14/51/48/573145148.db2.gz UJIWCVUQCBLNGV-QMMMGPOBSA-N -1 3 166.180 0.376 10 0 ACAEHM COC[C@@H](N)c1ncccc1[O-] 104663945 573145919 /nfs/dbraw/zinc/14/59/19/573145919.db2.gz PQYXQJBKBCDADA-ZCFIWIBFSA-N -1 3 168.196 0.433 10 0 ACAEHM CCc1occc1[C@@H](N)C(=O)[O-] 104664318 573146114 /nfs/dbraw/zinc/14/61/14/573146114.db2.gz XBSDRQPXMQCSTI-SSDOTTSWSA-N -1 3 169.180 0.926 10 0 ACAEHM CC(=O)[C@@H](N)c1ccc([O-])cn1 104662852 573146336 /nfs/dbraw/zinc/14/63/36/573146336.db2.gz HDXIAFIUCPYJPF-MRVPVSSYSA-N -1 3 166.180 0.376 10 0 ACAEHM O=C([O-])c1cccc([C@H]2CCN2)n1 104665267 573147186 /nfs/dbraw/zinc/14/71/86/573147186.db2.gz HCBRAFYWHLSNBQ-ZCFIWIBFSA-N -1 3 178.191 0.814 10 0 ACAEHM CN[C@@H](CC(=O)[O-])c1cc(C)nn1C 107187553 573147228 /nfs/dbraw/zinc/14/72/28/573147228.db2.gz SADLIWIAWHJZQI-ZETCQYMHSA-N -1 3 197.238 0.464 10 0 ACAEHM N[C@](CF)(C(=O)[O-])C1CC1 258541331 573147412 /nfs/dbraw/zinc/14/74/12/573147412.db2.gz OKYKFZIAVNHHDW-LURJTMIESA-N -1 3 147.149 0.148 10 0 ACAEHM CC(=O)Nc1cc[n+]([O-])c2cc[n-]c12 89221170 573147618 /nfs/dbraw/zinc/14/76/18/573147618.db2.gz GFJBNHDJJWFXRP-UHFFFAOYSA-N -1 3 191.190 0.760 10 0 ACAEHM Cc1nc(N)ccc1[C@H](N)C(=O)[O-] 104664958 573147642 /nfs/dbraw/zinc/14/76/42/573147642.db2.gz QEYDSVQNTFZODM-ZETCQYMHSA-N -1 3 181.195 0.057 10 0 ACAEHM CCc1nc(CN(C)C)[n-]c(=O)c1C 85792232 573147842 /nfs/dbraw/zinc/14/78/42/573147842.db2.gz MQJMBZAEZFQPJK-UHFFFAOYSA-N -1 3 195.266 0.702 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccnc(F)c1 104666086 573148419 /nfs/dbraw/zinc/14/84/19/573148419.db2.gz UHAGJUITLDSRQW-LURJTMIESA-N -1 3 170.143 0.305 10 0 ACAEHM CC[C@@H]1OCC(C(=O)OC)=C1[O-] 238290986 573148425 /nfs/dbraw/zinc/14/84/25/573148425.db2.gz UWGINPYSAQZTCD-WDSKDSINSA-N -1 3 172.180 0.154 10 0 ACAEHM CC(C)c1cc(=O)[n-]c(CN(C)C)n1 85792202 573148907 /nfs/dbraw/zinc/14/89/07/573148907.db2.gz MRVGXRVOYZHCEL-UHFFFAOYSA-N -1 3 195.266 0.955 10 0 ACAEHM O=C([O-])c1ccnc([C@H]2CCN2)c1 104666506 573148940 /nfs/dbraw/zinc/14/89/40/573148940.db2.gz CDRLGVCIDZKSEL-SSDOTTSWSA-N -1 3 178.191 0.814 10 0 ACAEHM N[C@H](CC(=O)[O-])c1cccc(=O)[nH]1 104668041 573148969 /nfs/dbraw/zinc/14/89/69/573148969.db2.gz MDOGDGROQQKRBK-RXMQYKEDSA-N -1 3 182.179 0.262 10 0 ACAEHM Cc1cc([C@@H](N)C(=O)[O-])cnc1F 104667394 573149544 /nfs/dbraw/zinc/14/95/44/573149544.db2.gz VYBKUHUICSVPCV-ZCFIWIBFSA-N -1 3 184.170 0.614 10 0 ACAEHM CC[C@](C)(O)c1sc(N)nc1[O-] 238291590 573149279 /nfs/dbraw/zinc/14/92/79/573149279.db2.gz VYSAPTSCILDECW-FFWSUHOLSA-N -1 3 188.252 0.104 10 0 ACAEHM N[C@@](CF)(C(=O)[O-])C1CC1 258541334 573149432 /nfs/dbraw/zinc/14/94/32/573149432.db2.gz OKYKFZIAVNHHDW-ZCFIWIBFSA-N -1 3 147.149 0.148 10 0 ACAEHM CC[C@@](C)(Cl)[C@H](N)C(=O)[O-] 238291995 573149464 /nfs/dbraw/zinc/14/94/64/573149464.db2.gz LFXZIUVCPKLQNW-INEUFUBQSA-N -1 3 165.620 0.806 10 0 ACAEHM Cc1cc([C@@H](N)C(=O)[O-])c[nH]c1=O 104668492 573149472 /nfs/dbraw/zinc/14/94/72/573149472.db2.gz NUHWINVEUPEVMH-ZCFIWIBFSA-N -1 3 182.179 0.180 10 0 ACAEHM O=C([O-])c1cccnc1[C@H]1CCN1 104667661 573149951 /nfs/dbraw/zinc/14/99/51/573149951.db2.gz JDZGKTAKTBCMPQ-SSDOTTSWSA-N -1 3 178.191 0.814 10 0 ACAEHM CC[C@@H]([C@@H](C)[NH3+])P(=O)([O-])[O-] 238292160 573149967 /nfs/dbraw/zinc/14/99/67/573149967.db2.gz SGVSSKNWYHIXTA-UHNVWZDZSA-N -1 3 167.145 0.290 10 0 ACAEHM Nc1cccnc1[C@@H](N)CC(=O)[O-] 104666804 573150018 /nfs/dbraw/zinc/15/00/18/573150018.db2.gz FOGWSSMXCQPJBK-LURJTMIESA-N -1 3 181.195 0.138 10 0 ACAEHM N[C@H](C(=O)[O-])c1nccc2[nH]ccc12 89220638 573150047 /nfs/dbraw/zinc/15/00/47/573150047.db2.gz RTHFTECWDIWDKW-ZETCQYMHSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccnc(F)c1 104666090 573150232 /nfs/dbraw/zinc/15/02/32/573150232.db2.gz UHAGJUITLDSRQW-ZCFIWIBFSA-N -1 3 170.143 0.305 10 0 ACAEHM CN1CC([C@@H](F)CC(=O)[O-])C1 258550680 573150394 /nfs/dbraw/zinc/15/03/94/573150394.db2.gz PIBMEHZSEBHYLX-LURJTMIESA-N -1 3 161.176 0.361 10 0 ACAEHM Cc1[nH]c(=O)ccc1[C@@H](N)C(=O)[O-] 104667751 573151441 /nfs/dbraw/zinc/15/14/41/573151441.db2.gz HETRUNOUFDWVBZ-SSDOTTSWSA-N -1 3 182.179 0.180 10 0 ACAEHM CN(C)Cc1nc2c(c(=O)[n-]1)CCC2 85792218 573151695 /nfs/dbraw/zinc/15/16/95/573151695.db2.gz AQYPESGXOHVLHV-UHFFFAOYSA-N -1 3 193.250 0.320 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnc2cc[nH]c2c1 89221698 573151853 /nfs/dbraw/zinc/15/18/53/573151853.db2.gz HIWFEPQJWAXYOA-MRVPVSSYSA-N -1 3 191.190 0.647 10 0 ACAEHM Cc1nc(F)ccc1[C@@H](N)C(=O)[O-] 104666262 573151917 /nfs/dbraw/zinc/15/19/17/573151917.db2.gz LVMWRVBKSHJJQZ-SSDOTTSWSA-N -1 3 184.170 0.614 10 0 ACAEHM CCSc1n[n-]nc1C(N)=O 238292582 573152160 /nfs/dbraw/zinc/15/21/60/573152160.db2.gz PKUUDWYBSQWGOF-UHFFFAOYSA-N -1 3 172.213 0.016 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(F)nc1 104667234 573152174 /nfs/dbraw/zinc/15/21/74/573152174.db2.gz LWMQYXPSTVKINX-ZCFIWIBFSA-N -1 3 170.143 0.305 10 0 ACAEHM Cc1cc([C@H](N)C(=O)[O-])c[nH]c1=O 104668488 573152255 /nfs/dbraw/zinc/15/22/55/573152255.db2.gz NUHWINVEUPEVMH-LURJTMIESA-N -1 3 182.179 0.180 10 0 ACAEHM CCc1ccncc1[C@@H](N)C(=O)[O-] 104667918 573152289 /nfs/dbraw/zinc/15/22/89/573152289.db2.gz MBXSSMVYKKAIKN-MRVPVSSYSA-N -1 3 180.207 0.728 10 0 ACAEHM N[C@H](CC(=O)[O-])c1cccc(F)n1 104668061 573152373 /nfs/dbraw/zinc/15/23/73/573152373.db2.gz FPWRFFMTUHSOQB-RXMQYKEDSA-N -1 3 184.170 0.695 10 0 ACAEHM CCc1cc(=O)[n-]c(CN(C)C)n1 85792201 573152679 /nfs/dbraw/zinc/15/26/79/573152679.db2.gz ZWTJTOKAVXTJDW-UHFFFAOYSA-N -1 3 181.239 0.394 10 0 ACAEHM CC(=O)[C@@H](N)c1ccncc1[O-] 104667881 573152875 /nfs/dbraw/zinc/15/28/75/573152875.db2.gz BJRYQSCVAQGNOZ-MRVPVSSYSA-N -1 3 166.180 0.376 10 0 ACAEHM CC(C)(C)Cc1nc(N)cc(=O)[n-]1 82673438 573152957 /nfs/dbraw/zinc/15/29/57/573152957.db2.gz YMYNSDBUOBRBPS-UHFFFAOYSA-N -1 3 181.239 0.941 10 0 ACAEHM CC[C@@](C)(Cl)[C@@H](N)C(=O)[O-] 238291948 573153065 /nfs/dbraw/zinc/15/30/65/573153065.db2.gz LFXZIUVCPKLQNW-UJURSFKZSA-N -1 3 165.620 0.806 10 0 ACAEHM Cc1cc([C@H](N)C(=O)[O-])cnc1F 104667390 573153153 /nfs/dbraw/zinc/15/31/53/573153153.db2.gz VYBKUHUICSVPCV-LURJTMIESA-N -1 3 184.170 0.614 10 0 ACAEHM CN1CCC[C@H]1[C@@H](F)CC(=O)[O-] 238291636 573153358 /nfs/dbraw/zinc/15/33/58/573153358.db2.gz IOONJMICVDJHII-BQBZGAKWSA-N -1 3 175.203 0.893 10 0 ACAEHM CC(=O)[C@H](N)c1ccncc1[O-] 104667877 573153707 /nfs/dbraw/zinc/15/37/07/573153707.db2.gz BJRYQSCVAQGNOZ-QMMMGPOBSA-N -1 3 166.180 0.376 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1ccc[nH]c1=O 104668807 573153961 /nfs/dbraw/zinc/15/39/61/573153961.db2.gz NGDVWUBVPULIPI-LURJTMIESA-N -1 3 182.179 0.262 10 0 ACAEHM NCc1ncc2c([O-])cccn12 258542417 573154127 /nfs/dbraw/zinc/15/41/27/573154127.db2.gz OPMDJNJIEWWOIY-UHFFFAOYSA-N -1 3 163.180 0.499 10 0 ACAEHM CC(=O)C=C([O-])C(F)(F)F 101149155 573154163 /nfs/dbraw/zinc/15/41/63/573154163.db2.gz KWEIKMCNZOQLCQ-UHFFFAOYSA-N -1 3 153.079 0.911 10 0 ACAEHM N[C@H](C(=O)[O-])c1cnc2cc[nH]c2c1 89221696 573154319 /nfs/dbraw/zinc/15/43/19/573154319.db2.gz HIWFEPQJWAXYOA-QMMMGPOBSA-N -1 3 191.190 0.647 10 0 ACAEHM CCn1[n-]c2c(c1=O)CNC2 258552658 573154410 /nfs/dbraw/zinc/15/44/10/573154410.db2.gz PPFIJUGVIIQSPS-UHFFFAOYSA-N -1 3 153.185 0.212 10 0 ACAEHM CCc1c(C)nc(CN(C)C)[n-]c1=O 85792217 573154776 /nfs/dbraw/zinc/15/47/76/573154776.db2.gz POFHPYVCKACFRU-UHFFFAOYSA-N -1 3 195.266 0.702 10 0 ACAEHM CCc1c(C=O)[nH]c(=S)[n-]c1=O 238292991 573154873 /nfs/dbraw/zinc/15/48/73/573154873.db2.gz BQMGVQGGOFUTGQ-UHFFFAOYSA-N -1 3 184.220 0.434 10 0 ACAEHM COC[C@@H](N)c1ccc([O-])cn1 104668072 573154883 /nfs/dbraw/zinc/15/48/83/573154883.db2.gz NCABDNURJPEGPV-SSDOTTSWSA-N -1 3 168.196 0.433 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(F)nc1 104667231 573154977 /nfs/dbraw/zinc/15/49/77/573154977.db2.gz LWMQYXPSTVKINX-LURJTMIESA-N -1 3 170.143 0.305 10 0 ACAEHM Nc1ccc([C@@H](N)CC(=O)[O-])nc1 104667888 573155096 /nfs/dbraw/zinc/15/50/96/573155096.db2.gz SCTCRFVTBVSVQM-LURJTMIESA-N -1 3 181.195 0.138 10 0 ACAEHM Cc1nc(F)ccc1[C@H](N)C(=O)[O-] 104666260 573155120 /nfs/dbraw/zinc/15/51/20/573155120.db2.gz LVMWRVBKSHJJQZ-ZETCQYMHSA-N -1 3 184.170 0.614 10 0 ACAEHM CN(C)Cc1ccnc(C(=O)[O-])c1 82668786 573155610 /nfs/dbraw/zinc/15/56/10/573155610.db2.gz CCUISOWSAINFHJ-UHFFFAOYSA-N -1 3 180.207 0.841 10 0 ACAEHM Cc1cc(=O)[nH]cc1[C@H](N)C(=O)[O-] 104672608 573155825 /nfs/dbraw/zinc/15/58/25/573155825.db2.gz CIFIDXZUKFIQEH-ZETCQYMHSA-N -1 3 182.179 0.180 10 0 ACAEHM CN1CCCc2c1nc(N)[n-]c2=O 238293509 573155925 /nfs/dbraw/zinc/15/59/25/573155925.db2.gz HSQFJIRWRRJJCD-UHFFFAOYSA-N -1 3 180.211 0.147 10 0 ACAEHM COc1cncc([C@@H](N)C(=O)[O-])c1 104672346 573156059 /nfs/dbraw/zinc/15/60/59/573156059.db2.gz UFZYENGHEXASEL-SSDOTTSWSA-N -1 3 182.179 0.175 10 0 ACAEHM CN(N=O)c1nc2ncncc2[n-]1 238294035 573156500 /nfs/dbraw/zinc/15/65/00/573156500.db2.gz AXCLDZNOOYTYPD-UHFFFAOYSA-N -1 3 178.155 0.471 10 0 ACAEHM CN(N=O)c1nc2c[n-]cnc-2n1 238294035 573156508 /nfs/dbraw/zinc/15/65/08/573156508.db2.gz AXCLDZNOOYTYPD-UHFFFAOYSA-N -1 3 178.155 0.471 10 0 ACAEHM CN(N=O)c1nc2cnc[n-]c-2n1 238294035 573156516 /nfs/dbraw/zinc/15/65/16/573156516.db2.gz AXCLDZNOOYTYPD-UHFFFAOYSA-N -1 3 178.155 0.471 10 0 ACAEHM [O-]c1cccn2c(O)cnc12 258542263 573156942 /nfs/dbraw/zinc/15/69/42/573156942.db2.gz OOZCCOPSPHCECS-UHFFFAOYSA-N -1 3 150.137 0.746 10 0 ACAEHM Cc1cc(=O)[nH]cc1[C@@H](N)C(=O)[O-] 104672610 573157593 /nfs/dbraw/zinc/15/75/93/573157593.db2.gz CIFIDXZUKFIQEH-SSDOTTSWSA-N -1 3 182.179 0.180 10 0 ACAEHM COc1cncc([C@H](N)C(=O)[O-])c1 104672341 573157658 /nfs/dbraw/zinc/15/76/58/573157658.db2.gz UFZYENGHEXASEL-ZETCQYMHSA-N -1 3 182.179 0.175 10 0 ACAEHM COC[C@H](N)c1ccc([O-])cn1 104670742 573158000 /nfs/dbraw/zinc/15/80/00/573158000.db2.gz NCABDNURJPEGPV-ZETCQYMHSA-N -1 3 168.196 0.433 10 0 ACAEHM CC[C@](N)(C(=O)[O-])C(C)(C)F 258554525 573158003 /nfs/dbraw/zinc/15/80/03/573158003.db2.gz PUZWZRZJIHYCJS-ZETCQYMHSA-N -1 3 163.192 0.927 10 0 ACAEHM O=Cc1[n-]c(=O)nc2c1COCC2 107291513 573158057 /nfs/dbraw/zinc/15/80/57/573158057.db2.gz XFVZEIBLCUNALF-UHFFFAOYSA-N -1 3 180.163 0.067 10 0 ACAEHM CC[C@@](N)(C(=O)[O-])C(C)(C)F 258554523 573158295 /nfs/dbraw/zinc/15/82/95/573158295.db2.gz PUZWZRZJIHYCJS-SSDOTTSWSA-N -1 3 163.192 0.927 10 0 ACAEHM CC[C@@H]([C@H](C)[NH3+])P(=O)([O-])[O-] 238294236 573159154 /nfs/dbraw/zinc/15/91/54/573159154.db2.gz SGVSSKNWYHIXTA-WHFBIAKZSA-N -1 3 167.145 0.290 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cncc(F)c1 104670087 573159693 /nfs/dbraw/zinc/15/96/93/573159693.db2.gz ZTGDLKKVPXPUEJ-ZCFIWIBFSA-N -1 3 170.143 0.305 10 0 ACAEHM N[C@H](C(=O)[O-])c1cncc(F)c1 104670084 573159767 /nfs/dbraw/zinc/15/97/67/573159767.db2.gz ZTGDLKKVPXPUEJ-LURJTMIESA-N -1 3 170.143 0.305 10 0 ACAEHM CN(C)Cc1nc(Cl)n[n-]1 85803412 573159977 /nfs/dbraw/zinc/15/99/77/573159977.db2.gz NFPRIYBYAMPEKV-UHFFFAOYSA-N -1 3 160.608 0.520 10 0 ACAEHM Nc1cccnc1[C@H](N)CC(=O)[O-] 104670581 573160326 /nfs/dbraw/zinc/16/03/26/573160326.db2.gz FOGWSSMXCQPJBK-ZCFIWIBFSA-N -1 3 181.195 0.138 10 0 ACAEHM [O-]c1ccc(-n2cnnn2)cc1F 115139906 573160458 /nfs/dbraw/zinc/16/04/58/573160458.db2.gz FTESLVUXEDIYKX-UHFFFAOYSA-N -1 3 180.142 0.507 10 0 ACAEHM Nc1nnc2ccc([O-])cn12 258560010 573160734 /nfs/dbraw/zinc/16/07/34/573160734.db2.gz QIQNEOCRWBYVAG-UHFFFAOYSA-N -1 3 150.141 0.017 10 0 ACAEHM N[C@H](CC(=O)[O-])c1ccc[nH]c1=O 104669833 573161052 /nfs/dbraw/zinc/16/10/52/573161052.db2.gz NGDVWUBVPULIPI-ZCFIWIBFSA-N -1 3 182.179 0.262 10 0 ACAEHM N[C@H]1COc2cc(C(=O)[O-])ccc21 104671271 573161795 /nfs/dbraw/zinc/16/17/95/573161795.db2.gz JEFZULWYWAAJLI-ZETCQYMHSA-N -1 3 179.175 0.777 10 0 ACAEHM CCCS[C@@H](N)CC(=O)[O-] 259349433 573162154 /nfs/dbraw/zinc/16/21/54/573162154.db2.gz YNUMEXNGZIPVBD-RXMQYKEDSA-N -1 3 163.242 0.889 10 0 ACAEHM CCOCc1nc(C)[n-]c(=O)c1C 238296745 573162360 /nfs/dbraw/zinc/16/23/60/573162360.db2.gz WVMBDISUSRELBQ-UHFFFAOYSA-N -1 3 182.223 0.923 10 0 ACAEHM COc1cc(=O)[n-]c([C@@H](C)N)n1 258560038 573163723 /nfs/dbraw/zinc/16/37/23/573163723.db2.gz QJDQGUVQZPRNDZ-SCSAIBSYSA-N -1 3 169.184 0.211 10 0 ACAEHM CCc1ccncc1[C@H](N)C(=O)[O-] 104672995 573162956 /nfs/dbraw/zinc/16/29/56/573162956.db2.gz MBXSSMVYKKAIKN-QMMMGPOBSA-N -1 3 180.207 0.728 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccc(=O)[nH]1 104674554 573163322 /nfs/dbraw/zinc/16/33/22/573163322.db2.gz UHKMNIFLDCJOHN-QMMMGPOBSA-N -1 3 182.179 0.046 10 0 ACAEHM CNC(=O)OCc1ncccc1[O-] 238298313 573163632 /nfs/dbraw/zinc/16/36/32/573163632.db2.gz JLDBGUAWTVMWKE-UHFFFAOYSA-N -1 3 182.179 0.643 10 0 ACAEHM CCOCc1nc[n-]c(=O)c1C 238296865 573165102 /nfs/dbraw/zinc/16/51/02/573165102.db2.gz PRLKARSZDCFZPO-UHFFFAOYSA-N -1 3 168.196 0.615 10 0 ACAEHM CCCS[C@H](N)CC(=O)[O-] 259349436 573164242 /nfs/dbraw/zinc/16/42/42/573164242.db2.gz YNUMEXNGZIPVBD-YFKPBYRVSA-N -1 3 163.242 0.889 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(O)cn1 104673726 573165222 /nfs/dbraw/zinc/16/52/22/573165222.db2.gz ZKPJIVOKVNMZNO-MRVPVSSYSA-N -1 3 182.179 0.046 10 0 ACAEHM COc1cc(=O)[n-]c([C@H](C)N)n1 258560035 573164693 /nfs/dbraw/zinc/16/46/93/573164693.db2.gz QJDQGUVQZPRNDZ-BYPYZUCNSA-N -1 3 169.184 0.211 10 0 ACAEHM Cc1c(N)cccc1[C@@H](N)C(=O)[O-] 104675327 573164898 /nfs/dbraw/zinc/16/48/98/573164898.db2.gz JXGDSPQFPCXQOZ-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM O=C([O-])[C@H]1COCC2(CCCC2)N1 257957634 573165064 /nfs/dbraw/zinc/16/50/64/573165064.db2.gz XBFAPDXSFGCAES-SSDOTTSWSA-N -1 3 185.223 0.372 10 0 ACAEHM CCO[N-]C(=O)Cc1cncnc1 308300160 573165078 /nfs/dbraw/zinc/16/50/78/573165078.db2.gz JYOYXOPAKSNEON-UHFFFAOYSA-N -1 3 181.195 0.087 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2ccncc21 104673566 573165329 /nfs/dbraw/zinc/16/53/29/573165329.db2.gz JSGOAONRERQIAK-SECBINFHSA-N -1 3 178.191 0.266 10 0 ACAEHM CCO[N-]C(=O)CN(C)CC(C)C 308300514 573165409 /nfs/dbraw/zinc/16/54/09/573165409.db2.gz KFDRSYGNYLMCDT-UHFFFAOYSA-N -1 3 188.271 0.642 10 0 ACAEHM CCc1nc2ccc([O-])cn2n1 257957621 573165510 /nfs/dbraw/zinc/16/55/10/573165510.db2.gz MYGXBNDBAJLNRS-UHFFFAOYSA-N -1 3 163.180 0.997 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCCc2cccnc21 104675447 573165556 /nfs/dbraw/zinc/16/55/56/573165556.db2.gz WBCGWLZGIQYTGI-JTQLQIEISA-N -1 3 192.218 0.657 10 0 ACAEHM O=C([O-])[C@@H]1COCC2(CCCC2)N1 257957635 573165657 /nfs/dbraw/zinc/16/56/57/573165657.db2.gz XBFAPDXSFGCAES-ZETCQYMHSA-N -1 3 185.223 0.372 10 0 ACAEHM Nc1ccc([C@H](N)CC(=O)[O-])nc1 104673331 573166322 /nfs/dbraw/zinc/16/63/22/573166322.db2.gz SCTCRFVTBVSVQM-ZCFIWIBFSA-N -1 3 181.195 0.138 10 0 ACAEHM Cc1cc(N)ncc1[C@H](N)C(=O)[O-] 104674771 573165895 /nfs/dbraw/zinc/16/58/95/573165895.db2.gz OZLZSPNMQSXFHE-ZETCQYMHSA-N -1 3 181.195 0.057 10 0 ACAEHM CN(O)c1nc2ncnc-2c(S)[n-]1 238296412 573165970 /nfs/dbraw/zinc/16/59/70/573165970.db2.gz FSLOXVUSEKNCFC-UHFFFAOYSA-N -1 3 197.223 0.467 10 0 ACAEHM O=C1C[C@@H](C2CCC2)O[N-]1 258563980 573166038 /nfs/dbraw/zinc/16/60/38/573166038.db2.gz QWIYKEOVSBGKAG-LURJTMIESA-N -1 3 141.170 0.607 10 0 ACAEHM Cc1ccc([C@@](C)(N)C(=O)[O-])cn1 104674574 573166094 /nfs/dbraw/zinc/16/60/94/573166094.db2.gz UEGPDAVGURWNRX-SECBINFHSA-N -1 3 180.207 0.649 10 0 ACAEHM Cc1cc(N)ncc1[C@@H](N)C(=O)[O-] 104674772 573166136 /nfs/dbraw/zinc/16/61/36/573166136.db2.gz OZLZSPNMQSXFHE-SSDOTTSWSA-N -1 3 181.195 0.057 10 0 ACAEHM Cc1cc(F)ncc1[C@@H](N)C(=O)[O-] 104674036 573166149 /nfs/dbraw/zinc/16/61/49/573166149.db2.gz GRGCHUUJXRKATI-SSDOTTSWSA-N -1 3 184.170 0.614 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1ncccc1F 104673236 573166217 /nfs/dbraw/zinc/16/62/17/573166217.db2.gz XYOZBWHXDKTWGO-LURJTMIESA-N -1 3 184.170 0.695 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2ccncc21 104673568 573167009 /nfs/dbraw/zinc/16/70/09/573167009.db2.gz JSGOAONRERQIAK-VIFPVBQESA-N -1 3 178.191 0.266 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCCc2ccncc21 104675454 573167221 /nfs/dbraw/zinc/16/72/21/573167221.db2.gz MJYUZWHCVXELPY-JTQLQIEISA-N -1 3 192.218 0.657 10 0 ACAEHM Cc1cc(F)ncc1[C@H](N)C(=O)[O-] 104674033 573167239 /nfs/dbraw/zinc/16/72/39/573167239.db2.gz GRGCHUUJXRKATI-ZETCQYMHSA-N -1 3 184.170 0.614 10 0 ACAEHM O=C1C[C@H](C2CCC2)O[N-]1 258563983 573167432 /nfs/dbraw/zinc/16/74/32/573167432.db2.gz QWIYKEOVSBGKAG-ZCFIWIBFSA-N -1 3 141.170 0.607 10 0 ACAEHM CC(C)NC(=O)c1c[n-]c(C=O)n1 115180106 573167809 /nfs/dbraw/zinc/16/78/09/573167809.db2.gz WDFKASFBFIAEEM-UHFFFAOYSA-N -1 3 181.195 0.360 10 0 ACAEHM CC(C)NC(=O)c1cnc(C=O)[n-]1 115180106 573167814 /nfs/dbraw/zinc/16/78/14/573167814.db2.gz WDFKASFBFIAEEM-UHFFFAOYSA-N -1 3 181.195 0.360 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1cccc(=O)[nH]1 104674303 573167815 /nfs/dbraw/zinc/16/78/15/573167815.db2.gz MDOGDGROQQKRBK-YFKPBYRVSA-N -1 3 182.179 0.262 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2cnccc21 104673576 573168103 /nfs/dbraw/zinc/16/81/03/573168103.db2.gz GWGYFNOOOHPMTJ-SECBINFHSA-N -1 3 178.191 0.266 10 0 ACAEHM C[C@@H](N)c1cc(C(=O)[O-])cnc1N 104674829 573168014 /nfs/dbraw/zinc/16/80/14/573168014.db2.gz CDFCUBDNXDFLKQ-SCSAIBSYSA-N -1 3 181.195 0.382 10 0 ACAEHM CCc1occc1[C@H](N)C(=O)[O-] 104673076 573168366 /nfs/dbraw/zinc/16/83/66/573168366.db2.gz XBSDRQPXMQCSTI-ZETCQYMHSA-N -1 3 169.180 0.926 10 0 ACAEHM C[C@H](N)c1cc(C(=O)[O-])cnc1N 104674825 573168508 /nfs/dbraw/zinc/16/85/08/573168508.db2.gz CDFCUBDNXDFLKQ-BYPYZUCNSA-N -1 3 181.195 0.382 10 0 ACAEHM N[C@]1(C(=O)[O-])CCCc2cccnc21 104675450 573168887 /nfs/dbraw/zinc/16/88/87/573168887.db2.gz WBCGWLZGIQYTGI-SNVBAGLBSA-N -1 3 192.218 0.657 10 0 ACAEHM C[C@H](N)c1nnc([N-][C@@H]2CCOC2)o1 235516289 573169126 /nfs/dbraw/zinc/16/91/26/573169126.db2.gz GJLXYQGSZYCICK-NTSWFWBYSA-N -1 3 198.226 0.290 10 0 ACAEHM Nc1cccc2c1CC[C@]2(N)C(=O)[O-] 104676234 573169639 /nfs/dbraw/zinc/16/96/39/573169639.db2.gz HGVXJTJMACYBEK-SNVBAGLBSA-N -1 3 192.218 0.454 10 0 ACAEHM CN(/C=C/C(=O)[O-])CC(C)(C)O 125794411 573169686 /nfs/dbraw/zinc/16/96/86/573169686.db2.gz IOYDDHFKAPOFTE-SNAWJCMRSA-N -1 3 173.212 0.287 10 0 ACAEHM CCc1ccncc1[C@](C)(N)C(=O)[O-] 104676537 573170547 /nfs/dbraw/zinc/17/05/47/573170547.db2.gz QTNZMHMJPREPBG-JTQLQIEISA-N -1 3 194.234 0.903 10 0 ACAEHM Nc1cc2c(cc1C(=O)[O-])[C@@H](N)CO2 104676463 573170608 /nfs/dbraw/zinc/17/06/08/573170608.db2.gz UQNMDHPIKWJDLE-ZETCQYMHSA-N -1 3 194.190 0.359 10 0 ACAEHM [O-]c1csc(N2CC[C@H](F)C2)n1 689928895 573172236 /nfs/dbraw/zinc/17/22/36/573172236.db2.gz IYCBDIAHTZXDGV-YFKPBYRVSA-N -1 3 188.227 0.660 10 0 ACAEHM CCc1ccncc1[C@@](C)(N)C(=O)[O-] 104678265 573173259 /nfs/dbraw/zinc/17/32/59/573173259.db2.gz QTNZMHMJPREPBG-SNVBAGLBSA-N -1 3 194.234 0.903 10 0 ACAEHM Nc1ccc2c(c1)[C@](N)(C(=O)[O-])CC2 104676227 573171657 /nfs/dbraw/zinc/17/16/57/573171657.db2.gz ZESGTLUSFXRLIR-JTQLQIEISA-N -1 3 192.218 0.454 10 0 ACAEHM Nc1ccc2c(c1C(=O)[O-])OC[C@H]2N 104678844 573171836 /nfs/dbraw/zinc/17/18/36/573171836.db2.gz BDYGNZSWXIPLNO-ZCFIWIBFSA-N -1 3 194.190 0.359 10 0 ACAEHM CNCc1cc(C(=O)[O-])nn1C(C)C 257957956 573171897 /nfs/dbraw/zinc/17/18/97/573171897.db2.gz TVUWTGSPPDBTCC-UHFFFAOYSA-N -1 3 197.238 0.882 10 0 ACAEHM Nc1cccc2c1[C@@](N)(C(=O)[O-])CC2 104676245 573171997 /nfs/dbraw/zinc/17/19/97/573171997.db2.gz GUBAMBXZVLNLEZ-SNVBAGLBSA-N -1 3 192.218 0.454 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2ccc(O)cc21 104678684 573172129 /nfs/dbraw/zinc/17/21/29/573172129.db2.gz PRFCBJYYZZUWBT-JTQLQIEISA-N -1 3 193.202 0.577 10 0 ACAEHM Nc1cccc2c1CC[C@@]2(N)C(=O)[O-] 104676239 573172147 /nfs/dbraw/zinc/17/21/47/573172147.db2.gz HGVXJTJMACYBEK-JTQLQIEISA-N -1 3 192.218 0.454 10 0 ACAEHM C[C@H](N)c1nnc([N-][C@H]2CCOC2)o1 235516930 573172387 /nfs/dbraw/zinc/17/23/87/573172387.db2.gz GJLXYQGSZYCICK-WDSKDSINSA-N -1 3 198.226 0.290 10 0 ACAEHM Nc1ccc2c(c1)CC[C@@]2(N)C(=O)[O-] 104676232 573172471 /nfs/dbraw/zinc/17/24/71/573172471.db2.gz DCILHBUZCKOYJI-JTQLQIEISA-N -1 3 192.218 0.454 10 0 ACAEHM [O-]c1csc(N2CC[C@@H](F)C2)n1 689928892 573172561 /nfs/dbraw/zinc/17/25/61/573172561.db2.gz IYCBDIAHTZXDGV-RXMQYKEDSA-N -1 3 188.227 0.660 10 0 ACAEHM Nc1ccc2c(c1C(=O)[O-])OC[C@@H]2N 104676466 573172680 /nfs/dbraw/zinc/17/26/80/573172680.db2.gz BDYGNZSWXIPLNO-LURJTMIESA-N -1 3 194.190 0.359 10 0 ACAEHM N[C@H]1COc2cc(C(=O)[O-])c(O)cc21 104678338 573172805 /nfs/dbraw/zinc/17/28/05/573172805.db2.gz MQKQLMAKNYBICB-LURJTMIESA-N -1 3 195.174 0.483 10 0 ACAEHM N[C@H]1COc2c1ccc(C(=O)[O-])c2O 104678332 573172867 /nfs/dbraw/zinc/17/28/67/573172867.db2.gz LHIZTHWPWVGBEO-LURJTMIESA-N -1 3 195.174 0.483 10 0 ACAEHM CN[C@H](CC(=O)[O-])c1cn(C)nc1C 129000098 573172904 /nfs/dbraw/zinc/17/29/04/573172904.db2.gz SXSRTSCUWBSHBH-MRVPVSSYSA-N -1 3 197.238 0.464 10 0 ACAEHM COc1cc(F)c([O-])cc1CON 257958144 573173654 /nfs/dbraw/zinc/17/36/54/573173654.db2.gz BMUSXZOZFZJFNV-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM Nc1cccc2c1[C@](N)(C(=O)[O-])CC2 104676243 573174001 /nfs/dbraw/zinc/17/40/01/573174001.db2.gz GUBAMBXZVLNLEZ-JTQLQIEISA-N -1 3 192.218 0.454 10 0 ACAEHM Nc1cc2c(cc1C(=O)[O-])[C@H](N)CO2 104678213 573174274 /nfs/dbraw/zinc/17/42/74/573174274.db2.gz UQNMDHPIKWJDLE-SSDOTTSWSA-N -1 3 194.190 0.359 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2cc(O)ccc21 104678688 573174668 /nfs/dbraw/zinc/17/46/68/573174668.db2.gz OEGCFAYAFRJGDK-JTQLQIEISA-N -1 3 193.202 0.577 10 0 ACAEHM CN[C@@H](CC(=O)[O-])c1cn(C)nc1C 129000225 573174863 /nfs/dbraw/zinc/17/48/63/573174863.db2.gz SXSRTSCUWBSHBH-QMMMGPOBSA-N -1 3 197.238 0.464 10 0 ACAEHM N[C@@H]1COc2c1ccc(C(=O)[O-])c2O 104678998 573175217 /nfs/dbraw/zinc/17/52/17/573175217.db2.gz LHIZTHWPWVGBEO-ZCFIWIBFSA-N -1 3 195.174 0.483 10 0 ACAEHM Nc1ccc2c(c1)[C@@](N)(C(=O)[O-])CC2 104676229 573175280 /nfs/dbraw/zinc/17/52/80/573175280.db2.gz ZESGTLUSFXRLIR-SNVBAGLBSA-N -1 3 192.218 0.454 10 0 ACAEHM CCc1c(C(=O)OC)nc(N)[n-]c1=O 238304908 573175810 /nfs/dbraw/zinc/17/58/10/573175810.db2.gz TZCHCRQUXYZSME-UHFFFAOYSA-N -1 3 197.194 0.113 10 0 ACAEHM CCNCc1cc(C(=O)[O-])n(CC)n1 257959800 573175970 /nfs/dbraw/zinc/17/59/70/573175970.db2.gz UDSVDRRQYRNPJF-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM Cc1ccc([C@](C)(N)C(=O)[O-])c(C)n1 104679597 573176256 /nfs/dbraw/zinc/17/62/56/573176256.db2.gz KKUNZGXUTKATPU-JTQLQIEISA-N -1 3 194.234 0.957 10 0 ACAEHM Cc1c(N)cccc1[C@](C)(N)C(=O)[O-] 104682247 573177148 /nfs/dbraw/zinc/17/71/48/573177148.db2.gz CQWSSXPLZPZXBM-JTQLQIEISA-N -1 3 194.234 0.836 10 0 ACAEHM N[C@@H]1COc2cc(C(=O)[O-])c(O)cc21 104679651 573177865 /nfs/dbraw/zinc/17/78/65/573177865.db2.gz MQKQLMAKNYBICB-ZCFIWIBFSA-N -1 3 195.174 0.483 10 0 ACAEHM CC(=O)c1nc(CO)c(Cl)[n-]1 222850349 573178633 /nfs/dbraw/zinc/17/86/33/573178633.db2.gz ARALQEUUWJYTQM-UHFFFAOYSA-N -1 3 174.587 0.758 10 0 ACAEHM CC1(C)C=C[C@H]([C@H](N)C(=O)[O-])O1 197172047 573179153 /nfs/dbraw/zinc/17/91/53/573179153.db2.gz NHMORYXUQCNHOU-RITPCOANSA-N -1 3 171.196 0.132 10 0 ACAEHM CNCc1c(C(=O)[O-])cnn1C(C)C 257959833 573179376 /nfs/dbraw/zinc/17/93/76/573179376.db2.gz UEJWYGJRVBATHK-UHFFFAOYSA-N -1 3 197.238 0.882 10 0 ACAEHM Nc1ccc([C@H](N)C(=O)[O-])cc1O 104680567 573179391 /nfs/dbraw/zinc/17/93/91/573179391.db2.gz RSGMNXVPGLSWCM-ZETCQYMHSA-N -1 3 182.179 0.059 10 0 ACAEHM Nc1ccc([C@@H](N)C(=O)[O-])cc1O 104680569 573179619 /nfs/dbraw/zinc/17/96/19/573179619.db2.gz RSGMNXVPGLSWCM-SSDOTTSWSA-N -1 3 182.179 0.059 10 0 ACAEHM N[C@H](CO)c1cc([O-])ccc1C=O 257961607 573180489 /nfs/dbraw/zinc/18/04/89/573180489.db2.gz GZXMWOXVEUVYAQ-SECBINFHSA-N -1 3 181.191 0.197 10 0 ACAEHM Cc1ccc(C(=O)[O-])c([C@H](N)CO)c1 104681762 573180605 /nfs/dbraw/zinc/18/06/05/573180605.db2.gz SVAIUTJZARBTLJ-SECBINFHSA-N -1 3 195.218 0.685 10 0 ACAEHM CCn1nc(C(=O)[O-])cc1CNC 257961845 573180708 /nfs/dbraw/zinc/18/07/08/573180708.db2.gz ULZDUKYRIQIECC-UHFFFAOYSA-N -1 3 183.211 0.321 10 0 ACAEHM CC(=O)Nc1c([O-])cccc1CO 257961453 573180848 /nfs/dbraw/zinc/18/08/48/573180848.db2.gz GVJOIBLLXTVTCL-UHFFFAOYSA-N -1 3 181.191 0.843 10 0 ACAEHM Cc1ccc([C@@](C)(N)C(=O)[O-])c(C)n1 104679600 573180874 /nfs/dbraw/zinc/18/08/74/573180874.db2.gz KKUNZGXUTKATPU-SNVBAGLBSA-N -1 3 194.234 0.957 10 0 ACAEHM Cc1cc([C@@H](N)C(=O)[O-])cc(C)c1N 104683513 573181973 /nfs/dbraw/zinc/18/19/73/573181973.db2.gz MZNDVTPIHCQYNC-SECBINFHSA-N -1 3 194.234 0.970 10 0 ACAEHM CNC(=S)c1ccc(O)cc1[O-] 238305564 573181534 /nfs/dbraw/zinc/18/15/34/573181534.db2.gz PBAGDQKVNXORSF-UHFFFAOYSA-N -1 3 183.232 0.993 10 0 ACAEHM CCNCc1cnc(C(=O)[O-])cn1 257962122 573181683 /nfs/dbraw/zinc/18/16/83/573181683.db2.gz XLBMATQYLVYRBI-UHFFFAOYSA-N -1 3 181.195 0.284 10 0 ACAEHM COc1cc(C(=O)CN)cc(C)c1[O-] 257960436 573181920 /nfs/dbraw/zinc/18/19/20/573181920.db2.gz BVTDTEZSIUARHP-UHFFFAOYSA-N -1 3 195.218 0.851 10 0 ACAEHM O=c1c2c([n-]n1C1CCC1)CNC2 257960768 573182136 /nfs/dbraw/zinc/18/21/36/573182136.db2.gz XHNVSFQXRJUBAR-UHFFFAOYSA-N -1 3 179.223 0.917 10 0 ACAEHM N[C@@H](CO)c1cc([O-])ccc1C=O 257961611 573182222 /nfs/dbraw/zinc/18/22/22/573182222.db2.gz GZXMWOXVEUVYAQ-VIFPVBQESA-N -1 3 181.191 0.197 10 0 ACAEHM Cc1ccc(C(=O)[O-])c([C@@H](N)CO)c1 104682905 573182425 /nfs/dbraw/zinc/18/24/25/573182425.db2.gz SVAIUTJZARBTLJ-VIFPVBQESA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1ccc([C@](C)(N)C(=O)[O-])c(N)c1 104684511 573184776 /nfs/dbraw/zinc/18/47/76/573184776.db2.gz BHXZJCGBXCUPTI-JTQLQIEISA-N -1 3 194.234 0.836 10 0 ACAEHM Cc1c(N)cccc1[C@@](C)(N)C(=O)[O-] 104684013 573185194 /nfs/dbraw/zinc/18/51/94/573185194.db2.gz CQWSSXPLZPZXBM-SNVBAGLBSA-N -1 3 194.234 0.836 10 0 ACAEHM Cc1cccc([C@](C)(N)C(=O)[O-])c1N 104684501 573185250 /nfs/dbraw/zinc/18/52/50/573185250.db2.gz RKCZKSSWMMQOAO-JTQLQIEISA-N -1 3 194.234 0.836 10 0 ACAEHM Nc1ncc(C(=O)[O-])cc1[C@@H]1CCN1 104683319 573185622 /nfs/dbraw/zinc/18/56/22/573185622.db2.gz AHNHKLNLRKFNSG-ZETCQYMHSA-N -1 3 193.206 0.396 10 0 ACAEHM C[C@H]([C@H](F)CN)[P@@H](=O)[O-] 142149342 573185729 /nfs/dbraw/zinc/18/57/29/573185729.db2.gz KNINXIXNVDWAIF-QWWZWVQMSA-N -1 3 155.109 0.139 10 0 ACAEHM C[C@H]([C@H](F)CN)[P@H](=O)[O-] 142149342 573185731 /nfs/dbraw/zinc/18/57/31/573185731.db2.gz KNINXIXNVDWAIF-QWWZWVQMSA-N -1 3 155.109 0.139 10 0 ACAEHM CCCON=C([O-])OC 90211416 573186000 /nfs/dbraw/zinc/18/60/00/573186000.db2.gz GPRXUGMIIXUPMS-UHFFFAOYSA-N -1 3 133.147 0.684 10 0 ACAEHM Cc1cc(N)ccc1[C@@](C)(N)C(=O)[O-] 104682837 573186003 /nfs/dbraw/zinc/18/60/03/573186003.db2.gz CRDJTBJGXNNKQI-SNVBAGLBSA-N -1 3 194.234 0.836 10 0 ACAEHM CCCO[N-]C(=O)OC 90211416 573186005 /nfs/dbraw/zinc/18/60/05/573186005.db2.gz GPRXUGMIIXUPMS-UHFFFAOYSA-N -1 3 133.147 0.684 10 0 ACAEHM Cc1ccc(N)c([C@](C)(N)C(=O)[O-])c1 104683508 573186201 /nfs/dbraw/zinc/18/62/01/573186201.db2.gz BVHYYQXJUXGBOE-JTQLQIEISA-N -1 3 194.234 0.836 10 0 ACAEHM Cc1ccc(N)c([C@@](C)(N)C(=O)[O-])c1 104683510 573186284 /nfs/dbraw/zinc/18/62/84/573186284.db2.gz BVHYYQXJUXGBOE-SNVBAGLBSA-N -1 3 194.234 0.836 10 0 ACAEHM [O-]c1cccnc1CNC1(CO)CC1 308513901 573187948 /nfs/dbraw/zinc/18/79/48/573187948.db2.gz LWCAXRCYXPCIKS-UHFFFAOYSA-N -1 3 194.234 0.402 10 0 ACAEHM CC[C@]1(C(C)C)C(=O)[N-]C(=O)N=C1N 238306450 573187992 /nfs/dbraw/zinc/18/79/92/573187992.db2.gz ONAZMJGOSGQJID-SECBINFHSA-N -1 3 197.238 0.646 10 0 ACAEHM CCNc1nc2c(c(=O)[n-]1)CNCC2 259360578 573188710 /nfs/dbraw/zinc/18/87/10/573188710.db2.gz FWXOWPRRKDLANK-UHFFFAOYSA-N -1 3 194.238 0.260 10 0 ACAEHM CC[C@@]1(C(C)C)C(=O)[N-]C(=O)N=C1N 238301474 573190388 /nfs/dbraw/zinc/19/03/88/573190388.db2.gz ONAZMJGOSGQJID-VIFPVBQESA-N -1 3 197.238 0.646 10 0 ACAEHM c1nc2cnoc2[n-]1 104686214 573190058 /nfs/dbraw/zinc/19/00/58/573190058.db2.gz STMZLEGZBGQEGE-UHFFFAOYSA-N -1 3 109.088 0.551 10 0 ACAEHM c1nc2oncc2[n-]1 104686214 573190066 /nfs/dbraw/zinc/19/00/66/573190066.db2.gz STMZLEGZBGQEGE-UHFFFAOYSA-N -1 3 109.088 0.551 10 0 ACAEHM c1nc2c[n-]oc-2n1 104686214 573190070 /nfs/dbraw/zinc/19/00/70/573190070.db2.gz STMZLEGZBGQEGE-UHFFFAOYSA-N -1 3 109.088 0.551 10 0 ACAEHM CCOC(=S)N=C([O-])N(C)C 238301663 573190891 /nfs/dbraw/zinc/19/08/91/573190891.db2.gz SVBSEKNWWAFAEN-UHFFFAOYSA-N -1 3 176.241 0.579 10 0 ACAEHM CCOC(=S)[N-]C(=O)N(C)C 238301663 573190894 /nfs/dbraw/zinc/19/08/94/573190894.db2.gz SVBSEKNWWAFAEN-UHFFFAOYSA-N -1 3 176.241 0.579 10 0 ACAEHM CCOC(=O)c1n[n-]c2cncnc12 259363754 573191839 /nfs/dbraw/zinc/19/18/39/573191839.db2.gz GYXZGWQTCTUBBJ-UHFFFAOYSA-N -1 3 192.178 0.530 10 0 ACAEHM CNCc1ncc2cc([O-])ccn12 258572610 573192190 /nfs/dbraw/zinc/19/21/90/573192190.db2.gz QATNIKMMHFJVQL-UHFFFAOYSA-N -1 3 177.207 0.759 10 0 ACAEHM CCC(C)(C)N(C)CC(=O)[N-]OC 308302106 573191469 /nfs/dbraw/zinc/19/14/69/573191469.db2.gz MKFGNDSSDCHXSG-UHFFFAOYSA-N -1 3 188.271 0.784 10 0 ACAEHM CCOC(=O)c1nnc2cnc[n-]c1-2 259363754 573191829 /nfs/dbraw/zinc/19/18/29/573191829.db2.gz GYXZGWQTCTUBBJ-UHFFFAOYSA-N -1 3 192.178 0.530 10 0 ACAEHM CCOC(=O)c1nnc2c[n-]cnc1-2 259363754 573191835 /nfs/dbraw/zinc/19/18/35/573191835.db2.gz GYXZGWQTCTUBBJ-UHFFFAOYSA-N -1 3 192.178 0.530 10 0 ACAEHM CCOC(=O)c1[n-]nc2cncnc12 259363754 573191844 /nfs/dbraw/zinc/19/18/44/573191844.db2.gz GYXZGWQTCTUBBJ-UHFFFAOYSA-N -1 3 192.178 0.530 10 0 ACAEHM CC[C@@H]1CC(=O)C=C([O-])C[C@@H]1O 238300730 573193197 /nfs/dbraw/zinc/19/31/97/573193197.db2.gz RPXSIPMAWABXMC-MUWHJKNJSA-N -1 3 170.208 0.696 10 0 ACAEHM CC[C@@H]1CC([O-])=CC(=O)C[C@@H]1O 238300730 573193201 /nfs/dbraw/zinc/19/32/01/573193201.db2.gz RPXSIPMAWABXMC-MUWHJKNJSA-N -1 3 170.208 0.696 10 0 ACAEHM CCOC([S-])=NC(=O)CC 238301637 573193215 /nfs/dbraw/zinc/19/32/15/573193215.db2.gz FEAYFLJWVZASPQ-UHFFFAOYSA-N -1 3 161.226 0.834 10 0 ACAEHM CCOC(=S)[N-]C(=O)CC 238301637 573193219 /nfs/dbraw/zinc/19/32/19/573193219.db2.gz FEAYFLJWVZASPQ-UHFFFAOYSA-N -1 3 161.226 0.834 10 0 ACAEHM CC[C@H](C)NC(=O)[N-]C(=N)OC 142242514 573193568 /nfs/dbraw/zinc/19/35/68/573193568.db2.gz QSFYJKQJZREMCL-YFKPBYRVSA-N -1 3 173.216 0.665 10 0 ACAEHM CCNC(=O)[N-]C(=N)SC 142267931 573194748 /nfs/dbraw/zinc/19/47/48/573194748.db2.gz ZPVISQVUWJPCKM-UHFFFAOYSA-N -1 3 161.230 0.603 10 0 ACAEHM CCCNC(=O)[N-]C(=N)SC 142272824 573194800 /nfs/dbraw/zinc/19/48/00/573194800.db2.gz XSFZMUDPQFKVNB-UHFFFAOYSA-N -1 3 175.257 0.993 10 0 ACAEHM CCC([O-])=C1C[C@H](OC)OC1=O 222879696 573196654 /nfs/dbraw/zinc/19/66/54/573196654.db2.gz PKIVRXSXOQZPIU-CAHLUQPWSA-N -1 3 172.180 0.501 10 0 ACAEHM CCC([O-])=C1C[C@H](OC)OC1=O 222879764 573196740 /nfs/dbraw/zinc/19/67/40/573196740.db2.gz PKIVRXSXOQZPIU-IYSWYEEDSA-N -1 3 172.180 0.501 10 0 ACAEHM Nc1ncc2n1C[C@H](C(=O)[O-])CC2 257966551 573196922 /nfs/dbraw/zinc/19/69/22/573196922.db2.gz YCKWQUOQUYITSB-RXMQYKEDSA-N -1 3 181.195 0.112 10 0 ACAEHM CCC([O-])=C1C[C@@H](OC)OC1=O 222879843 573197304 /nfs/dbraw/zinc/19/73/04/573197304.db2.gz PKIVRXSXOQZPIU-FSPLSTOPSA-N -1 3 172.180 0.501 10 0 ACAEHM CC(C)NCc1cc(C(=O)[O-])n(C)n1 257967597 573198067 /nfs/dbraw/zinc/19/80/67/573198067.db2.gz VIPWQOQVMVHIMT-UHFFFAOYSA-N -1 3 197.238 0.616 10 0 ACAEHM CCO[N-]C(=O)/C=C1\CCO[C@H]1C 308304158 573198186 /nfs/dbraw/zinc/19/81/86/573198186.db2.gz MPUIVCJDYDCNEO-DGUDBNDOSA-N -1 3 185.223 0.789 10 0 ACAEHM N[C@H](CO)c1ccc(F)c([O-])c1F 257967054 573198253 /nfs/dbraw/zinc/19/82/53/573198253.db2.gz CKWUWDLGIQMVCU-ZCFIWIBFSA-N -1 3 189.161 0.663 10 0 ACAEHM NNc1n[nH]c(-c2ccccc2[O-])n1 104696775 573201103 /nfs/dbraw/zinc/20/11/03/573201103.db2.gz YAFJUPJJOIKZLN-UHFFFAOYSA-N -1 3 191.194 0.463 10 0 ACAEHM COC(C)(C)NCC(=O)[O-] 104699725 573201279 /nfs/dbraw/zinc/20/12/79/573201279.db2.gz YLGJHXOZIXXXDB-UHFFFAOYSA-N -1 3 147.174 0.043 10 0 ACAEHM C[C@](O)(CN)c1ccc(C(=O)[O-])o1 235736016 573201642 /nfs/dbraw/zinc/20/16/42/573201642.db2.gz JIXZXTRAOVXREU-QMMMGPOBSA-N -1 3 185.179 0.144 10 0 ACAEHM [O-]c1cc2c(c(CO)c1F)OCO2 257968976 573201707 /nfs/dbraw/zinc/20/17/07/573201707.db2.gz CPLKLHYKQIVXPX-UHFFFAOYSA-N -1 3 186.138 0.752 10 0 ACAEHM Nc1ncc([C@H]2CCOC2)c(=O)[n-]1 258483985 573201790 /nfs/dbraw/zinc/20/17/90/573201790.db2.gz ITZXJBVWIYIVDU-YFKPBYRVSA-N -1 3 181.195 0.268 10 0 ACAEHM NOCc1ccc(O)c(F)c1[O-] 257969837 573202013 /nfs/dbraw/zinc/20/20/13/573202013.db2.gz IDUDXVPIVBXANS-UHFFFAOYSA-N -1 3 173.143 0.627 10 0 ACAEHM NCC(=O)c1cc([O-])c(F)cc1F 257969056 573202055 /nfs/dbraw/zinc/20/20/55/573202055.db2.gz CQSUIODFEJXLBI-UHFFFAOYSA-N -1 3 187.145 0.812 10 0 ACAEHM C/C=C/[C@@H]1C[N-]C(=S)O1 104708653 573206842 /nfs/dbraw/zinc/20/68/42/573206842.db2.gz DTLDZHXLTSHVQS-WVSAJJKCSA-N -1 3 143.211 0.836 10 0 ACAEHM C/C=C/[C@H]1C[N-]C(=S)O1 104708655 573207205 /nfs/dbraw/zinc/20/72/05/573207205.db2.gz DTLDZHXLTSHVQS-HRJJCQLASA-N -1 3 143.211 0.836 10 0 ACAEHM C=CC(=O)[N-]O[C@@H]1CCCCO1 115709602 573207729 /nfs/dbraw/zinc/20/77/29/573207729.db2.gz YGZWPGAIKWESSW-MRVPVSSYSA-N -1 3 171.196 0.747 10 0 ACAEHM CCc1nc2noc(C)c2c(=O)[n-]1 238313180 573209733 /nfs/dbraw/zinc/20/97/33/573209733.db2.gz ZTNRJXMLXIZIAG-UHFFFAOYSA-N -1 3 179.179 0.782 10 0 ACAEHM Cc1nc(O[C@@H]2CCOC2)cc(=O)[n-]1 235934852 573209884 /nfs/dbraw/zinc/20/98/84/573209884.db2.gz GMYGUUSVNKJRRZ-SSDOTTSWSA-N -1 3 196.206 0.658 10 0 ACAEHM C=CC(=O)[N-]O[C@H]1CCCCO1 115709604 573210290 /nfs/dbraw/zinc/21/02/90/573210290.db2.gz YGZWPGAIKWESSW-QMMMGPOBSA-N -1 3 171.196 0.747 10 0 ACAEHM Cc1noc([N-]Cc2cccnn2)n1 235965589 573210752 /nfs/dbraw/zinc/21/07/52/573210752.db2.gz BJTNDTBZZHWFQW-UHFFFAOYSA-N -1 3 191.194 0.780 10 0 ACAEHM CCc1nc2c(c(=O)[n-]1)CC=CC2 238307343 573210892 /nfs/dbraw/zinc/21/08/92/573210892.db2.gz KWCFMOITYIZHQW-UHFFFAOYSA-N -1 3 176.219 0.987 10 0 ACAEHM O=S1(=O)CCNc2cccc([O-])c21 259373179 573210933 /nfs/dbraw/zinc/21/09/33/573210933.db2.gz VPYXDNAOPSKGPL-UHFFFAOYSA-N -1 3 199.231 0.591 10 0 ACAEHM Nc1ncc2n1CCC[C@H]2C(=O)[O-] 257971989 573213395 /nfs/dbraw/zinc/21/33/95/573213395.db2.gz YSDQZBSXURDWGY-RXMQYKEDSA-N -1 3 181.195 0.427 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@]1(F)CCN(C)C1 257972047 573213653 /nfs/dbraw/zinc/21/36/53/573213653.db2.gz YTGRBRUUQAKGOJ-XPUUQOCRSA-N -1 3 175.203 0.751 10 0 ACAEHM C[C@H](C(=O)[O-])[C@@]1(F)CCN(C)C1 257972040 573213771 /nfs/dbraw/zinc/21/37/71/573213771.db2.gz YTGRBRUUQAKGOJ-HTRCEHHLSA-N -1 3 175.203 0.751 10 0 ACAEHM CN(C)c1c(N)nc(=S)[n-]c1N 238307469 573213826 /nfs/dbraw/zinc/21/38/26/573213826.db2.gz BLNPDHOTZVEGHH-UHFFFAOYSA-N -1 3 185.256 0.370 10 0 ACAEHM CCNCc1cc(C(=O)[O-])n[nH]1 257973078 573214836 /nfs/dbraw/zinc/21/48/36/573214836.db2.gz VXDUNNOQGOTIBW-UHFFFAOYSA-N -1 3 169.184 0.217 10 0 ACAEHM Cc1noc([N-]Cc2ccncn2)n1 235965607 573215810 /nfs/dbraw/zinc/21/58/10/573215810.db2.gz ZMXFTHIRVREDLJ-UHFFFAOYSA-N -1 3 191.194 0.780 10 0 ACAEHM CC[C@@H](N)c1cc(C(=O)[O-])n[nH]1 77598364 573216117 /nfs/dbraw/zinc/21/61/17/573216117.db2.gz RXKCTOYMRQLXFG-SCSAIBSYSA-N -1 3 169.184 0.518 10 0 ACAEHM CC(C)[C@H]1CO[C@H](C(=O)[O-])CN1 257973023 573216221 /nfs/dbraw/zinc/21/62/21/573216221.db2.gz YTMSKTXIJPADKP-RQJHMYQMSA-N -1 3 173.212 0.084 10 0 ACAEHM CC/C=C(/N)C(=O)[O-] 115744105 573216439 /nfs/dbraw/zinc/21/64/39/573216439.db2.gz LMNMCUVHRMHOBH-ONEGZZNKSA-N -1 3 115.132 0.324 10 0 ACAEHM [O-]c1cccn2c(CO)cnc12 258588871 573217710 /nfs/dbraw/zinc/21/77/10/573217710.db2.gz TXHQXPYYXANESJ-UHFFFAOYSA-N -1 3 164.164 0.532 10 0 ACAEHM NOCC(=O)c1cccc([O-])c1 258588822 573218705 /nfs/dbraw/zinc/21/87/05/573218705.db2.gz TUPSCXHEWBBSBQ-UHFFFAOYSA-N -1 3 167.164 0.465 10 0 ACAEHM Cc1ccc([O-])c(C[C@H]([NH3+])C(=O)[O-])n1 85971912 573219472 /nfs/dbraw/zinc/21/94/72/573219472.db2.gz XUQOYIGQUKSSDM-LURJTMIESA-N -1 3 196.206 0.050 10 0 ACAEHM CCc1nc2[nH]c(CC)nc2c(=O)[n-]1 238308167 573219854 /nfs/dbraw/zinc/21/98/54/573219854.db2.gz PDGUIIYYTBLNGZ-UHFFFAOYSA-N -1 3 192.222 0.771 10 0 ACAEHM Cc1ncc([C@@H]2CCOC2)c(=O)[n-]1 258594186 573220439 /nfs/dbraw/zinc/22/04/39/573220439.db2.gz RWHMZCUQFUTBSD-SSDOTTSWSA-N -1 3 180.207 0.995 10 0 ACAEHM CCO[N-]C(=O)CN(C)CC1CC1 308317904 573220477 /nfs/dbraw/zinc/22/04/77/573220477.db2.gz YIGBGWWTYLKFTM-UHFFFAOYSA-N -1 3 186.255 0.396 10 0 ACAEHM Cc1ncc([C@H]2CCOC2)c(=O)[n-]1 258594199 573221165 /nfs/dbraw/zinc/22/11/65/573221165.db2.gz RWHMZCUQFUTBSD-ZETCQYMHSA-N -1 3 180.207 0.995 10 0 ACAEHM CN1C=CC(C(=O)[O-])=CC1 104729286 573221206 /nfs/dbraw/zinc/22/12/06/573221206.db2.gz OLWYKBGVKOZKGM-UHFFFAOYSA-N -1 3 139.154 0.457 10 0 ACAEHM CC[C@](N)(C(=O)[O-])[C@@H](C)F 258592671 573222100 /nfs/dbraw/zinc/22/21/00/573222100.db2.gz UFOKGFBVQUZJCF-INEUFUBQSA-N -1 3 149.165 0.537 10 0 ACAEHM CC[C@H](O)NC(C)(C)C(=O)[O-] 238309325 573221518 /nfs/dbraw/zinc/22/15/18/573221518.db2.gz ACLMMSNZWXMMPI-YFKPBYRVSA-N -1 3 161.201 0.168 10 0 ACAEHM C[C@@H](F)[C@H](C(=O)[O-])N(C)C 104733527 573221646 /nfs/dbraw/zinc/22/16/46/573221646.db2.gz YHIDZEAAYBEDFN-RFZPGFLSSA-N -1 3 149.165 0.359 10 0 ACAEHM CN[C@H](CO)c1cncc([O-])c1 238309633 573223679 /nfs/dbraw/zinc/22/36/79/573223679.db2.gz NPYBFKWDGPEBMA-MRVPVSSYSA-N -1 3 168.196 0.040 10 0 ACAEHM CC[C@@](N)(C(=O)[O-])[C@@H](C)F 258592678 573224409 /nfs/dbraw/zinc/22/44/09/573224409.db2.gz UFOKGFBVQUZJCF-XINAWCOVSA-N -1 3 149.165 0.537 10 0 ACAEHM CN(C)C[C@H](F)CC(=O)[O-] 258605014 573235578 /nfs/dbraw/zinc/23/55/78/573235578.db2.gz VHUPSIZPZZQFGJ-RXMQYKEDSA-N -1 3 149.165 0.361 10 0 ACAEHM CNCC(=O)c1ccc([O-])c(N)c1 238322135 573226400 /nfs/dbraw/zinc/22/64/00/573226400.db2.gz WOTFSMBBKLAPMH-UHFFFAOYSA-N -1 3 180.207 0.377 10 0 ACAEHM CCO[N-]C(=O)CN1CC[C@H](C)C1 308314171 573232074 /nfs/dbraw/zinc/23/20/74/573232074.db2.gz VAPJKCORQAJGJE-QMMMGPOBSA-N -1 3 186.255 0.396 10 0 ACAEHM CCO[N-]C(=O)CN1CC[C@@H](C)C1 308314170 573231110 /nfs/dbraw/zinc/23/11/10/573231110.db2.gz VAPJKCORQAJGJE-MRVPVSSYSA-N -1 3 186.255 0.396 10 0 ACAEHM C/C=C(\C)C(=O)[N-]O[C@H]1CCOC1 308312810 573231223 /nfs/dbraw/zinc/23/12/23/573231223.db2.gz SLMCVYONVIZSTA-DKCNVOGISA-N -1 3 185.223 0.789 10 0 ACAEHM [O-]c1cccn2cc(O)nc12 258602290 573232057 /nfs/dbraw/zinc/23/20/57/573232057.db2.gz VAOPSUHKGONGGB-UHFFFAOYSA-N -1 3 150.137 0.746 10 0 ACAEHM O=C1CN2C=CC=C([O-])C2=N1 258602290 573232068 /nfs/dbraw/zinc/23/20/68/573232068.db2.gz VAOPSUHKGONGGB-UHFFFAOYSA-N -1 3 150.137 0.746 10 0 ACAEHM C[C@@H](N)c1n[nH]cc1C(=O)[O-] 82843990 573232399 /nfs/dbraw/zinc/23/23/99/573232399.db2.gz NSMSBVNHESIQAX-GSVOUGTGSA-N -1 3 155.157 0.128 10 0 ACAEHM CCOCCOC(=O)c1cn[n-]c1 308315042 573234122 /nfs/dbraw/zinc/23/41/22/573234122.db2.gz VZAHJRFWLGAJDK-UHFFFAOYSA-N -1 3 184.195 0.603 10 0 ACAEHM COC(=O)c1ccnc(F)c1[O-] 238323564 573234895 /nfs/dbraw/zinc/23/48/95/573234895.db2.gz KRNDSINWGRWWIW-UHFFFAOYSA-N -1 3 171.127 0.713 10 0 ACAEHM CNCc1cnn(C(C)C)c1C(=O)[O-] 257976581 573238456 /nfs/dbraw/zinc/23/84/56/573238456.db2.gz WJCLNXNJNYZJEB-UHFFFAOYSA-N -1 3 197.238 0.882 10 0 ACAEHM C[C@@H](CC(=O)[O-])N1CC[C@@H](F)C1 689937063 573240153 /nfs/dbraw/zinc/24/01/53/573240153.db2.gz YZAVDUYMXIWRKI-NKWVEPMBSA-N -1 3 175.203 0.893 10 0 ACAEHM Nc1nc(C(=O)[O-])c(C2CC2)[nH]1 258607444 573245060 /nfs/dbraw/zinc/24/50/60/573245060.db2.gz VOAJYEOMRQVNMU-UHFFFAOYSA-N -1 3 167.168 0.568 10 0 ACAEHM O=c1[n-]c(Cl)nc2c1CCNC2 259390254 573245158 /nfs/dbraw/zinc/24/51/58/573245158.db2.gz HUILKIGYFJFJNT-UHFFFAOYSA-N -1 3 185.614 0.481 10 0 ACAEHM CC(=O)[N-]c1ocnc1C(=O)N(C)C 238316198 573245313 /nfs/dbraw/zinc/24/53/13/573245313.db2.gz LHSVOKGGBLYSMZ-UHFFFAOYSA-N -1 3 197.194 0.335 10 0 ACAEHM O=C1COCCC1=C([O-])C(F)(F)F 116137196 573248642 /nfs/dbraw/zinc/24/86/42/573248642.db2.gz LYPQKZNYVMXBLP-BYPYZUCNSA-N -1 3 196.124 0.723 10 0 ACAEHM N#C[N-]C(=O)C[C@H](N)c1ccccc1 86075643 573248659 /nfs/dbraw/zinc/24/86/59/573248659.db2.gz CZDXTRNAEQWFJR-VIFPVBQESA-N -1 3 189.218 0.674 10 0 ACAEHM N#C[N-]C(=O)CNC1CCCC1 86075662 573249803 /nfs/dbraw/zinc/24/98/03/573249803.db2.gz RSSBVCAAFIMXNW-UHFFFAOYSA-N -1 3 167.212 0.116 10 0 ACAEHM Cc1cc(C(=O)[N-]C#N)ccc1N 86075753 573249884 /nfs/dbraw/zinc/24/98/84/573249884.db2.gz ZVIFVBCVXMKAKU-UHFFFAOYSA-N -1 3 175.191 0.788 10 0 ACAEHM COC(C)(C)c1nc(CN)cc(=O)[n-]1 86075605 573251281 /nfs/dbraw/zinc/25/12/81/573251281.db2.gz YHMRBZDOAFXXIN-UHFFFAOYSA-N -1 3 197.238 0.110 10 0 ACAEHM O=C([O-])[C@H]1C[C@H]1NCc1ccccn1 259391669 573252439 /nfs/dbraw/zinc/25/24/39/573252439.db2.gz WYERVBDUXRYETG-DTWKUNHWSA-N -1 3 192.218 0.644 10 0 ACAEHM Cc1c[nH]c([C@H](N)CCC(=O)[O-])n1 82875790 573252533 /nfs/dbraw/zinc/25/25/33/573252533.db2.gz MDRHDYAPFGIKLA-ZCFIWIBFSA-N -1 3 183.211 0.583 10 0 ACAEHM O=C1COCCC1=C([O-])C(F)(F)F 116137194 573252650 /nfs/dbraw/zinc/25/26/50/573252650.db2.gz LYPQKZNYVMXBLP-SCSAIBSYSA-N -1 3 196.124 0.723 10 0 ACAEHM NCC(=O)Nc1ccc([O-])c(F)c1 82878479 573252675 /nfs/dbraw/zinc/25/26/75/573252675.db2.gz AJRUIRIQFOJTBG-UHFFFAOYSA-N -1 3 184.170 0.429 10 0 ACAEHM O=C([O-])[C@@H]1C[C@@H]1NCc1ccccn1 259391666 573252961 /nfs/dbraw/zinc/25/29/61/573252961.db2.gz WYERVBDUXRYETG-BDAKNGLRSA-N -1 3 192.218 0.644 10 0 ACAEHM CCCc1nnsc1C(=O)[N-]C#N 86077345 573253456 /nfs/dbraw/zinc/25/34/56/573253456.db2.gz PBNUQWNNUFEQAS-UHFFFAOYSA-N -1 3 196.235 0.701 10 0 ACAEHM CCc1cc(C(N)=S)c([O-])cn1 238317670 573253469 /nfs/dbraw/zinc/25/34/69/573253469.db2.gz HXIHDVOLMNQMJV-UHFFFAOYSA-N -1 3 182.248 0.984 10 0 ACAEHM N#C[N-]C(=O)c1ccncc1F 86077293 573253498 /nfs/dbraw/zinc/25/34/98/573253498.db2.gz KKWKCARKZIVCBT-UHFFFAOYSA-N -1 3 165.127 0.432 10 0 ACAEHM N#C[N-]C(=O)c1ccc[nH]1 86077458 573254104 /nfs/dbraw/zinc/25/41/04/573254104.db2.gz PAQPXNRLGZDRRQ-UHFFFAOYSA-N -1 3 135.126 0.226 10 0 ACAEHM N#CNC(=O)c1cccc([O-])c1 86077153 573254498 /nfs/dbraw/zinc/25/44/98/573254498.db2.gz OQUFXLRYYCCKOJ-UHFFFAOYSA-N -1 3 162.148 0.603 10 0 ACAEHM Cc1ccc(C(=O)NC#N)cc1[O-] 86077285 573254580 /nfs/dbraw/zinc/25/45/80/573254580.db2.gz YPJNQORVZFOEKT-UHFFFAOYSA-N -1 3 176.175 0.912 10 0 ACAEHM CN(C)c1ccc(C(=O)[N-]C#N)cc1 86077707 573255329 /nfs/dbraw/zinc/25/53/29/573255329.db2.gz SFWWHMUCFZZJRF-UHFFFAOYSA-N -1 3 189.218 0.963 10 0 ACAEHM COc1ncccc1C(=O)[N-]C#N 86076924 573255027 /nfs/dbraw/zinc/25/50/27/573255027.db2.gz DPUXLIHVTUKFGQ-UHFFFAOYSA-N -1 3 177.163 0.301 10 0 ACAEHM Cn1cccc1C(=O)[N-]C#N 86077073 573255058 /nfs/dbraw/zinc/25/50/58/573255058.db2.gz FACFBAUYNXTWPB-UHFFFAOYSA-N -1 3 149.153 0.236 10 0 ACAEHM N#C[N-]C(=O)c1ccncc1Cl 86077049 573256099 /nfs/dbraw/zinc/25/60/99/573256099.db2.gz GTQZLUZLXNCEAW-UHFFFAOYSA-N -1 3 181.582 0.946 10 0 ACAEHM CNc1nc2c(c(=O)[n-]1)CSC2 116320216 573256736 /nfs/dbraw/zinc/25/67/36/573256736.db2.gz HPGGILYHASDBLJ-UHFFFAOYSA-N -1 3 183.236 0.558 10 0 ACAEHM NCC(=O)c1cc([O-])c(F)cc1O 257981791 573257511 /nfs/dbraw/zinc/25/75/11/573257511.db2.gz DVXWHOYRNALNEX-UHFFFAOYSA-N -1 3 185.154 0.378 10 0 ACAEHM CC(=O)Nc1ncc([O-])cn1 142341396 573260362 /nfs/dbraw/zinc/26/03/62/573260362.db2.gz XCKCIWKNZGXEJH-UHFFFAOYSA-N -1 3 153.141 0.141 10 0 ACAEHM O=c1o[n-]c2c1CCC2 107217154 573260870 /nfs/dbraw/zinc/26/08/70/573260870.db2.gz MKMXWZIAUBEEPN-UHFFFAOYSA-N -1 3 125.127 0.457 10 0 ACAEHM Cc1cc(=O)n2nc(N(C)C)[n-]c2n1 642884516 573261695 /nfs/dbraw/zinc/26/16/95/573261695.db2.gz KNVCGHJQGPWLMI-UHFFFAOYSA-N -1 3 193.210 0.204 10 0 ACAEHM CN(C)Nc1cncc(C(=O)[O-])n1 116319177 573262123 /nfs/dbraw/zinc/26/21/23/573262123.db2.gz BVOXBUJOEWVZPN-UHFFFAOYSA-N -1 3 182.183 0.063 10 0 ACAEHM CCOCOc1nc[n-]c(=O)c1CC 35882088 573263349 /nfs/dbraw/zinc/26/33/49/573263349.db2.gz YJLNKOLIGSSHES-UHFFFAOYSA-N -1 3 198.222 0.705 10 0 ACAEHM CC(=O)[C@@H](C)SC[C@@H](N)C(=O)[O-] 238422924 573263639 /nfs/dbraw/zinc/26/36/39/573263639.db2.gz UJIFLLUOSINBHS-PHDIDXHHSA-N -1 3 191.252 0.109 10 0 ACAEHM CN1CCC(C2(C(=O)[O-])COC2)CC1 259400829 573263833 /nfs/dbraw/zinc/26/38/33/573263833.db2.gz XJAJLDBVKQRWNI-UHFFFAOYSA-N -1 3 199.250 0.429 10 0 ACAEHM CC(C)[C@H](C)CC(=O)[N-]OCCO 308340788 573264656 /nfs/dbraw/zinc/26/46/56/573264656.db2.gz QTEYNZKYFZBCRV-MRVPVSSYSA-N -1 3 189.255 0.709 10 0 ACAEHM COC(=O)c1cc(NC(C)=O)n[n-]1 142355819 573265065 /nfs/dbraw/zinc/26/50/65/573265065.db2.gz YOBQQSNOZUVLJW-UHFFFAOYSA-N -1 3 183.167 0.155 10 0 ACAEHM COC(=O)c1cc(NC(C)=O)[n-]n1 142355819 573265072 /nfs/dbraw/zinc/26/50/72/573265072.db2.gz YOBQQSNOZUVLJW-UHFFFAOYSA-N -1 3 183.167 0.155 10 0 ACAEHM CC(C)[C@@H](C)CC(=O)[N-]OCCO 308340789 573265226 /nfs/dbraw/zinc/26/52/26/573265226.db2.gz QTEYNZKYFZBCRV-QMMMGPOBSA-N -1 3 189.255 0.709 10 0 ACAEHM CCc1n[nH]c(C(N)=S)c1[O-] 238327088 573265846 /nfs/dbraw/zinc/26/58/46/573265846.db2.gz AMFCEYNZMLJJTN-UHFFFAOYSA-N -1 3 171.225 0.312 10 0 ACAEHM COC(=O)c1nnc2cnc(C)[n-]c1-2 259400464 573265881 /nfs/dbraw/zinc/26/58/81/573265881.db2.gz JTBBHYFAVAZYJQ-UHFFFAOYSA-N -1 3 192.178 0.448 10 0 ACAEHM COC(=O)c1nnc2c[n-]c(C)nc1-2 259400464 573265884 /nfs/dbraw/zinc/26/58/84/573265884.db2.gz JTBBHYFAVAZYJQ-UHFFFAOYSA-N -1 3 192.178 0.448 10 0 ACAEHM COC(=O)c1[n-]nc2cnc(C)nc12 259400464 573265891 /nfs/dbraw/zinc/26/58/91/573265891.db2.gz JTBBHYFAVAZYJQ-UHFFFAOYSA-N -1 3 192.178 0.448 10 0 ACAEHM COC(=O)c1n[n-]c2cnc(C)nc12 259400464 573265896 /nfs/dbraw/zinc/26/58/96/573265896.db2.gz JTBBHYFAVAZYJQ-UHFFFAOYSA-N -1 3 192.178 0.448 10 0 ACAEHM CNc1ncc2c[n-]c(=O)nc2n1 238328101 573268029 /nfs/dbraw/zinc/26/80/29/573268029.db2.gz KAENMVLZMYLOHW-UHFFFAOYSA-N -1 3 177.167 0.167 10 0 ACAEHM CCn1[n-]c(=O)c2cc(N)ccc21 142377092 573268388 /nfs/dbraw/zinc/26/83/88/573268388.db2.gz QIFMXUCNDMQVLK-UHFFFAOYSA-N -1 3 177.207 0.932 10 0 ACAEHM NC[C@@]1(F)CC[C@@H](C(=O)[O-])C1 258617311 573268787 /nfs/dbraw/zinc/26/87/87/573268787.db2.gz WJYKYHGCJYGWDL-IYSWYEEDSA-N -1 3 161.176 0.538 10 0 ACAEHM [O-]c1c(CCO)ccc(O)c1F 257988778 573269463 /nfs/dbraw/zinc/26/94/63/573269463.db2.gz KMMBKWRMDHEALG-UHFFFAOYSA-N -1 3 172.155 0.772 10 0 ACAEHM C[C@]1(N2CC(=O)[N-]C2=O)CCCOC1 235750796 573269986 /nfs/dbraw/zinc/26/99/86/573269986.db2.gz VTLUVCKHWTXLLD-VIFPVBQESA-N -1 3 198.222 0.107 10 0 ACAEHM NC[C@]1(F)CC[C@H](C(=O)[O-])C1 258617308 573270036 /nfs/dbraw/zinc/27/00/36/573270036.db2.gz WJYKYHGCJYGWDL-FSPLSTOPSA-N -1 3 161.176 0.538 10 0 ACAEHM O=C1CN(CC(F)(F)F)C(=O)[N-]1 86137132 573270630 /nfs/dbraw/zinc/27/06/30/573270630.db2.gz GRNKNSZRBFNORR-UHFFFAOYSA-N -1 3 182.101 0.101 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](O)c1cccc(F)c1 74236490 573270572 /nfs/dbraw/zinc/27/05/72/573270572.db2.gz MOTTWIORYVJUGV-YUMQZZPRSA-N -1 3 199.181 0.271 10 0 ACAEHM O=c1[nH][n-]c(O)c1[C@H]1CCCCN1 105704776 573270608 /nfs/dbraw/zinc/27/06/08/573270608.db2.gz BMLMKAKJVQXFPX-RXMQYKEDSA-N -1 3 183.211 0.636 10 0 ACAEHM CC(C)(C)NCc1n[nH]c(=O)[n-]1 86137681 573272615 /nfs/dbraw/zinc/27/26/15/573272615.db2.gz YSBDMFUZPGTQSJ-UHFFFAOYSA-N -1 3 170.216 0.398 10 0 ACAEHM CC(C)NCc1cnc(C(=O)[O-])o1 258271059 573272495 /nfs/dbraw/zinc/27/24/95/573272495.db2.gz SOSVBJIOPUQAFF-UHFFFAOYSA-N -1 3 184.195 0.871 10 0 ACAEHM Cn1ccc(C[N-]C(=O)C(F)F)n1 236076722 573275721 /nfs/dbraw/zinc/27/57/21/573275721.db2.gz UIUFMHOVGAFTEL-UHFFFAOYSA-N -1 3 189.165 0.301 10 0 ACAEHM CN(C)CCn1[n-]c2c(c1=O)CCC2 116397300 573277055 /nfs/dbraw/zinc/27/70/55/573277055.db2.gz KDPBVWSOXLIFEQ-UHFFFAOYSA-N -1 3 195.266 0.639 10 0 ACAEHM Cc1[n-]n(CCN(C)C)c(=O)c1C 116397311 573278115 /nfs/dbraw/zinc/27/81/15/573278115.db2.gz AEYWFPMNTGVFSB-UHFFFAOYSA-N -1 3 183.255 0.767 10 0 ACAEHM Cc1nn(C)cc1[C@@H](C(=O)[O-])N(C)C 74239970 573278284 /nfs/dbraw/zinc/27/82/84/573278284.db2.gz OEBDSUPTLLSWLH-QMMMGPOBSA-N -1 3 197.238 0.416 10 0 ACAEHM Cc1nn(C)cc1[C@H](C(=O)[O-])N(C)C 74239972 573278746 /nfs/dbraw/zinc/27/87/46/573278746.db2.gz OEBDSUPTLLSWLH-MRVPVSSYSA-N -1 3 197.238 0.416 10 0 ACAEHM O=C([O-])c1n[nH]cc1CNC1CC1 257991773 573279733 /nfs/dbraw/zinc/27/97/33/573279733.db2.gz XXIOBKNAOWYXKA-UHFFFAOYSA-N -1 3 181.195 0.360 10 0 ACAEHM CN1CCc2c(n[nH]c2CC(=O)[O-])C1 74244702 573280297 /nfs/dbraw/zinc/28/02/97/573280297.db2.gz IDSHRLKNQUFVIB-UHFFFAOYSA-N -1 3 195.222 0.025 10 0 ACAEHM CN1CCc2c(CC(=O)[O-])n[nH]c2C1 74244702 573280311 /nfs/dbraw/zinc/28/03/11/573280311.db2.gz IDSHRLKNQUFVIB-UHFFFAOYSA-N -1 3 195.222 0.025 10 0 ACAEHM COc1cc(C(=O)NCO)ccc1[O-] 238332562 573280427 /nfs/dbraw/zinc/28/04/27/573280427.db2.gz UQJJDPQEBVEFKL-UHFFFAOYSA-N -1 3 197.190 0.080 10 0 ACAEHM Cc1ncoc1[C@@H]1CC[C@@H](C(=O)[O-])N1 74242759 573280511 /nfs/dbraw/zinc/28/05/11/573280511.db2.gz MBWAGQJECZVBPG-BQBZGAKWSA-N -1 3 196.206 0.861 10 0 ACAEHM Cc1ncoc1[C@H]1CC[C@H](C(=O)[O-])N1 74242757 573280617 /nfs/dbraw/zinc/28/06/17/573280617.db2.gz MBWAGQJECZVBPG-RNFRBKRXSA-N -1 3 196.206 0.861 10 0 ACAEHM Cn1ncc2c1CCN[C@H]2CC(=O)[O-] 74244858 573280746 /nfs/dbraw/zinc/28/07/46/573280746.db2.gz MFKYTRBLMHUHED-ZETCQYMHSA-N -1 3 195.222 0.082 10 0 ACAEHM Cc1cccc([C@H](O)[C@H](N)C(=O)[O-])c1 74245102 573281422 /nfs/dbraw/zinc/28/14/22/573281422.db2.gz UDVGBKZBCONBER-IUCAKERBSA-N -1 3 195.218 0.440 10 0 ACAEHM CN1CCc2n[nH]c(CC(=O)[O-])c2C1 74244705 573281448 /nfs/dbraw/zinc/28/14/48/573281448.db2.gz KJRMXDDOXNYKFM-UHFFFAOYSA-N -1 3 195.222 0.025 10 0 ACAEHM CC(C)(N)c1ccnc(CC(=O)[O-])n1 74244787 573283533 /nfs/dbraw/zinc/28/35/33/573283533.db2.gz NMWIAKGARHEZBA-UHFFFAOYSA-N -1 3 195.222 0.298 10 0 ACAEHM Cn1cnc2c1[C@@H](CC(=O)[O-])NCC2 74244868 573282769 /nfs/dbraw/zinc/28/27/69/573282769.db2.gz NMNHFZXZWJXJMX-SSDOTTSWSA-N -1 3 195.222 0.082 10 0 ACAEHM COC(=O)c1c(O)cc([O-])cc1OC 238332817 573283393 /nfs/dbraw/zinc/28/33/93/573283393.db2.gz YQDVQBQFBBXCLL-UHFFFAOYSA-N -1 3 198.174 0.893 10 0 ACAEHM Cn1nccc1C[N-]C(=O)C(F)F 236082204 573284091 /nfs/dbraw/zinc/28/40/91/573284091.db2.gz YGTCNGLKDAMDRZ-UHFFFAOYSA-N -1 3 189.165 0.301 10 0 ACAEHM Cc1nc(N)[nH]c1C1(CC(=O)[O-])CC1 74244802 573284260 /nfs/dbraw/zinc/28/42/60/573284260.db2.gz ISOONMOIZPAGTP-UHFFFAOYSA-N -1 3 195.222 0.807 10 0 ACAEHM C[C@@H](NC[C@@H](O)C(=O)[O-])c1ccco1 308534885 573287512 /nfs/dbraw/zinc/28/75/12/573287512.db2.gz RNKAIBYANNNLOD-RNFRBKRXSA-N -1 3 199.206 0.376 10 0 ACAEHM Cn1cnc2c1[C@H](CC(=O)[O-])NCC2 74244866 573284898 /nfs/dbraw/zinc/28/48/98/573284898.db2.gz NMNHFZXZWJXJMX-ZETCQYMHSA-N -1 3 195.222 0.082 10 0 ACAEHM CO[C@@H]1CCC[C@H]2C(=O)[N-]C(=O)N21 238324576 573285702 /nfs/dbraw/zinc/28/57/02/573285702.db2.gz SNNXVSHLMOFXGK-NTSWFWBYSA-N -1 3 184.195 0.063 10 0 ACAEHM COC(=O)c1cncc([O-])c1C 238334224 573285804 /nfs/dbraw/zinc/28/58/04/573285804.db2.gz GTZZZIAEURKGMG-UHFFFAOYSA-N -1 3 167.164 0.882 10 0 ACAEHM N[C@@H](Cn1ccc2ccoc21)C(=O)[O-] 74247212 573287252 /nfs/dbraw/zinc/28/72/52/573287252.db2.gz XFHBJZSDMJKVSN-ZETCQYMHSA-N -1 3 194.190 0.646 10 0 ACAEHM Cc1cc([C@@H](N)C(=O)[O-])c(F)cc1O 258277715 573286611 /nfs/dbraw/zinc/28/66/11/573286611.db2.gz ZUJZOWRIRPJXJH-MRVPVSSYSA-N -1 3 199.181 0.924 10 0 ACAEHM [O-]c1cncc([C@H]2CNCCO2)c1 116453410 573287272 /nfs/dbraw/zinc/28/72/72/573287272.db2.gz ZBVNPBAQLSLMOB-SECBINFHSA-N -1 3 180.207 0.448 10 0 ACAEHM CCC1([C@H](O)[C@H](N)C(=O)[O-])CCC1 686127837 573286688 /nfs/dbraw/zinc/28/66/88/573286688.db2.gz XVELRFPMQNTTMD-NKWVEPMBSA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@@H](NC[C@H](O)C(=O)[O-])c1ccco1 308534887 573287163 /nfs/dbraw/zinc/28/71/63/573287163.db2.gz RNKAIBYANNNLOD-RQJHMYQMSA-N -1 3 199.206 0.376 10 0 ACAEHM CCc1nc(C(=O)[O-])c(CN)s1 258278167 573287731 /nfs/dbraw/zinc/28/77/31/573287731.db2.gz RICBIYVPHKVNDZ-UHFFFAOYSA-N -1 3 186.236 0.862 10 0 ACAEHM C[C@H](NC[C@H](O)C(=O)[O-])c1ccco1 308534881 573287897 /nfs/dbraw/zinc/28/78/97/573287897.db2.gz RNKAIBYANNNLOD-BQBZGAKWSA-N -1 3 199.206 0.376 10 0 ACAEHM CCC1([C@@H](O)[C@H](N)C(=O)[O-])CCC1 686127832 573288601 /nfs/dbraw/zinc/28/86/01/573288601.db2.gz XVELRFPMQNTTMD-BQBZGAKWSA-N -1 3 187.239 0.340 10 0 ACAEHM CCC1([C@H](O)[C@@H](N)C(=O)[O-])CCC1 686127839 573288820 /nfs/dbraw/zinc/28/88/20/573288820.db2.gz XVELRFPMQNTTMD-RNFRBKRXSA-N -1 3 187.239 0.340 10 0 ACAEHM Cc1cc([C@H](N)C(=O)[O-])c(F)cc1O 258277717 573289010 /nfs/dbraw/zinc/28/90/10/573289010.db2.gz ZUJZOWRIRPJXJH-QMMMGPOBSA-N -1 3 199.181 0.924 10 0 ACAEHM CN(C)Cc1cnn2cc([O-])cnc12 238333570 573289182 /nfs/dbraw/zinc/28/91/82/573289182.db2.gz QFTOGGNULLOGHN-UHFFFAOYSA-N -1 3 192.222 0.497 10 0 ACAEHM O=C([O-])c1nc[nH]c1CNC1CC1 257996596 573292337 /nfs/dbraw/zinc/29/23/37/573292337.db2.gz YPIKPEGJVYTAJS-UHFFFAOYSA-N -1 3 181.195 0.360 10 0 ACAEHM COC[C@@H](C)c1nccc(=O)[n-]1 123987047 573292405 /nfs/dbraw/zinc/29/24/05/573292405.db2.gz QBZBMNDBTVZTGK-ZCFIWIBFSA-N -1 3 168.196 0.520 10 0 ACAEHM COCC(C)(C)c1cc(=O)[n-]c(N)n1 238325185 573292517 /nfs/dbraw/zinc/29/25/17/573292517.db2.gz BIWHMTZNZKDZEW-UHFFFAOYSA-N -1 3 197.238 0.688 10 0 ACAEHM COCc1ccc(C(=O)[N-]C=O)cc1 238325324 573292839 /nfs/dbraw/zinc/29/28/39/573292839.db2.gz FKFYGWZQEGFLOB-UHFFFAOYSA-N -1 3 193.202 0.719 10 0 ACAEHM COC(=O)Nc1nc2c[n-]cnc-2n1 238325310 573293278 /nfs/dbraw/zinc/29/32/78/573293278.db2.gz PRYRKUAQHPIBQC-UHFFFAOYSA-N -1 3 193.166 0.531 10 0 ACAEHM COC(=O)Nc1nc2ncncc2[n-]1 238325310 573293285 /nfs/dbraw/zinc/29/32/85/573293285.db2.gz PRYRKUAQHPIBQC-UHFFFAOYSA-N -1 3 193.166 0.531 10 0 ACAEHM Cn1cc(Oc2cc(=O)[n-]cn2)cn1 236115872 573295369 /nfs/dbraw/zinc/29/53/69/573295369.db2.gz HBMHHRGLIPJEHP-UHFFFAOYSA-N -1 3 192.178 0.296 10 0 ACAEHM Cc1ccc([C@H](O)[C@@H](N)C(=O)[O-])o1 74281945 573302061 /nfs/dbraw/zinc/30/20/61/573302061.db2.gz ZNWFUFWBOIACLD-RQJHMYQMSA-N -1 3 185.179 0.033 10 0 ACAEHM CNC(=O)c1c([O-])cccc1NC 238336582 573299644 /nfs/dbraw/zinc/29/96/44/573299644.db2.gz FKSPYOLGLBESTF-UHFFFAOYSA-N -1 3 180.207 0.794 10 0 ACAEHM Cc1ccc([C@@H](O)[C@H](N)C(=O)[O-])o1 74281944 573300190 /nfs/dbraw/zinc/30/01/90/573300190.db2.gz ZNWFUFWBOIACLD-NKWVEPMBSA-N -1 3 185.179 0.033 10 0 ACAEHM CNC(=O)c1c(C)occ([O-])c1=O 238335915 573300756 /nfs/dbraw/zinc/30/07/56/573300756.db2.gz TVVCIZLGTKRISQ-UHFFFAOYSA-N -1 3 183.163 0.013 10 0 ACAEHM Cc1ccc([C@H](O)[C@H](N)C(=O)[O-])o1 74281942 573301064 /nfs/dbraw/zinc/30/10/64/573301064.db2.gz ZNWFUFWBOIACLD-BQBZGAKWSA-N -1 3 185.179 0.033 10 0 ACAEHM N[C@@H](CO)c1cc([O-])c(F)cc1F 258001465 573302136 /nfs/dbraw/zinc/30/21/36/573302136.db2.gz GPNALXRIHASSEU-ZETCQYMHSA-N -1 3 189.161 0.663 10 0 ACAEHM CC(=O)NC1=C([O-])CC(C)(C)CC1=O 106604234 573306943 /nfs/dbraw/zinc/30/69/43/573306943.db2.gz TVWCACBZLDINLV-UHFFFAOYSA-N -1 3 197.234 0.449 10 0 ACAEHM COc1ccc([O-])c(=O)[nH]1 258625662 573304234 /nfs/dbraw/zinc/30/42/34/573304234.db2.gz XCVLVFCEMBRYCE-UHFFFAOYSA-N -1 3 141.126 0.501 10 0 ACAEHM COC(=O)c1nc2c([n-]1)OCC2 259606396 573305375 /nfs/dbraw/zinc/30/53/75/573305375.db2.gz DKUOHYGOIMENNN-UHFFFAOYSA-N -1 3 168.152 0.131 10 0 ACAEHM COC(=O)c1nc2c([n-]1)CCO2 259606396 573305383 /nfs/dbraw/zinc/30/53/83/573305383.db2.gz DKUOHYGOIMENNN-UHFFFAOYSA-N -1 3 168.152 0.131 10 0 ACAEHM O=c1[n-]ccnc1OCC(F)(F)F 236145769 573305686 /nfs/dbraw/zinc/30/56/86/573305686.db2.gz JZEMDAJSIJUTIO-UHFFFAOYSA-N -1 3 194.112 0.711 10 0 ACAEHM CCc1nc([C@@H](C)N)[n-]c(=O)c1C 74302054 573306814 /nfs/dbraw/zinc/30/68/14/573306814.db2.gz WNGCWPSIXIMCNY-ZCFIWIBFSA-N -1 3 181.239 0.660 10 0 ACAEHM C[C@H]1Oc2occ([O-])c2C(=O)[C@H]1N 74299912 573306540 /nfs/dbraw/zinc/30/65/40/573306540.db2.gz LSWKMIVLTXERKG-CVYQJGLWSA-N -1 3 183.163 0.276 10 0 ACAEHM O=C([O-])CCc1n[nH]c2c1CNC2 74302572 573306644 /nfs/dbraw/zinc/30/66/44/573306644.db2.gz VJLSHQZCLSDHJQ-UHFFFAOYSA-N -1 3 181.195 0.030 10 0 ACAEHM O=C1C[C@H](C2CCCC2)O[N-]1 258625731 573306926 /nfs/dbraw/zinc/30/69/26/573306926.db2.gz XDPVCKDAQSABJR-SSDOTTSWSA-N -1 3 155.197 0.997 10 0 ACAEHM O=C1C[C@@H](C2CCCC2)O[N-]1 258625739 573307974 /nfs/dbraw/zinc/30/79/74/573307974.db2.gz XDPVCKDAQSABJR-ZETCQYMHSA-N -1 3 155.197 0.997 10 0 ACAEHM NC(=O)[N-]C(=O)Oc1cccc(O)c1 224875155 573307251 /nfs/dbraw/zinc/30/72/51/573307251.db2.gz SAUFIKANYZISCD-UHFFFAOYSA-N -1 3 196.162 0.559 10 0 ACAEHM Cc1c(N)[n-]n(C)c1=O 106621771 573307261 /nfs/dbraw/zinc/30/72/61/573307261.db2.gz ZYJVYOMGIFUGGJ-UHFFFAOYSA-N -1 3 127.147 0.016 10 0 ACAEHM CC(C)NCc1n[n-]c(=S)o1 259076425 573307292 /nfs/dbraw/zinc/30/72/92/573307292.db2.gz CHLNYATWTYYXBD-UHFFFAOYSA-N -1 3 173.241 0.856 10 0 ACAEHM O=C([O-])Cc1scc2c1CNC2 74299434 573307478 /nfs/dbraw/zinc/30/74/78/573307478.db2.gz UXQNXTQZNHVOGU-UHFFFAOYSA-N -1 3 183.232 0.978 10 0 ACAEHM Cc1nc2c(n1CC(=O)[O-])NCCC2 106488925 573307709 /nfs/dbraw/zinc/30/77/09/573307709.db2.gz KMKDQNQWJLURHB-UHFFFAOYSA-N -1 3 195.222 0.634 10 0 ACAEHM Cc1c(C2CC2)nc(CN)[n-]c1=O 74305096 573310763 /nfs/dbraw/zinc/31/07/63/573310763.db2.gz NIBAOGQYOFLBMJ-UHFFFAOYSA-N -1 3 179.223 0.414 10 0 ACAEHM NCc1ncc(Cl)cc1C(=O)[O-] 258000870 573310928 /nfs/dbraw/zinc/31/09/28/573310928.db2.gz LUPCOUPKYLKPJY-UHFFFAOYSA-N -1 3 186.598 0.892 10 0 ACAEHM CC(C)n1nc(C(=O)[O-])cc1CN 258001050 573311181 /nfs/dbraw/zinc/31/11/81/573311181.db2.gz ZBIDFHOKZJJSKA-UHFFFAOYSA-N -1 3 183.211 0.621 10 0 ACAEHM Cc1oncc1-c1o[n-]c(=O)c1N 74302848 573311428 /nfs/dbraw/zinc/31/14/28/573311428.db2.gz LXAAIHCNXUSPFB-UHFFFAOYSA-N -1 3 181.151 0.926 10 0 ACAEHM O=C([O-])Cc1ccc2n1CCNC2 74303826 573311466 /nfs/dbraw/zinc/31/14/66/573311466.db2.gz GLJGQVSEYFPKPG-UHFFFAOYSA-N -1 3 180.207 0.218 10 0 ACAEHM O=c1cc(OCC(F)F)nc[n-]1 236149253 573312588 /nfs/dbraw/zinc/31/25/88/573312588.db2.gz DQIBKGAZWCYWSD-UHFFFAOYSA-N -1 3 176.122 0.414 10 0 ACAEHM N[C@H](CC(=O)C1CCC1)C(=O)[O-] 258627655 573315458 /nfs/dbraw/zinc/31/54/58/573315458.db2.gz XKCPKAKAHORSEW-ZCFIWIBFSA-N -1 3 171.196 0.158 10 0 ACAEHM N[C@@H](CC(=O)C1CCC1)C(=O)[O-] 258627652 573315517 /nfs/dbraw/zinc/31/55/17/573315517.db2.gz XKCPKAKAHORSEW-LURJTMIESA-N -1 3 171.196 0.158 10 0 ACAEHM CNc1nc(N)ccc1C(=O)[O-] 238351575 573318912 /nfs/dbraw/zinc/31/89/12/573318912.db2.gz PHMJZDVAYPDDRS-UHFFFAOYSA-N -1 3 167.168 0.404 10 0 ACAEHM COc1nc(=O)[n-]c(C)c1C 238351826 573316263 /nfs/dbraw/zinc/31/62/63/573316263.db2.gz CZOREWLSNVXOOB-UHFFFAOYSA-N -1 3 154.169 0.395 10 0 ACAEHM CC(C)[C@@](N)(C(=O)[O-])c1cccn1C 106873226 573317222 /nfs/dbraw/zinc/31/72/22/573317222.db2.gz GZDYBBQLRCBWST-JTQLQIEISA-N -1 3 196.250 0.920 10 0 ACAEHM COCc1sc(CN)nc1[O-] 106857388 573318278 /nfs/dbraw/zinc/31/82/78/573318278.db2.gz VXZJCENGPZNOLG-UHFFFAOYSA-N -1 3 174.225 0.454 10 0 ACAEHM O=c1[n-]cncc1-c1ccncc1F 236158608 573318390 /nfs/dbraw/zinc/31/83/90/573318390.db2.gz UJBCFIHESSBWHT-UHFFFAOYSA-N -1 3 191.165 0.971 10 0 ACAEHM C[C@]1(C(=O)[O-])COC[C@H]1N1CC=CC1 117101678 573318603 /nfs/dbraw/zinc/31/86/03/573318603.db2.gz WEOLYAQLHLPPNI-SCZZXKLOSA-N -1 3 197.234 0.348 10 0 ACAEHM C[C@]1(C(=O)[O-])COC[C@@H]1N1CC=CC1 117101673 573318849 /nfs/dbraw/zinc/31/88/49/573318849.db2.gz WEOLYAQLHLPPNI-WPRPVWTQSA-N -1 3 197.234 0.348 10 0 ACAEHM COc1n[n-]c(=O)c2cnccc12 238351377 573318899 /nfs/dbraw/zinc/31/88/99/573318899.db2.gz WTIPMGDAZWYMGX-UHFFFAOYSA-N -1 3 177.163 0.327 10 0 ACAEHM CC(C)[C@](N)(C(=O)[O-])c1cccn1C 106873224 573319144 /nfs/dbraw/zinc/31/91/44/573319144.db2.gz GZDYBBQLRCBWST-SNVBAGLBSA-N -1 3 196.250 0.920 10 0 ACAEHM NCc1nc([O-])c(Cl)s1 106852401 573319834 /nfs/dbraw/zinc/31/98/34/573319834.db2.gz YVXQJVBLOOSBGJ-UHFFFAOYSA-N -1 3 164.617 0.961 10 0 ACAEHM CO[C@H]1CCC[C@@H]2C(=O)[N-]C(=O)N12 238352930 573320514 /nfs/dbraw/zinc/32/05/14/573320514.db2.gz SNNXVSHLMOFXGK-RITPCOANSA-N -1 3 184.195 0.063 10 0 ACAEHM CCOC(=O)CCO[N-]C(C)=O 231379629 573320515 /nfs/dbraw/zinc/32/05/15/573320515.db2.gz LJWPDNJJAPKNBN-UHFFFAOYSA-N -1 3 175.184 0.007 10 0 ACAEHM C[C@@]1(C(=O)[O-])COC[C@@H]1N1CC=CC1 117101677 573320781 /nfs/dbraw/zinc/32/07/81/573320781.db2.gz WEOLYAQLHLPPNI-WCBMZHEXSA-N -1 3 197.234 0.348 10 0 ACAEHM O=c1[n-]ccnc1OCC(F)F 236150468 573320850 /nfs/dbraw/zinc/32/08/50/573320850.db2.gz UZZSRTLYKZSAQW-UHFFFAOYSA-N -1 3 176.122 0.414 10 0 ACAEHM CNC(=O)c1ccc([O-])c(OC)n1 238341582 573321778 /nfs/dbraw/zinc/32/17/78/573321778.db2.gz ABENLUOSUMEDFX-UHFFFAOYSA-N -1 3 182.179 0.155 10 0 ACAEHM N[C@H]1C(=O)Nc2cc([O-])c(Cl)cc21 86232961 573322289 /nfs/dbraw/zinc/32/22/89/573322289.db2.gz CJYVQWDJPXPZPT-SSDOTTSWSA-N -1 3 198.609 0.998 10 0 ACAEHM NOCc1cc2c(cc1[O-])COC2 258002871 573327574 /nfs/dbraw/zinc/32/75/74/573327574.db2.gz MECGKUMLMYKVQW-UHFFFAOYSA-N -1 3 181.191 0.813 10 0 ACAEHM O=C([O-])[C@H]1C[C@H]1NCc1ccco1 259419324 573330880 /nfs/dbraw/zinc/33/08/80/573330880.db2.gz ZIABZBDTIUNHLQ-JGVFFNPUSA-N -1 3 181.191 0.842 10 0 ACAEHM COCCN(C)Cc1ccc([O-])cn1 132704594 573330184 /nfs/dbraw/zinc/33/01/84/573330184.db2.gz KXYXZWPGPDUQTD-UHFFFAOYSA-N -1 3 196.250 0.865 10 0 ACAEHM O=C([O-])[C@@H]1C[C@H]1NCc1ccco1 259419319 573330743 /nfs/dbraw/zinc/33/07/43/573330743.db2.gz ZIABZBDTIUNHLQ-HTQZYQBOSA-N -1 3 181.191 0.842 10 0 ACAEHM O=C([O-])[C@H]1C[C@@H]1NCc1ccco1 259419331 573332325 /nfs/dbraw/zinc/33/23/25/573332325.db2.gz ZIABZBDTIUNHLQ-YUMQZZPRSA-N -1 3 181.191 0.842 10 0 ACAEHM O=c1nc2c(c(Cl)[n-]1)CNCC2 259420468 573332529 /nfs/dbraw/zinc/33/25/29/573332529.db2.gz JMHHZNDDEFHZIW-UHFFFAOYSA-N -1 3 185.614 0.481 10 0 ACAEHM O=C1CCc2cc(O)cc([O-])c2N1 258003542 573332578 /nfs/dbraw/zinc/33/25/78/573332578.db2.gz ZJEIHSMCVPRNHX-UHFFFAOYSA-N -1 3 179.175 0.983 10 0 ACAEHM O=C([O-])[C@@H]1C[C@@H]1NCc1ccco1 259419329 573332766 /nfs/dbraw/zinc/33/27/66/573332766.db2.gz ZIABZBDTIUNHLQ-SFYZADRCSA-N -1 3 181.191 0.842 10 0 ACAEHM Cc1cc(=O)n2[n-]c(=O)cc2[nH]1 106945119 573334968 /nfs/dbraw/zinc/33/49/68/573334968.db2.gz PVFZVKGWJFQRGA-UHFFFAOYSA-N -1 3 165.152 0.449 10 0 ACAEHM COC(=O)C(=O)c1cc([O-])cc(O)c1 238360271 573334989 /nfs/dbraw/zinc/33/49/89/573334989.db2.gz QKNVVIPHPSIAFR-UHFFFAOYSA-N -1 3 196.158 0.454 10 0 ACAEHM CC(=O)Nc1nc2ccc([O-])cn2n1 74377048 573335050 /nfs/dbraw/zinc/33/50/50/573335050.db2.gz QWYBTGVTTDJDOL-UHFFFAOYSA-N -1 3 192.178 0.393 10 0 ACAEHM Cc1[n-]oc(=NN)c1Cl 107077179 573338680 /nfs/dbraw/zinc/33/86/80/573338680.db2.gz GYCRGOVWHDOBGJ-UHFFFAOYSA-N -1 3 147.565 0.922 10 0 ACAEHM COc1ccc(-c2nc([O-])co2)cc1 238355944 573336297 /nfs/dbraw/zinc/33/62/97/573336297.db2.gz MUVVWAXTNSJDTD-UHFFFAOYSA-N -1 3 191.186 0.999 10 0 ACAEHM COc1ccc2c(=O)[nH][n-]c2c1OC 107083782 573339551 /nfs/dbraw/zinc/33/95/51/573339551.db2.gz VFYPBLULBGRRGZ-UHFFFAOYSA-N -1 3 194.190 0.873 10 0 ACAEHM O=C([O-])c1c[nH]nc1CNC1CCC1 258005400 573339689 /nfs/dbraw/zinc/33/96/89/573339689.db2.gz ZMZRDTSRLRFDEA-UHFFFAOYSA-N -1 3 195.222 0.750 10 0 ACAEHM O=C([O-])c1cn[n-]c1C[NH2+]C1CCC1 258005400 573339692 /nfs/dbraw/zinc/33/96/92/573339692.db2.gz ZMZRDTSRLRFDEA-UHFFFAOYSA-N -1 3 195.222 0.750 10 0 ACAEHM COc1[nH]c(=O)[n-]c(=O)c1C 258633288 573339756 /nfs/dbraw/zinc/33/97/56/573339756.db2.gz YAEWWZFDLBTQLP-UHFFFAOYSA-N -1 3 156.141 0.205 10 0 ACAEHM Cc1cc(=O)n(C2CCN(C)CC2)[n-]1 238362734 573340915 /nfs/dbraw/zinc/34/09/15/573340915.db2.gz FUSLBXJFQWFXFZ-UHFFFAOYSA-N -1 3 195.266 0.689 10 0 ACAEHM Cn1ccnc1NC[C@H]1C[C@@H]1C(=O)[O-] 715276421 573341280 /nfs/dbraw/zinc/34/12/80/573341280.db2.gz IPARVPONAZXVQO-RQJHMYQMSA-N -1 3 195.222 0.553 10 0 ACAEHM COc1ccc(C(N)=O)c([O-])c1OC 238357528 573343039 /nfs/dbraw/zinc/34/30/39/573343039.db2.gz XZIALMWYMBFBQD-UHFFFAOYSA-N -1 3 197.190 0.508 10 0 ACAEHM Nc1[nH][n-]c(=O)c1-c1ccccc1F 107098030 573344425 /nfs/dbraw/zinc/34/44/25/573344425.db2.gz AKBXRTZIFWRKCH-SSDOTTSWSA-N -1 3 193.181 0.311 10 0 ACAEHM Nc1[nH][n-]c(=O)c1-c1cccs1 107098094 573345279 /nfs/dbraw/zinc/34/52/79/573345279.db2.gz DRJONLCZEQXLRY-YFKPBYRVSA-N -1 3 181.220 0.234 10 0 ACAEHM O=Cc1[n-]c(=O)nc2c1CCSC2 107322232 573345575 /nfs/dbraw/zinc/34/55/75/573345575.db2.gz NWTKMLVWPRMNMY-UHFFFAOYSA-N -1 3 196.231 0.784 10 0 ACAEHM CC(C)[C@@](N)(CF)C(=O)[O-] 258635200 573346856 /nfs/dbraw/zinc/34/68/56/573346856.db2.gz YFSOBSOAKXYFDT-LURJTMIESA-N -1 3 149.165 0.394 10 0 ACAEHM Cc1cn([C@@H](C)C2CC2)c(=O)c(=O)[n-]1 238366221 573349219 /nfs/dbraw/zinc/34/92/19/573349219.db2.gz GIVSQZZBZXWTPV-ZETCQYMHSA-N -1 3 194.234 0.816 10 0 ACAEHM CC(C)[C@](N)(CF)C(=O)[O-] 258635209 573349355 /nfs/dbraw/zinc/34/93/55/573349355.db2.gz YFSOBSOAKXYFDT-ZCFIWIBFSA-N -1 3 149.165 0.394 10 0 ACAEHM COC(=O)c1cc(F)ncc1[O-] 238365160 573350209 /nfs/dbraw/zinc/35/02/09/573350209.db2.gz KPCKZTLGKBZFCY-UHFFFAOYSA-N -1 3 171.127 0.713 10 0 ACAEHM Cc1cc([C@@H](N)C(=O)[O-])cc(N)c1C 259424875 573351402 /nfs/dbraw/zinc/35/14/02/573351402.db2.gz KOGCWGKPVJYOBN-SECBINFHSA-N -1 3 194.234 0.970 10 0 ACAEHM Cc1cc2ncc([O-])cn2n1 107117023 573351578 /nfs/dbraw/zinc/35/15/78/573351578.db2.gz PBIWMBRHPGMJOE-UHFFFAOYSA-N -1 3 149.153 0.743 10 0 ACAEHM Cc1cc([C@H](N)C(=O)[O-])cc(N)c1C 259424879 573352530 /nfs/dbraw/zinc/35/25/30/573352530.db2.gz KOGCWGKPVJYOBN-VIFPVBQESA-N -1 3 194.234 0.970 10 0 ACAEHM COc1ccc(N)cc1[C@@H](N)C(=O)[O-] 238367581 573352681 /nfs/dbraw/zinc/35/26/81/573352681.db2.gz NSHQDNGGVPFPIN-MRVPVSSYSA-N -1 3 196.206 0.362 10 0 ACAEHM Cc1nc2ccc([O-])cn2n1 107117017 573352826 /nfs/dbraw/zinc/35/28/26/573352826.db2.gz YCIMRUGAZFNWHK-UHFFFAOYSA-N -1 3 149.153 0.743 10 0 ACAEHM Cc1[n-]n2c(=O)ccnc2c1N 107120311 573354230 /nfs/dbraw/zinc/35/42/30/573354230.db2.gz JHKXRHWAIDPBIY-UHFFFAOYSA-N -1 3 164.168 0.326 10 0 ACAEHM O=c1[n-]cnc2c1nc1ccccn12 74536940 573355062 /nfs/dbraw/zinc/35/50/62/573355062.db2.gz BDLNWSJFZTVOEE-UHFFFAOYSA-N -1 3 186.174 0.571 10 0 ACAEHM CCC(=O)[N-]C(=O)OC 117657574 573355165 /nfs/dbraw/zinc/35/51/65/573355165.db2.gz ZKFMCOCCSBYKDU-UHFFFAOYSA-N -1 3 131.131 0.279 10 0 ACAEHM COc1ccc(N)cc1[C@H](N)C(=O)[O-] 238368203 573355315 /nfs/dbraw/zinc/35/53/15/573355315.db2.gz NSHQDNGGVPFPIN-QMMMGPOBSA-N -1 3 196.206 0.362 10 0 ACAEHM O=C([O-])C1=CC2=NCCN2C=C1 107120305 573355501 /nfs/dbraw/zinc/35/55/01/573355501.db2.gz BTOJAJMOOLMRAA-UHFFFAOYSA-N -1 3 164.164 0.239 10 0 ACAEHM C/C=C\c1nnc(C[C@H](N)C(=O)[O-])o1 308361895 573356033 /nfs/dbraw/zinc/35/60/33/573356033.db2.gz HEXHYLFAYWLMFL-KQLGLEPJSA-N -1 3 197.194 0.057 10 0 ACAEHM C[C@H]1CN(C)CCN1C/C=C/C(=O)[O-] 235572906 573358304 /nfs/dbraw/zinc/35/83/04/573358304.db2.gz WCDCPADPCAGSRN-NWALNABHSA-N -1 3 198.266 0.263 10 0 ACAEHM CCn1c(C(=O)[O-])cnc1NC 258298395 573358438 /nfs/dbraw/zinc/35/84/38/573358438.db2.gz VAINILXJMFMMIY-UHFFFAOYSA-N -1 3 169.184 0.643 10 0 ACAEHM C[C@H](C(=O)[O-])[C@@H](C)N1CCOCC1 86305753 573359914 /nfs/dbraw/zinc/35/99/14/573359914.db2.gz WRVDCDCVDWSMIK-JGVFFNPUSA-N -1 3 187.239 0.428 10 0 ACAEHM C[C@@H]([C@@H](C)C(=O)[O-])N1CCOCC1 86305759 573360484 /nfs/dbraw/zinc/36/04/84/573360484.db2.gz WRVDCDCVDWSMIK-SFYZADRCSA-N -1 3 187.239 0.428 10 0 ACAEHM C[C@@H]([C@@H](C)C(=O)[O-])N1CC(C)(O)C1 86310780 573360759 /nfs/dbraw/zinc/36/07/59/573360759.db2.gz SEMOMAUQOQLNTK-RQJHMYQMSA-N -1 3 187.239 0.162 10 0 ACAEHM COC(=O)c1ncc(OC)cc1[O-] 238361430 573362575 /nfs/dbraw/zinc/36/25/75/573362575.db2.gz OFBLQNJENKKJAE-UHFFFAOYSA-N -1 3 183.163 0.582 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@@H](C)N1CCOCC1 86305754 573362764 /nfs/dbraw/zinc/36/27/64/573362764.db2.gz WRVDCDCVDWSMIK-HTQZYQBOSA-N -1 3 187.239 0.428 10 0 ACAEHM CN1CCn2nc(C(=O)[O-])cc2C1 107128014 573365269 /nfs/dbraw/zinc/36/52/69/573365269.db2.gz RBXGVSROZNRCHG-UHFFFAOYSA-N -1 3 181.195 0.027 10 0 ACAEHM CN1CCC[C@](F)(CC(=O)[O-])C1 107125120 573365288 /nfs/dbraw/zinc/36/52/88/573365288.db2.gz LLLPZMGLGCMIHI-QMMMGPOBSA-N -1 3 175.203 0.895 10 0 ACAEHM CN1CCC([C@H](CO)C(=O)[O-])CC1 107132690 573369065 /nfs/dbraw/zinc/36/90/65/573369065.db2.gz GTOUHPBXMJOBGO-QMMMGPOBSA-N -1 3 187.239 0.021 10 0 ACAEHM CONCc1ccc([O-])cc1C=O 258015709 573371837 /nfs/dbraw/zinc/37/18/37/573371837.db2.gz NKYSROPMFIFXRU-UHFFFAOYSA-N -1 3 181.191 0.856 10 0 ACAEHM CN1CCC([C@@H](CF)C(=O)[O-])CC1 107133891 573371853 /nfs/dbraw/zinc/37/18/53/573371853.db2.gz HOGPGJBYZKVNRI-MRVPVSSYSA-N -1 3 189.230 0.999 10 0 ACAEHM CCCn1[n-]cc(C(=O)OCC)c1=O 133071190 573373743 /nfs/dbraw/zinc/37/37/43/573373743.db2.gz HPUUDIGKBRXNET-ZETCQYMHSA-N -1 3 198.222 0.404 10 0 ACAEHM NOCCc1cccc(F)c1[O-] 258014374 573373802 /nfs/dbraw/zinc/37/38/02/573373802.db2.gz NGOAPSMISIIVRX-UHFFFAOYSA-N -1 3 171.171 0.964 10 0 ACAEHM Cc1[n-]n(C(C)C)c(=O)c1CN 117915068 573374593 /nfs/dbraw/zinc/37/45/93/573374593.db2.gz ZCQUCZYJGAJPGQ-SSDOTTSWSA-N -1 3 169.228 0.188 10 0 ACAEHM CC[C@@H](C)n1[n-]c(C)c(CN)c1=O 117915096 573374713 /nfs/dbraw/zinc/37/47/13/573374713.db2.gz TUTGPPGKEUIEAY-HTRCEHHLSA-N -1 3 183.255 0.578 10 0 ACAEHM O=C([O-])[C@H]1C=C[C@H](N2CC=CC2)C1 117899156 573375150 /nfs/dbraw/zinc/37/51/50/573375150.db2.gz WNVSGUAGRAKZGA-IUCAKERBSA-N -1 3 179.219 0.888 10 0 ACAEHM CO[C@@H](C)c1cc(=O)[n-]c(N)n1 238371601 573375429 /nfs/dbraw/zinc/37/54/29/573375429.db2.gz CNIZXFDFYOFTFQ-BYPYZUCNSA-N -1 3 169.184 0.472 10 0 ACAEHM Cc1[n-]n([C@@H](C)C2CC2)c(=O)c1CN 117915122 573375547 /nfs/dbraw/zinc/37/55/47/573375547.db2.gz DKQOZDJCFFKGND-IONNQARKSA-N -1 3 195.266 0.578 10 0 ACAEHM CN[C@@H](CO)c1cccc([O-])c1F 238371555 573375878 /nfs/dbraw/zinc/37/58/78/573375878.db2.gz ZAPPEGNFIUCBHO-ZETCQYMHSA-N -1 3 185.198 0.784 10 0 ACAEHM O=C([O-])[C@@H]1C=C[C@H](N2CC=CC2)C1 117899152 573376236 /nfs/dbraw/zinc/37/62/36/573376236.db2.gz WNVSGUAGRAKZGA-BDAKNGLRSA-N -1 3 179.219 0.888 10 0 ACAEHM COC(=O)c1cc([O-])cc(C(N)=O)c1 238372674 573377843 /nfs/dbraw/zinc/37/78/43/573377843.db2.gz YJVPJMDLSJYEHS-UHFFFAOYSA-N -1 3 195.174 0.278 10 0 ACAEHM Cc1[n-]n([C@H](C)C2CC2)c(=O)c1CN 117915126 573376774 /nfs/dbraw/zinc/37/67/74/573376774.db2.gz DKQOZDJCFFKGND-VXNVDRBHSA-N -1 3 195.266 0.578 10 0 ACAEHM O=C([O-])[C@@H]1C=C[C@@H](N2CC=CC2)C1 117899153 573376836 /nfs/dbraw/zinc/37/68/36/573376836.db2.gz WNVSGUAGRAKZGA-RKDXNWHRSA-N -1 3 179.219 0.888 10 0 ACAEHM CCCn1[n-]c(C)c(CN)c1=O 117915074 573377717 /nfs/dbraw/zinc/37/77/17/573377717.db2.gz LXYMSSWLCREHLI-SSDOTTSWSA-N -1 3 169.228 0.189 10 0 ACAEHM CNCc1cn(C(C)C)c(C(=O)[O-])n1 258329718 573377927 /nfs/dbraw/zinc/37/79/27/573377927.db2.gz XAUNPPWBNICGEG-UHFFFAOYSA-N -1 3 197.238 0.882 10 0 ACAEHM O=c1[n-]c2cocc2c(=O)o1 117896368 573378037 /nfs/dbraw/zinc/37/80/37/573378037.db2.gz XQDJZARSYWCUHC-UHFFFAOYSA-N -1 3 153.093 0.074 10 0 ACAEHM Cc1[n-]n(CC(C)C)c(=O)c1CN 117914991 573378221 /nfs/dbraw/zinc/37/82/21/573378221.db2.gz HYVLOFFTUUUTNL-MRVPVSSYSA-N -1 3 183.255 0.435 10 0 ACAEHM Cc1[n-]n(C2CCCC2)c(=O)c1CN 117915079 573378255 /nfs/dbraw/zinc/37/82/55/573378255.db2.gz DMZBNOKSIHEZBT-SECBINFHSA-N -1 3 195.266 0.722 10 0 ACAEHM COc1cc([O-])c2nc(N)ncc2c1 238373119 573378278 /nfs/dbraw/zinc/37/82/78/573378278.db2.gz ZNGUTXJBLLEWLH-UHFFFAOYSA-N -1 3 191.190 0.926 10 0 ACAEHM COc1ccc(NC=O)c([O-])c1 238373230 573380421 /nfs/dbraw/zinc/38/04/21/573380421.db2.gz DOIPLIXGNIIAFF-UHFFFAOYSA-N -1 3 167.164 0.969 10 0 ACAEHM COCCO[N-]C(=O)C[C@@H]1C[C@H]1C 308378219 573381502 /nfs/dbraw/zinc/38/15/02/573381502.db2.gz TXACEUXRYSJCBD-SFYZADRCSA-N -1 3 187.239 0.727 10 0 ACAEHM COc1ccc(F)c(CON)c1[O-] 258011324 573385222 /nfs/dbraw/zinc/38/52/22/573385222.db2.gz HIOWIOARAUJRPZ-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM N[C@@H]1C(=O)Nc2cc([O-])c(Cl)cc21 117996923 573384817 /nfs/dbraw/zinc/38/48/17/573384817.db2.gz CJYVQWDJPXPZPT-ZETCQYMHSA-N -1 3 198.609 0.998 10 0 ACAEHM O=C([O-])Cc1noc([C@H]2CCCN2)n1 258012344 573386794 /nfs/dbraw/zinc/38/67/94/573386794.db2.gz MWJNSPHTGAWUHD-RXMQYKEDSA-N -1 3 197.194 0.121 10 0 ACAEHM CO[N-]C(=O)[C@@H](C)Cn1cccn1 308373058 573387254 /nfs/dbraw/zinc/38/72/54/573387254.db2.gz QWTAIALQGCUNOE-ZETCQYMHSA-N -1 3 183.211 0.197 10 0 ACAEHM CO[N-]C(=O)[C@H](C)Cn1cccn1 308373057 573387411 /nfs/dbraw/zinc/38/74/11/573387411.db2.gz QWTAIALQGCUNOE-SSDOTTSWSA-N -1 3 183.211 0.197 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](F)C1CCOCC1 257810577 573389661 /nfs/dbraw/zinc/38/96/61/573389661.db2.gz ANJKALPQSQRICH-BQBZGAKWSA-N -1 3 191.202 0.163 10 0 ACAEHM Nc1nc(C(=O)[O-])c2n1CCCC2 259436971 573389728 /nfs/dbraw/zinc/38/97/28/573389728.db2.gz MCJPKYADEJRTCU-UHFFFAOYSA-N -1 3 181.195 0.500 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](F)C1CCOCC1 257810579 573392178 /nfs/dbraw/zinc/39/21/78/573392178.db2.gz ANJKALPQSQRICH-RNFRBKRXSA-N -1 3 191.202 0.163 10 0 ACAEHM N[C@H](CC(=O)[O-])c1ncccc1CO 308379239 573391565 /nfs/dbraw/zinc/39/15/65/573391565.db2.gz KCBARNMPFFEZLC-SSDOTTSWSA-N -1 3 196.206 0.048 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](F)C1CCOCC1 257810578 573391876 /nfs/dbraw/zinc/39/18/76/573391876.db2.gz ANJKALPQSQRICH-NKWVEPMBSA-N -1 3 191.202 0.163 10 0 ACAEHM CO[C@@]1(C)CCC(=O)C=C1[O-] 238378550 573392041 /nfs/dbraw/zinc/39/20/41/573392041.db2.gz PDBYKIONNIYTSR-QMMMGPOBSA-N -1 3 156.181 0.714 10 0 ACAEHM CO[C@@]1(C)CCC([O-])=CC1=O 238378550 573392046 /nfs/dbraw/zinc/39/20/46/573392046.db2.gz PDBYKIONNIYTSR-QMMMGPOBSA-N -1 3 156.181 0.714 10 0 ACAEHM O=C([O-])c1cnoc1CNCC1CC1 308569892 573392070 /nfs/dbraw/zinc/39/20/70/573392070.db2.gz DJGQZKGTAUXVSG-UHFFFAOYSA-N -1 3 196.206 0.872 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](F)C1CCOCC1 257810580 573393243 /nfs/dbraw/zinc/39/32/43/573393243.db2.gz ANJKALPQSQRICH-RQJHMYQMSA-N -1 3 191.202 0.163 10 0 ACAEHM CCCOC[C@H](N)c1nc(=O)o[n-]1 129839678 573393322 /nfs/dbraw/zinc/39/33/22/573393322.db2.gz KFUFNONNUVNIBP-YFKPBYRVSA-N -1 3 187.199 0.202 10 0 ACAEHM CCC[C@H]1COC[C@@H](C(=O)[O-])N1 257810665 573397156 /nfs/dbraw/zinc/39/71/56/573397156.db2.gz AOAFPTOYYUERCH-BQBZGAKWSA-N -1 3 173.212 0.228 10 0 ACAEHM CC(C)n1cc([C@H](N)C(=O)[O-])cn1 107171231 573400432 /nfs/dbraw/zinc/40/04/32/573400432.db2.gz SJDMMRXSIJGLOZ-ZETCQYMHSA-N -1 3 183.211 0.548 10 0 ACAEHM CCn1[n-]c2c(c1=O)CN(C)C2 258643840 573401963 /nfs/dbraw/zinc/40/19/63/573401963.db2.gz YXLCVUAFTVZPKV-UHFFFAOYSA-N -1 3 167.212 0.554 10 0 ACAEHM NCc1onc2c([O-])cccc12 258643751 573402403 /nfs/dbraw/zinc/40/24/03/573402403.db2.gz YWZFMHVKFMNIFC-UHFFFAOYSA-N -1 3 164.164 0.992 10 0 ACAEHM Cn1c(=O)c2c([O-])cccc2n1C 257810503 573402439 /nfs/dbraw/zinc/40/24/39/573402439.db2.gz ANAMPFWCPMPUTC-UHFFFAOYSA-N -1 3 178.191 0.583 10 0 ACAEHM Cn1c2cccc(=O)c-2c([O-])n1C 257810503 573402444 /nfs/dbraw/zinc/40/24/44/573402444.db2.gz ANAMPFWCPMPUTC-UHFFFAOYSA-N -1 3 178.191 0.583 10 0 ACAEHM CC[C@H](N)C(=O)[N-]OC(C)(C)C 133443525 573403266 /nfs/dbraw/zinc/40/32/66/573403266.db2.gz HEOHUBRCSSXBGP-LURJTMIESA-N -1 3 174.244 0.570 10 0 ACAEHM CS(=O)(=O)c1c[n-]c(=O)c(F)c1 238388413 573403731 /nfs/dbraw/zinc/40/37/31/573403731.db2.gz CAZONAJQIVAAGP-UHFFFAOYSA-N -1 3 191.183 0.330 10 0 ACAEHM C[C@H]1NCc2c1[n-]oc2=O 107217822 573407538 /nfs/dbraw/zinc/40/75/38/573407538.db2.gz JNSSRTIOGGGGIB-GSVOUGTGSA-N -1 3 140.142 0.544 10 0 ACAEHM C[C@@H](N)c1c[nH]c(C(=O)[O-])n1 259096942 573407609 /nfs/dbraw/zinc/40/76/09/573407609.db2.gz DOONUTZDXPGNLU-GSVOUGTGSA-N -1 3 155.157 0.128 10 0 ACAEHM Cn1[n-]c(=O)c2c1COC2 107217850 573408335 /nfs/dbraw/zinc/40/83/35/573408335.db2.gz SBPMMYYFIOKUGR-UHFFFAOYSA-N -1 3 140.142 0.156 10 0 ACAEHM CSc1nc2c(=O)[n-]cnc2n1C 238389592 573408439 /nfs/dbraw/zinc/40/84/39/573408439.db2.gz DSLDNVCZBLDXOC-UHFFFAOYSA-N -1 3 196.235 0.379 10 0 ACAEHM C[C@@H]1NCc2c1[n-]oc2=O 107217825 573408455 /nfs/dbraw/zinc/40/84/55/573408455.db2.gz JNSSRTIOGGGGIB-VKHMYHEASA-N -1 3 140.142 0.544 10 0 ACAEHM CO[C@@]1(C)[N-]c2ncncc2NC1=O 238388775 573408834 /nfs/dbraw/zinc/40/88/34/573408834.db2.gz VXHWNZDIGYXOES-MRVPVSSYSA-N -1 3 194.194 0.853 10 0 ACAEHM CNCc1cc(=O)o[n-]1 107217335 573409645 /nfs/dbraw/zinc/40/96/45/573409645.db2.gz PPNSQOURHODCIG-UHFFFAOYSA-N -1 3 128.131 0.100 10 0 ACAEHM CO[N-]C(=O)[C@H]1CCSC1 83116837 573409910 /nfs/dbraw/zinc/40/99/10/573409910.db2.gz FKXJOSBDPMNTMJ-YFKPBYRVSA-N -1 3 161.226 0.417 10 0 ACAEHM C[C@H]1NCc2[n-]oc(=O)c21 107217814 573411572 /nfs/dbraw/zinc/41/15/72/573411572.db2.gz IDRDNPBPVCHAOG-GSVOUGTGSA-N -1 3 140.142 0.544 10 0 ACAEHM COc1ccc(=O)cc([O-])c1O 238382004 573411056 /nfs/dbraw/zinc/41/10/56/573411056.db2.gz SEGKPJFOUPQRJW-UHFFFAOYSA-N -1 3 168.148 0.467 10 0 ACAEHM COc1ccc([O-])cc(=O)c1O 238382004 573411061 /nfs/dbraw/zinc/41/10/61/573411061.db2.gz SEGKPJFOUPQRJW-UHFFFAOYSA-N -1 3 168.148 0.467 10 0 ACAEHM O=c1o[n-]c2c1CCC2 107217172 573411075 /nfs/dbraw/zinc/41/10/75/573411075.db2.gz PUFISUQPDVPMDH-UHFFFAOYSA-N -1 3 125.127 0.869 10 0 ACAEHM C[C@@H]1NCc2[n-]oc(=O)c21 107217817 573411145 /nfs/dbraw/zinc/41/11/45/573411145.db2.gz IDRDNPBPVCHAOG-VKHMYHEASA-N -1 3 140.142 0.544 10 0 ACAEHM CN1Cc2[n-][nH]c(=O)c2C1 107217674 573411510 /nfs/dbraw/zinc/41/15/10/573411510.db2.gz SLUAUUOKBPEONW-UHFFFAOYSA-N -1 3 139.158 0.061 10 0 ACAEHM COC(=O)[C@@](C)(N)c1ccc([O-])cn1 238381375 573411726 /nfs/dbraw/zinc/41/17/26/573411726.db2.gz OELCZDQWAPGBPL-VIFPVBQESA-N -1 3 196.206 0.134 10 0 ACAEHM C[C@H]1c2c([n-][nH]c2=O)CN1C 107219223 573413769 /nfs/dbraw/zinc/41/37/69/573413769.db2.gz LTKRYIFTGYBRPS-BYPYZUCNSA-N -1 3 153.185 0.622 10 0 ACAEHM C[C@@H]1c2[n-][nH]c(=O)c2CN1C 107219228 573413794 /nfs/dbraw/zinc/41/37/94/573413794.db2.gz CVLROMBPOBHBIT-SCSAIBSYSA-N -1 3 153.185 0.622 10 0 ACAEHM C[C@H]1c2[n-]oc(=O)c2CN1C 107219610 573413823 /nfs/dbraw/zinc/41/38/23/573413823.db2.gz YTKXRYQZDAWDJB-BYPYZUCNSA-N -1 3 154.169 0.474 10 0 ACAEHM COc1nc2cnc(OC)[n-]c-2n1 238382158 573413834 /nfs/dbraw/zinc/41/38/34/573413834.db2.gz YDEXKWPKDHJRIJ-UHFFFAOYSA-N -1 3 180.167 0.322 10 0 ACAEHM COc1nc2c[n-]c(OC)nc-2n1 238382158 573413839 /nfs/dbraw/zinc/41/38/39/573413839.db2.gz YDEXKWPKDHJRIJ-UHFFFAOYSA-N -1 3 180.167 0.322 10 0 ACAEHM COc1ncc2[n-]c(OC)nc2n1 238382158 573413840 /nfs/dbraw/zinc/41/38/40/573413840.db2.gz YDEXKWPKDHJRIJ-UHFFFAOYSA-N -1 3 180.167 0.322 10 0 ACAEHM COc1ncc2nc(OC)[n-]c2n1 238382158 573413851 /nfs/dbraw/zinc/41/38/51/573413851.db2.gz YDEXKWPKDHJRIJ-UHFFFAOYSA-N -1 3 180.167 0.322 10 0 ACAEHM CC1(C)NCc2c1[n-][nH]c2=O 107219209 573413929 /nfs/dbraw/zinc/41/39/29/573413929.db2.gz CNYBGFGZSRSJSV-UHFFFAOYSA-N -1 3 153.185 0.041 10 0 ACAEHM C[C@H]1c2c([n-]oc2=O)CN1C 107219602 573413947 /nfs/dbraw/zinc/41/39/47/573413947.db2.gz KOLIGNSPVIPYMY-BYPYZUCNSA-N -1 3 154.169 0.474 10 0 ACAEHM Cc1c(N)nc(C2CCC2)[n-]c1=O 83120163 573414598 /nfs/dbraw/zinc/41/45/98/573414598.db2.gz GZBUGYHPUGADST-UHFFFAOYSA-N -1 3 179.223 0.928 10 0 ACAEHM CC(=O)c1cc(=O)[n-]c(C)n1 107218764 573414266 /nfs/dbraw/zinc/41/42/66/573414266.db2.gz UGBNASQPYNOTOA-UHFFFAOYSA-N -1 3 152.153 0.693 10 0 ACAEHM CC(=O)CCc1cc(=O)[nH][n-]1 107219503 573415201 /nfs/dbraw/zinc/41/52/01/573415201.db2.gz SNHHCTFGXXTVMJ-UHFFFAOYSA-N -1 3 154.169 0.225 10 0 ACAEHM CN(C)CC(C)(C)N/C=C/C(=O)[O-] 308579265 573415250 /nfs/dbraw/zinc/41/52/50/573415250.db2.gz QMKWAPJQYJCHCD-AATRIKPKSA-N -1 3 186.255 0.515 10 0 ACAEHM CS[C@@H](C)C[C@H]1NC(=O)[N-]C1=O 238383917 573415654 /nfs/dbraw/zinc/41/56/54/573415654.db2.gz CACVIJSFPQBUCC-CRCLSJGQSA-N -1 3 188.252 0.336 10 0 ACAEHM C[C@H]1c2[n-][nH]c(=O)c2CN1C 107219230 573415727 /nfs/dbraw/zinc/41/57/27/573415727.db2.gz CVLROMBPOBHBIT-BYPYZUCNSA-N -1 3 153.185 0.622 10 0 ACAEHM CC[C@@H]1NCc2c1[n-]oc2=O 107219584 573417253 /nfs/dbraw/zinc/41/72/53/573417253.db2.gz XELYSLXLQNKXSN-YFKPBYRVSA-N -1 3 154.169 0.935 10 0 ACAEHM Cc1cc([O-])c(F)c(C(=O)CN)c1 258019157 573418211 /nfs/dbraw/zinc/41/82/11/573418211.db2.gz IAXMNWZCGZLRBE-UHFFFAOYSA-N -1 3 183.182 0.981 10 0 ACAEHM CN1Cc2nc[n-]c(=O)c2C1 107218665 573418375 /nfs/dbraw/zinc/41/83/75/573418375.db2.gz GXIHDEAJBZYITQ-UHFFFAOYSA-N -1 3 151.169 0.128 10 0 ACAEHM NC(=[NH2+])Nc1cc(C(=O)[O-])ccc1[O-] 118694316 573420062 /nfs/dbraw/zinc/42/00/62/573420062.db2.gz PNBKRNMUPDQZNO-UHFFFAOYSA-N -1 3 195.178 0.396 10 0 ACAEHM CSc1nc2c(=O)n(C)cnc2[n-]1 238390898 573422625 /nfs/dbraw/zinc/42/26/25/573422625.db2.gz UUCRVXVHQDIJGG-UHFFFAOYSA-N -1 3 196.235 0.379 10 0 ACAEHM [O-]c1cc(O)c(F)c(CO)c1F 258024448 573422999 /nfs/dbraw/zinc/42/29/99/573422999.db2.gz OKCAZPOIJCFMSZ-UHFFFAOYSA-N -1 3 176.118 0.868 10 0 ACAEHM O=c1o[n-]c2c1CN(C1CC1)C2 107221794 573423046 /nfs/dbraw/zinc/42/30/46/573423046.db2.gz RAOYNKWDVZIKLM-UHFFFAOYSA-N -1 3 166.180 0.446 10 0 ACAEHM C[C@@H]1c2c(nc[n-]c2=O)CN1C 107221545 573425837 /nfs/dbraw/zinc/42/58/37/573425837.db2.gz OTYJHMCWFRMMMU-RXMQYKEDSA-N -1 3 165.196 0.689 10 0 ACAEHM CC(=O)[C@H](N)C[C@H](C)C(=O)[O-] 238392133 573428529 /nfs/dbraw/zinc/42/85/29/573428529.db2.gz ISFKSCQTEQQGQV-UJURSFKZSA-N -1 3 159.185 0.014 10 0 ACAEHM CS[C@H](C)C[C@@H]1NC(=O)[N-]C1=O 238392441 573428749 /nfs/dbraw/zinc/42/87/49/573428749.db2.gz CACVIJSFPQBUCC-UHNVWZDZSA-N -1 3 188.252 0.336 10 0 ACAEHM CS[C@H](C)C[C@H]1NC(=O)[N-]C1=O 238392535 573429087 /nfs/dbraw/zinc/42/90/87/573429087.db2.gz CACVIJSFPQBUCC-RFZPGFLSSA-N -1 3 188.252 0.336 10 0 ACAEHM CC(C)N1Cc2[n-]oc(=O)c2C1 107223385 573429366 /nfs/dbraw/zinc/42/93/66/573429366.db2.gz GIPNITRKBVSFAX-UHFFFAOYSA-N -1 3 168.196 0.692 10 0 ACAEHM NOCCc1ccc([O-])c(F)c1 258028827 573429478 /nfs/dbraw/zinc/42/94/78/573429478.db2.gz OYRORROIQRSKKM-UHFFFAOYSA-N -1 3 171.171 0.964 10 0 ACAEHM CC[C@@H]1NCCc2c1[n-]oc2=O 107223369 573432898 /nfs/dbraw/zinc/43/28/98/573432898.db2.gz KZOGSNHTWWIIME-LURJTMIESA-N -1 3 168.196 0.977 10 0 ACAEHM COc1cc([O-])cc(C)c1C(=O)CN 258030274 573431738 /nfs/dbraw/zinc/43/17/38/573431738.db2.gz IYOSECDMGYCJPG-UHFFFAOYSA-N -1 3 195.218 0.851 10 0 ACAEHM C[C@@H](O)c1cc2c[n-]c(=O)nc2o1 238394925 573432685 /nfs/dbraw/zinc/43/26/85/573432685.db2.gz XVEPBBHFTJAUHC-SCSAIBSYSA-N -1 3 180.163 0.569 10 0 ACAEHM NC1(c2nc3c(c(=O)[n-]2)COC3)CC1 257812331 573432741 /nfs/dbraw/zinc/43/27/41/573432741.db2.gz BSPWSZNOJNNLTK-UHFFFAOYSA-N -1 3 193.206 0.160 10 0 ACAEHM COc1ccc2c(=O)[nH]cc([O-])c2c1 238394933 573433140 /nfs/dbraw/zinc/43/31/40/573433140.db2.gz RHMNTGYIDOHJGZ-UHFFFAOYSA-N -1 3 191.186 0.621 10 0 ACAEHM CC[C@H]1NCCc2c1[n-]oc2=O 107223366 573433348 /nfs/dbraw/zinc/43/33/48/573433348.db2.gz KZOGSNHTWWIIME-ZCFIWIBFSA-N -1 3 168.196 0.977 10 0 ACAEHM CC(C)N1Cc2[n-][nH]c(=O)c2C1 107222793 573434097 /nfs/dbraw/zinc/43/40/97/573434097.db2.gz VAIYNSPOUOZQJM-UHFFFAOYSA-N -1 3 167.212 0.839 10 0 ACAEHM COC(=O)c1cc2cnoc2[n-]c1=O 238394333 573433394 /nfs/dbraw/zinc/43/33/94/573433394.db2.gz IDTYXEMJQVMDKZ-UHFFFAOYSA-N -1 3 194.146 0.303 10 0 ACAEHM CC[C@H]1c2[n-]oc(=O)c2CN1C 107223377 573433955 /nfs/dbraw/zinc/43/39/55/573433955.db2.gz RAJHYSUMWFJGNL-LURJTMIESA-N -1 3 168.196 0.864 10 0 ACAEHM CC[C@@H]1NCc2c1[n-]n(C)c2=O 107222894 573435028 /nfs/dbraw/zinc/43/50/28/573435028.db2.gz NUUVARWJIOCAHX-LURJTMIESA-N -1 3 167.212 0.268 10 0 ACAEHM NC1(c2nc3c(c(=O)[n-]2)CCC3)CC1 257811903 573435045 /nfs/dbraw/zinc/43/50/45/573435045.db2.gz BMOUVYPPNWSKDB-UHFFFAOYSA-N -1 3 191.234 0.619 10 0 ACAEHM CN1Cc2c([n-][nH]c2=O)C1(C)C 107222797 573435127 /nfs/dbraw/zinc/43/51/27/573435127.db2.gz DLHGRFWTUBXSRO-UHFFFAOYSA-N -1 3 167.212 0.796 10 0 ACAEHM CC1=C([O-])CCC1=O 238395273 573436603 /nfs/dbraw/zinc/43/66/03/573436603.db2.gz FTPJGIXYRRAREA-UHFFFAOYSA-N -1 3 111.120 0.513 10 0 ACAEHM Cn1[nH]c(=O)c2ccc([O-])cc21 258655645 573440948 /nfs/dbraw/zinc/44/09/48/573440948.db2.gz ZXJFOUGFJXAURY-UHFFFAOYSA-N -1 3 164.164 0.572 10 0 ACAEHM CN1CCc2nc(C(=O)[O-])[nH]c2C1 107228205 573437552 /nfs/dbraw/zinc/43/75/52/573437552.db2.gz DFAKUYREAOOPPJ-UHFFFAOYSA-N -1 3 181.195 0.096 10 0 ACAEHM CN1CC[C@H](c2cnoc2C(=O)[O-])C1 257813269 573437688 /nfs/dbraw/zinc/43/76/88/573437688.db2.gz CASBAVVWGURBIE-LURJTMIESA-N -1 3 196.206 0.792 10 0 ACAEHM CCSCC[C@H]1NC(=O)[N-]C1=O 126235678 573437981 /nfs/dbraw/zinc/43/79/81/573437981.db2.gz NKPPOFLHPSOEER-RXMQYKEDSA-N -1 3 188.252 0.338 10 0 ACAEHM CN1CC[C@@H](c2cnoc2C(=O)[O-])C1 257813271 573438429 /nfs/dbraw/zinc/43/84/29/573438429.db2.gz CASBAVVWGURBIE-ZCFIWIBFSA-N -1 3 196.206 0.792 10 0 ACAEHM COC(=O)c1cc2ncoc2[n-]c1=O 238395794 573439057 /nfs/dbraw/zinc/43/90/57/573439057.db2.gz YZGHCMBBCNGXAL-UHFFFAOYSA-N -1 3 194.146 0.303 10 0 ACAEHM CC1C(=O)C(=O)[N-]C(=O)[C@@H]1C 238395698 573439173 /nfs/dbraw/zinc/43/91/73/573439173.db2.gz YTYRZBQARAUYED-SCSAIBSYSA-N -1 3 155.153 0.111 10 0 ACAEHM CCSCC[C@@H]1NC(=O)[N-]C1=O 126235962 573439539 /nfs/dbraw/zinc/43/95/39/573439539.db2.gz NKPPOFLHPSOEER-YFKPBYRVSA-N -1 3 188.252 0.338 10 0 ACAEHM COc1cc(O)cc2c([O-])coc12 238395530 573440165 /nfs/dbraw/zinc/44/01/65/573440165.db2.gz PUMUWEDXLQZANH-UHFFFAOYSA-N -1 3 180.159 0.976 10 0 ACAEHM Cn1[n-]c(=O)c2ccc(O)cc21 258655645 573440957 /nfs/dbraw/zinc/44/09/57/573440957.db2.gz ZXJFOUGFJXAURY-UHFFFAOYSA-N -1 3 164.164 0.572 10 0 ACAEHM CN[C@@H](C)c1nc2c(c(=O)[n-]1)COC2 257813630 573441142 /nfs/dbraw/zinc/44/11/42/573441142.db2.gz CGKOZUWDCIYYMO-YFKPBYRVSA-N -1 3 195.222 0.493 10 0 ACAEHM CCc1nc2c(c(=O)[n-]1)C[C@H](C)NC2 257813634 573442549 /nfs/dbraw/zinc/44/25/49/573442549.db2.gz CGNMWAMMJZPVIW-LURJTMIESA-N -1 3 193.250 0.779 10 0 ACAEHM CN[C@H](C)c1nc2c(c(=O)[n-]1)COC2 257813629 573442741 /nfs/dbraw/zinc/44/27/41/573442741.db2.gz CGKOZUWDCIYYMO-RXMQYKEDSA-N -1 3 195.222 0.493 10 0 ACAEHM COC(=O)c1cc2snnc2[n-]1 238397046 573442754 /nfs/dbraw/zinc/44/27/54/573442754.db2.gz BORYQKOSGJBPRL-UHFFFAOYSA-N -1 3 183.192 0.806 10 0 ACAEHM NCc1cnc(C2CCC2)[n-]c1=O 107250191 573444356 /nfs/dbraw/zinc/44/43/56/573444356.db2.gz HBVLCQYQOJSWDA-UHFFFAOYSA-N -1 3 179.223 0.496 10 0 ACAEHM CC(=O)[C@@H](N)C[C@H](C)C(=O)[O-] 238397889 573444619 /nfs/dbraw/zinc/44/46/19/573444619.db2.gz ISFKSCQTEQQGQV-NJGYIYPDSA-N -1 3 159.185 0.014 10 0 ACAEHM CCC[C@@H]1CO[C@H](C(=O)[O-])CN1 257816190 573447165 /nfs/dbraw/zinc/44/71/65/573447165.db2.gz DBCODDCXIRSKNK-RQJHMYQMSA-N -1 3 173.212 0.228 10 0 ACAEHM CCCc1[n-]n(C[C@H](C)O)c(=O)c1N 308587985 573447363 /nfs/dbraw/zinc/44/73/63/573447363.db2.gz NCXRKKBXMSKPSZ-LURJTMIESA-N -1 3 199.254 0.504 10 0 ACAEHM O=C([O-])/C=C\N1CCC[C@@]12CCOC2 308589539 573448022 /nfs/dbraw/zinc/44/80/22/573448022.db2.gz UNLQMXPMNQMWAQ-RILPQGNRSA-N -1 3 197.234 0.840 10 0 ACAEHM O=C([O-])/C=C\N1CCC[C@]12CCOC2 308589538 573449350 /nfs/dbraw/zinc/44/93/50/573449350.db2.gz UNLQMXPMNQMWAQ-LGIFSFGNSA-N -1 3 197.234 0.840 10 0 ACAEHM CCC[C@H]1CO[C@H](C(=O)[O-])CN1 257816187 573449579 /nfs/dbraw/zinc/44/95/79/573449579.db2.gz DBCODDCXIRSKNK-BQBZGAKWSA-N -1 3 173.212 0.228 10 0 ACAEHM O=C([O-])[C@H](F)[C@H]1CCCCN1 107258252 573449960 /nfs/dbraw/zinc/44/99/60/573449960.db2.gz LWRQQPFIHZRCDC-PHDIDXHHSA-N -1 3 161.176 0.551 10 0 ACAEHM CC(C)Cc1cc(=O)[n-]c(CN)n1 83274344 573450040 /nfs/dbraw/zinc/45/00/40/573450040.db2.gz GPYMHLHLBJADAE-UHFFFAOYSA-N -1 3 181.239 0.427 10 0 ACAEHM COC(=O)c1[n-]nc2c1CC(=O)CC2 257817255 573450946 /nfs/dbraw/zinc/45/09/46/573450946.db2.gz DTGKRHXFXQOGPJ-UHFFFAOYSA-N -1 3 194.190 0.254 10 0 ACAEHM COC(=O)c1n[n-]c2c1CC(=O)CC2 257817255 573450949 /nfs/dbraw/zinc/45/09/49/573450949.db2.gz DTGKRHXFXQOGPJ-UHFFFAOYSA-N -1 3 194.190 0.254 10 0 ACAEHM COCCCNc1c[nH]c(=O)[n-]c1=O 308589732 573450977 /nfs/dbraw/zinc/45/09/77/573450977.db2.gz JWNQGFUQTOXJQK-UHFFFAOYSA-N -1 3 199.210 0.336 10 0 ACAEHM COC(=O)Cc1ncc([O-])cc1C 238401156 573451058 /nfs/dbraw/zinc/45/10/58/573451058.db2.gz WLLXUFTUSKNPAO-UHFFFAOYSA-N -1 3 181.191 0.811 10 0 ACAEHM O=C([O-])[C@H](F)[C@@H]1CCCCN1 107258250 573451107 /nfs/dbraw/zinc/45/11/07/573451107.db2.gz LWRQQPFIHZRCDC-NTSWFWBYSA-N -1 3 161.176 0.551 10 0 ACAEHM [O-]c1ccc(CNO)nc1 83267617 573451217 /nfs/dbraw/zinc/45/12/17/573451217.db2.gz ONPKKABWXWCSGY-UHFFFAOYSA-N -1 3 140.142 0.266 10 0 ACAEHM COc1ccc([C@@H](N)C(=O)[O-])[nH]1 238400783 573451351 /nfs/dbraw/zinc/45/13/51/573451351.db2.gz XRWACQDHMVEWEN-ZCFIWIBFSA-N -1 3 170.168 0.108 10 0 ACAEHM CCCc1[n-]n(C[C@@H](C)O)c(=O)c1N 308587986 573451432 /nfs/dbraw/zinc/45/14/32/573451432.db2.gz NCXRKKBXMSKPSZ-ZCFIWIBFSA-N -1 3 199.254 0.504 10 0 ACAEHM CN1C[C@@H](F)CC[C@@H]1C(=O)[O-] 107256659 573453180 /nfs/dbraw/zinc/45/31/80/573453180.db2.gz RJOXOJCHOWXWHY-NTSWFWBYSA-N -1 3 161.176 0.503 10 0 ACAEHM CCCC[C@]1(C(=O)[O-])COCCN1 257817378 573452305 /nfs/dbraw/zinc/45/23/05/573452305.db2.gz DQOCMODSSZOAKP-SECBINFHSA-N -1 3 187.239 0.620 10 0 ACAEHM O=C([O-])[C@@H](F)[C@@H]1CCCCN1 107258245 573452503 /nfs/dbraw/zinc/45/25/03/573452503.db2.gz LWRQQPFIHZRCDC-WDSKDSINSA-N -1 3 161.176 0.551 10 0 ACAEHM CN1C[C@H](F)CC[C@@H]1C(=O)[O-] 107256655 573453069 /nfs/dbraw/zinc/45/30/69/573453069.db2.gz RJOXOJCHOWXWHY-PHDIDXHHSA-N -1 3 161.176 0.503 10 0 ACAEHM COCc1nc(N)[n-]c(=O)c1C 142534093 573454079 /nfs/dbraw/zinc/45/40/79/573454079.db2.gz BZXNIJWQTYBJGO-UHFFFAOYSA-N -1 3 169.184 0.219 10 0 ACAEHM O=C([O-])[C@@H](F)[C@H]1CCCCN1 107258247 573454058 /nfs/dbraw/zinc/45/40/58/573454058.db2.gz LWRQQPFIHZRCDC-RITPCOANSA-N -1 3 161.176 0.551 10 0 ACAEHM Cc1nc(C2CC2)c(CN)c(=O)[n-]1 257817476 573454294 /nfs/dbraw/zinc/45/42/94/573454294.db2.gz DSCCLGXPASYMLI-UHFFFAOYSA-N -1 3 179.223 0.827 10 0 ACAEHM CC(C)Cc1cc(=O)[n-]c([C@H](C)N)n1 83280505 573456463 /nfs/dbraw/zinc/45/64/63/573456463.db2.gz JQVCCKRTMVZUFE-ZETCQYMHSA-N -1 3 195.266 0.988 10 0 ACAEHM CSc1cc(=O)[n-]c(C)n1 238402904 573459133 /nfs/dbraw/zinc/45/91/33/573459133.db2.gz XFQQAXOVGBQXCP-UHFFFAOYSA-N -1 3 156.210 0.800 10 0 ACAEHM C[C@@H]1CC(=O)c2nc[n-]c(=O)c21 107268960 573462319 /nfs/dbraw/zinc/46/23/19/573462319.db2.gz KVCRGITWURQEIG-SCSAIBSYSA-N -1 3 164.164 0.872 10 0 ACAEHM C[C@H]1CC(=O)c2nc[n-]c(=O)c21 107268963 573461647 /nfs/dbraw/zinc/46/16/47/573461647.db2.gz KVCRGITWURQEIG-BYPYZUCNSA-N -1 3 164.164 0.872 10 0 ACAEHM CNCC(=O)c1ccc([O-])cc1OC 258033436 573461652 /nfs/dbraw/zinc/46/16/52/573461652.db2.gz JDXHVYNPFABEBD-UHFFFAOYSA-N -1 3 195.218 0.803 10 0 ACAEHM CN[C@@H](/C=C/C(=O)[O-])c1ccccn1 259459404 573461681 /nfs/dbraw/zinc/46/16/81/573461681.db2.gz PLYOYTUGWNHUQY-GJIOHYHPSA-N -1 3 192.218 0.983 10 0 ACAEHM O=C([O-])c1c(O)cnn1[C@@H]1CCCN1 258375539 573461856 /nfs/dbraw/zinc/46/18/56/573461856.db2.gz HANJFSGFRDOEGW-ZCFIWIBFSA-N -1 3 197.194 0.169 10 0 ACAEHM O=C([O-])c1c([O-])cnn1[C@@H]1CCC[NH2+]1 258375539 573461862 /nfs/dbraw/zinc/46/18/62/573461862.db2.gz HANJFSGFRDOEGW-ZCFIWIBFSA-N -1 3 197.194 0.169 10 0 ACAEHM NC[C@](F)(C(=O)[O-])c1ccccc1 107272320 573461948 /nfs/dbraw/zinc/46/19/48/573461948.db2.gz IYMDEGPPQXPJGK-SECBINFHSA-N -1 3 183.182 0.895 10 0 ACAEHM NC[C@@](F)(C(=O)[O-])c1ccccc1 107272317 573461975 /nfs/dbraw/zinc/46/19/75/573461975.db2.gz IYMDEGPPQXPJGK-VIFPVBQESA-N -1 3 183.182 0.895 10 0 ACAEHM O=C([O-])[C@H]1CNCc2ccccc2N1 257814793 573462006 /nfs/dbraw/zinc/46/20/06/573462006.db2.gz CSXYRQQVAGHUKR-SECBINFHSA-N -1 3 192.218 0.655 10 0 ACAEHM COc1nc([C@@H](C)N)[n-]c(=O)c1C 257815328 573462231 /nfs/dbraw/zinc/46/22/31/573462231.db2.gz CSFJQKPDGVMGMQ-RXMQYKEDSA-N -1 3 183.211 0.519 10 0 ACAEHM O=C([O-])[C@@H]1CNCc2ccccc2N1 257814794 573462832 /nfs/dbraw/zinc/46/28/32/573462832.db2.gz CSXYRQQVAGHUKR-VIFPVBQESA-N -1 3 192.218 0.655 10 0 ACAEHM N[C@@H]1[C@H](C(=O)[O-])CCCC1(F)F 107270827 573462885 /nfs/dbraw/zinc/46/28/85/573462885.db2.gz ZALHAMORGHYEQI-RFZPGFLSSA-N -1 3 179.166 0.834 10 0 ACAEHM O=C([O-])C1(NCc2ccoc2)CC1 130182354 573463110 /nfs/dbraw/zinc/46/31/10/573463110.db2.gz WVXPUXXIIFAQCW-UHFFFAOYSA-N -1 3 181.191 0.986 10 0 ACAEHM N[C@H]1[C@H](C(=O)[O-])CCCC1(F)F 107270819 573463511 /nfs/dbraw/zinc/46/35/11/573463511.db2.gz ZALHAMORGHYEQI-UHNVWZDZSA-N -1 3 179.166 0.834 10 0 ACAEHM CCn1c(CN)cnc1C(=O)[O-] 258356921 573466115 /nfs/dbraw/zinc/46/61/15/573466115.db2.gz YWKLDIZXEUYLQN-UHFFFAOYSA-N -1 3 169.184 0.060 10 0 ACAEHM Cc1cnc(CN)c(C(=O)[O-])c1 258035296 573466386 /nfs/dbraw/zinc/46/63/86/573466386.db2.gz PPSWCVWOSJTZFL-UHFFFAOYSA-N -1 3 166.180 0.547 10 0 ACAEHM O=C1N=CNC1=Cc1ccc([O-])cc1 100492528 573466552 /nfs/dbraw/zinc/46/65/52/573466552.db2.gz ZMVOPQRTIGXZKI-WEVVVXLNSA-N -1 3 188.186 0.891 10 0 ACAEHM N[C@@](CF)(C(=O)[O-])C1CCCC1 257815757 573466742 /nfs/dbraw/zinc/46/67/42/573466742.db2.gz CXISHBMCAGGZSM-MRVPVSSYSA-N -1 3 175.203 0.928 10 0 ACAEHM NCc1c(F)c([O-])cc2c1OCCO2 258037299 573467005 /nfs/dbraw/zinc/46/70/05/573467005.db2.gz FSCXSKUETNTMBX-UHFFFAOYSA-N -1 3 199.181 0.761 10 0 ACAEHM CSC(C)(C)NCC(=O)[O-] 238409327 573471019 /nfs/dbraw/zinc/47/10/19/573471019.db2.gz HJWBRNSXSWWEBG-UHFFFAOYSA-N -1 3 163.242 0.760 10 0 ACAEHM C[C@H]1OCC[C@@H]1[N-]c1nnc(CN)o1 235602786 573471358 /nfs/dbraw/zinc/47/13/58/573471358.db2.gz MRYXBRLHRZXTPU-RITPCOANSA-N -1 3 198.226 0.118 10 0 ACAEHM CN1CCC[C@H]1[C@H](F)CC(=O)[O-] 107282092 573471714 /nfs/dbraw/zinc/47/17/14/573471714.db2.gz IOONJMICVDJHII-RQJHMYQMSA-N -1 3 175.203 0.893 10 0 ACAEHM CNCc1[n-]oc(=O)c1C 107285995 573477681 /nfs/dbraw/zinc/47/76/81/573477681.db2.gz BXSODWSSHDPYIE-UHFFFAOYSA-N -1 3 142.158 0.408 10 0 ACAEHM CC1(C)CN(/C=C\C(=O)[O-])CC[C@H]1O 308594481 573475902 /nfs/dbraw/zinc/47/59/02/573475902.db2.gz QXQNNDQXBXDBFN-RZAAKKIOSA-N -1 3 199.250 0.678 10 0 ACAEHM CC(=O)Cc1[n-]oc(=O)c1C 107286057 573477386 /nfs/dbraw/zinc/47/73/86/573477386.db2.gz YCIZLMMYUXFHET-UHFFFAOYSA-N -1 3 155.153 0.820 10 0 ACAEHM C[C@H]([NH3+])CC[C@@H](C)P(=O)([O-])[O-] 238413743 573476598 /nfs/dbraw/zinc/47/65/98/573476598.db2.gz NYMBGDHUMQDSFU-NTSWFWBYSA-N -1 3 181.172 0.680 10 0 ACAEHM CO[C@]1(C)CCC(=O)C=C1[O-] 238413476 573477635 /nfs/dbraw/zinc/47/76/35/573477635.db2.gz PDBYKIONNIYTSR-MRVPVSSYSA-N -1 3 156.181 0.714 10 0 ACAEHM CO[C@]1(C)CCC([O-])=CC1=O 238413476 573477641 /nfs/dbraw/zinc/47/76/41/573477641.db2.gz PDBYKIONNIYTSR-MRVPVSSYSA-N -1 3 156.181 0.714 10 0 ACAEHM C[C@H]([NH3+])CC[C@H](C)P(=O)([O-])[O-] 238414043 573477120 /nfs/dbraw/zinc/47/71/20/573477120.db2.gz NYMBGDHUMQDSFU-WDSKDSINSA-N -1 3 181.172 0.680 10 0 ACAEHM Cc1c(CCO)[n-]oc1=O 107286251 573477657 /nfs/dbraw/zinc/47/76/57/573477657.db2.gz QJWGJRQRLOWLIL-UHFFFAOYSA-N -1 3 143.142 0.223 10 0 ACAEHM CC(=O)CCc1[n-]oc(=O)c1C 107285831 573478374 /nfs/dbraw/zinc/47/83/74/573478374.db2.gz IXQZGDCLGBNGLD-UHFFFAOYSA-N -1 3 169.180 0.798 10 0 ACAEHM CSc1nc([O-])cn1C(C)=O 238413905 573478486 /nfs/dbraw/zinc/47/84/86/573478486.db2.gz AXHNTUKTRBRYGB-UHFFFAOYSA-N -1 3 172.209 0.094 10 0 ACAEHM [O-]C1=NOCCCO1 257818185 573479012 /nfs/dbraw/zinc/47/90/12/573479012.db2.gz CSXQERUVPDKHFC-UHFFFAOYSA-N -1 3 117.104 0.048 10 0 ACAEHM O=C1[N-]OCCCO1 257818185 573479016 /nfs/dbraw/zinc/47/90/16/573479016.db2.gz CSXQERUVPDKHFC-UHFFFAOYSA-N -1 3 117.104 0.048 10 0 ACAEHM COc1cc([C@@H](N)C(=O)[O-])cs1 238415312 573481486 /nfs/dbraw/zinc/48/14/86/573481486.db2.gz ZZISQKCGDKJOSB-ZCFIWIBFSA-N -1 3 187.220 0.841 10 0 ACAEHM COc1cc([C@@H](N)C(=O)[O-])c[nH]1 238415111 573481895 /nfs/dbraw/zinc/48/18/95/573481895.db2.gz GNIRSAGHVLJRNS-ZCFIWIBFSA-N -1 3 170.168 0.108 10 0 ACAEHM Cn1[n-]c(=O)c2cccc(C=O)c21 257818934 573482058 /nfs/dbraw/zinc/48/20/58/573482058.db2.gz FDLRBQCOSRDQPU-UHFFFAOYSA-N -1 3 176.175 0.679 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(O)c(N)c1 238415653 573482260 /nfs/dbraw/zinc/48/22/60/573482260.db2.gz AQIHPQQFVAINHF-VIFPVBQESA-N -1 3 196.206 0.233 10 0 ACAEHM Cc1c([C@@H](C(=O)[O-])N(C)C)cnn1C 86552736 573482426 /nfs/dbraw/zinc/48/24/26/573482426.db2.gz GEXPLJTZZJXWCG-QMMMGPOBSA-N -1 3 197.238 0.416 10 0 ACAEHM NCc1nnc([N-][C@@H]2CCCOC2)o1 236280093 573482642 /nfs/dbraw/zinc/48/26/42/573482642.db2.gz YGMYFVNMEPMQFR-ZCFIWIBFSA-N -1 3 198.226 0.119 10 0 ACAEHM O=c1nc(-c2cccnc2)c(F)c[n-]1 236279198 573482822 /nfs/dbraw/zinc/48/28/22/573482822.db2.gz YADGHHKLIRRJGR-UHFFFAOYSA-N -1 3 191.165 0.971 10 0 ACAEHM CCc1c[nH]c([C@H](N)CC(=O)[O-])n1 259106541 573482872 /nfs/dbraw/zinc/48/28/72/573482872.db2.gz OPPUTVIVXBLXDW-ZCFIWIBFSA-N -1 3 183.211 0.447 10 0 ACAEHM N[C@@H](/C=C/C(=O)[O-])c1ccc[nH]1 259471486 573482906 /nfs/dbraw/zinc/48/29/06/573482906.db2.gz PENBZSSXPVNKBT-YUDCMIJISA-N -1 3 166.180 0.655 10 0 ACAEHM N[C@H](/C=C/C(=O)[O-])c1ccc[nH]1 259471483 573483112 /nfs/dbraw/zinc/48/31/12/573483112.db2.gz PENBZSSXPVNKBT-FCJGRKLLSA-N -1 3 166.180 0.655 10 0 ACAEHM COc1cc([C@@H](N)C(=O)[O-])co1 238415288 573483319 /nfs/dbraw/zinc/48/33/19/573483319.db2.gz VDOMVFQMTRLCNE-ZCFIWIBFSA-N -1 3 171.152 0.373 10 0 ACAEHM C[C@H](F)[C@@](N)(C(=O)[O-])C1CCC1 257819097 573484437 /nfs/dbraw/zinc/48/44/37/573484437.db2.gz FGKXVVIGQQZAGD-XNCJUZBTSA-N -1 3 175.203 0.927 10 0 ACAEHM NCc1nnc([N-][C@H]2CCCOC2)o1 236280222 573484474 /nfs/dbraw/zinc/48/44/74/573484474.db2.gz YGMYFVNMEPMQFR-LURJTMIESA-N -1 3 198.226 0.119 10 0 ACAEHM CCOC(=O)c1nc2c([n-]1)OCC2 259470996 573484525 /nfs/dbraw/zinc/48/45/25/573484525.db2.gz BKXPFHQNIVHJNY-UHFFFAOYSA-N -1 3 182.179 0.521 10 0 ACAEHM CCOC(=O)c1nc2c([n-]1)CCO2 259470996 573484532 /nfs/dbraw/zinc/48/45/32/573484532.db2.gz BKXPFHQNIVHJNY-UHFFFAOYSA-N -1 3 182.179 0.521 10 0 ACAEHM Cc1[nH][nH]c2ccc([O-])c1-2 107296860 573486668 /nfs/dbraw/zinc/48/66/68/573486668.db2.gz JOLAHNMMEMTMGY-UHFFFAOYSA-N -1 3 136.154 0.847 10 0 ACAEHM O=c1nc(-c2ccncc2)c(F)c[n-]1 236279260 573486683 /nfs/dbraw/zinc/48/66/83/573486683.db2.gz QAAQIYQADXGWIY-UHFFFAOYSA-N -1 3 191.165 0.971 10 0 ACAEHM C[C@@H]([NH3+])CC[C@@H](C)P(=O)([O-])[O-] 238416914 573486788 /nfs/dbraw/zinc/48/67/88/573486788.db2.gz NYMBGDHUMQDSFU-PHDIDXHHSA-N -1 3 181.172 0.680 10 0 ACAEHM Cc1ccc([C@H](O)[C@H](N)C(=O)[O-])cc1 75122205 573487200 /nfs/dbraw/zinc/48/72/00/573487200.db2.gz RMWURLFCLWEYML-IUCAKERBSA-N -1 3 195.218 0.440 10 0 ACAEHM C[C@H](N)c1cc(C(=O)[O-])nn1C 238416249 573487518 /nfs/dbraw/zinc/48/75/18/573487518.db2.gz RLFNSOGMWPVXNW-BYPYZUCNSA-N -1 3 169.184 0.138 10 0 ACAEHM O=C([O-])CC1CN([C@H]2CCCOC2)C1 83417081 573487777 /nfs/dbraw/zinc/48/77/77/573487777.db2.gz YVAIBSYAUZQMOH-VIFPVBQESA-N -1 3 199.250 0.572 10 0 ACAEHM Cn1[nH]c2ccc([O-])c-2c1CN 107303728 573488218 /nfs/dbraw/zinc/48/82/18/573488218.db2.gz IEIVCKNOFDUPML-UHFFFAOYSA-N -1 3 165.196 0.008 10 0 ACAEHM CCc1cc(F)nc(-c2cnn[n-]2)n1 689964310 573488221 /nfs/dbraw/zinc/48/82/21/573488221.db2.gz VGKWIZQXTSFAQT-UHFFFAOYSA-N -1 3 193.185 0.963 10 0 ACAEHM CCc1cc(F)nc(-c2c[n-]nn2)n1 689964310 573488226 /nfs/dbraw/zinc/48/82/26/573488226.db2.gz VGKWIZQXTSFAQT-UHFFFAOYSA-N -1 3 193.185 0.963 10 0 ACAEHM CCc1cc(F)nc(-c2cn[n-]n2)n1 689964310 573488230 /nfs/dbraw/zinc/48/82/30/573488230.db2.gz VGKWIZQXTSFAQT-UHFFFAOYSA-N -1 3 193.185 0.963 10 0 ACAEHM Cc1ccc([C@@H](O)[C@@H](N)C(=O)[O-])cc1 75122210 573488436 /nfs/dbraw/zinc/48/84/36/573488436.db2.gz RMWURLFCLWEYML-RKDXNWHRSA-N -1 3 195.218 0.440 10 0 ACAEHM O=C([O-])CC1CN([C@@H]2CCCOC2)C1 83417084 573488545 /nfs/dbraw/zinc/48/85/45/573488545.db2.gz YVAIBSYAUZQMOH-SECBINFHSA-N -1 3 199.250 0.572 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccc(N)c1F 238416618 573488636 /nfs/dbraw/zinc/48/86/36/573488636.db2.gz ZKXITOOTRYALPJ-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM CNc1nc(=O)[n-]c2c1COC2 107299085 573488922 /nfs/dbraw/zinc/48/89/22/573488922.db2.gz BCXMTAALMQFNNC-UHFFFAOYSA-N -1 3 167.168 0.254 10 0 ACAEHM C[C@@H](N)c1nc2c(c(=O)[n-]1)COC2 257820075 573488973 /nfs/dbraw/zinc/48/89/73/573488973.db2.gz FLAVHHBGOTUTBP-SCSAIBSYSA-N -1 3 181.195 0.232 10 0 ACAEHM Nc1cn(-c2ccco2)c(=O)[n-]c1=O 258038226 573489318 /nfs/dbraw/zinc/48/93/18/573489318.db2.gz ZPPQOVOZKMBNPZ-UHFFFAOYSA-N -1 3 193.162 0.113 10 0 ACAEHM CC(C)(C)n1[n-]cc(CN)c1=O 258424012 573489332 /nfs/dbraw/zinc/48/93/32/573489332.db2.gz CFOHRCJNYGMATP-UHFFFAOYSA-N -1 3 169.228 0.390 10 0 ACAEHM Cc1ccc([C@H](O)[C@@H](N)C(=O)[O-])cc1 75122208 573489929 /nfs/dbraw/zinc/48/99/29/573489929.db2.gz RMWURLFCLWEYML-BDAKNGLRSA-N -1 3 195.218 0.440 10 0 ACAEHM O=C([O-])C1CN([C@@H]2CCCOC2)C1 83416573 573490485 /nfs/dbraw/zinc/49/04/85/573490485.db2.gz LDMVXFNNAQVOJX-MRVPVSSYSA-N -1 3 185.223 0.182 10 0 ACAEHM Cc1ccc([C@@H](O)[C@H](N)C(=O)[O-])cc1 75122206 573490426 /nfs/dbraw/zinc/49/04/26/573490426.db2.gz RMWURLFCLWEYML-DTWKUNHWSA-N -1 3 195.218 0.440 10 0 ACAEHM CSC(=S)N1CC(=O)[N-]C1=O 238406737 573491494 /nfs/dbraw/zinc/49/14/94/573491494.db2.gz DDFQHFPRGDTJMV-UHFFFAOYSA-N -1 3 190.249 0.186 10 0 ACAEHM COC(=O)CCc1nc[n-]c(=O)c1C 259472349 573492145 /nfs/dbraw/zinc/49/21/45/573492145.db2.gz BSOCDJCDEVANHV-UHFFFAOYSA-N -1 3 196.206 0.596 10 0 ACAEHM C[C@@H](c1c(N)[n-]n(C)c1=O)[C@@H](C)O 238408564 573493308 /nfs/dbraw/zinc/49/33/08/573493308.db2.gz ZXESKZOZMIPEFN-RFZPGFLSSA-N -1 3 185.227 0.192 10 0 ACAEHM CC[C@H]1c2[n-]oc(=O)c2CCN1C 107229340 573494747 /nfs/dbraw/zinc/49/47/47/573494747.db2.gz BUMBKYOPRFUJSP-ZETCQYMHSA-N -1 3 182.223 0.907 10 0 ACAEHM C[C@@H](N)c1coc(C(=O)[O-])n1 259478653 573496255 /nfs/dbraw/zinc/49/62/55/573496255.db2.gz XFCFRDMOSYMSLT-GSVOUGTGSA-N -1 3 156.141 0.393 10 0 ACAEHM C[C@H](N)c1coc(C(=O)[O-])n1 259478654 573496763 /nfs/dbraw/zinc/49/67/63/573496763.db2.gz XFCFRDMOSYMSLT-VKHMYHEASA-N -1 3 156.141 0.393 10 0 ACAEHM CC(C)c1nc2c(c(=O)[n-]1)CCNC2 107304564 573497100 /nfs/dbraw/zinc/49/71/00/573497100.db2.gz UIRMHNNTPYRXDT-UHFFFAOYSA-N -1 3 193.250 0.539 10 0 ACAEHM NCn1cnc2c([O-])cccc2c1=O 258047096 573497420 /nfs/dbraw/zinc/49/74/20/573497420.db2.gz CVSDAGGCDIANGB-UHFFFAOYSA-N -1 3 191.190 0.018 10 0 ACAEHM COC([O-])=NC(=O)CC(C)C 238417434 573498343 /nfs/dbraw/zinc/49/83/43/573498343.db2.gz LPGRTOAOTURVPG-UHFFFAOYSA-N -1 3 159.185 0.915 10 0 ACAEHM COC(=O)[N-]C(=O)CC(C)C 238417434 573498348 /nfs/dbraw/zinc/49/83/48/573498348.db2.gz LPGRTOAOTURVPG-UHFFFAOYSA-N -1 3 159.185 0.915 10 0 ACAEHM CSc1nc(=O)[n-]c2c1CCNC2 107322364 573502709 /nfs/dbraw/zinc/50/27/09/573502709.db2.gz OVKXVEIZKSYRKF-UHFFFAOYSA-N -1 3 197.263 0.550 10 0 ACAEHM Nc1ncc(C2CCOCC2)c(=O)[n-]1 258703711 573501995 /nfs/dbraw/zinc/50/19/95/573501995.db2.gz ZYLVIHHRWHVMRS-UHFFFAOYSA-N -1 3 195.222 0.658 10 0 ACAEHM COc1ncc([O-])cc1C(C)=O 238419857 573503873 /nfs/dbraw/zinc/50/38/73/573503873.db2.gz GTCBFEQRZKZRHA-UHFFFAOYSA-N -1 3 167.164 0.998 10 0 ACAEHM CC1(O)CN(CC(C)(C)C(=O)[O-])C1 86595729 573504447 /nfs/dbraw/zinc/50/44/47/573504447.db2.gz QEZUHPBVTUVTMC-UHFFFAOYSA-N -1 3 187.239 0.164 10 0 ACAEHM CNc1c[n-]oc1=O 107323519 573507071 /nfs/dbraw/zinc/50/70/71/573507071.db2.gz IWZQOOATUQFLAT-UHFFFAOYSA-N -1 3 114.104 0.422 10 0 ACAEHM COc1ccc(O)c(C(=O)[O-])c1CN 258050607 573511024 /nfs/dbraw/zinc/51/10/24/573511024.db2.gz KAARBIJBTWJAPE-UHFFFAOYSA-N -1 3 197.190 0.558 10 0 ACAEHM CNc1cnc(C)[n-]c1=O 107324107 573510354 /nfs/dbraw/zinc/51/03/54/573510354.db2.gz UCJPOAOHVGTCGT-UHFFFAOYSA-N -1 3 139.158 0.532 10 0 ACAEHM Cc1ccc([N-]C(=O)C(N)=O)o1 258718738 573511781 /nfs/dbraw/zinc/51/17/81/573511781.db2.gz IUFLIKPDHPKJLB-UHFFFAOYSA-N -1 3 168.152 0.012 10 0 ACAEHM CC(C)Oc1nnc(C=O)[n-]1 107326392 573513665 /nfs/dbraw/zinc/51/36/65/573513665.db2.gz SSVAJQPHDFNLGV-UHFFFAOYSA-N -1 3 155.157 0.404 10 0 ACAEHM COc1cc([C@H](N)C(=O)[O-])co1 238423358 573516220 /nfs/dbraw/zinc/51/62/20/573516220.db2.gz VDOMVFQMTRLCNE-LURJTMIESA-N -1 3 171.152 0.373 10 0 ACAEHM O=C([O-])[C@]1(C2CCCC2)COCCN1 257822821 573516508 /nfs/dbraw/zinc/51/65/08/573516508.db2.gz DUWLOVLMSVNQCG-SNVBAGLBSA-N -1 3 199.250 0.620 10 0 ACAEHM O=C1CCCc2cnc(=O)[n-]c21 107328118 573517428 /nfs/dbraw/zinc/51/74/28/573517428.db2.gz DYZMSUWCJQKIQY-UHFFFAOYSA-N -1 3 164.164 0.289 10 0 ACAEHM O=C([O-])[C@H]1CN[C@@H](C2CCCC2)CO1 257822818 573518443 /nfs/dbraw/zinc/51/84/43/573518443.db2.gz DURZFLKRPBVQTQ-RKDXNWHRSA-N -1 3 199.250 0.618 10 0 ACAEHM O=C([O-])[C@H]1CN[C@H](C2CCCC2)CO1 257822816 573518493 /nfs/dbraw/zinc/51/84/93/573518493.db2.gz DURZFLKRPBVQTQ-DTWKUNHWSA-N -1 3 199.250 0.618 10 0 ACAEHM C[C@H]1OCC[C@H]1[N-]c1nnc(CN)o1 235614892 573519981 /nfs/dbraw/zinc/51/99/81/573519981.db2.gz MRYXBRLHRZXTPU-PHDIDXHHSA-N -1 3 198.226 0.118 10 0 ACAEHM O=C([O-])[C@@]1(C2CCCC2)COCCN1 257822820 573520501 /nfs/dbraw/zinc/52/05/01/573520501.db2.gz DUWLOVLMSVNQCG-JTQLQIEISA-N -1 3 199.250 0.620 10 0 ACAEHM CCNCc1cnc(C(=O)[O-])o1 258057443 573523146 /nfs/dbraw/zinc/52/31/46/573523146.db2.gz FZSZFTWDUMPREF-UHFFFAOYSA-N -1 3 170.168 0.482 10 0 ACAEHM CN1CCC[C@@H](n2cc([O-])cn2)C1 258057975 573524853 /nfs/dbraw/zinc/52/48/53/573524853.db2.gz VAWXQGHGEPOURH-MRVPVSSYSA-N -1 3 181.239 0.855 10 0 ACAEHM Cc1cc(C(=O)[O-])oc1C(=N)N 107330758 573527782 /nfs/dbraw/zinc/52/77/82/573527782.db2.gz YPCNBVABNHMGDD-UHFFFAOYSA-N -1 3 168.152 0.570 10 0 ACAEHM O=C1CCc2cnc(=S)[n-]c21 107329611 573525805 /nfs/dbraw/zinc/52/58/05/573525805.db2.gz ONSZJRNFBKZREP-UHFFFAOYSA-N -1 3 166.205 0.894 10 0 ACAEHM C[C@@H]([NH3+])C[C@@H](C)P(=O)([O-])[O-] 238425449 573525619 /nfs/dbraw/zinc/52/56/19/573525619.db2.gz KWKUXBVEHXXXCR-RFZPGFLSSA-N -1 3 167.145 0.290 10 0 ACAEHM O=C([O-])[C@@H]1CNc2nccn2C1 107330210 573525668 /nfs/dbraw/zinc/52/56/68/573525668.db2.gz HDQFDWAZIAYNPX-RXMQYKEDSA-N -1 3 167.168 0.009 10 0 ACAEHM CCSCc1nc(N)c(C)c(=O)[n-]1 83484445 573527522 /nfs/dbraw/zinc/52/75/22/573527522.db2.gz OLXDJKMTQCENOV-UHFFFAOYSA-N -1 3 199.279 0.914 10 0 ACAEHM COC(=O)[C@@H](ON)c1ccccc1[O-] 257827594 573527633 /nfs/dbraw/zinc/52/76/33/573527633.db2.gz HYJNFDZOKJHFGE-QMMMGPOBSA-N -1 3 197.190 0.497 10 0 ACAEHM COc1cc(CON)c([O-])cc1F 258059273 573528003 /nfs/dbraw/zinc/52/80/03/573528003.db2.gz LGMUXUGOFSYVJL-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM COc1c(N)cccc1[C@@H](N)C(=O)[O-] 238426329 573528350 /nfs/dbraw/zinc/52/83/50/573528350.db2.gz HXIAQQDSTTZBOC-SSDOTTSWSA-N -1 3 196.206 0.362 10 0 ACAEHM C[C@@H]1CCCc2c1nc(N)[n-]c2=O 238426440 573528375 /nfs/dbraw/zinc/52/83/75/573528375.db2.gz FSKGMERXTTXVOI-RXMQYKEDSA-N -1 3 179.223 0.792 10 0 ACAEHM N=C(N)c1c([O-])ccc(F)c1F 107333176 573528726 /nfs/dbraw/zinc/52/87/26/573528726.db2.gz WVJCIHXOSYIKAR-UHFFFAOYSA-N -1 3 172.134 0.954 10 0 ACAEHM O=C([O-])C12CCN(CC1)C[C@H]2F 257827522 573528899 /nfs/dbraw/zinc/52/88/99/573528899.db2.gz HYTOULYTSSLHTG-ZCFIWIBFSA-N -1 3 173.187 0.505 10 0 ACAEHM O=C([O-])/C=C\NCC12CCN(CC1)C2 715857895 573529283 /nfs/dbraw/zinc/52/92/83/573529283.db2.gz SEISPACTKLHBLC-RJRFIUFISA-N -1 3 196.250 0.270 10 0 ACAEHM COC(=O)[C@H](ON)c1ccccc1[O-] 257827593 573529331 /nfs/dbraw/zinc/52/93/31/573529331.db2.gz HYJNFDZOKJHFGE-MRVPVSSYSA-N -1 3 197.190 0.497 10 0 ACAEHM CCSCc1nc(N)cc(=O)[n-]1 83484444 573530455 /nfs/dbraw/zinc/53/04/55/573530455.db2.gz OMFIHVLFURPYLX-UHFFFAOYSA-N -1 3 185.252 0.605 10 0 ACAEHM COC(=O)c1cc(N)c([O-])cn1 107330775 573529446 /nfs/dbraw/zinc/52/94/46/573529446.db2.gz QTAHHCLEBSMVGS-UHFFFAOYSA-N -1 3 168.152 0.156 10 0 ACAEHM O=C([O-])C12CCN(CC1)C[C@@H]2F 257827521 573529685 /nfs/dbraw/zinc/52/96/85/573529685.db2.gz HYTOULYTSSLHTG-LURJTMIESA-N -1 3 173.187 0.505 10 0 ACAEHM Nc1cc([O-])ccc1C(=O)CCCO 257828445 573531758 /nfs/dbraw/zinc/53/17/58/573531758.db2.gz IIDAYOOETPTONC-UHFFFAOYSA-N -1 3 195.218 0.930 10 0 ACAEHM O=C1CNCCN1c1ccccc1[O-] 258055118 573533394 /nfs/dbraw/zinc/53/33/94/573533394.db2.gz IPCHSTPVDZQMCW-UHFFFAOYSA-N -1 3 192.218 0.328 10 0 ACAEHM CC(C)SCc1nc(N)cc(=O)[n-]1 83488380 573533512 /nfs/dbraw/zinc/53/35/12/573533512.db2.gz OUNYXLQBUXAAPK-UHFFFAOYSA-N -1 3 199.279 0.994 10 0 ACAEHM CN1CC[C@@H](n2cc([O-])cn2)C1 258055407 573533528 /nfs/dbraw/zinc/53/35/28/573533528.db2.gz UXMHYUAHUPBYDF-SSDOTTSWSA-N -1 3 167.212 0.465 10 0 ACAEHM CC(C)n1[n-]c2c(c1=O)CCNC2 107342604 573533760 /nfs/dbraw/zinc/53/37/60/573533760.db2.gz MQBCMPFLQNSHBT-UHFFFAOYSA-N -1 3 181.239 0.403 10 0 ACAEHM O=c1nncc([C@@H]2CCCCO2)[n-]1 257828134 573534830 /nfs/dbraw/zinc/53/48/30/573534830.db2.gz IEDZULLQGDODKO-ZETCQYMHSA-N -1 3 181.195 0.819 10 0 ACAEHM CN(C)[C@H](c1ccc[nH]1)[C@H](N)C(=O)[O-] 259494122 573535030 /nfs/dbraw/zinc/53/50/30/573535030.db2.gz LIUOZXBCIDXORN-JGVFFNPUSA-N -1 3 197.238 0.029 10 0 ACAEHM CN(C)[C@@H](c1ccc[nH]1)[C@H](N)C(=O)[O-] 259494125 573535156 /nfs/dbraw/zinc/53/51/56/573535156.db2.gz LIUOZXBCIDXORN-YUMQZZPRSA-N -1 3 197.238 0.029 10 0 ACAEHM CN1CC[C@H](n2cc([O-])cn2)C1 258055411 573535932 /nfs/dbraw/zinc/53/59/32/573535932.db2.gz UXMHYUAHUPBYDF-ZETCQYMHSA-N -1 3 167.212 0.465 10 0 ACAEHM C[C@@H]1Sc2nc[n-]c(=O)c2NC1=O 238433765 573536027 /nfs/dbraw/zinc/53/60/27/573536027.db2.gz GCPQWLCVBXEIKE-VKHMYHEASA-N -1 3 197.219 0.615 10 0 ACAEHM CN[C@H](C)c1nc(OC)cc(=O)[n-]1 257829359 573538500 /nfs/dbraw/zinc/53/85/00/573538500.db2.gz ITZOFKKYICNMIN-RXMQYKEDSA-N -1 3 183.211 0.471 10 0 ACAEHM CN[C@@H](C)c1nc(OC)cc(=O)[n-]1 257829361 573538869 /nfs/dbraw/zinc/53/88/69/573538869.db2.gz ITZOFKKYICNMIN-YFKPBYRVSA-N -1 3 183.211 0.471 10 0 ACAEHM [O-]c1cc(CO)c(O)cc1F 258056552 573539017 /nfs/dbraw/zinc/53/90/17/573539017.db2.gz SCMPZBAJIDHLDK-UHFFFAOYSA-N -1 3 158.128 0.729 10 0 ACAEHM O=C1CN(CC[C@H]2CCCO2)C(=O)[N-]1 83531509 573539127 /nfs/dbraw/zinc/53/91/27/573539127.db2.gz UHJIUNFLYXKFSN-SSDOTTSWSA-N -1 3 198.222 0.107 10 0 ACAEHM C[NH2+]CCCc1nc([O-])cc(=O)[n-]1 257829084 573539702 /nfs/dbraw/zinc/53/97/02/573539702.db2.gz ITEPVQOJKCKXJV-UHFFFAOYSA-N -1 3 183.211 0.040 10 0 ACAEHM Nc1c[nH]n(-c2ccccc2[O-])c1=O 107352553 573540150 /nfs/dbraw/zinc/54/01/50/573540150.db2.gz YDGGAYKHRAHOCA-UHFFFAOYSA-N -1 3 191.190 0.866 10 0 ACAEHM NCc1c[n-]n(-c2ccccc2)c1=O 107349788 573540176 /nfs/dbraw/zinc/54/01/76/573540176.db2.gz CKFAYLPIKKQOMN-MRVPVSSYSA-N -1 3 189.218 0.594 10 0 ACAEHM NCc1cn(-c2ccccc2)[n-]c1=O 107349792 573542974 /nfs/dbraw/zinc/54/29/74/573542974.db2.gz GWNQOUMHOCVPAD-UHFFFAOYSA-N -1 3 189.218 0.624 10 0 ACAEHM CSc1c2[n-]cnc2nc(=O)n1C 238434618 573543002 /nfs/dbraw/zinc/54/30/02/573543002.db2.gz XPSYFDAJLFYYLL-UHFFFAOYSA-N -1 3 196.235 0.379 10 0 ACAEHM NCc1c[n-]n(-c2ccccc2)c1=O 107349790 573544060 /nfs/dbraw/zinc/54/40/60/573544060.db2.gz CKFAYLPIKKQOMN-QMMMGPOBSA-N -1 3 189.218 0.594 10 0 ACAEHM Nc1nncc(-c2ccccc2[O-])n1 257825275 573544071 /nfs/dbraw/zinc/54/40/71/573544071.db2.gz HCYRSRNSQSINGH-UHFFFAOYSA-N -1 3 188.190 0.826 10 0 ACAEHM COc1[nH]ccc1[C@H](N)C(=O)[O-] 238436663 573545473 /nfs/dbraw/zinc/54/54/73/573545473.db2.gz YKGHXGNGWBIYOV-YFKPBYRVSA-N -1 3 170.168 0.108 10 0 ACAEHM Cc1nn(C(C)C)cc1[C@@H](N)C(=O)[O-] 107365393 573547028 /nfs/dbraw/zinc/54/70/28/573547028.db2.gz DKJUJGZEPBLJDD-MRVPVSSYSA-N -1 3 197.238 0.857 10 0 ACAEHM COc1[nH]ccc1[C@@H](N)C(=O)[O-] 238436456 573547492 /nfs/dbraw/zinc/54/74/92/573547492.db2.gz YKGHXGNGWBIYOV-RXMQYKEDSA-N -1 3 170.168 0.108 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](F)C1CCCC1 257825609 573548237 /nfs/dbraw/zinc/54/82/37/573548237.db2.gz HEQJKACCKJJGAG-BQBZGAKWSA-N -1 3 175.203 0.927 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](F)C1CCCC1 257825610 573548950 /nfs/dbraw/zinc/54/89/50/573548950.db2.gz HEQJKACCKJJGAG-NKWVEPMBSA-N -1 3 175.203 0.927 10 0 ACAEHM COCCCc1nc(C=O)cc(=O)[n-]1 308630758 573550657 /nfs/dbraw/zinc/55/06/57/573550657.db2.gz YUPLPVBKRSQSDE-UHFFFAOYSA-N -1 3 196.206 0.574 10 0 ACAEHM C[C@@](O)(CNCc1ccco1)C(=O)[O-] 130354257 573551151 /nfs/dbraw/zinc/55/11/51/573551151.db2.gz UPQOWTIYZGSFNP-SECBINFHSA-N -1 3 199.206 0.205 10 0 ACAEHM CC1=CC(=O)OC1[C@H](C)C(=O)[O-] 238437233 573552239 /nfs/dbraw/zinc/55/22/39/573552239.db2.gz XOJQZWJVIWWZFZ-FSPLSTOPSA-N -1 3 170.164 0.579 10 0 ACAEHM CCONCc1nc(C)cc(=O)[n-]1 393535253 573552254 /nfs/dbraw/zinc/55/22/54/573552254.db2.gz ICTXSIKCEPYOTN-UHFFFAOYSA-N -1 3 183.211 0.532 10 0 ACAEHM Cc1cc(=O)nc2n1[C@@H](C)C(=O)[N-]2 238436900 573552481 /nfs/dbraw/zinc/55/24/81/573552481.db2.gz SANCVPLCUIGXPX-YFKPBYRVSA-N -1 3 179.179 0.065 10 0 ACAEHM CN1CC[C@@H](C(F)(F)C(=O)[O-])C1 257830174 573552797 /nfs/dbraw/zinc/55/27/97/573552797.db2.gz JCZWYPBWBXCTMD-RXMQYKEDSA-N -1 3 179.166 0.658 10 0 ACAEHM CN1CC[C@H](C(F)(F)C(=O)[O-])C1 257830176 573553271 /nfs/dbraw/zinc/55/32/71/573553271.db2.gz JCZWYPBWBXCTMD-YFKPBYRVSA-N -1 3 179.166 0.658 10 0 ACAEHM C[C@H](N)c1ncc(C(=O)[O-])cc1F 238436876 573553551 /nfs/dbraw/zinc/55/35/51/573553551.db2.gz WONGFOPJENIFHT-BYPYZUCNSA-N -1 3 184.170 0.939 10 0 ACAEHM C[C@](O)(CNCc1ccco1)C(=O)[O-] 130354446 573553850 /nfs/dbraw/zinc/55/38/50/573553850.db2.gz UPQOWTIYZGSFNP-VIFPVBQESA-N -1 3 199.206 0.205 10 0 ACAEHM CNC(=O)c1c([O-])cccc1CN 95712062 573554268 /nfs/dbraw/zinc/55/42/68/573554268.db2.gz FRJIKYKNYYXHJY-UHFFFAOYSA-N -1 3 180.207 0.211 10 0 ACAEHM CNC(=O)c1c(N)cccc1[O-] 95712044 573555613 /nfs/dbraw/zinc/55/56/13/573555613.db2.gz GGKMXUBGJHLIOE-UHFFFAOYSA-N -1 3 166.180 0.334 10 0 ACAEHM C[C@@H](O)c1cccc([C@@H](N)C(=O)[O-])c1 259505280 573556552 /nfs/dbraw/zinc/55/65/52/573556552.db2.gz RIROYLUUZWXBSA-HZGVNTEJSA-N -1 3 195.218 0.824 10 0 ACAEHM C[C@@H](O)c1cccc([C@H](N)C(=O)[O-])c1 259505291 573556565 /nfs/dbraw/zinc/55/65/65/573556565.db2.gz RIROYLUUZWXBSA-MUWHJKNJSA-N -1 3 195.218 0.824 10 0 ACAEHM COc1nnc(OC)c2[n-]c(C)nc12 238438977 573556756 /nfs/dbraw/zinc/55/67/56/573556756.db2.gz NGAUVNLPRQLMNZ-UHFFFAOYSA-N -1 3 194.194 0.679 10 0 ACAEHM COc1n[n-]c(OC)c2nc(C)nc1-2 238438977 573556764 /nfs/dbraw/zinc/55/67/64/573556764.db2.gz NGAUVNLPRQLMNZ-UHFFFAOYSA-N -1 3 194.194 0.679 10 0 ACAEHM COc1nnc(OC)c2[n-]cnc12 238439027 573557474 /nfs/dbraw/zinc/55/74/74/573557474.db2.gz YPRISAQGCDVNMN-UHFFFAOYSA-N -1 3 180.167 0.370 10 0 ACAEHM COc1n[n-]c(OC)c2ncnc1-2 238439027 573557480 /nfs/dbraw/zinc/55/74/80/573557480.db2.gz YPRISAQGCDVNMN-UHFFFAOYSA-N -1 3 180.167 0.370 10 0 ACAEHM Cc1c2c([O-])ccc-2[nH]n1C 107397615 573557910 /nfs/dbraw/zinc/55/79/10/573557910.db2.gz QXLVCJKQWOFRGA-UHFFFAOYSA-N -1 3 150.181 0.857 10 0 ACAEHM C[C@H](O)c1cccc([C@@H](N)C(=O)[O-])c1 259505286 573557965 /nfs/dbraw/zinc/55/79/65/573557965.db2.gz RIROYLUUZWXBSA-IMTBSYHQSA-N -1 3 195.218 0.824 10 0 ACAEHM CC(C)n1c(CN)cnc1C(=O)[O-] 258060464 573558002 /nfs/dbraw/zinc/55/80/02/573558002.db2.gz GFNNZOHYLRGJGG-UHFFFAOYSA-N -1 3 183.211 0.621 10 0 ACAEHM CNCc1cnc(C(=O)[O-])n1C(C)C 258060590 573558151 /nfs/dbraw/zinc/55/81/51/573558151.db2.gz GGZOQMOUFBJDOF-UHFFFAOYSA-N -1 3 197.238 0.882 10 0 ACAEHM Cn1ccc(-c2nnc(Cl)[n-]2)n1 83575089 573558812 /nfs/dbraw/zinc/55/88/12/573558812.db2.gz PSSKYXUJIDODIA-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cn1ccc(-c2n[n-]c(Cl)n2)n1 83575089 573558819 /nfs/dbraw/zinc/55/88/19/573558819.db2.gz PSSKYXUJIDODIA-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cn1ccc(-c2nc(Cl)n[n-]2)n1 83575089 573558828 /nfs/dbraw/zinc/55/88/28/573558828.db2.gz PSSKYXUJIDODIA-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cc1c(N)[n-]n(CC(F)(F)F)c1=O 238439938 573558879 /nfs/dbraw/zinc/55/88/79/573558879.db2.gz PTHKEEQXCNPVAL-VKHMYHEASA-N -1 3 195.144 0.299 10 0 ACAEHM Cn1cc(-c2nnc(Cl)[n-]2)cn1 83575091 573559091 /nfs/dbraw/zinc/55/90/91/573559091.db2.gz QBTZCTBEFOYNCC-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cn1cc(-c2n[n-]c(Cl)n2)cn1 83575091 573559095 /nfs/dbraw/zinc/55/90/95/573559095.db2.gz QBTZCTBEFOYNCC-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cn1cc(-c2nc(Cl)n[n-]2)cn1 83575091 573559102 /nfs/dbraw/zinc/55/91/02/573559102.db2.gz QBTZCTBEFOYNCC-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cn1cc2c([O-])ccc-2[nH]1 107396163 573559205 /nfs/dbraw/zinc/55/92/05/573559205.db2.gz NDXUERIYGJDKIM-UHFFFAOYSA-N -1 3 136.154 0.549 10 0 ACAEHM O=Cc1c[nH]c(=O)cc1[O-] 95761694 573561604 /nfs/dbraw/zinc/56/16/04/573561604.db2.gz WXTBDRLXIYSSON-UHFFFAOYSA-N -1 3 139.110 0.305 10 0 ACAEHM Cc1nc(C(=O)[O-])c2n1CCC[C@@H]2N 258062023 573562537 /nfs/dbraw/zinc/56/25/37/573562537.db2.gz CAQIGTOUOBTJPM-LURJTMIESA-N -1 3 195.222 0.683 10 0 ACAEHM CN(C)CC1(N/C=C\C(=O)[O-])CCC1 393536003 573562679 /nfs/dbraw/zinc/56/26/79/573562679.db2.gz ZKJLFQOEJDRQEC-DAXSKMNVSA-N -1 3 198.266 0.659 10 0 ACAEHM O=C([O-])[C@]1(CC2CCC2)COCCN1 257831716 573563391 /nfs/dbraw/zinc/56/33/91/573563391.db2.gz HRADVNMDFYBPFA-JTQLQIEISA-N -1 3 199.250 0.620 10 0 ACAEHM CCC(=O)[N-]C(=O)c1ocnc1C 205900233 573563911 /nfs/dbraw/zinc/56/39/11/573563911.db2.gz XORCNSNSWOLTEP-UHFFFAOYSA-N -1 3 182.179 0.649 10 0 ACAEHM O=C([O-])[C@@]1(CC2CCC2)COCCN1 257831717 573564970 /nfs/dbraw/zinc/56/49/70/573564970.db2.gz HRADVNMDFYBPFA-SNVBAGLBSA-N -1 3 199.250 0.620 10 0 ACAEHM CC1(C)CN(CCC(=O)[O-])C1 86683073 573566571 /nfs/dbraw/zinc/56/65/71/573566571.db2.gz RCQRDDSIRPYXIG-UHFFFAOYSA-N -1 3 157.213 0.803 10 0 ACAEHM NC(=O)c1cc(Cl)cc(N)c1[O-] 145231174 573567075 /nfs/dbraw/zinc/56/70/75/573567075.db2.gz SUMMCLDJXFEBEA-UHFFFAOYSA-N -1 3 186.598 0.727 10 0 ACAEHM CCCC1CN(CC(=O)[O-])C1 86683057 573568100 /nfs/dbraw/zinc/56/81/00/573568100.db2.gz DDJIQRHCKINHOJ-UHFFFAOYSA-N -1 3 157.213 0.803 10 0 ACAEHM O=C([O-])CCN1CC2(CC2)C1 86683131 573569249 /nfs/dbraw/zinc/56/92/49/573569249.db2.gz ZOPNUSOJIHJRNF-UHFFFAOYSA-N -1 3 155.197 0.557 10 0 ACAEHM O=C([O-])CCN1CC2(CCC2)C1 86683090 573569267 /nfs/dbraw/zinc/56/92/67/573569267.db2.gz RTSYWLLZCMOPAS-UHFFFAOYSA-N -1 3 169.224 0.947 10 0 ACAEHM C[C@@H]1CCN1CCOCC(=O)[O-] 86687261 573572646 /nfs/dbraw/zinc/57/26/46/573572646.db2.gz QWSPDGHSTPZNLB-SSDOTTSWSA-N -1 3 173.212 0.182 10 0 ACAEHM N[C@@H](c1ccccc1F)[C@@H](N)C(=O)[O-] 259113218 573570862 /nfs/dbraw/zinc/57/08/62/573570862.db2.gz ACQJVSCQYIVOQE-JGVFFNPUSA-N -1 3 198.197 0.237 10 0 ACAEHM O=C([O-])[C@@H](O)CN1CC2(CCCC2)C1 86686667 573570999 /nfs/dbraw/zinc/57/09/99/573570999.db2.gz PBJGXOLQKDKSEY-QMMMGPOBSA-N -1 3 199.250 0.308 10 0 ACAEHM O=C([O-])[C@]1(N2CC3(CC3)C2)CCOC1 86685812 573571042 /nfs/dbraw/zinc/57/10/42/573571042.db2.gz BRSZHTPRBLAKRS-JTQLQIEISA-N -1 3 197.234 0.326 10 0 ACAEHM O=C([O-])[C@H]1COC[C@H]1N1CC2(CC2)C1 86686865 573571102 /nfs/dbraw/zinc/57/11/02/573571102.db2.gz YHVSCNVAMDHTIT-JGVFFNPUSA-N -1 3 197.234 0.182 10 0 ACAEHM C[C@](O)(CN1CC2(CCC2)C1)C(=O)[O-] 86686717 573571139 /nfs/dbraw/zinc/57/11/39/573571139.db2.gz XRDXALQSKKWBHB-VIFPVBQESA-N -1 3 199.250 0.308 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2cocc21 107403215 573571196 /nfs/dbraw/zinc/57/11/96/573571196.db2.gz BOWYAPHSORUNRQ-QMMMGPOBSA-N -1 3 167.164 0.464 10 0 ACAEHM O=C([O-])[C@@]1(N2CC3(CC3)C2)CCOC1 86685810 573572741 /nfs/dbraw/zinc/57/27/41/573572741.db2.gz BRSZHTPRBLAKRS-SNVBAGLBSA-N -1 3 197.234 0.326 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2c[nH]cc21 107402772 573571466 /nfs/dbraw/zinc/57/14/66/573571466.db2.gz DCAXGZPPMSBPMN-QMMMGPOBSA-N -1 3 166.180 0.200 10 0 ACAEHM CC1(C)CN([C@@H]2COC[C@H]2C(=O)[O-])C1 86686764 573571549 /nfs/dbraw/zinc/57/15/49/573571549.db2.gz OPSGGVDUMKKVBW-HTQZYQBOSA-N -1 3 199.250 0.428 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@H](N2CCOCC2)C1 86686563 573571588 /nfs/dbraw/zinc/57/15/88/573571588.db2.gz VHKBJFPSBBCZLS-RKDXNWHRSA-N -1 3 199.250 0.572 10 0 ACAEHM CC1CN([C@@H]2C=C[C@@H](C(=O)[O-])C2)C1 86687122 573571695 /nfs/dbraw/zinc/57/16/95/573571695.db2.gz RFKJREOHCHQWAV-RKDXNWHRSA-N -1 3 181.235 0.967 10 0 ACAEHM O=C([O-])[C@H]1CC[C@H](N2CCOCC2)C1 86686565 573571779 /nfs/dbraw/zinc/57/17/79/573571779.db2.gz VHKBJFPSBBCZLS-IUCAKERBSA-N -1 3 199.250 0.572 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@H](N2CCOCC2)C1 86686561 573571824 /nfs/dbraw/zinc/57/18/24/573571824.db2.gz VHKBJFPSBBCZLS-BDAKNGLRSA-N -1 3 199.250 0.572 10 0 ACAEHM CCC1CN([C@H]2COC[C@@H]2C(=O)[O-])C1 86686820 573571839 /nfs/dbraw/zinc/57/18/39/573571839.db2.gz GOWJOHNIWJCPDE-IUCAKERBSA-N -1 3 199.250 0.428 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](N)c1ccccc1F 259113222 573572780 /nfs/dbraw/zinc/57/27/80/573572780.db2.gz ACQJVSCQYIVOQE-YUMQZZPRSA-N -1 3 198.197 0.237 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](N)c1ccccc1F 259113219 573572115 /nfs/dbraw/zinc/57/21/15/573572115.db2.gz ACQJVSCQYIVOQE-SFYZADRCSA-N -1 3 198.197 0.237 10 0 ACAEHM CCC1CN([C@@H]2COC[C@H]2C(=O)[O-])C1 86686821 573572246 /nfs/dbraw/zinc/57/22/46/573572246.db2.gz GOWJOHNIWJCPDE-RKDXNWHRSA-N -1 3 199.250 0.428 10 0 ACAEHM CC1(C)CN(C[C@@](C)(O)C(=O)[O-])C1 86686703 573572445 /nfs/dbraw/zinc/57/24/45/573572445.db2.gz GQGOCODVQCPVRX-SECBINFHSA-N -1 3 187.239 0.164 10 0 ACAEHM CC1CN([C@H]2C=C[C@@H](C(=O)[O-])C2)C1 86687121 573572458 /nfs/dbraw/zinc/57/24/58/573572458.db2.gz RFKJREOHCHQWAV-BDAKNGLRSA-N -1 3 181.235 0.967 10 0 ACAEHM O=C([O-])[C@@H]1COC[C@@H]1N1CC2(CC2)C1 86686871 573572505 /nfs/dbraw/zinc/57/25/05/573572505.db2.gz YHVSCNVAMDHTIT-SFYZADRCSA-N -1 3 197.234 0.182 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](N)c1ccccc1F 259113215 573572522 /nfs/dbraw/zinc/57/25/22/573572522.db2.gz ACQJVSCQYIVOQE-HTQZYQBOSA-N -1 3 198.197 0.237 10 0 ACAEHM CCC1CN([C@@H]2COC[C@@H]2C(=O)[O-])C1 86686818 573572530 /nfs/dbraw/zinc/57/25/30/573572530.db2.gz GOWJOHNIWJCPDE-DTWKUNHWSA-N -1 3 199.250 0.428 10 0 ACAEHM CN[C@@H](/C=C/C(=O)[O-])c1ccncc1 259515097 573572573 /nfs/dbraw/zinc/57/25/73/573572573.db2.gz SYSNGYLHFYDYFN-HPOULIHZSA-N -1 3 192.218 0.983 10 0 ACAEHM O=C([O-])[C@H]1CC[C@@H](N2CCOCC2)C1 86686567 573572626 /nfs/dbraw/zinc/57/26/26/573572626.db2.gz VHKBJFPSBBCZLS-DTWKUNHWSA-N -1 3 199.250 0.572 10 0 ACAEHM CN[C@H](/C=C/C(=O)[O-])c1ccncc1 259515096 573572629 /nfs/dbraw/zinc/57/26/29/573572629.db2.gz SYSNGYLHFYDYFN-GKQMSVHHSA-N -1 3 192.218 0.983 10 0 ACAEHM O=C([O-])[C@@H]1COC[C@H]1N1CC2(CC2)C1 86686869 573572827 /nfs/dbraw/zinc/57/28/27/573572827.db2.gz YHVSCNVAMDHTIT-HTQZYQBOSA-N -1 3 197.234 0.182 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCc2occc21 107403219 573574781 /nfs/dbraw/zinc/57/47/81/573574781.db2.gz MOZVNWQANWXSEM-QMMMGPOBSA-N -1 3 167.164 0.464 10 0 ACAEHM NOCc1ccc([O-])cc1C=O 258064508 573573978 /nfs/dbraw/zinc/57/39/78/573573978.db2.gz TUSHJDRRRIDLRV-UHFFFAOYSA-N -1 3 167.164 0.595 10 0 ACAEHM Nc1c(OCC2CC2)nc[n-]c1=O 236362438 573574055 /nfs/dbraw/zinc/57/40/55/573574055.db2.gz BHDKZFOCPMXFRW-UHFFFAOYSA-N -1 3 181.195 0.141 10 0 ACAEHM CC1(C)CN([C@H]2COC[C@H]2C(=O)[O-])C1 86686766 573574231 /nfs/dbraw/zinc/57/42/31/573574231.db2.gz OPSGGVDUMKKVBW-SFYZADRCSA-N -1 3 199.250 0.428 10 0 ACAEHM CC1(C)CN([C@@]2(C(=O)[O-])CCOC2)C1 86685767 573574289 /nfs/dbraw/zinc/57/42/89/573574289.db2.gz WNEXHZHLXONEMY-JTQLQIEISA-N -1 3 199.250 0.572 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2occc21 107403221 573574738 /nfs/dbraw/zinc/57/47/38/573574738.db2.gz MOZVNWQANWXSEM-MRVPVSSYSA-N -1 3 167.164 0.464 10 0 ACAEHM Cc1c[nH]cc1[C@H](N)C(=O)[O-] 238444568 573576657 /nfs/dbraw/zinc/57/66/57/573576657.db2.gz CGGJWUOLWUGGLW-LURJTMIESA-N -1 3 154.169 0.408 10 0 ACAEHM O=C([O-])C[C@@H](O)CNc1ccncc1 258790093 573576647 /nfs/dbraw/zinc/57/66/47/573576647.db2.gz BSMVYIBVXNTOQM-MRVPVSSYSA-N -1 3 196.206 0.329 10 0 ACAEHM C[C@@]1(O)CCCN(C/C=C\C(=O)[O-])C1 308401573 573578377 /nfs/dbraw/zinc/57/83/77/573578377.db2.gz RRHZCQVIKLLOFB-WUWIAWFRSA-N -1 3 199.250 0.474 10 0 ACAEHM CN(Cc1n[n-]c(=O)s1)CC1CC1 308401768 573578780 /nfs/dbraw/zinc/57/87/80/573578780.db2.gz HKMHPFBGBNXNCQ-UHFFFAOYSA-N -1 3 199.279 0.673 10 0 ACAEHM CC(C)Cn1[n-]c2c(c1=O)CCNC2 257833032 573578824 /nfs/dbraw/zinc/57/88/24/573578824.db2.gz JXMZQBQGBDVAAQ-UHFFFAOYSA-N -1 3 195.266 0.890 10 0 ACAEHM COC1=C(OC(C)(C)C)C(=O)[N-]C1=O 238440778 573579293 /nfs/dbraw/zinc/57/92/93/573579293.db2.gz RJLMBAOZIYRSGV-UHFFFAOYSA-N -1 3 199.206 0.316 10 0 ACAEHM C[C@]1(O)CCCN(C/C=C\C(=O)[O-])C1 308401571 573579499 /nfs/dbraw/zinc/57/94/99/573579499.db2.gz RRHZCQVIKLLOFB-GQPNGRKGSA-N -1 3 199.250 0.474 10 0 ACAEHM CCc1nc([C@@H](N)CC(=O)[O-])[nH]c1C 258803504 573581090 /nfs/dbraw/zinc/58/10/90/573581090.db2.gz XCGALZHCUSXMDN-LURJTMIESA-N -1 3 197.238 0.755 10 0 ACAEHM CCc1[nH]c([C@@H](N)CC(=O)[O-])nc1C 258803504 573581097 /nfs/dbraw/zinc/58/10/97/573581097.db2.gz XCGALZHCUSXMDN-LURJTMIESA-N -1 3 197.238 0.755 10 0 ACAEHM C/C(C(=O)[O-])=C1\CCN(C)C1 86716787 573581835 /nfs/dbraw/zinc/58/18/35/573581835.db2.gz JVCKZKJXVQWVNI-SREVYHEPSA-N -1 3 155.197 0.723 10 0 ACAEHM O=C1N=NC(c2ccc(F)cn2)[N-]1 86708559 573584705 /nfs/dbraw/zinc/58/47/05/573584705.db2.gz LTVDPNRZAUJJCR-UHFFFAOYSA-N -1 3 180.142 0.711 10 0 ACAEHM COc1c[nH]c([C@H](N)C(=O)[O-])c1 238442683 573585440 /nfs/dbraw/zinc/58/54/40/573585440.db2.gz YJWZOCYGDVFTKR-LURJTMIESA-N -1 3 170.168 0.108 10 0 ACAEHM CN[C@H](/C=C/C(=O)[O-])c1cccnc1 259518520 573589880 /nfs/dbraw/zinc/58/98/80/573589880.db2.gz TZKFJMOZZOLSLM-XNPJLODASA-N -1 3 192.218 0.983 10 0 ACAEHM COC(=O)C=C[S-] 146295916 573591257 /nfs/dbraw/zinc/59/12/57/573591257.db2.gz CRIRCVFSGKYMIT-IHWYPQMZSA-N -1 3 118.157 0.603 10 0 ACAEHM CN(C)CCn1ncc([O-])c1Cl 258410279 573591244 /nfs/dbraw/zinc/59/12/44/573591244.db2.gz ITNZYYQXIWUDAC-UHFFFAOYSA-N -1 3 189.646 0.804 10 0 ACAEHM COc1c[nH]cc1[C@@H](N)C(=O)[O-] 238442904 573591542 /nfs/dbraw/zinc/59/15/42/573591542.db2.gz ZLSDWGJDFWEYSE-ZCFIWIBFSA-N -1 3 170.168 0.108 10 0 ACAEHM COc1ccc(C(=O)NC#N)cc1[O-] 86722927 573593792 /nfs/dbraw/zinc/59/37/92/573593792.db2.gz NXKXFOXUEZHRPB-UHFFFAOYSA-N -1 3 192.174 0.612 10 0 ACAEHM O=C([O-])[C@H]1CC[C@](O)(CN2CCC2)C1 257832814 573594742 /nfs/dbraw/zinc/59/47/42/573594742.db2.gz HXDOBEUXFLCLNO-WCBMZHEXSA-N -1 3 199.250 0.308 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](N)c1cccs1 259139316 573599941 /nfs/dbraw/zinc/59/99/41/573599941.db2.gz BBRHDDKOKNIVLH-NTSWFWBYSA-N -1 3 186.236 0.160 10 0 ACAEHM CCOC(=N)N1C(=N)[N-]C(=O)[C@H]1CC 308405450 573594813 /nfs/dbraw/zinc/59/48/13/573594813.db2.gz BODGAUZRTPWPHZ-RXMQYKEDSA-N -1 3 198.226 0.103 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@](O)(CN2CCC2)C1 257832812 573594830 /nfs/dbraw/zinc/59/48/30/573594830.db2.gz HXDOBEUXFLCLNO-PSASIEDQSA-N -1 3 199.250 0.308 10 0 ACAEHM CC(C)Nc1nc2c(c(=O)[n-]1)CNC2 259522497 573594987 /nfs/dbraw/zinc/59/49/87/573594987.db2.gz SYKVPWKLQOUZDI-UHFFFAOYSA-N -1 3 194.238 0.606 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2n1CCC2 82396645 573598857 /nfs/dbraw/zinc/59/88/57/573598857.db2.gz GAZDRXHSIHQJAA-MRVPVSSYSA-N -1 3 180.207 0.519 10 0 ACAEHM C[C@@H](N)c1cnc(C(=O)[O-])o1 259137829 573600118 /nfs/dbraw/zinc/60/01/18/573600118.db2.gz GKAHTXLEFBOARA-GSVOUGTGSA-N -1 3 156.141 0.393 10 0 ACAEHM O=c1[n-]c(CCO)nc2c1CCC2 257835672 573600295 /nfs/dbraw/zinc/60/02/95/573600295.db2.gz KWWCUVPXOGETTN-UHFFFAOYSA-N -1 3 180.207 0.206 10 0 ACAEHM C[C@@H](O)[C@H](C)c1c(N)[n-]n(C)c1=O 238445888 573600473 /nfs/dbraw/zinc/60/04/73/573600473.db2.gz ZXESKZOZMIPEFN-CRCLSJGQSA-N -1 3 185.227 0.192 10 0 ACAEHM N[C@H](c1cccs1)[C@@H](N)C(=O)[O-] 259139318 573600782 /nfs/dbraw/zinc/60/07/82/573600782.db2.gz BBRHDDKOKNIVLH-PHDIDXHHSA-N -1 3 186.236 0.160 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](N)c1cccs1 259139321 573601424 /nfs/dbraw/zinc/60/14/24/573601424.db2.gz BBRHDDKOKNIVLH-RITPCOANSA-N -1 3 186.236 0.160 10 0 ACAEHM C[C@H](N)c1cnc(C(=O)[O-])o1 259137849 573601439 /nfs/dbraw/zinc/60/14/39/573601439.db2.gz GKAHTXLEFBOARA-VKHMYHEASA-N -1 3 156.141 0.393 10 0 ACAEHM C[C@H](O)[C@@H](C)c1c(N)[n-]n(C)c1=O 238457046 573601669 /nfs/dbraw/zinc/60/16/69/573601669.db2.gz ZXESKZOZMIPEFN-UHNVWZDZSA-N -1 3 185.227 0.192 10 0 ACAEHM Cc1c(N)nc([C@H]2CCOC2)[n-]c1=O 83715970 573602857 /nfs/dbraw/zinc/60/28/57/573602857.db2.gz KMRJCJLUCGVSHP-LURJTMIESA-N -1 3 195.222 0.164 10 0 ACAEHM C[C@H](O)c1cc2c[n-]c(=O)nc2o1 238446234 573606257 /nfs/dbraw/zinc/60/62/57/573606257.db2.gz XVEPBBHFTJAUHC-BYPYZUCNSA-N -1 3 180.163 0.569 10 0 ACAEHM Cc1cc(=O)[n-]c(NCC=O)n1 238446769 573603183 /nfs/dbraw/zinc/60/31/83/573603183.db2.gz HEQUNFCWPMZEPS-NSCUHMNNSA-N -1 3 167.168 0.519 10 0 ACAEHM O=C([O-])[C@H]1NCCc2ccncc21 82397931 573604147 /nfs/dbraw/zinc/60/41/47/573604147.db2.gz YFTLAJMSDBMUHK-QMMMGPOBSA-N -1 3 178.191 0.353 10 0 ACAEHM C[C@@H](N)c1nc2ccoc2c(=O)[n-]1 82397363 573604228 /nfs/dbraw/zinc/60/42/28/573604228.db2.gz LDSZOINUKZYOEC-SCSAIBSYSA-N -1 3 179.179 0.536 10 0 ACAEHM CC(=O)[C@H](N)C[C@@H](C)C(=O)[O-] 238446369 573604951 /nfs/dbraw/zinc/60/49/51/573604951.db2.gz ISFKSCQTEQQGQV-INEUFUBQSA-N -1 3 159.185 0.014 10 0 ACAEHM Cc1ncc(C(N)=O)cc1[O-] 75539363 573605030 /nfs/dbraw/zinc/60/50/30/573605030.db2.gz YKLORIAFXLWYJI-UHFFFAOYSA-N -1 3 152.153 0.195 10 0 ACAEHM NCc1cc(=O)[n-]c([C@@H]2CCCO2)n1 83715444 573605663 /nfs/dbraw/zinc/60/56/63/573605663.db2.gz XURLDLKVPHQRLP-ZETCQYMHSA-N -1 3 195.222 0.080 10 0 ACAEHM CCC(=O)c1c[nH]c(=O)[n-]c1=O 113466072 573605917 /nfs/dbraw/zinc/60/59/17/573605917.db2.gz PKFFPKQOJWTEAJ-UHFFFAOYSA-N -1 3 168.152 0.481 10 0 ACAEHM CN(C(N)=O)c1ccccc1[O-] 75547104 573607549 /nfs/dbraw/zinc/60/75/49/573607549.db2.gz ADVQPQTYTQJSOE-UHFFFAOYSA-N -1 3 166.180 0.907 10 0 ACAEHM CN1CC[C@@H](c2cc(C(=O)[O-])no2)C1 257836907 573607595 /nfs/dbraw/zinc/60/75/95/573607595.db2.gz AQEWLQBQQFLGMI-ZCFIWIBFSA-N -1 3 196.206 0.792 10 0 ACAEHM O=Cc1c([O-])cccc1CCO 75547063 573607677 /nfs/dbraw/zinc/60/76/77/573607677.db2.gz LKGTTYIDWKCJHX-UHFFFAOYSA-N -1 3 166.176 0.740 10 0 ACAEHM C[C@H](C(=O)[O-])[C@H]1NCCS1 75544990 573607801 /nfs/dbraw/zinc/60/78/01/573607801.db2.gz CMVKHCRKBVUWBB-WHFBIAKZSA-N -1 3 161.226 0.370 10 0 ACAEHM CN1CC[C@H](c2cc(C(=O)[O-])no2)C1 257836905 573608134 /nfs/dbraw/zinc/60/81/34/573608134.db2.gz AQEWLQBQQFLGMI-LURJTMIESA-N -1 3 196.206 0.792 10 0 ACAEHM O=c1[n-]ccnc1Oc1cccnc1 236417026 573608835 /nfs/dbraw/zinc/60/88/35/573608835.db2.gz SCNQNBSXKCEWRT-UHFFFAOYSA-N -1 3 189.174 0.957 10 0 ACAEHM O=c1[n-]ccnc1OC[C@H]1CCCO1 236416952 573609056 /nfs/dbraw/zinc/60/90/56/573609056.db2.gz DUABQWKWDSIUIG-SSDOTTSWSA-N -1 3 196.206 0.328 10 0 ACAEHM Cc1cc(N)cc([C@@H](N)C(=O)[O-])c1 238448210 573609102 /nfs/dbraw/zinc/60/91/02/573609102.db2.gz YMRGAEUFRWXZJI-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM CCn1ccnc1NCCC(=O)[O-] 50607591 573609289 /nfs/dbraw/zinc/60/92/89/573609289.db2.gz NERYZPUYTAWZSW-UHFFFAOYSA-N -1 3 183.211 0.790 10 0 ACAEHM CN1CC[C@@H](c2oncc2C(=O)[O-])C1 257837316 573610496 /nfs/dbraw/zinc/61/04/96/573610496.db2.gz KYLVGFHTPICZPZ-ZCFIWIBFSA-N -1 3 196.206 0.792 10 0 ACAEHM O=c1[n-]ccnc1OC[C@@H]1CCOC1 236416938 573610723 /nfs/dbraw/zinc/61/07/23/573610723.db2.gz FSOLAWGQQJDINP-SSDOTTSWSA-N -1 3 196.206 0.185 10 0 ACAEHM CN1CC[C@H](c2oncc2C(=O)[O-])C1 257837315 573610764 /nfs/dbraw/zinc/61/07/64/573610764.db2.gz KYLVGFHTPICZPZ-LURJTMIESA-N -1 3 196.206 0.792 10 0 ACAEHM Cc1cc(N)cc([C@H](N)C(=O)[O-])c1 238448690 573610856 /nfs/dbraw/zinc/61/08/56/573610856.db2.gz YMRGAEUFRWXZJI-QMMMGPOBSA-N -1 3 180.207 0.662 10 0 ACAEHM CN1CC[C@H](C(=O)CCCC(=O)[O-])C1 259128297 573612040 /nfs/dbraw/zinc/61/20/40/573612040.db2.gz JGRGRQGLJPETBM-QMMMGPOBSA-N -1 3 199.250 0.762 10 0 ACAEHM CN1CC[C@@H](C(=O)CCCC(=O)[O-])C1 259128295 573612552 /nfs/dbraw/zinc/61/25/52/573612552.db2.gz JGRGRQGLJPETBM-MRVPVSSYSA-N -1 3 199.250 0.762 10 0 ACAEHM COc1c(O)cc2occ([O-])c2c1O 238449977 573614697 /nfs/dbraw/zinc/61/46/97/573614697.db2.gz HHHJEOMGWJJRAG-UHFFFAOYSA-N -1 3 196.158 0.682 10 0 ACAEHM O=c1cc(OC2CCOCC2)nc[n-]1 236411915 573614812 /nfs/dbraw/zinc/61/48/12/573614812.db2.gz KFPADHBFEFDPMN-UHFFFAOYSA-N -1 3 196.206 0.328 10 0 ACAEHM CC(=O)[C@@H](N)C[C@@H](C)C(=O)[O-] 238450645 573615515 /nfs/dbraw/zinc/61/55/15/573615515.db2.gz ISFKSCQTEQQGQV-XINAWCOVSA-N -1 3 159.185 0.014 10 0 ACAEHM O=C1CN(Cc2ccco2)C(=O)[N-]1 86784962 573620281 /nfs/dbraw/zinc/62/02/81/573620281.db2.gz XPSOIFIFRMFCNM-UHFFFAOYSA-N -1 3 180.163 0.331 10 0 ACAEHM O=C1CN(CCC2CC2)C(=O)[N-]1 86787987 573617437 /nfs/dbraw/zinc/61/74/37/573617437.db2.gz ZNAGAWRWMPTZDB-UHFFFAOYSA-N -1 3 168.196 0.338 10 0 ACAEHM C[C@](O)(NC1CCCCC1)C(=O)[O-] 238450436 573617817 /nfs/dbraw/zinc/61/78/17/573617817.db2.gz FGUZSDQTFXOMPS-SECBINFHSA-N -1 3 187.239 0.702 10 0 ACAEHM CC1(C)C[C@H]1N1CC(=O)[N-]C1=O 86786932 573617864 /nfs/dbraw/zinc/61/78/64/573617864.db2.gz PQJZOHJPASQGMP-RXMQYKEDSA-N -1 3 168.196 0.337 10 0 ACAEHM CC(C)[C@@H](C)N1CC(=O)[N-]C1=O 86784691 573617988 /nfs/dbraw/zinc/61/79/88/573617988.db2.gz NHVJHBRDWGKALI-ZCFIWIBFSA-N -1 3 170.212 0.583 10 0 ACAEHM CO[C@@H]1CCC[C@@H]1N1CC(=O)[N-]C1=O 86785911 573618114 /nfs/dbraw/zinc/61/81/14/573618114.db2.gz TXTUECHBVFWCBR-NKWVEPMBSA-N -1 3 198.222 0.106 10 0 ACAEHM C[C@H](c1ccco1)N1CC(=O)[N-]C1=O 86785568 573618140 /nfs/dbraw/zinc/61/81/40/573618140.db2.gz QJGNZAUDIFBJQN-ZCFIWIBFSA-N -1 3 194.190 0.892 10 0 ACAEHM C[C@@H](c1ccco1)N1CC(=O)[N-]C1=O 86785565 573618227 /nfs/dbraw/zinc/61/82/27/573618227.db2.gz QJGNZAUDIFBJQN-LURJTMIESA-N -1 3 194.190 0.892 10 0 ACAEHM CC[C@@H](C(C)C)N1CC(=O)[N-]C1=O 86786957 573618362 /nfs/dbraw/zinc/61/83/62/573618362.db2.gz UHGQXUPQHKKENS-ZETCQYMHSA-N -1 3 184.239 0.973 10 0 ACAEHM O=C1CN(CC2CCC2)C(=O)[N-]1 86785409 573618425 /nfs/dbraw/zinc/61/84/25/573618425.db2.gz YFVNUMUUVBBDET-UHFFFAOYSA-N -1 3 168.196 0.338 10 0 ACAEHM C[C@@](O)(c1ccccc1)[C@@H](N)C(=O)[O-] 238450845 573618430 /nfs/dbraw/zinc/61/84/30/573618430.db2.gz AZRLKEYYSZJCPP-WCBMZHEXSA-N -1 3 195.218 0.306 10 0 ACAEHM C[C@H]([C@H]1CCCO1)N1CC(=O)[N-]C1=O 86785637 573618575 /nfs/dbraw/zinc/61/85/75/573618575.db2.gz NVHFDGDDSYEDNA-RNFRBKRXSA-N -1 3 198.222 0.106 10 0 ACAEHM C[C@H]1CCC[C@@H]1N1CC(=O)[N-]C1=O 86786302 573618729 /nfs/dbraw/zinc/61/87/29/573618729.db2.gz ILSYORONTNXLJK-BQBZGAKWSA-N -1 3 182.223 0.727 10 0 ACAEHM CC[C@H](C(C)C)N1CC(=O)[N-]C1=O 86786960 573618875 /nfs/dbraw/zinc/61/88/75/573618875.db2.gz UHGQXUPQHKKENS-SSDOTTSWSA-N -1 3 184.239 0.973 10 0 ACAEHM C[C@H](CC1CC1)N1CC(=O)[N-]C1=O 86786270 573618979 /nfs/dbraw/zinc/61/89/79/573618979.db2.gz XCDCOLPAPZCYBK-ZCFIWIBFSA-N -1 3 182.223 0.727 10 0 ACAEHM O=C1CN(C[C@@H]2CCCCO2)C(=O)[N-]1 86786764 573619021 /nfs/dbraw/zinc/61/90/21/573619021.db2.gz PVMGCORZHUUFFU-ZETCQYMHSA-N -1 3 198.222 0.107 10 0 ACAEHM O=C1CN(Cc2cscn2)C(=O)[N-]1 86786189 573619171 /nfs/dbraw/zinc/61/91/71/573619171.db2.gz XXRCUGPRUSQNPF-UHFFFAOYSA-N -1 3 197.219 0.195 10 0 ACAEHM C[C@@H]1CCC[C@@H]1N1CC(=O)[N-]C1=O 86786300 573619198 /nfs/dbraw/zinc/61/91/98/573619198.db2.gz ILSYORONTNXLJK-RQJHMYQMSA-N -1 3 182.223 0.727 10 0 ACAEHM O=C1CN(C2CCC2)C(=O)[N-]1 86786052 573619288 /nfs/dbraw/zinc/61/92/88/573619288.db2.gz WIGYMCVTQAODQO-UHFFFAOYSA-N -1 3 154.169 0.091 10 0 ACAEHM C[C@@H](Oc1ccc(CN)nc1)C(=O)[O-] 86789716 573619309 /nfs/dbraw/zinc/61/93/09/573619309.db2.gz DVZKSFRJJLDLAH-ZCFIWIBFSA-N -1 3 196.206 0.392 10 0 ACAEHM CC(C)[C@H](C)CN1CC(=O)[N-]C1=O 86787792 573619485 /nfs/dbraw/zinc/61/94/85/573619485.db2.gz ABAVRCZNKXNMDS-SSDOTTSWSA-N -1 3 184.239 0.830 10 0 ACAEHM CO[C@H]1CCC[C@H]1N1CC(=O)[N-]C1=O 86785919 573619641 /nfs/dbraw/zinc/61/96/41/573619641.db2.gz TXTUECHBVFWCBR-RQJHMYQMSA-N -1 3 198.222 0.106 10 0 ACAEHM O=C1CN(Cc2nccs2)C(=O)[N-]1 86787128 573620263 /nfs/dbraw/zinc/62/02/63/573620263.db2.gz AOTGPNAHLMUBOH-UHFFFAOYSA-N -1 3 197.219 0.195 10 0 ACAEHM Cc1ccc(CN2CC(=O)[N-]C2=O)o1 86785931 573619857 /nfs/dbraw/zinc/61/98/57/573619857.db2.gz AFWUTCWPNGPYQB-UHFFFAOYSA-N -1 3 194.190 0.640 10 0 ACAEHM O=C1CN(CCC(F)(F)F)C(=O)[N-]1 86786669 573619905 /nfs/dbraw/zinc/61/99/05/573619905.db2.gz VGVUNQYROIYDJM-UHFFFAOYSA-N -1 3 196.128 0.491 10 0 ACAEHM [O-]c1ccc(CNC2CC(O)C2)nc1 86792071 573619969 /nfs/dbraw/zinc/61/99/69/573619969.db2.gz BDVUPJDKDNORTR-UHFFFAOYSA-N -1 3 194.234 0.400 10 0 ACAEHM O=C1CN([C@H]2CC=CCC2)C(=O)[N-]1 86788015 573620085 /nfs/dbraw/zinc/62/00/85/573620085.db2.gz WOOLIMLLXAGKFY-ZETCQYMHSA-N -1 3 180.207 0.647 10 0 ACAEHM O=C1CN([C@@H]2CC=CCC2)C(=O)[N-]1 86788013 573620361 /nfs/dbraw/zinc/62/03/61/573620361.db2.gz WOOLIMLLXAGKFY-SSDOTTSWSA-N -1 3 180.207 0.647 10 0 ACAEHM C[C@@H]1CC[C@H](N2CC(=O)[N-]C2=O)[C@@H]1C 86787887 573620587 /nfs/dbraw/zinc/62/05/87/573620587.db2.gz SHHCGQRYKXCUNX-PRJMDXOYSA-N -1 3 196.250 0.973 10 0 ACAEHM CC1(C)C(N2CC(=O)[N-]C2=O)C1(C)C 86788096 573620595 /nfs/dbraw/zinc/62/05/95/573620595.db2.gz VVEWANHBPIHTKQ-UHFFFAOYSA-N -1 3 196.250 0.973 10 0 ACAEHM Cc1cc(CN2CC(=O)[N-]C2=O)no1 86786800 573620628 /nfs/dbraw/zinc/62/06/28/573620628.db2.gz GIWIDHWCMFAXIF-UHFFFAOYSA-N -1 3 195.178 0.035 10 0 ACAEHM O=C1CN(C[C@H]2CC=CCC2)C(=O)[N-]1 86787252 573620735 /nfs/dbraw/zinc/62/07/35/573620735.db2.gz KPNDDENICMVTSB-QMMMGPOBSA-N -1 3 194.234 0.895 10 0 ACAEHM O=C1CN(c2cccnc2)C(=O)[N-]1 86784775 573620806 /nfs/dbraw/zinc/62/08/06/573620806.db2.gz KVDHRCFXUOPSPW-UHFFFAOYSA-N -1 3 177.163 0.138 10 0 ACAEHM C[C@@H]([C@H]1CCCO1)N1CC(=O)[N-]C1=O 86785635 573620953 /nfs/dbraw/zinc/62/09/53/573620953.db2.gz NVHFDGDDSYEDNA-NKWVEPMBSA-N -1 3 198.222 0.106 10 0 ACAEHM CC[C@@H](C)[C@H](C)N1CC(=O)[N-]C1=O 86786889 573620997 /nfs/dbraw/zinc/62/09/97/573620997.db2.gz PVTNHQYXPVTDJZ-RQJHMYQMSA-N -1 3 184.239 0.973 10 0 ACAEHM C[C@@H]1CC[C@@H](N2CC(=O)[N-]C2=O)[C@@H]1C 86787892 573621007 /nfs/dbraw/zinc/62/10/07/573621007.db2.gz SHHCGQRYKXCUNX-BWZBUEFSSA-N -1 3 196.250 0.973 10 0 ACAEHM Cc1cc(CN2CC(=O)[N-]C2=O)on1 86787419 573621035 /nfs/dbraw/zinc/62/10/35/573621035.db2.gz MFSYVHKOVCDQTD-UHFFFAOYSA-N -1 3 195.178 0.035 10 0 ACAEHM C[C@H](C1CC1)N1CC(=O)[N-]C1=O 86785602 573621072 /nfs/dbraw/zinc/62/10/72/573621072.db2.gz KSPSRCGGXFBUAJ-RXMQYKEDSA-N -1 3 168.196 0.337 10 0 ACAEHM CC[C@H](C)[C@H](C)N1CC(=O)[N-]C1=O 86786891 573621457 /nfs/dbraw/zinc/62/14/57/573621457.db2.gz PVTNHQYXPVTDJZ-BQBZGAKWSA-N -1 3 184.239 0.973 10 0 ACAEHM O=C1CN(C(C2CC2)C2CC2)C(=O)[N-]1 86787550 573621172 /nfs/dbraw/zinc/62/11/72/573621172.db2.gz LBWKCMZQBSOFHO-UHFFFAOYSA-N -1 3 194.234 0.727 10 0 ACAEHM C[C@H]1CCC[C@H]1N1CC(=O)[N-]C1=O 86786309 573621209 /nfs/dbraw/zinc/62/12/09/573621209.db2.gz ILSYORONTNXLJK-NKWVEPMBSA-N -1 3 182.223 0.727 10 0 ACAEHM C[C@@H](C1CC1)N1CC(=O)[N-]C1=O 86785600 573621284 /nfs/dbraw/zinc/62/12/84/573621284.db2.gz KSPSRCGGXFBUAJ-YFKPBYRVSA-N -1 3 168.196 0.337 10 0 ACAEHM CO[C@@H]1CCC[C@H]1N1CC(=O)[N-]C1=O 86785918 573621411 /nfs/dbraw/zinc/62/14/11/573621411.db2.gz TXTUECHBVFWCBR-RNFRBKRXSA-N -1 3 198.222 0.106 10 0 ACAEHM N[C@H]1[C@@H](C(=O)[O-])CCC1(F)F 142801235 573623527 /nfs/dbraw/zinc/62/35/27/573623527.db2.gz CIXJEPUBSBZRTA-IMJSIDKUSA-N -1 3 165.139 0.444 10 0 ACAEHM C[C@H]1C[C@H]2CCC([O-])=C1C(=O)O2 238452704 573623631 /nfs/dbraw/zinc/62/36/31/573623631.db2.gz XOFFETIFUWOWSU-SHYZEUOFSA-N -1 3 168.192 0.917 10 0 ACAEHM C[C@@](O)(c1ccccc1)[C@H](N)C(=O)[O-] 238451455 573623854 /nfs/dbraw/zinc/62/38/54/573623854.db2.gz AZRLKEYYSZJCPP-PSASIEDQSA-N -1 3 195.218 0.306 10 0 ACAEHM N[C@H](/C=C/c1ccccc1O)C(=O)[O-] 257837920 573624082 /nfs/dbraw/zinc/62/40/82/573624082.db2.gz LDOXJHNMHSKEMC-HQZHTGGTSA-N -1 3 193.202 0.817 10 0 ACAEHM C[C@H]1CCC[C@@H]1OC([O-])=NC(N)=O 238452826 573624648 /nfs/dbraw/zinc/62/46/48/573624648.db2.gz BPCJIKDOMBNFDI-WDSKDSINSA-N -1 3 186.211 0.980 10 0 ACAEHM C[C@H]1CCC[C@@H]1OC(=O)N=C(N)[O-] 238452826 573624655 /nfs/dbraw/zinc/62/46/55/573624655.db2.gz BPCJIKDOMBNFDI-WDSKDSINSA-N -1 3 186.211 0.980 10 0 ACAEHM C[C@H]1CCC[C@@H]1OC(=O)[N-]C(N)=O 238452826 573624661 /nfs/dbraw/zinc/62/46/61/573624661.db2.gz BPCJIKDOMBNFDI-WDSKDSINSA-N -1 3 186.211 0.980 10 0 ACAEHM C[C@@]([NH3+])(Cc1ccc([O-])cn1)C(=O)[O-] 238454386 573626694 /nfs/dbraw/zinc/62/66/94/573626694.db2.gz GDWNDZMLBLLYKN-SECBINFHSA-N -1 3 196.206 0.132 10 0 ACAEHM O=Cc1n[nH]nc1-c1ccc([O-])cc1 257834215 573626313 /nfs/dbraw/zinc/62/63/13/573626313.db2.gz KJRLHSMHEGAWIC-UHFFFAOYSA-N -1 3 189.174 0.990 10 0 ACAEHM CCC(N)(CC)c1n[nH]c(=O)[n-]1 86812210 573630630 /nfs/dbraw/zinc/63/06/30/573630630.db2.gz NDJIUEYOHMWRID-UHFFFAOYSA-N -1 3 170.216 0.072 10 0 ACAEHM Cc1c[n-]n2c(=O)c(CN)cnc12 259535371 573630776 /nfs/dbraw/zinc/63/07/76/573630776.db2.gz BIZVNPBGKVIZTC-UHFFFAOYSA-N -1 3 178.195 0.202 10 0 ACAEHM CN(CC(=O)[O-])C1=NCCCS1 75578726 573630932 /nfs/dbraw/zinc/63/09/32/573630932.db2.gz LDKIWUBIAIEDHN-UHFFFAOYSA-N -1 3 188.252 0.496 10 0 ACAEHM Cc1nc2ccc([O-])cc2c(=O)n1C 75579599 573631059 /nfs/dbraw/zinc/63/10/59/573631059.db2.gz WIZVXZXQHCVZKA-UHFFFAOYSA-N -1 3 190.202 0.948 10 0 ACAEHM NN=c1[nH]cc(C(=O)[O-])cc1Cl 96570064 573633536 /nfs/dbraw/zinc/63/35/36/573633536.db2.gz HCNVCNFIJRKLKF-UHFFFAOYSA-N -1 3 187.586 0.719 10 0 ACAEHM NNc1ncc(C(=O)[O-])cc1Cl 96570064 573633541 /nfs/dbraw/zinc/63/35/41/573633541.db2.gz HCNVCNFIJRKLKF-UHFFFAOYSA-N -1 3 187.586 0.719 10 0 ACAEHM O=Cc1nnc([C@H]2CCCCO2)[n-]1 259538364 573633722 /nfs/dbraw/zinc/63/37/22/573633722.db2.gz BOEDWSWHRCKGIQ-ZCFIWIBFSA-N -1 3 181.195 0.859 10 0 ACAEHM O=Cc1nc([C@H]2CCCCO2)n[n-]1 259538364 573633728 /nfs/dbraw/zinc/63/37/28/573633728.db2.gz BOEDWSWHRCKGIQ-ZCFIWIBFSA-N -1 3 181.195 0.859 10 0 ACAEHM O=Cc1n[n-]c([C@H]2CCCCO2)n1 259538364 573633734 /nfs/dbraw/zinc/63/37/34/573633734.db2.gz BOEDWSWHRCKGIQ-ZCFIWIBFSA-N -1 3 181.195 0.859 10 0 ACAEHM Cc1nc(CC(=O)[O-])sc1CN 259535640 573634250 /nfs/dbraw/zinc/63/42/50/573634250.db2.gz BLCCRBUVUZXHQT-UHFFFAOYSA-N -1 3 186.236 0.537 10 0 ACAEHM O=Cc1nnc([C@@H]2CCCCO2)[n-]1 259538356 573635217 /nfs/dbraw/zinc/63/52/17/573635217.db2.gz BOEDWSWHRCKGIQ-LURJTMIESA-N -1 3 181.195 0.859 10 0 ACAEHM O=Cc1nc([C@@H]2CCCCO2)n[n-]1 259538356 573635221 /nfs/dbraw/zinc/63/52/21/573635221.db2.gz BOEDWSWHRCKGIQ-LURJTMIESA-N -1 3 181.195 0.859 10 0 ACAEHM O=Cc1n[n-]c([C@@H]2CCCCO2)n1 259538356 573635225 /nfs/dbraw/zinc/63/52/25/573635225.db2.gz BOEDWSWHRCKGIQ-LURJTMIESA-N -1 3 181.195 0.859 10 0 ACAEHM N[C@@H](COc1ccc(O)cc1)C(=O)[O-] 257835002 573635303 /nfs/dbraw/zinc/63/53/03/573635303.db2.gz KLWLBJMNELVKCQ-QMMMGPOBSA-N -1 3 197.190 0.183 10 0 ACAEHM C[C@H](O)c1ccccc1[C@H](N)C(=O)[O-] 259538427 573635375 /nfs/dbraw/zinc/63/53/75/573635375.db2.gz UTZRIZVOMRRORB-RCOVLWMOSA-N -1 3 195.218 0.824 10 0 ACAEHM C[C@]1(C(=O)[O-])CCNC[C@H]1F 238460528 573635392 /nfs/dbraw/zinc/63/53/92/573635392.db2.gz IBQYFZXBBRPEOM-VDTYLAMSSA-N -1 3 161.176 0.409 10 0 ACAEHM CC(C)(C)n1[n-]c(CN)cc1=O 258522798 573636692 /nfs/dbraw/zinc/63/66/92/573636692.db2.gz MLKYHKAMEAAQIQ-UHFFFAOYSA-N -1 3 169.228 0.390 10 0 ACAEHM C[C@@H](O)c1ccccc1[C@H](N)C(=O)[O-] 259538423 573637081 /nfs/dbraw/zinc/63/70/81/573637081.db2.gz UTZRIZVOMRRORB-MUWHJKNJSA-N -1 3 195.218 0.824 10 0 ACAEHM CC(C)NCc1ncc(C(=O)[O-])n1C 257845660 573641633 /nfs/dbraw/zinc/64/16/33/573641633.db2.gz AERSGPOYZKFPFP-UHFFFAOYSA-N -1 3 197.238 0.616 10 0 ACAEHM CN[C@@H](C)c1nc2c(c(=O)[n-]1)CCC2 257838731 573642389 /nfs/dbraw/zinc/64/23/89/573642389.db2.gz LMOUSQOBSIBQLF-LURJTMIESA-N -1 3 193.250 0.951 10 0 ACAEHM C[C@@H]1C[C@@H]1c1nc(N)cc(=O)[n-]1 83805901 573643680 /nfs/dbraw/zinc/64/36/80/573643680.db2.gz PSXZWIWSNUIJJP-UHNVWZDZSA-N -1 3 165.196 0.476 10 0 ACAEHM CC(=O)[N-]C1=N[C@H](C)C(=S)S1 238463765 573643694 /nfs/dbraw/zinc/64/36/94/573643694.db2.gz MUEHQVJDJBGBQG-GSVOUGTGSA-N -1 3 188.277 0.941 10 0 ACAEHM C[C@H]1C[C@@H]1c1nc(N)cc(=O)[n-]1 83805903 573643999 /nfs/dbraw/zinc/64/39/99/573643999.db2.gz PSXZWIWSNUIJJP-WHFBIAKZSA-N -1 3 165.196 0.476 10 0 ACAEHM CN(C)CCc1ncoc1CC(=O)[O-] 75600649 573644096 /nfs/dbraw/zinc/64/40/96/573644096.db2.gz ZHXPLLDXHOZLFP-UHFFFAOYSA-N -1 3 198.222 0.406 10 0 ACAEHM CC(=O)[N-]C1=N[C@H](C)C(=O)S1 238463743 573644581 /nfs/dbraw/zinc/64/45/81/573644581.db2.gz ZIXVEKLHPQJBCQ-GSVOUGTGSA-N -1 3 172.209 0.140 10 0 ACAEHM C[C@@H]1COC[C@@H]1N1CC(C)(C(=O)[O-])C1 687971225 573644735 /nfs/dbraw/zinc/64/47/35/573644735.db2.gz GKKKFEXMDWXMOQ-SFYZADRCSA-N -1 3 199.250 0.428 10 0 ACAEHM Cc1c(N)nc([C@H]2C[C@H]2C)[n-]c1=O 83805915 573644798 /nfs/dbraw/zinc/64/47/98/573644798.db2.gz ZGHZHOWUENLFKJ-XINAWCOVSA-N -1 3 179.223 0.784 10 0 ACAEHM Cc1c(N)nc([C@@H]2C[C@@H]2C)[n-]c1=O 83805910 573645188 /nfs/dbraw/zinc/64/51/88/573645188.db2.gz ZGHZHOWUENLFKJ-UJURSFKZSA-N -1 3 179.223 0.784 10 0 ACAEHM CN[C@H](C)c1nc2c(c(=O)[n-]1)CCC2 257838733 573645297 /nfs/dbraw/zinc/64/52/97/573645297.db2.gz LMOUSQOBSIBQLF-ZCFIWIBFSA-N -1 3 193.250 0.951 10 0 ACAEHM C[C@@H]1C[C@H]1c1nc(N)cc(=O)[n-]1 83805905 573645669 /nfs/dbraw/zinc/64/56/69/573645669.db2.gz PSXZWIWSNUIJJP-RFZPGFLSSA-N -1 3 165.196 0.476 10 0 ACAEHM N[C@@H](/C=C/C(=O)[O-])c1cccnc1 259540406 573646468 /nfs/dbraw/zinc/64/64/68/573646468.db2.gz UBNHHNRSAZZFCH-RTMURIBGSA-N -1 3 178.191 0.722 10 0 ACAEHM C[C@H]1C[C@H]1c1nc(N)cc(=O)[n-]1 83805908 573646609 /nfs/dbraw/zinc/64/66/09/573646609.db2.gz PSXZWIWSNUIJJP-CRCLSJGQSA-N -1 3 165.196 0.476 10 0 ACAEHM C[C@H](N)c1ncc([O-])cn1 82410523 573646780 /nfs/dbraw/zinc/64/67/80/573646780.db2.gz REHMXGGVSQIIHS-BYPYZUCNSA-N -1 3 139.158 0.202 10 0 ACAEHM Cc1c(N)nc([C@@H]2C[C@H]2C)[n-]c1=O 83805913 573646906 /nfs/dbraw/zinc/64/69/06/573646906.db2.gz ZGHZHOWUENLFKJ-INEUFUBQSA-N -1 3 179.223 0.784 10 0 ACAEHM C[C@H]1COC[C@H]1N1CC(C)(C(=O)[O-])C1 687971219 573647042 /nfs/dbraw/zinc/64/70/42/573647042.db2.gz GKKKFEXMDWXMOQ-JGVFFNPUSA-N -1 3 199.250 0.428 10 0 ACAEHM CCCc1nc(C(=O)[O-])c(CN)[nH]1 258075164 573648604 /nfs/dbraw/zinc/64/86/04/573648604.db2.gz HUFWNFYHXHBINC-UHFFFAOYSA-N -1 3 183.211 0.519 10 0 ACAEHM O=C([O-])[C@H]1COC[C@@H](C2CCCC2)N1 257840901 573648320 /nfs/dbraw/zinc/64/83/20/573648320.db2.gz JYRREWSKIDHPKQ-DTWKUNHWSA-N -1 3 199.250 0.618 10 0 ACAEHM NCc1[n-]c(=O)nc2cc(F)ccc12 257839863 573648343 /nfs/dbraw/zinc/64/83/43/573648343.db2.gz LUUIBTHXPHPXIE-UHFFFAOYSA-N -1 3 193.181 0.933 10 0 ACAEHM C[C@@H](N)c1ncc([O-])cn1 82410524 573649759 /nfs/dbraw/zinc/64/97/59/573649759.db2.gz REHMXGGVSQIIHS-SCSAIBSYSA-N -1 3 139.158 0.202 10 0 ACAEHM CN[C@H](C)C1=N[C@@H](C(=O)[O-])CS1 257839849 573650046 /nfs/dbraw/zinc/65/00/46/573650046.db2.gz LUFNFGVOWQVMTB-RFZPGFLSSA-N -1 3 188.252 0.193 10 0 ACAEHM N[C@H](/C=C/C(=O)[O-])c1cccnc1 259540404 573650081 /nfs/dbraw/zinc/65/00/81/573650081.db2.gz UBNHHNRSAZZFCH-MPJRPATESA-N -1 3 178.191 0.722 10 0 ACAEHM CN[C@H](C)C1=N[C@H](C(=O)[O-])CS1 257839850 573650439 /nfs/dbraw/zinc/65/04/39/573650439.db2.gz LUFNFGVOWQVMTB-UHNVWZDZSA-N -1 3 188.252 0.193 10 0 ACAEHM O=Cc1nn[n-]c1-c1ccco1 75617497 573651395 /nfs/dbraw/zinc/65/13/95/573651395.db2.gz FYGQTBZOKSTFAU-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM O=Cc1[n-]nnc1-c1ccco1 75617497 573651397 /nfs/dbraw/zinc/65/13/97/573651397.db2.gz FYGQTBZOKSTFAU-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM COc1nc(CCCO)[n-]c(=O)c1C 257840369 573650822 /nfs/dbraw/zinc/65/08/22/573650822.db2.gz JSTUGVREYNOHGE-UHFFFAOYSA-N -1 3 198.222 0.424 10 0 ACAEHM CNc1cc(NCC(=O)[O-])nc(C)n1 258838274 573650922 /nfs/dbraw/zinc/65/09/22/573650922.db2.gz AGMSKYQUTSHHPG-UHFFFAOYSA-N -1 3 196.210 0.323 10 0 ACAEHM Cc1ccc(-c2n[n-]nc2C=O)nc1 75616944 573651139 /nfs/dbraw/zinc/65/11/39/573651139.db2.gz JNISOVDDBJPRNO-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM O=Cc1n[n-]nc1-c1ccco1 75617497 573651404 /nfs/dbraw/zinc/65/14/04/573651404.db2.gz FYGQTBZOKSTFAU-UHFFFAOYSA-N -1 3 163.136 0.877 10 0 ACAEHM O=C([O-])c1occc1N1CCNCC1 75624497 573652759 /nfs/dbraw/zinc/65/27/59/573652759.db2.gz TXTYFLQAYPFSTD-UHFFFAOYSA-N -1 3 196.206 0.387 10 0 ACAEHM C[C@@H](N)c1nc2c(c(=O)[n-]1)CCOC2 257842164 573654016 /nfs/dbraw/zinc/65/40/16/573654016.db2.gz MOQRCFJGBLMOPB-RXMQYKEDSA-N -1 3 195.222 0.275 10 0 ACAEHM C[C@H]1C[C@H](N)c2nc(C(=O)[O-])cn2C1 107827145 573657960 /nfs/dbraw/zinc/65/79/60/573657960.db2.gz FGUZLBSJBFUUHA-WDSKDSINSA-N -1 3 195.222 0.621 10 0 ACAEHM N[C@@H]1CCCn2cc(CC(=O)[O-])nc21 107826662 573660108 /nfs/dbraw/zinc/66/01/08/573660108.db2.gz SMNFMJAJMDCKKW-SSDOTTSWSA-N -1 3 195.222 0.304 10 0 ACAEHM N[C@H]1CCCn2cc(CC(=O)[O-])nc21 107826660 573660256 /nfs/dbraw/zinc/66/02/56/573660256.db2.gz SMNFMJAJMDCKKW-ZETCQYMHSA-N -1 3 195.222 0.304 10 0 ACAEHM Cc1ncc(CN)c(C(=O)[O-])c1O 238471682 573661911 /nfs/dbraw/zinc/66/19/11/573661911.db2.gz XYHQVVZKOAGJKR-UHFFFAOYSA-N -1 3 182.179 0.253 10 0 ACAEHM CC(=O)[N-]C1=N[C@@H](C)C(=O)S1 238472927 573661124 /nfs/dbraw/zinc/66/11/24/573661124.db2.gz ZIXVEKLHPQJBCQ-VKHMYHEASA-N -1 3 172.209 0.140 10 0 ACAEHM [O-]c1ccc2c(c1F)[C@@H](CO)NCC2 75643942 573661258 /nfs/dbraw/zinc/66/12/58/573661258.db2.gz WBSYOOBLRIHNMF-SSDOTTSWSA-N -1 3 197.209 0.710 10 0 ACAEHM N[C@H]1CCCn2cc(C(=O)[O-])nc21 107826655 573661290 /nfs/dbraw/zinc/66/12/90/573661290.db2.gz FTOBKERSUIWWTG-YFKPBYRVSA-N -1 3 181.195 0.375 10 0 ACAEHM C[C@H]1C[C@@H](N)c2nc(C(=O)[O-])cn2C1 107827151 573661372 /nfs/dbraw/zinc/66/13/72/573661372.db2.gz FGUZLBSJBFUUHA-NTSWFWBYSA-N -1 3 195.222 0.621 10 0 ACAEHM N[C@@H]1C[C@@H](F)Cn2cc(C(=O)[O-])nc21 107823164 573662375 /nfs/dbraw/zinc/66/23/75/573662375.db2.gz ISIZFEIRYMQLCU-RFZPGFLSSA-N -1 3 199.185 0.323 10 0 ACAEHM CCCNc1cc(=O)[n-]c(C)n1 83823875 573666021 /nfs/dbraw/zinc/66/60/21/573666021.db2.gz CQGNDEPGSLMSDA-UHFFFAOYSA-N -1 3 167.212 0.900 10 0 ACAEHM [O-]c1ccc2c(c1F)[C@H](CO)NCC2 75643944 573666322 /nfs/dbraw/zinc/66/63/22/573666322.db2.gz WBSYOOBLRIHNMF-ZETCQYMHSA-N -1 3 197.209 0.710 10 0 ACAEHM C[C@@H]1Nc2nc[n-]c(=O)c2N[C@H]1C 144620140 573666340 /nfs/dbraw/zinc/66/63/40/573666340.db2.gz PLTWQEOGSOECQD-WHFBIAKZSA-N -1 3 180.211 0.384 10 0 ACAEHM C[C@H]1Nc2nc[n-]c(=O)c2N[C@@H]1C 144620342 573666356 /nfs/dbraw/zinc/66/63/56/573666356.db2.gz PLTWQEOGSOECQD-RFZPGFLSSA-N -1 3 180.211 0.384 10 0 ACAEHM [O-]c1cc2c(cc1F)CCN[C@H]2CO 75643945 573666524 /nfs/dbraw/zinc/66/65/24/573666524.db2.gz BCOWNEASGGPSQW-VIFPVBQESA-N -1 3 197.209 0.710 10 0 ACAEHM Cc1ccc([C@@H](N)C(=O)[O-])c(N)c1C 238476224 573666734 /nfs/dbraw/zinc/66/67/34/573666734.db2.gz BGTOORFHZSNEIH-SECBINFHSA-N -1 3 194.234 0.970 10 0 ACAEHM CC(C)c1nn[nH]c1[C@@H](N)CC(=O)[O-] 214935767 573669446 /nfs/dbraw/zinc/66/94/46/573669446.db2.gz ZXSMDRFCYJPGOU-YFKPBYRVSA-N -1 3 198.226 0.403 10 0 ACAEHM CC(C)c1n[nH]nc1[C@@H](N)CC(=O)[O-] 214935767 573669453 /nfs/dbraw/zinc/66/94/53/573669453.db2.gz ZXSMDRFCYJPGOU-YFKPBYRVSA-N -1 3 198.226 0.403 10 0 ACAEHM CC(C)c1nn[nH]c1[C@H](N)CC(=O)[O-] 214935718 573670021 /nfs/dbraw/zinc/67/00/21/573670021.db2.gz ZXSMDRFCYJPGOU-RXMQYKEDSA-N -1 3 198.226 0.403 10 0 ACAEHM CC(C)c1n[nH]nc1[C@H](N)CC(=O)[O-] 214935718 573670025 /nfs/dbraw/zinc/67/00/25/573670025.db2.gz ZXSMDRFCYJPGOU-RXMQYKEDSA-N -1 3 198.226 0.403 10 0 ACAEHM CN(CCO)Cc1ccc([O-])cn1 308412236 573670232 /nfs/dbraw/zinc/67/02/32/573670232.db2.gz LWQFRXANMULOER-UHFFFAOYSA-N -1 3 182.223 0.211 10 0 ACAEHM O=c1cc(-c2nccs2)[nH]c(=O)[n-]1 83825776 573670306 /nfs/dbraw/zinc/67/03/06/573670306.db2.gz AYCNRFGOLGOPLU-UHFFFAOYSA-N -1 3 195.203 0.599 10 0 ACAEHM CCc1nn[nH]c1[C@@H](N)CCC(=O)[O-] 214935574 573670723 /nfs/dbraw/zinc/67/07/23/573670723.db2.gz IQKNGHKXAMQZLM-YFKPBYRVSA-N -1 3 198.226 0.232 10 0 ACAEHM CCc1n[nH]nc1[C@@H](N)CCC(=O)[O-] 214935574 573670730 /nfs/dbraw/zinc/67/07/30/573670730.db2.gz IQKNGHKXAMQZLM-YFKPBYRVSA-N -1 3 198.226 0.232 10 0 ACAEHM CCn1nnc([C@H](N)CC(=O)[O-])c1C 214935835 573670923 /nfs/dbraw/zinc/67/09/23/573670923.db2.gz SPACAMHKTQFMTB-ZCFIWIBFSA-N -1 3 198.226 0.081 10 0 ACAEHM Cc1cc([O-])c(C(N)=O)c(O)c1 238467128 573671215 /nfs/dbraw/zinc/67/12/15/573671215.db2.gz RPEZSOAMOVNIOP-UHFFFAOYSA-N -1 3 167.164 0.505 10 0 ACAEHM O=c1[n-]cnc(C(F)(F)F)c1CO 144670949 573671262 /nfs/dbraw/zinc/67/12/62/573671262.db2.gz NDHWYAVFYRSJBG-UHFFFAOYSA-N -1 3 194.112 0.281 10 0 ACAEHM CCC(C)(C)N1CC(=O)[N-]C1=O 83825768 573671441 /nfs/dbraw/zinc/67/14/41/573671441.db2.gz ZNKFFMZABWGSDR-UHFFFAOYSA-N -1 3 170.212 0.727 10 0 ACAEHM CCn1cc([C@H](N)CCC(=O)[O-])nn1 214935645 573671450 /nfs/dbraw/zinc/67/14/50/573671450.db2.gz TXAHERXBJQSCEO-ZCFIWIBFSA-N -1 3 198.226 0.163 10 0 ACAEHM CN[C@H](c1ccc(C)o1)[C@@H](N)C(=O)[O-] 259547421 573671529 /nfs/dbraw/zinc/67/15/29/573671529.db2.gz VPRQFZJBCPRWQA-HTQZYQBOSA-N -1 3 198.222 0.260 10 0 ACAEHM CN[C@H](c1ccc(C)o1)[C@H](N)C(=O)[O-] 259547424 573671654 /nfs/dbraw/zinc/67/16/54/573671654.db2.gz VPRQFZJBCPRWQA-JGVFFNPUSA-N -1 3 198.222 0.260 10 0 ACAEHM CN1CC[C@@H](CCS(=O)(=O)[O-])C1 259617316 573671882 /nfs/dbraw/zinc/67/18/82/573671882.db2.gz DYRZQPOEDKNQDM-ZETCQYMHSA-N -1 3 193.268 0.216 10 0 ACAEHM N[C@H](COc1ccccc1O)C(=O)[O-] 257845851 573675282 /nfs/dbraw/zinc/67/52/82/573675282.db2.gz NPXGSIJXJKYZCW-ZCFIWIBFSA-N -1 3 197.190 0.183 10 0 ACAEHM CN1CC[C@H](CCS(=O)(=O)[O-])C1 259617302 573672290 /nfs/dbraw/zinc/67/22/90/573672290.db2.gz DYRZQPOEDKNQDM-SSDOTTSWSA-N -1 3 193.268 0.216 10 0 ACAEHM CCn1cc(CNC)nc1C(=O)[O-] 258077794 573672459 /nfs/dbraw/zinc/67/24/59/573672459.db2.gz HFOUGKLJKLVSPZ-UHFFFAOYSA-N -1 3 183.211 0.321 10 0 ACAEHM O=Cc1c(C(F)(F)F)nc[n-]c1=O 144673352 573672949 /nfs/dbraw/zinc/67/29/49/573672949.db2.gz LDIBBVLWMOWNNU-UHFFFAOYSA-N -1 3 192.096 0.601 10 0 ACAEHM C[C@H](O)Cc1ncc2cc([O-])ccn12 258076317 573673137 /nfs/dbraw/zinc/67/31/37/573673137.db2.gz CQCIAUHLWPTVNK-ZETCQYMHSA-N -1 3 192.218 0.963 10 0 ACAEHM C[C@@H](O)Cc1ncc2cc([O-])ccn12 258076313 573673182 /nfs/dbraw/zinc/67/31/82/573673182.db2.gz CQCIAUHLWPTVNK-SSDOTTSWSA-N -1 3 192.218 0.963 10 0 ACAEHM CCc1nn[nH]c1[C@H](N)CCC(=O)[O-] 214935528 573673327 /nfs/dbraw/zinc/67/33/27/573673327.db2.gz IQKNGHKXAMQZLM-RXMQYKEDSA-N -1 3 198.226 0.232 10 0 ACAEHM CCc1n[nH]nc1[C@H](N)CCC(=O)[O-] 214935528 573673333 /nfs/dbraw/zinc/67/33/33/573673333.db2.gz IQKNGHKXAMQZLM-RXMQYKEDSA-N -1 3 198.226 0.232 10 0 ACAEHM CN[C@@H](c1ccc(C)o1)[C@@H](N)C(=O)[O-] 259547426 573673345 /nfs/dbraw/zinc/67/33/45/573673345.db2.gz VPRQFZJBCPRWQA-SFYZADRCSA-N -1 3 198.222 0.260 10 0 ACAEHM CN(C)c1ccc([C@H](N)CC(=O)[O-])o1 308416544 573673525 /nfs/dbraw/zinc/67/35/25/573673525.db2.gz RNFBLEYNJBQGCM-ZCFIWIBFSA-N -1 3 198.222 0.820 10 0 ACAEHM CCn1nnc([C@@H](N)CC(=O)[O-])c1C 214935881 573673904 /nfs/dbraw/zinc/67/39/04/573673904.db2.gz SPACAMHKTQFMTB-LURJTMIESA-N -1 3 198.226 0.081 10 0 ACAEHM Cc1ccc(C(=O)CN)c([O-])c1F 258078159 573674091 /nfs/dbraw/zinc/67/40/91/573674091.db2.gz MVIRBOAQMHIBHD-UHFFFAOYSA-N -1 3 183.182 0.981 10 0 ACAEHM CC1(N2CC(=O)[N-]C2=O)CCCC1 83825769 573674243 /nfs/dbraw/zinc/67/42/43/573674243.db2.gz JUWUZBHBLYXGCL-UHFFFAOYSA-N -1 3 182.223 0.871 10 0 ACAEHM CC(=O)[N-]C(F)(F)F 144641568 573674370 /nfs/dbraw/zinc/67/43/70/573674370.db2.gz DMYQOTDBVCENSW-UHFFFAOYSA-N -1 3 127.065 0.642 10 0 ACAEHM CC(C)(C)CN1CC(=O)[N-]C1=O 83825778 573674460 /nfs/dbraw/zinc/67/44/60/573674460.db2.gz SPEYGEHIVCWDJH-UHFFFAOYSA-N -1 3 170.212 0.584 10 0 ACAEHM Cc1ccc(-c2cc(=O)[n-]c(=O)[nH]2)o1 83825744 573674590 /nfs/dbraw/zinc/67/45/90/573674590.db2.gz XQRJXIGWQQIBLC-UHFFFAOYSA-N -1 3 192.174 0.632 10 0 ACAEHM CC[C@H](C)O[N-]C(=O)C1(N)CC1 308414975 573675021 /nfs/dbraw/zinc/67/50/21/573675021.db2.gz QEOFXORVSKSJFT-LURJTMIESA-N -1 3 172.228 0.324 10 0 ACAEHM N[C@@H](COc1ccccc1O)C(=O)[O-] 257845849 573675471 /nfs/dbraw/zinc/67/54/71/573675471.db2.gz NPXGSIJXJKYZCW-LURJTMIESA-N -1 3 197.190 0.183 10 0 ACAEHM NCc1ncc(F)cc1C(=O)[O-] 258078519 573675401 /nfs/dbraw/zinc/67/54/01/573675401.db2.gz VJKCFOAHZUICGR-UHFFFAOYSA-N -1 3 170.143 0.378 10 0 ACAEHM CC[C@@H](C)O[N-]C(=O)C1(N)CC1 308414976 573675422 /nfs/dbraw/zinc/67/54/22/573675422.db2.gz QEOFXORVSKSJFT-ZCFIWIBFSA-N -1 3 172.228 0.324 10 0 ACAEHM CCCn1nc(C(=O)OC)c([O-])c1N 259550688 573676228 /nfs/dbraw/zinc/67/62/28/573676228.db2.gz BPNYNWCHSLGBQH-UHFFFAOYSA-N -1 3 199.210 0.368 10 0 ACAEHM CO[N-]C(=O)CN(C(C)C)C(C)C 308414264 573676966 /nfs/dbraw/zinc/67/69/66/573676966.db2.gz MOWLUTMZBCZHLZ-UHFFFAOYSA-N -1 3 188.271 0.783 10 0 ACAEHM O=C([O-])Cc1cnc([C@@H]2CCCN2)o1 258090141 573677035 /nfs/dbraw/zinc/67/70/35/573677035.db2.gz MVJIKFRYPZOBKI-ZETCQYMHSA-N -1 3 196.206 0.726 10 0 ACAEHM C[C@H]1CCCc2c1nc(N)[n-]c2=O 238467730 573677625 /nfs/dbraw/zinc/67/76/25/573677625.db2.gz FSKGMERXTTXVOI-YFKPBYRVSA-N -1 3 179.223 0.792 10 0 ACAEHM CN[C@@H](c1ccc(C)o1)[C@H](N)C(=O)[O-] 259548991 573680461 /nfs/dbraw/zinc/68/04/61/573680461.db2.gz VPRQFZJBCPRWQA-YUMQZZPRSA-N -1 3 198.222 0.260 10 0 ACAEHM Cc1n[nH]c(C)c1-c1c(N)[nH][n-]c1=O 238469800 573680709 /nfs/dbraw/zinc/68/07/09/573680709.db2.gz MSVRVJZULSXPEC-UHFFFAOYSA-N -1 3 193.210 0.292 10 0 ACAEHM C[C@](O)(c1ccccc1)[C@@H](N)C(=O)[O-] 238469995 573680859 /nfs/dbraw/zinc/68/08/59/573680859.db2.gz AZRLKEYYSZJCPP-WPRPVWTQSA-N -1 3 195.218 0.306 10 0 ACAEHM O=c1[nH]c2c([O-])cccc2n1CCO 258079665 573680943 /nfs/dbraw/zinc/68/09/43/573680943.db2.gz MRZXISLZHKEGNF-UHFFFAOYSA-N -1 3 194.190 0.028 10 0 ACAEHM O=C([O-])Cc1cnc([C@H]2CCCN2)o1 258090138 573681180 /nfs/dbraw/zinc/68/11/80/573681180.db2.gz MVJIKFRYPZOBKI-SSDOTTSWSA-N -1 3 196.206 0.726 10 0 ACAEHM C[C@@](O)(NC1CCCCC1)C(=O)[O-] 238469717 573681101 /nfs/dbraw/zinc/68/11/01/573681101.db2.gz FGUZSDQTFXOMPS-VIFPVBQESA-N -1 3 187.239 0.702 10 0 ACAEHM COc1ccc(C(=O)CN)c(F)c1[O-] 258092260 573683489 /nfs/dbraw/zinc/68/34/89/573683489.db2.gz JWPNUCKCQRNMCF-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM COc1ccc2[n-]c(C=O)nc2n1 83852441 573683789 /nfs/dbraw/zinc/68/37/89/573683789.db2.gz PCRKCKWRNPLCCN-UHFFFAOYSA-N -1 3 177.163 0.779 10 0 ACAEHM COc1ccc2nc(C=O)[n-]c2n1 83852441 573683793 /nfs/dbraw/zinc/68/37/93/573683793.db2.gz PCRKCKWRNPLCCN-UHFFFAOYSA-N -1 3 177.163 0.779 10 0 ACAEHM C[C@@H](CN1C[C@@H]2C[C@H](C1)N2C)C(=O)[O-] 214942327 573685003 /nfs/dbraw/zinc/68/50/03/573685003.db2.gz AGMSHJMJFSRPPC-XHNCKOQMSA-N -1 3 198.266 0.095 10 0 ACAEHM Cc1cc(O)cc([O-])c1NC=O 238479023 573687977 /nfs/dbraw/zinc/68/79/77/573687977.db2.gz XPEUXCYZPKQEHO-UHFFFAOYSA-N -1 3 167.164 0.975 10 0 ACAEHM NC[C@H](O)c1c(F)ccc(F)c1[O-] 258093551 573688309 /nfs/dbraw/zinc/68/83/09/573688309.db2.gz OESMJUUIKWHNEP-LURJTMIESA-N -1 3 189.161 0.663 10 0 ACAEHM C[C@@]1(C(=O)[O-])CCNC[C@H]1F 238478951 573689681 /nfs/dbraw/zinc/68/96/81/573689681.db2.gz IBQYFZXBBRPEOM-IYSWYEEDSA-N -1 3 161.176 0.409 10 0 ACAEHM [O-]c1cc(F)c2c(c1)[C@@H](CO)NCC2 75741230 573689791 /nfs/dbraw/zinc/68/97/91/573689791.db2.gz AUWCQFFQHBFRIF-SNVBAGLBSA-N -1 3 197.209 0.710 10 0 ACAEHM C[C@@]1(C(=O)[O-])CCNC[C@@H]1F 238478934 573690229 /nfs/dbraw/zinc/69/02/29/573690229.db2.gz IBQYFZXBBRPEOM-CAHLUQPWSA-N -1 3 161.176 0.409 10 0 ACAEHM C[C@H](C1CC1)N1CCOC[C@@H]1C(=O)[O-] 83877486 573690414 /nfs/dbraw/zinc/69/04/14/573690414.db2.gz GRBIYFMMYSBJRA-VXNVDRBHSA-N -1 3 199.250 0.570 10 0 ACAEHM CC(C)n1cc([C@@H](N)CC(=O)[O-])nn1 214935996 573690430 /nfs/dbraw/zinc/69/04/30/573690430.db2.gz GUKJCYVJGZGTFO-LURJTMIESA-N -1 3 198.226 0.334 10 0 ACAEHM Cc1cc(O)cc([C@@](C)(N)C(=O)[O-])c1 238479668 573692685 /nfs/dbraw/zinc/69/26/85/573692685.db2.gz FXXXTNYECVREFN-SNVBAGLBSA-N -1 3 195.218 0.959 10 0 ACAEHM CC(C)N1CC[C@H](N/C=C\C(=O)[O-])C1 389367222 573699520 /nfs/dbraw/zinc/69/95/20/573699520.db2.gz WBOVCIZEFMIQRC-LVCFMKKZSA-N -1 3 198.266 0.657 10 0 ACAEHM CC1=CC(=O)OC1[C@@H](C)C(=O)[O-] 238482229 573700200 /nfs/dbraw/zinc/70/02/00/573700200.db2.gz XOJQZWJVIWWZFZ-IYSWYEEDSA-N -1 3 170.164 0.579 10 0 ACAEHM Cc1nc2ncc([O-])cn2n1 258099718 573700432 /nfs/dbraw/zinc/70/04/32/573700432.db2.gz DVFKHXHMUKNHIM-UHFFFAOYSA-N -1 3 150.141 0.138 10 0 ACAEHM CN(CCC(=O)[O-])Cc1cc[nH]c1 258886943 573701093 /nfs/dbraw/zinc/70/10/93/573701093.db2.gz MNTSJEISIZKJGV-UHFFFAOYSA-N -1 3 182.223 0.921 10 0 ACAEHM O=C([O-])C1(N2CC=CC2)CCC1 122123133 573701226 /nfs/dbraw/zinc/70/12/26/573701226.db2.gz KCKBNPJJLHXUKN-UHFFFAOYSA-N -1 3 167.208 0.866 10 0 ACAEHM CCCc1nc2c(c(=O)[n-]1)CNCC2 108249589 573704844 /nfs/dbraw/zinc/70/48/44/573704844.db2.gz VQWNWQPRUACBSP-UHFFFAOYSA-N -1 3 193.250 0.368 10 0 ACAEHM COc1c(CON)ccc(F)c1[O-] 258100979 573705191 /nfs/dbraw/zinc/70/51/91/573705191.db2.gz OUEZCMDYZDRBJN-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM C[C@@H]1C[C@@]2(CS1)NC(=O)[N-]C2=O 86936513 573705696 /nfs/dbraw/zinc/70/56/96/573705696.db2.gz OIQWSGMUDGFQTK-FBCQKBJTSA-N -1 3 186.236 0.090 10 0 ACAEHM Cc1[n-]c(=O)nc2c1[nH]c(=S)n2C 238477413 573707581 /nfs/dbraw/zinc/70/75/81/573707581.db2.gz XRCCYFVGLSNRBX-UHFFFAOYSA-N -1 3 196.235 0.628 10 0 ACAEHM Cc1[n-]c(=O)nc2[nH]c(=S)[nH]c12 238477325 573707732 /nfs/dbraw/zinc/70/77/32/573707732.db2.gz WJLAVDMOXOHNFC-UHFFFAOYSA-N -1 3 182.208 0.617 10 0 ACAEHM Cc1nc(C(=O)[O-])c2n1[C@@H](N)CCC2 258096686 573710601 /nfs/dbraw/zinc/71/06/01/573710601.db2.gz DRJYEECYMRAANC-SSDOTTSWSA-N -1 3 195.222 0.683 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cncc(C=O)c1 238490927 573709461 /nfs/dbraw/zinc/70/94/61/573709461.db2.gz KTTXBZGUVWULJH-SECBINFHSA-N -1 3 194.190 0.153 10 0 ACAEHM Cc1nc(C(=O)[O-])c2n1[C@H](N)CCC2 258096687 573710452 /nfs/dbraw/zinc/71/04/52/573710452.db2.gz DRJYEECYMRAANC-ZETCQYMHSA-N -1 3 195.222 0.683 10 0 ACAEHM Cc1cc([O-])cc(C(=O)CN)c1F 258096202 573712554 /nfs/dbraw/zinc/71/25/54/573712554.db2.gz OKBGBRXFSNYGPV-UHFFFAOYSA-N -1 3 183.182 0.981 10 0 ACAEHM Cc1cn(CCO)c(=S)[n-]c1=O 238492183 573716220 /nfs/dbraw/zinc/71/62/20/573716220.db2.gz MNOSXIVJLFYHII-UHFFFAOYSA-N -1 3 186.236 0.207 10 0 ACAEHM Cc1cnn(-c2cc(=O)[n-]c(C)n2)c1 238494918 573717502 /nfs/dbraw/zinc/71/75/02/573717502.db2.gz FITUPKUNUFEUTN-UHFFFAOYSA-N -1 3 190.206 0.985 10 0 ACAEHM CCO[C@@H]1C[C@H](C(=O)[O-])N(C)C1 83963604 573717608 /nfs/dbraw/zinc/71/76/08/573717608.db2.gz ZNJQFKPJHLPEDX-RNFRBKRXSA-N -1 3 173.212 0.180 10 0 ACAEHM NCc1ccc(CCC(=O)[O-])nc1 393555710 573718118 /nfs/dbraw/zinc/71/81/18/573718118.db2.gz RGAJMJMQALVLGS-UHFFFAOYSA-N -1 3 180.207 0.558 10 0 ACAEHM Cc1s[n-]c(=O)c1CN 108281563 573719999 /nfs/dbraw/zinc/71/99/99/573719999.db2.gz QYTNPOCVPRDETG-UHFFFAOYSA-N -1 3 144.199 0.616 10 0 ACAEHM CCSC[C@]1(C)NC(=O)[N-]C1=O 223312373 573720065 /nfs/dbraw/zinc/72/00/65/573720065.db2.gz NEELXQVSFGKCLZ-ZETCQYMHSA-N -1 3 188.252 0.338 10 0 ACAEHM CCNCc1cc(C(=O)[O-])n(C)n1 257856661 573722144 /nfs/dbraw/zinc/72/21/44/573722144.db2.gz AWWGONAKCNHGGX-UHFFFAOYSA-N -1 3 183.211 0.228 10 0 ACAEHM CCOc1c(C=O)[n-]ccc1=O 258512620 573722226 /nfs/dbraw/zinc/72/22/26/573722226.db2.gz LLZMCTHBNGHYJI-UHFFFAOYSA-N -1 3 167.164 0.998 10 0 ACAEHM Cc1nc(CC(=O)[O-])oc1C(C)(C)N 258105774 573722396 /nfs/dbraw/zinc/72/23/96/573722396.db2.gz OHPHGXQQRVGBAB-UHFFFAOYSA-N -1 3 198.222 0.804 10 0 ACAEHM N[C@H](C(=O)[O-])C1=CCCCO1 108283885 573722819 /nfs/dbraw/zinc/72/28/19/573722819.db2.gz MLIPCUQDFFCYQX-LURJTMIESA-N -1 3 157.169 0.093 10 0 ACAEHM COc1c([O-])ccc(C(=O)CN)c1F 258108520 573726592 /nfs/dbraw/zinc/72/65/92/573726592.db2.gz LDTPLVXYHROVFW-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM Cn1c(=O)[nH]c2cccc([O-])c21 108285224 573727303 /nfs/dbraw/zinc/72/73/03/573727303.db2.gz FURYFGFGJJHXPU-UHFFFAOYSA-N -1 3 164.164 0.985 10 0 ACAEHM NCc1ncc(C(=O)[O-])cc1Cl 258107892 573727471 /nfs/dbraw/zinc/72/74/71/573727471.db2.gz YPBPMGMIZOJIMH-UHFFFAOYSA-N -1 3 186.598 0.892 10 0 ACAEHM CC[C@H]1CCCN1CC(=O)[N-]OC 393557416 573728878 /nfs/dbraw/zinc/72/88/78/573728878.db2.gz RUPSPZPWBVIOKM-QMMMGPOBSA-N -1 3 186.255 0.538 10 0 ACAEHM CC[C@@H]1CCCN1CC(=O)[N-]OC 393557415 573729144 /nfs/dbraw/zinc/72/91/44/573729144.db2.gz RUPSPZPWBVIOKM-MRVPVSSYSA-N -1 3 186.255 0.538 10 0 ACAEHM Cn1c(=O)[nH]c2c([O-])cccc21 108285230 573729758 /nfs/dbraw/zinc/72/97/58/573729758.db2.gz YKEZGVRGDXVOGK-UHFFFAOYSA-N -1 3 164.164 0.985 10 0 ACAEHM COc1nc(=O)[n-]c2c1CCSC2 257852161 573732915 /nfs/dbraw/zinc/73/29/15/573732915.db2.gz MWHURZHAFPUGKY-UHFFFAOYSA-N -1 3 198.247 0.980 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cccc(N)c1F 238489719 573733572 /nfs/dbraw/zinc/73/35/72/573733572.db2.gz ZKXITOOTRYALPJ-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM C/C(=C/CN(C)C)C(=O)[O-] 84002262 573736750 /nfs/dbraw/zinc/73/67/50/573736750.db2.gz JEYWPXPNDSAZDM-XQRVVYSFSA-N -1 3 143.186 0.579 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(O)c(N)c1 238488975 573736820 /nfs/dbraw/zinc/73/68/20/573736820.db2.gz AQIHPQQFVAINHF-SECBINFHSA-N -1 3 196.206 0.233 10 0 ACAEHM CCNCc1ncc(C(=O)[O-])n1CC 257858480 573737046 /nfs/dbraw/zinc/73/70/46/573737046.db2.gz DUTAQAOKGQWMRV-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM CC(C)C[C@@H](N)c1c([O-])c(=O)c1=O 224993869 573737466 /nfs/dbraw/zinc/73/74/66/573737466.db2.gz HRZRACDMJWXWHO-RXMQYKEDSA-N -1 3 183.207 0.034 10 0 ACAEHM CN1CCCC[C@](F)(C(=O)[O-])C1 108290999 573737744 /nfs/dbraw/zinc/73/77/44/573737744.db2.gz SLHKSOPFAJFCFM-MRVPVSSYSA-N -1 3 175.203 0.895 10 0 ACAEHM CNC(=O)c1ccc(NC)cc1[O-] 197684450 573738257 /nfs/dbraw/zinc/73/82/57/573738257.db2.gz HCSKKLDLVAPVRY-UHFFFAOYSA-N -1 3 180.207 0.794 10 0 ACAEHM CC(C)C[C@H](N)c1c([O-])c(=O)c1=O 224993836 573740999 /nfs/dbraw/zinc/74/09/99/573740999.db2.gz HRZRACDMJWXWHO-YFKPBYRVSA-N -1 3 183.207 0.034 10 0 ACAEHM CO[C@@H]1CN(/C=C\C(=O)[O-])CC[C@@H]1C 308428253 573740847 /nfs/dbraw/zinc/74/08/47/573740847.db2.gz ALFVPJSPYBRFFF-VGEAGSPOSA-N -1 3 199.250 0.942 10 0 ACAEHM CCOC([O-])=NC(=O)C(C)C 197643081 573741721 /nfs/dbraw/zinc/74/17/21/573741721.db2.gz GVLDVNIZXASQDP-UHFFFAOYSA-N -1 3 159.185 0.915 10 0 ACAEHM CCOC(=O)[N-]C(=O)C(C)C 197643081 573741726 /nfs/dbraw/zinc/74/17/26/573741726.db2.gz GVLDVNIZXASQDP-UHFFFAOYSA-N -1 3 159.185 0.915 10 0 ACAEHM CC[C@@H](C)[C@@H](N)c1c([O-])c(=O)c1=O 224993996 573741949 /nfs/dbraw/zinc/74/19/49/573741949.db2.gz TZVNDQIHAKZSAO-INEUFUBQSA-N -1 3 183.207 0.034 10 0 ACAEHM CC[C@H](C)[C@H](N)c1c([O-])c(=O)c1=O 224993958 573742125 /nfs/dbraw/zinc/74/21/25/573742125.db2.gz TZVNDQIHAKZSAO-NJGYIYPDSA-N -1 3 183.207 0.034 10 0 ACAEHM CC(C)c1nc2[nH]nc(N)c2c(=O)[n-]1 108302807 573743604 /nfs/dbraw/zinc/74/36/04/573743604.db2.gz CESVJNMYWCOVNI-UHFFFAOYSA-N -1 3 193.210 0.764 10 0 ACAEHM CCC[C@H]1CC(=O)[N-]O1 257861098 573743849 /nfs/dbraw/zinc/74/38/49/573743849.db2.gz VMGGEZNRMYKXBQ-YFKPBYRVSA-N -1 3 129.159 0.607 10 0 ACAEHM O=Cc1[n-]c(=O)[nH]c1Br 108301171 573744008 /nfs/dbraw/zinc/74/40/08/573744008.db2.gz AJGFBPXZNSDBGT-UHFFFAOYSA-N -1 3 190.984 0.278 10 0 ACAEHM O=Cc1[nH]c(=O)[n-]c1Br 108301171 573744015 /nfs/dbraw/zinc/74/40/15/573744015.db2.gz AJGFBPXZNSDBGT-UHFFFAOYSA-N -1 3 190.984 0.278 10 0 ACAEHM CC(=O)c1c[n-]c2cc(=O)oc-2c1 238075639 573744236 /nfs/dbraw/zinc/74/42/36/573744236.db2.gz LVSSRWGWPHTLPW-UHFFFAOYSA-N -1 3 177.159 0.746 10 0 ACAEHM CN1[C@@H](CC(=O)[O-])COCC1(C)C 108299386 573745073 /nfs/dbraw/zinc/74/50/73/573745073.db2.gz QEMIZPIFQCOHFW-ZETCQYMHSA-N -1 3 187.239 0.570 10 0 ACAEHM C[S@@](=O)c1cncc([O-])c1 238500729 573746737 /nfs/dbraw/zinc/74/67/37/573746737.db2.gz MNIFQVOWIYZUES-SNVBAGLBSA-N -1 3 157.194 0.525 10 0 ACAEHM CC1CN(C[C@H]2CC[C@H](C(=O)[O-])O2)C1 87044612 573748861 /nfs/dbraw/zinc/74/88/61/573748861.db2.gz SGCDUYJAAIIMPJ-RKDXNWHRSA-N -1 3 199.250 0.570 10 0 ACAEHM CC1CN(C[C@@H]2CC[C@H](C(=O)[O-])O2)C1 87044610 573749239 /nfs/dbraw/zinc/74/92/39/573749239.db2.gz SGCDUYJAAIIMPJ-DTWKUNHWSA-N -1 3 199.250 0.570 10 0 ACAEHM CC(=O)[N-]C(=O)c1ccc(N)cc1O 238067614 573749259 /nfs/dbraw/zinc/74/92/59/573749259.db2.gz ATFHVGIKJVKPCP-UHFFFAOYSA-N -1 3 194.190 0.251 10 0 ACAEHM O=C([O-])CC[C@H]1CNc2nccn2C1 108304673 573749373 /nfs/dbraw/zinc/74/93/73/573749373.db2.gz OTTMJKQIWOUUCX-ZETCQYMHSA-N -1 3 195.222 0.790 10 0 ACAEHM C[C@@H]1CCN1C[C@@H]1CC[C@H](C(=O)[O-])O1 87044627 573749386 /nfs/dbraw/zinc/74/93/86/573749386.db2.gz AJBPXXOREWSKIB-HRDYMLBCSA-N -1 3 199.250 0.713 10 0 ACAEHM C[C@@H](C(=O)[O-])n1cnc2c1CNCC2 257873544 573751885 /nfs/dbraw/zinc/75/18/85/573751885.db2.gz UBDCRZOIMXBMBY-LURJTMIESA-N -1 3 195.222 0.174 10 0 ACAEHM NC1(c2ncc3c([O-])cccn23)CC1 257864540 573752048 /nfs/dbraw/zinc/75/20/48/573752048.db2.gz RSYFGGLNZTWODH-UHFFFAOYSA-N -1 3 189.218 0.988 10 0 ACAEHM O=c1cc([O-])nc(C[C@H]2CCC[NH2+]2)[n-]1 257865422 573752064 /nfs/dbraw/zinc/75/20/64/573752064.db2.gz RWVBWNOIWZBCIE-ZCFIWIBFSA-N -1 3 195.222 0.182 10 0 ACAEHM CCOCc1nnc(Cl)[n-]1 84065478 573752296 /nfs/dbraw/zinc/75/22/96/573752296.db2.gz SJYQJQQMCMXKDY-UHFFFAOYSA-N -1 3 161.592 0.995 10 0 ACAEHM CCOCc1n[n-]c(Cl)n1 84065478 573752301 /nfs/dbraw/zinc/75/23/01/573752301.db2.gz SJYQJQQMCMXKDY-UHFFFAOYSA-N -1 3 161.592 0.995 10 0 ACAEHM CCOCc1nc(Cl)n[n-]1 84065478 573752305 /nfs/dbraw/zinc/75/23/05/573752305.db2.gz SJYQJQQMCMXKDY-UHFFFAOYSA-N -1 3 161.592 0.995 10 0 ACAEHM CC1CN(C[C@@H]2CC[C@@H](C(=O)[O-])O2)C1 87044614 573752350 /nfs/dbraw/zinc/75/23/50/573752350.db2.gz SGCDUYJAAIIMPJ-IUCAKERBSA-N -1 3 199.250 0.570 10 0 ACAEHM O=c1[n-]c(CCCO)nc2c1CCC2 257873579 573752808 /nfs/dbraw/zinc/75/28/08/573752808.db2.gz UBQQDRINQOIOPG-UHFFFAOYSA-N -1 3 194.234 0.596 10 0 ACAEHM NCc1cc(C(=O)[O-])ns1 257873535 573752996 /nfs/dbraw/zinc/75/29/96/573752996.db2.gz FSRHJYFXBUEWOD-UHFFFAOYSA-N -1 3 158.182 0.300 10 0 ACAEHM Cc1nc(C(N)=O)c(=O)[n-]c1Cl 238506223 573759024 /nfs/dbraw/zinc/75/90/24/573759024.db2.gz VAXXSEGZCPZKAK-UHFFFAOYSA-N -1 3 187.586 0.243 10 0 ACAEHM CCn1nc(CN)cc1C(=O)[O-] 257867439 573759765 /nfs/dbraw/zinc/75/97/65/573759765.db2.gz DMKZFDXGOGUGHW-UHFFFAOYSA-N -1 3 169.184 0.060 10 0 ACAEHM C[S@](=O)c1cncc([O-])c1 238508261 573763542 /nfs/dbraw/zinc/76/35/42/573763542.db2.gz MNIFQVOWIYZUES-JTQLQIEISA-N -1 3 157.194 0.525 10 0 ACAEHM O=c1c2c([n-]n1C1CC1)CNC2 258423942 573761207 /nfs/dbraw/zinc/76/12/07/573761207.db2.gz CETJEMXCRVAKME-UHFFFAOYSA-N -1 3 165.196 0.527 10 0 ACAEHM CCNCc1cnn(CC)c1C(=O)[O-] 257868489 573761357 /nfs/dbraw/zinc/76/13/57/573761357.db2.gz DQJPGRYTYSBROO-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM CCNCc1ncc(C(=O)[O-])n1C 257869537 573761684 /nfs/dbraw/zinc/76/16/84/573761684.db2.gz HTXGDNKBCMZLEJ-UHFFFAOYSA-N -1 3 183.211 0.228 10 0 ACAEHM C[S@](=O)c1ccc([O-])c(CO)c1 238507002 573761769 /nfs/dbraw/zinc/76/17/69/573761769.db2.gz BUJGGWSSLKGOMB-LBPRGKRZSA-N -1 3 186.232 0.622 10 0 ACAEHM Cc1nc([S@](C)=O)ccc1[O-] 238506987 573761968 /nfs/dbraw/zinc/76/19/68/573761968.db2.gz SBPFOECOEWRDPJ-NSHDSACASA-N -1 3 171.221 0.833 10 0 ACAEHM CN(C)Cc1cnc(C(=O)[O-])[nH]1 258123370 573762135 /nfs/dbraw/zinc/76/21/35/573762135.db2.gz JQYAMOSQLBJGJS-UHFFFAOYSA-N -1 3 169.184 0.170 10 0 ACAEHM Cc1cc([C@@H](N)C(=O)[O-])cnc1N 238507809 573762341 /nfs/dbraw/zinc/76/23/41/573762341.db2.gz JFELMCFXLPGVSY-ZCFIWIBFSA-N -1 3 181.195 0.057 10 0 ACAEHM CN1CCc2c(nc(Cl)[n-]c2=O)C1 258121612 573762777 /nfs/dbraw/zinc/76/27/77/573762777.db2.gz PLXRDXJFNZZMFD-UHFFFAOYSA-N -1 3 199.641 0.824 10 0 ACAEHM CN1CCN(C/C=C/CC(=O)[O-])CC1 258123656 573764383 /nfs/dbraw/zinc/76/43/83/573764383.db2.gz PQTSEUKMWORELN-NSCUHMNNSA-N -1 3 198.266 0.265 10 0 ACAEHM COC(=O)c1cc2cc([O-])ccn2n1 257870305 573765489 /nfs/dbraw/zinc/76/54/89/573765489.db2.gz SWONMPHIMISCJI-UHFFFAOYSA-N -1 3 192.174 0.827 10 0 ACAEHM CN[C@H](C)c1nc(OC)c(C)c(=O)[n-]1 257870266 573765563 /nfs/dbraw/zinc/76/55/63/573765563.db2.gz SVHCHBMNOGOBHO-ZCFIWIBFSA-N -1 3 197.238 0.780 10 0 ACAEHM CN1CCC[C@@H](C(=O)CCC(=O)[O-])C1 259177873 573766870 /nfs/dbraw/zinc/76/68/70/573766870.db2.gz MZGSJYGYUZLSQT-MRVPVSSYSA-N -1 3 199.250 0.762 10 0 ACAEHM CCC[C@@H](C(=O)[O-])n1cc(CN)cn1 308713170 573766910 /nfs/dbraw/zinc/76/69/10/573766910.db2.gz ZWPGCKUOBZGELW-QMMMGPOBSA-N -1 3 197.238 0.768 10 0 ACAEHM CC(=O)O[C@H]1CCC(=O)C=C1[O-] 238091832 573766337 /nfs/dbraw/zinc/76/63/37/573766337.db2.gz VEFYQOOBOFRAIZ-QMMMGPOBSA-N -1 3 170.164 0.240 10 0 ACAEHM CC(=O)O[C@H]1CCC([O-])=CC1=O 238091832 573766341 /nfs/dbraw/zinc/76/63/41/573766341.db2.gz VEFYQOOBOFRAIZ-QMMMGPOBSA-N -1 3 170.164 0.240 10 0 ACAEHM CNCc1cnoc1C(=O)[O-] 257872135 573766458 /nfs/dbraw/zinc/76/64/58/573766458.db2.gz FLSYYDLGAKKLMA-UHFFFAOYSA-N -1 3 156.141 0.092 10 0 ACAEHM CC(=O)NCCc1c[n-]c(F)n1 238092102 573766522 /nfs/dbraw/zinc/76/65/22/573766522.db2.gz LZOAMBYIHOFCJF-UHFFFAOYSA-N -1 3 171.175 0.227 10 0 ACAEHM CC(=O)NCCc1cnc(F)[n-]1 238092102 573766526 /nfs/dbraw/zinc/76/65/26/573766526.db2.gz LZOAMBYIHOFCJF-UHFFFAOYSA-N -1 3 171.175 0.227 10 0 ACAEHM CCSCCN1CC(=O)[N-]C1=O 131150411 573768801 /nfs/dbraw/zinc/76/88/01/573768801.db2.gz CQBIDLNZQKQXEE-UHFFFAOYSA-N -1 3 188.252 0.291 10 0 ACAEHM O=c1cc([O-])nc(C[C@H]2CC[NH2+]C2)[n-]1 257871380 573768742 /nfs/dbraw/zinc/76/87/42/573768742.db2.gz TULPBYIXOWOEPM-ZCFIWIBFSA-N -1 3 195.222 0.040 10 0 ACAEHM Cc1cc(C)n(-c2cc(=O)[nH][n-]2)n1 238508534 573768990 /nfs/dbraw/zinc/76/89/90/573768990.db2.gz HLHYSRJLEOLYKR-UHFFFAOYSA-N -1 3 178.195 0.181 10 0 ACAEHM CC(C)NCc1oncc1C(=O)[O-] 257871107 573770150 /nfs/dbraw/zinc/77/01/50/573770150.db2.gz FIUWENSADCDBHX-UHFFFAOYSA-N -1 3 184.195 0.871 10 0 ACAEHM CC(=O)[C@@H](CC(=O)[O-])NCC(C)C 71726768 573771166 /nfs/dbraw/zinc/77/11/66/573771166.db2.gz CFBCFTXKAZJUKP-MRVPVSSYSA-N -1 3 187.239 0.664 10 0 ACAEHM C[C@H]1COCCN1[C@H](C(=O)[O-])C1CC1 84093493 573771173 /nfs/dbraw/zinc/77/11/73/573771173.db2.gz ZEVPARNPRMWWNS-CBAPKCEASA-N -1 3 199.250 0.570 10 0 ACAEHM NCc1ccc(CC(=O)[O-])[nH]1 108366567 573771800 /nfs/dbraw/zinc/77/18/00/573771800.db2.gz GZHLPZRBHUQNBL-UHFFFAOYSA-N -1 3 154.169 0.101 10 0 ACAEHM CCc1[n-][nH]c(=O)c1F 108366032 573771459 /nfs/dbraw/zinc/77/14/59/573771459.db2.gz AYVUBPPEYYDSAL-UHFFFAOYSA-N -1 3 130.122 0.817 10 0 ACAEHM Cc1nc(C)c2c(c1C)C(=O)[N-]C2=O 238511371 573771461 /nfs/dbraw/zinc/77/14/61/573771461.db2.gz YMRKBSXLPBWOQA-UHFFFAOYSA-N -1 3 190.202 0.890 10 0 ACAEHM CCNCc1scnc1C(=O)[O-] 257874839 573771619 /nfs/dbraw/zinc/77/16/19/573771619.db2.gz GCMZVMJNBKRERN-UHFFFAOYSA-N -1 3 186.236 0.951 10 0 ACAEHM O=C([O-])/C=C\CNCc1ccncc1 308435413 573771750 /nfs/dbraw/zinc/77/17/50/573771750.db2.gz MHHYECJRWBEEOE-UPHRSURJSA-N -1 3 192.218 0.812 10 0 ACAEHM O=C([O-])/C=C\CNCc1ccccn1 308435784 573772263 /nfs/dbraw/zinc/77/22/63/573772263.db2.gz NXDPCCVMPQDWMH-HYXAFXHYSA-N -1 3 192.218 0.812 10 0 ACAEHM O=C1Cc2cccc([O-])c2N1CCO 257875243 573771986 /nfs/dbraw/zinc/77/19/86/573771986.db2.gz UJFMMJNUSBRQER-UHFFFAOYSA-N -1 3 193.202 0.274 10 0 ACAEHM C[C@@H]1COCCN1[C@H](C(=O)[O-])C1CC1 84093489 573772076 /nfs/dbraw/zinc/77/20/76/573772076.db2.gz ZEVPARNPRMWWNS-APPZFPTMSA-N -1 3 199.250 0.570 10 0 ACAEHM O=CCNc1nccc(=O)[n-]1 100206577 573775881 /nfs/dbraw/zinc/77/58/81/573775881.db2.gz JXAFZOBRWJOVAQ-ARJAWSKDSA-N -1 3 153.141 0.211 10 0 ACAEHM Cc1nc(CN)[n-]c(=O)c1F 108366738 573777356 /nfs/dbraw/zinc/77/73/56/573777356.db2.gz NUNQFBSMPHVQJZ-UHFFFAOYSA-N -1 3 157.148 0.088 10 0 ACAEHM CCc1nc(CN)[n-]c(=O)c1F 108367877 573777738 /nfs/dbraw/zinc/77/77/38/573777738.db2.gz JVQAJGHMWKUHNC-UHFFFAOYSA-N -1 3 171.175 0.342 10 0 ACAEHM Cc1ccc2c(c1O)[N-]C(=O)C2=O 238512433 573778269 /nfs/dbraw/zinc/77/82/69/573778269.db2.gz AEEOQSAIZMACRU-UHFFFAOYSA-N -1 3 177.159 0.835 10 0 ACAEHM O=c1ncnc2c(Cl)c[n-]n12 238513431 573779469 /nfs/dbraw/zinc/77/94/69/573779469.db2.gz YKGDOJHMDVBVHG-UHFFFAOYSA-N -1 3 170.559 0.071 10 0 ACAEHM O=c1cc([O-])n2ncc(Cl)c2[nH]1 238513405 573779350 /nfs/dbraw/zinc/77/93/50/573779350.db2.gz SKOZIWCLNUJVIR-UHFFFAOYSA-N -1 3 185.570 0.519 10 0 ACAEHM CN(C)Cc1cc(C(=O)[O-])n(C)c1 108369803 573779915 /nfs/dbraw/zinc/77/99/15/573779915.db2.gz FGSQOSYBBBXBDQ-UHFFFAOYSA-N -1 3 182.223 0.785 10 0 ACAEHM Cc1cnc(C)c([O-])c1C1NCCN1 238513194 573780076 /nfs/dbraw/zinc/78/00/76/573780076.db2.gz WXAOWTAZRWIJDJ-UHFFFAOYSA-N -1 3 193.250 0.595 10 0 ACAEHM Cc1cnc(C)c2c1C(=O)[N-]C2=O 238513397 573780225 /nfs/dbraw/zinc/78/02/25/573780225.db2.gz RYCWFFANAUZNKX-UHFFFAOYSA-N -1 3 176.175 0.582 10 0 ACAEHM CCC(=O)C(F)=C(C)[O-] 100218156 573780516 /nfs/dbraw/zinc/78/05/16/573780516.db2.gz GMYLGHTUQBCZMO-LURJTMIESA-N -1 3 132.134 0.893 10 0 ACAEHM COCCc1nc2ccc([O-])cn2n1 258118008 573780841 /nfs/dbraw/zinc/78/08/41/573780841.db2.gz ZGYUFHRBHXHVTK-UHFFFAOYSA-N -1 3 193.206 0.624 10 0 ACAEHM Cn1c(CN)ccc1CC(=O)[O-] 108367603 573780886 /nfs/dbraw/zinc/78/08/86/573780886.db2.gz UAKNXVRAHDLUKF-UHFFFAOYSA-N -1 3 168.196 0.111 10 0 ACAEHM CC(C)(C)OC1=C([O-])CNC1=O 238111106 573785154 /nfs/dbraw/zinc/78/51/54/573785154.db2.gz QIHLAEXHUSWPTF-UHFFFAOYSA-N -1 3 171.196 0.701 10 0 ACAEHM CN(C)C1(CN/C=C\C(=O)[O-])CCC1 308431129 573785352 /nfs/dbraw/zinc/78/53/52/573785352.db2.gz DFQHLRPFCKWATR-DAXSKMNVSA-N -1 3 198.266 0.659 10 0 ACAEHM C[C@]([NH3+])(Cc1ccc([O-])cn1)C(=O)[O-] 238517848 573788164 /nfs/dbraw/zinc/78/81/64/573788164.db2.gz GDWNDZMLBLLYKN-VIFPVBQESA-N -1 3 196.206 0.132 10 0 ACAEHM Cc1cc([O-])cc[n+]1[O-] 100285533 573788333 /nfs/dbraw/zinc/78/83/33/573788333.db2.gz WZCBZBMRRIYNDU-UHFFFAOYSA-N -1 3 125.127 0.334 10 0 ACAEHM CC(=O)NC1=C([O-])CC(C)(C)CC1=O 238113303 573788549 /nfs/dbraw/zinc/78/85/49/573788549.db2.gz GGPWFVGHYKKYDQ-VIFPVBQESA-N -1 3 197.234 0.932 10 0 ACAEHM CC(C)[C@@]1(C)NC(=O)C=C1[O-] 100265136 573788805 /nfs/dbraw/zinc/78/88/05/573788805.db2.gz MYJPAVUBEKFJJY-MRVPVSSYSA-N -1 3 155.197 0.973 10 0 ACAEHM CC1=C([O-])[C@H](C(C)C)NC1=O 100265117 573789219 /nfs/dbraw/zinc/78/92/19/573789219.db2.gz QIDUAFBTUMVDDC-LURJTMIESA-N -1 3 155.197 0.973 10 0 ACAEHM CC(C)n1[n-]cc(N)c1=O 100287096 573790505 /nfs/dbraw/zinc/79/05/05/573790505.db2.gz VDNTZRNYSPNHMT-UHFFFAOYSA-N -1 3 141.174 0.752 10 0 ACAEHM O=c1cc([C@H]2CSCCN2)[n-]o1 107231809 573790589 /nfs/dbraw/zinc/79/05/89/573790589.db2.gz BXOIDTQPZSUBJJ-ZCFIWIBFSA-N -1 3 186.236 0.345 10 0 ACAEHM CC(C)[C@]1(C)NC(=O)C=C1[O-] 100265139 573790605 /nfs/dbraw/zinc/79/06/05/573790605.db2.gz MYJPAVUBEKFJJY-QMMMGPOBSA-N -1 3 155.197 0.973 10 0 ACAEHM O=c1nc(CCN2CCCCC2)[n-]o1 257874005 573790894 /nfs/dbraw/zinc/79/08/94/573790894.db2.gz AOMDUMCTSGMDFP-UHFFFAOYSA-N -1 3 197.238 0.804 10 0 ACAEHM COC(=O)c1ccc2[n-]oc(=O)c2c1 108460310 573791189 /nfs/dbraw/zinc/79/11/89/573791189.db2.gz HYPSGINFJFYLCL-UHFFFAOYSA-N -1 3 193.158 0.908 10 0 in-vitro ACAEHM O=c1cc([C@H]2CSCCN2)[n-]o1 107231802 573791377 /nfs/dbraw/zinc/79/13/77/573791377.db2.gz UZTZKZMHDWVBNJ-ZCFIWIBFSA-N -1 3 186.236 0.758 10 0 ACAEHM CC(=O)Nc1nc[n-]c(=O)c1C 238102867 573793164 /nfs/dbraw/zinc/79/31/64/573793164.db2.gz GIUKRQKTJPGNHO-UHFFFAOYSA-N -1 3 167.168 0.037 10 0 ACAEHM Cc1nn(C)c(N)c1[S-] 84225283 573796357 /nfs/dbraw/zinc/79/63/57/573796357.db2.gz XOQBYKRSAYRZET-UHFFFAOYSA-N -1 3 143.215 0.599 10 0 ACAEHM Nc1nc2[n-]cnc(=S)c2s1 84225430 573798101 /nfs/dbraw/zinc/79/81/01/573798101.db2.gz QEVPGPISJWIJFJ-UHFFFAOYSA-N -1 3 184.249 0.957 10 0 ACAEHM CC(=O)[N-]Oc1cccc(O)c1 238105554 573796933 /nfs/dbraw/zinc/79/69/33/573796933.db2.gz ZPLBHIQIQMHQGF-UHFFFAOYSA-N -1 3 167.164 0.822 10 0 ACAEHM Cc1cccc(CO)c1[C@H](N)C(=O)[O-] 238520851 573796986 /nfs/dbraw/zinc/79/69/86/573796986.db2.gz ZCACYOPBYQZIJJ-VIFPVBQESA-N -1 3 195.218 0.572 10 0 ACAEHM Cc1cccc(CO)c1[C@@H](N)C(=O)[O-] 238520145 573797372 /nfs/dbraw/zinc/79/73/72/573797372.db2.gz ZCACYOPBYQZIJJ-SECBINFHSA-N -1 3 195.218 0.572 10 0 ACAEHM Cc1ccc(N)cc1[C@@](C)(N)C(=O)[O-] 238514015 573798148 /nfs/dbraw/zinc/79/81/48/573798148.db2.gz PUWOBISQTBZAQM-SNVBAGLBSA-N -1 3 194.234 0.836 10 0 ACAEHM CCC[C@@H](C)CNCc1n[nH]c(=O)[n-]1 308745910 573797792 /nfs/dbraw/zinc/79/77/92/573797792.db2.gz RFNFFTYNQWAPRE-SSDOTTSWSA-N -1 3 198.270 0.624 10 0 ACAEHM Cc1ccc([C@@H](N)C(=O)[O-])c(C=O)c1 258128701 573797839 /nfs/dbraw/zinc/79/78/39/573797839.db2.gz RGTHYUZSSSFHNQ-SECBINFHSA-N -1 3 193.202 0.892 10 0 ACAEHM CN1CC[C@@H](c2c[nH]c(C(=O)[O-])n2)C1 259192677 573797885 /nfs/dbraw/zinc/79/78/85/573797885.db2.gz WZWVYYPDBPMQBX-ZCFIWIBFSA-N -1 3 195.222 0.527 10 0 ACAEHM CN1CC[C@H](c2c[nH]c(C(=O)[O-])n2)C1 259192675 573797930 /nfs/dbraw/zinc/79/79/30/573797930.db2.gz WZWVYYPDBPMQBX-LURJTMIESA-N -1 3 195.222 0.527 10 0 ACAEHM Cc1ncc2[nH]cc([O-])c2n1 238521296 573798547 /nfs/dbraw/zinc/79/85/47/573798547.db2.gz LPYYDZNDWMHTSO-UHFFFAOYSA-N -1 3 149.153 0.972 10 0 ACAEHM CCCCN(CC)CC(=O)[N-]OC 308439047 573805444 /nfs/dbraw/zinc/80/54/44/573805444.db2.gz YDSVGENXZAMPQJ-UHFFFAOYSA-N -1 3 188.271 0.786 10 0 ACAEHM Cc1cccc(N)c1[C@@H](N)C(=O)[O-] 238530311 573808462 /nfs/dbraw/zinc/80/84/62/573808462.db2.gz IHSZYBSPNURMKZ-MRVPVSSYSA-N -1 3 180.207 0.662 10 0 ACAEHM [O-]c1ccccc1[C@H]1OC[C@@H](CO)O1 259194643 573808882 /nfs/dbraw/zinc/80/88/82/573808882.db2.gz KHHYRNCFNHBESN-XCBNKYQSSA-N -1 3 196.202 0.799 10 0 ACAEHM Cc1[n-]n(CC(C)C)c(=O)c1CN 84251642 573811436 /nfs/dbraw/zinc/81/14/36/573811436.db2.gz HYVLOFFTUUUTNL-QMMMGPOBSA-N -1 3 183.255 0.435 10 0 ACAEHM C[C@@H](S[C@@H]1CCN(C)C1)C(=O)[O-] 258960930 573811508 /nfs/dbraw/zinc/81/15/08/573811508.db2.gz CAZXJXNKHVMFOV-RNFRBKRXSA-N -1 3 189.280 0.897 10 0 ACAEHM CC(C)C[C@@H]1CC(=O)[N-]O1 258433847 573812668 /nfs/dbraw/zinc/81/26/68/573812668.db2.gz DHAKBLCVTMOVQO-ZCFIWIBFSA-N -1 3 143.186 0.853 10 0 ACAEHM C[C@@H](S[C@H]1CCN(C)C1)C(=O)[O-] 258960932 573812708 /nfs/dbraw/zinc/81/27/08/573812708.db2.gz CAZXJXNKHVMFOV-RQJHMYQMSA-N -1 3 189.280 0.897 10 0 ACAEHM C[C@H](S[C@H]1CCN(C)C1)C(=O)[O-] 258960925 573812859 /nfs/dbraw/zinc/81/28/59/573812859.db2.gz CAZXJXNKHVMFOV-BQBZGAKWSA-N -1 3 189.280 0.897 10 0 ACAEHM CC(C)C[C@H]1CC(=O)[N-]O1 258433845 573812965 /nfs/dbraw/zinc/81/29/65/573812965.db2.gz DHAKBLCVTMOVQO-LURJTMIESA-N -1 3 143.186 0.853 10 0 ACAEHM CCNCc1c(C(=O)[O-])cnn1CC 257880572 573812992 /nfs/dbraw/zinc/81/29/92/573812992.db2.gz HFEMCARKLUVGPE-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM CC(C)(Cl)[C@H](N)C(=O)[O-] 238134045 573813316 /nfs/dbraw/zinc/81/33/16/573813316.db2.gz JRKIVMWXZAAPSR-GSVOUGTGSA-N -1 3 151.593 0.416 10 0 ACAEHM C[C@@H](CC(=O)[C@H]1CCN(C)C1)C(=O)[O-] 259198761 573813391 /nfs/dbraw/zinc/81/33/91/573813391.db2.gz OJKICURSLZIZMA-YUMQZZPRSA-N -1 3 199.250 0.618 10 0 ACAEHM CC(C)C[C@@H]1CO[C@@H](C(=O)[O-])CN1 257879976 573813516 /nfs/dbraw/zinc/81/35/16/573813516.db2.gz LSQUDNQVPSEXTA-HTQZYQBOSA-N -1 3 187.239 0.474 10 0 ACAEHM CC(C)C[C@@H]1CO[C@H](C(=O)[O-])CN1 257879978 573814612 /nfs/dbraw/zinc/81/46/12/573814612.db2.gz LSQUDNQVPSEXTA-SFYZADRCSA-N -1 3 187.239 0.474 10 0 ACAEHM C[C@@H](CC(=O)[C@@H]1CCN(C)C1)C(=O)[O-] 259198752 573814771 /nfs/dbraw/zinc/81/47/71/573814771.db2.gz OJKICURSLZIZMA-JGVFFNPUSA-N -1 3 199.250 0.618 10 0 ACAEHM Cc1ncc2c(n1)c([O-])cn2C 238522141 573814829 /nfs/dbraw/zinc/81/48/29/573814829.db2.gz SPTPXYLNCJKPCX-UHFFFAOYSA-N -1 3 163.180 0.982 10 0 ACAEHM Cn1cnc2c([n-]c(=O)n2C)c1=S 238522768 573814883 /nfs/dbraw/zinc/81/48/83/573814883.db2.gz FCPVNLPIDWFRGK-UHFFFAOYSA-N -1 3 196.235 0.330 10 0 ACAEHM COc1c(C)[nH]c(=O)[n-]c1=O 100717586 573815161 /nfs/dbraw/zinc/81/51/61/573815161.db2.gz JWBIEBUWKHJYSM-UHFFFAOYSA-N -1 3 156.141 0.205 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](F)c1cccc(O)c1 257883574 573818671 /nfs/dbraw/zinc/81/86/71/573818671.db2.gz SJYWPLFHTCJUAR-YUMQZZPRSA-N -1 3 199.181 0.815 10 0 ACAEHM CC(C)C[C@H]1CO[C@@H](C(=O)[O-])CN1 257879977 573815221 /nfs/dbraw/zinc/81/52/21/573815221.db2.gz LSQUDNQVPSEXTA-JGVFFNPUSA-N -1 3 187.239 0.474 10 0 ACAEHM C[C@@H]1CN=C(SCC(=O)[O-])N1 100720356 573815624 /nfs/dbraw/zinc/81/56/24/573815624.db2.gz SNTRURDFOPAZIK-SCSAIBSYSA-N -1 3 174.225 0.152 10 0 ACAEHM CC(C)(C)[C@@H](F)[C@@H](N)C(=O)[O-] 238133615 573815632 /nfs/dbraw/zinc/81/56/32/573815632.db2.gz XQVQNUYOUPKMEQ-UHNVWZDZSA-N -1 3 163.192 0.783 10 0 ACAEHM Cn1cnc2[nH]c(=O)[n-]c2c1=S 238522416 573815735 /nfs/dbraw/zinc/81/57/35/573815735.db2.gz DSMLYKXJONOLMN-UHFFFAOYSA-N -1 3 182.208 0.319 10 0 ACAEHM C[C@H]1CN=C(SCC(=O)[O-])N1 100720358 573815782 /nfs/dbraw/zinc/81/57/82/573815782.db2.gz SNTRURDFOPAZIK-BYPYZUCNSA-N -1 3 174.225 0.152 10 0 ACAEHM CC(C)(C)[C@@H](F)[C@H](N)C(=O)[O-] 238133647 573815783 /nfs/dbraw/zinc/81/57/83/573815783.db2.gz XQVQNUYOUPKMEQ-WHFBIAKZSA-N -1 3 163.192 0.783 10 0 ACAEHM Cn1c([O-])c(N=O)c(Cl)nc1=O 238521895 573816101 /nfs/dbraw/zinc/81/61/01/573816101.db2.gz WCENSMOPJDTTSL-UHFFFAOYSA-N -1 3 189.558 0.125 10 0 ACAEHM Cn1c(=O)[n-]c(Cl)c(N=O)c1=O 238521895 573816108 /nfs/dbraw/zinc/81/61/08/573816108.db2.gz WCENSMOPJDTTSL-UHFFFAOYSA-N -1 3 189.558 0.125 10 0 ACAEHM C[C@H](CC(=O)[C@@H]1CCN(C)C1)C(=O)[O-] 259198747 573816281 /nfs/dbraw/zinc/81/62/81/573816281.db2.gz OJKICURSLZIZMA-HTQZYQBOSA-N -1 3 199.250 0.618 10 0 ACAEHM CC(=O)Sc1nc2ncncc2[n-]1 238133795 573816619 /nfs/dbraw/zinc/81/66/19/573816619.db2.gz SIZDMWJIGWGPLQ-UHFFFAOYSA-N -1 3 194.219 0.992 10 0 ACAEHM CC(=O)Sc1nc2c[n-]cnc-2n1 238133795 573816626 /nfs/dbraw/zinc/81/66/26/573816626.db2.gz SIZDMWJIGWGPLQ-UHFFFAOYSA-N -1 3 194.219 0.992 10 0 ACAEHM CC(=O)Sc1nc2cnc[n-]c-2n1 238133795 573816631 /nfs/dbraw/zinc/81/66/31/573816631.db2.gz SIZDMWJIGWGPLQ-UHFFFAOYSA-N -1 3 194.219 0.992 10 0 ACAEHM CC(=O)Sc1nc2cncnc2[n-]1 238133795 573816638 /nfs/dbraw/zinc/81/66/38/573816638.db2.gz SIZDMWJIGWGPLQ-UHFFFAOYSA-N -1 3 194.219 0.992 10 0 ACAEHM Nc1ncc(-c2ccncc2)c(=O)[n-]1 258434963 573816649 /nfs/dbraw/zinc/81/66/49/573816649.db2.gz DTVUXDZTMGLVPB-UHFFFAOYSA-N -1 3 188.190 0.826 10 0 ACAEHM CC(C)(Cl)[C@@H](N)C(=O)[O-] 238132944 573817065 /nfs/dbraw/zinc/81/70/65/573817065.db2.gz JRKIVMWXZAAPSR-VKHMYHEASA-N -1 3 151.593 0.416 10 0 ACAEHM Nc1cnc2c([O-])cccn12 258433866 573817237 /nfs/dbraw/zinc/81/72/37/573817237.db2.gz DHQQFEUZRVBLJS-UHFFFAOYSA-N -1 3 149.153 0.622 10 0 ACAEHM CC(C)C[C@H]1CO[C@H](C(=O)[O-])CN1 257879979 573817255 /nfs/dbraw/zinc/81/72/55/573817255.db2.gz LSQUDNQVPSEXTA-YUMQZZPRSA-N -1 3 187.239 0.474 10 0 ACAEHM Cc1c([O-])nc([C@@H]2CC[NH2+]C2)[n-]c1=O 257883370 573817785 /nfs/dbraw/zinc/81/77/85/573817785.db2.gz VTTAWSOIZHEVEM-ZCFIWIBFSA-N -1 3 195.222 0.273 10 0 ACAEHM C[C@H]1C[C@@H](O)C=CCC([O-])=CC(=O)O1 308446719 573817807 /nfs/dbraw/zinc/81/78/07/573817807.db2.gz MVKKKYNXENCTKJ-YUMQZZPRSA-N -1 3 198.218 0.588 10 0 ACAEHM O=C1[N-]C(=O)[C@H](c2ccoc2)N1 109005139 573818486 /nfs/dbraw/zinc/81/84/86/573818486.db2.gz BPLRBENVEUXSAX-YFKPBYRVSA-N -1 3 166.136 0.160 10 0 ACAEHM CN1CCCC[C@@H]1Cc1nc(=O)o[n-]1 258146543 573818710 /nfs/dbraw/zinc/81/87/10/573818710.db2.gz VSXDQNMHJGVWIR-SSDOTTSWSA-N -1 3 197.238 0.802 10 0 ACAEHM C[C@@H]1C[C@@H](O)C=CCC([O-])=CC(=O)O1 308446716 573820274 /nfs/dbraw/zinc/82/02/74/573820274.db2.gz MVKKKYNXENCTKJ-SFYZADRCSA-N -1 3 198.218 0.588 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(O)cc1C=O 258147926 573819753 /nfs/dbraw/zinc/81/97/53/573819753.db2.gz TWJDGOGXNZRNQA-QMMMGPOBSA-N -1 3 195.174 0.289 10 0 ACAEHM CCNCc1snnc1C(=O)[O-] 257883113 573819842 /nfs/dbraw/zinc/81/98/42/573819842.db2.gz HOFAYXISMARYNG-UHFFFAOYSA-N -1 3 187.224 0.346 10 0 ACAEHM CCC[C@@H](C)COC[C@H](N)C(=O)[O-] 233274950 573819980 /nfs/dbraw/zinc/81/99/80/573819980.db2.gz OVDJABNUAWQDQZ-SFYZADRCSA-N -1 3 189.255 0.851 10 0 ACAEHM COC(=O)N1Cc2[n-]oc(=O)c2[C@H]1C 107238317 573820021 /nfs/dbraw/zinc/82/00/21/573820021.db2.gz XERHZSSHLNUPFZ-SCSAIBSYSA-N -1 3 198.178 0.611 10 0 ACAEHM CC(C)CNCS(=O)[O-] 238135262 573820415 /nfs/dbraw/zinc/82/04/15/573820415.db2.gz YTCWEGNVFBLXAA-UHFFFAOYSA-N -1 3 151.231 0.411 10 0 ACAEHM O=c1[n-]c(CCCO)nc2c1COC2 257883488 573821717 /nfs/dbraw/zinc/82/17/17/573821717.db2.gz VWSBXDXWALSWTR-UHFFFAOYSA-N -1 3 196.206 0.137 10 0 ACAEHM C[C@H]1C[C@H](O)C=CCC([O-])=CC(=O)O1 308446714 573821532 /nfs/dbraw/zinc/82/15/32/573821532.db2.gz MVKKKYNXENCTKJ-JGVFFNPUSA-N -1 3 198.218 0.588 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](F)c1cccc(O)c1 257883566 573821860 /nfs/dbraw/zinc/82/18/60/573821860.db2.gz SJYWPLFHTCJUAR-HTQZYQBOSA-N -1 3 199.181 0.815 10 0 ACAEHM O=C(NC1COC1)c1ccc([O-])cc1 87196002 573821910 /nfs/dbraw/zinc/82/19/10/573821910.db2.gz VXSSBUOCDSOXFI-UHFFFAOYSA-N -1 3 193.202 0.521 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](F)c1cccc(O)c1 257883571 573821944 /nfs/dbraw/zinc/82/19/44/573821944.db2.gz SJYWPLFHTCJUAR-SFYZADRCSA-N -1 3 199.181 0.815 10 0 ACAEHM CN1C(=O)Cc2cc(N)cc([O-])c21 257883233 573822019 /nfs/dbraw/zinc/82/20/19/573822019.db2.gz HTSLQKCAJQZAQC-UHFFFAOYSA-N -1 3 178.191 0.493 10 0 ACAEHM CN[C@@H](/C=C/C(=O)[O-])c1ccc[nH]1 259202778 573822276 /nfs/dbraw/zinc/82/22/76/573822276.db2.gz FLWRNLGMOSQPPO-KPJROHGDSA-N -1 3 180.207 0.916 10 0 ACAEHM C[C@@]1(c2nnc(C=O)[n-]2)CCCO1 259623001 573833139 /nfs/dbraw/zinc/83/31/39/573833139.db2.gz FJYJMNNGVUEPMF-QMMMGPOBSA-N -1 3 181.195 0.643 10 0 ACAEHM Cc1nc(CO)c(CO)cc1[O-] 238527045 573828262 /nfs/dbraw/zinc/82/82/62/573828262.db2.gz VMVAUCDSYIKPML-UHFFFAOYSA-N -1 3 169.180 0.080 10 0 ACAEHM Cc1cccc(N)c1[C@@](C)(N)C(=O)[O-] 238531154 573829369 /nfs/dbraw/zinc/82/93/69/573829369.db2.gz XKDCIFMVMTZZIC-SNVBAGLBSA-N -1 3 194.234 0.836 10 0 ACAEHM O=C([O-])C[C@H]1CNC[C@H](C2CC2)O1 87204717 573828779 /nfs/dbraw/zinc/82/87/79/573828779.db2.gz NQDSKTFQHPPNHD-JGVFFNPUSA-N -1 3 185.223 0.228 10 0 ACAEHM NOCCc1ccc(O)c(F)c1[O-] 258143023 573828821 /nfs/dbraw/zinc/82/88/21/573828821.db2.gz SSBGSCOHNYRJKC-UHFFFAOYSA-N -1 3 187.170 0.670 10 0 ACAEHM C[C@@H]1NCc2nc[n-]c(=O)c21 259205491 573829068 /nfs/dbraw/zinc/82/90/68/573829068.db2.gz JIEUHWRQNLMUTP-BYPYZUCNSA-N -1 3 151.169 0.346 10 0 ACAEHM O=C([O-])C[C@H]1CNC[C@@H](C2CC2)O1 87204713 573829127 /nfs/dbraw/zinc/82/91/27/573829127.db2.gz NQDSKTFQHPPNHD-YUMQZZPRSA-N -1 3 185.223 0.228 10 0 ACAEHM Cn1ccnc1-c1nnc(Cl)[n-]1 122845348 573829219 /nfs/dbraw/zinc/82/92/19/573829219.db2.gz YCGVGSBEHHONNI-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cn1ccnc1-c1n[n-]c(Cl)n1 122845348 573829224 /nfs/dbraw/zinc/82/92/24/573829224.db2.gz YCGVGSBEHHONNI-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM Cn1ccnc1-c1nc(Cl)n[n-]1 122845348 573829232 /nfs/dbraw/zinc/82/92/32/573829232.db2.gz YCGVGSBEHHONNI-UHFFFAOYSA-N -1 3 183.602 0.859 10 0 ACAEHM CC(C)n1cc(C(=O)[O-])nc1N 257886340 573829235 /nfs/dbraw/zinc/82/92/35/573829235.db2.gz LDULGZCBDCNLFI-UHFFFAOYSA-N -1 3 169.184 0.744 10 0 ACAEHM CC[C@@]1(C)CNC[C@@H](CC(=O)[O-])O1 87204801 573829272 /nfs/dbraw/zinc/82/92/72/573829272.db2.gz OVUWUNPEMJVGMC-APPZFPTMSA-N -1 3 187.239 0.618 10 0 ACAEHM CN1CC[C@H](C(=O)[C@@H]2C[C@H]2C(=O)[O-])C1 259206558 573833988 /nfs/dbraw/zinc/83/39/88/573833988.db2.gz OXLZZMOGQSJRLZ-XLPZGREQSA-N -1 3 197.234 0.228 10 0 ACAEHM C[C@@]1(c2n[n-]c(C=O)n2)CCCO1 259623001 573833145 /nfs/dbraw/zinc/83/31/45/573833145.db2.gz FJYJMNNGVUEPMF-QMMMGPOBSA-N -1 3 181.195 0.643 10 0 ACAEHM CN1CC[C@H](C(=O)[C@H]2C[C@H]2C(=O)[O-])C1 259206555 573833148 /nfs/dbraw/zinc/83/31/48/573833148.db2.gz OXLZZMOGQSJRLZ-BIIVOSGPSA-N -1 3 197.234 0.228 10 0 ACAEHM C[C@@]1(c2nc(C=O)n[n-]2)CCCO1 259623001 573833149 /nfs/dbraw/zinc/83/31/49/573833149.db2.gz FJYJMNNGVUEPMF-QMMMGPOBSA-N -1 3 181.195 0.643 10 0 ACAEHM CC(=O)NC1=C([O-])CC(C)(C)CC1=O 238141564 573833665 /nfs/dbraw/zinc/83/36/65/573833665.db2.gz GGPWFVGHYKKYDQ-SECBINFHSA-N -1 3 197.234 0.932 10 0 ACAEHM CN1CC[C@H](C(=O)[C@H]2C[C@@H]2C(=O)[O-])C1 259206556 573834067 /nfs/dbraw/zinc/83/40/67/573834067.db2.gz OXLZZMOGQSJRLZ-FXQIFTODSA-N -1 3 197.234 0.228 10 0 ACAEHM C[C@]1(c2nnc(C=O)[n-]2)CCCO1 259622995 573836722 /nfs/dbraw/zinc/83/67/22/573836722.db2.gz FJYJMNNGVUEPMF-MRVPVSSYSA-N -1 3 181.195 0.643 10 0 ACAEHM C[C@]1(c2n[n-]c(C=O)n2)CCCO1 259622995 573836730 /nfs/dbraw/zinc/83/67/30/573836730.db2.gz FJYJMNNGVUEPMF-MRVPVSSYSA-N -1 3 181.195 0.643 10 0 ACAEHM C[C@]1(c2nc(C=O)n[n-]2)CCCO1 259622995 573836734 /nfs/dbraw/zinc/83/67/34/573836734.db2.gz FJYJMNNGVUEPMF-MRVPVSSYSA-N -1 3 181.195 0.643 10 0 ACAEHM [O-]c1ccn2c(CCCO)ncc2c1 257886603 573836138 /nfs/dbraw/zinc/83/61/38/573836138.db2.gz WJQSNCNHESPDEN-UHFFFAOYSA-N -1 3 192.218 0.965 10 0 ACAEHM CC(=O)c1cnn2cc([O-])cnc12 238155001 573836788 /nfs/dbraw/zinc/83/67/88/573836788.db2.gz SZRVOWQRCHYPCZ-UHFFFAOYSA-N -1 3 177.163 0.638 10 0 ACAEHM O=C1CN(C2CC2)C(=O)[N-]1 100959299 573836849 /nfs/dbraw/zinc/83/68/49/573836849.db2.gz YMTMFAGRVFBTCZ-UHFFFAOYSA-N -1 3 140.142 0.217 10 0 ACAEHM COCCCCN(C)/C=C/C(=O)[O-] 397423207 573839605 /nfs/dbraw/zinc/83/96/05/573839605.db2.gz OQVXCDNSBLPZKJ-FNORWQNLSA-N -1 3 187.239 0.943 10 0 ACAEHM Cc1[nH]c(=O)[n-]c(=O)c1OCC(C)C 238157297 573840891 /nfs/dbraw/zinc/84/08/91/573840891.db2.gz HKYMBIFQPMQTOZ-UHFFFAOYSA-N -1 3 198.222 0.406 10 0 ACAEHM Cc1c[nH]c(=O)c([C@@](C)(N)C(=O)[O-])c1 238534564 573841189 /nfs/dbraw/zinc/84/11/89/573841189.db2.gz CSDSGMKLDLWTQJ-SECBINFHSA-N -1 3 196.206 0.354 10 0 ACAEHM CN(C)Cc1[nH]ncc1C(=O)[O-] 257887349 573843060 /nfs/dbraw/zinc/84/30/60/573843060.db2.gz IGCLTFHJMFAWFB-UHFFFAOYSA-N -1 3 169.184 0.170 10 0 ACAEHM Cc1c(C(=O)[O-])n(C)oc1=N 238536268 573845019 /nfs/dbraw/zinc/84/50/19/573845019.db2.gz QLYADVSMWSNJSO-UHFFFAOYSA-N -1 3 156.141 0.104 10 0 ACAEHM Nc1cnc(=O)[n-]c1CF 258516984 573845176 /nfs/dbraw/zinc/84/51/76/573845176.db2.gz LWTNMWATJLPCEP-UHFFFAOYSA-N -1 3 143.121 0.234 10 0 ACAEHM COC(=O)c1[n-]c(=S)[nH]c1C 258159122 573845206 /nfs/dbraw/zinc/84/52/06/573845206.db2.gz QJZBTIOYPUQNGW-UHFFFAOYSA-N -1 3 172.209 0.793 10 0 ACAEHM COc1cc([O-])c(CON)cc1F 258150703 573845628 /nfs/dbraw/zinc/84/56/28/573845628.db2.gz UDDGNKRVRJTSSO-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM CC(C)[C@H](C[NH3+])P(=O)([O-])[O-] 238152987 573850399 /nfs/dbraw/zinc/85/03/99/573850399.db2.gz PXAVHTSUKTZIBV-YFKPBYRVSA-N -1 3 167.145 0.147 10 0 ACAEHM Cc1nccc(CN[C@@H](C)C(=O)[O-])n1 43627372 573850401 /nfs/dbraw/zinc/85/04/01/573850401.db2.gz ZMRJIWRMRJQJBT-LURJTMIESA-N -1 3 195.222 0.348 10 0 ACAEHM CC(=O)N1C(=O)[N-]C(=O)[C@H]1CC(C)C 238152507 573850459 /nfs/dbraw/zinc/85/04/59/573850459.db2.gz KWVAKNGRPGSGSV-SSDOTTSWSA-N -1 3 198.222 0.499 10 0 ACAEHM C[C@@]1(CN2CC(=O)[N-]C2=O)CCCO1 87260292 573852272 /nfs/dbraw/zinc/85/22/72/573852272.db2.gz MRSNNABDPJIINH-VIFPVBQESA-N -1 3 198.222 0.107 10 0 ACAEHM C[C@@H](Oc1ccccc1CN)C(=O)[O-] 43623356 573853433 /nfs/dbraw/zinc/85/34/33/573853433.db2.gz RBBHXZJLMRYABK-SSDOTTSWSA-N -1 3 195.218 0.997 10 0 ACAEHM CO[N-]C(=O)Cc1ccncc1 109497190 573853649 /nfs/dbraw/zinc/85/36/49/573853649.db2.gz BJTGUGVXXBGFQA-UHFFFAOYSA-N -1 3 166.180 0.302 10 0 ACAEHM NC(=O)CCc1ccc([O-])cc1F 238539790 573853702 /nfs/dbraw/zinc/85/37/02/573853702.db2.gz FVTBUBZLDNXGJA-UHFFFAOYSA-N -1 3 183.182 0.949 10 0 ACAEHM CCC1(O)CN(C[C@@H](C)C(=O)[O-])C1 84359667 573853905 /nfs/dbraw/zinc/85/39/05/573853905.db2.gz KPVNILSNUUHAGP-SSDOTTSWSA-N -1 3 187.239 0.164 10 0 ACAEHM CO[N-]C(=O)CN(C)CC1CCC1 308455565 573855309 /nfs/dbraw/zinc/85/53/09/573855309.db2.gz FYISVDRRNOEGGP-UHFFFAOYSA-N -1 3 186.255 0.396 10 0 ACAEHM O=Cc1nc([O-])cs1 84327290 573856248 /nfs/dbraw/zinc/85/62/48/573856248.db2.gz GQOJOEXQHRLDFP-UHFFFAOYSA-N -1 3 129.140 0.661 10 0 ACAEHM Cc1cnc(NC(C)C)[n-]c1=O 238166943 573855370 /nfs/dbraw/zinc/85/53/70/573855370.db2.gz LLHYQYQCNPKWQC-UHFFFAOYSA-N -1 3 167.212 0.899 10 0 ACAEHM Cc1nccc(CN[C@H](C)C(=O)[O-])n1 43627374 573855383 /nfs/dbraw/zinc/85/53/83/573855383.db2.gz ZMRJIWRMRJQJBT-ZCFIWIBFSA-N -1 3 195.222 0.348 10 0 ACAEHM Cc1cccc([C@H](N)CO)c1C(=O)[O-] 238547070 573859405 /nfs/dbraw/zinc/85/94/05/573859405.db2.gz HRGTZHAQITTYJQ-MRVPVSSYSA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1cc(C)c([C@@H](N)C(=O)[O-])c(N)n1 238546190 573859698 /nfs/dbraw/zinc/85/96/98/573859698.db2.gz RGXDEJFAYBMRKW-SSDOTTSWSA-N -1 3 195.222 0.365 10 0 ACAEHM CC(C)(C)[C@H](F)[C@@H](N)C(=O)[O-] 238169852 573862739 /nfs/dbraw/zinc/86/27/39/573862739.db2.gz XQVQNUYOUPKMEQ-RFZPGFLSSA-N -1 3 163.192 0.783 10 0 ACAEHM O=c1c2c([n-]n1C1CC1)CNCC2 257891154 573862755 /nfs/dbraw/zinc/86/27/55/573862755.db2.gz NKKRNDHSRLKUIY-UHFFFAOYSA-N -1 3 179.223 0.569 10 0 ACAEHM C[C@@H]1CCN(C/C=C\C(=O)[O-])C[C@H]1O 308457726 573863341 /nfs/dbraw/zinc/86/33/41/573863341.db2.gz YFUKQPLBFWCXTK-BNEREYBLSA-N -1 3 199.250 0.330 10 0 ACAEHM C[C@@H]1CCN(C/C=C\C(=O)[O-])C[C@@H]1O 308457730 573862932 /nfs/dbraw/zinc/86/29/32/573862932.db2.gz YFUKQPLBFWCXTK-HVSMVGKISA-N -1 3 199.250 0.330 10 0 ACAEHM Nc1nc2c(c(=O)[n-]1)CCSCC2 257890678 573863091 /nfs/dbraw/zinc/86/30/91/573863091.db2.gz WZRPZLFLKSDBMI-UHFFFAOYSA-N -1 3 197.263 0.596 10 0 ACAEHM C#CCCN1CC([C@@H](C)C(=O)[O-])C1 130134594 573863096 /nfs/dbraw/zinc/86/30/96/573863096.db2.gz PUKQGTHZPUULHJ-MRVPVSSYSA-N -1 3 181.235 0.662 10 0 ACAEHM C#CCCN1CC([C@H](C)C(=O)[O-])C1 130134424 573863736 /nfs/dbraw/zinc/86/37/36/573863736.db2.gz PUKQGTHZPUULHJ-QMMMGPOBSA-N -1 3 181.235 0.662 10 0 ACAEHM CC(C)(C)[C@H](F)[C@H](N)C(=O)[O-] 238169873 573864148 /nfs/dbraw/zinc/86/41/48/573864148.db2.gz XQVQNUYOUPKMEQ-CRCLSJGQSA-N -1 3 163.192 0.783 10 0 ACAEHM CC1(C)NCc2c1nc[n-]c2=O 238172042 573863891 /nfs/dbraw/zinc/86/38/91/573863891.db2.gz VXROEDRTICXSAF-UHFFFAOYSA-N -1 3 165.196 0.521 10 0 ACAEHM Cc1cccc([C@](N)(CO)C(=O)[O-])c1 238548304 573868586 /nfs/dbraw/zinc/86/85/86/573868586.db2.gz FCBGQYSDUHOONS-SNVBAGLBSA-N -1 3 195.218 0.226 10 0 ACAEHM O=C([O-])[C@@H](O)[C@@H]1NCc2ccccc21 84379320 573868593 /nfs/dbraw/zinc/86/85/93/573868593.db2.gz QGRQNCJMHWFQRQ-BDAKNGLRSA-N -1 3 193.202 0.276 10 0 ACAEHM O=C([O-])CNc1nc2c([nH]1)CCCC2 258165309 573868763 /nfs/dbraw/zinc/86/87/63/573868763.db2.gz TVQUYGMLFNJDHS-UHFFFAOYSA-N -1 3 195.222 0.785 10 0 ACAEHM C[C@@H](CN1CCCC1)N/C=C\C(=O)[O-] 308458964 573869495 /nfs/dbraw/zinc/86/94/95/573869495.db2.gz ZBANEWCUERUXAI-WBSSQXGSSA-N -1 3 198.266 0.659 10 0 ACAEHM Cn1ccc([C@](C)(N)C(=O)[O-])c1 238550441 573870886 /nfs/dbraw/zinc/87/08/86/573870886.db2.gz XELKBBCMQVLUDG-QMMMGPOBSA-N -1 3 168.196 0.284 10 0 ACAEHM Cn1ccc([C@@](C)(N)C(=O)[O-])c1 238550282 573871882 /nfs/dbraw/zinc/87/18/82/573871882.db2.gz XELKBBCMQVLUDG-MRVPVSSYSA-N -1 3 168.196 0.284 10 0 ACAEHM Cc1cn(-c2cc(=O)[n-]c(C)n2)cn1 238550806 573873211 /nfs/dbraw/zinc/87/32/11/573873211.db2.gz WVVIMWVVKVGKCV-UHFFFAOYSA-N -1 3 190.206 0.985 10 0 ACAEHM C[C@]1(c2ccoc2)NC(=O)[N-]C1=O 87290566 573873262 /nfs/dbraw/zinc/87/32/62/573873262.db2.gz OSPVJEDNZNLRQD-MRVPVSSYSA-N -1 3 180.163 0.334 10 0 ACAEHM C[C@@]1(c2ccoc2)NC(=O)[N-]C1=O 87290565 573873769 /nfs/dbraw/zinc/87/37/69/573873769.db2.gz OSPVJEDNZNLRQD-QMMMGPOBSA-N -1 3 180.163 0.334 10 0 ACAEHM O=C(c1cnn[n-]1)[C@H]1CCCOC1 225030029 573882136 /nfs/dbraw/zinc/88/21/36/573882136.db2.gz AXYAVEYOMPEAHR-LURJTMIESA-N -1 3 181.195 0.414 10 0 ACAEHM O=C(c1c[n-]nn1)[C@H]1CCCOC1 225030029 573882139 /nfs/dbraw/zinc/88/21/39/573882139.db2.gz AXYAVEYOMPEAHR-LURJTMIESA-N -1 3 181.195 0.414 10 0 ACAEHM O=C(c1cn[n-]n1)[C@H]1CCCOC1 225030029 573882146 /nfs/dbraw/zinc/88/21/46/573882146.db2.gz AXYAVEYOMPEAHR-LURJTMIESA-N -1 3 181.195 0.414 10 0 ACAEHM O=c1[nH]ccc([O-])c1F 76572252 573882791 /nfs/dbraw/zinc/88/27/91/573882791.db2.gz ARAXQZDZCKTHNA-UHFFFAOYSA-N -1 3 129.090 0.220 10 0 ACAEHM OC1CC(c2n[nH]c(=S)[n-]2)C1 84421399 573883031 /nfs/dbraw/zinc/88/30/31/573883031.db2.gz QEKDDWVRDMKISF-UHFFFAOYSA-N -1 3 171.225 0.332 10 0 ACAEHM Cn1nnc2c(N)c([O-])ccc21 238554341 573885124 /nfs/dbraw/zinc/88/51/24/573885124.db2.gz QOBIRWRUDASNRA-UHFFFAOYSA-N -1 3 164.168 0.256 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccc(CCO)c1 259577402 573886894 /nfs/dbraw/zinc/88/68/94/573886894.db2.gz XXPQCRXPGDVIEJ-SECBINFHSA-N -1 3 195.218 0.306 10 0 ACAEHM COc1nc(C2(N)CC2)[n-]c(=O)c1C 257892862 573887250 /nfs/dbraw/zinc/88/72/50/573887250.db2.gz XLGGZWFAKGZOSM-UHFFFAOYSA-N -1 3 195.222 0.447 10 0 ACAEHM CN(C)CCc1nc(C(=O)[O-])co1 257893444 573887534 /nfs/dbraw/zinc/88/75/34/573887534.db2.gz BERGHVAELWDVJG-UHFFFAOYSA-N -1 3 184.195 0.477 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccccc1=O 238561907 573888484 /nfs/dbraw/zinc/88/84/84/573888484.db2.gz KVJPCFOBUABZSN-MRVPVSSYSA-N -1 3 179.175 0.131 10 0 ACAEHM Nc1cccc([C@@H](N)C(=O)[O-])c1F 238561531 573888558 /nfs/dbraw/zinc/88/85/58/573888558.db2.gz XSENNFJZQBUFJD-SSDOTTSWSA-N -1 3 184.170 0.492 10 0 ACAEHM N[C@@H]1CC(=O)c2c(C(=O)[O-])cccc21 238562126 573888735 /nfs/dbraw/zinc/88/87/35/573888735.db2.gz MJANBOICIAXMKE-SSDOTTSWSA-N -1 3 191.186 0.971 10 0 ACAEHM N[C@H](C(=O)[O-])c1cccc(CCO)c1 259577407 573888763 /nfs/dbraw/zinc/88/87/63/573888763.db2.gz XXPQCRXPGDVIEJ-VIFPVBQESA-N -1 3 195.218 0.306 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccc(F)c1CO 238561368 573889396 /nfs/dbraw/zinc/88/93/96/573889396.db2.gz IIEQZFMKNQCNFD-MRVPVSSYSA-N -1 3 199.181 0.402 10 0 ACAEHM O=C1[N-]C(=O)[C@@]2(C(F)(F)F)C[C@@H]12 238562268 573889172 /nfs/dbraw/zinc/88/91/72/573889172.db2.gz XXBJWKWEEMBSOI-JLAZNSOCSA-N -1 3 179.097 0.211 10 0 ACAEHM N[C@@H]1CC(=O)c2ccc([O-])cc21 238562717 573891685 /nfs/dbraw/zinc/89/16/85/573891685.db2.gz CGSDNHHMXCMSPP-MRVPVSSYSA-N -1 3 163.176 0.978 10 0 ACAEHM Cc1[n-]c(=O)nc2nc(N)ncc12 238561316 573891817 /nfs/dbraw/zinc/89/18/17/573891817.db2.gz BJMOTODNVZJSCW-UHFFFAOYSA-N -1 3 177.167 0.016 10 0 ACAEHM N[C@@H](C(=O)[O-])C1C=COC1=O 238562341 573891919 /nfs/dbraw/zinc/89/19/19/573891919.db2.gz LEUGBDAWHPZQDF-SCSAIBSYSA-N -1 3 157.125 0.070 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccc2n[nH]cc12 238561729 573892367 /nfs/dbraw/zinc/89/23/67/573892367.db2.gz VATNKRFJTYQFCL-MRVPVSSYSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@@H]1CC(=O)c2ccc(C(=O)[O-])cc21 238562529 573892471 /nfs/dbraw/zinc/89/24/71/573892471.db2.gz UISDNTCBSLXPEQ-MRVPVSSYSA-N -1 3 191.186 0.971 10 0 ACAEHM N[C@@H]1CC(=O)c2cccc(C(=O)[O-])c21 238562932 573893969 /nfs/dbraw/zinc/89/39/69/573893969.db2.gz QNHUKUWHWCHULZ-SSDOTTSWSA-N -1 3 191.186 0.971 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnc(Cl)nc1 238562968 573894890 /nfs/dbraw/zinc/89/48/90/573894890.db2.gz FOAPTLOLHAAMDC-SCSAIBSYSA-N -1 3 187.586 0.214 10 0 ACAEHM Cc1cc2c(o1)CNC[C@H]2C(=O)[O-] 76604862 573897490 /nfs/dbraw/zinc/89/74/90/573897490.db2.gz PLFSUNXBPPPAMH-SSDOTTSWSA-N -1 3 181.191 0.859 10 0 ACAEHM O=Cc1cc(C=O)c(C=O)[n-]1 45793520 573899764 /nfs/dbraw/zinc/89/97/64/573899764.db2.gz VUXRQLMUKQMWRO-UHFFFAOYSA-N -1 3 151.121 0.452 10 0 ACAEHM CC1=NNc2nc(C)[n-]c(=O)c2C1 238191107 573903802 /nfs/dbraw/zinc/90/38/02/573903802.db2.gz MJDIGSFCENHKDL-UHFFFAOYSA-N -1 3 178.195 0.422 10 0 ACAEHM CC1=NNc2nc[n-]c(=O)c2C1 238191138 573906040 /nfs/dbraw/zinc/90/60/40/573906040.db2.gz ZNADUQQAEBGLBI-UHFFFAOYSA-N -1 3 164.168 0.114 10 0 ACAEHM NCc1ncc2cc([O-])ccn12 258453289 573905140 /nfs/dbraw/zinc/90/51/40/573905140.db2.gz GDRZXDIOCGVHMY-UHFFFAOYSA-N -1 3 163.180 0.499 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](F)C1CC1 258450252 573905211 /nfs/dbraw/zinc/90/52/11/573905211.db2.gz FWIUXOUXWYOVNU-WHFBIAKZSA-N -1 3 147.149 0.146 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](F)C1CC1 258450250 573905980 /nfs/dbraw/zinc/90/59/80/573905980.db2.gz FWIUXOUXWYOVNU-RFZPGFLSSA-N -1 3 147.149 0.146 10 0 ACAEHM O=C([O-])Cc1nc([C@H]2CCCN2)co1 258178233 573905789 /nfs/dbraw/zinc/90/57/89/573905789.db2.gz UUNPRDJTHHKTKV-ZCFIWIBFSA-N -1 3 196.206 0.726 10 0 ACAEHM CC(C)OCN1C(=O)[N-]C(=O)[C@@H]1C 238195261 573907776 /nfs/dbraw/zinc/90/77/76/573907776.db2.gz MXDXDMKOSUZFHG-LURJTMIESA-N -1 3 186.211 0.309 10 0 ACAEHM CCN1CC([C@H](F)C(=O)[O-])C1 258450194 573908011 /nfs/dbraw/zinc/90/80/11/573908011.db2.gz FSTGOLARYIULFL-LURJTMIESA-N -1 3 161.176 0.361 10 0 ACAEHM CCN1CC([C@@H](F)C(=O)[O-])C1 258450195 573908125 /nfs/dbraw/zinc/90/81/25/573908125.db2.gz FSTGOLARYIULFL-ZCFIWIBFSA-N -1 3 161.176 0.361 10 0 ACAEHM CC(C)(C)[C@](N)(CF)C(=O)[O-] 258453437 573909685 /nfs/dbraw/zinc/90/96/85/573909685.db2.gz GIFVXMULFXXPDF-ZETCQYMHSA-N -1 3 163.192 0.784 10 0 ACAEHM O=C([O-])[C@@H]1C[C@H]1NCc1cccnc1 259236050 573912741 /nfs/dbraw/zinc/91/27/41/573912741.db2.gz LGVXRUWXBWRHMF-RKDXNWHRSA-N -1 3 192.218 0.644 10 0 ACAEHM CC(=O)O[C@@H]1CCC(=O)C=C1[O-] 238183423 573911694 /nfs/dbraw/zinc/91/16/94/573911694.db2.gz VEFYQOOBOFRAIZ-MRVPVSSYSA-N -1 3 170.164 0.240 10 0 ACAEHM CC(=O)O[C@@H]1CCC([O-])=CC1=O 238183423 573911700 /nfs/dbraw/zinc/91/17/00/573911700.db2.gz VEFYQOOBOFRAIZ-MRVPVSSYSA-N -1 3 170.164 0.240 10 0 ACAEHM CC(=O)Nc1c([O-])cccc1CNO 258179178 573912355 /nfs/dbraw/zinc/91/23/55/573912355.db2.gz WMKAGLIYDXEWOS-UHFFFAOYSA-N -1 3 196.206 0.829 10 0 ACAEHM O=C([O-])C[C@@H](F)CN1CCCC1 257898158 573912672 /nfs/dbraw/zinc/91/26/72/573912672.db2.gz OOAXKVPCOQEPRM-SSDOTTSWSA-N -1 3 175.203 0.895 10 0 ACAEHM O=C([O-])[C@@H]1C[C@@H]1NCc1cccnc1 259236039 573915972 /nfs/dbraw/zinc/91/59/72/573915972.db2.gz LGVXRUWXBWRHMF-BDAKNGLRSA-N -1 3 192.218 0.644 10 0 ACAEHM Cc1ncc2n1C[C@H](CC(=O)[O-])NC2 76636434 573915719 /nfs/dbraw/zinc/91/57/19/573915719.db2.gz IPIWPFZAEITHCC-ZETCQYMHSA-N -1 3 195.222 0.138 10 0 ACAEHM CC(C)(C)c1n[nH]c(C(=O)[N-]C#N)n1 87445865 573917410 /nfs/dbraw/zinc/91/74/10/573917410.db2.gz JDTVWLGGHPHNBU-UHFFFAOYSA-N -1 3 193.210 0.313 10 0 ACAEHM O=C([O-])[C@H]1C[C@@H]1NCc1cccnc1 259236046 573917746 /nfs/dbraw/zinc/91/77/46/573917746.db2.gz LGVXRUWXBWRHMF-IUCAKERBSA-N -1 3 192.218 0.644 10 0 ACAEHM Nc1ncc(Cc2ccco2)c(=O)[n-]1 257899114 573917971 /nfs/dbraw/zinc/91/79/71/573917971.db2.gz AGENTBRFDLVGMA-UHFFFAOYSA-N -1 3 191.190 0.948 10 0 ACAEHM CC[C@H](C)NCc1n[nH]c(=O)[n-]1 42040253 573919847 /nfs/dbraw/zinc/91/98/47/573919847.db2.gz HYQTZWGPLDDKSO-YFKPBYRVSA-N -1 3 170.216 0.398 10 0 ACAEHM Cc1noc([N-]CC(F)(F)CN)n1 235804512 573923086 /nfs/dbraw/zinc/92/30/86/573923086.db2.gz SQXJFAVAIFSPMO-UHFFFAOYSA-N -1 3 192.169 0.384 10 0 ACAEHM COCc1nc(C)[n-]c(=O)c1C 103226970 573924404 /nfs/dbraw/zinc/92/44/04/573924404.db2.gz XLTXLDOXCNZDEM-UHFFFAOYSA-N -1 3 168.196 0.945 10 0 ACAEHM CNCC(=O)c1cc([O-])c(F)cc1O 258182877 573927570 /nfs/dbraw/zinc/92/75/70/573927570.db2.gz QYDLSKYHRTVQMG-UHFFFAOYSA-N -1 3 199.181 0.639 10 0 ACAEHM Cn1c(=O)c2ccc([O-])cc2n1C 257901517 573928125 /nfs/dbraw/zinc/92/81/25/573928125.db2.gz OZUQALHHQVNEJW-UHFFFAOYSA-N -1 3 178.191 0.583 10 0 ACAEHM COC(=O)c1ccc([O-])c(CCO)c1 238395087 573929069 /nfs/dbraw/zinc/92/90/69/573929069.db2.gz KULINQJFRDBTCT-UHFFFAOYSA-N -1 3 196.202 0.714 10 0 ACAEHM O=Cc1nnc2ccc([O-])cn12 258459053 573929235 /nfs/dbraw/zinc/92/92/35/573929235.db2.gz GWDDDJYOFASFGU-UHFFFAOYSA-N -1 3 163.136 0.247 10 0 ACAEHM CC(=O)CNC(=O)c1cccc([O-])c1 84889200 573929422 /nfs/dbraw/zinc/92/94/22/573929422.db2.gz ZUUAPPJADDROED-UHFFFAOYSA-N -1 3 193.202 0.711 10 0 ACAEHM CON(C)C(=O)c1cc(O)ccc1[O-] 224746018 573929621 /nfs/dbraw/zinc/92/96/21/573929621.db2.gz RXRJXWUPWVFOCH-UHFFFAOYSA-N -1 3 197.190 0.731 10 0 ACAEHM O=C(NC1CC1)c1cc(O)ccc1[O-] 224749578 573929827 /nfs/dbraw/zinc/92/98/27/573929827.db2.gz WQHSNPZKQJLQBG-UHFFFAOYSA-N -1 3 193.202 0.990 10 0 ACAEHM O=C([O-])[C@@H]1COC2(CCCC2)CN1 87505895 573930810 /nfs/dbraw/zinc/93/08/10/573930810.db2.gz BQXZKTJAHLOMAR-ZETCQYMHSA-N -1 3 185.223 0.372 10 0 ACAEHM CC(C)(C)[C@@H]1CN[C@H](C(=O)[O-])CO1 87505766 573930914 /nfs/dbraw/zinc/93/09/14/573930914.db2.gz XCPIPJCZWWLAGX-BQBZGAKWSA-N -1 3 187.239 0.474 10 0 ACAEHM CONC(=O)c1cccc([O-])c1 81118889 573931789 /nfs/dbraw/zinc/93/17/89/573931789.db2.gz CIHJQETYKQIORX-UHFFFAOYSA-N -1 3 167.164 0.683 10 0 ACAEHM CC[C@@H]1CN[C@@H](C(=O)[O-])[C@H](C)O1 87506140 573931399 /nfs/dbraw/zinc/93/13/99/573931399.db2.gz JTEMUIUGNDVLLJ-RRKCRQDMSA-N -1 3 173.212 0.227 10 0 ACAEHM CN1C[C@@H](C(F)(F)F)C[C@@H]1C(=O)[O-] 257905388 573932961 /nfs/dbraw/zinc/93/29/61/573932961.db2.gz ZKZDAGQJOCQRIL-CRCLSJGQSA-N -1 3 197.156 0.954 10 0 ACAEHM CC(C)(C)[C@H]1CN[C@@H](C(=O)[O-])CO1 87505776 573932962 /nfs/dbraw/zinc/93/29/62/573932962.db2.gz XCPIPJCZWWLAGX-RNFRBKRXSA-N -1 3 187.239 0.474 10 0 ACAEHM O=C([O-])[C@@H]1CO[C@@H](c2ccoc2)CN1 87505838 573932930 /nfs/dbraw/zinc/93/29/30/573932930.db2.gz LIWTWMKVTNXMSH-JGVFFNPUSA-N -1 3 197.190 0.394 10 0 ACAEHM O=C([O-])[C@H]1CO[C@@H](c2ccoc2)CN1 87505842 573932732 /nfs/dbraw/zinc/93/27/32/573932732.db2.gz LIWTWMKVTNXMSH-HTQZYQBOSA-N -1 3 197.190 0.394 10 0 ACAEHM CC(C)N1CCOC[C@@H]1CC(=O)[O-] 87507689 573935004 /nfs/dbraw/zinc/93/50/04/573935004.db2.gz VJAGKZCNBDLWBC-QMMMGPOBSA-N -1 3 187.239 0.570 10 0 ACAEHM CN1C[C@H](C(F)(F)F)C[C@@H]1C(=O)[O-] 257905389 573935175 /nfs/dbraw/zinc/93/51/75/573935175.db2.gz ZKZDAGQJOCQRIL-RFZPGFLSSA-N -1 3 197.156 0.954 10 0 ACAEHM O=C([O-])C[C@H]1COCCN1C1CCC1 87507920 573936364 /nfs/dbraw/zinc/93/63/64/573936364.db2.gz KFIPJCSJIMTDSC-VIFPVBQESA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])[C@H]1C[C@H]1NCc1ccncc1 259245649 573935394 /nfs/dbraw/zinc/93/53/94/573935394.db2.gz LZCVRBBSYAHPTF-DTWKUNHWSA-N -1 3 192.218 0.644 10 0 ACAEHM O=C([O-])[C@@H]1C[C@@H]1NCc1ccncc1 259245646 573935404 /nfs/dbraw/zinc/93/54/04/573935404.db2.gz LZCVRBBSYAHPTF-BDAKNGLRSA-N -1 3 192.218 0.644 10 0 ACAEHM CCNCc1cc(C(=O)[O-])nn1CC 257905699 573936385 /nfs/dbraw/zinc/93/63/85/573936385.db2.gz LJJDZOSLZNGMLB-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM O=C([O-])c1n[nH]cc1CNC1CCC1 257908976 573936065 /nfs/dbraw/zinc/93/60/65/573936065.db2.gz LTRMYVYPHMRLJC-UHFFFAOYSA-N -1 3 195.222 0.750 10 0 ACAEHM Cc1cc(CNC[C@H](C)C(=O)[O-])on1 44991316 573936252 /nfs/dbraw/zinc/93/62/52/573936252.db2.gz PAMZKJXMRHLQQK-LURJTMIESA-N -1 3 198.222 0.793 10 0 ACAEHM O=C([O-])[C@H]1C[C@@H]1NCc1ccncc1 259245652 573939148 /nfs/dbraw/zinc/93/91/48/573939148.db2.gz LZCVRBBSYAHPTF-IUCAKERBSA-N -1 3 192.218 0.644 10 0 ACAEHM CC1(c2nccc(=O)[n-]2)CC1 87548737 573941964 /nfs/dbraw/zinc/94/19/64/573941964.db2.gz UVOFKTWLOBHJLQ-UHFFFAOYSA-N -1 3 150.181 0.821 10 0 ACAEHM CCNCc1n[nH]cc1C(=O)[O-] 257914606 573948289 /nfs/dbraw/zinc/94/82/89/573948289.db2.gz MNLOUYWKPYDXPP-UHFFFAOYSA-N -1 3 169.184 0.217 10 0 ACAEHM CC[NH2+]Cc1[n-]ncc1C(=O)[O-] 257914606 573948292 /nfs/dbraw/zinc/94/82/92/573948292.db2.gz MNLOUYWKPYDXPP-UHFFFAOYSA-N -1 3 169.184 0.217 10 0 ACAEHM CCc1cc(=O)[n-]c(CCOC)n1 42436344 573948474 /nfs/dbraw/zinc/94/84/74/573948474.db2.gz GKSBPRYYFOVWMA-UHFFFAOYSA-N -1 3 182.223 0.521 10 0 ACAEHM CCn1ncc(CNC)c1C(=O)[O-] 257914633 573948627 /nfs/dbraw/zinc/94/86/27/573948627.db2.gz MNTHEFPFIRAISM-UHFFFAOYSA-N -1 3 183.211 0.321 10 0 ACAEHM Cc1c([C@@H](C)N([O-])C(N)=O)cnn1C 74238281 573948975 /nfs/dbraw/zinc/94/89/75/573948975.db2.gz WGPQLAJWKYPVBO-ZCFIWIBFSA-N -1 3 198.226 0.559 10 0 ACAEHM OCC[C@@H]1CC[N-]C(=S)O1 257915160 573949388 /nfs/dbraw/zinc/94/93/88/573949388.db2.gz BGAZZMUYOZEZGP-YFKPBYRVSA-N -1 3 161.226 0.032 10 0 ACAEHM OCC[C@H]1CC[N-]C(=S)O1 257913733 573949408 /nfs/dbraw/zinc/94/94/08/573949408.db2.gz BGAZZMUYOZEZGP-RXMQYKEDSA-N -1 3 161.226 0.032 10 0 ACAEHM O=C([O-])[C@H]1CNC2(CCCCC2)CO1 257914689 573949493 /nfs/dbraw/zinc/94/94/93/573949493.db2.gz XJJDAJQJLYXKRT-MRVPVSSYSA-N -1 3 199.250 0.762 10 0 ACAEHM CC(C)(C)n1[n-]c2c(c1=O)CCNC2 257907698 573949601 /nfs/dbraw/zinc/94/96/01/573949601.db2.gz ZRYTVAKXMCVJRQ-UHFFFAOYSA-N -1 3 195.266 0.577 10 0 ACAEHM CN(C)CCn1cc([O-])cn1 257915465 573949983 /nfs/dbraw/zinc/94/99/83/573949983.db2.gz JIXLQAGUCAMBOV-UHFFFAOYSA-N -1 3 155.201 0.150 10 0 ACAEHM CCc1c(C)nc(CCOC)[n-]c1=O 42436348 573950247 /nfs/dbraw/zinc/95/02/47/573950247.db2.gz PTECIDROUOLBCH-UHFFFAOYSA-N -1 3 196.250 0.830 10 0 ACAEHM O=C([O-])Cc1cnn([C@H]2CCCN2)c1 257907752 573950348 /nfs/dbraw/zinc/95/03/48/573950348.db2.gz ZSWIGWKDZPYEQJ-QMMMGPOBSA-N -1 3 195.222 0.392 10 0 ACAEHM CCC(O)(CC)c1cc(=O)[n-]c(=O)[nH]1 238207909 573952969 /nfs/dbraw/zinc/95/29/69/573952969.db2.gz IQDNUSHEKNDTSC-UHFFFAOYSA-N -1 3 198.222 0.071 10 0 ACAEHM CCCCNc1nc(N)[n-]c(=O)c1N 238210002 573954417 /nfs/dbraw/zinc/95/44/17/573954417.db2.gz NNTKWYLIDDGYSE-UHFFFAOYSA-N -1 3 197.242 0.559 10 0 ACAEHM CCCCNc1nnc(=O)[n-]n1 238210694 573956529 /nfs/dbraw/zinc/95/65/29/573956529.db2.gz UYIVHDAVJLJZJU-UHFFFAOYSA-N -1 3 169.188 0.184 10 0 ACAEHM O=c1[n-]n(C2CC2)c2c1COC2 258463873 573956571 /nfs/dbraw/zinc/95/65/71/573956571.db2.gz HMDIECWSVKMKCF-UHFFFAOYSA-N -1 3 166.180 0.954 10 0 ACAEHM CN1CC=C([C@H](F)C(=O)[O-])CC1 257912763 573958449 /nfs/dbraw/zinc/95/84/49/573958449.db2.gz QLUAAFRQGXGFCU-ZETCQYMHSA-N -1 3 173.187 0.671 10 0 ACAEHM O=C([O-])CC1CN([C@H]2CCOC2)C1 81743537 573958451 /nfs/dbraw/zinc/95/84/51/573958451.db2.gz XYRRMLDWMCZARQ-QMMMGPOBSA-N -1 3 185.223 0.182 10 0 ACAEHM CN[C@@H](C)c1nnc(C(=O)[O-])o1 257912998 573960424 /nfs/dbraw/zinc/96/04/24/573960424.db2.gz ARCWBGCEHIDRII-VKHMYHEASA-N -1 3 171.156 0.048 10 0 ACAEHM CCN1CCN([C@H]2C[C@H]2C(=O)[O-])CC1 259251244 573960812 /nfs/dbraw/zinc/96/08/12/573960812.db2.gz PBKSDNKZCLODEF-BDAKNGLRSA-N -1 3 198.266 0.097 10 0 ACAEHM CCNCc1cnn(C)c1C(=O)[O-] 257921027 573961528 /nfs/dbraw/zinc/96/15/28/573961528.db2.gz NNAWLZUJOSHDCI-UHFFFAOYSA-N -1 3 183.211 0.228 10 0 ACAEHM O=C([O-])CC1CN([C@@H]2CCOC2)C1 81743535 573961631 /nfs/dbraw/zinc/96/16/31/573961631.db2.gz XYRRMLDWMCZARQ-MRVPVSSYSA-N -1 3 185.223 0.182 10 0 ACAEHM O=C(c1cnn[n-]1)c1ccco1 87598514 573965203 /nfs/dbraw/zinc/96/52/03/573965203.db2.gz PVMAVVQLWKUHEZ-UHFFFAOYSA-N -1 3 163.136 0.629 10 0 ACAEHM O=C(c1c[n-]nn1)c1ccco1 87598514 573965208 /nfs/dbraw/zinc/96/52/08/573965208.db2.gz PVMAVVQLWKUHEZ-UHFFFAOYSA-N -1 3 163.136 0.629 10 0 ACAEHM CCN1CCN([C@@H]2C[C@@H]2C(=O)[O-])CC1 259251247 573964662 /nfs/dbraw/zinc/96/46/62/573964662.db2.gz PBKSDNKZCLODEF-DTWKUNHWSA-N -1 3 198.266 0.097 10 0 ACAEHM CC(C)(N)c1nc(-c2cnn[n-]2)no1 87598162 573964678 /nfs/dbraw/zinc/96/46/78/573964678.db2.gz QHYLZNGOQQMERL-UHFFFAOYSA-N -1 3 194.198 0.049 10 0 ACAEHM CC(C)(N)c1nc(-c2c[n-]nn2)no1 87598162 573964680 /nfs/dbraw/zinc/96/46/80/573964680.db2.gz QHYLZNGOQQMERL-UHFFFAOYSA-N -1 3 194.198 0.049 10 0 ACAEHM CC(C)(N)c1nc(-c2cn[n-]n2)no1 87598162 573964684 /nfs/dbraw/zinc/96/46/84/573964684.db2.gz QHYLZNGOQQMERL-UHFFFAOYSA-N -1 3 194.198 0.049 10 0 ACAEHM C=Cc1nc(-c2cnn[n-]2)no1 87597897 573964778 /nfs/dbraw/zinc/96/47/78/573964778.db2.gz KEUACHLTTFFAOB-UHFFFAOYSA-N -1 3 163.140 0.498 10 0 ACAEHM C=Cc1nc(-c2c[n-]nn2)no1 87597897 573964784 /nfs/dbraw/zinc/96/47/84/573964784.db2.gz KEUACHLTTFFAOB-UHFFFAOYSA-N -1 3 163.140 0.498 10 0 ACAEHM C=Cc1nc(-c2cn[n-]n2)no1 87597897 573964785 /nfs/dbraw/zinc/96/47/85/573964785.db2.gz KEUACHLTTFFAOB-UHFFFAOYSA-N -1 3 163.140 0.498 10 0 ACAEHM O=C(Cc1ccccn1)c1cnn[n-]1 87598786 573964866 /nfs/dbraw/zinc/96/48/66/573964866.db2.gz BYDOIWINIQOJRA-UHFFFAOYSA-N -1 3 188.190 0.625 10 0 ACAEHM O=C(Cc1ccccn1)c1c[n-]nn1 87598786 573964872 /nfs/dbraw/zinc/96/48/72/573964872.db2.gz BYDOIWINIQOJRA-UHFFFAOYSA-N -1 3 188.190 0.625 10 0 ACAEHM O=C(Cc1ccccn1)c1cn[n-]n1 87598786 573964878 /nfs/dbraw/zinc/96/48/78/573964878.db2.gz BYDOIWINIQOJRA-UHFFFAOYSA-N -1 3 188.190 0.625 10 0 ACAEHM O=C(c1cnn[n-]1)[C@H]1CCOC1 87598468 573964953 /nfs/dbraw/zinc/96/49/53/573964953.db2.gz QIQMTRJJFRIWEG-YFKPBYRVSA-N -1 3 167.168 0.024 10 0 ACAEHM O=C(c1c[n-]nn1)[C@H]1CCOC1 87598468 573964956 /nfs/dbraw/zinc/96/49/56/573964956.db2.gz QIQMTRJJFRIWEG-YFKPBYRVSA-N -1 3 167.168 0.024 10 0 ACAEHM O=C(c1cn[n-]n1)[C@H]1CCOC1 87598468 573964958 /nfs/dbraw/zinc/96/49/58/573964958.db2.gz QIQMTRJJFRIWEG-YFKPBYRVSA-N -1 3 167.168 0.024 10 0 ACAEHM O=C(c1ccoc1)c1cnn[n-]1 87598613 573964978 /nfs/dbraw/zinc/96/49/78/573964978.db2.gz MMYLKNVLAQGPLZ-UHFFFAOYSA-N -1 3 163.136 0.629 10 0 ACAEHM O=C(c1ccoc1)c1c[n-]nn1 87598613 573964984 /nfs/dbraw/zinc/96/49/84/573964984.db2.gz MMYLKNVLAQGPLZ-UHFFFAOYSA-N -1 3 163.136 0.629 10 0 ACAEHM O=C(c1ccoc1)c1cn[n-]n1 87598613 573964990 /nfs/dbraw/zinc/96/49/90/573964990.db2.gz MMYLKNVLAQGPLZ-UHFFFAOYSA-N -1 3 163.136 0.629 10 0 ACAEHM CC(C)C(=O)c1cnn[n-]1 87598601 573965078 /nfs/dbraw/zinc/96/50/78/573965078.db2.gz RCYHZKSQEGDIDD-UHFFFAOYSA-N -1 3 139.158 0.643 10 0 ACAEHM CC(C)C(=O)c1c[n-]nn1 87598601 573965084 /nfs/dbraw/zinc/96/50/84/573965084.db2.gz RCYHZKSQEGDIDD-UHFFFAOYSA-N -1 3 139.158 0.643 10 0 ACAEHM CC(C)C(=O)c1cn[n-]n1 87598601 573965088 /nfs/dbraw/zinc/96/50/88/573965088.db2.gz RCYHZKSQEGDIDD-UHFFFAOYSA-N -1 3 139.158 0.643 10 0 ACAEHM CCCC(=O)c1cnn[n-]1 87598737 573965131 /nfs/dbraw/zinc/96/51/31/573965131.db2.gz AQNGHSQCAPGJHG-UHFFFAOYSA-N -1 3 139.158 0.788 10 0 ACAEHM CCCC(=O)c1c[n-]nn1 87598737 573965134 /nfs/dbraw/zinc/96/51/34/573965134.db2.gz AQNGHSQCAPGJHG-UHFFFAOYSA-N -1 3 139.158 0.788 10 0 ACAEHM CCCC(=O)c1cn[n-]n1 87598737 573965139 /nfs/dbraw/zinc/96/51/39/573965139.db2.gz AQNGHSQCAPGJHG-UHFFFAOYSA-N -1 3 139.158 0.788 10 0 ACAEHM O=C(c1cn[n-]n1)c1ccco1 87598514 573965212 /nfs/dbraw/zinc/96/52/12/573965212.db2.gz PVMAVVQLWKUHEZ-UHFFFAOYSA-N -1 3 163.136 0.629 10 0 ACAEHM Cc1ccc(C(=O)c2c[n-]nn2)cn1 87598784 573966798 /nfs/dbraw/zinc/96/67/98/573966798.db2.gz WXEZMLGDSNQCGS-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM Cc1ccc(C(=O)c2cn[n-]n2)cn1 87598784 573966801 /nfs/dbraw/zinc/96/68/01/573966801.db2.gz WXEZMLGDSNQCGS-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM O=C(CC1CC1)c1cn[n-]n1 87598631 573966916 /nfs/dbraw/zinc/96/69/16/573966916.db2.gz ZVSWKABLOSEBFY-UHFFFAOYSA-N -1 3 151.169 0.788 10 0 ACAEHM CCOCC(=O)c1cnn[n-]1 87598647 573966771 /nfs/dbraw/zinc/96/67/71/573966771.db2.gz HYIJWQAIZPJCCX-UHFFFAOYSA-N -1 3 155.157 0.024 10 0 ACAEHM CCOCC(=O)c1c[n-]nn1 87598647 573966776 /nfs/dbraw/zinc/96/67/76/573966776.db2.gz HYIJWQAIZPJCCX-UHFFFAOYSA-N -1 3 155.157 0.024 10 0 ACAEHM CCn1nccc1C(=O)c1cnn[n-]1 87598526 573966378 /nfs/dbraw/zinc/96/63/78/573966378.db2.gz DJXICTQYYRFFFX-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM CCn1nccc1C(=O)c1c[n-]nn1 87598526 573966382 /nfs/dbraw/zinc/96/63/82/573966382.db2.gz DJXICTQYYRFFFX-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM CCn1nccc1C(=O)c1cn[n-]n1 87598526 573966389 /nfs/dbraw/zinc/96/63/89/573966389.db2.gz DJXICTQYYRFFFX-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM CCOCC(=O)c1cn[n-]n1 87598647 573966779 /nfs/dbraw/zinc/96/67/79/573966779.db2.gz HYIJWQAIZPJCCX-UHFFFAOYSA-N -1 3 155.157 0.024 10 0 ACAEHM O=C(c1cncc(F)c1)c1cnn[n-]1 87598691 573966561 /nfs/dbraw/zinc/96/65/61/573966561.db2.gz CLPWUAYHAKUJKB-UHFFFAOYSA-N -1 3 192.153 0.570 10 0 ACAEHM O=C(c1cncc(F)c1)c1c[n-]nn1 87598691 573966564 /nfs/dbraw/zinc/96/65/64/573966564.db2.gz CLPWUAYHAKUJKB-UHFFFAOYSA-N -1 3 192.153 0.570 10 0 ACAEHM O=C(c1cncc(F)c1)c1cn[n-]n1 87598691 573966570 /nfs/dbraw/zinc/96/65/70/573966570.db2.gz CLPWUAYHAKUJKB-UHFFFAOYSA-N -1 3 192.153 0.570 10 0 ACAEHM Cc1ccc(C(=O)c2cnn[n-]2)cn1 87598784 573966791 /nfs/dbraw/zinc/96/67/91/573966791.db2.gz WXEZMLGDSNQCGS-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM CN[C@H](C)c1nc(-c2cnn[n-]2)no1 87598005 573966707 /nfs/dbraw/zinc/96/67/07/573966707.db2.gz DXCCUXDMQSEJJS-SCSAIBSYSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@H](C)c1nc(-c2c[n-]nn2)no1 87598005 573966712 /nfs/dbraw/zinc/96/67/12/573966712.db2.gz DXCCUXDMQSEJJS-SCSAIBSYSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@H](C)c1nc(-c2cn[n-]n2)no1 87598005 573966717 /nfs/dbraw/zinc/96/67/17/573966717.db2.gz DXCCUXDMQSEJJS-SCSAIBSYSA-N -1 3 194.198 0.135 10 0 ACAEHM O=C(CC1CC1)c1cnn[n-]1 87598631 573966906 /nfs/dbraw/zinc/96/69/06/573966906.db2.gz ZVSWKABLOSEBFY-UHFFFAOYSA-N -1 3 151.169 0.788 10 0 ACAEHM O=C(CC1CC1)c1c[n-]nn1 87598631 573966910 /nfs/dbraw/zinc/96/69/10/573966910.db2.gz ZVSWKABLOSEBFY-UHFFFAOYSA-N -1 3 151.169 0.788 10 0 ACAEHM O=C(c1cnn[n-]1)[C@@H]1CCOC1 87598466 573967064 /nfs/dbraw/zinc/96/70/64/573967064.db2.gz QIQMTRJJFRIWEG-RXMQYKEDSA-N -1 3 167.168 0.024 10 0 ACAEHM O=C(c1c[n-]nn1)[C@@H]1CCOC1 87598466 573967068 /nfs/dbraw/zinc/96/70/68/573967068.db2.gz QIQMTRJJFRIWEG-RXMQYKEDSA-N -1 3 167.168 0.024 10 0 ACAEHM O=C(c1cn[n-]n1)[C@@H]1CCOC1 87598466 573967072 /nfs/dbraw/zinc/96/70/72/573967072.db2.gz QIQMTRJJFRIWEG-RXMQYKEDSA-N -1 3 167.168 0.024 10 0 ACAEHM O=C([O-])C1(NC2CCCC2)COC1 87597785 573967176 /nfs/dbraw/zinc/96/71/76/573967176.db2.gz AKJPLBYBJBAZAL-UHFFFAOYSA-N -1 3 185.223 0.372 10 0 ACAEHM CCn1cc(C(=O)c2cnn[n-]2)cn1 87598517 573968461 /nfs/dbraw/zinc/96/84/61/573968461.db2.gz OZGZNKUNWDNSHW-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM CCn1cc(C(=O)c2c[n-]nn2)cn1 87598517 573968464 /nfs/dbraw/zinc/96/84/64/573968464.db2.gz OZGZNKUNWDNSHW-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM CCn1cc(C(=O)c2cn[n-]n2)cn1 87598517 573968467 /nfs/dbraw/zinc/96/84/67/573968467.db2.gz OZGZNKUNWDNSHW-UHFFFAOYSA-N -1 3 191.194 0.252 10 0 ACAEHM Clc1ccnc(-c2cnn[n-]2)n1 87598327 573968696 /nfs/dbraw/zinc/96/86/96/573968696.db2.gz CTEPJXLLOYUHPI-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1ccnc(-c2c[n-]nn2)n1 87598327 573968700 /nfs/dbraw/zinc/96/87/00/573968700.db2.gz CTEPJXLLOYUHPI-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1ccnc(-c2cn[n-]n2)n1 87598327 573968702 /nfs/dbraw/zinc/96/87/02/573968702.db2.gz CTEPJXLLOYUHPI-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM O=C(c1cnn[n-]1)C1CCOCC1 87598768 573968753 /nfs/dbraw/zinc/96/87/53/573968753.db2.gz UVUZFMZOQJEZDY-UHFFFAOYSA-N -1 3 181.195 0.414 10 0 ACAEHM O=C(c1c[n-]nn1)C1CCOCC1 87598768 573968759 /nfs/dbraw/zinc/96/87/59/573968759.db2.gz UVUZFMZOQJEZDY-UHFFFAOYSA-N -1 3 181.195 0.414 10 0 ACAEHM O=C(c1cn[n-]n1)C1CCOCC1 87598768 573968762 /nfs/dbraw/zinc/96/87/62/573968762.db2.gz UVUZFMZOQJEZDY-UHFFFAOYSA-N -1 3 181.195 0.414 10 0 ACAEHM Nc1ccncc1C(=O)c1cnn[n-]1 87598403 573968888 /nfs/dbraw/zinc/96/88/88/573968888.db2.gz IAIYIVNVRVDSIC-UHFFFAOYSA-N -1 3 189.178 0.013 10 0 ACAEHM Nc1ccncc1C(=O)c1c[n-]nn1 87598403 573968893 /nfs/dbraw/zinc/96/88/93/573968893.db2.gz IAIYIVNVRVDSIC-UHFFFAOYSA-N -1 3 189.178 0.013 10 0 ACAEHM Nc1ccncc1C(=O)c1cn[n-]n1 87598403 573968896 /nfs/dbraw/zinc/96/88/96/573968896.db2.gz IAIYIVNVRVDSIC-UHFFFAOYSA-N -1 3 189.178 0.013 10 0 ACAEHM CCCc1nc(OC)cc(=O)[n-]1 238228781 573970216 /nfs/dbraw/zinc/97/02/16/573970216.db2.gz KFLOQAUNBOGWGK-UHFFFAOYSA-N -1 3 168.196 0.731 10 0 ACAEHM C[C@H](O)c1csc(-c2cn[n-]n2)n1 87601363 573970268 /nfs/dbraw/zinc/97/02/68/573970268.db2.gz IGPQUVDHSDZJFJ-BYPYZUCNSA-N -1 3 196.235 0.982 10 0 ACAEHM CCCc1c(N)noc1-c1cn[n-]n1 87602138 573970450 /nfs/dbraw/zinc/97/04/50/573970450.db2.gz IEJLOXBSROSVHZ-UHFFFAOYSA-N -1 3 193.210 0.994 10 0 ACAEHM CCc1c(-c2cn[n-]n2)noc1N 87601704 573970540 /nfs/dbraw/zinc/97/05/40/573970540.db2.gz OAVZANTYPDFUJI-UHFFFAOYSA-N -1 3 179.183 0.604 10 0 ACAEHM Cc1c(-c2cn[n-]n2)noc1N 87601702 573970550 /nfs/dbraw/zinc/97/05/50/573970550.db2.gz QIEPVTZBGBEANN-UHFFFAOYSA-N -1 3 165.156 0.350 10 0 ACAEHM CNc1cc(C)nc(-c2cnn[n-]2)n1 87601383 573970748 /nfs/dbraw/zinc/97/07/48/573970748.db2.gz KCVILKWKGJBTJH-UHFFFAOYSA-N -1 3 190.210 0.612 10 0 ACAEHM CNc1cc(C)nc(-c2c[n-]nn2)n1 87601383 573970752 /nfs/dbraw/zinc/97/07/52/573970752.db2.gz KCVILKWKGJBTJH-UHFFFAOYSA-N -1 3 190.210 0.612 10 0 ACAEHM CNc1cc(C)nc(-c2cn[n-]n2)n1 87601383 573970756 /nfs/dbraw/zinc/97/07/56/573970756.db2.gz KCVILKWKGJBTJH-UHFFFAOYSA-N -1 3 190.210 0.612 10 0 ACAEHM C[C@@H](O)c1csc(-c2cn[n-]n2)n1 87601364 573970893 /nfs/dbraw/zinc/97/08/93/573970893.db2.gz IGPQUVDHSDZJFJ-SCSAIBSYSA-N -1 3 196.235 0.982 10 0 ACAEHM Cc1nc(-c2cnn[n-]2)nc(N)c1C 87601379 573971098 /nfs/dbraw/zinc/97/10/98/573971098.db2.gz YNBGBKDETSKTHT-UHFFFAOYSA-N -1 3 190.210 0.461 10 0 ACAEHM Cc1nc(-c2c[n-]nn2)nc(N)c1C 87601379 573971102 /nfs/dbraw/zinc/97/11/02/573971102.db2.gz YNBGBKDETSKTHT-UHFFFAOYSA-N -1 3 190.210 0.461 10 0 ACAEHM Cc1nc(-c2cn[n-]n2)nc(N)c1C 87601379 573971105 /nfs/dbraw/zinc/97/11/05/573971105.db2.gz YNBGBKDETSKTHT-UHFFFAOYSA-N -1 3 190.210 0.461 10 0 ACAEHM O=C(Nc1ccon1)c1cnn[n-]1 87602191 573971122 /nfs/dbraw/zinc/97/11/22/573971122.db2.gz UIZKWJSXFLQUCU-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM O=C(Nc1ccon1)c1c[n-]nn1 87602191 573971126 /nfs/dbraw/zinc/97/11/26/573971126.db2.gz UIZKWJSXFLQUCU-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM O=C(Nc1ccon1)c1cn[n-]n1 87602191 573971130 /nfs/dbraw/zinc/97/11/30/573971130.db2.gz UIZKWJSXFLQUCU-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM C[C@@H](N)c1nnc(-c2cnn[n-]2)s1 87602094 573972056 /nfs/dbraw/zinc/97/20/56/573972056.db2.gz QPSCYGMFBZDZAF-GSVOUGTGSA-N -1 3 196.239 0.343 10 0 ACAEHM CCNc1nc(-c2cnn[n-]2)ns1 87601679 573971601 /nfs/dbraw/zinc/97/16/01/573971601.db2.gz GLRMFQWUSOYSMD-UHFFFAOYSA-N -1 3 196.239 0.755 10 0 ACAEHM CCNc1nc(-c2c[n-]nn2)ns1 87601679 573971606 /nfs/dbraw/zinc/97/16/06/573971606.db2.gz GLRMFQWUSOYSMD-UHFFFAOYSA-N -1 3 196.239 0.755 10 0 ACAEHM CCNc1nc(-c2cn[n-]n2)ns1 87601679 573971609 /nfs/dbraw/zinc/97/16/09/573971609.db2.gz GLRMFQWUSOYSMD-UHFFFAOYSA-N -1 3 196.239 0.755 10 0 ACAEHM Clc1nc(-c2cnn[n-]2)ns1 87601677 573971659 /nfs/dbraw/zinc/97/16/59/573971659.db2.gz IEXCBYLQTAIBNY-UHFFFAOYSA-N -1 3 187.615 0.977 10 0 ACAEHM Clc1nc(-c2c[n-]nn2)ns1 87601677 573971662 /nfs/dbraw/zinc/97/16/62/573971662.db2.gz IEXCBYLQTAIBNY-UHFFFAOYSA-N -1 3 187.615 0.977 10 0 ACAEHM Clc1nc(-c2cn[n-]n2)ns1 87601677 573971665 /nfs/dbraw/zinc/97/16/65/573971665.db2.gz IEXCBYLQTAIBNY-UHFFFAOYSA-N -1 3 187.615 0.977 10 0 ACAEHM C[C@@H](N)c1nnc(-c2c[n-]nn2)s1 87602094 573972060 /nfs/dbraw/zinc/97/20/60/573972060.db2.gz QPSCYGMFBZDZAF-GSVOUGTGSA-N -1 3 196.239 0.343 10 0 ACAEHM C[C@@H](N)c1nnc(-c2cn[n-]n2)s1 87602094 573972061 /nfs/dbraw/zinc/97/20/61/573972061.db2.gz QPSCYGMFBZDZAF-GSVOUGTGSA-N -1 3 196.239 0.343 10 0 ACAEHM C[C@H](O)c1cnc(-c2cn[n-]n2)s1 87601361 573971741 /nfs/dbraw/zinc/97/17/41/573971741.db2.gz XXLJAAWFSQQYOR-BYPYZUCNSA-N -1 3 196.235 0.982 10 0 ACAEHM CC[C@@H](N)c1noc(-c2cnn[n-]2)n1 87601902 573971755 /nfs/dbraw/zinc/97/17/55/573971755.db2.gz BGLDESHLEIQONP-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@@H](N)c1noc(-c2c[n-]nn2)n1 87601902 573971759 /nfs/dbraw/zinc/97/17/59/573971759.db2.gz BGLDESHLEIQONP-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@@H](N)c1noc(-c2cn[n-]n2)n1 87601902 573971761 /nfs/dbraw/zinc/97/17/61/573971761.db2.gz BGLDESHLEIQONP-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CCc1cc(N)nc(-c2cnn[n-]2)n1 87601375 573971849 /nfs/dbraw/zinc/97/18/49/573971849.db2.gz LTWIQGHEWRVIEC-UHFFFAOYSA-N -1 3 190.210 0.406 10 0 ACAEHM CCc1cc(N)nc(-c2c[n-]nn2)n1 87601375 573971852 /nfs/dbraw/zinc/97/18/52/573971852.db2.gz LTWIQGHEWRVIEC-UHFFFAOYSA-N -1 3 190.210 0.406 10 0 ACAEHM CCc1cc(N)nc(-c2cn[n-]n2)n1 87601375 573971853 /nfs/dbraw/zinc/97/18/53/573971853.db2.gz LTWIQGHEWRVIEC-UHFFFAOYSA-N -1 3 190.210 0.406 10 0 ACAEHM Cc1cc([C@@](C)(N)C(=O)[O-])ccc1O 104397476 573971948 /nfs/dbraw/zinc/97/19/48/573971948.db2.gz QOBJDVNDRQPVTG-SNVBAGLBSA-N -1 3 195.218 0.959 10 0 ACAEHM Nc1ccc2c(c1)CC[C@]2(N)C(=O)[O-] 104398159 573973197 /nfs/dbraw/zinc/97/31/97/573973197.db2.gz DCILHBUZCKOYJI-SNVBAGLBSA-N -1 3 192.218 0.454 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2c(O)cccc21 104398162 573973261 /nfs/dbraw/zinc/97/32/61/573973261.db2.gz NKDURIYBJUEWQW-SNVBAGLBSA-N -1 3 193.202 0.577 10 0 ACAEHM Cc1cc(N)nc(-c2cnn[n-]2)n1 87601371 573973343 /nfs/dbraw/zinc/97/33/43/573973343.db2.gz QNVPZLYWFUHILH-UHFFFAOYSA-N -1 3 176.183 0.152 10 0 ACAEHM Cc1cc(N)nc(-c2c[n-]nn2)n1 87601371 573973346 /nfs/dbraw/zinc/97/33/46/573973346.db2.gz QNVPZLYWFUHILH-UHFFFAOYSA-N -1 3 176.183 0.152 10 0 ACAEHM Cc1cc(N)nc(-c2cn[n-]n2)n1 87601371 573973351 /nfs/dbraw/zinc/97/33/51/573973351.db2.gz QNVPZLYWFUHILH-UHFFFAOYSA-N -1 3 176.183 0.152 10 0 ACAEHM C[C@H](N)c1nnc(-c2cnn[n-]2)s1 87602093 573973365 /nfs/dbraw/zinc/97/33/65/573973365.db2.gz QPSCYGMFBZDZAF-VKHMYHEASA-N -1 3 196.239 0.343 10 0 ACAEHM C[C@H](N)c1nnc(-c2c[n-]nn2)s1 87602093 573973369 /nfs/dbraw/zinc/97/33/69/573973369.db2.gz QPSCYGMFBZDZAF-VKHMYHEASA-N -1 3 196.239 0.343 10 0 ACAEHM C[C@H](N)c1nnc(-c2cn[n-]n2)s1 87602093 573973371 /nfs/dbraw/zinc/97/33/71/573973371.db2.gz QPSCYGMFBZDZAF-VKHMYHEASA-N -1 3 196.239 0.343 10 0 ACAEHM Nc1[nH][n-]c(=O)c1Cc1ccco1 104393509 573973511 /nfs/dbraw/zinc/97/35/11/573973511.db2.gz HXGDPIUWQHEIBG-UHFFFAOYSA-N -1 3 179.179 0.469 10 0 ACAEHM CCCOC([O-])=NC(=O)NC 238229208 573973551 /nfs/dbraw/zinc/97/35/51/573973551.db2.gz NHOSMPSLLLPSDO-UHFFFAOYSA-N -1 3 160.173 0.462 10 0 ACAEHM CCCOC(=O)N=C([O-])NC 238229208 573973554 /nfs/dbraw/zinc/97/35/54/573973554.db2.gz NHOSMPSLLLPSDO-UHFFFAOYSA-N -1 3 160.173 0.462 10 0 ACAEHM CCCOC(=O)[N-]C(=O)NC 238229208 573973559 /nfs/dbraw/zinc/97/35/59/573973559.db2.gz NHOSMPSLLLPSDO-UHFFFAOYSA-N -1 3 160.173 0.462 10 0 ACAEHM Nc1cc(-c2cn[n-]n2)on1 87602135 573973629 /nfs/dbraw/zinc/97/36/29/573973629.db2.gz LBTXFSOXDGFFLG-UHFFFAOYSA-N -1 3 151.129 0.042 10 0 ACAEHM CCOC(=N)c1cn[n-]n1 87601276 573973723 /nfs/dbraw/zinc/97/37/23/573973723.db2.gz RUWSRPRKRRYBLD-UHFFFAOYSA-N -1 3 140.146 0.167 10 0 ACAEHM CC1=C([O-])C[C@@H](C)OC1=O 81915175 573973801 /nfs/dbraw/zinc/97/38/01/573973801.db2.gz LPIWTTXQQNRSLU-UHNVWZDZSA-N -1 3 142.154 0.527 10 0 ACAEHM CCc1c(N)noc1-c1cn[n-]n1 87602136 573973864 /nfs/dbraw/zinc/97/38/64/573973864.db2.gz GMDCPNXNARFEOU-UHFFFAOYSA-N -1 3 179.183 0.604 10 0 ACAEHM Cc1c(N)noc1-c1cn[n-]n1 87602134 573973892 /nfs/dbraw/zinc/97/38/92/573973892.db2.gz FIXCMAOCZOQVKU-UHFFFAOYSA-N -1 3 165.156 0.350 10 0 ACAEHM OCc1csc(-c2cn[n-]n2)n1 87601686 573974013 /nfs/dbraw/zinc/97/40/13/573974013.db2.gz QVYBKGBQQMZKDD-UHFFFAOYSA-N -1 3 182.208 0.421 10 0 ACAEHM CN[C@H](C)c1nnc(-c2cnn[n-]2)o1 87601960 573974118 /nfs/dbraw/zinc/97/41/18/573974118.db2.gz ADNLVAMHVNHKDJ-SCSAIBSYSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@H](C)c1nnc(-c2c[n-]nn2)o1 87601960 573974120 /nfs/dbraw/zinc/97/41/20/573974120.db2.gz ADNLVAMHVNHKDJ-SCSAIBSYSA-N -1 3 194.198 0.135 10 0 ACAEHM CN[C@H](C)c1nnc(-c2cn[n-]n2)o1 87601960 573974125 /nfs/dbraw/zinc/97/41/25/573974125.db2.gz ADNLVAMHVNHKDJ-SCSAIBSYSA-N -1 3 194.198 0.135 10 0 ACAEHM CNCc1nnc(-c2cnn[n-]2)s1 87602100 573974198 /nfs/dbraw/zinc/97/41/98/573974198.db2.gz LWXXRRDBYDJHQF-UHFFFAOYSA-N -1 3 196.239 0.043 10 0 ACAEHM CNCc1nnc(-c2c[n-]nn2)s1 87602100 573974200 /nfs/dbraw/zinc/97/42/00/573974200.db2.gz LWXXRRDBYDJHQF-UHFFFAOYSA-N -1 3 196.239 0.043 10 0 ACAEHM CC[C@@H](N)c1nnc(-c2cnn[n-]2)o1 87601971 573974217 /nfs/dbraw/zinc/97/42/17/573974217.db2.gz XCTSPEPHFXRUEV-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@@H](N)c1nnc(-c2c[n-]nn2)o1 87601971 573974223 /nfs/dbraw/zinc/97/42/23/573974223.db2.gz XCTSPEPHFXRUEV-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@@H](N)c1nnc(-c2cn[n-]n2)o1 87601971 573974229 /nfs/dbraw/zinc/97/42/29/573974229.db2.gz XCTSPEPHFXRUEV-SCSAIBSYSA-N -1 3 194.198 0.265 10 0 ACAEHM CNc1ccnc(-c2cnn[n-]2)n1 87601394 573974241 /nfs/dbraw/zinc/97/42/41/573974241.db2.gz DWVWZAQPKUHXRZ-UHFFFAOYSA-N -1 3 176.183 0.303 10 0 ACAEHM CNc1ccnc(-c2c[n-]nn2)n1 87601394 573974244 /nfs/dbraw/zinc/97/42/44/573974244.db2.gz DWVWZAQPKUHXRZ-UHFFFAOYSA-N -1 3 176.183 0.303 10 0 ACAEHM CNc1ccnc(-c2cn[n-]n2)n1 87601394 573974249 /nfs/dbraw/zinc/97/42/49/573974249.db2.gz DWVWZAQPKUHXRZ-UHFFFAOYSA-N -1 3 176.183 0.303 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2cc(O)ccc21 104398832 573974306 /nfs/dbraw/zinc/97/43/06/573974306.db2.gz OEGCFAYAFRJGDK-SNVBAGLBSA-N -1 3 193.202 0.577 10 0 ACAEHM Cc1c([O-])cncc1CO 81914900 573974418 /nfs/dbraw/zinc/97/44/18/573974418.db2.gz IUPGWMZFHKUORT-UHFFFAOYSA-N -1 3 139.154 0.588 10 0 ACAEHM Cc1ccc(Cc2c(N)[nH][n-]c2=O)o1 104393873 573974577 /nfs/dbraw/zinc/97/45/77/573974577.db2.gz QKHUUPQFCKHVRM-UHFFFAOYSA-N -1 3 193.206 0.777 10 0 ACAEHM CC[C@H](N)c1noc(-c2cnn[n-]2)n1 87601901 573974587 /nfs/dbraw/zinc/97/45/87/573974587.db2.gz BGLDESHLEIQONP-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@H](N)c1noc(-c2c[n-]nn2)n1 87601901 573974593 /nfs/dbraw/zinc/97/45/93/573974593.db2.gz BGLDESHLEIQONP-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM CC[C@H](N)c1noc(-c2cn[n-]n2)n1 87601901 573974596 /nfs/dbraw/zinc/97/45/96/573974596.db2.gz BGLDESHLEIQONP-BYPYZUCNSA-N -1 3 194.198 0.265 10 0 ACAEHM Cc1nc(-c2cnn[n-]2)nc(N)c1F 87601408 573974697 /nfs/dbraw/zinc/97/46/97/573974697.db2.gz NSGHOGPSMFTZKW-UHFFFAOYSA-N -1 3 194.173 0.291 10 0 ACAEHM c1cc2nc(-c3cnn[n-]3)nc-2c[nH]1 87601748 573975485 /nfs/dbraw/zinc/97/54/85/573975485.db2.gz QNXVPTOYYDQADQ-UHFFFAOYSA-N -1 3 186.178 0.743 10 0 ACAEHM c1cc2nc(-c3c[n-]nn3)nc-2c[nH]1 87601748 573975489 /nfs/dbraw/zinc/97/54/89/573975489.db2.gz QNXVPTOYYDQADQ-UHFFFAOYSA-N -1 3 186.178 0.743 10 0 ACAEHM c1cc2nc(-c3cn[n-]n3)nc-2c[nH]1 87601748 573975493 /nfs/dbraw/zinc/97/54/93/573975493.db2.gz QNXVPTOYYDQADQ-UHFFFAOYSA-N -1 3 186.178 0.743 10 0 ACAEHM CC(C)CCOC[C@H](N)C(=O)[O-] 45478295 573978877 /nfs/dbraw/zinc/97/88/77/573978877.db2.gz LTOLPHMZFDRDOS-ZETCQYMHSA-N -1 3 175.228 0.461 10 0 ACAEHM Cc1cccc(OC[C@@H](N)C(=O)[O-])c1 45516384 573978932 /nfs/dbraw/zinc/97/89/32/573978932.db2.gz WYGFNZRCMZKYRI-SECBINFHSA-N -1 3 195.218 0.786 10 0 ACAEHM CC(C)CCOC[C@@H](N)C(=O)[O-] 45478297 573979086 /nfs/dbraw/zinc/97/90/86/573979086.db2.gz LTOLPHMZFDRDOS-SSDOTTSWSA-N -1 3 175.228 0.461 10 0 ACAEHM CC(C)C[C@H](C)OC[C@H](N)C(=O)[O-] 45503502 573979140 /nfs/dbraw/zinc/97/91/40/573979140.db2.gz JNLJXFPWGSPODS-YUMQZZPRSA-N -1 3 189.255 0.850 10 0 ACAEHM Cc1ccc(OC[C@H](N)C(=O)[O-])cc1 45476391 573979192 /nfs/dbraw/zinc/97/91/92/573979192.db2.gz RRMJPKXTYHCNKM-VIFPVBQESA-N -1 3 195.218 0.786 10 0 ACAEHM CC(C)C[C@H](C)OC[C@@H](N)C(=O)[O-] 45503504 573979437 /nfs/dbraw/zinc/97/94/37/573979437.db2.gz JNLJXFPWGSPODS-JGVFFNPUSA-N -1 3 189.255 0.850 10 0 ACAEHM CCCCCCOC[C@H](N)C(=O)[O-] 45469835 573981048 /nfs/dbraw/zinc/98/10/48/573981048.db2.gz QJERJXHEDUUYHO-QMMMGPOBSA-N -1 3 189.255 0.995 10 0 ACAEHM CCC1(CC)C(=O)[N-]C(=O)C1=O 238223195 573980674 /nfs/dbraw/zinc/98/06/74/573980674.db2.gz JNYOKLNICKLSFR-UHFFFAOYSA-N -1 3 169.180 0.018 10 0 ACAEHM CC(C)C[C@@H](C)OC[C@@H](N)C(=O)[O-] 45503503 573980924 /nfs/dbraw/zinc/98/09/24/573980924.db2.gz JNLJXFPWGSPODS-HTQZYQBOSA-N -1 3 189.255 0.850 10 0 ACAEHM O=C([O-])C1=CCN(C2CC2)CC1 259257389 573981344 /nfs/dbraw/zinc/98/13/44/573981344.db2.gz RCJMKSWHXAHVAD-UHFFFAOYSA-N -1 3 167.208 0.866 10 0 ACAEHM CC[C@@H](C)OC[C@@H](N)C(=O)[O-] 45545360 573981403 /nfs/dbraw/zinc/98/14/03/573981403.db2.gz FFOSVGRMYCRXRE-PHDIDXHHSA-N -1 3 161.201 0.213 10 0 ACAEHM CCCc1n[n-]c(=S)[nH]c1=O 238224257 573981972 /nfs/dbraw/zinc/98/19/72/573981972.db2.gz CZAPCIZTSSGACQ-UHFFFAOYSA-N -1 3 171.225 0.780 10 0 ACAEHM O=C([O-])CC[C@@H]1CNCCC1=O 82036144 573982374 /nfs/dbraw/zinc/98/23/74/573982374.db2.gz SNVUZICREUUWOH-ZCFIWIBFSA-N -1 3 171.196 0.030 10 0 ACAEHM CCCCCOC[C@H](N)C(=O)[O-] 45543962 573982477 /nfs/dbraw/zinc/98/24/77/573982477.db2.gz GOYTVERVXWPYKH-ZETCQYMHSA-N -1 3 175.228 0.605 10 0 ACAEHM O=CC=C([O-])c1ccncn1 395896189 573982525 /nfs/dbraw/zinc/98/25/25/573982525.db2.gz OIBCYTMQOUIKCJ-RQOWECAXSA-N -1 3 150.137 0.731 10 0 ACAEHM CSc1coc(=O)[n-]1 82076651 573982735 /nfs/dbraw/zinc/98/27/35/573982735.db2.gz OLPZYKZMKQDGJN-UHFFFAOYSA-N -1 3 131.156 0.690 10 0 ACAEHM NC(=O)N([O-])[C@H]1CCCc2n[nH]cc21 74242402 573982934 /nfs/dbraw/zinc/98/29/34/573982934.db2.gz JJEOUUKZOLVNAJ-ZETCQYMHSA-N -1 3 196.210 0.557 10 0 ACAEHM CC1(C)N[C@@H](C(=O)[O-])CCS1 87606693 573987774 /nfs/dbraw/zinc/98/77/74/573987774.db2.gz MIGFAFATWQPPPR-RXMQYKEDSA-N -1 3 175.253 0.902 10 0 ACAEHM CN1CC[C@H](c2n[nH]cc2C(=O)[O-])C1 259259824 573987981 /nfs/dbraw/zinc/98/79/81/573987981.db2.gz QGKYAKLPDBFMDB-LURJTMIESA-N -1 3 195.222 0.527 10 0 ACAEHM COc1cc(C(=O)[O-])c(CN)cc1O 258196513 573988234 /nfs/dbraw/zinc/98/82/34/573988234.db2.gz WLKYTBFXPZJVDW-UHFFFAOYSA-N -1 3 197.190 0.558 10 0 ACAEHM [O-]c1cnc2nccc(F)n12 104464766 573992414 /nfs/dbraw/zinc/99/24/14/573992414.db2.gz PILFQYVIIQFXBK-UHFFFAOYSA-N -1 3 153.116 0.574 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@H]1c1ccco1 104467045 573991741 /nfs/dbraw/zinc/99/17/41/573991741.db2.gz BKIIYBGVEQTLFT-ZCFIWIBFSA-N -1 3 180.163 0.502 10 0 ACAEHM C[C@@H](N)C(=O)Nc1ncccc1[O-] 82255747 573992326 /nfs/dbraw/zinc/99/23/26/573992326.db2.gz MYMQBHYRFUEUQL-RXMQYKEDSA-N -1 3 181.195 0.073 10 0 ACAEHM C[C@@H]1COC[C@@H]1N1CC(CC(=O)[O-])C1 687950263 573993353 /nfs/dbraw/zinc/99/33/53/573993353.db2.gz ADQVMCVTNMFTHF-APPZFPTMSA-N -1 3 199.250 0.428 10 0 ACAEHM C[C@H](O)[C@H](N)c1cccc(C(=O)[O-])n1 104474101 573994532 /nfs/dbraw/zinc/99/45/32/573994532.db2.gz JUXAPJBDFLAUBI-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1nn([C@@H](C)C(=O)[O-])c(C)c1CN 82238301 573994148 /nfs/dbraw/zinc/99/41/48/573994148.db2.gz ZDDAFDVROOSFSN-ZETCQYMHSA-N -1 3 197.238 0.604 10 0 ACAEHM Cc1nn([C@H](C)C(=O)[O-])c(C)c1CN 82238302 573994204 /nfs/dbraw/zinc/99/42/04/573994204.db2.gz ZDDAFDVROOSFSN-SSDOTTSWSA-N -1 3 197.238 0.604 10 0 ACAEHM C[C@H](O)[C@H](N)c1ccnc(C(=O)[O-])c1 104473992 573994379 /nfs/dbraw/zinc/99/43/79/573994379.db2.gz ODVOTCXBEUIQFO-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@@H](N)c1ccc(C(=O)[O-])nc1 104474019 573994360 /nfs/dbraw/zinc/99/43/60/573994360.db2.gz CFNFMZHBLSLFPZ-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@H](N)c1cnccc1C(=O)[O-] 104473113 573994311 /nfs/dbraw/zinc/99/43/11/573994311.db2.gz BPADEHSPCPEQQE-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@H](O)[C@H](N)c1ccc(C(=O)[O-])cn1 104474075 573994461 /nfs/dbraw/zinc/99/44/61/573994461.db2.gz IWQQSTRRTMXMCU-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1ccnc([C@H](N)CN)c1C(=O)[O-] 104474696 573997404 /nfs/dbraw/zinc/99/74/04/573997404.db2.gz UVQDRLXQHYZJBB-ZCFIWIBFSA-N -1 3 195.222 0.047 10 0 ACAEHM C[C@@H](O)[C@H](N)c1cccc(C(=O)[O-])n1 104474106 573995986 /nfs/dbraw/zinc/99/59/86/573995986.db2.gz JUXAPJBDFLAUBI-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@@H](N)c1cccc(C(=O)[O-])n1 104474110 573997445 /nfs/dbraw/zinc/99/74/45/573997445.db2.gz JUXAPJBDFLAUBI-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@H](O)[C@H](N)c1ccncc1C(=O)[O-] 104473124 573996175 /nfs/dbraw/zinc/99/61/75/573996175.db2.gz RBDRCZADFOMQML-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1ncccc1C(=O)[O-] 104474126 573996203 /nfs/dbraw/zinc/99/62/03/573996203.db2.gz WGUQCJNXAPFPQR-IYSWYEEDSA-N -1 3 196.206 0.160 10 0 ACAEHM COc1ccc([C@](C)(N)C(=O)[O-])cn1 104473273 573996327 /nfs/dbraw/zinc/99/63/27/573996327.db2.gz AHJNXHIKSXYOQV-VIFPVBQESA-N -1 3 196.206 0.349 10 0 ACAEHM C[C@H](O)[C@@H](N)c1cncc(C(=O)[O-])c1 104474030 573996379 /nfs/dbraw/zinc/99/63/79/573996379.db2.gz GOCDUHSVRJOXKK-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@H](N)c1ncccc1C(=O)[O-] 104474116 573996402 /nfs/dbraw/zinc/99/64/02/573996402.db2.gz WGUQCJNXAPFPQR-FSPLSTOPSA-N -1 3 196.206 0.160 10 0 ACAEHM Nc1ccc(O)cc1[C@@H](N)CC(=O)[O-] 104474938 573997485 /nfs/dbraw/zinc/99/74/85/573997485.db2.gz DXGZHJDWZMBNGL-QMMMGPOBSA-N -1 3 196.206 0.449 10 0 ACAEHM C[C@]([NH3+])(CC(=O)[O-])c1ccc([O-])cn1 104475003 573996533 /nfs/dbraw/zinc/99/65/33/573996533.db2.gz HYJPKFJCBYCCBK-VIFPVBQESA-N -1 3 196.206 0.436 10 0 ACAEHM CCCOC([S-])=NC(C)=O 238235091 573996556 /nfs/dbraw/zinc/99/65/56/573996556.db2.gz DTSNFEUQHBVBST-UHFFFAOYSA-N -1 3 161.226 0.834 10 0 ACAEHM CCCOC(=S)[N-]C(C)=O 238235091 573996560 /nfs/dbraw/zinc/99/65/60/573996560.db2.gz DTSNFEUQHBVBST-UHFFFAOYSA-N -1 3 161.226 0.834 10 0 ACAEHM C[C@@H](O)[C@H](N)c1ncccc1C(=O)[O-] 104474121 573996565 /nfs/dbraw/zinc/99/65/65/573996565.db2.gz WGUQCJNXAPFPQR-VDTYLAMSSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@](N)(CC(=O)[O-])c1cc(N)ccn1 104472846 573996653 /nfs/dbraw/zinc/99/66/53/573996653.db2.gz ZUFULUJJHRFEMA-SECBINFHSA-N -1 3 195.222 0.312 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1ccc(C(=O)[O-])nc1 104475023 573996662 /nfs/dbraw/zinc/99/66/62/573996662.db2.gz CFNFMZHBLSLFPZ-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM COc1ccc([C@@H](N)C(=O)[O-])c(C)n1 104473940 573996794 /nfs/dbraw/zinc/99/67/94/573996794.db2.gz JIHZINMTGAYPPA-MRVPVSSYSA-N -1 3 196.206 0.483 10 0 ACAEHM C[C@@](N)(CC(=O)[O-])c1ncccc1N 104473650 573996810 /nfs/dbraw/zinc/99/68/10/573996810.db2.gz WFFCHONXALYHBS-SECBINFHSA-N -1 3 195.222 0.312 10 0 ACAEHM COCCN1CCC/C(=C/C(=O)[O-])C1 259262862 573996847 /nfs/dbraw/zinc/99/68/47/573996847.db2.gz RNOLWYCGDZHGCN-CLFYSBASSA-N -1 3 199.250 0.740 10 0 ACAEHM Cc1cc(=O)[nH]cc1[C@@](C)(N)C(=O)[O-] 104473250 573996921 /nfs/dbraw/zinc/99/69/21/573996921.db2.gz MSLLMPCRTVSNJH-SECBINFHSA-N -1 3 196.206 0.354 10 0 ACAEHM COc1ccc([C@H](N)C(=O)[O-])c(C)n1 104473933 573996987 /nfs/dbraw/zinc/99/69/87/573996987.db2.gz JIHZINMTGAYPPA-QMMMGPOBSA-N -1 3 196.206 0.483 10 0 ACAEHM Cc1cc(=O)[nH]cc1[C@](C)(N)C(=O)[O-] 104473244 573997040 /nfs/dbraw/zinc/99/70/40/573997040.db2.gz MSLLMPCRTVSNJH-VIFPVBQESA-N -1 3 196.206 0.354 10 0 ACAEHM CCCC1OC(=O)C=C1C(=O)[O-] 238234288 573997043 /nfs/dbraw/zinc/99/70/43/573997043.db2.gz GDNIWXZEVAFNLK-ZCFIWIBFSA-N -1 3 170.164 0.723 10 0 ACAEHM C[C@H](O)[C@@H](N)c1ccc(C(=O)[O-])cn1 104474080 573997147 /nfs/dbraw/zinc/99/71/47/573997147.db2.gz IWQQSTRRTMXMCU-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cccc(N)c1N 104475543 573997156 /nfs/dbraw/zinc/99/71/56/573997156.db2.gz LNPZKSXRHFANGE-SECBINFHSA-N -1 3 195.222 0.110 10 0 ACAEHM COc1ccc([C@@](C)(N)C(=O)[O-])cn1 104473267 573997187 /nfs/dbraw/zinc/99/71/87/573997187.db2.gz AHJNXHIKSXYOQV-SECBINFHSA-N -1 3 196.206 0.349 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1cc(C(=O)[O-])ccn1 104474984 573997208 /nfs/dbraw/zinc/99/72/08/573997208.db2.gz CUWZOFPHDZLLDC-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@]([NH3+])(CC(=O)[O-])c1ccc([O-])cn1 104475000 573997248 /nfs/dbraw/zinc/99/72/48/573997248.db2.gz HYJPKFJCBYCCBK-SECBINFHSA-N -1 3 196.206 0.436 10 0 ACAEHM C[C@H](O)[C@H](N)c1ccc(C(=O)[O-])cn1 104474069 573997391 /nfs/dbraw/zinc/99/73/91/573997391.db2.gz IWQQSTRRTMXMCU-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1ccc(O)cc1[C@@](C)(N)C(=O)[O-] 104477704 573998312 /nfs/dbraw/zinc/99/83/12/573998312.db2.gz YCMQLFIGMCILSD-SNVBAGLBSA-N -1 3 195.218 0.959 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1cccc(CO)c1 104480146 573998325 /nfs/dbraw/zinc/99/83/25/573998325.db2.gz CCDYZZRBBDIDRW-SNVBAGLBSA-N -1 3 195.218 0.437 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1cnccc1C(=O)[O-] 104478118 573998715 /nfs/dbraw/zinc/99/87/15/573998715.db2.gz BPADEHSPCPEQQE-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1ccc([C@@](C)(N)C(=O)[O-])cc1O 104479416 573998760 /nfs/dbraw/zinc/99/87/60/573998760.db2.gz NHOIFUNBBRGJFJ-SNVBAGLBSA-N -1 3 195.218 0.959 10 0 ACAEHM Cc1cc(O)ccc1[C@](C)(N)C(=O)[O-] 104477087 573998954 /nfs/dbraw/zinc/99/89/54/573998954.db2.gz LCPCDQYLZIGSAM-JTQLQIEISA-N -1 3 195.218 0.959 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1cccc(C(=O)[O-])c1 104476349 573999024 /nfs/dbraw/zinc/99/90/24/573999024.db2.gz MVRZQNTVBPQDDA-HZGVNTEJSA-N -1 3 195.218 0.765 10 0 ACAEHM Nc1ccc(O)cc1[C@H](N)CC(=O)[O-] 104478190 573999061 /nfs/dbraw/zinc/99/90/61/573999061.db2.gz DXGZHJDWZMBNGL-MRVPVSSYSA-N -1 3 196.206 0.449 10 0 ACAEHM O=C(c1ncc[n-]1)n1cccn1 82266707 573999132 /nfs/dbraw/zinc/99/91/32/573999132.db2.gz VLJRSVDKHICYKA-UHFFFAOYSA-N -1 3 162.152 0.295 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccccc1CO 104480163 573999170 /nfs/dbraw/zinc/99/91/70/573999170.db2.gz MYQLMYCGGBYXPF-JTQLQIEISA-N -1 3 195.218 0.437 10 0 ACAEHM Cc1cc([C@](C)(N)C(=O)[O-])c[nH]c1=O 104478056 573999194 /nfs/dbraw/zinc/99/91/94/573999194.db2.gz KWXOKTMEEAOUSR-VIFPVBQESA-N -1 3 196.206 0.354 10 0 ACAEHM C[C@@H](O)[C@H](N)c1cccnc1C(=O)[O-] 104478085 573999367 /nfs/dbraw/zinc/99/93/67/573999367.db2.gz AAUXNHBNXRMVDB-VDTYLAMSSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@@H](N)c1ccncc1C(=O)[O-] 104478135 573999418 /nfs/dbraw/zinc/99/94/18/573999418.db2.gz RBDRCZADFOMQML-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1cc([C@](C)(N)C(=O)[O-])ccc1O 104478552 573999459 /nfs/dbraw/zinc/99/94/59/573999459.db2.gz QOBJDVNDRQPVTG-JTQLQIEISA-N -1 3 195.218 0.959 10 0 ACAEHM Cc1c(O)cccc1[C@](C)(N)C(=O)[O-] 104477721 573999468 /nfs/dbraw/zinc/99/94/68/573999468.db2.gz WSTTWYGUDPJQTG-JTQLQIEISA-N -1 3 195.218 0.959 10 0 ACAEHM CC(C)(C(=O)[O-])[C@@H](N)c1cnccn1 104478562 573999573 /nfs/dbraw/zinc/99/95/73/573999573.db2.gz UVOCSHDINDRQTN-ZETCQYMHSA-N -1 3 195.222 0.587 10 0 ACAEHM Cc1cc(N)ncc1[C@](C)(N)C(=O)[O-] 104477788 573999622 /nfs/dbraw/zinc/99/96/22/573999622.db2.gz FNBLLCJZMFVPQP-VIFPVBQESA-N -1 3 195.222 0.231 10 0 ACAEHM C[C@@H](O)[C@H](N)c1cccc(C(=O)[O-])c1 104476341 573999631 /nfs/dbraw/zinc/99/96/31/573999631.db2.gz MVRZQNTVBPQDDA-MUWHJKNJSA-N -1 3 195.218 0.765 10 0 ACAEHM C[C@H](O)[C@H](N)c1cccnc1C(=O)[O-] 104478078 573999779 /nfs/dbraw/zinc/99/97/79/573999779.db2.gz AAUXNHBNXRMVDB-FSPLSTOPSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1cnc(N)c([C@@](C)(N)C(=O)[O-])c1 104477112 573999819 /nfs/dbraw/zinc/99/98/19/573999819.db2.gz UZCYBYPNJFTKRP-SECBINFHSA-N -1 3 195.222 0.231 10 0 ACAEHM COc1cc([C@@](C)(N)C(=O)[O-])ccn1 104477405 573999843 /nfs/dbraw/zinc/99/98/43/573999843.db2.gz WDCZCMGPOYXZIF-SECBINFHSA-N -1 3 196.206 0.349 10 0 ACAEHM C[C@H](O)[C@@H](N)c1cccnc1C(=O)[O-] 104477297 573999887 /nfs/dbraw/zinc/99/98/87/573999887.db2.gz AAUXNHBNXRMVDB-CAHLUQPWSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(CO)cc1 104479400 573999896 /nfs/dbraw/zinc/99/98/96/573999896.db2.gz OOWMNYGSXOZSQZ-SNVBAGLBSA-N -1 3 195.218 0.437 10 0 ACAEHM CC(C)(C(=O)[O-])[C@H](N)c1cnccn1 104477773 573999905 /nfs/dbraw/zinc/99/99/05/573999905.db2.gz UVOCSHDINDRQTN-SSDOTTSWSA-N -1 3 195.222 0.587 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1cccnc1C(=O)[O-] 104478093 573999924 /nfs/dbraw/zinc/99/99/24/573999924.db2.gz AAUXNHBNXRMVDB-IYSWYEEDSA-N -1 3 196.206 0.160 10 0 ACAEHM CCC[C@@]1(C)N=NC([S-])N1 238236791 574000071 /nfs/dbraw/zinc/00/00/71/574000071.db2.gz HRYWWGHVFMSQLW-ZCFIWIBFSA-N -1 3 159.258 0.485 10 0 ACAEHM C[C@](N)(CC(=O)[O-])c1cc(N)ccn1 104476399 574000142 /nfs/dbraw/zinc/00/01/42/574000142.db2.gz ZUFULUJJHRFEMA-VIFPVBQESA-N -1 3 195.222 0.312 10 0 ACAEHM C[C@H](O)[C@@H](N)c1ccnc(C(=O)[O-])c1 104478158 574000271 /nfs/dbraw/zinc/00/02/71/574000271.db2.gz ODVOTCXBEUIQFO-YLWLKBPMSA-N -1 3 196.206 0.160 10 0 ACAEHM CCCCNC(=O)c1cnc[n-]c1=O 82299686 574000275 /nfs/dbraw/zinc/00/02/75/574000275.db2.gz LVESOMMUZYXFFZ-UHFFFAOYSA-N -1 3 195.222 0.300 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1cncc(C(=O)[O-])c1 104475793 574000303 /nfs/dbraw/zinc/00/03/03/574000303.db2.gz GOCDUHSVRJOXKK-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1nc(N)ccc1[C@](C)(N)C(=O)[O-] 104477121 574001714 /nfs/dbraw/zinc/00/17/14/574001714.db2.gz ZLSHWWQBNASWAY-VIFPVBQESA-N -1 3 195.222 0.231 10 0 ACAEHM COc1ncccc1[C@](C)(N)C(=O)[O-] 104477395 574002366 /nfs/dbraw/zinc/00/23/66/574002366.db2.gz OETGQZGYEWEVHG-VIFPVBQESA-N -1 3 196.206 0.349 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(N)c(O)c1 104480298 574001980 /nfs/dbraw/zinc/00/19/80/574001980.db2.gz GFAAXSWMXPASIX-VIFPVBQESA-N -1 3 196.206 0.233 10 0 ACAEHM Cc1ncc(C(=O)NC(C)C)c(=O)[n-]1 82298934 574001982 /nfs/dbraw/zinc/00/19/82/574001982.db2.gz WKGHMYIYWIQSFY-UHFFFAOYSA-N -1 3 195.222 0.217 10 0 ACAEHM Cc1cc([C@@](C)(N)C(=O)[O-])c[nH]c1=O 104478061 574002127 /nfs/dbraw/zinc/00/21/27/574002127.db2.gz KWXOKTMEEAOUSR-SECBINFHSA-N -1 3 196.206 0.354 10 0 ACAEHM COc1cc([C@](C)(N)C(=O)[O-])ccn1 104477408 574002236 /nfs/dbraw/zinc/00/22/36/574002236.db2.gz WDCZCMGPOYXZIF-VIFPVBQESA-N -1 3 196.206 0.349 10 0 ACAEHM COc1cc(C)c([C@H](N)C(=O)[O-])cn1 104478819 574002294 /nfs/dbraw/zinc/00/22/94/574002294.db2.gz NAGXTXNIAYYNIS-QMMMGPOBSA-N -1 3 196.206 0.483 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cc(O)ccc1F 104487653 574003155 /nfs/dbraw/zinc/00/31/55/574003155.db2.gz LNALPRRZVBWODO-VIFPVBQESA-N -1 3 199.181 0.790 10 0 ACAEHM CC(C)CNC(=O)c1cnc[n-]c1=O 82299946 574003235 /nfs/dbraw/zinc/00/32/35/574003235.db2.gz GHMBWBZVIALMSE-UHFFFAOYSA-N -1 3 195.222 0.156 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cc(CO)ccc1F 104489076 574003284 /nfs/dbraw/zinc/00/32/84/574003284.db2.gz LLDDNNJZHUOGAG-MRVPVSSYSA-N -1 3 199.181 0.402 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(F)cc1N 104488949 574003629 /nfs/dbraw/zinc/00/36/29/574003629.db2.gz GAYWYHIHSOBQKO-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM C[C@@](N)(CC(=O)[O-])c1cccc(F)n1 104490697 574009175 /nfs/dbraw/zinc/00/91/75/574009175.db2.gz ZXJQKMRXHMMLOS-SECBINFHSA-N -1 3 198.197 0.869 10 0 ACAEHM NC[C@@H](N)c1ccsc1C(=O)[O-] 104488030 574004572 /nfs/dbraw/zinc/00/45/72/574004572.db2.gz STMLRAHBCWPJRC-RXMQYKEDSA-N -1 3 186.236 0.405 10 0 ACAEHM CCNCc1cnc(C(=O)[O-])n1CC 258200842 574004674 /nfs/dbraw/zinc/00/46/74/574004674.db2.gz ODZHQTGVIHMPTI-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM O=C([O-])c1cc([C@@H]2CCCCN2)[nH]n1 258200196 574006711 /nfs/dbraw/zinc/00/67/11/574006711.db2.gz WUQMSFRCFARVCX-LURJTMIESA-N -1 3 195.222 0.923 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cc(F)ccc1N 104487532 574006099 /nfs/dbraw/zinc/00/60/99/574006099.db2.gz XGJPKPABOWFILB-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(N)c(F)c1 104488934 574006213 /nfs/dbraw/zinc/00/62/13/574006213.db2.gz CKNFFMZZAHPMBZ-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM [O-]c1cc(O)c(F)c(CCO)c1F 258201091 574006656 /nfs/dbraw/zinc/00/66/56/574006656.db2.gz YJYSKAHUOIFXLS-UHFFFAOYSA-N -1 3 190.145 0.911 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cc(N)ccc1F 104490736 574009112 /nfs/dbraw/zinc/00/91/12/574009112.db2.gz ZOPPSOXZTPIFEP-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM O=C1C=C([O-])[C@@H]2CC[C@H]1C2 111349503 574008771 /nfs/dbraw/zinc/00/87/71/574008771.db2.gz VCYHIHMHWASQAB-OLQVQODUSA-N -1 3 138.166 0.945 10 0 ACAEHM N[C@H]1COc2cc(C(=O)[O-])c(F)cc21 104491982 574008830 /nfs/dbraw/zinc/00/88/30/574008830.db2.gz GZNDRFWTASNRGC-ZETCQYMHSA-N -1 3 197.165 0.916 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cccc(F)c1N 104492301 574008856 /nfs/dbraw/zinc/00/88/56/574008856.db2.gz AIUFBYQFYNDSND-VIFPVBQESA-N -1 3 198.197 0.666 10 0 ACAEHM NCc1noc(-c2ccc([O-])cc2)n1 258202196 574010332 /nfs/dbraw/zinc/01/03/32/574010332.db2.gz ZHPFSHHNUNVCJX-UHFFFAOYSA-N -1 3 191.190 0.901 10 0 ACAEHM N[C@@H](CO)c1ccc(C(=O)[O-])s1 104496870 574012553 /nfs/dbraw/zinc/01/25/53/574012553.db2.gz MPDVZKPSGUSOJP-BYPYZUCNSA-N -1 3 187.220 0.438 10 0 ACAEHM Cc1cc([C@](C)(N)C(=O)[O-])cnc1F 104496400 574012571 /nfs/dbraw/zinc/01/25/71/574012571.db2.gz VDTQBLQRWIIQCV-VIFPVBQESA-N -1 3 198.197 0.788 10 0 ACAEHM Cc1nc(F)ccc1[C@](C)(N)C(=O)[O-] 104496418 574012586 /nfs/dbraw/zinc/01/25/86/574012586.db2.gz PQJLGAIIBAHONM-VIFPVBQESA-N -1 3 198.197 0.788 10 0 ACAEHM CSc1ncc(C2(N)CC2)c(=O)[n-]1 104495010 574012613 /nfs/dbraw/zinc/01/26/13/574012613.db2.gz CFDPTHNQKSHKTM-UHFFFAOYSA-N -1 3 197.263 0.852 10 0 ACAEHM C[C@H](C(=O)[O-])N1CC(C(F)F)C1 585382908 574012643 /nfs/dbraw/zinc/01/26/43/574012643.db2.gz RURJIENYTZIYKY-SCSAIBSYSA-N -1 3 179.166 0.656 10 0 ACAEHM N[C@H](CO)c1cscc1C(=O)[O-] 104498012 574014237 /nfs/dbraw/zinc/01/42/37/574014237.db2.gz NYZAKPNGNOIVBJ-ZCFIWIBFSA-N -1 3 187.220 0.438 10 0 ACAEHM N[C@H](CO)c1ccc(C(=O)[O-])s1 104496867 574013754 /nfs/dbraw/zinc/01/37/54/574013754.db2.gz MPDVZKPSGUSOJP-SCSAIBSYSA-N -1 3 187.220 0.438 10 0 ACAEHM N[C@@H](CO)c1ccsc1C(=O)[O-] 104496861 574013776 /nfs/dbraw/zinc/01/37/76/574013776.db2.gz DLRFJJQKCYCLIN-YFKPBYRVSA-N -1 3 187.220 0.438 10 0 ACAEHM Cc1cc(F)ncc1[C@@](C)(N)C(=O)[O-] 104495141 574013782 /nfs/dbraw/zinc/01/37/82/574013782.db2.gz SAKMOFOMHZEQQX-SECBINFHSA-N -1 3 198.197 0.788 10 0 ACAEHM Cc1nc(F)ccc1[C@@](C)(N)C(=O)[O-] 104496424 574014028 /nfs/dbraw/zinc/01/40/28/574014028.db2.gz PQJLGAIIBAHONM-SECBINFHSA-N -1 3 198.197 0.788 10 0 ACAEHM N[C@@H]1COc2c1ccc(C(=O)[O-])c2F 104496170 574014181 /nfs/dbraw/zinc/01/41/81/574014181.db2.gz GJGSWOPYZPJGJE-ZCFIWIBFSA-N -1 3 197.165 0.916 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnc(F)c(F)c1 104496914 574014188 /nfs/dbraw/zinc/01/41/88/574014188.db2.gz DJDNHGJLWOGNJI-RXMQYKEDSA-N -1 3 188.133 0.444 10 0 ACAEHM Cc1cc(F)ncc1[C@](C)(N)C(=O)[O-] 104495137 574015169 /nfs/dbraw/zinc/01/51/69/574015169.db2.gz SAKMOFOMHZEQQX-VIFPVBQESA-N -1 3 198.197 0.788 10 0 ACAEHM Cc1cc([C@@](C)(N)C(=O)[O-])cnc1F 104496405 574015196 /nfs/dbraw/zinc/01/51/96/574015196.db2.gz VDTQBLQRWIIQCV-SECBINFHSA-N -1 3 198.197 0.788 10 0 ACAEHM Nc1cccc(F)c1[C@H](N)CC(=O)[O-] 104500850 574017415 /nfs/dbraw/zinc/01/74/15/574017415.db2.gz VOZFWXAMYJCBGW-SSDOTTSWSA-N -1 3 198.197 0.882 10 0 ACAEHM N[C@@H](CC(=O)[O-])C(=O)C1CCC1 259274090 574017542 /nfs/dbraw/zinc/01/75/42/574017542.db2.gz ULUPAQHVZYNZHZ-LURJTMIESA-N -1 3 171.196 0.158 10 0 ACAEHM N[C@@H](CO)c1ccc(C(=O)[O-])c(O)c1 104501663 574017550 /nfs/dbraw/zinc/01/75/50/574017550.db2.gz WBFKUUAKWCHYIG-ZETCQYMHSA-N -1 3 197.190 0.083 10 0 ACAEHM N[C@H](CC(=O)[O-])c1ccc[nH]c1=S 104504086 574019482 /nfs/dbraw/zinc/01/94/82/574019482.db2.gz WSDYJXAABZSMKS-ZCFIWIBFSA-N -1 3 198.247 0.845 10 0 ACAEHM CS/C=C/[C@@H](N)C(=O)[O-] 111453402 574019402 /nfs/dbraw/zinc/01/94/02/574019402.db2.gz NWWQPYHAEPXBOB-FSSWKIGTSA-N -1 3 147.199 0.275 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cc(O)cc(F)c1 104504219 574019455 /nfs/dbraw/zinc/01/94/55/574019455.db2.gz YVWBPSCVSVYMJO-SSDOTTSWSA-N -1 3 185.154 0.616 10 0 ACAEHM C[C@H](F)[C@@](N)(C(=O)[O-])C1CC1 258524289 574023008 /nfs/dbraw/zinc/02/30/08/574023008.db2.gz MRQBNUKQQLFRQI-FFWSUHOLSA-N -1 3 161.176 0.537 10 0 ACAEHM Cc1ncccc1[C@](C)(N)C(=O)[O-] 104512201 574023287 /nfs/dbraw/zinc/02/32/87/574023287.db2.gz REOUIPUSSLOWKV-VIFPVBQESA-N -1 3 180.207 0.649 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(=O)[nH]c1 104513370 574023298 /nfs/dbraw/zinc/02/32/98/574023298.db2.gz KRCUJMYZVSWKKX-QMMMGPOBSA-N -1 3 182.179 0.046 10 0 ACAEHM Cc1cc(N)ccc1[C@](C)(N)C(=O)[O-] 104513984 574023312 /nfs/dbraw/zinc/02/33/12/574023312.db2.gz CRDJTBJGXNNKQI-JTQLQIEISA-N -1 3 194.234 0.836 10 0 ACAEHM CCc1ccc([C@H](O)[C@H](N)C(=O)[O-])o1 85275409 574024826 /nfs/dbraw/zinc/02/48/26/574024826.db2.gz UHKNGLIJUJLHLT-YUMQZZPRSA-N -1 3 199.206 0.287 10 0 ACAEHM C[C@@]([NH3+])(C(=O)[O-])c1cncc([O-])c1 104521717 574024249 /nfs/dbraw/zinc/02/42/49/574024249.db2.gz SBSKDPLUVDFPLW-QMMMGPOBSA-N -1 3 182.179 0.046 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cncc(O)c1 104521717 574024250 /nfs/dbraw/zinc/02/42/50/574024250.db2.gz SBSKDPLUVDFPLW-QMMMGPOBSA-N -1 3 182.179 0.046 10 0 ACAEHM Cc1ccncc1[C@](C)(N)C(=O)[O-] 104520665 574024399 /nfs/dbraw/zinc/02/43/99/574024399.db2.gz MAIYHODYHJEBKV-VIFPVBQESA-N -1 3 180.207 0.649 10 0 ACAEHM Nc1cc(-c2cn[n-]c2)on1 85278396 574024403 /nfs/dbraw/zinc/02/44/03/574024403.db2.gz UDDJWZAAPDBDPN-UHFFFAOYSA-N -1 3 150.141 0.647 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc(F)nc1 104520658 574024730 /nfs/dbraw/zinc/02/47/30/574024730.db2.gz LBZIGGAXDBUICS-QMMMGPOBSA-N -1 3 184.170 0.479 10 0 ACAEHM Cc1cc([C@](C)(N)C(=O)[O-])ccn1 104522949 574025920 /nfs/dbraw/zinc/02/59/20/574025920.db2.gz CNEGZHLGOJCWPY-VIFPVBQESA-N -1 3 180.207 0.649 10 0 ACAEHM CCC(CC)[C@@H](O)[C@H](N)C(=O)[O-] 85275158 574026142 /nfs/dbraw/zinc/02/61/42/574026142.db2.gz BXCFHJYABCNQKN-NKWVEPMBSA-N -1 3 175.228 0.195 10 0 ACAEHM Cc1c[nH]c(=O)c([C@](C)(N)C(=O)[O-])c1 104523574 574026170 /nfs/dbraw/zinc/02/61/70/574026170.db2.gz CSDSGMKLDLWTQJ-VIFPVBQESA-N -1 3 196.206 0.354 10 0 ACAEHM Cc1cnc(F)c([C@](C)(N)C(=O)[O-])c1 104522331 574026190 /nfs/dbraw/zinc/02/61/90/574026190.db2.gz BNFWCGOBCTZOQM-VIFPVBQESA-N -1 3 198.197 0.788 10 0 ACAEHM Cc1ccc([C@](C)(N)C(=O)[O-])cn1 104521214 574026335 /nfs/dbraw/zinc/02/63/35/574026335.db2.gz UEGPDAVGURWNRX-VIFPVBQESA-N -1 3 180.207 0.649 10 0 ACAEHM O=C([O-])c1cccnc1[C@@H]1CCN1 104517197 574026452 /nfs/dbraw/zinc/02/64/52/574026452.db2.gz JDZGKTAKTBCMPQ-ZETCQYMHSA-N -1 3 178.191 0.814 10 0 ACAEHM C[C@@H](N)c1ccc(C(=O)[O-])cn1 104518477 574026600 /nfs/dbraw/zinc/02/66/00/574026600.db2.gz KHHMEPIHVFTLPS-RXMQYKEDSA-N -1 3 166.180 0.800 10 0 ACAEHM CN[C@@H](C)c1nc(C(=O)[O-])c[nH]1 258467081 574026806 /nfs/dbraw/zinc/02/68/06/574026806.db2.gz HUJVDAYCPAWORM-BYPYZUCNSA-N -1 3 169.184 0.388 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](F)C1CCC1 258467107 574030263 /nfs/dbraw/zinc/03/02/63/574030263.db2.gz HUOPFOCBMQPIAS-RITPCOANSA-N -1 3 161.176 0.537 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](F)C1CCC1 258467105 574030358 /nfs/dbraw/zinc/03/03/58/574030358.db2.gz HUOPFOCBMQPIAS-PHDIDXHHSA-N -1 3 161.176 0.537 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](F)C1CCC1 258467111 574030400 /nfs/dbraw/zinc/03/04/00/574030400.db2.gz HUOPFOCBMQPIAS-WDSKDSINSA-N -1 3 161.176 0.537 10 0 ACAEHM C[C@@H](NCCF)C(=O)[O-] 87776262 574031046 /nfs/dbraw/zinc/03/10/46/574031046.db2.gz KAYLGQUSCMDKLC-SCSAIBSYSA-N -1 3 135.138 0.019 10 0 ACAEHM O=C([O-])CCNCCF 87776260 574031119 /nfs/dbraw/zinc/03/11/19/574031119.db2.gz ODPTZXXTYXCEAA-UHFFFAOYSA-N -1 3 135.138 0.020 10 0 ACAEHM O=C([O-])C1(NCCF)CC1 87776394 574031415 /nfs/dbraw/zinc/03/14/15/574031415.db2.gz SWXNNUBOLPSZNR-UHFFFAOYSA-N -1 3 147.149 0.163 10 0 ACAEHM O=c1ccn([C@@H]2CCOC2)c(=S)[n-]1 87789343 574034935 /nfs/dbraw/zinc/03/49/35/574034935.db2.gz MPBWHBYOLDHUKI-ZCFIWIBFSA-N -1 3 198.247 0.867 10 0 ACAEHM O=c1[n-][nH]c(=S)n1[C@H]1CCOC1 87789411 574035358 /nfs/dbraw/zinc/03/53/58/574035358.db2.gz JLECGBGWHCXTQO-BYPYZUCNSA-N -1 3 187.224 0.195 10 0 ACAEHM CCNc1nc[n-]c(=O)c1C 87841860 574045719 /nfs/dbraw/zinc/04/57/19/574045719.db2.gz OYMYBZRGSLOONG-UHFFFAOYSA-N -1 3 153.185 0.510 10 0 ACAEHM C[C@H](N[C@@H](C)c1cc[nH]n1)C(=O)[O-] 49358195 574036135 /nfs/dbraw/zinc/03/61/35/574036135.db2.gz KEZLURGQKPSSIL-WDSKDSINSA-N -1 3 183.211 0.533 10 0 ACAEHM O=c1ccn([C@H]2CCOC2)c(=S)[n-]1 87789345 574036190 /nfs/dbraw/zinc/03/61/90/574036190.db2.gz MPBWHBYOLDHUKI-LURJTMIESA-N -1 3 198.247 0.867 10 0 ACAEHM NC1(c2n[n-]c(=S)o2)CC1 259297370 574042442 /nfs/dbraw/zinc/04/24/42/574042442.db2.gz UWYVAAMIXUTIBX-UHFFFAOYSA-N -1 3 157.198 0.306 10 0 ACAEHM CC(C)[C@H](C(=O)[O-])N1CC=CC1 113215302 574046924 /nfs/dbraw/zinc/04/69/24/574046924.db2.gz AJAHRDHOQZEJEB-MRVPVSSYSA-N -1 3 169.224 0.967 10 0 ACAEHM O=C([O-])[C@@H](C1CC1)N1CC=CC1 113215526 574047076 /nfs/dbraw/zinc/04/70/76/574047076.db2.gz MWXBCHIZZAAXIF-MRVPVSSYSA-N -1 3 167.208 0.721 10 0 ACAEHM CCNc1ncc(C)c(=O)[n-]1 87841805 574045252 /nfs/dbraw/zinc/04/52/52/574045252.db2.gz VQKXNDROOPLYIE-UHFFFAOYSA-N -1 3 153.185 0.510 10 0 ACAEHM CCc1c(NC)nc[n-]c1=O 87841834 574045338 /nfs/dbraw/zinc/04/53/38/574045338.db2.gz ZWRWAVKODNKHJD-UHFFFAOYSA-N -1 3 153.185 0.374 10 0 ACAEHM CCCNc1cc(=O)[n-]cn1 87841787 574045363 /nfs/dbraw/zinc/04/53/63/574045363.db2.gz XYXQJPDKEKYIBQ-UHFFFAOYSA-N -1 3 153.185 0.592 10 0 ACAEHM CNc1nc[n-]c(=O)c1C(C)C 87841835 574045372 /nfs/dbraw/zinc/04/53/72/574045372.db2.gz BIDFWZJHNRNURA-UHFFFAOYSA-N -1 3 167.212 0.935 10 0 ACAEHM CCCNc1ncc(C)c(=O)[n-]1 87841839 574045473 /nfs/dbraw/zinc/04/54/73/574045473.db2.gz VOWREPFXKQVHAU-UHFFFAOYSA-N -1 3 167.212 0.900 10 0 ACAEHM C[C@@H]1C(=O)C=C([O-])[C@H]1C 113146462 574045515 /nfs/dbraw/zinc/04/55/15/574045515.db2.gz BEGWHAMZTVHPHZ-WHFBIAKZSA-N -1 3 126.155 0.801 10 0 ACAEHM C[C@@H]1C([O-])=CC(=O)[C@@H]1C 113146460 574045555 /nfs/dbraw/zinc/04/55/55/574045555.db2.gz BEGWHAMZTVHPHZ-SYDPRGILSA-N -1 3 126.155 0.801 10 0 ACAEHM C[C@H]1C(=O)C=C([O-])[C@@H]1C 113146458 574045601 /nfs/dbraw/zinc/04/56/01/574045601.db2.gz BEGWHAMZTVHPHZ-RFZPGFLSSA-N -1 3 126.155 0.801 10 0 ACAEHM CCNc1nc[n-]c(=O)c1CC 87841858 574045840 /nfs/dbraw/zinc/04/58/40/574045840.db2.gz VAUFRMFIGHMNNO-UHFFFAOYSA-N -1 3 167.212 0.764 10 0 ACAEHM CNc1nc[n-]c(=O)c1C 87841818 574045864 /nfs/dbraw/zinc/04/58/64/574045864.db2.gz IAAJOGMHBMZDEJ-UHFFFAOYSA-N -1 3 139.158 0.120 10 0 ACAEHM CCCNc1nc[n-]c(=O)c1C 87841859 574046028 /nfs/dbraw/zinc/04/60/28/574046028.db2.gz BUUURVDLCIPFKH-UHFFFAOYSA-N -1 3 167.212 0.900 10 0 ACAEHM N[C@@H](COc1cccc(O)c1)C(=O)[O-] 238601898 574046103 /nfs/dbraw/zinc/04/61/03/574046103.db2.gz FSARTGJUJGTETG-QMMMGPOBSA-N -1 3 197.190 0.183 10 0 ACAEHM CNc1nc(C)[n-]c(=O)c1C 87841846 574046352 /nfs/dbraw/zinc/04/63/52/574046352.db2.gz IWQOXDOCDKFQSD-UHFFFAOYSA-N -1 3 153.185 0.428 10 0 ACAEHM CCCc1c(NC)nc[n-]c1=O 87841868 574046496 /nfs/dbraw/zinc/04/64/96/574046496.db2.gz VHGWNYMMIFHWLY-UHFFFAOYSA-N -1 3 167.212 0.764 10 0 ACAEHM NN=c1ncc(F)c(OCC2CC2)[n-]1 87879598 574048785 /nfs/dbraw/zinc/04/87/85/574048785.db2.gz WAFVOPYCHMFDBK-UHFFFAOYSA-N -1 3 198.201 0.690 10 0 ACAEHM NN=c1nc(OCC2CC2)c(F)c[n-]1 87879598 574048786 /nfs/dbraw/zinc/04/87/86/574048786.db2.gz WAFVOPYCHMFDBK-UHFFFAOYSA-N -1 3 198.201 0.690 10 0 ACAEHM COc1[n-]c(=NN)ncc1Cl 87877737 574048796 /nfs/dbraw/zinc/04/87/96/574048796.db2.gz XRLLUMNHNFOQPJ-UHFFFAOYSA-N -1 3 174.591 0.424 10 0 ACAEHM COc1nc(=NN)[n-]cc1Cl 87877737 574048797 /nfs/dbraw/zinc/04/87/97/574048797.db2.gz XRLLUMNHNFOQPJ-UHFFFAOYSA-N -1 3 174.591 0.424 10 0 ACAEHM COC(C)(C)CN[C@H](C)c1nnn[n-]1 320135210 1450002127 /nfs/dbraw/zinc/00/21/27/1450002127.db2.gz UADHTDMGSZAIGF-ZCFIWIBFSA-N -1 3 199.258 0.275 10 0 ACAEHM Cc1ccc([N-]S(N)(=O)=O)nc1 39121648 486722701 /nfs/dbraw/zinc/72/27/01/486722701.db2.gz WGJDZRNEWSMFFR-UHFFFAOYSA-N -1 3 187.224 0.005 10 0 ACAEHM CC(=O)[N-]C1=NC(=O)CS1 39134866 486722710 /nfs/dbraw/zinc/72/27/10/486722710.db2.gz NEFDGICWGAYKAG-UHFFFAOYSA-N -1 3 158.182 0.807 10 0 ACAEHM Cn1cc(C(=O)[N-]c2cnoc2)nn1 673580968 486774213 /nfs/dbraw/zinc/77/42/13/486774213.db2.gz HDXZSYBAPTYTNL-UHFFFAOYSA-N -1 3 193.166 0.055 10 0 ACAEHM O=C(NC1COC1)c1cccc([O-])c1 87195965 486891494 /nfs/dbraw/zinc/89/14/94/486891494.db2.gz JDEALRWKAQYWCG-UHFFFAOYSA-N -1 3 193.202 0.521 10 0 ACAEHM O=C(NC1COC1)c1ccccc1[O-] 87196062 486892740 /nfs/dbraw/zinc/89/27/40/486892740.db2.gz OUIZGSQKBRXKJZ-UHFFFAOYSA-N -1 3 193.202 0.521 10 0 ACAEHM O=C([N-]c1cnoc1)c1ccnnc1 677761480 486897716 /nfs/dbraw/zinc/89/77/16/486897716.db2.gz WRLSNHOLUMVTOV-UHFFFAOYSA-N -1 3 190.162 0.717 10 0 ACAEHM CC1(C)CCCN1Cc1n[nH]c(=O)[n-]1 678715471 486944331 /nfs/dbraw/zinc/94/43/31/486944331.db2.gz SZNHRYKDIWUMEX-UHFFFAOYSA-N -1 3 196.254 0.885 10 0 ACAEHM O=C([N-]c1cnoc1)c1cncnc1 680621732 486990175 /nfs/dbraw/zinc/99/01/75/486990175.db2.gz GAZIWWZLQGPDAJ-UHFFFAOYSA-N -1 3 190.162 0.717 10 0 ACAEHM O=C([N-]c1cnoc1)c1ccncn1 681656513 487028660 /nfs/dbraw/zinc/02/86/60/487028660.db2.gz XCUGHCRBUUDGTO-UHFFFAOYSA-N -1 3 190.162 0.717 10 0 ACAEHM COC(C)(C)C(=O)[N-]c1nncn1C 681770354 487038163 /nfs/dbraw/zinc/03/81/63/487038163.db2.gz JHDCTFBJBMMQDF-UHFFFAOYSA-N -1 3 198.226 0.179 10 0 ACAEHM O=C(c1cn[n-]n1)N1CCCCCO1 682687504 487066389 /nfs/dbraw/zinc/06/63/89/487066389.db2.gz NFMQPEFPMGCZDU-UHFFFAOYSA-N -1 3 196.210 0.362 10 0 ACAEHM O=C(N[C@H]1[C@H]2CCC[C@H]21)c1c[n-]nn1 683887702 487102621 /nfs/dbraw/zinc/10/26/21/487102621.db2.gz HMRCCZHRXSCSGM-UQWHLADISA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@H]1[C@H]2CCC[C@H]21)c1cnn[n-]1 683887702 487102628 /nfs/dbraw/zinc/10/26/28/487102628.db2.gz HMRCCZHRXSCSGM-UQWHLADISA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@H]1[C@H]2CCC[C@H]21)c1cn[n-]n1 683887702 487102632 /nfs/dbraw/zinc/10/26/32/487102632.db2.gz HMRCCZHRXSCSGM-UQWHLADISA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@@H]1[C@H]2CCC[C@H]21)c1c[n-]nn1 683887701 487102646 /nfs/dbraw/zinc/10/26/46/487102646.db2.gz HMRCCZHRXSCSGM-BDINMYNLSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@@H]1[C@H]2CCC[C@H]21)c1cnn[n-]1 683887701 487102651 /nfs/dbraw/zinc/10/26/51/487102651.db2.gz HMRCCZHRXSCSGM-BDINMYNLSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@@H]1[C@H]2CCC[C@H]21)c1cn[n-]n1 683887701 487102653 /nfs/dbraw/zinc/10/26/53/487102653.db2.gz HMRCCZHRXSCSGM-BDINMYNLSA-N -1 3 192.222 0.333 10 0 ACAEHM COCC(=O)NCc1ncccc1[O-] 684350202 487118514 /nfs/dbraw/zinc/11/85/14/487118514.db2.gz IAWFEPLZRQFMND-UHFFFAOYSA-N -1 3 196.206 0.050 10 0 ACAEHM C[C@@H]1C[C@@H]1NC(=O)c1csc(=O)[n-]1 307581954 487185536 /nfs/dbraw/zinc/18/55/36/487185536.db2.gz TURNPXVKDREIBI-UHNVWZDZSA-N -1 3 198.247 0.575 10 0 ACAEHM Cn1c(N)nc(C(=O)[O-])c1C(C)(C)C 584883233 487296779 /nfs/dbraw/zinc/29/67/79/487296779.db2.gz JJQGULOGULHXGJ-UHFFFAOYSA-N -1 3 197.238 0.998 10 0 ACAEHM CCc1c(C(=O)[O-])nc(N)n1C 584883317 487296802 /nfs/dbraw/zinc/29/68/02/487296802.db2.gz MJJGSWRDOVCAHG-UHFFFAOYSA-N -1 3 169.184 0.263 10 0 ACAEHM CCCc1c(C(=O)[O-])nc(N)n1C 584883045 487296829 /nfs/dbraw/zinc/29/68/29/487296829.db2.gz FKKNNDMLEBIGFZ-UHFFFAOYSA-N -1 3 183.211 0.653 10 0 ACAEHM Cn1c(N)nc(C(=O)[O-])c1C1CC1 584883269 487296845 /nfs/dbraw/zinc/29/68/45/487296845.db2.gz KCXDITHDKZIIRA-UHFFFAOYSA-N -1 3 181.195 0.578 10 0 ACAEHM Cn1c(N)nc(C(=O)[O-])c1C1(C)CC1 584883629 487296891 /nfs/dbraw/zinc/29/68/91/487296891.db2.gz XNTZYFOWSNJYJI-UHFFFAOYSA-N -1 3 195.222 0.752 10 0 ACAEHM C[C@@]1([C@H](N)c2nn[n-]n2)CCCCO1 953071626 1441503019 /nfs/dbraw/zinc/50/30/19/1441503019.db2.gz DSNWHTRVUMMGGQ-SVRRBLITSA-N -1 3 197.242 0.159 10 0 ACAEHM C[C@@]1([C@H](N)c2nnn[n-]2)CCCCO1 953071626 1441503021 /nfs/dbraw/zinc/50/30/21/1441503021.db2.gz DSNWHTRVUMMGGQ-SVRRBLITSA-N -1 3 197.242 0.159 10 0 ACAEHM CCC(CC)N(C)Cc1nn[n-]n1 95284939 1441521852 /nfs/dbraw/zinc/52/18/52/1441521852.db2.gz RIKUSTJYFJCVSZ-UHFFFAOYSA-N -1 3 183.259 0.820 10 0 ACAEHM CCC(CC)N(C)Cc1nnn[n-]1 95284939 1441521855 /nfs/dbraw/zinc/52/18/55/1441521855.db2.gz RIKUSTJYFJCVSZ-UHFFFAOYSA-N -1 3 183.259 0.820 10 0 ACAEHM C[C@H](c1nn[n-]n1)N(C)CCC1CC1 685973951 1441570525 /nfs/dbraw/zinc/57/05/25/1441570525.db2.gz VECFGTSJFILKII-SSDOTTSWSA-N -1 3 195.270 0.993 10 0 ACAEHM C[C@H](c1nnn[n-]1)N(C)CCC1CC1 685973951 1441570529 /nfs/dbraw/zinc/57/05/29/1441570529.db2.gz VECFGTSJFILKII-SSDOTTSWSA-N -1 3 195.270 0.993 10 0 ACAEHM Cc1ccc2nn[n-]c2c1C(N)=O 757135006 582459289 /nfs/dbraw/zinc/45/92/89/582459289.db2.gz XUZBSAOFTYLTBH-UHFFFAOYSA-N -1 3 176.179 0.365 10 0 ACAEHM Cc1ccc2[n-]nnc2c1C(N)=O 757135006 582459290 /nfs/dbraw/zinc/45/92/90/582459290.db2.gz XUZBSAOFTYLTBH-UHFFFAOYSA-N -1 3 176.179 0.365 10 0 ACAEHM Cc1ccc2n[n-]nc2c1C(N)=O 757135006 582459291 /nfs/dbraw/zinc/45/92/91/582459291.db2.gz XUZBSAOFTYLTBH-UHFFFAOYSA-N -1 3 176.179 0.365 10 0 ACAEHM C[C@]1(c2noc(C(=O)[O-])n2)CCCN1 757149803 582466446 /nfs/dbraw/zinc/46/64/46/582466446.db2.gz GSOZGERCWLNQLM-MRVPVSSYSA-N -1 3 197.194 0.366 10 0 ACAEHM O=C([O-])c1cn[n-]c1[C@H]1CCC[NH2+]1 757170460 582470443 /nfs/dbraw/zinc/47/04/43/582470443.db2.gz GUAIPMKEVWWYTN-ZCFIWIBFSA-N -1 3 181.195 0.532 10 0 ACAEHM O=C([O-])c1cn[n-]c1[C@@H]1CCC[NH2+]1 757170459 582470513 /nfs/dbraw/zinc/47/05/13/582470513.db2.gz GUAIPMKEVWWYTN-LURJTMIESA-N -1 3 181.195 0.532 10 0 ACAEHM O=C([O-])c1cn[n-]c1[C@H]1CC[NH2+]1 757171122 582470711 /nfs/dbraw/zinc/47/07/11/582470711.db2.gz PZMSOSBEEBRURB-RXMQYKEDSA-N -1 3 167.168 0.142 10 0 ACAEHM O=C([O-])c1cn[n-]c1[C@@H]1CC[NH2+]1 757171142 582471019 /nfs/dbraw/zinc/47/10/19/582471019.db2.gz PZMSOSBEEBRURB-YFKPBYRVSA-N -1 3 167.168 0.142 10 0 ACAEHM COC(=O)c1c[n-]nc1[C@H]1CCN1 757171914 582471464 /nfs/dbraw/zinc/47/14/64/582471464.db2.gz ZSTNRCBXENSDTB-ZCFIWIBFSA-N -1 3 181.195 0.231 10 0 ACAEHM COC(=O)c1c[n-]nc1[C@@H]1CCN1 757171911 582471657 /nfs/dbraw/zinc/47/16/57/582471657.db2.gz ZSTNRCBXENSDTB-LURJTMIESA-N -1 3 181.195 0.231 10 0 ACAEHM CC(C)c1nccn1C[C@@H](N)C(=O)[O-] 45430547 582485890 /nfs/dbraw/zinc/48/58/90/582485890.db2.gz HUUOWVBRKIPNQX-SSDOTTSWSA-N -1 3 197.238 0.418 10 0 ACAEHM CC(C)c1nccn1C[C@H](N)C(=O)[O-] 45430544 582485898 /nfs/dbraw/zinc/48/58/98/582485898.db2.gz HUUOWVBRKIPNQX-ZETCQYMHSA-N -1 3 197.238 0.418 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1cnco1 260910648 582511909 /nfs/dbraw/zinc/51/19/09/582511909.db2.gz DWIGYTCNDQNFNW-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1cnco1 260910648 582511914 /nfs/dbraw/zinc/51/19/14/582511914.db2.gz DWIGYTCNDQNFNW-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM C[N-]S(=O)(=O)c1cccnc1F 202373272 582512810 /nfs/dbraw/zinc/51/28/10/582512810.db2.gz CEZFUHRWTDXOLE-UHFFFAOYSA-N -1 3 190.199 0.129 10 0 ACAEHM CCn1ccnc1C[N-]c1nnco1 306183549 582519154 /nfs/dbraw/zinc/51/91/54/582519154.db2.gz ZLRFFCZZWHBDMV-UHFFFAOYSA-N -1 3 193.210 0.898 10 0 ACAEHM COCCO[N-]C(=O)C1(C2CC2)CC1 896842654 582535056 /nfs/dbraw/zinc/53/50/56/582535056.db2.gz IZSPHQWAZXNKAT-UHFFFAOYSA-N -1 3 199.250 0.871 10 0 ACAEHM CC(=O)N1CC[C@@H](c2cc(=O)[nH][n-]2)C1 898207394 582551066 /nfs/dbraw/zinc/55/10/66/582551066.db2.gz JPBGNNLMLROPGE-SSDOTTSWSA-N -1 3 195.222 0.451 10 0 ACAEHM CC(=O)N1CC[C@H](c2cc(=O)[nH][n-]2)C1 898207395 582551130 /nfs/dbraw/zinc/55/11/30/582551130.db2.gz JPBGNNLMLROPGE-ZETCQYMHSA-N -1 3 195.222 0.451 10 0 ACAEHM CC(F)(F)C(=O)[N-][C@@]12COC[C@@H]1C2 899245486 582558864 /nfs/dbraw/zinc/55/88/64/582558864.db2.gz BVSGJWKDWXIQGR-XNCJUZBTSA-N -1 3 191.177 0.547 10 0 ACAEHM CONC(=O)c1c(C)n[n-]c1Cl 900101315 582569141 /nfs/dbraw/zinc/56/91/41/582569141.db2.gz AVTQFLHYIGMCGB-UHFFFAOYSA-N -1 3 189.602 0.663 10 0 ACAEHM CONC(=O)c1c(Cl)n[n-]c1C 900101315 582569143 /nfs/dbraw/zinc/56/91/43/582569143.db2.gz AVTQFLHYIGMCGB-UHFFFAOYSA-N -1 3 189.602 0.663 10 0 ACAEHM COCCO[N-]C(=O)CCF 900954416 582577873 /nfs/dbraw/zinc/57/78/73/582577873.db2.gz HDZUPURRKJMOJM-UHFFFAOYSA-N -1 3 165.164 0.040 10 0 ACAEHM O=C(CCF)[N-]OCc1cccnc1 901163222 582579955 /nfs/dbraw/zinc/57/99/55/582579955.db2.gz RXTGDNNAGWUZHJ-UHFFFAOYSA-N -1 3 198.197 0.989 10 0 ACAEHM O=C(CCF)[N-]OCC(F)(F)F 901111976 582579976 /nfs/dbraw/zinc/57/99/76/582579976.db2.gz SBXXYJGAERSOIM-UHFFFAOYSA-N -1 3 189.108 0.956 10 0 ACAEHM COc1nc(NC(=O)CCF)n[n-]1 901286814 582584329 /nfs/dbraw/zinc/58/43/29/582584329.db2.gz KRLKUTCFZWPDEX-UHFFFAOYSA-N -1 3 188.162 0.111 10 0 ACAEHM COc1nnc(NC(=O)CCF)[n-]1 901286814 582584330 /nfs/dbraw/zinc/58/43/30/582584330.db2.gz KRLKUTCFZWPDEX-UHFFFAOYSA-N -1 3 188.162 0.111 10 0 ACAEHM COc1n[n-]c(NC(=O)CCF)n1 901286814 582584333 /nfs/dbraw/zinc/58/43/33/582584333.db2.gz KRLKUTCFZWPDEX-UHFFFAOYSA-N -1 3 188.162 0.111 10 0 ACAEHM C[C@H](C(=O)[O-])N(C)CC1(F)CC1 901979948 582592807 /nfs/dbraw/zinc/59/28/07/582592807.db2.gz GFUCPLXVYITPEJ-ZCFIWIBFSA-N -1 3 175.203 0.893 10 0 ACAEHM C[C@@H](C(=O)[O-])N(C)CC1(F)CC1 901979947 582592865 /nfs/dbraw/zinc/59/28/65/582592865.db2.gz GFUCPLXVYITPEJ-LURJTMIESA-N -1 3 175.203 0.893 10 0 ACAEHM CC[C@@H]1C[C@H]1C(=O)[N-]c1nnnn1C 904191974 582633144 /nfs/dbraw/zinc/63/31/44/582633144.db2.gz VHHTVYIFHAXGPV-PHDIDXHHSA-N -1 3 195.226 0.195 10 0 ACAEHM O=C(CCF)[N-]OCC(F)F 907380622 582659873 /nfs/dbraw/zinc/65/98/73/582659873.db2.gz BWXIJNGCXDRYKQ-UHFFFAOYSA-N -1 3 171.118 0.659 10 0 ACAEHM O=C(CCF)[N-]OC1CCOCC1 907476860 582660413 /nfs/dbraw/zinc/66/04/13/582660413.db2.gz IQEOUQTXUQIUNB-UHFFFAOYSA-N -1 3 191.202 0.573 10 0 ACAEHM CCOCCO[N-]C(=O)CCF 907477700 582660430 /nfs/dbraw/zinc/66/04/30/582660430.db2.gz QXLOIIJFARUFQU-UHFFFAOYSA-N -1 3 179.191 0.430 10 0 ACAEHM O=C([N-]OCCO)C1(C2CC2)CCC1 907482218 582660810 /nfs/dbraw/zinc/66/08/10/582660810.db2.gz BEFAUWRWTLKULR-UHFFFAOYSA-N -1 3 199.250 0.607 10 0 ACAEHM O=C(CCF)[N-]OC[C@@H]1CCOC1 907666989 582661489 /nfs/dbraw/zinc/66/14/89/582661489.db2.gz SNPFSZQZXNVRII-SSDOTTSWSA-N -1 3 191.202 0.430 10 0 ACAEHM O=C(CCF)[N-]OC[C@H]1CCOC1 907666993 582662152 /nfs/dbraw/zinc/66/21/52/582662152.db2.gz SNPFSZQZXNVRII-ZETCQYMHSA-N -1 3 191.202 0.430 10 0 ACAEHM COC(=O)[C@H](C)c1cnn[n-]1 205515664 582692790 /nfs/dbraw/zinc/69/27/90/582692790.db2.gz FGOCKRWVJJKJBC-SCSAIBSYSA-N -1 3 155.157 0.081 10 0 ACAEHM COC(=O)[C@H](C)c1c[n-]nn1 205515664 582692791 /nfs/dbraw/zinc/69/27/91/582692791.db2.gz FGOCKRWVJJKJBC-SCSAIBSYSA-N -1 3 155.157 0.081 10 0 ACAEHM COC(=O)[C@H](C)c1cn[n-]n1 205515664 582692793 /nfs/dbraw/zinc/69/27/93/582692793.db2.gz FGOCKRWVJJKJBC-SCSAIBSYSA-N -1 3 155.157 0.081 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1ccon1 260944447 582696137 /nfs/dbraw/zinc/69/61/37/582696137.db2.gz JGRGVKFOVJHUPE-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1ccon1 260944447 582696140 /nfs/dbraw/zinc/69/61/40/582696140.db2.gz JGRGVKFOVJHUPE-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1nn[n-]c1C1CCC1 260927329 582696236 /nfs/dbraw/zinc/69/62/36/582696236.db2.gz WNUGUPZQMVROMB-UHFFFAOYSA-N -1 3 181.195 0.859 10 0 ACAEHM COC(=O)c1[n-]nnc1C1CCC1 260927329 582696238 /nfs/dbraw/zinc/69/62/38/582696238.db2.gz WNUGUPZQMVROMB-UHFFFAOYSA-N -1 3 181.195 0.859 10 0 ACAEHM COC(=O)c1n[n-]nc1C1CCC1 260927329 582696239 /nfs/dbraw/zinc/69/62/39/582696239.db2.gz WNUGUPZQMVROMB-UHFFFAOYSA-N -1 3 181.195 0.859 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1cc[nH]c1 260996757 582696252 /nfs/dbraw/zinc/69/62/52/582696252.db2.gz UPDZRZYOFDINDG-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1cc[nH]c1 260996757 582696255 /nfs/dbraw/zinc/69/62/55/582696255.db2.gz UPDZRZYOFDINDG-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM COC(=O)c1n[n-]nc1-c1cc[nH]c1 260996757 582696258 /nfs/dbraw/zinc/69/62/58/582696258.db2.gz UPDZRZYOFDINDG-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1cocn1 260928258 582696346 /nfs/dbraw/zinc/69/63/46/582696346.db2.gz GVWNBXJVDOYQHG-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1cocn1 260928258 582696347 /nfs/dbraw/zinc/69/63/47/582696347.db2.gz GVWNBXJVDOYQHG-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1cnoc1 260976700 582696458 /nfs/dbraw/zinc/69/64/58/582696458.db2.gz PBTPZNMLGAFRFU-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1cnoc1 260976700 582696460 /nfs/dbraw/zinc/69/64/60/582696460.db2.gz PBTPZNMLGAFRFU-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1n[n-]nc1-c1cnoc1 260976700 582696463 /nfs/dbraw/zinc/69/64/63/582696463.db2.gz PBTPZNMLGAFRFU-UHFFFAOYSA-N -1 3 194.150 0.246 10 0 ACAEHM COC(=O)c1nn[n-]c1C(C)(C)C 261008115 582696472 /nfs/dbraw/zinc/69/64/72/582696472.db2.gz VKUSGBDEYGMPOI-UHFFFAOYSA-N -1 3 183.211 0.889 10 0 ACAEHM COC(=O)c1[n-]nnc1C(C)(C)C 261008115 582696475 /nfs/dbraw/zinc/69/64/75/582696475.db2.gz VKUSGBDEYGMPOI-UHFFFAOYSA-N -1 3 183.211 0.889 10 0 ACAEHM COC(=O)c1n[n-]nc1C(C)(C)C 261008115 582696477 /nfs/dbraw/zinc/69/64/77/582696477.db2.gz VKUSGBDEYGMPOI-UHFFFAOYSA-N -1 3 183.211 0.889 10 0 ACAEHM COC(=O)c1nn[n-]c1-c1ccc[nH]1 260925499 582696518 /nfs/dbraw/zinc/69/65/18/582696518.db2.gz GPIAYPLTELKWNP-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM COC(=O)c1[n-]nnc1-c1ccc[nH]1 260925499 582696520 /nfs/dbraw/zinc/69/65/20/582696520.db2.gz GPIAYPLTELKWNP-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM COC(=O)c1n[n-]nc1-c1ccc[nH]1 260925499 582696523 /nfs/dbraw/zinc/69/65/23/582696523.db2.gz GPIAYPLTELKWNP-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM O=C(C=C([O-])[C@H]1CCOC1)C(F)F 229651200 582706146 /nfs/dbraw/zinc/70/61/46/582706146.db2.gz PVCFZWDOCWZOJF-YFKPBYRVSA-N -1 3 192.161 0.816 10 0 ACAEHM O=C(C=C([O-])[C@@H]1CCOC1)C(F)F 229651190 582706677 /nfs/dbraw/zinc/70/66/77/582706677.db2.gz PVCFZWDOCWZOJF-RXMQYKEDSA-N -1 3 192.161 0.816 10 0 ACAEHM CCN1CCC(O)(CC(=O)[O-])CC1 52248955 582713853 /nfs/dbraw/zinc/71/38/53/582713853.db2.gz UGCMHARCAAPIKY-UHFFFAOYSA-N -1 3 187.239 0.308 10 0 ACAEHM CN(C[C@@H]1CC[C@H](C(=O)[O-])O1)C1CC1 51395244 582713951 /nfs/dbraw/zinc/71/39/51/582713951.db2.gz KJUGLGLXUGTTMY-DTWKUNHWSA-N -1 3 199.250 0.713 10 0 ACAEHM COCC(C)(C)CC(=O)[N-]OC 839501260 582730469 /nfs/dbraw/zinc/73/04/69/582730469.db2.gz RKCLMSMWZSLEKM-UHFFFAOYSA-N -1 3 175.228 0.727 10 0 ACAEHM CNC(=O)c1cc2n[n-]nc2cc1F 753981087 582778453 /nfs/dbraw/zinc/77/84/53/582778453.db2.gz HMDQCIPFSXWDLA-UHFFFAOYSA-N -1 3 194.169 0.457 10 0 ACAEHM CO[N-]C(=O)[C@@H]1CCCc2[nH]ncc21 758151929 582798970 /nfs/dbraw/zinc/79/89/70/582798970.db2.gz LYYNBVGMNUUZMZ-ZCFIWIBFSA-N -1 3 195.222 0.507 10 0 ACAEHM CO[N-]C(=O)[C@H]1CCCc2[nH]ncc21 758151928 582799229 /nfs/dbraw/zinc/79/92/29/582799229.db2.gz LYYNBVGMNUUZMZ-LURJTMIESA-N -1 3 195.222 0.507 10 0 ACAEHM CCO[N-]C(=O)c1c[nH]c(=O)cc1C 759117670 582801155 /nfs/dbraw/zinc/80/11/55/582801155.db2.gz PGSHSBFKFPFDTD-UHFFFAOYSA-N -1 3 196.206 0.777 10 0 ACAEHM COc1ccc(CO[N-]C(C)=O)cn1 760438658 582807214 /nfs/dbraw/zinc/80/72/14/582807214.db2.gz WGVNSSFRTLNVJO-UHFFFAOYSA-N -1 3 196.206 0.658 10 0 ACAEHM C=C/C(C)=C\CC(=O)[N-]OCC(N)=O 764650220 582824147 /nfs/dbraw/zinc/82/41/47/582824147.db2.gz PLFAQKSSCXMJDI-DAXSKMNVSA-N -1 3 198.222 0.042 10 0 ACAEHM C=C/C(C)=C/CC(=O)[N-]OCC(N)=O 764650221 582824151 /nfs/dbraw/zinc/82/41/51/582824151.db2.gz PLFAQKSSCXMJDI-QPJJXVBHSA-N -1 3 198.222 0.042 10 0 ACAEHM CCO[N-]C(=O)CCc1ccnn1C 771894408 582847449 /nfs/dbraw/zinc/84/74/49/582847449.db2.gz XJOIYFYGWXUGMF-UHFFFAOYSA-N -1 3 197.238 0.420 10 0 ACAEHM CCO[N-]C(=O)Nc1ccnnc1C 776494300 582865745 /nfs/dbraw/zinc/86/57/45/582865745.db2.gz ZRWICRKHMGPQPT-UHFFFAOYSA-N -1 3 196.210 0.858 10 0 ACAEHM O=C([N-]OCCO)[C@@H]1[C@H]2CCCC[C@H]21 776585404 582865977 /nfs/dbraw/zinc/86/59/77/582865977.db2.gz RLRAHWOPDMWGNU-BRPSZJMVSA-N -1 3 199.250 0.463 10 0 ACAEHM CC=C(C)C(=O)Nc1nnc(OC)[n-]1 778955095 582871958 /nfs/dbraw/zinc/87/19/58/582871958.db2.gz HCYHKZDBKZLKEO-PLNGDYQASA-N -1 3 196.210 0.718 10 0 ACAEHM CC=C(C)C(=O)Nc1n[n-]c(OC)n1 778955095 582871961 /nfs/dbraw/zinc/87/19/61/582871961.db2.gz HCYHKZDBKZLKEO-PLNGDYQASA-N -1 3 196.210 0.718 10 0 ACAEHM C/C=C(/C)C(=O)Nc1nc(OC)n[n-]1 778955095 582871963 /nfs/dbraw/zinc/87/19/63/582871963.db2.gz HCYHKZDBKZLKEO-PLNGDYQASA-N -1 3 196.210 0.718 10 0 ACAEHM CC=C(C)C(=O)Nc1nnc(OC)[n-]1 778955096 582872278 /nfs/dbraw/zinc/87/22/78/582872278.db2.gz HCYHKZDBKZLKEO-SNAWJCMRSA-N -1 3 196.210 0.718 10 0 ACAEHM CC=C(C)C(=O)Nc1n[n-]c(OC)n1 778955096 582872279 /nfs/dbraw/zinc/87/22/79/582872279.db2.gz HCYHKZDBKZLKEO-SNAWJCMRSA-N -1 3 196.210 0.718 10 0 ACAEHM C/C=C(\C)C(=O)Nc1nc(OC)n[n-]1 778955096 582872281 /nfs/dbraw/zinc/87/22/81/582872281.db2.gz HCYHKZDBKZLKEO-SNAWJCMRSA-N -1 3 196.210 0.718 10 0 ACAEHM CCNC(=O)/C=C\c1cncc([O-])c1 779640312 582874174 /nfs/dbraw/zinc/87/41/74/582874174.db2.gz BNPSLLPNIYLGOT-ARJAWSKDSA-N -1 3 192.218 0.937 10 0 ACAEHM CONC(=O)/C=C/c1cncc([O-])c1 779653061 582874498 /nfs/dbraw/zinc/87/44/98/582874498.db2.gz QAFDAJBIUDKPBH-NSCUHMNNSA-N -1 3 194.190 0.478 10 0 ACAEHM CN(C)C(=O)/C=C\c1cncc([O-])c1 779653646 582874555 /nfs/dbraw/zinc/87/45/55/582874555.db2.gz RVAZKNWLJLSFAF-ARJAWSKDSA-N -1 3 192.218 0.889 10 0 ACAEHM CCNC(=O)/C=C/c1cncc([O-])c1 779640313 582874703 /nfs/dbraw/zinc/87/47/03/582874703.db2.gz BNPSLLPNIYLGOT-ONEGZZNKSA-N -1 3 192.218 0.937 10 0 ACAEHM CONC(=O)/C=C\c1cncc([O-])c1 779653059 582874708 /nfs/dbraw/zinc/87/47/08/582874708.db2.gz QAFDAJBIUDKPBH-IHWYPQMZSA-N -1 3 194.190 0.478 10 0 ACAEHM CN(C)C(=O)/C=C/c1cncc([O-])c1 779653647 582874731 /nfs/dbraw/zinc/87/47/31/582874731.db2.gz RVAZKNWLJLSFAF-ONEGZZNKSA-N -1 3 192.218 0.889 10 0 ACAEHM O=C(NOCCO)c1cccc([O-])c1 787293070 582899673 /nfs/dbraw/zinc/89/96/73/582899673.db2.gz LMLPRHUFWSRYOJ-UHFFFAOYSA-N -1 3 197.190 0.046 10 0 ACAEHM CC[C@H](NC)c1nccc(=O)[n-]1 757122093 582942061 /nfs/dbraw/zinc/94/20/61/582942061.db2.gz OPZRASSDUGDRRH-LURJTMIESA-N -1 3 167.212 0.853 10 0 ACAEHM C[C@H](O)Cc1nccc(=O)[n-]1 757120808 582941920 /nfs/dbraw/zinc/94/19/20/582941920.db2.gz BRRZLLTVFAHXJX-YFKPBYRVSA-N -1 3 154.169 0.106 10 0 ACAEHM C[C@@H](O)Cc1nccc(=O)[n-]1 757120807 582942357 /nfs/dbraw/zinc/94/23/57/582942357.db2.gz BRRZLLTVFAHXJX-RXMQYKEDSA-N -1 3 154.169 0.106 10 0 ACAEHM CC[C@@H](NC)c1nccc(=O)[n-]1 757122099 582942950 /nfs/dbraw/zinc/94/29/50/582942950.db2.gz OPZRASSDUGDRRH-ZCFIWIBFSA-N -1 3 167.212 0.853 10 0 ACAEHM CCn1cnc([C@H](N)CC(=O)[O-])c1 757154240 582944966 /nfs/dbraw/zinc/94/49/66/582944966.db2.gz VFGZGQTXXBYOIP-ZCFIWIBFSA-N -1 3 183.211 0.378 10 0 ACAEHM C[C@@](N)(CC(=O)[O-])c1ccns1 757154755 582946180 /nfs/dbraw/zinc/94/61/80/582946180.db2.gz KKSMIFIBDHCSOE-SSDOTTSWSA-N -1 3 186.236 0.792 10 0 ACAEHM CCn1cnc([C@@H](N)CC(=O)[O-])c1 757154885 582945875 /nfs/dbraw/zinc/94/58/75/582945875.db2.gz VFGZGQTXXBYOIP-LURJTMIESA-N -1 3 183.211 0.378 10 0 ACAEHM C[C@](N)(CC(=O)[O-])c1ccns1 757154756 582946230 /nfs/dbraw/zinc/94/62/30/582946230.db2.gz KKSMIFIBDHCSOE-ZETCQYMHSA-N -1 3 186.236 0.792 10 0 ACAEHM N[C@H]1COc2ncc(C(=O)[O-])cc21 757171810 582948389 /nfs/dbraw/zinc/94/83/89/582948389.db2.gz IWKKMTPFERDALM-LURJTMIESA-N -1 3 180.163 0.172 10 0 ACAEHM N[C@@H]1COc2ncc(C(=O)[O-])cc21 757171816 582948751 /nfs/dbraw/zinc/94/87/51/582948751.db2.gz IWKKMTPFERDALM-ZCFIWIBFSA-N -1 3 180.163 0.172 10 0 ACAEHM CCCNCc1cc(C(=O)[O-])nn1C 757179366 582949781 /nfs/dbraw/zinc/94/97/81/582949781.db2.gz CISNRPOZFXIBSU-UHFFFAOYSA-N -1 3 197.238 0.618 10 0 ACAEHM C[C@@]1(C(=O)[N-]OCCO)C[C@@H]2C[C@@H]2C1 816175410 582984150 /nfs/dbraw/zinc/98/41/50/582984150.db2.gz VJTRHZNNTJWSFS-MBTKJCJQSA-N -1 3 199.250 0.463 10 0 ACAEHM CO[N-]C(=O)Cc1ccnc(OC)c1 816846238 582989684 /nfs/dbraw/zinc/98/96/84/582989684.db2.gz UFRVXOLVGZSFHV-UHFFFAOYSA-N -1 3 196.206 0.310 10 0 ACAEHM COCCC(=O)[N-]OCC1CC1 817324491 582993901 /nfs/dbraw/zinc/99/39/01/582993901.db2.gz FJWIOEULUXDRLO-UHFFFAOYSA-N -1 3 173.212 0.481 10 0 ACAEHM CN(C)CC(=O)[N-]OCC1CC1 817324473 582993955 /nfs/dbraw/zinc/99/39/55/582993955.db2.gz DZUZUDVSZKDWPI-UHFFFAOYSA-N -1 3 172.228 0.006 10 0 ACAEHM CCOCCO[N-]C(=O)[C@@H]1CC12CC2 817592114 582996881 /nfs/dbraw/zinc/99/68/81/582996881.db2.gz RLVQBMCUKRVIDC-QMMMGPOBSA-N -1 3 199.250 0.871 10 0 ACAEHM CO[C@@H](CO[N-]C(C)=O)C1CC1 818076289 583002955 /nfs/dbraw/zinc/00/29/55/583002955.db2.gz DQYWPAAPMJSAEJ-QMMMGPOBSA-N -1 3 173.212 0.479 10 0 ACAEHM CO[C@H](CO[N-]C(C)=O)C1CC1 818076288 583003015 /nfs/dbraw/zinc/00/30/15/583003015.db2.gz DQYWPAAPMJSAEJ-MRVPVSSYSA-N -1 3 173.212 0.479 10 0 ACAEHM CCOC([O-])=NOC[C@H](C)OC 818106831 583003554 /nfs/dbraw/zinc/00/35/54/583003554.db2.gz HHPSEECMXACSAN-LURJTMIESA-N -1 3 177.200 0.699 10 0 ACAEHM CCOC(=O)[N-]OC[C@H](C)OC 818106831 583003555 /nfs/dbraw/zinc/00/35/55/583003555.db2.gz HHPSEECMXACSAN-LURJTMIESA-N -1 3 177.200 0.699 10 0 ACAEHM CCOC([O-])=NOC[C@@H](C)OC 818106832 583003730 /nfs/dbraw/zinc/00/37/30/583003730.db2.gz HHPSEECMXACSAN-ZCFIWIBFSA-N -1 3 177.200 0.699 10 0 ACAEHM CCOC(=O)[N-]OC[C@@H](C)OC 818106832 583003734 /nfs/dbraw/zinc/00/37/34/583003734.db2.gz HHPSEECMXACSAN-ZCFIWIBFSA-N -1 3 177.200 0.699 10 0 ACAEHM CCOC([O-])=NOCCC1(O)CC1 818106682 583004415 /nfs/dbraw/zinc/00/44/15/583004415.db2.gz DPKSNQJNAJVMGS-UHFFFAOYSA-N -1 3 189.211 0.579 10 0 ACAEHM CCOC(=O)[N-]OCCC1(O)CC1 818106682 583004418 /nfs/dbraw/zinc/00/44/18/583004418.db2.gz DPKSNQJNAJVMGS-UHFFFAOYSA-N -1 3 189.211 0.579 10 0 ACAEHM CO[N-]C(=O)C[C@H](C)[C@H]1CCCO1 820844986 583024888 /nfs/dbraw/zinc/02/48/88/583024888.db2.gz QFYITQBWACNLTP-JGVFFNPUSA-N -1 3 187.239 0.869 10 0 ACAEHM CO[N-]C(=O)C[C@@H](C)[C@@H]1CCCO1 820844987 583024897 /nfs/dbraw/zinc/02/48/97/583024897.db2.gz QFYITQBWACNLTP-SFYZADRCSA-N -1 3 187.239 0.869 10 0 ACAEHM CO[N-]C(=O)C[C@@H](C)[C@H]1CCCO1 820844985 583025352 /nfs/dbraw/zinc/02/53/52/583025352.db2.gz QFYITQBWACNLTP-HTQZYQBOSA-N -1 3 187.239 0.869 10 0 ACAEHM CO[N-]C(=O)C[C@H](C)[C@@H]1CCCO1 820844988 583025413 /nfs/dbraw/zinc/02/54/13/583025413.db2.gz QFYITQBWACNLTP-YUMQZZPRSA-N -1 3 187.239 0.869 10 0 ACAEHM CC(C)CN(C)[C@@H](C)c1nn[n-]n1 685969839 1442400601 /nfs/dbraw/zinc/40/06/01/1442400601.db2.gz ULRIDXZNKIDGMG-ZETCQYMHSA-N -1 3 183.259 0.849 10 0 ACAEHM CC(C)CN(C)[C@@H](C)c1nnn[n-]1 685969839 1442400602 /nfs/dbraw/zinc/40/06/02/1442400602.db2.gz ULRIDXZNKIDGMG-ZETCQYMHSA-N -1 3 183.259 0.849 10 0 ACAEHM CCON=C([O-])Nc1nn(C)cc1C 826048331 583050521 /nfs/dbraw/zinc/05/05/21/583050521.db2.gz HLFBZMGROJTQND-UHFFFAOYSA-N -1 3 198.226 0.802 10 0 ACAEHM CCO[N-]C(=O)Nc1nn(C)cc1C 826048331 583050523 /nfs/dbraw/zinc/05/05/23/583050523.db2.gz HLFBZMGROJTQND-UHFFFAOYSA-N -1 3 198.226 0.802 10 0 ACAEHM C=C/C(C)=C\CC(=O)[N-]OCCO 829759062 583063498 /nfs/dbraw/zinc/06/34/98/583063498.db2.gz SULRKXPSPTUTGQ-YWEYNIOJSA-N -1 3 185.223 0.549 10 0 ACAEHM CC(C)CCCC(=O)[N-]OCCO 829763504 583063647 /nfs/dbraw/zinc/06/36/47/583063647.db2.gz MOGVLFSYHQDDCM-UHFFFAOYSA-N -1 3 189.255 0.853 10 0 ACAEHM C=C/C(C)=C/CC(=O)[N-]OCCO 829759061 583064062 /nfs/dbraw/zinc/06/40/62/583064062.db2.gz SULRKXPSPTUTGQ-XBXARRHUSA-N -1 3 185.223 0.549 10 0 ACAEHM CC(C)(O)CO[N-]C(=O)[C@H]1CC12CC2 834628715 583087032 /nfs/dbraw/zinc/08/70/32/583087032.db2.gz XWKKRKPPLPQOSZ-SSDOTTSWSA-N -1 3 199.250 0.605 10 0 ACAEHM CC(C)(O)CO[N-]C(=O)[C@@H]1CC12CC2 834628716 583087068 /nfs/dbraw/zinc/08/70/68/583087068.db2.gz XWKKRKPPLPQOSZ-ZETCQYMHSA-N -1 3 199.250 0.605 10 0 ACAEHM CC[C@H](O)CC(=O)[N-]OC(C)C 836797795 583102091 /nfs/dbraw/zinc/10/20/91/583102091.db2.gz BAKPBDHCXABIDB-ZETCQYMHSA-N -1 3 175.228 0.604 10 0 ACAEHM CC[C@@H](O)CC(=O)[N-]OC(C)C 836797794 583102607 /nfs/dbraw/zinc/10/26/07/583102607.db2.gz BAKPBDHCXABIDB-SSDOTTSWSA-N -1 3 175.228 0.604 10 0 ACAEHM CC(C)O[N-]C(=O)C1=COCC1 836798049 583103007 /nfs/dbraw/zinc/10/30/07/583103007.db2.gz GWJXOTFVDDFOIV-UHFFFAOYSA-N -1 3 171.196 0.747 10 0 ACAEHM CC(C)O[N-]C(=O)[C@H](C)N(C)C 836798177 583103191 /nfs/dbraw/zinc/10/31/91/583103191.db2.gz IDUTUDIVBBQPEX-ZETCQYMHSA-N -1 3 174.244 0.393 10 0 ACAEHM CC(=O)[N-]OCCC[C@@H]1CCOC1 842647707 583127505 /nfs/dbraw/zinc/12/75/05/583127505.db2.gz CCTIPPJOAYQMEG-SECBINFHSA-N -1 3 187.239 0.871 10 0 ACAEHM CC(=O)[N-]OCCC[C@H]1CCOC1 842647708 583127806 /nfs/dbraw/zinc/12/78/06/583127806.db2.gz CCTIPPJOAYQMEG-VIFPVBQESA-N -1 3 187.239 0.871 10 0 ACAEHM Cn1cnnc1[N-]C(=O)C1(F)CC1 843577770 583134457 /nfs/dbraw/zinc/13/44/57/583134457.db2.gz REULBPHRVAMWGX-UHFFFAOYSA-N -1 3 184.174 0.256 10 0 ACAEHM CCCO[N-]C(=O)C[C@H](O)CC 844090197 583138909 /nfs/dbraw/zinc/13/89/09/583138909.db2.gz HRZMLXXEYAISIW-SSDOTTSWSA-N -1 3 175.228 0.605 10 0 ACAEHM CCCO[N-]C(=O)C[C@@H](O)CC 844090198 583139224 /nfs/dbraw/zinc/13/92/24/583139224.db2.gz HRZMLXXEYAISIW-ZETCQYMHSA-N -1 3 175.228 0.605 10 0 ACAEHM CCCO[N-]C(=O)Cc1cncnc1 844087506 583139372 /nfs/dbraw/zinc/13/93/72/583139372.db2.gz VBLGKDOJHGYGCM-UHFFFAOYSA-N -1 3 195.222 0.477 10 0 ACAEHM CCO[N-]C(=O)CNCC1(F)CC1 846087405 583153002 /nfs/dbraw/zinc/15/30/02/583153002.db2.gz STSVJRIHMBLJAG-UHFFFAOYSA-N -1 3 190.218 0.146 10 0 ACAEHM CCO[N-]C(=O)CNCc1ccoc1 846087537 583153074 /nfs/dbraw/zinc/15/30/74/583153074.db2.gz FEBYRKFNQJBLAZ-UHFFFAOYSA-N -1 3 198.222 0.437 10 0 ACAEHM CC(=O)[N-]OCc1coc(C)n1 848508292 583168388 /nfs/dbraw/zinc/16/83/88/583168388.db2.gz KELQJSWGEWJANU-UHFFFAOYSA-N -1 3 170.168 0.551 10 0 ACAEHM CC(=O)[N-]OCCO[C@@H]1CC1(F)F 853660502 583226975 /nfs/dbraw/zinc/22/69/75/583226975.db2.gz AOVWEBYYPOPUJN-ZCFIWIBFSA-N -1 3 195.165 0.478 10 0 ACAEHM CC(=O)[N-]OCCO[C@H]1CC1(F)F 853660501 583227300 /nfs/dbraw/zinc/22/73/00/583227300.db2.gz AOVWEBYYPOPUJN-LURJTMIESA-N -1 3 195.165 0.478 10 0 ACAEHM CC(=O)[N-]OCc1cncs1 853661657 583227902 /nfs/dbraw/zinc/22/79/02/583227902.db2.gz QRSQZMNCBZCJDN-UHFFFAOYSA-N -1 3 172.209 0.711 10 0 ACAEHM CO[C@@H](CO[N-]C(C)=O)C1CCC1 853662177 583228045 /nfs/dbraw/zinc/22/80/45/583228045.db2.gz ZBZXQXMZVJWNKS-VIFPVBQESA-N -1 3 187.239 0.869 10 0 ACAEHM CO[C@H](CO[N-]C(C)=O)C1CCC1 853662176 583228301 /nfs/dbraw/zinc/22/83/01/583228301.db2.gz ZBZXQXMZVJWNKS-SECBINFHSA-N -1 3 187.239 0.869 10 0 ACAEHM CC(=O)[N-]O[C@@H]1COC(C)(C)C1 853661254 583228319 /nfs/dbraw/zinc/22/83/19/583228319.db2.gz LGHOEGLVCPVMRW-ZETCQYMHSA-N -1 3 173.212 0.622 10 0 ACAEHM CC(=O)[N-]O[C@H]1COC(C)(C)C1 853661252 583228408 /nfs/dbraw/zinc/22/84/08/583228408.db2.gz LGHOEGLVCPVMRW-SSDOTTSWSA-N -1 3 173.212 0.622 10 0 ACAEHM COC(=O)C1(CO[N-]C(C)=O)CC1 853661651 583228541 /nfs/dbraw/zinc/22/85/41/583228541.db2.gz QMSPIXUMKLHMFW-UHFFFAOYSA-N -1 3 187.195 0.007 10 0 ACAEHM O=C([N-]OC1CCC1)[C@@H]1[C@H]2COC[C@H]21 854753032 583239425 /nfs/dbraw/zinc/23/94/25/583239425.db2.gz QBGGMNMALNNBOR-BRPSZJMVSA-N -1 3 197.234 0.479 10 0 ACAEHM CC(C)(CO)O[N-]C(=O)[C@H]1CC12CC2 857284032 583262977 /nfs/dbraw/zinc/26/29/77/583262977.db2.gz UFVUQPNLQHVXMC-SSDOTTSWSA-N -1 3 199.250 0.605 10 0 ACAEHM CC(C)(CO)O[N-]C(=O)[C@@H]1CC12CC2 857284033 583263203 /nfs/dbraw/zinc/26/32/03/583263203.db2.gz UFVUQPNLQHVXMC-ZETCQYMHSA-N -1 3 199.250 0.605 10 0 ACAEHM CO[N-]C(=O)CCCc1ncc(C)o1 857436339 583264171 /nfs/dbraw/zinc/26/41/71/583264171.db2.gz XPLCQDYYKGPXQN-UHFFFAOYSA-N -1 3 198.222 0.983 10 0 ACAEHM CCO[N-]C(=O)C[C@@H](O)CC 857435610 583264214 /nfs/dbraw/zinc/26/42/14/583264214.db2.gz GPSKIBNRYMRVNB-LURJTMIESA-N -1 3 161.201 0.215 10 0 ACAEHM CCO[N-]C(=O)C[C@H](O)CC 857435611 583264412 /nfs/dbraw/zinc/26/44/12/583264412.db2.gz GPSKIBNRYMRVNB-ZCFIWIBFSA-N -1 3 161.201 0.215 10 0 ACAEHM CC[C@@H](O)CC(=O)[N-]OCC(F)F 857486248 583264578 /nfs/dbraw/zinc/26/45/78/583264578.db2.gz ZURSOUCPABNUNK-RXMQYKEDSA-N -1 3 197.181 0.460 10 0 ACAEHM CC[C@H](O)CC(=O)[N-]OCC(F)F 857486249 583264810 /nfs/dbraw/zinc/26/48/10/583264810.db2.gz ZURSOUCPABNUNK-YFKPBYRVSA-N -1 3 197.181 0.460 10 0 ACAEHM CC(C)O[N-]C(=O)Cc1cncnc1 857522385 583265975 /nfs/dbraw/zinc/26/59/75/583265975.db2.gz HIZDBHRFISBDML-UHFFFAOYSA-N -1 3 195.222 0.475 10 0 ACAEHM CCO[N-]C(=O)C12CC(C1)C2 858262297 583268106 /nfs/dbraw/zinc/26/81/06/583268106.db2.gz KGMHKSFEOKONBP-UHFFFAOYSA-N -1 3 155.197 0.854 10 0 ACAEHM CO[N-]C(=O)C12CC(C1)C2 858301161 583269637 /nfs/dbraw/zinc/26/96/37/583269637.db2.gz YSPCAODRBSFZIV-UHFFFAOYSA-N -1 3 141.170 0.464 10 0 ACAEHM CSCCO[N-]C(C)=O 116527932 583276298 /nfs/dbraw/zinc/27/62/98/583276298.db2.gz GIXHHZRTCQJYIB-UHFFFAOYSA-N -1 3 149.215 0.417 10 0 ACAEHM CC(=O)[N-]O[C@H]1CCCCO1 116681676 583279045 /nfs/dbraw/zinc/27/90/45/583279045.db2.gz BGAFKRNFTPBVMG-ZETCQYMHSA-N -1 3 159.185 0.581 10 0 ACAEHM CC(=O)[N-]O[C@@H]1CCCCO1 116681673 583279769 /nfs/dbraw/zinc/27/97/69/583279769.db2.gz BGAFKRNFTPBVMG-SSDOTTSWSA-N -1 3 159.185 0.581 10 0 ACAEHM C[C@@H]1C[C@@H]1COC(=O)c1cnn[n-]1 859692537 583280370 /nfs/dbraw/zinc/28/03/70/583280370.db2.gz FVLLZPASBMVGPM-PHDIDXHHSA-N -1 3 181.195 0.618 10 0 ACAEHM C[C@@H]1C[C@@H]1COC(=O)c1c[n-]nn1 859692537 583280373 /nfs/dbraw/zinc/28/03/73/583280373.db2.gz FVLLZPASBMVGPM-PHDIDXHHSA-N -1 3 181.195 0.618 10 0 ACAEHM C[C@H]1C[C@H]1COC(=O)c1cnn[n-]1 859692539 583280680 /nfs/dbraw/zinc/28/06/80/583280680.db2.gz FVLLZPASBMVGPM-WDSKDSINSA-N -1 3 181.195 0.618 10 0 ACAEHM C[C@H]1C[C@H]1COC(=O)c1c[n-]nn1 859692539 583280682 /nfs/dbraw/zinc/28/06/82/583280682.db2.gz FVLLZPASBMVGPM-WDSKDSINSA-N -1 3 181.195 0.618 10 0 ACAEHM C[C@@H]1C[C@H]1COC(=O)c1cnn[n-]1 859692538 583280772 /nfs/dbraw/zinc/28/07/72/583280772.db2.gz FVLLZPASBMVGPM-RITPCOANSA-N -1 3 181.195 0.618 10 0 ACAEHM C[C@@H]1C[C@H]1COC(=O)c1c[n-]nn1 859692538 583280776 /nfs/dbraw/zinc/28/07/76/583280776.db2.gz FVLLZPASBMVGPM-RITPCOANSA-N -1 3 181.195 0.618 10 0 ACAEHM C[C@H]1C[C@@H]1COC(=O)c1cnn[n-]1 859692536 583281016 /nfs/dbraw/zinc/28/10/16/583281016.db2.gz FVLLZPASBMVGPM-NTSWFWBYSA-N -1 3 181.195 0.618 10 0 ACAEHM C[C@H]1C[C@@H]1COC(=O)c1c[n-]nn1 859692536 583281019 /nfs/dbraw/zinc/28/10/19/583281019.db2.gz FVLLZPASBMVGPM-NTSWFWBYSA-N -1 3 181.195 0.618 10 0 ACAEHM COCCO[N-]C(=O)C12CC(C1)C2 859887772 583282007 /nfs/dbraw/zinc/28/20/07/583282007.db2.gz JTOPFIGVNZBJQG-UHFFFAOYSA-N -1 3 185.223 0.481 10 0 ACAEHM CN1CCC(N(C)C(=O)[O-])CC1 201141207 583282046 /nfs/dbraw/zinc/28/20/46/583282046.db2.gz VERSXSJJEKYVRG-UHFFFAOYSA-N -1 3 172.228 0.690 10 0 ACAEHM CCOCCO[N-]C(=O)C12CC(C1)C2 860936216 583290870 /nfs/dbraw/zinc/29/08/70/583290870.db2.gz XNPUNQHCVCEEED-UHFFFAOYSA-N -1 3 199.250 0.871 10 0 ACAEHM COCCCO[N-]C(=O)C12CC(C1)C2 861696400 583294811 /nfs/dbraw/zinc/29/48/11/583294811.db2.gz IBURGHUZUSJHFT-UHFFFAOYSA-N -1 3 199.250 0.871 10 0 ACAEHM CC(C)(CO)O[N-]C(=O)C12CC(C1)C2 861880969 583295550 /nfs/dbraw/zinc/29/55/50/583295550.db2.gz VWWGAWBBJCUJSZ-UHFFFAOYSA-N -1 3 199.250 0.605 10 0 ACAEHM [O-]C(=CC(F)(F)F)Nn1cccn1 862765986 583302251 /nfs/dbraw/zinc/30/22/51/583302251.db2.gz QBMHVTVXDUCPQZ-UHFFFAOYSA-N -1 3 193.128 0.906 10 0 ACAEHM COC(OC)C(=O)C=C([O-])C(F)F 203741167 583307244 /nfs/dbraw/zinc/30/72/44/583307244.db2.gz HQYKCXOWSIHRCP-UHFFFAOYSA-N -1 3 196.149 0.399 10 0 ACAEHM COC(OC)C([O-])=CC(=O)C(F)F 203741167 583307247 /nfs/dbraw/zinc/30/72/47/583307247.db2.gz HQYKCXOWSIHRCP-UHFFFAOYSA-N -1 3 196.149 0.399 10 0 ACAEHM CC(=O)[N-]OC[C@@H]1C[C@@H]1C 863455978 583309653 /nfs/dbraw/zinc/30/96/53/583309653.db2.gz DFCBWOMEOQOCAB-FSPLSTOPSA-N -1 3 143.186 0.710 10 0 ACAEHM CC(=O)[N-]OC[C@@H]1C[C@H]1C 863456037 583309668 /nfs/dbraw/zinc/30/96/68/583309668.db2.gz DFCBWOMEOQOCAB-VDTYLAMSSA-N -1 3 143.186 0.710 10 0 ACAEHM CC(=O)[N-]OC[C@H]1C[C@H]1C 863455979 583309795 /nfs/dbraw/zinc/30/97/95/583309795.db2.gz DFCBWOMEOQOCAB-IYSWYEEDSA-N -1 3 143.186 0.710 10 0 ACAEHM CCO[C@@H](CO[N-]C(C)=O)C1CC1 863456653 583309844 /nfs/dbraw/zinc/30/98/44/583309844.db2.gz ZDCRRHGSUXPWQX-VIFPVBQESA-N -1 3 187.239 0.869 10 0 ACAEHM COc1cncc(CO[N-]C(C)=O)n1 863455948 583309906 /nfs/dbraw/zinc/30/99/06/583309906.db2.gz CGGXUBISSHDZMO-UHFFFAOYSA-N -1 3 197.194 0.053 10 0 ACAEHM CCO[C@H](CO[N-]C(C)=O)C1CC1 863456652 583309968 /nfs/dbraw/zinc/30/99/68/583309968.db2.gz ZDCRRHGSUXPWQX-SECBINFHSA-N -1 3 187.239 0.869 10 0 ACAEHM CC(=O)[N-]OCc1ccnc(F)c1 863455885 583310021 /nfs/dbraw/zinc/31/00/21/583310021.db2.gz AFUBYLIGCUPGBU-UHFFFAOYSA-N -1 3 184.170 0.788 10 0 ACAEHM CC(=O)[N-]OC[C@H]1C[C@@H]1C 863455977 583310249 /nfs/dbraw/zinc/31/02/49/583310249.db2.gz DFCBWOMEOQOCAB-CAHLUQPWSA-N -1 3 143.186 0.710 10 0 ACAEHM CO[N-]C(=O)CC1CSC1 864747470 583321805 /nfs/dbraw/zinc/32/18/05/583321805.db2.gz CUKHEMVJIPWAKU-UHFFFAOYSA-N -1 3 161.226 0.417 10 0 ACAEHM CO[N-]C(=O)c1cc(C)cnc1F 864748327 583322251 /nfs/dbraw/zinc/32/22/51/583322251.db2.gz MWJULRPMESGVDX-UHFFFAOYSA-N -1 3 184.170 0.820 10 0 ACAEHM CCC=C(F)C(=O)Nc1nnn[n-]1 865934867 583329138 /nfs/dbraw/zinc/32/91/38/583329138.db2.gz XUSIRSYNYPIMCC-ARJAWSKDSA-N -1 3 185.162 0.402 10 0 ACAEHM CCC=C(F)C(=O)Nc1nn[n-]n1 865934867 583329139 /nfs/dbraw/zinc/32/91/39/583329139.db2.gz XUSIRSYNYPIMCC-ARJAWSKDSA-N -1 3 185.162 0.402 10 0 ACAEHM CC/C=C(\F)C(=O)Nc1nn[n-]n1 865934867 583329141 /nfs/dbraw/zinc/32/91/41/583329141.db2.gz XUSIRSYNYPIMCC-ARJAWSKDSA-N -1 3 185.162 0.402 10 0 ACAEHM O=C([N-]OCCO)[C@]12CCCC[C@H]1C2 867496012 583333215 /nfs/dbraw/zinc/33/32/15/583333215.db2.gz WSNZLYQJLVLXPL-WPRPVWTQSA-N -1 3 199.250 0.607 10 0 ACAEHM O=C([N-]OCCO)[C@@]12CCCC[C@@H]1C2 867496009 583333459 /nfs/dbraw/zinc/33/34/59/583333459.db2.gz WSNZLYQJLVLXPL-PSASIEDQSA-N -1 3 199.250 0.607 10 0 ACAEHM CCCO[N-]C(=O)C1CSC1 869084741 583339555 /nfs/dbraw/zinc/33/95/55/583339555.db2.gz GQEPTTFGYVKZAY-UHFFFAOYSA-N -1 3 175.253 0.807 10 0 ACAEHM CC1([N-]C(=O)C(C)(F)F)COC1 870665767 583348375 /nfs/dbraw/zinc/34/83/75/583348375.db2.gz HHMKOOPOXJDEQW-UHFFFAOYSA-N -1 3 179.166 0.547 10 0 ACAEHM CC(Cl)(Cl)C(=O)[N-]C1COC1 870869584 583349245 /nfs/dbraw/zinc/34/92/45/583349245.db2.gz ZZALIVGZZJVFIC-UHFFFAOYSA-N -1 3 198.049 0.695 10 0 ACAEHM CC(=O)[N-]OC[C@H]1CCO[C@@H]1C 871729133 583354240 /nfs/dbraw/zinc/35/42/40/583354240.db2.gz CGLKMQDLZGCZSJ-HTRCEHHLSA-N -1 3 173.212 0.479 10 0 ACAEHM CC(=O)[N-]OC[C@H]1CCO[C@H]1C 871729134 583353701 /nfs/dbraw/zinc/35/37/01/583353701.db2.gz CGLKMQDLZGCZSJ-POYBYMJQSA-N -1 3 173.212 0.479 10 0 ACAEHM CO[C@H]1C[C@@H](CO[N-]C(C)=O)C1 871729415 583353773 /nfs/dbraw/zinc/35/37/73/583353773.db2.gz NNLFKAULFZVJIP-OCAPTIKFSA-N -1 3 173.212 0.479 10 0 ACAEHM CC(=O)[N-]OC[C@@H]1CCO[C@H]1C 871729136 583353891 /nfs/dbraw/zinc/35/38/91/583353891.db2.gz CGLKMQDLZGCZSJ-XPUUQOCRSA-N -1 3 173.212 0.479 10 0 ACAEHM CC(=O)[N-]OCc1nocc1C 871729471 583353977 /nfs/dbraw/zinc/35/39/77/583353977.db2.gz PNAITWDYFLFXKN-UHFFFAOYSA-N -1 3 170.168 0.551 10 0 ACAEHM CC(=O)[N-]OC[C@@H]1CCO[C@@H]1C 871729135 583354418 /nfs/dbraw/zinc/35/44/18/583354418.db2.gz CGLKMQDLZGCZSJ-SVRRBLITSA-N -1 3 173.212 0.479 10 0 ACAEHM Cc1[n-]n(CC(F)F)c(=O)c1F 871958785 583357859 /nfs/dbraw/zinc/35/78/59/583357859.db2.gz GHFOBHRIPAYFFW-YFKPBYRVSA-N -1 3 180.129 0.808 10 0 ACAEHM COC[C@H](C)n1[n-]c(C)c(F)c1=O 871954339 583358004 /nfs/dbraw/zinc/35/80/04/583358004.db2.gz HUVUXOJGQAEZDO-FSPLSTOPSA-N -1 3 188.202 0.578 10 0 ACAEHM CC[C@H](O)Cn1[n-]c(C)c(F)c1=O 871960527 583358042 /nfs/dbraw/zinc/35/80/42/583358042.db2.gz AYRJXSVPPURFBB-NKWVEPMBSA-N -1 3 188.202 0.314 10 0 ACAEHM CC[C@@H](O)Cn1[n-]c(C)c(F)c1=O 871960529 583358128 /nfs/dbraw/zinc/35/81/28/583358128.db2.gz AYRJXSVPPURFBB-RQJHMYQMSA-N -1 3 188.202 0.314 10 0 ACAEHM Cc1[n-]n(CC(F)F)c(=O)c1F 871958782 583358169 /nfs/dbraw/zinc/35/81/69/583358169.db2.gz GHFOBHRIPAYFFW-RXMQYKEDSA-N -1 3 180.129 0.808 10 0 ACAEHM CC[C@H](O)Cn1[n-]c(C)c(F)c1=O 871960526 583358343 /nfs/dbraw/zinc/35/83/43/583358343.db2.gz AYRJXSVPPURFBB-BQBZGAKWSA-N -1 3 188.202 0.314 10 0 ACAEHM COC[C@@H](C)n1[n-]c(C)c(F)c1=O 871954340 583358365 /nfs/dbraw/zinc/35/83/65/583358365.db2.gz HUVUXOJGQAEZDO-IYSWYEEDSA-N -1 3 188.202 0.578 10 0 ACAEHM CC[C@@H](O)Cn1[n-]c(C)c(F)c1=O 871960528 583358506 /nfs/dbraw/zinc/35/85/06/583358506.db2.gz AYRJXSVPPURFBB-RNFRBKRXSA-N -1 3 188.202 0.314 10 0 ACAEHM COC[C@@H](C)n1[n-]c(C)c(F)c1=O 871954341 583358553 /nfs/dbraw/zinc/35/85/53/583358553.db2.gz HUVUXOJGQAEZDO-VDTYLAMSSA-N -1 3 188.202 0.578 10 0 ACAEHM COC[C@H](C)n1[n-]c(C)c(F)c1=O 871954338 583358591 /nfs/dbraw/zinc/35/85/91/583358591.db2.gz HUVUXOJGQAEZDO-CAHLUQPWSA-N -1 3 188.202 0.578 10 0 ACAEHM CCO[N-]C(=O)[C@@H]1C[C@H]1c1c[nH]cn1 873911597 583377088 /nfs/dbraw/zinc/37/70/88/583377088.db2.gz CJFJYKFPFRKQNB-RNFRBKRXSA-N -1 3 195.222 0.581 10 0 ACAEHM CCO[N-]C(=O)[C@@H](C)N(C)C 873911993 583377828 /nfs/dbraw/zinc/37/78/28/583377828.db2.gz GCCYCSLTPGYEQT-ZCFIWIBFSA-N -1 3 160.217 0.004 10 0 ACAEHM COc1nnc(NC(=O)C=C(C)C)[n-]1 126783784 583398715 /nfs/dbraw/zinc/39/87/15/583398715.db2.gz SHJAJWDFJXUQNO-UHFFFAOYSA-N -1 3 196.210 0.718 10 0 ACAEHM COc1nc(NC(=O)C=C(C)C)n[n-]1 126783784 583398718 /nfs/dbraw/zinc/39/87/18/583398718.db2.gz SHJAJWDFJXUQNO-UHFFFAOYSA-N -1 3 196.210 0.718 10 0 ACAEHM COc1n[n-]c(NC(=O)C=C(C)C)n1 126783784 583398719 /nfs/dbraw/zinc/39/87/19/583398719.db2.gz SHJAJWDFJXUQNO-UHFFFAOYSA-N -1 3 196.210 0.718 10 0 ACAEHM CC(C)=CCn1c([O-])coc1=O 882275888 583451157 /nfs/dbraw/zinc/45/11/57/583451157.db2.gz DTPMGIXXUXFWCS-UHFFFAOYSA-N -1 3 169.180 0.931 10 0 ACAEHM CO[C@@H](Cn1c([O-])coc1=O)C1CC1 882276062 583451210 /nfs/dbraw/zinc/45/12/10/583451210.db2.gz AXPJHZWSIHKGOG-ZETCQYMHSA-N -1 3 199.206 0.390 10 0 ACAEHM CCOCCn1c([O-])coc1=O 882271817 583451580 /nfs/dbraw/zinc/45/15/80/583451580.db2.gz GWXWBZAMLGHUGA-UHFFFAOYSA-N -1 3 173.168 0.002 10 0 ACAEHM CO[C@H](Cn1c([O-])coc1=O)C1CC1 882276061 583451668 /nfs/dbraw/zinc/45/16/68/583451668.db2.gz AXPJHZWSIHKGOG-SSDOTTSWSA-N -1 3 199.206 0.390 10 0 ACAEHM CSCn1c([O-])coc1=O 882275855 583451814 /nfs/dbraw/zinc/45/18/14/583451814.db2.gz CNEWKGXBNHXRAU-UHFFFAOYSA-N -1 3 161.182 0.286 10 0 ACAEHM O=c1[n-]oc2ncncc12 25924568 583457505 /nfs/dbraw/zinc/45/75/05/583457505.db2.gz JXIBRHDIELBODY-UHFFFAOYSA-N -1 3 137.098 0.323 10 0 ACAEHM Cc1cc(=O)[n-]c(CN2CCCC2)n1 26443801 583459555 /nfs/dbraw/zinc/45/95/55/583459555.db2.gz HZVAGYKNMQCRRT-UHFFFAOYSA-N -1 3 193.250 0.674 10 0 ACAEHM CCC(=O)[N-]OCCOC 132908192 583469981 /nfs/dbraw/zinc/46/99/81/583469981.db2.gz AMMPWRMXSGPOHQ-UHFFFAOYSA-N -1 3 147.174 0.091 10 0 ACAEHM CCOc1nnc(NC(=O)CC)[n-]1 133394021 583471949 /nfs/dbraw/zinc/47/19/49/583471949.db2.gz XFRSAXOKBPAANK-UHFFFAOYSA-N -1 3 184.199 0.552 10 0 ACAEHM CCOc1nc(NC(=O)CC)n[n-]1 133394021 583471952 /nfs/dbraw/zinc/47/19/52/583471952.db2.gz XFRSAXOKBPAANK-UHFFFAOYSA-N -1 3 184.199 0.552 10 0 ACAEHM CCOc1n[n-]c(NC(=O)CC)n1 133394021 583471956 /nfs/dbraw/zinc/47/19/56/583471956.db2.gz XFRSAXOKBPAANK-UHFFFAOYSA-N -1 3 184.199 0.552 10 0 ACAEHM CC[C@H](C)C(=O)C[C@H](N)C(=O)[O-] 133905338 583473490 /nfs/dbraw/zinc/47/34/90/583473490.db2.gz AQKHYVPJWSODBC-WDSKDSINSA-N -1 3 173.212 0.404 10 0 ACAEHM CC[C@@H](C)C(=O)C[C@H](N)C(=O)[O-] 133905140 583473850 /nfs/dbraw/zinc/47/38/50/583473850.db2.gz AQKHYVPJWSODBC-RITPCOANSA-N -1 3 173.212 0.404 10 0 ACAEHM CC[C@H](C)C(=O)C[C@@H](N)C(=O)[O-] 133905738 583473911 /nfs/dbraw/zinc/47/39/11/583473911.db2.gz AQKHYVPJWSODBC-NTSWFWBYSA-N -1 3 173.212 0.404 10 0 ACAEHM CC[C@@H](C)C(=O)C[C@@H](N)C(=O)[O-] 133905522 583473953 /nfs/dbraw/zinc/47/39/53/583473953.db2.gz AQKHYVPJWSODBC-PHDIDXHHSA-N -1 3 173.212 0.404 10 0 ACAEHM CC=CC(=O)Nc1nnc(OCC)[n-]1 135361679 583483675 /nfs/dbraw/zinc/48/36/75/583483675.db2.gz PUCKEVZRWBXOSB-HWKANZROSA-N -1 3 196.210 0.718 10 0 ACAEHM C/C=C/C(=O)Nc1n[n-]c(OCC)n1 135361679 583483677 /nfs/dbraw/zinc/48/36/77/583483677.db2.gz PUCKEVZRWBXOSB-HWKANZROSA-N -1 3 196.210 0.718 10 0 ACAEHM CC=CC(=O)Nc1nc(OCC)n[n-]1 135361679 583483679 /nfs/dbraw/zinc/48/36/79/583483679.db2.gz PUCKEVZRWBXOSB-HWKANZROSA-N -1 3 196.210 0.718 10 0 ACAEHM O=c1cc(Cl)n2nc[n-]c2n1 261493180 583509227 /nfs/dbraw/zinc/50/92/27/583509227.db2.gz ZJLDKKXBLBNNBJ-UHFFFAOYSA-N -1 3 170.559 0.483 10 0 ACAEHM C[C@@]1([C@@H](N)c2nn[n-]n2)CCCCO1 953071627 1443067964 /nfs/dbraw/zinc/06/79/64/1443067964.db2.gz DSNWHTRVUMMGGQ-XPUUQOCRSA-N -1 3 197.242 0.159 10 0 ACAEHM C[C@@]1([C@@H](N)c2nnn[n-]2)CCCCO1 953071627 1443067968 /nfs/dbraw/zinc/06/79/68/1443067968.db2.gz DSNWHTRVUMMGGQ-XPUUQOCRSA-N -1 3 197.242 0.159 10 0 ACAEHM C[C@H]1CCCN(Cc2nn[n-]n2)C1 95160604 1443141101 /nfs/dbraw/zinc/14/11/01/1443141101.db2.gz XAOFJRXAIQVTSP-ZETCQYMHSA-N -1 3 181.243 0.432 10 0 ACAEHM C[C@H]1CCCN(Cc2nnn[n-]2)C1 95160604 1443141104 /nfs/dbraw/zinc/14/11/04/1443141104.db2.gz XAOFJRXAIQVTSP-ZETCQYMHSA-N -1 3 181.243 0.432 10 0 ACAEHM CSC1CC(NCc2nnn[n-]2)C1 706890475 1443346555 /nfs/dbraw/zinc/34/65/55/1443346555.db2.gz ZJKDGBLHXSRUPF-UHFFFAOYSA-N -1 3 199.283 0.183 10 0 ACAEHM C[C@@H](NC1CC1)c1nnn[n-]1 84426737 1443496122 /nfs/dbraw/zinc/49/61/22/1443496122.db2.gz ZVVYWGSAQAZDQZ-SCSAIBSYSA-N -1 3 153.189 0.013 10 0 ACAEHM CCN(Cc1nn[n-]n1)CC(C)C 95291462 1443621157 /nfs/dbraw/zinc/62/11/57/1443621157.db2.gz BYUZSOZLQFELTN-UHFFFAOYSA-N -1 3 183.259 0.678 10 0 ACAEHM CCN(Cc1nnn[n-]1)CC(C)C 95291462 1443621159 /nfs/dbraw/zinc/62/11/59/1443621159.db2.gz BYUZSOZLQFELTN-UHFFFAOYSA-N -1 3 183.259 0.678 10 0 ACAEHM CCCCC(=O)Nc1nnc(OC)[n-]1 126778753 490038373 /nfs/dbraw/zinc/03/83/73/490038373.db2.gz ISYSJICOWYMTFL-UHFFFAOYSA-N -1 3 198.226 0.942 10 0 ACAEHM CCCCC(=O)Nc1n[n-]c(OC)n1 126778753 490038377 /nfs/dbraw/zinc/03/83/77/490038377.db2.gz ISYSJICOWYMTFL-UHFFFAOYSA-N -1 3 198.226 0.942 10 0 ACAEHM CCCCC(=O)Nc1nc(OC)n[n-]1 126778753 490038380 /nfs/dbraw/zinc/03/83/80/490038380.db2.gz ISYSJICOWYMTFL-UHFFFAOYSA-N -1 3 198.226 0.942 10 0 ACAEHM Cc1ccc([O-])c(CN(C)CCO)n1 127911207 490044393 /nfs/dbraw/zinc/04/43/93/490044393.db2.gz BTHKWLBAVMUJQE-UHFFFAOYSA-N -1 3 196.250 0.520 10 0 ACAEHM OCc1nnc([N-]CC2(F)CC2)o1 306246057 491047250 /nfs/dbraw/zinc/04/72/50/491047250.db2.gz ASRQDMQJSUAUIN-UHFFFAOYSA-N -1 3 187.174 0.476 10 0 ACAEHM [O-]c1cccnc1CNC1CSC1 306407405 491050241 /nfs/dbraw/zinc/05/02/41/491050241.db2.gz YYQCTSXGJSMQSO-UHFFFAOYSA-N -1 3 196.275 0.992 10 0 ACAEHM Oc1[n-]c(NCCF)nc2nncc1-2 306598047 491053885 /nfs/dbraw/zinc/05/38/85/491053885.db2.gz XDVVPXFWENSZOO-UHFFFAOYSA-N -1 3 197.173 0.440 10 0 ACAEHM CC(C)([N-]S(C)(=O)=O)C(F)F 307522518 491063422 /nfs/dbraw/zinc/06/34/22/491063422.db2.gz BYTYETZYAURTOH-UHFFFAOYSA-N -1 3 187.211 0.579 10 0 ACAEHM [O-]c1cccnc1CN[C@@H]1CCOC1 307688423 491067786 /nfs/dbraw/zinc/06/77/86/491067786.db2.gz LYMFARSXKOKNJO-MRVPVSSYSA-N -1 3 194.234 0.666 10 0 ACAEHM [O-]c1cccnc1CN[C@H]1CCOC1 307688427 491067809 /nfs/dbraw/zinc/06/78/09/491067809.db2.gz LYMFARSXKOKNJO-QMMMGPOBSA-N -1 3 194.234 0.666 10 0 ACAEHM CN(C)CCSc1n[nH]c(=O)[n-]1 308145602 491080701 /nfs/dbraw/zinc/08/07/01/491080701.db2.gz JWMWRYIBKNACON-UHFFFAOYSA-N -1 3 188.256 0.164 10 0 ACAEHM COC[C@H](C)NCc1ncccc1[O-] 308530549 491110479 /nfs/dbraw/zinc/11/04/79/491110479.db2.gz RPNQQSRPCASBLF-QMMMGPOBSA-N -1 3 196.250 0.912 10 0 ACAEHM COC[C@@H](C)NCc1ncccc1[O-] 308530548 491110526 /nfs/dbraw/zinc/11/05/26/491110526.db2.gz RPNQQSRPCASBLF-MRVPVSSYSA-N -1 3 196.250 0.912 10 0 ACAEHM CCCCN(Cc1nn[n-]n1)C1CC1 95288866 1446217973 /nfs/dbraw/zinc/21/79/73/1446217973.db2.gz KPAGUGYLXGOWKN-UHFFFAOYSA-N -1 3 195.270 0.964 10 0 ACAEHM C[C@H](N[C@H]1CCO[C@@H]1C)c1nn[n-]n1 134390110 1446237386 /nfs/dbraw/zinc/23/73/86/1446237386.db2.gz ZCVWRNKXSAKOCS-XVMARJQXSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@H](N[C@H]1CCO[C@@H]1C)c1nnn[n-]1 134390110 1446237391 /nfs/dbraw/zinc/23/73/91/1446237391.db2.gz ZCVWRNKXSAKOCS-XVMARJQXSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@@H](c1nn[n-]n1)N(C)CCC1CC1 685973952 1446369076 /nfs/dbraw/zinc/36/90/76/1446369076.db2.gz VECFGTSJFILKII-ZETCQYMHSA-N -1 3 195.270 0.993 10 0 ACAEHM C[C@@H](c1nnn[n-]1)N(C)CCC1CC1 685973952 1446369081 /nfs/dbraw/zinc/36/90/81/1446369081.db2.gz VECFGTSJFILKII-ZETCQYMHSA-N -1 3 195.270 0.993 10 0 ACAEHM C=CS(=O)(=O)[N-]c1cnn(C)c1 306650898 1188800294 /nfs/dbraw/zinc/80/02/94/1188800294.db2.gz RTXDPEORTZWPCH-UHFFFAOYSA-N -1 3 187.224 0.305 10 0 ACAEHM Cc1nnc(-c2cc(=O)[n-]cn2)o1 307132977 1188805761 /nfs/dbraw/zinc/80/57/61/1188805761.db2.gz WGYVRMSFYFITOH-UHFFFAOYSA-N -1 3 178.151 0.541 10 0 ACAEHM C[C@@H]1C[C@H]1C[N-]S(=O)(=O)C(F)F 307944470 1188809895 /nfs/dbraw/zinc/80/98/95/1188809895.db2.gz HCHMWZQCVCJBIA-UHNVWZDZSA-N -1 3 199.222 0.784 10 0 ACAEHM CCS(=O)(=O)[N-]c1ccnnc1 606258682 1188824346 /nfs/dbraw/zinc/82/43/46/1188824346.db2.gz TWZRLRGVOILDGX-UHFFFAOYSA-N -1 3 187.224 0.238 10 0 ACAEHM CC(Cl)=CC(=O)Nc1nn[n-]n1 1586746978 1188846814 /nfs/dbraw/zinc/84/68/14/1188846814.db2.gz WILGFUNGZONKTP-IHWYPQMZSA-N -1 3 187.590 0.281 10 0 ACAEHM C/C(Cl)=C/C(=O)Nc1nn[n-]n1 1586746978 1188846816 /nfs/dbraw/zinc/84/68/16/1188846816.db2.gz WILGFUNGZONKTP-IHWYPQMZSA-N -1 3 187.590 0.281 10 0 ACAEHM CC(Cl)=CC(=O)Nc1nnn[n-]1 1586746978 1188846811 /nfs/dbraw/zinc/84/68/11/1188846811.db2.gz WILGFUNGZONKTP-IHWYPQMZSA-N -1 3 187.590 0.281 10 0 ACAEHM CC(Cl)=CC(=O)Nc1nnn[n-]1 1586746979 1188847062 /nfs/dbraw/zinc/84/70/62/1188847062.db2.gz WILGFUNGZONKTP-NSCUHMNNSA-N -1 3 187.590 0.281 10 0 ACAEHM CC(Cl)=CC(=O)Nc1nn[n-]n1 1586746979 1188847067 /nfs/dbraw/zinc/84/70/67/1188847067.db2.gz WILGFUNGZONKTP-NSCUHMNNSA-N -1 3 187.590 0.281 10 0 ACAEHM C/C(Cl)=C\C(=O)Nc1nn[n-]n1 1586746979 1188847072 /nfs/dbraw/zinc/84/70/72/1188847072.db2.gz WILGFUNGZONKTP-NSCUHMNNSA-N -1 3 187.590 0.281 10 0 ACAEHM CO[C@H](C)[C@H](C)N[C@H](C)c1nn[n-]n1 252964297 1446854931 /nfs/dbraw/zinc/85/49/31/1446854931.db2.gz WNKQDYKXLWSPIN-RRKCRQDMSA-N -1 3 199.258 0.274 10 0 ACAEHM CO[C@H](C)[C@H](C)N[C@H](C)c1nnn[n-]1 252964297 1446854934 /nfs/dbraw/zinc/85/49/34/1446854934.db2.gz WNKQDYKXLWSPIN-RRKCRQDMSA-N -1 3 199.258 0.274 10 0 ACAEHM COC(C)(C)CN[C@@H](C)c1nnn[n-]1 320135209 1447102646 /nfs/dbraw/zinc/10/26/46/1447102646.db2.gz UADHTDMGSZAIGF-LURJTMIESA-N -1 3 199.258 0.275 10 0 ACAEHM C[C@H](N[C@H]1CCO[C@H]1C)c1nn[n-]n1 134390133 1447203740 /nfs/dbraw/zinc/20/37/40/1447203740.db2.gz ZCVWRNKXSAKOCS-ACZMJKKPSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@H](N[C@H]1CCO[C@H]1C)c1nnn[n-]1 134390133 1447203745 /nfs/dbraw/zinc/20/37/45/1447203745.db2.gz ZCVWRNKXSAKOCS-ACZMJKKPSA-N -1 3 197.242 0.028 10 0 ACAEHM C[C@H]1CCC[C@@H](C)N1Cc1nn[n-]n1 95160339 1449374864 /nfs/dbraw/zinc/37/48/64/1449374864.db2.gz FGZWLVNZVFATGT-OCAPTIKFSA-N -1 3 195.270 0.963 10 0 ACAEHM C[C@H]1CCC[C@@H](C)N1Cc1nnn[n-]1 95160339 1449374869 /nfs/dbraw/zinc/37/48/69/1449374869.db2.gz FGZWLVNZVFATGT-OCAPTIKFSA-N -1 3 195.270 0.963 10 0 ACAEHM CO[C@H](C)[C@@H](C)N[C@@H](C)c1nn[n-]n1 229379722 1449726487 /nfs/dbraw/zinc/72/64/87/1449726487.db2.gz WNKQDYKXLWSPIN-DSYKOEDSSA-N -1 3 199.258 0.274 10 0 ACAEHM CO[C@H](C)[C@@H](C)N[C@@H](C)c1nnn[n-]1 229379722 1449726496 /nfs/dbraw/zinc/72/64/96/1449726496.db2.gz WNKQDYKXLWSPIN-DSYKOEDSSA-N -1 3 199.258 0.274 10 0 ACAEHM C1CCCN(Cc2nn[n-]n2)CC1 95127324 1449841560 /nfs/dbraw/zinc/84/15/60/1449841560.db2.gz VAYNDBGZHNAKHT-UHFFFAOYSA-N -1 3 181.243 0.576 10 0 ACAEHM C1CCCN(Cc2nnn[n-]2)CC1 95127324 1449841567 /nfs/dbraw/zinc/84/15/67/1449841567.db2.gz VAYNDBGZHNAKHT-UHFFFAOYSA-N -1 3 181.243 0.576 10 0 ACAEHM CCCN(C)c1cc(=O)[n-]cn1 165382936 697670536 /nfs/dbraw/zinc/67/05/36/697670536.db2.gz AHZZVYAVLIJZBQ-UHFFFAOYSA-N -1 3 167.212 0.616 10 0 ACAEHM CON(C)Cc1nc(C)cc(=O)[n-]1 307538505 697746788 /nfs/dbraw/zinc/74/67/88/697746788.db2.gz PJPZZFQNEITIFB-UHFFFAOYSA-N -1 3 183.211 0.484 10 0 ACAEHM CCO[N-]C(=O)[C@H](C)N(C)C 307682765 697749381 /nfs/dbraw/zinc/74/93/81/697749381.db2.gz GCCYCSLTPGYEQT-LURJTMIESA-N -1 3 160.217 0.004 10 0 ACAEHM CC(=O)CCC(=O)[N-]OC(C)C 379041027 697797083 /nfs/dbraw/zinc/79/70/83/697797083.db2.gz CIZCCKPAPGAYHQ-UHFFFAOYSA-N -1 3 173.212 0.812 10 0 ACAEHM CSCCOC(=O)c1cnn[n-]1 379328356 697822202 /nfs/dbraw/zinc/82/22/02/697822202.db2.gz OYENDVQCEBDEJS-UHFFFAOYSA-N -1 3 187.224 0.325 10 0 ACAEHM CSCCOC(=O)c1c[n-]nn1 379328356 697822209 /nfs/dbraw/zinc/82/22/09/697822209.db2.gz OYENDVQCEBDEJS-UHFFFAOYSA-N -1 3 187.224 0.325 10 0 ACAEHM CCO[N-]C(=O)Cc1ccoc1 379331717 697826487 /nfs/dbraw/zinc/82/64/87/697826487.db2.gz FMNWLRJXUIZXFT-UHFFFAOYSA-N -1 3 169.180 0.890 10 0 ACAEHM CCO[N-]C(=O)C[C@H](O)C(C)C 379335815 697829060 /nfs/dbraw/zinc/82/90/60/697829060.db2.gz WKDUSKCTSUMJKB-ZETCQYMHSA-N -1 3 175.228 0.461 10 0 ACAEHM CCO[N-]C(=O)C[C@@H](O)C(C)C 379337295 697830565 /nfs/dbraw/zinc/83/05/65/697830565.db2.gz WKDUSKCTSUMJKB-SSDOTTSWSA-N -1 3 175.228 0.461 10 0 ACAEHM CC=CC(=O)Nc1nnc(OCC)[n-]1 379344305 697833332 /nfs/dbraw/zinc/83/33/32/697833332.db2.gz PUCKEVZRWBXOSB-HYXAFXHYSA-N -1 3 196.210 0.718 10 0 ACAEHM CC=CC(=O)Nc1n[n-]c(OCC)n1 379344305 697833341 /nfs/dbraw/zinc/83/33/41/697833341.db2.gz PUCKEVZRWBXOSB-HYXAFXHYSA-N -1 3 196.210 0.718 10 0 ACAEHM C/C=C\C(=O)Nc1nc(OCC)n[n-]1 379344305 697833347 /nfs/dbraw/zinc/83/33/47/697833347.db2.gz PUCKEVZRWBXOSB-HYXAFXHYSA-N -1 3 196.210 0.718 10 0 ACAEHM CO[N-]C(=O)CCc1ccnn1C 379417354 697892809 /nfs/dbraw/zinc/89/28/09/697892809.db2.gz ULDGRSYCYFLRKA-UHFFFAOYSA-N -1 3 183.211 0.030 10 0 ACAEHM CCCN(C)CC(=O)[N-]OC 381838125 697913987 /nfs/dbraw/zinc/91/39/87/697913987.db2.gz CFZDNUXJGZSJIQ-UHFFFAOYSA-N -1 3 160.217 0.006 10 0 ACAEHM C#CCC[N-]S(=O)(=O)c1ccco1 388275307 697949495 /nfs/dbraw/zinc/94/94/95/697949495.db2.gz IURICOXJAKCYBG-UHFFFAOYSA-N -1 3 199.231 0.581 10 0 ACAEHM CCC(=O)[N-]OCCOC(C)C 388394511 697959065 /nfs/dbraw/zinc/95/90/65/697959065.db2.gz GGUBLFKQKTZAAY-UHFFFAOYSA-N -1 3 175.228 0.869 10 0 ACAEHM O=C(C[C@@H]1C[C@H]1C1CC1)[N-]OCCO 898938833 698164839 /nfs/dbraw/zinc/16/48/39/698164839.db2.gz ABXDQUKONCTLJZ-IUCAKERBSA-N -1 3 199.250 0.463 10 0 ACAEHM O=C([N-]OCCO)C1(C2CC2)CC1 898939678 698165182 /nfs/dbraw/zinc/16/51/82/698165182.db2.gz UMNSEOOGZPYGKE-UHFFFAOYSA-N -1 3 185.223 0.217 10 0 ACAEHM O=C(CCF)[N-]OCc1ccccn1 909547284 698168724 /nfs/dbraw/zinc/16/87/24/698168724.db2.gz ZGIFJQNQFVNIET-UHFFFAOYSA-N -1 3 198.197 0.989 10 0 ACAEHM O=c1[n-]cnc2c1N(CO)C=CS2 205658277 132181613 /nfs/dbraw/zinc/18/16/13/132181613.db2.gz HXMPUNONARXADX-UHFFFAOYSA-N -1 3 197.219 0.103 10 0 ACAEHM Nc1c(N2CCCCC2)nc[n-]c1=O 40724878 132190878 /nfs/dbraw/zinc/19/08/78/132190878.db2.gz LOBPWSSSQYXUAZ-UHFFFAOYSA-N -1 3 194.238 0.342 10 0 ACAEHM CCCCNc1cc(=O)[n-]c(=O)[nH]1 1750577 342963830 /nfs/dbraw/zinc/96/38/30/342963830.db2.gz VTYJBXCNELPXNP-UHFFFAOYSA-N -1 3 183.211 0.275 10 0 ACAEHM CC1(C)NCS[C@H]1C(=O)[O-] 4336711 342990381 /nfs/dbraw/zinc/99/03/81/342990381.db2.gz UPFRTOCROBCFNN-BYPYZUCNSA-N -1 3 161.226 0.512 10 0 ACAEHM CC(=O)Nc1c(C)nc(C)[n-]c1=O 5490299 343003478 /nfs/dbraw/zinc/00/34/78/343003478.db2.gz GNXOROQIJDYHCO-UHFFFAOYSA-N -1 3 181.195 0.345 10 0 ACAEHM Cc1cc(=O)[n-]c(NC(C)C)n1 5625828 343005966 /nfs/dbraw/zinc/00/59/66/343005966.db2.gz QJSPGOPEXVHORY-UHFFFAOYSA-N -1 3 167.212 0.899 10 0 ACAEHM Cc1cc(N)cc(-c2nnn[n-]2)c1 10336100 343022112 /nfs/dbraw/zinc/02/21/12/343022112.db2.gz FZIYPHYRDXKCPM-UHFFFAOYSA-N -1 3 175.195 0.757 10 0 ACAEHM Cc1cc(N)cc(-c2nn[n-]n2)c1 10336100 343022113 /nfs/dbraw/zinc/02/21/13/343022113.db2.gz FZIYPHYRDXKCPM-UHFFFAOYSA-N -1 3 175.195 0.757 10 0 ACAEHM CC(C)[C@H](C(=O)[O-])N1CCC(=O)CC1 11797933 343024662 /nfs/dbraw/zinc/02/46/62/343024662.db2.gz CGKZSMSNWHHLIV-SECBINFHSA-N -1 3 199.250 0.761 10 0 ACAEHM O=C([O-])C1CN(C2CC2)C1 21230517 343075234 /nfs/dbraw/zinc/07/52/34/343075234.db2.gz YMWDSESYRGXYRN-UHFFFAOYSA-N -1 3 141.170 0.165 10 0 ACAEHM CC(C)c1ncc(CN)c(=O)[n-]1 26471401 343088781 /nfs/dbraw/zinc/08/87/81/343088781.db2.gz QHCFXQRGHIDEOE-UHFFFAOYSA-N -1 3 167.212 0.352 10 0 ACAEHM CC(C)NCc1cc(C(=O)[O-])no1 26547793 343090453 /nfs/dbraw/zinc/09/04/53/343090453.db2.gz CSZNTXBYASMTGP-UHFFFAOYSA-N -1 3 184.195 0.871 10 0 ACAEHM CNC(=O)c1cc([O-])cc(O)c1 34437604 343119431 /nfs/dbraw/zinc/11/94/31/343119431.db2.gz GFDKZBYFMJTLPG-UHFFFAOYSA-N -1 3 167.164 0.457 10 0 ACAEHM Cc1[nH][nH]c(=O)c1[S-] 34545574 343121578 /nfs/dbraw/zinc/12/15/78/343121578.db2.gz BZDOGEJZJQIYLK-UHFFFAOYSA-N -1 3 130.172 0.712 10 0 ACAEHM Cc1[n-][nH]c(=O)c1S 34545574 343121580 /nfs/dbraw/zinc/12/15/80/343121580.db2.gz BZDOGEJZJQIYLK-UHFFFAOYSA-N -1 3 130.172 0.712 10 0 ACAEHM CCc1[n-]c(=O)ncc1F 39052403 343194109 /nfs/dbraw/zinc/19/41/09/343194109.db2.gz FVCPJJUOYWIPHV-UHFFFAOYSA-N -1 3 142.133 0.471 10 0 ACAEHM Cc1c([O-])cccc1S(N)(=O)=O 39054035 343194681 /nfs/dbraw/zinc/19/46/81/343194681.db2.gz IPWXZRQYTAGWIE-UHFFFAOYSA-N -1 3 187.220 0.348 10 0 ACAEHM CC[C@H](C)c1nc([O-])cc(=O)[nH]1 39206883 343206066 /nfs/dbraw/zinc/20/60/66/343206066.db2.gz VJEXZTKKTPFICG-YFKPBYRVSA-N -1 3 168.196 0.989 10 0 ACAEHM CC[C@@H](C)c1nc([O-])cc(=O)[nH]1 39206882 343206119 /nfs/dbraw/zinc/20/61/19/343206119.db2.gz VJEXZTKKTPFICG-RXMQYKEDSA-N -1 3 168.196 0.989 10 0 ACAEHM CCCCc1nc([O-])cc(=O)[nH]1 39204816 343206124 /nfs/dbraw/zinc/20/61/24/343206124.db2.gz BAUUROUSCANZPQ-UHFFFAOYSA-N -1 3 168.196 0.818 10 0 ACAEHM COC([O-])=NOC(C)C 39278218 343209770 /nfs/dbraw/zinc/20/97/70/343209770.db2.gz WDSGIVQCNFDICZ-UHFFFAOYSA-N -1 3 133.147 0.682 10 0 ACAEHM COC(=O)[N-]OC(C)C 39278218 343209771 /nfs/dbraw/zinc/20/97/71/343209771.db2.gz WDSGIVQCNFDICZ-UHFFFAOYSA-N -1 3 133.147 0.682 10 0 ACAEHM Nc1cnc(C2CC2)[n-]c1=O 39330242 343210830 /nfs/dbraw/zinc/21/08/30/343210830.db2.gz QTLUUBYEZOZIHU-UHFFFAOYSA-N -1 3 151.169 0.230 10 0 ACAEHM CC(C)Nc1nc[n-]c(=O)c1N 40708276 343221255 /nfs/dbraw/zinc/22/12/55/343221255.db2.gz BCOQSPOJLPUWRR-UHFFFAOYSA-N -1 3 168.200 0.172 10 0 ACAEHM CC[C@H](C)Nc1nc[n-]c(=O)c1N 40796502 343223106 /nfs/dbraw/zinc/22/31/06/343223106.db2.gz IYQOSJMZZUNNKF-YFKPBYRVSA-N -1 3 182.227 0.563 10 0 ACAEHM CCc1c(C)nc(N(C)C)[n-]c1=O 40887692 343223638 /nfs/dbraw/zinc/22/36/38/343223638.db2.gz PTUWKSMNCZXZBI-UHFFFAOYSA-N -1 3 181.239 0.707 10 0 ACAEHM Cc1nc(-c2ccco2)[nH]c1[O-] 42823886 343250224 /nfs/dbraw/zinc/25/02/24/343250224.db2.gz ALHYRUBFKYGBRL-RXMQYKEDSA-N -1 3 164.164 0.545 10 0 ACAEHM CC(C)[C@H](Nc1nccn1C)C(=O)[O-] 50605242 343285186 /nfs/dbraw/zinc/28/51/86/343285186.db2.gz VVCKBOZAUOYOPF-ZETCQYMHSA-N -1 3 197.238 0.941 10 0 ACAEHM C[C@H](CC(=O)[O-])Nc1nccn1C 50605063 343285214 /nfs/dbraw/zinc/28/52/14/343285214.db2.gz MRMCUUYVHAKWBE-ZCFIWIBFSA-N -1 3 183.211 0.695 10 0 ACAEHM CC(C)c1noc(-c2nc(N)n[n-]2)n1 55169893 343334474 /nfs/dbraw/zinc/33/44/74/343334474.db2.gz MFPNRTXCEAFHBH-UHFFFAOYSA-N -1 3 194.198 0.560 10 0 ACAEHM CC(C)c1noc(-c2nnc(N)[n-]2)n1 55169893 343334475 /nfs/dbraw/zinc/33/44/75/343334475.db2.gz MFPNRTXCEAFHBH-UHFFFAOYSA-N -1 3 194.198 0.560 10 0 ACAEHM CC(C)c1noc(-c2n[n-]c(N)n2)n1 55169893 343334476 /nfs/dbraw/zinc/33/44/76/343334476.db2.gz MFPNRTXCEAFHBH-UHFFFAOYSA-N -1 3 194.198 0.560 10 0 ACAEHM CC(C)Nc1ncc(CCO)c(=O)[n-]1 58823467 343341227 /nfs/dbraw/zinc/34/12/27/343341227.db2.gz LUSATAPXCXEHBW-UHFFFAOYSA-N -1 3 197.238 0.125 10 0 ACAEHM CCCCOc1cc[n-]c(=NN)n1 58825373 343341496 /nfs/dbraw/zinc/34/14/96/343341496.db2.gz OWTYBSYXNFNETG-UHFFFAOYSA-N -1 3 182.227 0.941 10 0 ACAEHM [O-]c1coc2cc(OCCO)ccc12 57524469 343337675 /nfs/dbraw/zinc/33/76/75/343337675.db2.gz CMOQZRGAYGSWNB-UHFFFAOYSA-N -1 3 194.186 0.633 10 0 ACAEHM CSc1nc(C)[n-]c(=NN)n1 59361734 343344192 /nfs/dbraw/zinc/34/41/92/343344192.db2.gz XBHNBSAVERCGOJ-UHFFFAOYSA-N -1 3 171.229 0.188 10 0 ACAEHM CSc1nc(C)nc(=NN)[n-]1 59361734 343344193 /nfs/dbraw/zinc/34/41/93/343344193.db2.gz XBHNBSAVERCGOJ-UHFFFAOYSA-N -1 3 171.229 0.188 10 0 ACAEHM CSc1nc(=NN)nc(C)[n-]1 59361734 343344194 /nfs/dbraw/zinc/34/41/94/343344194.db2.gz XBHNBSAVERCGOJ-UHFFFAOYSA-N -1 3 171.229 0.188 10 0 ACAEHM C[C@H]1C[C@@H]1c1ncc(N)c(=O)[n-]1 59621008 343346212 /nfs/dbraw/zinc/34/62/12/343346212.db2.gz AEBBBWRLAUJJHD-WHFBIAKZSA-N -1 3 165.196 0.476 10 0 ACAEHM O=c1[n-]nnc2cccc(Cl)c12 59635607 343346597 /nfs/dbraw/zinc/34/65/97/343346597.db2.gz ABEIQAFFSJFQAG-UHFFFAOYSA-N -1 3 181.582 0.972 10 0 ACAEHM C[C@@H]1C[C@H]1n1c(=O)[n-][nH]c1=S 61591274 343357979 /nfs/dbraw/zinc/35/79/79/343357979.db2.gz DQTFTUMELONENH-QWWZWVQMSA-N -1 3 171.225 0.815 10 0 ACAEHM O=c1[n-][nH]c(=S)n1CC1CC1 61591566 343358013 /nfs/dbraw/zinc/35/80/13/343358013.db2.gz IAWZILTWDHDMTK-UHFFFAOYSA-N -1 3 171.225 0.644 10 0 ACAEHM O=C(c1cccc([O-])c1)N1CC(O)C1 62808565 343380511 /nfs/dbraw/zinc/38/05/11/343380511.db2.gz VLTSKYSWJGMOKF-UHFFFAOYSA-N -1 3 193.202 0.209 10 0 ACAEHM O=C([O-])CN[C@H]1COc2ccccc21 70068890 343473668 /nfs/dbraw/zinc/47/36/68/343473668.db2.gz SMTZURUAUKTZOB-QMMMGPOBSA-N -1 3 193.202 0.794 10 0 ACAEHM O=C([O-])CN[C@@H]1COc2ccccc21 70068889 343473689 /nfs/dbraw/zinc/47/36/89/343473689.db2.gz SMTZURUAUKTZOB-MRVPVSSYSA-N -1 3 193.202 0.794 10 0 ACAEHM O=C([O-])C1CN(c2ccncc2)C1 70569434 343494454 /nfs/dbraw/zinc/49/44/54/343494454.db2.gz PGWGCBUDGLXKCL-UHFFFAOYSA-N -1 3 178.191 0.602 10 0 ACAEHM Clc1nc(-c2ccncn2)n[n-]1 70584120 343496570 /nfs/dbraw/zinc/49/65/70/343496570.db2.gz SRCKVSKZWMNXDX-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM NCc1cc(=O)[n-]c(-c2ccoc2)n1 70628586 343508179 /nfs/dbraw/zinc/50/81/79/343508179.db2.gz FNKBPDYBSKOHRP-UHFFFAOYSA-N -1 3 191.190 0.489 10 0 ACAEHM CC(C)c1cc(=O)[n-]c([C@H](C)N)n1 70947653 343543185 /nfs/dbraw/zinc/54/31/85/343543185.db2.gz WZAJVGRGPPJNHA-LURJTMIESA-N -1 3 181.239 0.913 10 0 ACAEHM CC[C@H](N)c1nc2c(c(=O)[n-]1)CCC2 70948010 343543198 /nfs/dbraw/zinc/54/31/98/343543198.db2.gz SGLNKIHWXXOODO-ZETCQYMHSA-N -1 3 193.250 0.668 10 0 ACAEHM CC[C@H](N)c1nc(C)c(C)c(=O)[n-]1 70947939 343543216 /nfs/dbraw/zinc/54/32/16/343543216.db2.gz OKBRNFVGXBLWGL-ZETCQYMHSA-N -1 3 181.239 0.797 10 0 ACAEHM Cc1cc(=O)[n-]c([C@@H](C)N)n1 70947634 343543219 /nfs/dbraw/zinc/54/32/19/343543219.db2.gz AUJSWDAXVGQIDN-RXMQYKEDSA-N -1 3 153.185 0.098 10 0 ACAEHM Cc1cc(=O)[n-]c([C@H](C)N)n1 70947637 343543225 /nfs/dbraw/zinc/54/32/25/343543225.db2.gz AUJSWDAXVGQIDN-YFKPBYRVSA-N -1 3 153.185 0.098 10 0 ACAEHM C[C@@H](N)c1nc(C(F)F)cc(=O)[n-]1 70947577 343543242 /nfs/dbraw/zinc/54/32/42/343543242.db2.gz DBMMVBNBICLOEM-GSVOUGTGSA-N -1 3 189.165 0.727 10 0 ACAEHM Cc1nc([C@H](N)C2CC2)[n-]c(=O)c1C 70948492 343543249 /nfs/dbraw/zinc/54/32/49/343543249.db2.gz JESYZDXRBOPHLA-MRVPVSSYSA-N -1 3 193.250 0.797 10 0 ACAEHM CCNCc1nc2c(c(=O)[n-]1)CCC2 70948937 343543604 /nfs/dbraw/zinc/54/36/04/343543604.db2.gz HWORLALBEBSJLF-UHFFFAOYSA-N -1 3 193.250 0.368 10 0 ACAEHM Cc1cc(=O)[n-]c(CNC2CC2)n1 70949064 343543641 /nfs/dbraw/zinc/54/36/41/343543641.db2.gz CJMPNBIMBNZYBS-UHFFFAOYSA-N -1 3 179.223 0.330 10 0 ACAEHM Cc1nc(CNC(C)C)[n-]c(=O)c1C 70948996 343543660 /nfs/dbraw/zinc/54/36/60/343543660.db2.gz HRNQLBZXZQFIIA-UHFFFAOYSA-N -1 3 195.266 0.885 10 0 ACAEHM Cc1cc(=O)[n-]c([C@@H](N)C2CC2)n1 71396860 343552335 /nfs/dbraw/zinc/55/23/35/343552335.db2.gz QMEKFAYYGJGGDY-QMMMGPOBSA-N -1 3 179.223 0.488 10 0 ACAEHM C[C@H]1N[C@@H](C(=O)[O-])Cc2[nH]cnc21 71478761 343553454 /nfs/dbraw/zinc/55/34/54/343553454.db2.gz XTSJJYNGLGHMEP-INEUFUBQSA-N -1 3 181.195 0.070 10 0 ACAEHM C[C@H]1N[C@@H](C(=O)[O-])Cc2nc[nH]c21 71478761 343553455 /nfs/dbraw/zinc/55/34/55/343553455.db2.gz XTSJJYNGLGHMEP-INEUFUBQSA-N -1 3 181.195 0.070 10 0 ACAEHM Cc1c(N)ccc2c1C(=O)[N-]C2=O 71610700 343557065 /nfs/dbraw/zinc/55/70/65/343557065.db2.gz PWIDSVRJMHQXEY-UHFFFAOYSA-N -1 3 176.175 0.461 10 0 ACAEHM [O-]c1ccccc1-c1nc(CO)no1 75260928 343576019 /nfs/dbraw/zinc/57/60/19/343576019.db2.gz BWUBAUVCPFVSMT-UHFFFAOYSA-N -1 3 192.174 0.935 10 0 ACAEHM CS(=O)(=O)c1nc2ncccc2[n-]1 82385258 343599722 /nfs/dbraw/zinc/59/97/22/343599722.db2.gz PXVMYICIDHNCHW-UHFFFAOYSA-N -1 3 197.219 0.361 10 0 ACAEHM CC[C@H](NC(=O)c1c[n-]nn1)C(C)C 88425556 343671905 /nfs/dbraw/zinc/67/19/05/343671905.db2.gz YPQLPCOIJMXIPY-ZETCQYMHSA-N -1 3 196.254 0.969 10 0 ACAEHM CC[C@H](NC(=O)c1cnn[n-]1)C(C)C 88425556 343671906 /nfs/dbraw/zinc/67/19/06/343671906.db2.gz YPQLPCOIJMXIPY-ZETCQYMHSA-N -1 3 196.254 0.969 10 0 ACAEHM Cc1cc(=O)c2c[n-]n(N)c-2c1N 89200772 343672780 /nfs/dbraw/zinc/67/27/80/343672780.db2.gz ZKHPRSGBDPNIII-UHFFFAOYSA-N -1 3 178.195 0.346 10 0 ACAEHM COc1nnc(NC(=O)[C@H]2C[C@@H]2C)[n-]1 126772876 343797420 /nfs/dbraw/zinc/79/74/20/343797420.db2.gz WSVIVWSFRIVHSO-WHFBIAKZSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1nc(NC(=O)[C@H]2C[C@@H]2C)n[n-]1 126772876 343797421 /nfs/dbraw/zinc/79/74/21/343797421.db2.gz WSVIVWSFRIVHSO-WHFBIAKZSA-N -1 3 196.210 0.408 10 0 ACAEHM Cn1nc([C@H]2CCCO2)[n-]c1=S 127735972 343817441 /nfs/dbraw/zinc/81/74/41/343817441.db2.gz KGBWRLOUSNVVBM-RXMQYKEDSA-N -1 3 185.252 0.955 10 0 ACAEHM CO[C@@H](C)Cc1nc(N)c(C)c(=O)[n-]1 127819185 343819644 /nfs/dbraw/zinc/81/96/44/343819644.db2.gz LOBKXIYBTJGFRV-YFKPBYRVSA-N -1 3 197.238 0.238 10 0 ACAEHM COc1nnc(NC(=O)NC2CC2)[n-]1 129615974 343854281 /nfs/dbraw/zinc/85/42/81/343854281.db2.gz PHGIRCABNVKEGO-UHFFFAOYSA-N -1 3 197.198 0.097 10 0 ACAEHM COc1nc(NC(=O)NC2CC2)n[n-]1 129615974 343854282 /nfs/dbraw/zinc/85/42/82/343854282.db2.gz PHGIRCABNVKEGO-UHFFFAOYSA-N -1 3 197.198 0.097 10 0 ACAEHM COc1n[n-]c(NC(=O)NC2CC2)n1 129615974 343854283 /nfs/dbraw/zinc/85/42/83/343854283.db2.gz PHGIRCABNVKEGO-UHFFFAOYSA-N -1 3 197.198 0.097 10 0 ACAEHM O=C1CN(Cc2ccoc2)C(=O)[N-]1 130908276 343877119 /nfs/dbraw/zinc/87/71/19/343877119.db2.gz RLPPCVKLDKDTJK-UHFFFAOYSA-N -1 3 180.163 0.331 10 0 ACAEHM CCn1c([C@H](C)O)n[n-]c1=S 130919868 343877821 /nfs/dbraw/zinc/87/78/21/343877821.db2.gz YUKKLWKLAZJCLK-BYPYZUCNSA-N -1 3 173.241 0.640 10 0 ACAEHM C[C@H](O)c1n[n-]c(=S)n1C1CC1 130920538 343877843 /nfs/dbraw/zinc/87/78/43/343877843.db2.gz VGBMJPDLUZORMQ-BYPYZUCNSA-N -1 3 185.252 0.955 10 0 ACAEHM C/C(=C/N(C)C)C(=O)[O-] 39077746 166048624 /nfs/dbraw/zinc/04/86/24/166048624.db2.gz TYCHBDHDMFEQMC-PLNGDYQASA-N -1 3 129.159 0.536 10 0 ACAEHM C/C(=C\N(C)C)C(=O)[O-] 44199037 166051897 /nfs/dbraw/zinc/05/18/97/166051897.db2.gz TYCHBDHDMFEQMC-SNAWJCMRSA-N -1 3 129.159 0.536 10 0 ACAEHM C/C=C/CN1CCN(CC(=O)[O-])CC1 35680494 166062814 /nfs/dbraw/zinc/06/28/14/166062814.db2.gz OZLWYSMUBGZLPU-NSCUHMNNSA-N -1 3 198.266 0.265 10 0 ACAEHM Cc1cnc(-c2nc(CO)n[n-]2)nc1 132758581 343903792 /nfs/dbraw/zinc/90/37/92/343903792.db2.gz GXIXTLKJJAFCID-UHFFFAOYSA-N -1 3 191.194 0.062 10 0 ACAEHM C/C=C/n1cnc2c(=O)[n-]cnc21 45165748 166067110 /nfs/dbraw/zinc/06/71/10/166067110.db2.gz DLRNQXYFWMCIMZ-NSCUHMNNSA-N -1 3 176.179 0.610 10 0 ACAEHM CC=Cc1c(Cl)[nH]c(=O)[n-]c1=O 14972777 166067115 /nfs/dbraw/zinc/06/71/15/166067115.db2.gz LGYIOPWXYKUGPC-NSCUHMNNSA-N -1 3 186.598 0.750 10 0 ACAEHM C1=N[N-]c2cccnc2O1 72231372 166081637 /nfs/dbraw/zinc/08/16/37/166081637.db2.gz VXYUCWPBAJCERR-UHFFFAOYSA-N -1 3 135.126 0.829 10 0 ACAEHM CONCc1nc(C)ccc1[O-] 133011509 343909794 /nfs/dbraw/zinc/90/97/94/343909794.db2.gz CVFMSJOGRORRKT-UHFFFAOYSA-N -1 3 168.196 0.747 10 0 ACAEHM C=C(Cl)c1c[nH]c(=O)[n-]c1=O 16358 166138379 /nfs/dbraw/zinc/13/83/79/166138379.db2.gz CYMBDTMRFAUHRM-UHFFFAOYSA-N -1 3 172.571 0.273 10 0 ACAEHM C=C(F)c1c[nH]c(=O)[n-]c1=O 19687 166139570 /nfs/dbraw/zinc/13/95/70/166139570.db2.gz UUOKKFQSVXEMEB-UHFFFAOYSA-N -1 3 156.116 0.003 10 0 ACAEHM C=C/C=C/[C@H](N)C(=O)[O-] 13352406 166141090 /nfs/dbraw/zinc/14/10/90/166141090.db2.gz LAVTULVXLBWEBX-BHYDHMSTSA-N -1 3 127.143 0.141 10 0 ACAEHM C=C/C=C\[C@H](N)C(=O)[O-] 104596766 166141165 /nfs/dbraw/zinc/14/11/65/166141165.db2.gz LAVTULVXLBWEBX-XUELKZDXSA-N -1 3 127.143 0.141 10 0 ACAEHM C=C/C=C/[C@@H](N)C(=O)[O-] 13352410 166142597 /nfs/dbraw/zinc/14/25/97/166142597.db2.gz LAVTULVXLBWEBX-QLSVQJPWSA-N -1 3 127.143 0.141 10 0 ACAEHM C=C1C(=O)[N-]C(C)=C2N=C(C)C(=O)N12 39115447 166142634 /nfs/dbraw/zinc/14/26/34/166142634.db2.gz NCXKNMFPBUULII-UHFFFAOYSA-N -1 3 191.190 0.122 10 0 ACAEHM C=C=C(C)[C@@H](N)C(=O)[O-] 34226470 166151425 /nfs/dbraw/zinc/15/14/25/166151425.db2.gz GTEZUBVDXOYKDP-RXMQYKEDSA-N -1 3 127.143 0.130 10 0 ACAEHM C=C=C(C)[C@H](N)C(=O)[O-] 34226469 166151818 /nfs/dbraw/zinc/15/18/18/166151818.db2.gz GTEZUBVDXOYKDP-YFKPBYRVSA-N -1 3 127.143 0.130 10 0 ACAEHM C=C=C[C@](C)(N)C(=O)[O-] 39072731 166152283 /nfs/dbraw/zinc/15/22/83/166152283.db2.gz MEKAHNLSGNHTGX-LURJTMIESA-N -1 3 127.143 0.130 10 0 ACAEHM C=C=C[C@@](C)(N)C(=O)[O-] 39072730 166152723 /nfs/dbraw/zinc/15/27/23/166152723.db2.gz MEKAHNLSGNHTGX-ZCFIWIBFSA-N -1 3 127.143 0.130 10 0 ACAEHM C=CC(=O)Nc1ncccc1[O-] 90734564 166158663 /nfs/dbraw/zinc/15/86/63/166158663.db2.gz XGWHYJDEWMZTAZ-UHFFFAOYSA-N -1 3 164.164 0.912 10 0 ACAEHM CC(=O)CC(=O)Nc1ncccc1[O-] 39215566 166238921 /nfs/dbraw/zinc/23/89/21/166238921.db2.gz MLUXISINMJGDOT-UHFFFAOYSA-N -1 3 194.190 0.705 10 0 ACAEHM CC(=O)Cc1c(C)nc(C)[n-]c1=O 16855240 166247711 /nfs/dbraw/zinc/24/77/11/166247711.db2.gz KFICWAOEIXYPRC-UHFFFAOYSA-N -1 3 180.207 0.518 10 0 ACAEHM CC(=O)Cc1ccc([O-])cn1 34590329 166247870 /nfs/dbraw/zinc/24/78/70/166247870.db2.gz MKMFMFJSUMGECM-UHFFFAOYSA-N -1 3 151.165 0.919 10 0 ACAEHM CC(=O)n1cc([O-])c2cc(N)ccc21 82390567 166259532 /nfs/dbraw/zinc/25/95/32/166259532.db2.gz GKPUDNNIOBKDIK-UHFFFAOYSA-N -1 3 190.202 0.818 10 0 ACAEHM CC(=O)[N-]C(=O)c1ccnc(F)c1 41040179 166268070 /nfs/dbraw/zinc/26/80/70/166268070.db2.gz VUAYHUNJPQCOCJ-UHFFFAOYSA-N -1 3 182.154 0.497 10 0 ACAEHM CC(=O)n1c(O)c([O-])c2ccccc21 138388084 166268236 /nfs/dbraw/zinc/26/82/36/166268236.db2.gz TUATUUZGMQQSST-SNVBAGLBSA-N -1 3 191.186 0.554 10 0 ACAEHM CC(=O)n1c(O)c([O-])c2ccccc21 138387979 166268372 /nfs/dbraw/zinc/26/83/72/166268372.db2.gz TUATUUZGMQQSST-JTQLQIEISA-N -1 3 191.186 0.554 10 0 ACAEHM CC(=O)[N-]C(=O)c1ccc(Cl)nn1 40690761 166268467 /nfs/dbraw/zinc/26/84/67/166268467.db2.gz MIHQRGFQAXLCBG-UHFFFAOYSA-N -1 3 199.597 0.406 10 0 ACAEHM CC(=O)[N-]C(=O)c1cc[nH]c1 45795788 166269430 /nfs/dbraw/zinc/26/94/30/166269430.db2.gz DZVGVBAATBSIDO-UHFFFAOYSA-N -1 3 152.153 0.291 10 0 ACAEHM CC(=O)[N-]C(=O)c1ocnc1C 88428 166269640 /nfs/dbraw/zinc/26/96/40/166269640.db2.gz UJJAMBDUJUGPRL-UHFFFAOYSA-N -1 3 168.152 0.259 10 0 ACAEHM CC(=O)NCCCc1c[n-][nH]c1=O 45820251 166270972 /nfs/dbraw/zinc/27/09/72/166270972.db2.gz MQQXROUVFQCPKD-UHFFFAOYSA-N -1 3 183.211 0.184 10 0 ACAEHM CC(=O)NCC1CC(=O)C=C([O-])C1 105704881 166271182 /nfs/dbraw/zinc/27/11/82/166271182.db2.gz XYDTZAZVPDZMPB-UHFFFAOYSA-N -1 3 183.207 0.061 10 0 ACAEHM CC(=O)NCC(=O)c1cccc([O-])c1 39346584 166273315 /nfs/dbraw/zinc/27/33/15/166273315.db2.gz PKWKOONBTZMTOG-UHFFFAOYSA-N -1 3 193.202 0.711 10 0 ACAEHM CC(=O)NCc1ncccc1[O-] 306291994 166278498 /nfs/dbraw/zinc/27/84/98/166278498.db2.gz RSKBPEASXMWOCD-UHFFFAOYSA-N -1 3 166.180 0.423 10 0 ACAEHM CC(=O)N[C@@H](C)c1nc(C)cc(=O)[n-]1 196193395 166278526 /nfs/dbraw/zinc/27/85/26/166278526.db2.gz YYAVCOIGYQHORE-LURJTMIESA-N -1 3 195.222 0.275 10 0 ACAEHM CC(=O)N[C@H](C)c1nc(C)cc(=O)[n-]1 196193387 166282792 /nfs/dbraw/zinc/28/27/92/166282792.db2.gz YYAVCOIGYQHORE-ZCFIWIBFSA-N -1 3 195.222 0.275 10 0 ACAEHM CC(=O)[N-]c1nc(=O)ss1 90759805 166286029 /nfs/dbraw/zinc/28/60/29/166286029.db2.gz VFQSESWKHSRPJG-UHFFFAOYSA-N -1 3 176.222 0.523 10 0 ACAEHM CC(=O)Nc1nc(C=O)c[n-]1 39132610 166286341 /nfs/dbraw/zinc/28/63/41/166286341.db2.gz FMLVQLXKAVKROB-UHFFFAOYSA-N -1 3 153.141 0.181 10 0 ACAEHM CC(=O)Nc1cn(C(C)=O)[n-]c1=O 35068907 166286473 /nfs/dbraw/zinc/28/64/73/166286473.db2.gz RXLSHAUYQOZCEP-UHFFFAOYSA-N -1 3 183.167 0.207 10 0 ACAEHM CC(=O)[N-]C1=NCC(=O)S1 39060066 166286829 /nfs/dbraw/zinc/28/68/29/166286829.db2.gz OFRKLDXIYQFPPO-UHFFFAOYSA-N -1 3 158.182 0.807 10 0 ACAEHM CC(=O)OCc1ccc([O-])cn1 14455325 166288996 /nfs/dbraw/zinc/28/89/96/166288996.db2.gz FKTBWZBMDDDJRX-UHFFFAOYSA-N -1 3 167.164 0.850 10 0 ACAEHM CC(=O)Oc1c[nH]c(=O)c([O-])c1 196566786 166292341 /nfs/dbraw/zinc/29/23/41/166292341.db2.gz DSDNZIQUISAAFG-UHFFFAOYSA-N -1 3 169.136 0.006 10 0 ACAEHM CC(=O)C(F)=C([O-])CF 100218415 166297455 /nfs/dbraw/zinc/29/74/55/166297455.db2.gz VTMHHLRGQYZACS-RXMQYKEDSA-N -1 3 136.097 0.452 10 0 ACAEHM CC(=O)[C@@H](C)Sc1nc(=O)[nH][n-]1 205166181 166298753 /nfs/dbraw/zinc/29/87/53/166298753.db2.gz KXPYEUWBBGWHSX-SCSAIBSYSA-N -1 3 187.224 0.168 10 0 ACAEHM CC([O-])=C1SCCOC1=O 39070987 166304753 /nfs/dbraw/zinc/30/47/53/166304753.db2.gz JINIHSOSRPKMCU-YFKPBYRVSA-N -1 3 160.194 0.234 10 0 ACAEHM CC(=O)[C@H](C)Sc1nc(=O)[nH][n-]1 205166169 166305166 /nfs/dbraw/zinc/30/51/66/166305166.db2.gz KXPYEUWBBGWHSX-BYPYZUCNSA-N -1 3 187.224 0.168 10 0 ACAEHM CC(=O)C(F)=C([O-])CF 100218413 166308763 /nfs/dbraw/zinc/30/87/63/166308763.db2.gz VTMHHLRGQYZACS-YFKPBYRVSA-N -1 3 136.097 0.452 10 0 ACAEHM CC([O-])=C1SCCOC1=O 39070985 166311349 /nfs/dbraw/zinc/31/13/49/166311349.db2.gz JINIHSOSRPKMCU-RXMQYKEDSA-N -1 3 160.194 0.234 10 0 ACAEHM CC(=O)c1c(N)cncc1[O-] 95773733 166314883 /nfs/dbraw/zinc/31/48/83/166314883.db2.gz IEDSBUGPTRCLRP-UHFFFAOYSA-N -1 3 152.153 0.572 10 0 ACAEHM CC(=O)c1nn[n-]c1-c1ccc(N)o1 107087034 166314965 /nfs/dbraw/zinc/31/49/65/166314965.db2.gz ZCIAMPHFDKHEQR-UHFFFAOYSA-N -1 3 192.178 0.850 10 0 ACAEHM CC(=O)c1[n-]nnc1-c1ccc(N)o1 107087034 166314970 /nfs/dbraw/zinc/31/49/70/166314970.db2.gz ZCIAMPHFDKHEQR-UHFFFAOYSA-N -1 3 192.178 0.850 10 0 ACAEHM CC(=O)c1n[n-]nc1-c1ccc(N)o1 107087034 166314974 /nfs/dbraw/zinc/31/49/74/166314974.db2.gz ZCIAMPHFDKHEQR-UHFFFAOYSA-N -1 3 192.178 0.850 10 0 ACAEHM CC(=O)c1c(C=O)[n-]ccc1=O 95773798 166315117 /nfs/dbraw/zinc/31/51/17/166315117.db2.gz ARKIMTCRIUIJSW-UHFFFAOYSA-N -1 3 165.148 0.390 10 0 ACAEHM CC(=O)c1c(CO)cnc(C)c1[O-] 169337841 166315202 /nfs/dbraw/zinc/31/52/02/166315202.db2.gz VGFFBLUEPZVYIV-UHFFFAOYSA-N -1 3 181.191 0.791 10 0 ACAEHM CC(=O)c1cc(=O)cc(C)[n-]1 95766252 166315778 /nfs/dbraw/zinc/31/57/78/166315778.db2.gz HHSCRHAYXJIJAK-UHFFFAOYSA-N -1 3 151.165 0.886 10 0 ACAEHM CC(=O)c1c[n-]c(C=O)cc1=O 95773782 166316651 /nfs/dbraw/zinc/31/66/51/166316651.db2.gz SVYJGASUHWGBDH-UHFFFAOYSA-N -1 3 165.148 0.390 10 0 ACAEHM CC(=O)c1cc(=O)cc(CN)[n-]1 95766716 166316789 /nfs/dbraw/zinc/31/67/89/166316789.db2.gz IULFGYXLZXLZIX-UHFFFAOYSA-N -1 3 166.180 0.036 10 0 ACAEHM CC(=O)c1cc(N)c([O-])cc1O 41652425 166318402 /nfs/dbraw/zinc/31/84/02/166318402.db2.gz CTJIYUUSQDLMHC-UHFFFAOYSA-N -1 3 167.164 0.883 10 0 ACAEHM CC(=O)c1cc(F)cc(=O)[n-]1 95766325 166318629 /nfs/dbraw/zinc/31/86/29/166318629.db2.gz JPXIUKCXXQRBQG-UHFFFAOYSA-N -1 3 155.128 0.717 10 0 ACAEHM CC(=O)c1cc(=O)[n-]c(=S)[nH]1 17301880 166319703 /nfs/dbraw/zinc/31/97/03/166319703.db2.gz BWZNCMUUJCVPNI-UHFFFAOYSA-N -1 3 170.193 0.674 10 0 ACAEHM CC(=O)c1cc(=O)c(C=O)c[n-]1 95773946 166319963 /nfs/dbraw/zinc/31/99/63/166319963.db2.gz JIANGTLPYYCQRP-UHFFFAOYSA-N -1 3 165.148 0.802 10 0 ACAEHM CC(=O)c1cc([O-])c(C=O)cn1 95773946 166319966 /nfs/dbraw/zinc/31/99/66/166319966.db2.gz JIANGTLPYYCQRP-UHFFFAOYSA-N -1 3 165.148 0.802 10 0 ACAEHM CC(=O)c1ccc([O-])c(N)c1O 29129622 166324814 /nfs/dbraw/zinc/32/48/14/166324814.db2.gz KPDYLYIPGFUWIA-UHFFFAOYSA-N -1 3 167.164 0.883 10 0 ACAEHM CC(=O)c1ccc(ON)cc1[O-] 39072119 166326060 /nfs/dbraw/zinc/32/60/60/166326060.db2.gz BWOGJCROIHEGFT-UHFFFAOYSA-N -1 3 167.164 0.847 10 0 ACAEHM CC(=O)c1cccc([C@H](N)C(=O)[O-])c1 72191090 166328678 /nfs/dbraw/zinc/32/86/78/166328678.db2.gz HXAIDYKWQLLXOU-VIFPVBQESA-N -1 3 193.202 0.974 10 0 ACAEHM CC(=O)c1ccnc(=S)[n-]1 39070065 166330206 /nfs/dbraw/zinc/33/02/06/166330206.db2.gz AEYPYFMQLZMLGX-UHFFFAOYSA-N -1 3 154.194 0.968 10 0 ACAEHM CC(=O)c1cnc(C)[n-]c1=O 83268223 166331046 /nfs/dbraw/zinc/33/10/46/166331046.db2.gz SGHFHCPGGLEPGA-UHFFFAOYSA-N -1 3 152.153 0.281 10 0 ACAEHM CC(=O)c1cnc2c[nH]nc2c1[O-] 79021360 166332186 /nfs/dbraw/zinc/33/21/86/166332186.db2.gz JKFMFAFKVFIVTF-UHFFFAOYSA-N -1 3 177.163 0.866 10 0 ACAEHM CC(=O)c1ncc(N)cc1[O-] 95773862 166336075 /nfs/dbraw/zinc/33/60/75/166336075.db2.gz ZSEYJHNPGPLYNU-UHFFFAOYSA-N -1 3 152.153 0.572 10 0 ACAEHM CC(=O)c1[n-]ccc(=O)c1C=O 95773962 166336332 /nfs/dbraw/zinc/33/63/32/166336332.db2.gz OZNJLMILXBINFX-UHFFFAOYSA-N -1 3 165.148 0.802 10 0 ACAEHM CC(=O)c1nccc([O-])c1C=O 95773962 166336334 /nfs/dbraw/zinc/33/63/34/166336334.db2.gz OZNJLMILXBINFX-UHFFFAOYSA-N -1 3 165.148 0.802 10 0 ACAEHM CC(=O)n1nnc2cc([O-])ccc21 75567110 166337767 /nfs/dbraw/zinc/33/77/67/166337767.db2.gz MVMWUTVWPCLUPJ-UHFFFAOYSA-N -1 3 177.163 0.797 10 0 ACAEHM CC(=O)n1cccc([O-])c1=O 39069963 166338768 /nfs/dbraw/zinc/33/87/68/166338768.db2.gz IFMPLEKNXYHLQF-UHFFFAOYSA-N -1 3 153.137 0.214 10 0 ACAEHM CC(C)(C(=O)[O-])[C@H]1NCCS1 75565607 166339811 /nfs/dbraw/zinc/33/98/11/166339811.db2.gz VPMLEWGELSMIEU-YFKPBYRVSA-N -1 3 175.253 0.760 10 0 ACAEHM CC(C)(C(=O)[O-])[C@@H]1NCCS1 75565604 166341748 /nfs/dbraw/zinc/34/17/48/166341748.db2.gz VPMLEWGELSMIEU-RXMQYKEDSA-N -1 3 175.253 0.760 10 0 ACAEHM CC(C)(C(=O)[O-])N1CCC(=O)CC1 11955231 166341859 /nfs/dbraw/zinc/34/18/59/166341859.db2.gz AKJUONAVPYOACV-UHFFFAOYSA-N -1 3 185.223 0.515 10 0 ACAEHM CC(C)(C)C[C@H]1NC(=O)[N-]C1=O 61839628 166356180 /nfs/dbraw/zinc/35/61/80/166356180.db2.gz UJEHQPQJFWLDRK-RXMQYKEDSA-N -1 3 170.212 0.631 10 0 ACAEHM CC(C)(C)C[C@@H](N)c1nnn[n-]1 61840721 166356340 /nfs/dbraw/zinc/35/63/40/166356340.db2.gz COQBIJHTYRUYIC-RXMQYKEDSA-N -1 3 169.232 0.636 10 0 ACAEHM CC(C)(C)C[C@@H]1NC(=O)[N-]C1=O 61839629 166357280 /nfs/dbraw/zinc/35/72/80/166357280.db2.gz UJEHQPQJFWLDRK-YFKPBYRVSA-N -1 3 170.212 0.631 10 0 ACAEHM CC(C)(C)N1CC(=O)[N-]C1=O 34380652 166359499 /nfs/dbraw/zinc/35/94/99/166359499.db2.gz ALOBQHFLOZICCD-UHFFFAOYSA-N -1 3 156.185 0.337 10 0 ACAEHM CC(C)(C)n1[n-]c(CN)cc1=O 82633429 166360286 /nfs/dbraw/zinc/36/02/86/166360286.db2.gz XXAYXGMTAUWZDS-UHFFFAOYSA-N -1 3 169.228 0.332 10 0 ACAEHM CC(C)(C)NNc1nc[n-]c(=O)c1N 40796393 166365629 /nfs/dbraw/zinc/36/56/29/166365629.db2.gz NVDNYAVLRROFKM-UHFFFAOYSA-N -1 3 197.242 0.067 10 0 ACAEHM CC(C)(C)Nc1cc(=O)[n-]c(N)n1 58825182 166366234 /nfs/dbraw/zinc/36/62/34/166366234.db2.gz XPVNNXMOWBUEFT-UHFFFAOYSA-N -1 3 182.227 0.563 10 0 ACAEHM CC(C)(C)Nc1nc[n-]c(=O)c1N 40680665 166367990 /nfs/dbraw/zinc/36/79/90/166367990.db2.gz GDSUMSQDXNULGB-UHFFFAOYSA-N -1 3 182.227 0.563 10 0 ACAEHM CC(C)(C)c1cc(=O)[n-]c(CN)n1 70947527 166382893 /nfs/dbraw/zinc/38/28/93/166382893.db2.gz MAACHAKCHHAQJG-UHFFFAOYSA-N -1 3 181.239 0.526 10 0 ACAEHM CC(C)(C)c1cc([N-]C(=O)CO)on1 36757601 166383025 /nfs/dbraw/zinc/38/30/25/166383025.db2.gz QYMOEFKZENXOPB-UHFFFAOYSA-N -1 3 198.222 0.903 10 0 ACAEHM CC(C)(C)c1nc(=O)nc([O-])o1 39140519 166386232 /nfs/dbraw/zinc/38/62/32/166386232.db2.gz REIMZWALIHEGBZ-UHFFFAOYSA-N -1 3 170.168 0.021 10 0 ACAEHM CC(C)(C)c1nc(=O)[n-]c(=O)o1 39140519 166386234 /nfs/dbraw/zinc/38/62/34/166386234.db2.gz REIMZWALIHEGBZ-UHFFFAOYSA-N -1 3 170.168 0.021 10 0 ACAEHM CC(C)(C)c1nc([O-])nc(=O)o1 39140519 166386235 /nfs/dbraw/zinc/38/62/35/166386235.db2.gz REIMZWALIHEGBZ-UHFFFAOYSA-N -1 3 170.168 0.021 10 0 ACAEHM CC(C)(C)c1nc(N)cc(=O)[n-]1 20594165 166389712 /nfs/dbraw/zinc/38/97/12/166389712.db2.gz AUWHUJLTQWUELM-UHFFFAOYSA-N -1 3 167.212 0.650 10 0 ACAEHM CC(C)(C)c1ncc(CN)c(=O)[n-]1 82635141 166390796 /nfs/dbraw/zinc/39/07/96/166390796.db2.gz XSRPVGCSJDHADP-UHFFFAOYSA-N -1 3 181.239 0.526 10 0 ACAEHM CC(C)(C)c1[nH]c(N)nc1C(=O)[O-] 77270665 166390831 /nfs/dbraw/zinc/39/08/31/166390831.db2.gz MCHIHPATTRVJDX-UHFFFAOYSA-N -1 3 183.211 0.988 10 0 ACAEHM CC(C)(CC(=O)[O-])N1CCOCC1 70821482 166391142 /nfs/dbraw/zinc/39/11/42/166391142.db2.gz XABFRIQEZLSERP-UHFFFAOYSA-N -1 3 187.239 0.572 10 0 ACAEHM CC(C)CCCOC[C@@H](N)C(=O)[O-] 45474770 166438378 /nfs/dbraw/zinc/43/83/78/166438378.db2.gz KEIFOXGMHNDGDL-MRVPVSSYSA-N -1 3 189.255 0.851 10 0 ACAEHM C[C@H](Cn1c(=O)[n-][nH]c1=S)C1CC1 133763732 343926170 /nfs/dbraw/zinc/92/61/70/343926170.db2.gz AKGYPWNFCWMLKG-RXMQYKEDSA-N -1 3 199.279 0.906 10 0 ACAEHM C[C@@H]1O[C@H](C)Cc2[nH]c(=O)[n-]c(=O)c21 133763672 343926293 /nfs/dbraw/zinc/92/62/93/343926293.db2.gz QRNFTGIODSXIDG-UHNVWZDZSA-N -1 3 196.206 0.085 10 0 ACAEHM CC(C)c1[nH]c(N)nc1C(=O)[O-] 77263261 166638826 /nfs/dbraw/zinc/63/88/26/166638826.db2.gz CRXXKUFAQSNQCG-UHFFFAOYSA-N -1 3 169.184 0.814 10 0 ACAEHM CCCCCNc1cc(=O)[n-]c(=O)[nH]1 1750736 166866183 /nfs/dbraw/zinc/86/61/83/166866183.db2.gz ZUBHNBOPGWNUMZ-UHFFFAOYSA-N -1 3 197.238 0.665 10 0 ACAEHM CCCNc1nccc(=O)[n-]1 2606560 167007939 /nfs/dbraw/zinc/00/79/39/167007939.db2.gz LKWXVXMHIBNWMT-UHFFFAOYSA-N -1 3 153.185 0.592 10 0 ACAEHM CCCNc1nc[n-]c(=O)c1N 40707878 167008404 /nfs/dbraw/zinc/00/84/04/167008404.db2.gz MKALQIRCCKNCTN-UHFFFAOYSA-N -1 3 168.200 0.174 10 0 ACAEHM CCCNc1nc(C)cc(=O)[n-]1 5923870 167009005 /nfs/dbraw/zinc/00/90/05/167009005.db2.gz URYDPVVRLNFGTP-UHFFFAOYSA-N -1 3 167.212 0.900 10 0 ACAEHM CCCNc1ncc(CCO)c(=O)[n-]1 58823458 167009595 /nfs/dbraw/zinc/00/95/95/167009595.db2.gz DNCVSYTZZWHWCA-UHFFFAOYSA-N -1 3 197.238 0.127 10 0 ACAEHM CCCOC(=O)N(C)[O-] 5298813 167010546 /nfs/dbraw/zinc/01/05/46/167010546.db2.gz WUGXIZBRANVOBT-UHFFFAOYSA-N -1 3 133.147 0.854 10 0 ACAEHM CCCOC(=O)c1cnn[n-]1 39201100 167010993 /nfs/dbraw/zinc/01/09/93/167010993.db2.gz BIJIDFPHFNRRLV-UHFFFAOYSA-N -1 3 155.157 0.372 10 0 ACAEHM CCCOC(=O)c1c[n-]nn1 39201100 167010995 /nfs/dbraw/zinc/01/09/95/167010995.db2.gz BIJIDFPHFNRRLV-UHFFFAOYSA-N -1 3 155.157 0.372 10 0 ACAEHM CCCOC(=O)c1ncc[n-]1 39057767 167011773 /nfs/dbraw/zinc/01/17/73/167011773.db2.gz ZUQBBZCUTPYAEZ-UHFFFAOYSA-N -1 3 154.169 0.977 10 0 ACAEHM CCCOC(=O)c1cn[n-]c1 51668440 167012654 /nfs/dbraw/zinc/01/26/54/167012654.db2.gz IKAVVRJQTZUUES-UHFFFAOYSA-N -1 3 154.169 0.977 10 0 ACAEHM CCCOC([O-])=NC(N)=O 13311212 167012744 /nfs/dbraw/zinc/01/27/44/167012744.db2.gz CJTCFFRJBBMUBJ-UHFFFAOYSA-N -1 3 146.146 0.201 10 0 ACAEHM CCCOC(=O)N=C(N)[O-] 13311212 167012746 /nfs/dbraw/zinc/01/27/46/167012746.db2.gz CJTCFFRJBBMUBJ-UHFFFAOYSA-N -1 3 146.146 0.201 10 0 ACAEHM CCCOC(=O)[N-]C(N)=O 13311212 167012747 /nfs/dbraw/zinc/01/27/47/167012747.db2.gz CJTCFFRJBBMUBJ-UHFFFAOYSA-N -1 3 146.146 0.201 10 0 ACAEHM CCCOCc1n[n-]sc1=NN 51149590 167013883 /nfs/dbraw/zinc/01/38/83/167013883.db2.gz NUSPPZSKCMIHCP-UHFFFAOYSA-N -1 3 188.256 0.750 10 0 ACAEHM CCCOCc1nccc(=O)[n-]1 44652953 167014078 /nfs/dbraw/zinc/01/40/78/167014078.db2.gz WCYOLDXABVXGPQ-UHFFFAOYSA-N -1 3 168.196 0.697 10 0 ACAEHM CCCOc1cc(=O)[n-]c(C)n1 39121068 167017616 /nfs/dbraw/zinc/01/76/16/167017616.db2.gz VYRVSPBORLPKQK-UHFFFAOYSA-N -1 3 168.196 0.867 10 0 ACAEHM CCC[C@@H](C)[C@H](N)c1nnn[n-]1 49954483 167038356 /nfs/dbraw/zinc/03/83/56/167038356.db2.gz VPVYZIYRSPFTCF-RITPCOANSA-N -1 3 169.232 0.636 10 0 ACAEHM CCC[C@@](C)(N)c1n[nH]c(=O)[n-]1 42040164 167060533 /nfs/dbraw/zinc/06/05/33/167060533.db2.gz LOSQVPBLNLDFTQ-SSDOTTSWSA-N -1 3 170.216 0.072 10 0 ACAEHM CCC[C@](C)(N)c1n[nH]c(=O)[n-]1 42040161 167094874 /nfs/dbraw/zinc/09/48/74/167094874.db2.gz LOSQVPBLNLDFTQ-ZETCQYMHSA-N -1 3 170.216 0.072 10 0 ACAEHM CCCc1c(N)nc(C)[n-]c1=O 33639362 167098460 /nfs/dbraw/zinc/09/84/60/167098460.db2.gz BJQUSXNOSUWNPN-UHFFFAOYSA-N -1 3 167.212 0.613 10 0 ACAEHM CCCc1c([O-])nc(CC)[nH]c1=O 35287794 167098762 /nfs/dbraw/zinc/09/87/62/167098762.db2.gz OXTHKVGVVZQTPO-UHFFFAOYSA-N -1 3 182.223 0.990 10 0 ACAEHM CCCc1cc([O-])nc(=O)o1 196544535 167098953 /nfs/dbraw/zinc/09/89/53/167098953.db2.gz SKXARKZUSKVNAC-UHFFFAOYSA-N -1 3 155.153 0.281 10 0 ACAEHM CCCc1cc(=O)[n-]c(=O)o1 196544535 167098956 /nfs/dbraw/zinc/09/89/56/167098956.db2.gz SKXARKZUSKVNAC-UHFFFAOYSA-N -1 3 155.153 0.281 10 0 ACAEHM CCCc1cc(=O)[n-]c([C@H](C)N)n1 71396788 167099808 /nfs/dbraw/zinc/09/98/08/167099808.db2.gz ALBXLRYCUYPLAU-LURJTMIESA-N -1 3 181.239 0.742 10 0 ACAEHM CCCc1cc(=O)[n-]c(N(C)C)n1 42372622 167100580 /nfs/dbraw/zinc/10/05/80/167100580.db2.gz QFYKPIHHPFFQIQ-UHFFFAOYSA-N -1 3 181.239 0.788 10 0 ACAEHM CCCc1cc(=O)[n-]c([C@@H](C)N)n1 71396787 167101310 /nfs/dbraw/zinc/10/13/10/167101310.db2.gz ALBXLRYCUYPLAU-ZCFIWIBFSA-N -1 3 181.239 0.742 10 0 ACAEHM CCCc1c(N)nc[n-]c1=O 33639364 167101474 /nfs/dbraw/zinc/10/14/74/167101474.db2.gz QIZNVEHPEPIHKF-UHFFFAOYSA-N -1 3 153.185 0.305 10 0 ACAEHM CCCc1cc(=O)c2nncn2[n-]1 72417158 167101834 /nfs/dbraw/zinc/10/18/34/167101834.db2.gz UDGIOSROXZXCJG-UHFFFAOYSA-N -1 3 178.195 0.782 10 0 ACAEHM CCCc1cc([O-])c2nncn2n1 72417158 167101835 /nfs/dbraw/zinc/10/18/35/167101835.db2.gz UDGIOSROXZXCJG-UHFFFAOYSA-N -1 3 178.195 0.782 10 0 ACAEHM CCCc1cnc(N)[n-]c1=O 5114726 167107734 /nfs/dbraw/zinc/10/77/34/167107734.db2.gz GKFNDRPUTJALNA-UHFFFAOYSA-N -1 3 153.185 0.305 10 0 ACAEHM CCCc1nc(N)c(C)c(=O)[n-]1 82450740 167108989 /nfs/dbraw/zinc/10/89/89/167108989.db2.gz YXVMBTGGJAZHLV-UHFFFAOYSA-N -1 3 167.212 0.613 10 0 ACAEHM CCCc1nc(C)[n-]c(=O)c1CN 77269095 167109068 /nfs/dbraw/zinc/10/90/68/167109068.db2.gz CGLMBQDVNUNEFI-UHFFFAOYSA-N -1 3 181.239 0.490 10 0 ACAEHM CCCc1[nH]c(N)nc1C(=O)[O-] 77263257 167109202 /nfs/dbraw/zinc/10/92/02/167109202.db2.gz XBMUTVSKSZKFRU-UHFFFAOYSA-N -1 3 169.184 0.643 10 0 ACAEHM CCCc1nc(COC)cc(=O)[n-]1 51700057 167110423 /nfs/dbraw/zinc/11/04/23/167110423.db2.gz BSSZRWVRAPYUIU-UHFFFAOYSA-N -1 3 182.223 0.869 10 0 ACAEHM CCCc1nc(N)cc(=O)[n-]1 37507693 167110495 /nfs/dbraw/zinc/11/04/95/167110495.db2.gz VTNZGACAMMAPPI-UHFFFAOYSA-N -1 3 153.185 0.305 10 0 ACAEHM CCCc1nc([O-])c(CC)c(=O)[nH]1 35287832 167110504 /nfs/dbraw/zinc/11/05/04/167110504.db2.gz SVVQREIRVVSBHB-UHFFFAOYSA-N -1 3 182.223 0.990 10 0 ACAEHM CCCc1nc([O-])cc(=O)[nH]1 39204815 167110532 /nfs/dbraw/zinc/11/05/32/167110532.db2.gz DCQLRSMJZLGVJJ-UHFFFAOYSA-N -1 3 154.169 0.428 10 0 ACAEHM CCCc1nc(C)c(CCO)c(=O)[n-]1 58056965 167110776 /nfs/dbraw/zinc/11/07/76/167110776.db2.gz BLUCLWHZXHJBGC-UHFFFAOYSA-N -1 3 196.250 0.566 10 0 ACAEHM CCCc1nc(C)c(CN)c(=O)[n-]1 82635158 167111322 /nfs/dbraw/zinc/11/13/22/167111322.db2.gz BGBCJYKGPBQCHA-UHFFFAOYSA-N -1 3 181.239 0.490 10 0 ACAEHM CCCc1nc2[n-]ncc2c(=O)[nH]1 26569699 167112231 /nfs/dbraw/zinc/11/22/31/167112231.db2.gz WJAMSGLYNDIKLO-UHFFFAOYSA-N -1 3 178.195 0.599 10 0 ACAEHM CCCc1noc(-c2nc(N)n[n-]2)n1 55169936 167114858 /nfs/dbraw/zinc/11/48/58/167114858.db2.gz MIYREMRXRAMXJQ-UHFFFAOYSA-N -1 3 194.198 0.389 10 0 ACAEHM CCCc1noc(-c2nnc(N)[n-]2)n1 55169936 167114862 /nfs/dbraw/zinc/11/48/62/167114862.db2.gz MIYREMRXRAMXJQ-UHFFFAOYSA-N -1 3 194.198 0.389 10 0 ACAEHM CCCc1noc(-c2n[n-]c(N)n2)n1 55169936 167114865 /nfs/dbraw/zinc/11/48/65/167114865.db2.gz MIYREMRXRAMXJQ-UHFFFAOYSA-N -1 3 194.198 0.389 10 0 ACAEHM CCCn1nnc2c(=O)[n-]cnc21 253577103 167125353 /nfs/dbraw/zinc/12/53/53/167125353.db2.gz WQNFIHVQELAEFF-UHFFFAOYSA-N -1 3 179.183 0.337 10 0 ACAEHM CCCn1nnc2c(=O)[n-]c(C)nc21 253573167 167125628 /nfs/dbraw/zinc/12/56/28/167125628.db2.gz RCNSJPLCPWEQDO-UHFFFAOYSA-N -1 3 193.210 0.645 10 0 ACAEHM CCCn1ncc2c(=O)[n-]nnc21 74942479 167125796 /nfs/dbraw/zinc/12/57/96/167125796.db2.gz OZLZWZCCBZPHJI-UHFFFAOYSA-N -1 3 179.183 0.337 10 0 ACAEHM CCN(C(N)=S)c1ncccc1[O-] 39117155 167130040 /nfs/dbraw/zinc/13/00/40/167130040.db2.gz RUUKNDHMFUBSEN-UHFFFAOYSA-N -1 3 197.263 0.857 10 0 ACAEHM CCN(C)Cc1n[n-]sc1=NN 51147280 167144202 /nfs/dbraw/zinc/14/42/02/167144202.db2.gz XFPKWUREOXGCDW-UHFFFAOYSA-N -1 3 187.272 0.275 10 0 ACAEHM CCN(C/C=C/C(=O)[O-])CCOC 51859736 167150697 /nfs/dbraw/zinc/15/06/97/167150697.db2.gz PKUUJYSWOWMPPG-SNAWJCMRSA-N -1 3 187.239 0.596 10 0 ACAEHM CCN(CC(N)=S)[C@H](C)C(=O)[O-] 45063284 167156309 /nfs/dbraw/zinc/15/63/09/167156309.db2.gz OPEXJFSPPLWIMY-RXMQYKEDSA-N -1 3 190.268 0.068 10 0 ACAEHM CCN(CC(=O)[O-])c1ccncc1 38017406 167156725 /nfs/dbraw/zinc/15/67/25/167156725.db2.gz ZZZIPQXVKZZPHR-UHFFFAOYSA-N -1 3 180.207 0.993 10 0 ACAEHM CCN(CC(N)=S)[C@@H](C)C(=O)[O-] 45063282 167158929 /nfs/dbraw/zinc/15/89/29/167158929.db2.gz OPEXJFSPPLWIMY-YFKPBYRVSA-N -1 3 190.268 0.068 10 0 ACAEHM CCN(CC)c1nc([O-])cs1 90450314 167162751 /nfs/dbraw/zinc/16/27/51/167162751.db2.gz UWPTWVKHUFJVNV-UHFFFAOYSA-N -1 3 172.253 0.958 10 0 ACAEHM CCN(CC)c1cc(=O)[n-]c(N)n1 58825092 167171870 /nfs/dbraw/zinc/17/18/70/167171870.db2.gz HJNYLWHTFLOBPI-UHFFFAOYSA-N -1 3 182.227 0.198 10 0 ACAEHM CCN(CC)c1nc([O-])cc(=O)[nH]1 82473650 167175144 /nfs/dbraw/zinc/17/51/44/167175144.db2.gz QLQQHEHEBSZVAM-UHFFFAOYSA-N -1 3 183.211 0.322 10 0 ACAEHM CCN(CC)c1nc(O)cc(=O)[n-]1 82473650 167175147 /nfs/dbraw/zinc/17/51/47/167175147.db2.gz QLQQHEHEBSZVAM-UHFFFAOYSA-N -1 3 183.211 0.322 10 0 ACAEHM CCN(CC)c1nccc(=O)[n-]1 40887712 167176147 /nfs/dbraw/zinc/17/61/47/167176147.db2.gz ZRVKDGHDCOMYDX-UHFFFAOYSA-N -1 3 167.212 0.616 10 0 ACAEHM CCN(CC)c1nc[n-]c(=O)c1N 40723304 167176992 /nfs/dbraw/zinc/17/69/92/167176992.db2.gz SHXGUOYFQVNVDL-UHFFFAOYSA-N -1 3 182.227 0.198 10 0 ACAEHM CCN(CC)c1nc(N)cc(=O)[n-]1 40887700 167177075 /nfs/dbraw/zinc/17/70/75/167177075.db2.gz KQHYTSDEXCMGAO-UHFFFAOYSA-N -1 3 182.227 0.198 10 0 ACAEHM CCN1C(=O)[N-]C(=O)C(C)(C)C1=O 1641479 167199806 /nfs/dbraw/zinc/19/98/06/167199806.db2.gz YDLCGJZCNJHDEM-UHFFFAOYSA-N -1 3 184.195 0.111 10 0 ACAEHM CCN1CCC(c2n[n-]c(=O)o2)CC1 336264850 167203232 /nfs/dbraw/zinc/20/32/32/167203232.db2.gz QLKAVGJSXRHZNQ-UHFFFAOYSA-N -1 3 197.238 0.975 10 0 ACAEHM CCN1CCN(C/C=C/C(=O)[O-])CC1 51859339 167214679 /nfs/dbraw/zinc/21/46/79/167214679.db2.gz ZKWCJDNTTJBPJY-ONEGZZNKSA-N -1 3 198.266 0.265 10 0 ACAEHM CCN1CCc2nc(C)[n-]c(=O)c2C1 73667199 167221708 /nfs/dbraw/zinc/22/17/08/167221708.db2.gz RAGMKDCLTQHSKT-UHFFFAOYSA-N -1 3 193.250 0.456 10 0 ACAEHM CCN1CCn2cnc(C(=O)[O-])c2C1 82386637 167224848 /nfs/dbraw/zinc/22/48/48/167224848.db2.gz RPVYFRQRNYNMAQ-UHFFFAOYSA-N -1 3 195.222 0.417 10 0 ACAEHM CCNC(=O)NCc1ncccc1[O-] 335052478 167243386 /nfs/dbraw/zinc/24/33/86/167243386.db2.gz VUGXRKMONUPCNC-UHFFFAOYSA-N -1 3 195.222 0.606 10 0 ACAEHM Cc1[nH]c(=NN(C)C)ncc1C(=O)[O-] 134373797 343942058 /nfs/dbraw/zinc/94/20/58/343942058.db2.gz VHTVULCLLTVCBH-UHFFFAOYSA-N -1 3 196.210 0.372 10 0 ACAEHM Cc1nc(NN(C)C)ncc1C(=O)[O-] 134373797 343942059 /nfs/dbraw/zinc/94/20/59/343942059.db2.gz VHTVULCLLTVCBH-UHFFFAOYSA-N -1 3 196.210 0.372 10 0 ACAEHM CCNC(=O)c1ccc2n[n-]nc2c1 5285397 167253370 /nfs/dbraw/zinc/25/33/70/167253370.db2.gz ATDAWOLVJDIFNE-UHFFFAOYSA-N -1 3 190.206 0.708 10 0 ACAEHM CC[N-]C(=S)OCC 5459724 167255624 /nfs/dbraw/zinc/25/56/24/167255624.db2.gz CMGLSTYFWSQNEC-UHFFFAOYSA-N -1 3 133.216 0.917 10 0 ACAEHM CCNCc1cc(C(=O)[O-])no1 16942482 167273521 /nfs/dbraw/zinc/27/35/21/167273521.db2.gz RSLCLEQPHNHZPQ-UHFFFAOYSA-N -1 3 170.168 0.482 10 0 ACAEHM CC[N-]S(=O)(=O)C(F)F 37064496 167280447 /nfs/dbraw/zinc/28/04/47/167280447.db2.gz GXXZFUWSSRROGY-UHFFFAOYSA-N -1 3 159.157 0.148 10 0 ACAEHM CC[N-]S(=O)(=O)c1cscn1 335441886 167281017 /nfs/dbraw/zinc/28/10/17/167281017.db2.gz VSODWEGZZMYWJI-UHFFFAOYSA-N -1 3 192.265 0.441 10 0 ACAEHM CCN[C@@](C)(C(=O)[O-])c1ccccn1 37181473 167293453 /nfs/dbraw/zinc/29/34/53/167293453.db2.gz MBUVIZFLZRRMHO-SNVBAGLBSA-N -1 3 194.234 0.991 10 0 ACAEHM CCN[C@](C)(C(=O)[O-])c1ccccn1 37181471 167303902 /nfs/dbraw/zinc/30/39/02/167303902.db2.gz MBUVIZFLZRRMHO-JTQLQIEISA-N -1 3 194.234 0.991 10 0 ACAEHM CCNc1nccc(=O)[n-]1 1281307 167312023 /nfs/dbraw/zinc/31/20/23/167312023.db2.gz VKFVYHAZNOQVGN-UHFFFAOYSA-N -1 3 139.158 0.202 10 0 ACAEHM CCNc1nc(C)cc(=O)[n-]1 5625427 167312605 /nfs/dbraw/zinc/31/26/05/167312605.db2.gz FGGJSYHDZAQGEL-UHFFFAOYSA-N -1 3 153.185 0.510 10 0 ACAEHM CCNc1nc(=O)[n-]cc1F 253567274 167313350 /nfs/dbraw/zinc/31/33/50/167313350.db2.gz JXBRXKOMZWLBPY-UHFFFAOYSA-N -1 3 157.148 0.753 10 0 ACAEHM CCNc1nc(C)[n-]c(=O)c1C 34136004 167314704 /nfs/dbraw/zinc/31/47/04/167314704.db2.gz ZEQSIMGMDKZNDZ-UHFFFAOYSA-N -1 3 167.212 0.819 10 0 ACAEHM CCNn1[n-]cc2c(=O)ccc(N)c1-2 89200777 167315540 /nfs/dbraw/zinc/31/55/40/167315540.db2.gz DQACEMBEVKRISZ-UHFFFAOYSA-N -1 3 192.222 0.888 10 0 ACAEHM CCNn1ncc2c([O-])ccc(N)c21 89200777 167315541 /nfs/dbraw/zinc/31/55/41/167315541.db2.gz DQACEMBEVKRISZ-UHFFFAOYSA-N -1 3 192.222 0.888 10 0 ACAEHM CCOC([O-])=NC(=O)NC 39348726 167341013 /nfs/dbraw/zinc/34/10/13/167341013.db2.gz BOIKBVWVSJYDTE-UHFFFAOYSA-N -1 3 146.146 0.072 10 0 ACAEHM CCOC(=O)N=C([O-])NC 39348726 167341014 /nfs/dbraw/zinc/34/10/14/167341014.db2.gz BOIKBVWVSJYDTE-UHFFFAOYSA-N -1 3 146.146 0.072 10 0 ACAEHM CCOC(=O)[N-]C(=O)NC 39348726 167341016 /nfs/dbraw/zinc/34/10/16/167341016.db2.gz BOIKBVWVSJYDTE-UHFFFAOYSA-N -1 3 146.146 0.072 10 0 ACAEHM CCOC([O-])=NC(=S)N(C)C 3467706 167341200 /nfs/dbraw/zinc/34/12/00/167341200.db2.gz CKOAOTLAOHUQNB-UHFFFAOYSA-N -1 3 176.241 0.579 10 0 ACAEHM CCOC(=O)[N-]C(=S)N(C)C 3467706 167341203 /nfs/dbraw/zinc/34/12/03/167341203.db2.gz CKOAOTLAOHUQNB-UHFFFAOYSA-N -1 3 176.241 0.579 10 0 ACAEHM CCOC([O-])=NC(=O)C1CC1 39065146 167342189 /nfs/dbraw/zinc/34/21/89/167342189.db2.gz QWRISQNNBIOHNM-UHFFFAOYSA-N -1 3 157.169 0.669 10 0 ACAEHM CCOC(=O)[N-]C(=O)C1CC1 39065146 167342193 /nfs/dbraw/zinc/34/21/93/167342193.db2.gz QWRISQNNBIOHNM-UHFFFAOYSA-N -1 3 157.169 0.669 10 0 ACAEHM CCOC([O-])=NC(=S)NN(C)C 3138284 167342954 /nfs/dbraw/zinc/34/29/54/167342954.db2.gz YDTHZRDWMCCGTQ-UHFFFAOYSA-N -1 3 191.256 0.084 10 0 ACAEHM CCOC(=O)[N-]C(=S)NN(C)C 3138284 167342957 /nfs/dbraw/zinc/34/29/57/167342957.db2.gz YDTHZRDWMCCGTQ-UHFFFAOYSA-N -1 3 191.256 0.084 10 0 ACAEHM CCOC(=O)N1[N-]C(=O)CC1(C)C 5022986 167343370 /nfs/dbraw/zinc/34/33/70/167343370.db2.gz ITDQRGPAXICKOY-UHFFFAOYSA-N -1 3 186.211 0.658 10 0 ACAEHM CCOC(=O)Nc1ccnc(=O)[n-]1 75576192 167345315 /nfs/dbraw/zinc/34/53/15/167345315.db2.gz MNEXOCHOUJNLMB-UHFFFAOYSA-N -1 3 183.167 0.751 10 0 ACAEHM CCOC(=O)[N-]c1nccc(=O)[nH]1 75576193 167346277 /nfs/dbraw/zinc/34/62/77/167346277.db2.gz GZRNSDKLWOWOLF-UHFFFAOYSA-N -1 3 183.167 0.751 10 0 ACAEHM CCOC(=O)C(F)=C([O-])CF 105334404 167348393 /nfs/dbraw/zinc/34/83/93/167348393.db2.gz DBIGLYQTWDJYJI-YFKPBYRVSA-N -1 3 166.123 0.426 10 0 ACAEHM CCOC(=O)C(F)=C([O-])CF 105334398 167358388 /nfs/dbraw/zinc/35/83/88/167358388.db2.gz DBIGLYQTWDJYJI-RXMQYKEDSA-N -1 3 166.123 0.426 10 0 ACAEHM CCOC(=O)c1[n-]c(=O)sc1N 39083331 167366089 /nfs/dbraw/zinc/36/60/89/167366089.db2.gz QYCANKWRHCHUEN-UHFFFAOYSA-N -1 3 188.208 0.195 10 0 ACAEHM CCOC(=O)C1=CC([O-])=NC1 45800827 167366448 /nfs/dbraw/zinc/36/64/48/167366448.db2.gz VREXXKZUAUVXMR-UHFFFAOYSA-N -1 3 155.153 0.897 10 0 ACAEHM CCOC(=O)c1cc([O-])c(=O)[nH]c1C 140564964 167369543 /nfs/dbraw/zinc/36/95/43/167369543.db2.gz YNBZPNYQZMZCEC-UHFFFAOYSA-N -1 3 197.190 0.566 10 0 ACAEHM CCOC(=O)c1cc(=O)c(N)c[n-]1 95761651 167369722 /nfs/dbraw/zinc/36/97/22/167369722.db2.gz MDTUYZGVVLUGAX-UHFFFAOYSA-N -1 3 182.179 0.134 10 0 ACAEHM CCOC(=O)c1ccn([O-])n1 39057881 167372641 /nfs/dbraw/zinc/37/26/41/167372641.db2.gz PGBPMGLDQFJPCG-UHFFFAOYSA-N -1 3 156.141 0.297 10 0 ACAEHM CCOC(=O)c1nn[n-]c1CC 39058739 167374249 /nfs/dbraw/zinc/37/42/49/167374249.db2.gz KVRDGYNDJQKGQE-UHFFFAOYSA-N -1 3 169.184 0.544 10 0 ACAEHM CCOC(=O)c1[n-]nnc1CC 39058739 167374251 /nfs/dbraw/zinc/37/42/51/167374251.db2.gz KVRDGYNDJQKGQE-UHFFFAOYSA-N -1 3 169.184 0.544 10 0 ACAEHM CCOC(=O)c1n[n-]nc1CC 39058739 167374253 /nfs/dbraw/zinc/37/42/53/167374253.db2.gz KVRDGYNDJQKGQE-UHFFFAOYSA-N -1 3 169.184 0.544 10 0 ACAEHM CCOC(=O)c1cn[n-]c1F 72190594 167376322 /nfs/dbraw/zinc/37/63/22/167376322.db2.gz LTRTWPCIAUFSIF-UHFFFAOYSA-N -1 3 158.132 0.726 10 0 ACAEHM CCOC(=O)c1c[n-]nc1F 72190594 167376324 /nfs/dbraw/zinc/37/63/24/167376324.db2.gz LTRTWPCIAUFSIF-UHFFFAOYSA-N -1 3 158.132 0.726 10 0 ACAEHM CCOC(=S)[N-]C 33841224 167377849 /nfs/dbraw/zinc/37/78/49/167377849.db2.gz PTQVKYJDNZLWCR-UHFFFAOYSA-N -1 3 119.189 0.527 10 0 ACAEHM CCOC(OCC)c1cn[n-]n1 9471402 167380753 /nfs/dbraw/zinc/38/07/53/167380753.db2.gz GJTHOZWMTLGPNI-UHFFFAOYSA-N -1 3 171.200 0.876 10 0 ACAEHM CCOCc1occ(O)c(=O)c1[O-] 13328161 167398787 /nfs/dbraw/zinc/39/87/87/167398787.db2.gz TWAONCHXNZRCCW-UHFFFAOYSA-N -1 3 186.163 0.588 10 0 biogenic,in-vitro ACAEHM CCON=C([O-])OCC 39234959 167399979 /nfs/dbraw/zinc/39/99/79/167399979.db2.gz PFRXHIHQOZQFFV-UHFFFAOYSA-N -1 3 133.147 0.684 10 0 ACAEHM CCO[N-]C(=O)OCC 39234959 167399980 /nfs/dbraw/zinc/39/99/80/167399980.db2.gz PFRXHIHQOZQFFV-UHFFFAOYSA-N -1 3 133.147 0.684 10 0 ACAEHM CC[C@@](C)(F)[C@@H](N)C(=O)[O-] 1587038 167576293 /nfs/dbraw/zinc/57/62/93/167576293.db2.gz WXOSQQPMGMMDRJ-UJURSFKZSA-N -1 3 149.165 0.537 10 0 ACAEHM CC[C@H](C)C(=O)[N-]OC 34577180 167597175 /nfs/dbraw/zinc/59/71/75/167597175.db2.gz JFQLPXPZSKCORC-YFKPBYRVSA-N -1 3 131.175 0.710 10 0 ACAEHM CC[C@H](F)[C@@H](N)C(=O)[O-] 34182855 167650985 /nfs/dbraw/zinc/65/09/85/167650985.db2.gz FFBPWYMQRDXRER-IUYQGCFVSA-N -1 3 135.138 0.146 10 0 ACAEHM CCc1cc(=O)[n-]c([C@@H]2CCOC2)n1 51691254 167722738 /nfs/dbraw/zinc/72/27/38/167722738.db2.gz NGYWOJAFBRXZPT-SSDOTTSWSA-N -1 3 194.234 0.836 10 0 ACAEHM CCn1ccnc1NCC(=O)[O-] 50607646 167805708 /nfs/dbraw/zinc/80/57/08/167805708.db2.gz YIWLCRPULORMOU-UHFFFAOYSA-N -1 3 169.184 0.400 10 0 ACAEHM CN(C)C(=O)c1c(N)cccc1[O-] 95711381 167825635 /nfs/dbraw/zinc/82/56/35/167825635.db2.gz FOEWKFMXZVNCPX-UHFFFAOYSA-N -1 3 180.207 0.676 10 0 ACAEHM CN(Cc1ccco1)C[C@@H](N)C(=O)[O-] 43700065 167887926 /nfs/dbraw/zinc/88/79/26/167887926.db2.gz DPNSZDBDNDEHMI-MRVPVSSYSA-N -1 3 198.222 0.123 10 0 ACAEHM CN1C(=O)[N-]C(=O)[C@@H]1c1cccnc1 49806639 167896522 /nfs/dbraw/zinc/89/65/22/167896522.db2.gz AAZDYXHPGOBBEE-ZETCQYMHSA-N -1 3 191.190 0.304 10 0 ACAEHM CNC(=O)NCc1ncccc1[O-] 307412343 167964218 /nfs/dbraw/zinc/96/42/18/167964218.db2.gz QVRNTLXCQFSGES-UHFFFAOYSA-N -1 3 181.195 0.216 10 0 ACAEHM CNC(=O)c1ccc([O-])cc1NC 95713424 167976424 /nfs/dbraw/zinc/97/64/24/167976424.db2.gz FVRQLYZHFOKVGO-UHFFFAOYSA-N -1 3 180.207 0.794 10 0 ACAEHM CNC[P@@](C)(=O)[O-] 27837725 168014199 /nfs/dbraw/zinc/01/41/99/168014199.db2.gz NKKBRHFRJZUQDL-UHFFFAOYSA-N -1 3 123.092 0.064 10 0 ACAEHM CNC[P@](C)(=O)[O-] 27837725 168014201 /nfs/dbraw/zinc/01/42/01/168014201.db2.gz NKKBRHFRJZUQDL-UHFFFAOYSA-N -1 3 123.092 0.064 10 0 ACAEHM CNCc1cc(C(=O)[O-])no1 16942479 168016152 /nfs/dbraw/zinc/01/61/52/168016152.db2.gz YLWTUVGTHMKNAO-UHFFFAOYSA-N -1 3 156.141 0.092 10 0 ACAEHM CNCc1cn2cccc([O-])c2n1 76790341 168019575 /nfs/dbraw/zinc/01/95/75/168019575.db2.gz BHYFAZHPIMVKAR-UHFFFAOYSA-N -1 3 177.207 0.759 10 0 ACAEHM CNCc1[nH]nc(C)c1C(=O)[O-] 82529173 168022129 /nfs/dbraw/zinc/02/21/29/168022129.db2.gz ISRKJZBNUJTIKZ-UHFFFAOYSA-N -1 3 169.184 0.136 10 0 ACAEHM CNCc1nc(C(=O)[O-])cs1 83340095 168023482 /nfs/dbraw/zinc/02/34/82/168023482.db2.gz LTQDFDLHWMWTCO-UHFFFAOYSA-N -1 3 172.209 0.561 10 0 ACAEHM CNCc1scnc1C(=O)[O-] 57354268 168027045 /nfs/dbraw/zinc/02/70/45/168027045.db2.gz IRDHQHPTCAOOIE-UHFFFAOYSA-N -1 3 172.209 0.561 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1c(C)n[nH]c1C 76171583 168027650 /nfs/dbraw/zinc/02/76/50/168027650.db2.gz KNMRNZJQNVZJBX-SSDOTTSWSA-N -1 3 183.211 0.372 10 0 ACAEHM C[N-]S(=O)(=O)c1cc(C)ccn1 95076003 168027956 /nfs/dbraw/zinc/02/79/56/168027956.db2.gz GPHZSACXJLDCIF-UHFFFAOYSA-N -1 3 186.236 0.298 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1c(C)nn(C)c1C 76171612 168028218 /nfs/dbraw/zinc/02/82/18/168028218.db2.gz JLBDRUQBUDCTLC-MRVPVSSYSA-N -1 3 197.238 0.382 10 0 ACAEHM C[NH2+][C@@H](C(=O)[O-])c1ccc([O-])c(F)c1 76186871 168028331 /nfs/dbraw/zinc/02/83/31/168028331.db2.gz JAJDXEFGLCRSKH-MRVPVSSYSA-N -1 3 199.181 0.876 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1ccc(C)cn1 76171935 168028720 /nfs/dbraw/zinc/02/87/20/168028720.db2.gz OIQQBBHTABFICE-MRVPVSSYSA-N -1 3 180.207 0.735 10 0 ACAEHM C[N-]S(=O)(=O)c1cc(N)cs1 41043888 168028990 /nfs/dbraw/zinc/02/89/90/168028990.db2.gz VSDDXSQENRPDFE-UHFFFAOYSA-N -1 3 192.265 0.238 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1ccccn1 76171536 168029328 /nfs/dbraw/zinc/02/93/28/168029328.db2.gz WBSOTQUPGZKQQE-SSDOTTSWSA-N -1 3 166.180 0.427 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1c[nH]nc1C 76171548 168029520 /nfs/dbraw/zinc/02/95/20/168029520.db2.gz MHHSDDICQTXPBH-ZCFIWIBFSA-N -1 3 169.184 0.063 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cccnc1F 76171857 168029789 /nfs/dbraw/zinc/02/97/89/168029789.db2.gz RBJHUQBEMBEGDZ-ZCFIWIBFSA-N -1 3 184.170 0.566 10 0 ACAEHM CN[C@@](C)(C(=O)[O-])c1ccccn1 37180619 168046128 /nfs/dbraw/zinc/04/61/28/168046128.db2.gz NXWBFLSIASYLSO-SECBINFHSA-N -1 3 180.207 0.601 10 0 ACAEHM CN[C@@](C)(CF)C(=O)[O-] 13971753 168046370 /nfs/dbraw/zinc/04/63/70/168046370.db2.gz YXVQATKULUENAL-YFKPBYRVSA-N -1 3 135.138 0.019 10 0 ACAEHM C[NH2+][C@H](C(=O)[O-])c1ccc([O-])c(F)c1 76186870 168046577 /nfs/dbraw/zinc/04/65/77/168046577.db2.gz JAJDXEFGLCRSKH-QMMMGPOBSA-N -1 3 199.181 0.876 10 0 ACAEHM CN[C@H](C(=O)[O-])c1ccc(C)cn1 76171934 168046749 /nfs/dbraw/zinc/04/67/49/168046749.db2.gz OIQQBBHTABFICE-QMMMGPOBSA-N -1 3 180.207 0.735 10 0 ACAEHM CN[C@H](C(=O)[O-])c1c(C)n[nH]c1C 76171581 168046961 /nfs/dbraw/zinc/04/69/61/168046961.db2.gz KNMRNZJQNVZJBX-ZETCQYMHSA-N -1 3 183.211 0.372 10 0 ACAEHM CN[C@H](C(=O)[O-])c1c[nH]nc1C 76171545 168047132 /nfs/dbraw/zinc/04/71/32/168047132.db2.gz MHHSDDICQTXPBH-LURJTMIESA-N -1 3 169.184 0.063 10 0 ACAEHM CN[C@H](C(=O)[O-])c1ccccn1 76171533 168047389 /nfs/dbraw/zinc/04/73/89/168047389.db2.gz WBSOTQUPGZKQQE-ZETCQYMHSA-N -1 3 166.180 0.427 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cccnc1F 76171855 168047563 /nfs/dbraw/zinc/04/75/63/168047563.db2.gz RBJHUQBEMBEGDZ-LURJTMIESA-N -1 3 184.170 0.566 10 0 ACAEHM CN[C@H](C(=O)[O-])c1c(C)nn(C)c1C 76171609 168047817 /nfs/dbraw/zinc/04/78/17/168047817.db2.gz JLBDRUQBUDCTLC-QMMMGPOBSA-N -1 3 197.238 0.382 10 0 ACAEHM CN[C@](C)(C(=O)[O-])c1ccccn1 37180621 168060561 /nfs/dbraw/zinc/06/05/61/168060561.db2.gz NXWBFLSIASYLSO-VIFPVBQESA-N -1 3 180.207 0.601 10 0 ACAEHM CN[C@](C)(CF)C(=O)[O-] 1911360 168060833 /nfs/dbraw/zinc/06/08/33/168060833.db2.gz YXVQATKULUENAL-RXMQYKEDSA-N -1 3 135.138 0.019 10 0 ACAEHM CNc1cc([O-])ccc1C(N)=O 95724142 168064723 /nfs/dbraw/zinc/06/47/23/168064723.db2.gz HGNNBUNNYNTWKI-UHFFFAOYSA-N -1 3 166.180 0.533 10 0 ACAEHM CNc1ccc([C@@H](N)C(=O)[O-])cc1F 76135932 168066315 /nfs/dbraw/zinc/06/63/15/168066315.db2.gz WZYMLTCCAIZVPJ-MRVPVSSYSA-N -1 3 198.197 0.952 10 0 ACAEHM CNc1ccc([C@H](N)C(=O)[O-])cc1F 76135931 168066417 /nfs/dbraw/zinc/06/64/17/168066417.db2.gz WZYMLTCCAIZVPJ-QMMMGPOBSA-N -1 3 198.197 0.952 10 0 ACAEHM CNc1ccc([C@H](N)C(=O)[O-])cc1 72191031 168067021 /nfs/dbraw/zinc/06/70/21/168067021.db2.gz DLNREKQKBIRFDA-QMMMGPOBSA-N -1 3 180.207 0.813 10 0 ACAEHM CNc1cccc([O-])c1C(N)=O 95722808 168068074 /nfs/dbraw/zinc/06/80/74/168068074.db2.gz VHBIHPFAMNTXTF-UHFFFAOYSA-N -1 3 166.180 0.533 10 0 ACAEHM CNc1cccc2c1C(=O)[N-]C2=O 5141028 168068214 /nfs/dbraw/zinc/06/82/14/168068214.db2.gz NHDLTFGXURCZMY-UHFFFAOYSA-N -1 3 176.175 0.612 10 0 ACAEHM CNc1cccc2c(=O)[n-][nH]c(=O)c12 38916622 168068980 /nfs/dbraw/zinc/06/89/80/168068980.db2.gz VOQOISCWQWDUCM-UHFFFAOYSA-N -1 3 191.190 0.670 10 0 ACAEHM CNc1cnnc(=S)[n-]1 33494261 168069215 /nfs/dbraw/zinc/06/92/15/168069215.db2.gz IBXDEUCCJKQNRV-UHFFFAOYSA-N -1 3 142.187 0.576 10 0 ACAEHM CNc1nc(C)cc(C(=O)[O-])c1N 82396039 168069512 /nfs/dbraw/zinc/06/95/12/168069512.db2.gz DWDJZWVDSAROQJ-UHFFFAOYSA-N -1 3 181.195 0.712 10 0 ACAEHM CNc1cncc([O-])c1 88189936 168069943 /nfs/dbraw/zinc/06/99/43/168069943.db2.gz YAGUQKVZINGFHS-UHFFFAOYSA-N -1 3 124.143 0.829 10 0 ACAEHM CNc1nc(C(F)(F)F)cc(=O)[n-]1 40907084 168070822 /nfs/dbraw/zinc/07/08/22/168070822.db2.gz WKPSCZBOPGXVJS-UHFFFAOYSA-N -1 3 193.128 0.830 10 0 ACAEHM CNc1nc2c(c(=O)[n-]1)CCCC2 42404047 168071706 /nfs/dbraw/zinc/07/17/06/168071706.db2.gz ZGGDAAGRBISUAT-UHFFFAOYSA-N -1 3 179.223 0.690 10 0 ACAEHM CNc1nc([O-])cs1 100321853 168071719 /nfs/dbraw/zinc/07/17/19/168071719.db2.gz GJJHUVVOIQJVRA-UHFFFAOYSA-N -1 3 130.172 0.890 10 0 ACAEHM CNn1[n-]cc2c(=O)ccc(N)c1-2 89200776 168074430 /nfs/dbraw/zinc/07/44/30/168074430.db2.gz SWPWGAJVFMVRHY-UHFFFAOYSA-N -1 3 178.195 0.497 10 0 ACAEHM CNn1ncc2c([O-])ccc(N)c21 89200776 168074431 /nfs/dbraw/zinc/07/44/31/168074431.db2.gz SWPWGAJVFMVRHY-UHFFFAOYSA-N -1 3 178.195 0.497 10 0 ACAEHM COC(=O)Nc1ncc(C=O)[n-]1 90514540 168104112 /nfs/dbraw/zinc/10/41/12/168104112.db2.gz QGPNHPBQBSTSGH-UHFFFAOYSA-N -1 3 169.140 0.401 10 0 ACAEHM COC(=O)Nc1nc(C=O)c[n-]1 90514540 168104114 /nfs/dbraw/zinc/10/41/14/168104114.db2.gz QGPNHPBQBSTSGH-UHFFFAOYSA-N -1 3 169.140 0.401 10 0 ACAEHM COC(=O)Nc1ccnc(=O)[n-]1 36455898 168104565 /nfs/dbraw/zinc/10/45/65/168104565.db2.gz KMMWAHUVHLDHLI-UHFFFAOYSA-N -1 3 169.140 0.361 10 0 ACAEHM COC(=O)C(F)=C([O-])[C@H](C)F 100294343 168106635 /nfs/dbraw/zinc/10/66/35/168106635.db2.gz UIJHYJLCCFJKGO-IMJSIDKUSA-N -1 3 166.123 0.425 10 0 ACAEHM COC(=O)C(F)=C([O-])CF 100294174 168107097 /nfs/dbraw/zinc/10/70/97/168107097.db2.gz DLNXEQBSDIIGBC-BYPYZUCNSA-N -1 3 152.096 0.036 10 0 ACAEHM COC(=O)C(F)=C([O-])[C@@H](C)F 100294348 168107986 /nfs/dbraw/zinc/10/79/86/168107986.db2.gz UIJHYJLCCFJKGO-DMTCNVIQSA-N -1 3 166.123 0.425 10 0 ACAEHM COC(=O)C(SC=N)=C(C)[O-] 20162609 168108864 /nfs/dbraw/zinc/10/88/64/168108864.db2.gz FKHAMIOXXHFZDA-YFKPBYRVSA-N -1 3 175.209 0.457 10 0 ACAEHM COC(=O)C(F)=C([O-])[C@@H](C)F 100294355 168118381 /nfs/dbraw/zinc/11/83/81/168118381.db2.gz UIJHYJLCCFJKGO-QWWZWVQMSA-N -1 3 166.123 0.425 10 0 ACAEHM COC(=O)C(F)=C([O-])CF 100294171 168118950 /nfs/dbraw/zinc/11/89/50/168118950.db2.gz DLNXEQBSDIIGBC-SCSAIBSYSA-N -1 3 152.096 0.036 10 0 ACAEHM COC(=O)C(F)=C([O-])[C@H](C)F 100294353 168119446 /nfs/dbraw/zinc/11/94/46/168119446.db2.gz UIJHYJLCCFJKGO-IUYQGCFVSA-N -1 3 166.123 0.425 10 0 ACAEHM COC(=O)c1cc(C(N)=O)ccc1[O-] 75597457 168126151 /nfs/dbraw/zinc/12/61/51/168126151.db2.gz JDGPHAYROXSALM-UHFFFAOYSA-N -1 3 195.174 0.278 10 0 ACAEHM COC(=O)c1cc(OC)[n-]n1 72190641 168127879 /nfs/dbraw/zinc/12/78/79/168127879.db2.gz IRVMMEOYHBBEAM-UHFFFAOYSA-N -1 3 156.141 0.205 10 0 ACAEHM COC(=O)c1cc(OC)n[n-]1 72190641 168127882 /nfs/dbraw/zinc/12/78/82/168127882.db2.gz IRVMMEOYHBBEAM-UHFFFAOYSA-N -1 3 156.141 0.205 10 0 ACAEHM COC(=O)c1cc(=O)c(C=O)c[n-]1 95763422 168128590 /nfs/dbraw/zinc/12/85/90/168128590.db2.gz YUHITMFFVWWQNV-UHFFFAOYSA-N -1 3 181.147 0.386 10 0 ACAEHM COC(=O)c1cc([O-])c(C=O)cn1 95763422 168128592 /nfs/dbraw/zinc/12/85/92/168128592.db2.gz YUHITMFFVWWQNV-UHFFFAOYSA-N -1 3 181.147 0.386 10 0 ACAEHM COC(=O)c1cc([O-])cc(C=O)c1 34424761 168129305 /nfs/dbraw/zinc/12/93/05/168129305.db2.gz OWJANEXMLJLRAG-UHFFFAOYSA-N -1 3 180.159 0.991 10 0 ACAEHM COC(=O)c1cc2c(=O)[nH]cnc2[n-]1 71791172 168130419 /nfs/dbraw/zinc/13/04/19/168130419.db2.gz NDGDEDNPYUBXSV-UHFFFAOYSA-N -1 3 193.162 0.038 10 0 ACAEHM COC(=O)c1ccc([O-])c(CON)c1 3649938 168132068 /nfs/dbraw/zinc/13/20/68/168132068.db2.gz YXLOBCKDORBZSN-UHFFFAOYSA-N -1 3 197.190 0.569 10 0 ACAEHM COC(=O)c1ccc([O-])c(CO)c1 39236516 168132737 /nfs/dbraw/zinc/13/27/37/168132737.db2.gz CGRDLMPBETWDQO-UHFFFAOYSA-N -1 3 182.175 0.671 10 0 ACAEHM COC(=O)c1cn[n-]c1C=O 83268487 168135189 /nfs/dbraw/zinc/13/51/89/168135189.db2.gz TVNWOMQTAOAOLK-UHFFFAOYSA-N -1 3 154.125 0.009 10 0 ACAEHM COC(=O)c1c[n-]nc1C=O 83268487 168135191 /nfs/dbraw/zinc/13/51/91/168135191.db2.gz TVNWOMQTAOAOLK-UHFFFAOYSA-N -1 3 154.125 0.009 10 0 ACAEHM COC(=O)c1cn(C)c(=S)[n-]1 36532515 168135487 /nfs/dbraw/zinc/13/54/87/168135487.db2.gz FAGQBBNWVLYLLJ-UHFFFAOYSA-N -1 3 172.209 0.869 10 0 ACAEHM COC(=O)c1nc(Cl)c[n-]c1=O 95642223 168137974 /nfs/dbraw/zinc/13/79/74/168137974.db2.gz QJUBTZMSLDLOPZ-UHFFFAOYSA-N -1 3 188.570 0.622 10 0 ACAEHM COC(=S)[N-]C(C)C 15785088 168139674 /nfs/dbraw/zinc/13/96/74/168139674.db2.gz SKQMXDFIAQCGBP-UHFFFAOYSA-N -1 3 133.216 0.916 10 0 ACAEHM COC(OC)c1cc(=O)[n-]cn1 16977764 168142496 /nfs/dbraw/zinc/14/24/96/168142496.db2.gz CDKZTTXJWHFHAA-UHFFFAOYSA-N -1 3 170.168 0.061 10 0 ACAEHM COCCNc1nc(C)c(C)c(=O)[n-]1 57330916 168170470 /nfs/dbraw/zinc/17/04/70/168170470.db2.gz OUWRBUBLUGEOQW-UHFFFAOYSA-N -1 3 197.238 0.445 10 0 ACAEHM COCCc1nc(COC)cc(=O)[n-]1 51700076 168175476 /nfs/dbraw/zinc/17/54/76/168175476.db2.gz FECPXXPWCCYIAG-UHFFFAOYSA-N -1 3 198.222 0.105 10 0 ACAEHM COCCc1nc(C)c(C)c(=O)[n-]1 42436347 168175489 /nfs/dbraw/zinc/17/54/89/168175489.db2.gz XSBGRHOQMLWFKT-UHFFFAOYSA-N -1 3 182.223 0.576 10 0 ACAEHM COCCc1nc(C)cc(=O)[n-]1 42436342 168175730 /nfs/dbraw/zinc/17/57/30/168175730.db2.gz FJYHBLYXWPFLKX-UHFFFAOYSA-N -1 3 168.196 0.267 10 0 ACAEHM COCCc1nc2c(c(=O)[n-]1)CCC2 42436349 168176876 /nfs/dbraw/zinc/17/68/76/168176876.db2.gz KNVVHNWONVGLTF-UHFFFAOYSA-N -1 3 194.234 0.448 10 0 ACAEHM COCc1[nH]c(=S)[n-]c(=O)c1C 15924310 168192422 /nfs/dbraw/zinc/19/24/22/168192422.db2.gz VWNZHDZOAYUAHK-UHFFFAOYSA-N -1 3 186.236 0.887 10 0 ACAEHM COCc1ccc([C@@H](N)C(=O)[O-])cc1 6385470 168194321 /nfs/dbraw/zinc/19/43/21/168194321.db2.gz KFFBMZVKAKGGKV-SECBINFHSA-N -1 3 195.218 0.917 10 0 ACAEHM COCc1cccc2c1[N-]C(=O)C2=O 49503933 168194855 /nfs/dbraw/zinc/19/48/55/168194855.db2.gz GHTQJYVHMYLSOL-UHFFFAOYSA-N -1 3 191.186 0.968 10 0 ACAEHM COCc1ccc([C@H](N)C(=O)[O-])cc1 1567267 168194977 /nfs/dbraw/zinc/19/49/77/168194977.db2.gz KFFBMZVKAKGGKV-VIFPVBQESA-N -1 3 195.218 0.917 10 0 ACAEHM COCc1ncccc1[O-] 39051021 168195870 /nfs/dbraw/zinc/19/58/70/168195870.db2.gz YVFYBLLLHYPQOH-UHFFFAOYSA-N -1 3 139.154 0.934 10 0 ACAEHM COCc1n[n-]c(=O)s1 39140538 168196068 /nfs/dbraw/zinc/19/60/68/168196068.db2.gz ILCYUHVHITXLQY-UHFFFAOYSA-N -1 3 146.171 0.390 10 0 ACAEHM COCc1ncc(C(=O)OC)[n-]1 39058814 168196378 /nfs/dbraw/zinc/19/63/78/168196378.db2.gz PLCDAVKHGISMKL-UHFFFAOYSA-N -1 3 170.168 0.343 10 0 ACAEHM COCc1nc(C(=O)OC)c[n-]1 39058814 168196379 /nfs/dbraw/zinc/19/63/79/168196379.db2.gz PLCDAVKHGISMKL-UHFFFAOYSA-N -1 3 170.168 0.343 10 0 ACAEHM COCc1nc(-c2cnccn2)n[n-]1 40175809 168197113 /nfs/dbraw/zinc/19/71/13/168197113.db2.gz GBKOMWRGOSDCGD-UHFFFAOYSA-N -1 3 191.194 0.408 10 0 ACAEHM COCc1nc[n-]c(=O)c1C 34267492 168197522 /nfs/dbraw/zinc/19/75/22/168197522.db2.gz RBZMXWLIRZOPEM-UHFFFAOYSA-N -1 3 154.169 0.225 10 0 ACAEHM CONCc1ccc([O-])cn1 83268510 168201726 /nfs/dbraw/zinc/20/17/26/168201726.db2.gz UXAFVCZZCKMYSC-UHFFFAOYSA-N -1 3 154.169 0.438 10 0 ACAEHM CO[C@@H]1C=C(Cl)C(=O)[N-]1 34184747 168204430 /nfs/dbraw/zinc/20/44/30/168204430.db2.gz PXSORTYTPFBBLX-SCSAIBSYSA-N -1 3 147.561 0.211 10 0 ACAEHM CO[C@@H]1CN(C)CC[C@H]1CC(=O)[O-] 82391763 168208005 /nfs/dbraw/zinc/20/80/05/168208005.db2.gz BNUCTOMEOKERES-JGVFFNPUSA-N -1 3 187.239 0.428 10 0 ACAEHM CO[C@@H]1CN(C)CC[C@@H]1CC(=O)[O-] 82391762 168208526 /nfs/dbraw/zinc/20/85/26/168208526.db2.gz BNUCTOMEOKERES-HTQZYQBOSA-N -1 3 187.239 0.428 10 0 ACAEHM CO[C@H]1C=C(Cl)C(=O)[N-]1 34184748 168214682 /nfs/dbraw/zinc/21/46/82/168214682.db2.gz PXSORTYTPFBBLX-BYPYZUCNSA-N -1 3 147.561 0.211 10 0 ACAEHM CO[C@H]1[N-]c2ncncc2NC1=O 39114268 168221019 /nfs/dbraw/zinc/22/10/19/168221019.db2.gz BJZOVSMHEPOYEU-SSDOTTSWSA-N -1 3 180.167 0.463 10 0 ACAEHM CO[C@H]1OCc2cnc(CO)c([O-])c21 39090578 168221077 /nfs/dbraw/zinc/22/10/77/168221077.db2.gz PFNPFVSDWSVQPF-VIFPVBQESA-N -1 3 197.190 0.455 10 0 ACAEHM COc1c(C(=O)[O-])oc2nccnc12 84325593 168223802 /nfs/dbraw/zinc/22/38/02/168223802.db2.gz CZHBBMAGCPHXJH-UHFFFAOYSA-N -1 3 194.146 0.930 10 0 ACAEHM COc1cc(=O)[n-]c(C)n1 35565001 168226383 /nfs/dbraw/zinc/22/63/83/168226383.db2.gz CHASCQSJHSQWNQ-UHFFFAOYSA-N -1 3 140.142 0.087 10 0 ACAEHM COc1c([O-])ccc(C=O)c1N 1621449 168226802 /nfs/dbraw/zinc/22/68/02/168226802.db2.gz PNKIOGYYVJRTML-UHFFFAOYSA-N -1 3 167.164 0.796 10 0 ACAEHM COc1cc(=O)[n-]c(C2CC2)n1 39346475 168227936 /nfs/dbraw/zinc/22/79/36/168227936.db2.gz KVELFNXOYZJMCS-UHFFFAOYSA-N -1 3 166.180 0.656 10 0 ACAEHM COc1cc(C(C)=O)c([O-])cn1 95761625 168229421 /nfs/dbraw/zinc/22/94/21/168229421.db2.gz PBHOCSSVEUVULA-UHFFFAOYSA-N -1 3 167.164 0.998 10 0 ACAEHM COc1cc(C=O)cc(CO)c1[O-] 164979499 168233130 /nfs/dbraw/zinc/23/31/30/168233130.db2.gz BUADTDXHYNYMAQ-UHFFFAOYSA-N -1 3 182.175 0.706 10 0 ACAEHM COc1cc(CO)cc(C=O)c1[O-] 164979384 168233996 /nfs/dbraw/zinc/23/39/96/168233996.db2.gz XMEKFMUFWNXDOY-UHFFFAOYSA-N -1 3 182.175 0.706 10 0 ACAEHM COc1cc(F)cc([C@H](N)C(=O)[O-])c1 72191146 168235978 /nfs/dbraw/zinc/23/59/78/168235978.db2.gz GMHCEQQXALXWQM-QMMMGPOBSA-N -1 3 199.181 0.919 10 0 ACAEHM COc1cc(F)ccc1[C@H](N)C(=O)[O-] 72191142 168236156 /nfs/dbraw/zinc/23/61/56/168236156.db2.gz VRHRVGRXJLJIIR-QMMMGPOBSA-N -1 3 199.181 0.919 10 0 ACAEHM COc1cc(N)ccc1[C@H](N)C(=O)[O-] 76135426 168236734 /nfs/dbraw/zinc/23/67/34/168236734.db2.gz HLMLRDQLXNJGNV-QMMMGPOBSA-N -1 3 196.206 0.362 10 0 ACAEHM COc1cc([O-])ccc1C(N)=O 95713953 168236888 /nfs/dbraw/zinc/23/68/88/168236888.db2.gz WKZHAAWEKQPPFC-UHFFFAOYSA-N -1 3 167.164 0.500 10 0 ACAEHM COc1cc(O)cc2occ([O-])c12 34294321 168237288 /nfs/dbraw/zinc/23/72/88/168237288.db2.gz OZCXNEVVUVPIQX-UHFFFAOYSA-N -1 3 180.159 0.976 10 0 ACAEHM COc1cc(N)ccc1[C@@H](N)C(=O)[O-] 76135427 168237393 /nfs/dbraw/zinc/23/73/93/168237393.db2.gz HLMLRDQLXNJGNV-MRVPVSSYSA-N -1 3 196.206 0.362 10 0 ACAEHM COc1cc(O)cc([C@H](N)C(=O)[O-])c1 39090604 168237416 /nfs/dbraw/zinc/23/74/16/168237416.db2.gz NFDNWYMQZXZCEV-QMMMGPOBSA-N -1 3 197.190 0.485 10 0 ACAEHM COc1cc([O-])c(C=O)cc1O 14775526 168237609 /nfs/dbraw/zinc/23/76/09/168237609.db2.gz HTKLNVWMPNGBJV-UHFFFAOYSA-N -1 3 168.148 0.919 10 0 ACAEHM COc1cc([O-])cc(C(N)=O)c1 95720681 168237871 /nfs/dbraw/zinc/23/78/71/168237871.db2.gz CXJGQBJOFUUQGO-UHFFFAOYSA-N -1 3 167.164 0.500 10 0 ACAEHM COc1cc(O)cc([C@@H](N)C(=O)[O-])c1 39090605 168238024 /nfs/dbraw/zinc/23/80/24/168238024.db2.gz NFDNWYMQZXZCEV-MRVPVSSYSA-N -1 3 197.190 0.485 10 0 ACAEHM COc1cc([C@H](N)C(=O)[O-])ccc1N 72191118 168239342 /nfs/dbraw/zinc/23/93/42/168239342.db2.gz MDUFQEIKJOPZBB-QMMMGPOBSA-N -1 3 196.206 0.362 10 0 ACAEHM COc1ccc(C=O)c2oc(=O)[n-]c12 75581121 168248291 /nfs/dbraw/zinc/24/82/91/168248291.db2.gz DQWQCNSANAKNQX-UHFFFAOYSA-N -1 3 193.158 0.942 10 0 ACAEHM COc1ccc(F)c([C@@H](N)C(=O)[O-])c1 76135373 168252678 /nfs/dbraw/zinc/25/26/78/168252678.db2.gz ZRRPJHRACDNHJZ-MRVPVSSYSA-N -1 3 199.181 0.919 10 0 ACAEHM COc1ccc(F)c([C@H](N)C(=O)[O-])c1 72191141 168253363 /nfs/dbraw/zinc/25/33/63/168253363.db2.gz ZRRPJHRACDNHJZ-QMMMGPOBSA-N -1 3 199.181 0.919 10 0 ACAEHM COc1ccc(NC(N)=O)c([O-])c1 39407354 168255328 /nfs/dbraw/zinc/25/53/28/168255328.db2.gz UGMUMFNEFMEXFN-UHFFFAOYSA-N -1 3 182.179 0.891 10 0 ACAEHM COc1ccc([C@@H](N)C(=O)[O-])c(N)c1 76135429 168257323 /nfs/dbraw/zinc/25/73/23/168257323.db2.gz UHQKBPGEJPNNGK-MRVPVSSYSA-N -1 3 196.206 0.362 10 0 ACAEHM COc1ccc([C@H](N)C(=O)[O-])cc1N 72191121 168259241 /nfs/dbraw/zinc/25/92/41/168259241.db2.gz WCQVJDZNSANVNS-QMMMGPOBSA-N -1 3 196.206 0.362 10 0 ACAEHM COc1ccc([C@H](N)C(=O)[O-])c(N)c1 76135428 168259616 /nfs/dbraw/zinc/25/96/16/168259616.db2.gz UHQKBPGEJPNNGK-QMMMGPOBSA-N -1 3 196.206 0.362 10 0 ACAEHM COc1ccc2[n-]cnc(=O)c2c1O 72191281 168266746 /nfs/dbraw/zinc/26/67/46/168266746.db2.gz XNOCKCFBYUWHPQ-UHFFFAOYSA-N -1 3 192.174 0.637 10 0 ACAEHM COc1cccc([O-])c1C(N)=O 6019095 168270513 /nfs/dbraw/zinc/27/05/13/168270513.db2.gz OPRVYHZQPOWGKF-UHFFFAOYSA-N -1 3 167.164 0.500 10 0 ACAEHM COc1cccc([C@@H](N)C(=O)[O-])c1F 76135374 168270571 /nfs/dbraw/zinc/27/05/71/168270571.db2.gz NZEWRTHNEAIZDP-MRVPVSSYSA-N -1 3 199.181 0.919 10 0 ACAEHM COc1cccc([C@H](N)C(=O)[O-])c1F 72191155 168272496 /nfs/dbraw/zinc/27/24/96/168272496.db2.gz NZEWRTHNEAIZDP-QMMMGPOBSA-N -1 3 199.181 0.919 10 0 ACAEHM COc1cccc2c1[nH]c(=O)n2[O-] 95574201 168276083 /nfs/dbraw/zinc/27/60/83/168276083.db2.gz HWINKOAWQWLCBL-UHFFFAOYSA-N -1 3 180.163 0.576 10 0 ACAEHM COc1cnc(C(C)=O)c([O-])c1 95763697 168280260 /nfs/dbraw/zinc/28/02/60/168280260.db2.gz OKLDDRUMTZRQOE-UHFFFAOYSA-N -1 3 167.164 0.998 10 0 ACAEHM COc1ccnc(C=O)c1[O-] 95764096 168280296 /nfs/dbraw/zinc/28/02/96/168280296.db2.gz YSSGBBDCPWPOBC-UHFFFAOYSA-N -1 3 153.137 0.608 10 0 ACAEHM COc1cnc(N)c(=S)[n-]1 75543060 168281069 /nfs/dbraw/zinc/28/10/69/168281069.db2.gz GDLMXTJHPPNHCV-UHFFFAOYSA-N -1 3 157.198 0.356 10 0 ACAEHM COc1cncc(C(=O)[O-])c1N 95768982 168281227 /nfs/dbraw/zinc/28/12/27/168281227.db2.gz UGGJVUOYNGNQDE-UHFFFAOYSA-N -1 3 168.152 0.371 10 0 ACAEHM COc1cncc([O-])c1C(C)=O 95773731 168281406 /nfs/dbraw/zinc/28/14/06/168281406.db2.gz VFSKWCOBNWNEOJ-UHFFFAOYSA-N -1 3 167.164 0.998 10 0 ACAEHM COc1nc(C(=O)[O-])ccc1CN 34113637 168283118 /nfs/dbraw/zinc/28/31/18/168283118.db2.gz IKFOKDPFANICQA-UHFFFAOYSA-N -1 3 182.179 0.247 10 0 ACAEHM COc1ncc(C=O)[n-]1 95642144 168284139 /nfs/dbraw/zinc/28/41/39/168284139.db2.gz ZWZYKTWCJUKRCQ-UHFFFAOYSA-N -1 3 126.115 0.231 10 0 ACAEHM COc1nc(C=O)c[n-]1 95642144 168284140 /nfs/dbraw/zinc/28/41/40/168284140.db2.gz ZWZYKTWCJUKRCQ-UHFFFAOYSA-N -1 3 126.115 0.231 10 0 ACAEHM COc1nc2nc(C)nc(N)c2[n-]1 82397325 168285183 /nfs/dbraw/zinc/28/51/83/168285183.db2.gz ZVDVBSRWOLJTNM-UHFFFAOYSA-N -1 3 179.183 0.252 10 0 ACAEHM COc1nc2cnc[n-]c-2n1 39053443 168286856 /nfs/dbraw/zinc/28/68/56/168286856.db2.gz DYZBUFCIYODTAZ-UHFFFAOYSA-N -1 3 150.141 0.362 10 0 ACAEHM COc1nc2c[n-]cnc-2n1 39053443 168286859 /nfs/dbraw/zinc/28/68/59/168286859.db2.gz DYZBUFCIYODTAZ-UHFFFAOYSA-N -1 3 150.141 0.362 10 0 ACAEHM COc1nc2ncncc2[n-]1 39053443 168286860 /nfs/dbraw/zinc/28/68/60/168286860.db2.gz DYZBUFCIYODTAZ-UHFFFAOYSA-N -1 3 150.141 0.362 10 0 ACAEHM COc1nc2cncnc2[n-]1 39053443 168286863 /nfs/dbraw/zinc/28/68/63/168286863.db2.gz DYZBUFCIYODTAZ-UHFFFAOYSA-N -1 3 150.141 0.362 10 0 ACAEHM COc1nccc(C=O)c1[O-] 95763712 168287514 /nfs/dbraw/zinc/28/75/14/168287514.db2.gz VTMXLXLSKPHDRT-UHFFFAOYSA-N -1 3 153.137 0.608 10 0 ACAEHM COc1nccc(C(C)=O)c1[O-] 95763713 168287815 /nfs/dbraw/zinc/28/78/15/168287815.db2.gz UCKJLFZLDCAHPS-UHFFFAOYSA-N -1 3 167.164 0.998 10 0 ACAEHM CP(C)(=O)CNCC(=O)[O-] 34725866 168289747 /nfs/dbraw/zinc/28/97/47/168289747.db2.gz NCOLKTBILLIIOZ-UHFFFAOYSA-N -1 3 165.129 0.241 10 0 ACAEHM COc1n[n-]cc(C(C)=O)c1=O 34101547 168289827 /nfs/dbraw/zinc/28/98/27/168289827.db2.gz QJOZLCGJYUXUEF-UHFFFAOYSA-N -1 3 168.152 0.393 10 0 ACAEHM COc1oc(C)cc(=O)c1[O-] 206382142 168290604 /nfs/dbraw/zinc/29/06/04/168290604.db2.gz AMVXPWADTOXKPT-UHFFFAOYSA-N -1 3 156.137 0.662 10 0 ACAEHM COn1[n-]cc2c(=O)ccc(N)c1-2 89200760 168290958 /nfs/dbraw/zinc/29/09/58/168290958.db2.gz MLYOJAAPLMHWAA-UHFFFAOYSA-N -1 3 179.179 0.383 10 0 ACAEHM COn1ncc2c([O-])ccc(N)c21 89200760 168290960 /nfs/dbraw/zinc/29/09/60/168290960.db2.gz MLYOJAAPLMHWAA-UHFFFAOYSA-N -1 3 179.179 0.383 10 0 ACAEHM CS(=O)(=O)[N-]C1(C(F)F)CC1 306191528 168293235 /nfs/dbraw/zinc/29/32/35/168293235.db2.gz YBWJGJJZMKSTBW-UHFFFAOYSA-N -1 3 185.195 0.333 10 0 ACAEHM CS(=O)(=O)[N-]c1cncc(O)c1 95727274 168293849 /nfs/dbraw/zinc/29/38/49/168293849.db2.gz OXRQYYSTCMQHRV-UHFFFAOYSA-N -1 3 188.208 0.159 10 0 ACAEHM CS(=O)(=O)Nc1cncc([O-])c1 95727274 168293851 /nfs/dbraw/zinc/29/38/51/168293851.db2.gz OXRQYYSTCMQHRV-UHFFFAOYSA-N -1 3 188.208 0.159 10 0 ACAEHM CS(=O)(=O)Nc1ccncc1[O-] 95719556 168293905 /nfs/dbraw/zinc/29/39/05/168293905.db2.gz SGUKINMOBXZYAE-UHFFFAOYSA-N -1 3 188.208 0.159 10 0 ACAEHM CS(=O)(=O)[N-]c1ccncc1O 95719556 168293907 /nfs/dbraw/zinc/29/39/07/168293907.db2.gz SGUKINMOBXZYAE-UHFFFAOYSA-N -1 3 188.208 0.159 10 0 ACAEHM CS(=O)(=O)[N-]c1ncccc1F 307368620 168294318 /nfs/dbraw/zinc/29/43/18/168294318.db2.gz NINSTNNJJSISHT-UHFFFAOYSA-N -1 3 190.199 0.592 10 0 ACAEHM CS/C=C\[C@H](N)C(=O)[O-] 8664064 168296216 /nfs/dbraw/zinc/29/62/16/168296216.db2.gz NWWQPYHAEPXBOB-SWOZAWMQSA-N -1 3 147.199 0.275 10 0 ACAEHM CSC1=N[C@H](C)C(=O)[N-]1 34412870 168296243 /nfs/dbraw/zinc/29/62/43/168296243.db2.gz PILMZQWQYGDQIR-GSVOUGTGSA-N -1 3 144.199 0.224 10 0 ACAEHM CSC1=N[C@@H](C)C(=O)[N-]1 34412871 168296277 /nfs/dbraw/zinc/29/62/77/168296277.db2.gz PILMZQWQYGDQIR-VKHMYHEASA-N -1 3 144.199 0.224 10 0 ACAEHM CSCc1ncc(CN)c(=O)[n-]1 82635719 168304222 /nfs/dbraw/zinc/30/42/22/168304222.db2.gz CSFPLDAWHWOQKM-UHFFFAOYSA-N -1 3 185.252 0.092 10 0 ACAEHM CSCc1nc(N)cc(=O)[n-]1 54494236 168304354 /nfs/dbraw/zinc/30/43/54/168304354.db2.gz HUCOSZYSSHGCNS-UHFFFAOYSA-N -1 3 171.225 0.215 10 0 ACAEHM CSCc1n[n-]sc1=NN 51151072 168305572 /nfs/dbraw/zinc/30/55/72/168305572.db2.gz RLFBJUYSJFHGNM-UHFFFAOYSA-N -1 3 176.270 0.687 10 0 ACAEHM CSc1nc(=O)[n-]c2c1CCC2 4316905 168314376 /nfs/dbraw/zinc/31/43/76/168314376.db2.gz XUCFGBPBAGFDBG-UHFFFAOYSA-N -1 3 182.248 0.981 10 0 ACAEHM CSc1nc2[nH]nc(C)c2c(=O)[n-]1 89222548 168314532 /nfs/dbraw/zinc/31/45/32/168314532.db2.gz GGDSQKBYEHLGRR-UHFFFAOYSA-N -1 3 196.235 0.677 10 0 ACAEHM CSc1nn2ccnc2c(=NN)[n-]1 38996606 168315224 /nfs/dbraw/zinc/31/52/24/168315224.db2.gz JJLCPXZJJLZEJI-UHFFFAOYSA-N -1 3 196.239 0.132 10 0 ACAEHM CSc1nc2c(ccn2C)c(=O)[n-]1 16953820 168315276 /nfs/dbraw/zinc/31/52/76/168315276.db2.gz JCQKEXIGDGUONW-UHFFFAOYSA-N -1 3 195.247 0.984 10 0 ACAEHM CSc1nc2ncn(C)c2c(=O)[n-]1 31598857 168315358 /nfs/dbraw/zinc/31/53/58/168315358.db2.gz YDEUSBVLMFDPES-UHFFFAOYSA-N -1 3 196.235 0.791 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@@H](N)c1ccccn1 57936298 168326879 /nfs/dbraw/zinc/32/68/79/168326879.db2.gz ZMVIMEIXRPYVMS-HTRCEHHLSA-N -1 3 180.207 0.802 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@@H]1NCCS1 75544988 168326904 /nfs/dbraw/zinc/32/69/04/168326904.db2.gz CMVKHCRKBVUWBB-RFZPGFLSSA-N -1 3 161.226 0.370 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@H]1NCCS1 75544992 168327131 /nfs/dbraw/zinc/32/71/31/168327131.db2.gz CMVKHCRKBVUWBB-UHNVWZDZSA-N -1 3 161.226 0.370 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@H](N)c1ccccn1 57936286 168327295 /nfs/dbraw/zinc/32/72/95/168327295.db2.gz ZMVIMEIXRPYVMS-SVRRBLITSA-N -1 3 180.207 0.802 10 0 ACAEHM C[C@@H](C(=O)[O-])N(C)[C@@H](C)C(N)=S 45147068 168327644 /nfs/dbraw/zinc/32/76/44/168327644.db2.gz FQUIQFULVSJHEL-WHFBIAKZSA-N -1 3 190.268 0.066 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@H]1NCCc2nc[nH]c21 82389870 168327830 /nfs/dbraw/zinc/32/78/30/168327830.db2.gz PEDOYYOROYDVCI-IYSWYEEDSA-N -1 3 195.222 0.317 10 0 ACAEHM C[C@@H](C(=O)[O-])C1CN(C)C1 82839377 168328196 /nfs/dbraw/zinc/32/81/96/168328196.db2.gz MNJBAWHHDYLWQJ-RXMQYKEDSA-N -1 3 143.186 0.269 10 0 ACAEHM C[C@@H](C(=O)[O-])[C@@H]1NCCc2nc[nH]c21 82389872 168328205 /nfs/dbraw/zinc/32/82/05/168328205.db2.gz PEDOYYOROYDVCI-VDTYLAMSSA-N -1 3 195.222 0.317 10 0 ACAEHM C[C@@H](C(=O)[O-])c1nc(CN)cs1 83341151 168330168 /nfs/dbraw/zinc/33/01/68/168330168.db2.gz IWXJFYHSTNRCSJ-SCSAIBSYSA-N -1 3 186.236 0.790 10 0 ACAEHM C[C@@H](C1CC1)n1[n-]c(CN)cc1=O 82635169 168332022 /nfs/dbraw/zinc/33/20/22/168332022.db2.gz NYOOBGTVGHYOHE-LURJTMIESA-N -1 3 181.239 0.332 10 0 ACAEHM C[C@@H](CC(=O)[O-])CN1CCOCC1 76581270 168333369 /nfs/dbraw/zinc/33/33/69/168333369.db2.gz KZEHWZHHVDFJTM-QMMMGPOBSA-N -1 3 187.239 0.429 10 0 ACAEHM C[C@@H](CC(=O)[O-])N1CCOC[C@H]1C 35777134 168334860 /nfs/dbraw/zinc/33/48/60/168334860.db2.gz VLIUTESNTYQYIB-JGVFFNPUSA-N -1 3 187.239 0.570 10 0 ACAEHM C[C@@H](CC(=O)[O-])N1CCO[C@H](C)C1 35751509 168335845 /nfs/dbraw/zinc/33/58/45/168335845.db2.gz GDAMGGMKLUHBAW-JGVFFNPUSA-N -1 3 187.239 0.570 10 0 ACAEHM C[C@@H](CC(=O)[O-])Nc1nccn1C 50605061 168336161 /nfs/dbraw/zinc/33/61/61/168336161.db2.gz MRMCUUYVHAKWBE-LURJTMIESA-N -1 3 183.211 0.695 10 0 ACAEHM C[C@@H](CN(C)C)NC(=S)[S-] 33649412 168340803 /nfs/dbraw/zinc/34/08/03/168340803.db2.gz OUZPRJADQOPFJN-YFKPBYRVSA-N -1 3 178.326 0.741 10 0 ACAEHM C[C@@H](CNc1nccn1C)C(=O)[O-] 54334403 168349018 /nfs/dbraw/zinc/34/90/18/168349018.db2.gz OUPWZUVYDRQQQH-LURJTMIESA-N -1 3 183.211 0.553 10 0 ACAEHM C[C@@H](CO)NC(=O)c1cccc([O-])c1 35609170 168350622 /nfs/dbraw/zinc/35/06/22/168350622.db2.gz RITWHGVATRMOPL-ZETCQYMHSA-N -1 3 195.218 0.503 10 0 ACAEHM C[C@@H](CO)NC(=O)c1ccc([O-])cc1 35608899 168350731 /nfs/dbraw/zinc/35/07/31/168350731.db2.gz VIGMGQTZMIIPAR-ZETCQYMHSA-N -1 3 195.218 0.503 10 0 ACAEHM C[C@@H](F)[C@](C)(N)C(=O)[O-] 104600132 168355604 /nfs/dbraw/zinc/35/56/04/168355604.db2.gz QWJRVLSGBHODPU-WUJLRWPWSA-N -1 3 135.138 0.146 10 0 ACAEHM C[C@@H](F)[C@@](C)(N)C(=O)[O-] 39072760 168356001 /nfs/dbraw/zinc/35/60/01/168356001.db2.gz QWJRVLSGBHODPU-NQXXGFSBSA-N -1 3 135.138 0.146 10 0 ACAEHM C[C@@H]([NH3+])/C=C/P(=O)([O-])[O-] 29554460 168356024 /nfs/dbraw/zinc/35/60/24/168356024.db2.gz GGTWBHWJKRVHCM-FSSWKIGTSA-N -1 3 151.102 0.025 10 0 ACAEHM C[C@@H](N)C(=O)c1ccc([O-])cc1O 82873288 168359589 /nfs/dbraw/zinc/35/95/89/168359589.db2.gz VVVHVSBZRFLDMP-RXMQYKEDSA-N -1 3 181.191 0.628 10 0 ACAEHM C[C@@H](N)C(=O)c1ccc([O-])cc1 53194842 168360964 /nfs/dbraw/zinc/36/09/64/168360964.db2.gz GWCBLDBOWRUFCD-ZCFIWIBFSA-N -1 3 165.192 0.922 10 0 ACAEHM C[C@@H](N)c1c(C(=O)[O-])cnn1C 75845331 168367920 /nfs/dbraw/zinc/36/79/20/168367920.db2.gz FQPFIPMVXWVGJW-SCSAIBSYSA-N -1 3 169.184 0.138 10 0 ACAEHM C[C@@H](N)c1[nH]cnc1C(=O)[O-] 83591051 168369047 /nfs/dbraw/zinc/36/90/47/168369047.db2.gz IMLRCTSASRRQOK-GSVOUGTGSA-N -1 3 155.157 0.128 10 0 ACAEHM C[C@@H](N)c1cccc(C(=O)[O-])n1 83591187 168369958 /nfs/dbraw/zinc/36/99/58/168369958.db2.gz AQWFOCKFZYSQMZ-RXMQYKEDSA-N -1 3 166.180 0.800 10 0 ACAEHM C[C@@H](N)c1cc(C(=O)[O-])ccn1 82851893 168370428 /nfs/dbraw/zinc/37/04/28/168370428.db2.gz AVZNNWQXAXSEME-RXMQYKEDSA-N -1 3 166.180 0.800 10 0 ACAEHM C[C@@H](N)c1nc2c(c(=O)[n-]1)CCC2 70947713 168371508 /nfs/dbraw/zinc/37/15/08/168371508.db2.gz ULOWFSTWIOEOCN-RXMQYKEDSA-N -1 3 179.223 0.278 10 0 ACAEHM C[C@@H](N)c1nc2c(c(=O)[n-]1)CCCC2 70947707 168371765 /nfs/dbraw/zinc/37/17/65/168371765.db2.gz KOZAZKYHKXIVMJ-ZCFIWIBFSA-N -1 3 193.250 0.668 10 0 ACAEHM C[C@@H](N)c1nc(C2CC2)cc(=O)[n-]1 71009129 168373040 /nfs/dbraw/zinc/37/30/40/168373040.db2.gz PLWWEPVMUINNDZ-RXMQYKEDSA-N -1 3 179.223 0.667 10 0 ACAEHM C[C@@H](N)c1nccnc1C(=O)[O-] 83591115 168373398 /nfs/dbraw/zinc/37/33/98/168373398.db2.gz RJLCTTCNITZDSZ-SCSAIBSYSA-N -1 3 167.168 0.195 10 0 ACAEHM C[C@@H](N)c1n[n-]c(=S)o1 82522355 168373834 /nfs/dbraw/zinc/37/38/34/168373834.db2.gz GEJVICMSIYGBEI-UWTATZPHSA-N -1 3 145.187 0.378 10 0 ACAEHM C[C@@H](N)c1ncccc1C(=O)[O-] 83591127 168375506 /nfs/dbraw/zinc/37/55/06/168375506.db2.gz TZPKCSYPBTZNGM-RXMQYKEDSA-N -1 3 166.180 0.800 10 0 ACAEHM C[C@@H](NC1CCC1)c1nn[n-]n1 44926880 168378995 /nfs/dbraw/zinc/37/89/95/168378995.db2.gz ZKLILGZWPXFATR-RXMQYKEDSA-N -1 3 167.216 0.403 10 0 ACAEHM C[C@@H](NC1CCC1)c1nnn[n-]1 44926880 168378996 /nfs/dbraw/zinc/37/89/96/168378996.db2.gz ZKLILGZWPXFATR-RXMQYKEDSA-N -1 3 167.216 0.403 10 0 ACAEHM C[C@@H](NCC(=O)[O-])c1cc[nH]n1 37907054 168379086 /nfs/dbraw/zinc/37/90/86/168379086.db2.gz LLYFQUXIXQBALF-RXMQYKEDSA-N -1 3 169.184 0.145 10 0 ACAEHM C[C@@H](NCc1ccncn1)C(=O)[O-] 54789809 168382916 /nfs/dbraw/zinc/38/29/16/168382916.db2.gz HBIASXPHNVEDCO-ZCFIWIBFSA-N -1 3 181.195 0.039 10 0 ACAEHM C[C@@H](N[C@H](C)c1cc[nH]n1)C(=O)[O-] 49358207 168386384 /nfs/dbraw/zinc/38/63/84/168386384.db2.gz KEZLURGQKPSSIL-PHDIDXHHSA-N -1 3 183.211 0.533 10 0 ACAEHM C[C@@H](Nc1nccn1C)C(=O)[O-] 50605075 168388056 /nfs/dbraw/zinc/38/80/56/168388056.db2.gz KJXBRMVMRCZRRZ-RXMQYKEDSA-N -1 3 169.184 0.305 10 0 ACAEHM C[C@@H](O)CNCc1ccc(C(=O)[O-])o1 41582001 168396457 /nfs/dbraw/zinc/39/64/57/168396457.db2.gz CUZXJNSEMSZEHH-ZCFIWIBFSA-N -1 3 199.206 0.448 10 0 ACAEHM C[C@@H](O)Cc1c[nH]c(=S)[n-]c1=O 28085814 168396858 /nfs/dbraw/zinc/39/68/58/168396858.db2.gz PCTHSVJXJZTNSV-SCSAIBSYSA-N -1 3 186.236 0.356 10 0 ACAEHM C[C@@H]1CN(C(=O)[O-])[C@H](C)CN1 90411371 168445313 /nfs/dbraw/zinc/44/53/13/168445313.db2.gz MVWFPRWHZFBWSY-PHDIDXHHSA-N -1 3 158.201 0.347 10 0 ACAEHM C[C@H](C(=O)[O-])[C@H]1NCCc2nc[nH]c21 82389869 168514870 /nfs/dbraw/zinc/51/48/70/168514870.db2.gz PEDOYYOROYDVCI-CAHLUQPWSA-N -1 3 195.222 0.317 10 0 ACAEHM C[C@H](CN(C)C)NC(=S)[S-] 33649414 168526056 /nfs/dbraw/zinc/52/60/56/168526056.db2.gz OUZPRJADQOPFJN-RXMQYKEDSA-N -1 3 178.326 0.741 10 0 ACAEHM C[C@H]1CN(C[C@@H](C)C(=O)[O-])CCO1 35759312 168634401 /nfs/dbraw/zinc/63/44/01/168634401.db2.gz WLWFNYIZSGVIBX-SFYZADRCSA-N -1 3 187.239 0.428 10 0 ACAEHM C[C@H]1CN([C@@H](C)CC(=O)[O-])CCO1 35751511 168637345 /nfs/dbraw/zinc/63/73/45/168637345.db2.gz GDAMGGMKLUHBAW-YUMQZZPRSA-N -1 3 187.239 0.570 10 0 ACAEHM C[C@H]1NCCn2cnc(C(=O)[O-])c21 82396041 168670938 /nfs/dbraw/zinc/67/09/38/168670938.db2.gz HRTRZOKWEDDNNK-RXMQYKEDSA-N -1 3 181.195 0.246 10 0 ACAEHM Cc1c(C)c(N)c2c(cnn2N)c1[O-] 89200774 168706993 /nfs/dbraw/zinc/70/69/93/168706993.db2.gz JCIAAJXTJWOLJM-UHFFFAOYSA-N -1 3 192.222 0.655 10 0 ACAEHM Cc1cc(C(=O)[O-])ccc1[C@H](N)CO 72197745 168732575 /nfs/dbraw/zinc/73/25/75/168732575.db2.gz LGHAXKNGXMZABE-SECBINFHSA-N -1 3 195.218 0.685 10 0 ACAEHM Cc1cc(C=O)c([O-])cn1 95764094 168750232 /nfs/dbraw/zinc/75/02/32/168750232.db2.gz FSGHQLIWJYYDKC-UHFFFAOYSA-N -1 3 137.138 0.908 10 0 ACAEHM Cc1cc(N)ccc1[C@H](N)C(=O)[O-] 72191030 168765722 /nfs/dbraw/zinc/76/57/22/168765722.db2.gz XHJXAAKXFXAZOI-QMMMGPOBSA-N -1 3 180.207 0.662 10 0 ACAEHM Cc1cc([C@H](N)C(=O)[O-])ccc1N 72191035 168781539 /nfs/dbraw/zinc/78/15/39/168781539.db2.gz BSJFKRFHJCKMTM-QMMMGPOBSA-N -1 3 180.207 0.662 10 0 ACAEHM Cc1ccc(C)n1C[C@H](N)C(=O)[O-] 82395371 168808679 /nfs/dbraw/zinc/80/86/79/168808679.db2.gz QZURUCCLAZMXPX-QMMMGPOBSA-N -1 3 182.223 0.517 10 0 ACAEHM Cc1cccc(CNCC(=O)[O-])n1 51576399 168866670 /nfs/dbraw/zinc/86/66/70/168866670.db2.gz SWOINEHEBAYPMI-UHFFFAOYSA-N -1 3 180.207 0.564 10 0 ACAEHM Cc1[n-]n(C)c(=S)c1N 36749662 168983659 /nfs/dbraw/zinc/98/36/59/168983659.db2.gz JOSLWXWXBXUCAI-UHFFFAOYSA-N -1 3 143.215 0.599 10 0 ACAEHM Cc1oc(C)c2c(=O)[nH][n-]c(=O)c12 26506723 169008130 /nfs/dbraw/zinc/00/81/30/169008130.db2.gz XHXQBWXUXUYTRY-UHFFFAOYSA-N -1 3 180.163 0.839 10 0 ACAEHM Cc1occc1[C@H](N)C(=O)[O-] 82843797 169011046 /nfs/dbraw/zinc/01/10/46/169011046.db2.gz AZZDGUCIWUDAQF-LURJTMIESA-N -1 3 155.153 0.672 10 0 ACAEHM Cc1occc1[C@@H](N)C(=O)[O-] 82843799 169011348 /nfs/dbraw/zinc/01/13/48/169011348.db2.gz AZZDGUCIWUDAQF-ZCFIWIBFSA-N -1 3 155.153 0.672 10 0 ACAEHM Cc1onc(C(=O)[O-])c1CN 16942498 169013317 /nfs/dbraw/zinc/01/33/17/169013317.db2.gz DABXFVRUXXANOO-UHFFFAOYSA-N -1 3 156.141 0.140 10 0 ACAEHM Cc1o[n-]c(=O)c1CN(C)C 39114904 169014035 /nfs/dbraw/zinc/01/40/35/169014035.db2.gz CUOMGVPPIYRFOX-UHFFFAOYSA-N -1 3 156.185 0.750 10 0 ACAEHM Cc1sc(NN)nc1[O-] 13822641 169014404 /nfs/dbraw/zinc/01/44/04/169014404.db2.gz GRCCYZMLVZKGDK-UHFFFAOYSA-N -1 3 145.187 0.443 10 0 ACAEHM Cn1[n-]c(=O)c(-c2ccccc2)c1N 5982145 169027884 /nfs/dbraw/zinc/02/78/84/169027884.db2.gz AXOTVDVQKAEJPE-UHFFFAOYSA-N -1 3 189.218 0.963 10 0 ACAEHM Cn1/c(=N\N)sc2cc([O-])ccc21 546464 169027898 /nfs/dbraw/zinc/02/78/98/169027898.db2.gz OHHOZXUDUWERHN-CSKARUKUSA-N -1 3 195.247 0.720 10 0 ACAEHM Cn1[n-]c(=O)c2cnccc21 89220320 169027958 /nfs/dbraw/zinc/02/79/58/169027958.db2.gz YUAATFMYJUIBSS-UHFFFAOYSA-N -1 3 149.153 0.262 10 0 ACAEHM Cn1c(=O)n([O-])c2ccccc21 95573075 169028876 /nfs/dbraw/zinc/02/88/76/169028876.db2.gz KDJGHPUGSYIWDZ-UHFFFAOYSA-N -1 3 164.164 0.577 10 0 ACAEHM Cn1c(-c2ccccc2[O-])n[nH]c1=O 75580058 169028892 /nfs/dbraw/zinc/02/88/92/169028892.db2.gz BKZZHYDWBORDAK-UHFFFAOYSA-N -1 3 191.190 0.481 10 0 ACAEHM Cn1c(=NN)sc2cc([O-])ccc21 254743136 169029888 /nfs/dbraw/zinc/02/98/88/169029888.db2.gz OHHOZXUDUWERHN-UHFFFAOYSA-N -1 3 195.247 0.720 10 0 ACAEHM Cn1c(C(=O)[O-])cc2c1CNC2 82403187 169031411 /nfs/dbraw/zinc/03/14/11/169031411.db2.gz UGLVZGBTOPMTKF-UHFFFAOYSA-N -1 3 166.180 0.327 10 0 ACAEHM Cn1c(N)nc2c1CC[C@@H](C(=O)[O-])C2 76126966 169032882 /nfs/dbraw/zinc/03/28/82/169032882.db2.gz KVCHTILGVCSWHF-RXMQYKEDSA-N -1 3 195.222 0.192 10 0 ACAEHM Cn1c(N)nc2c1CC[C@H](C(=O)[O-])C2 76126968 169033273 /nfs/dbraw/zinc/03/32/73/169033273.db2.gz KVCHTILGVCSWHF-YFKPBYRVSA-N -1 3 195.222 0.192 10 0 ACAEHM Cn1cc(C(=O)[O-])c2c1CNC2 76595403 169037242 /nfs/dbraw/zinc/03/72/42/169037242.db2.gz NOXMGOVEJUXCKM-UHFFFAOYSA-N -1 3 166.180 0.327 10 0 ACAEHM Cn1cc([C@@H](NC2CC2)C(=O)[O-])cn1 37183295 169041214 /nfs/dbraw/zinc/04/12/14/169041214.db2.gz JWDNBUDZBAYESG-MRVPVSSYSA-N -1 3 195.222 0.298 10 0 ACAEHM Cn1ccc(-c2cc(=O)[n-]c(=O)[nH]2)c1 71500912 169042820 /nfs/dbraw/zinc/04/28/20/169042820.db2.gz OGXWPHVNXKBVPJ-UHFFFAOYSA-N -1 3 191.190 0.069 10 0 ACAEHM Cn1cc([C@H](NC2CC2)C(=O)[O-])cn1 37183294 169043038 /nfs/dbraw/zinc/04/30/38/169043038.db2.gz JWDNBUDZBAYESG-QMMMGPOBSA-N -1 3 195.222 0.298 10 0 ACAEHM Cn1cc2c(c1)[C@H](C(=O)[O-])CNC2 76603951 169043550 /nfs/dbraw/zinc/04/35/50/169043550.db2.gz IRJJRNGTBRMTFO-SSDOTTSWSA-N -1 3 180.207 0.297 10 0 ACAEHM Cn1cc2c(c1)[C@@H](C(=O)[O-])CNC2 76603954 169043592 /nfs/dbraw/zinc/04/35/92/169043592.db2.gz IRJJRNGTBRMTFO-ZETCQYMHSA-N -1 3 180.207 0.297 10 0 ACAEHM Cn1cc2c(c1C(=O)[O-])CNC2 82403193 169043659 /nfs/dbraw/zinc/04/36/59/169043659.db2.gz PSCCNEFMAVAPQK-UHFFFAOYSA-N -1 3 166.180 0.327 10 0 ACAEHM Cn1ccc(-c2cc(=O)[n-]c(N)n2)c1 71500596 169043739 /nfs/dbraw/zinc/04/37/39/169043739.db2.gz PIEGVINFFOXDLZ-UHFFFAOYSA-N -1 3 190.206 0.358 10 0 ACAEHM Cn1ccc(=NCC(=O)[O-])cc1 39058532 169045798 /nfs/dbraw/zinc/04/57/98/169045798.db2.gz WBYZAZNZPYIWEJ-UHFFFAOYSA-N -1 3 166.180 0.010 10 0 ACAEHM Cn1ccc([C@]2(C)NC(=O)[N-]C2=O)c1 71506255 169046357 /nfs/dbraw/zinc/04/63/57/169046357.db2.gz MHPGHEVRQCPURI-VIFPVBQESA-N -1 3 193.206 0.080 10 0 ACAEHM Cn1ccc([C@@H](N)C(=O)[O-])c1 82522484 169046481 /nfs/dbraw/zinc/04/64/81/169046481.db2.gz KFGNAXIANZOLDZ-ZCFIWIBFSA-N -1 3 154.169 0.110 10 0 ACAEHM Cn1ccc([C@H](N)C(=O)[O-])c1 82522483 169046553 /nfs/dbraw/zinc/04/65/53/169046553.db2.gz KFGNAXIANZOLDZ-LURJTMIESA-N -1 3 154.169 0.110 10 0 ACAEHM Cn1ccc([C@@]2(C)NC(=O)[N-]C2=O)c1 71506256 169047077 /nfs/dbraw/zinc/04/70/77/169047077.db2.gz MHPGHEVRQCPURI-SECBINFHSA-N -1 3 193.206 0.080 10 0 ACAEHM Cn1ccnc1NCCC(=O)[O-] 50605044 169051811 /nfs/dbraw/zinc/05/18/11/169051811.db2.gz OIZIMWFFEKZIKB-UHFFFAOYSA-N -1 3 169.184 0.307 10 0 ACAEHM Cn1ccnc1NC(C)(C)C(=O)[O-] 50605182 169052028 /nfs/dbraw/zinc/05/20/28/169052028.db2.gz WARAVOSZDQFSRX-UHFFFAOYSA-N -1 3 183.211 0.695 10 0 ACAEHM Cn1ccnc1NCCCC(=O)[O-] 50605047 169052863 /nfs/dbraw/zinc/05/28/63/169052863.db2.gz YJVJDUSPWOVLNF-UHFFFAOYSA-N -1 3 183.211 0.697 10 0 ACAEHM Cn1ccnc1N[C@@H](C(=O)[O-])C1CC1 54505865 169054014 /nfs/dbraw/zinc/05/40/14/169054014.db2.gz QAYYJGVDOFWOPO-SSDOTTSWSA-N -1 3 195.222 0.695 10 0 ACAEHM Cn1ccnc1N[C@H](C(=O)[O-])C1CC1 54505862 169054763 /nfs/dbraw/zinc/05/47/63/169054763.db2.gz QAYYJGVDOFWOPO-ZETCQYMHSA-N -1 3 195.222 0.695 10 0 ACAEHM Cn1cnc2c(=N[O-])nc[nH]c21 5758661 169055286 /nfs/dbraw/zinc/05/52/86/169055286.db2.gz ODJDQMHTJOZHFO-UHFFFAOYSA-N -1 3 165.156 0.164 10 0 ACAEHM Cn1cnc2c([O-])ccc(O)c21 95922709 169056326 /nfs/dbraw/zinc/05/63/26/169056326.db2.gz ZTENTJNRKHDCMC-UHFFFAOYSA-N -1 3 164.164 0.985 10 0 ACAEHM Cn1cnnc1-c1ccc(N)cc1[O-] 54497562 169057417 /nfs/dbraw/zinc/05/74/17/169057417.db2.gz DWCCSHNIYNRTFZ-UHFFFAOYSA-N -1 3 190.206 0.770 10 0 ACAEHM Cn1nc(-c2cnccn2)[n-]c1=S 44550051 169059841 /nfs/dbraw/zinc/05/98/41/169059841.db2.gz LOCRUABCRCTABF-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM Cn1nnc2cc([O-])ccc21 77019001 169069680 /nfs/dbraw/zinc/06/96/80/169069680.db2.gz OHOWSZQUEFZDHM-UHFFFAOYSA-N -1 3 149.153 0.674 10 0 ACAEHM Cn1[n-]nc2ncnc-2c1=S 39188603 169070484 /nfs/dbraw/zinc/07/04/84/169070484.db2.gz NVVLBSQNDCBKBX-UHFFFAOYSA-N -1 3 167.197 0.421 10 0 ACAEHM Cn1nnc2nc[n-]c2c1=S 39188603 169070487 /nfs/dbraw/zinc/07/04/87/169070487.db2.gz NVVLBSQNDCBKBX-UHFFFAOYSA-N -1 3 167.197 0.421 10 0 ACAEHM Fc1cnc(=S)[n-]c1 39053323 169089077 /nfs/dbraw/zinc/08/90/77/169089077.db2.gz OWOJAAFKZQLMHZ-UHFFFAOYSA-N -1 3 130.147 0.904 10 0 ACAEHM N#C[N-]C(=O)c1ccc(N)cc1 39065585 169106259 /nfs/dbraw/zinc/10/62/59/169106259.db2.gz TTXMBQPCLWNGDO-UHFFFAOYSA-N -1 3 161.164 0.480 10 0 ACAEHM N/C=C\C1=CC=N[C@@H](C(=O)[O-])C1 39058539 169134512 /nfs/dbraw/zinc/13/45/12/169134512.db2.gz WLZUCXIQGPPJFX-BYXPXVBTSA-N -1 3 166.180 0.313 10 0 ACAEHM N/C=C\C1=CC=N[C@H](C(=O)[O-])C1 39058540 169134867 /nfs/dbraw/zinc/13/48/67/169134867.db2.gz WLZUCXIQGPPJFX-YYHMEYGGSA-N -1 3 166.180 0.313 10 0 ACAEHM NC(=[NH2+])c1ccc([O-])cc1[O-] 33845065 169141968 /nfs/dbraw/zinc/14/19/68/169141968.db2.gz NTBJXJQBQPPABZ-UHFFFAOYSA-N -1 3 152.153 0.382 10 0 ACAEHM N=C(NO)c1cc(F)cc(C(=O)[O-])c1 75848090 169142461 /nfs/dbraw/zinc/14/24/61/169142461.db2.gz CXTAUTJRGKSZHY-UHFFFAOYSA-N -1 3 198.153 0.828 10 0 ACAEHM N=C(NO)c1ccccc1C(=O)[O-] 75848084 169143076 /nfs/dbraw/zinc/14/30/76/169143076.db2.gz ADABLPLLJHXDJT-UHFFFAOYSA-N -1 3 180.163 0.689 10 0 ACAEHM N=C(NO)c1cc(F)ccc1[O-] 75848065 169143628 /nfs/dbraw/zinc/14/36/28/169143628.db2.gz RIQXSUAZHKCUQU-UHFFFAOYSA-N -1 3 170.143 0.835 10 0 ACAEHM N=[S@@](N)c1cc(O)ccc1[O-] 35570324 169143987 /nfs/dbraw/zinc/14/39/87/169143987.db2.gz KADICMHQIYDTEN-UHFFFAOYSA-N -1 3 172.209 0.711 10 0 ACAEHM N=Cc1ccncc1[O-] 72230817 169144700 /nfs/dbraw/zinc/14/47/00/169144700.db2.gz ZORIVXZZSDMYAV-UHFFFAOYSA-N -1 3 122.127 0.785 10 0 ACAEHM NC1=NC(=O)[N-]C1=C(Cl)Cl 45821135 169145351 /nfs/dbraw/zinc/14/53/51/169145351.db2.gz BZMJMJKGWJXFNR-UHFFFAOYSA-N -1 3 179.994 0.923 10 0 ACAEHM NC(=O)C(=S)Nc1ccccc1[O-] 20508137 169145944 /nfs/dbraw/zinc/14/59/44/169145944.db2.gz CWEBMTKMFHDVCT-UHFFFAOYSA-N -1 3 196.231 0.617 10 0 ACAEHM NC(=O)/C=C/c1ncccc1[O-] 44261408 169146450 /nfs/dbraw/zinc/14/64/50/169146450.db2.gz YFTGNQDXORLJJF-ONEGZZNKSA-N -1 3 164.164 0.286 10 0 ACAEHM NC(=O)C=C([O-])C(F)(F)F 100293726 169146968 /nfs/dbraw/zinc/14/69/68/169146968.db2.gz GBWMCYHUMZCZBO-OWOJBTEDSA-N -1 3 155.075 0.476 10 0 ACAEHM NC(=O)N([O-])Cc1ccco1 13762844 169154947 /nfs/dbraw/zinc/15/49/47/169154947.db2.gz VVLFKPCJXQDEBB-UHFFFAOYSA-N -1 3 156.141 0.550 10 0 ACAEHM NC(=O)N([O-])Cc1ccc(CO)o1 29570861 169155637 /nfs/dbraw/zinc/15/56/37/169155637.db2.gz DJUJHOQIVRBABL-UHFFFAOYSA-N -1 3 186.167 0.042 10 0 ACAEHM NC(=O)N1NC=C[C@]1([O-])C(F)(F)F 4234543 169156580 /nfs/dbraw/zinc/15/65/80/169156580.db2.gz YMCKETQMSPGQNX-BYPYZUCNSA-N -1 3 197.116 0.008 10 0 ACAEHM NC(=O)[N-]C(=O)Oc1ccccc1 13311218 169156612 /nfs/dbraw/zinc/15/66/12/169156612.db2.gz BOOLNDQTRIDYQF-UHFFFAOYSA-N -1 3 180.163 0.854 10 0 ACAEHM NC(=O)N1NC=C[C@@]1([O-])C(F)(F)F 4234542 169156804 /nfs/dbraw/zinc/15/68/04/169156804.db2.gz YMCKETQMSPGQNX-SCSAIBSYSA-N -1 3 197.116 0.008 10 0 ACAEHM NC(=O)Nc1ccccc1[O-] 1720564 169159634 /nfs/dbraw/zinc/15/96/34/169159634.db2.gz BQJBONTVMVGWPV-UHFFFAOYSA-N -1 3 152.153 0.883 10 0 ACAEHM NC(=O)c1c[nH]c2cccc([O-])c12 75566116 169164359 /nfs/dbraw/zinc/16/43/59/169164359.db2.gz NWALPTMYHSXBHX-UHFFFAOYSA-N -1 3 176.175 0.972 10 0 ACAEHM NC(=O)c1cc(=O)c2ccccc2[n-]1 37404475 169164415 /nfs/dbraw/zinc/16/44/15/169164415.db2.gz RINRLYXWGIBGMT-UHFFFAOYSA-N -1 3 188.186 0.627 10 0 ACAEHM NC(N)c1ccc(/C=C/C(=O)[O-])cc1 21992739 169167584 /nfs/dbraw/zinc/16/75/84/169167584.db2.gz HJNARMHVCHFGOW-ZZXKWVIFSA-N -1 3 192.218 0.700 10 0 ACAEHM NC(=S)c1ncccc1[O-] 34536740 169168329 /nfs/dbraw/zinc/16/83/29/169168329.db2.gz DWSQOVNZQNMXKX-UHFFFAOYSA-N -1 3 154.194 0.421 10 0 ACAEHM NCC(=O)[N-]OCc1ccccc1 21984274 169175108 /nfs/dbraw/zinc/17/51/08/169175108.db2.gz ADTJHTYWRYNWNF-UHFFFAOYSA-N -1 3 180.207 0.193 10 0 ACAEHM NCC(=O)NCc1ccc([O-])c(F)c1 83342868 169175229 /nfs/dbraw/zinc/17/52/29/169175229.db2.gz OLMRDMHXPIXTGN-UHFFFAOYSA-N -1 3 198.197 0.106 10 0 ACAEHM NCC(=O)NCc1ccc([O-])cc1F 83342870 169175511 /nfs/dbraw/zinc/17/55/11/169175511.db2.gz OCIGHWFFJKJMOM-UHFFFAOYSA-N -1 3 198.197 0.106 10 0 ACAEHM NCC(=O)c1ccc([O-])cc1O 82852477 169176561 /nfs/dbraw/zinc/17/65/61/169176561.db2.gz LZMYGHOIBGJKCA-UHFFFAOYSA-N -1 3 167.164 0.239 10 0 ACAEHM NCC(=O)c1cccc(F)c1[O-] 82854046 169176566 /nfs/dbraw/zinc/17/65/66/169176566.db2.gz GQTIKNGDASXHGZ-UHFFFAOYSA-N -1 3 169.155 0.673 10 0 ACAEHM NCC(=O)c1cc(F)ccc1[O-] 82854047 169176575 /nfs/dbraw/zinc/17/65/75/169176575.db2.gz SBGFDNHJJXPLQB-UHFFFAOYSA-N -1 3 169.155 0.673 10 0 ACAEHM NCC(=O)c1ccc(F)cc1[O-] 82854045 169176998 /nfs/dbraw/zinc/17/69/98/169176998.db2.gz UZKIWHFJVWNNBR-UHFFFAOYSA-N -1 3 169.155 0.673 10 0 ACAEHM NCCc1nc(=O)c2sccc2[n-]1 82386509 169200258 /nfs/dbraw/zinc/20/02/58/169200258.db2.gz OPTJRJODTWZQKD-UHFFFAOYSA-N -1 3 195.247 0.486 10 0 ACAEHM NC[C@@H](N)c1cccc(C(=O)[O-])c1F 72200531 169202503 /nfs/dbraw/zinc/20/25/03/169202503.db2.gz OUHCYEOKKWESCD-SSDOTTSWSA-N -1 3 198.197 0.482 10 0 ACAEHM NC[C@@H](N)c1ccc(C(=O)[O-])cc1F 72200527 169202508 /nfs/dbraw/zinc/20/25/08/169202508.db2.gz FCRJZXWNCVKRMU-MRVPVSSYSA-N -1 3 198.197 0.482 10 0 ACAEHM NC[C@@H](N)c1cc(C(=O)[O-])ccc1F 72200525 169203456 /nfs/dbraw/zinc/20/34/56/169203456.db2.gz KFCCVLPKQPPQMR-MRVPVSSYSA-N -1 3 198.197 0.482 10 0 ACAEHM NC[C@@H](N)c1ccc(C(=O)[O-])s1 44470043 169203952 /nfs/dbraw/zinc/20/39/52/169203952.db2.gz XJFHZYVFIWYWCY-SCSAIBSYSA-N -1 3 186.236 0.405 10 0 ACAEHM NC[C@H](N)c1ccc(C(=O)[O-])s1 44470046 169212306 /nfs/dbraw/zinc/21/23/06/169212306.db2.gz XJFHZYVFIWYWCY-BYPYZUCNSA-N -1 3 186.236 0.405 10 0 ACAEHM NC[C@H](N)c1cccc(C(=O)[O-])c1F 72200532 169213013 /nfs/dbraw/zinc/21/30/13/169213013.db2.gz OUHCYEOKKWESCD-ZETCQYMHSA-N -1 3 198.197 0.482 10 0 ACAEHM NC[C@H](N)c1cc(C(=O)[O-])ccc1F 72200526 169213259 /nfs/dbraw/zinc/21/32/59/169213259.db2.gz KFCCVLPKQPPQMR-QMMMGPOBSA-N -1 3 198.197 0.482 10 0 ACAEHM NC[C@H](N)c1ccc(C(=O)[O-])cc1F 72200528 169213341 /nfs/dbraw/zinc/21/33/41/169213341.db2.gz FCRJZXWNCVKRMU-QMMMGPOBSA-N -1 3 198.197 0.482 10 0 ACAEHM NCc1cc(CC(=O)[O-])ccc1F 44250046 169218674 /nfs/dbraw/zinc/21/86/74/169218674.db2.gz WQWJXMANSHXPBM-UHFFFAOYSA-N -1 3 183.182 0.912 10 0 ACAEHM NCc1cc(CC(=O)[O-])ccn1 21985035 169218772 /nfs/dbraw/zinc/21/87/72/169218772.db2.gz MHNVJRWDPADGIQ-UHFFFAOYSA-N -1 3 166.180 0.167 10 0 ACAEHM NCc1cc(=O)[n-]c(-c2ccco2)n1 58054064 169218828 /nfs/dbraw/zinc/21/88/28/169218828.db2.gz LSULSTKYXXUZJX-UHFFFAOYSA-N -1 3 191.190 0.489 10 0 ACAEHM NCc1c(C(=O)[O-])nc2n1CCS2 75485305 169218865 /nfs/dbraw/zinc/21/88/65/169218865.db2.gz DXWABMVNSNAFLQ-UHFFFAOYSA-N -1 3 199.235 0.146 10 0 ACAEHM NCc1cc(C(=O)[O-])sn1 76592958 169219033 /nfs/dbraw/zinc/21/90/33/169219033.db2.gz XMEKTNVQSGJZCR-UHFFFAOYSA-N -1 3 158.182 0.300 10 0 ACAEHM NCc1cc(Cl)c([O-])cn1 95773636 169219283 /nfs/dbraw/zinc/21/92/83/169219283.db2.gz GVINQJBKHHJNLQ-UHFFFAOYSA-N -1 3 158.588 0.899 10 0 ACAEHM NCc1c(F)cccc1OCC(=O)[O-] 40907152 169219586 /nfs/dbraw/zinc/21/95/86/169219586.db2.gz GVWFQWLBXMTHMQ-UHFFFAOYSA-N -1 3 199.181 0.748 10 0 ACAEHM NCc1cc(O)cc(C(=O)[O-])c1 95723900 169219913 /nfs/dbraw/zinc/21/99/13/169219913.db2.gz WMAFGECJYMJFBW-UHFFFAOYSA-N -1 3 167.164 0.549 10 0 ACAEHM NCc1cc(O)ccc1C(=O)[O-] 95719976 169220121 /nfs/dbraw/zinc/22/01/21/169220121.db2.gz DRNFBTMXRSUCJQ-UHFFFAOYSA-N -1 3 167.164 0.549 10 0 ACAEHM NCc1cc([O-])ccc1C=O 95721425 169220225 /nfs/dbraw/zinc/22/02/25/169220225.db2.gz KLDRHFILTJFSTH-UHFFFAOYSA-N -1 3 151.165 0.663 10 0 ACAEHM NCc1cc(Cl)cc(C(=O)[O-])n1 82879358 169220337 /nfs/dbraw/zinc/22/03/37/169220337.db2.gz CRDPBHCRUYIBCA-UHFFFAOYSA-N -1 3 186.598 0.892 10 0 ACAEHM NCc1cc(O)ccc1CC(=O)[O-] 39212400 169221214 /nfs/dbraw/zinc/22/12/14/169221214.db2.gz FEULZCSWZZYMKQ-UHFFFAOYSA-N -1 3 181.191 0.478 10 0 ACAEHM NCc1ccc(C(=O)[O-])[nH]1 34580508 169221555 /nfs/dbraw/zinc/22/15/55/169221555.db2.gz MLKBXEMBGLQJDE-UHFFFAOYSA-N -1 3 140.142 0.172 10 0 ACAEHM NCc1ccc([O-])c(Cl)n1 82405591 169223823 /nfs/dbraw/zinc/22/38/23/169223823.db2.gz LLIAHTOGBZNZSM-UHFFFAOYSA-N -1 3 158.588 0.899 10 0 ACAEHM NCc1ccccc1S(=O)(=O)[O-] 83341276 169224363 /nfs/dbraw/zinc/22/43/63/169224363.db2.gz ARPXGRXUCSVOEP-UHFFFAOYSA-N -1 3 187.220 0.392 10 0 ACAEHM NCc1cccnc1C(=O)[O-] 83339555 169225317 /nfs/dbraw/zinc/22/53/17/169225317.db2.gz PHXQROUITYIKPX-UHFFFAOYSA-N -1 3 152.153 0.239 10 0 ACAEHM NCc1cn2c(C(=O)[O-])csc2n1 76789134 169225412 /nfs/dbraw/zinc/22/54/12/169225412.db2.gz NQDKDSIDPNZAMC-UHFFFAOYSA-N -1 3 197.219 0.553 10 0 ACAEHM NCc1cn2c(C(=O)[O-])cccc2n1 82889106 169225417 /nfs/dbraw/zinc/22/54/17/169225417.db2.gz FDTMTKHCDCFJRE-UHFFFAOYSA-N -1 3 191.190 0.491 10 0 ACAEHM NCc1cn2cc(C(=O)[O-])ccc2n1 82889101 169225521 /nfs/dbraw/zinc/22/55/21/169225521.db2.gz VXQIIPAAMOVWOT-UHFFFAOYSA-N -1 3 191.190 0.491 10 0 ACAEHM NCc1cn2ccc(C(=O)[O-])cc2n1 82889100 169226204 /nfs/dbraw/zinc/22/62/04/169226204.db2.gz MDNFFDRUKIXSFB-UHFFFAOYSA-N -1 3 191.190 0.491 10 0 ACAEHM NCc1cnc(-c2ccco2)[n-]c1=O 82636564 169226221 /nfs/dbraw/zinc/22/62/21/169226221.db2.gz ZREDWLYHZGEHIW-UHFFFAOYSA-N -1 3 191.190 0.489 10 0 ACAEHM NCc1cccn1CC(=O)[O-] 39057738 169226401 /nfs/dbraw/zinc/22/64/01/169226401.db2.gz AKGXOKCYOMZMKB-UHFFFAOYSA-N -1 3 154.169 0.031 10 0 ACAEHM NCc1cnc(C2CCCC2)[n-]c1=O 82637009 169226666 /nfs/dbraw/zinc/22/66/66/169226666.db2.gz FQVSVKULABPRHO-UHFFFAOYSA-N -1 3 193.250 0.886 10 0 ACAEHM NCc1cnc(C(=O)[O-])s1 39058030 169226696 /nfs/dbraw/zinc/22/66/96/169226696.db2.gz KQFQAICBPMSDBD-UHFFFAOYSA-N -1 3 158.182 0.300 10 0 ACAEHM NCc1cnc(C2CC2)[n-]c1=O 82632743 169226897 /nfs/dbraw/zinc/22/68/97/169226897.db2.gz WGNLJIWJSHPPNI-UHFFFAOYSA-N -1 3 165.196 0.106 10 0 ACAEHM NCc1coc2c([O-])cncc12 82850833 169227079 /nfs/dbraw/zinc/22/70/79/169227079.db2.gz QEPFEBHLFRLCSA-UHFFFAOYSA-N -1 3 164.164 0.992 10 0 ACAEHM NCc1cncc(C(=O)[O-])c1 26459974 169227114 /nfs/dbraw/zinc/22/71/14/169227114.db2.gz DFOKHPBPIPSZEH-UHFFFAOYSA-N -1 3 152.153 0.239 10 0 ACAEHM NCc1cnc(Cl)c([O-])c1 82855728 169227127 /nfs/dbraw/zinc/22/71/27/169227127.db2.gz HHNSZGYWFMXGGB-UHFFFAOYSA-N -1 3 158.588 0.899 10 0 ACAEHM NCc1coc(C(=O)[O-])c1 84250453 169227170 /nfs/dbraw/zinc/22/71/70/169227170.db2.gz XTLFZCYHCYCMLT-UHFFFAOYSA-N -1 3 141.126 0.437 10 0 ACAEHM NCc1cncc([O-])c1Cl 95773626 169227429 /nfs/dbraw/zinc/22/74/29/169227429.db2.gz OLTWTPSXYDYQIC-UHFFFAOYSA-N -1 3 158.588 0.899 10 0 ACAEHM NCc1cnc2c([O-])cccn12 36222614 169227733 /nfs/dbraw/zinc/22/77/33/169227733.db2.gz LGNKFNSSGBSGPH-UHFFFAOYSA-N -1 3 163.180 0.499 10 0 ACAEHM NCc1cnccc1CCC(=O)[O-] 39120746 169227865 /nfs/dbraw/zinc/22/78/65/169227865.db2.gz CLIMCPUPQFNNND-UHFFFAOYSA-N -1 3 180.207 0.558 10 0 ACAEHM NCc1nc(-c2ccccc2[O-])no1 82889107 169228142 /nfs/dbraw/zinc/22/81/42/169228142.db2.gz KXAMMXDCSIBEFZ-UHFFFAOYSA-N -1 3 191.190 0.901 10 0 ACAEHM NCc1nc(C(F)(F)F)cc(=O)[n-]1 70947536 169228201 /nfs/dbraw/zinc/22/82/01/169228201.db2.gz AUJYXYVAEKAQMT-UHFFFAOYSA-N -1 3 193.128 0.660 10 0 ACAEHM NCc1csc(C2(C(=O)[O-])CC2)n1 83342933 169228335 /nfs/dbraw/zinc/22/83/35/169228335.db2.gz HMGRCKRBHJJXRC-UHFFFAOYSA-N -1 3 198.247 0.718 10 0 ACAEHM NCc1cocc1C(=O)[O-] 95560386 169228412 /nfs/dbraw/zinc/22/84/12/169228412.db2.gz MYWMLFIKSZVYKR-UHFFFAOYSA-N -1 3 141.126 0.437 10 0 ACAEHM NCc1nc(=O)c2sccc2[n-]1 36922903 169228479 /nfs/dbraw/zinc/22/84/79/169228479.db2.gz ZNILDJCMEIPDHW-UHFFFAOYSA-N -1 3 181.220 0.443 10 0 ACAEHM NCc1nc(C(=O)[O-])c2ccccn12 75844878 169228859 /nfs/dbraw/zinc/22/88/59/169228859.db2.gz HOKNMSROPWKJJO-UHFFFAOYSA-N -1 3 191.190 0.491 10 0 ACAEHM NCc1nc(-c2ccc([O-])cc2)no1 20268669 169228991 /nfs/dbraw/zinc/22/89/91/169228991.db2.gz SFTSBSZUACDIEK-UHFFFAOYSA-N -1 3 191.190 0.901 10 0 ACAEHM NCc1csc(CC(=O)[O-])n1 83340096 169229075 /nfs/dbraw/zinc/22/90/75/169229075.db2.gz IOSGSLXSXMPMJL-UHFFFAOYSA-N -1 3 172.209 0.229 10 0 ACAEHM NCc1cscc1C(=O)[O-] 95560041 169229857 /nfs/dbraw/zinc/22/98/57/169229857.db2.gz YYVNKOLOCCUNTM-UHFFFAOYSA-N -1 3 157.194 0.905 10 0 ACAEHM NCc1nc(C2CCCC2)cc(=O)[n-]1 83279074 169229870 /nfs/dbraw/zinc/22/98/70/169229870.db2.gz ACSAAMCCWRJZBG-UHFFFAOYSA-N -1 3 193.250 0.886 10 0 ACAEHM NCc1csc(/C=C/C(=O)[O-])n1 83340907 169229955 /nfs/dbraw/zinc/22/99/55/169229955.db2.gz JOYNHMRSLRKAOT-OWOJBTEDSA-N -1 3 184.220 0.700 10 0 ACAEHM NCc1csc([N-]c2nc[nH]n2)n1 76786148 169229957 /nfs/dbraw/zinc/22/99/57/169229957.db2.gz SQKGICSNJXLKFJ-UHFFFAOYSA-N -1 3 196.239 0.464 10 0 ACAEHM NCc1nc2c(c(=O)[n-]1)CCCC2 20440115 169229969 /nfs/dbraw/zinc/22/99/69/169229969.db2.gz NCIGYYMJDYSIRK-UHFFFAOYSA-N -1 3 179.223 0.107 10 0 ACAEHM NCc1ncccc1C(=O)[O-] 83339556 169230400 /nfs/dbraw/zinc/23/04/00/169230400.db2.gz WOPJKAACXINIPZ-UHFFFAOYSA-N -1 3 152.153 0.239 10 0 ACAEHM NCc1nnc(-c2ccc([O-])cc2)o1 83341606 169230503 /nfs/dbraw/zinc/23/05/03/169230503.db2.gz AXGZFBXORXBMSA-UHFFFAOYSA-N -1 3 191.190 0.901 10 0 ACAEHM NCc1nnc(-c2ccccc2[O-])o1 83341607 169230681 /nfs/dbraw/zinc/23/06/81/169230681.db2.gz LJCWJJJWXFNHQZ-UHFFFAOYSA-N -1 3 191.190 0.901 10 0 ACAEHM NCc1nnc(-c2cncc([O-])c2)o1 83341723 169230942 /nfs/dbraw/zinc/23/09/42/169230942.db2.gz NPJKHQWQMWTRIX-UHFFFAOYSA-N -1 3 192.178 0.296 10 0 ACAEHM NCc1sccc1CC(=O)[O-] 163884080 169232414 /nfs/dbraw/zinc/23/24/14/169232414.db2.gz KBMWGBFVRKCFFJ-UHFFFAOYSA-N -1 3 171.221 0.834 10 0 ACAEHM NCc1scnc1C(=O)[O-] 57354266 169232703 /nfs/dbraw/zinc/23/27/03/169232703.db2.gz GJQIGYFSBGRTMW-UHFFFAOYSA-N -1 3 158.182 0.300 10 0 ACAEHM NNc1ccnc(=S)[n-]1 6119141 169238081 /nfs/dbraw/zinc/23/80/81/169238081.db2.gz RAHVLNJJZXBUAY-UHFFFAOYSA-N -1 3 142.187 0.425 10 0 ACAEHM NN=c1[n-]c2[nH]ccc(=O)c2s1 75575884 169238785 /nfs/dbraw/zinc/23/87/85/169238785.db2.gz LHQPPOFHMJAGFT-UHFFFAOYSA-N -1 3 182.208 0.270 10 0 ACAEHM NN=c1nc(C(=O)[O-])c(Cl)c[nH]1 19425822 169239006 /nfs/dbraw/zinc/23/90/06/169239006.db2.gz ZNMZTMCOQPCQJJ-UHFFFAOYSA-N -1 3 188.574 0.114 10 0 ACAEHM NN=c1s[n-]nc1CN1CCCC1 51146638 169239441 /nfs/dbraw/zinc/23/94/41/169239441.db2.gz NZBKMLXLXGBBID-UHFFFAOYSA-N -1 3 199.283 0.420 10 0 ACAEHM NN=c1[n-]cnc(CF)c1F 26466574 169239571 /nfs/dbraw/zinc/23/95/71/169239571.db2.gz QYAJLNMTROMGRC-UHFFFAOYSA-N -1 3 160.127 0.371 10 0 ACAEHM NN=c1nc[n-]c(CF)c1F 26466574 169239572 /nfs/dbraw/zinc/23/95/72/169239572.db2.gz QYAJLNMTROMGRC-UHFFFAOYSA-N -1 3 160.127 0.371 10 0 ACAEHM NN=c1[n-]nc(Cl)c2cccnc12 75598537 169240216 /nfs/dbraw/zinc/24/02/16/169240216.db2.gz GWCZNTYOYXEPRP-UHFFFAOYSA-N -1 3 195.613 0.964 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccc2c1OCC2 82891945 169241377 /nfs/dbraw/zinc/24/13/77/169241377.db2.gz XUHBIZKLVDTICO-MRVPVSSYSA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](O)c1ccccc1F 38812185 169241402 /nfs/dbraw/zinc/24/14/02/169241402.db2.gz MFHPTGBCQVABHI-SFYZADRCSA-N -1 3 199.181 0.271 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cc[nH]c1 82522323 169241432 /nfs/dbraw/zinc/24/14/32/169241432.db2.gz IMYWDADMTBVYCJ-RXMQYKEDSA-N -1 3 140.142 0.099 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2c(c1)OCC2 82891947 169241445 /nfs/dbraw/zinc/24/14/45/169241445.db2.gz USRDCFVEFMVWQI-SECBINFHSA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](O)C1CCCCC1 34076157 169241466 /nfs/dbraw/zinc/24/14/66/169241466.db2.gz MPPSCQJRTVSDRL-HTQZYQBOSA-N -1 3 187.239 0.340 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](O)C1CCCCC1 75577712 169241483 /nfs/dbraw/zinc/24/14/83/169241483.db2.gz MPPSCQJRTVSDRL-SFYZADRCSA-N -1 3 187.239 0.340 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2c[nH]nc2c1 82889041 169241631 /nfs/dbraw/zinc/24/16/31/169241631.db2.gz BUEFJLGWDRKEMY-MRVPVSSYSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(C=O)c(O)c1 2001697 169241655 /nfs/dbraw/zinc/24/16/55/169241655.db2.gz MWSKDGPKFCWPOF-MRVPVSSYSA-N -1 3 195.174 0.289 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2n[nH]cc2c1 82889043 169241827 /nfs/dbraw/zinc/24/18/27/169241827.db2.gz XYLUDDUBTHAFEJ-MRVPVSSYSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2ocnc2c1 82890583 169241841 /nfs/dbraw/zinc/24/18/41/169241841.db2.gz KZZAPPUIMBKBPP-MRVPVSSYSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2[nH]cnc2c1 82889076 169241857 /nfs/dbraw/zinc/24/18/57/169241857.db2.gz VZFBHCFPPIXYSL-MRVPVSSYSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2nc[nH]c2c1 82889076 169241858 /nfs/dbraw/zinc/24/18/58/169241858.db2.gz VZFBHCFPPIXYSL-MRVPVSSYSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccc2c1CCO2 82388438 169241936 /nfs/dbraw/zinc/24/19/36/169241936.db2.gz CQTCIZCVGIFCTM-SECBINFHSA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1F 36459504 169242036 /nfs/dbraw/zinc/24/20/36/169242036.db2.gz MFHPTGBCQVABHI-HTQZYQBOSA-N -1 3 199.181 0.271 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2c(c1)CCN2 76135425 169242040 /nfs/dbraw/zinc/24/20/40/169242040.db2.gz KDCMYUXIZGWQQF-SECBINFHSA-N -1 3 192.218 0.739 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccn2ccnc2c1 82889032 169242068 /nfs/dbraw/zinc/24/20/68/169242068.db2.gz YSENRHSNRSASMH-MRVPVSSYSA-N -1 3 191.190 0.419 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccnc(Cl)c1 83276780 169242077 /nfs/dbraw/zinc/24/20/77/169242077.db2.gz RJUHNFPPXCPMSZ-ZCFIWIBFSA-N -1 3 186.598 0.819 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(O)cc1F 82877668 169242201 /nfs/dbraw/zinc/24/22/01/169242201.db2.gz PCSXVWKMSLYKME-SSDOTTSWSA-N -1 3 185.154 0.616 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccc2c[nH]nc12 82889039 169242310 /nfs/dbraw/zinc/24/23/10/169242310.db2.gz GDMAIYSKUUNZLD-SSDOTTSWSA-N -1 3 191.190 0.647 10 0 ACAEHM NSc1nc2cncnc2[n-]1 43898854 169242340 /nfs/dbraw/zinc/24/23/40/169242340.db2.gz KTUHBEAQDPCSLP-UHFFFAOYSA-N -1 3 167.197 0.319 10 0 ACAEHM N[C@@H](C(=O)[O-])C1=CCCCC1 3594267 169242497 /nfs/dbraw/zinc/24/24/97/169242497.db2.gz AVTKZPFBQWAWKT-SSDOTTSWSA-N -1 3 155.197 0.899 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2ncoc2c1 82890585 169242531 /nfs/dbraw/zinc/24/25/31/169242531.db2.gz BLMVGKRNFUMVKF-MRVPVSSYSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc2nccn2c1 82889030 169242632 /nfs/dbraw/zinc/24/26/32/169242632.db2.gz DEZQFDIHLPRKEW-MRVPVSSYSA-N -1 3 191.190 0.419 10 0 ACAEHM N[C@@H](CC(=O)c1cccnc1)C(=O)[O-] 6093428 169243001 /nfs/dbraw/zinc/24/30/01/169243001.db2.gz BOOQPWXVCDYIJP-ZETCQYMHSA-N -1 3 194.190 0.066 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1cocn1 82844960 169243088 /nfs/dbraw/zinc/24/30/88/169243088.db2.gz BTKYIINIKFHKJM-BYPYZUCNSA-N -1 3 156.141 0.149 10 0 ACAEHM N[C@@H](CC(=O)c1ccco1)C(=O)[O-] 15248510 169243892 /nfs/dbraw/zinc/24/38/92/169243892.db2.gz KJZYUHUJOOMESO-YFKPBYRVSA-N -1 3 183.163 0.264 10 0 ACAEHM N[C@@H](CO)c1ccc(C(=O)[O-])cc1 72197433 169245352 /nfs/dbraw/zinc/24/53/52/169245352.db2.gz YAJRZOXNTFDYLP-QMMMGPOBSA-N -1 3 181.191 0.377 10 0 ACAEHM N[C@@H](CO)c1ccc(F)cc1C(=O)[O-] 72197859 169245367 /nfs/dbraw/zinc/24/53/67/169245367.db2.gz DCYSZTQOQRJYBC-QMMMGPOBSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1cc(F)c([O-])c(F)c1 72197637 169245453 /nfs/dbraw/zinc/24/54/53/169245453.db2.gz HGQRPQLWEROWKX-ZETCQYMHSA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@@H](CO)c1cc(C(=O)[O-])ccc1F 72197861 169245457 /nfs/dbraw/zinc/24/54/57/169245457.db2.gz AYCASZHWFJYOQP-QMMMGPOBSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1ccc(O)c(C(=O)[O-])c1 72197794 169245579 /nfs/dbraw/zinc/24/55/79/169245579.db2.gz YIRDXJQGGGMIPK-ZETCQYMHSA-N -1 3 197.190 0.083 10 0 ACAEHM N[C@@H](COCC(=O)[O-])c1ccccc1 41044486 169245623 /nfs/dbraw/zinc/24/56/23/169245623.db2.gz FTOABBBWNNKLOU-VIFPVBQESA-N -1 3 195.218 0.788 10 0 ACAEHM N[C@@H](CO)c1cccc(C(=O)[O-])c1F 72197863 169245677 /nfs/dbraw/zinc/24/56/77/169245677.db2.gz AXBRPEVEAGCLKD-ZETCQYMHSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1ccc(C(=O)[O-])cc1F 72197857 169245805 /nfs/dbraw/zinc/24/58/05/169245805.db2.gz IPRDQSFUHAIPAY-QMMMGPOBSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1ccc([O-])c(F)c1F 72197639 169245971 /nfs/dbraw/zinc/24/59/71/169245971.db2.gz RABVICHOJSPIKO-YFKPBYRVSA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@@H](CO)c1cc([O-])c(F)c(F)c1 72197648 169246005 /nfs/dbraw/zinc/24/60/05/169246005.db2.gz LAXYOOVQHURWEA-LURJTMIESA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@@H](COc1ccc(F)cc1)C(=O)[O-] 45517342 169246050 /nfs/dbraw/zinc/24/60/50/169246050.db2.gz WJHNRDRCQDYEEE-QMMMGPOBSA-N -1 3 199.181 0.616 10 0 ACAEHM N[C@@H](CO)c1cc(F)c([O-])cc1F 72197635 169246138 /nfs/dbraw/zinc/24/61/38/169246138.db2.gz YFDBZBWOEMMCOM-ZETCQYMHSA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@@H](COC1CCCC1)C(=O)[O-] 45505388 169246340 /nfs/dbraw/zinc/24/63/40/169246340.db2.gz ITRKPZJUWDOJSK-ZETCQYMHSA-N -1 3 173.212 0.358 10 0 ACAEHM N[C@@H](COc1ccccc1F)C(=O)[O-] 45514591 169246358 /nfs/dbraw/zinc/24/63/58/169246358.db2.gz LYKVTPRGFHONSJ-ZETCQYMHSA-N -1 3 199.181 0.616 10 0 ACAEHM N[C@@H](COc1cccc(F)c1)C(=O)[O-] 45518698 169246397 /nfs/dbraw/zinc/24/63/97/169246397.db2.gz HPFDCGIOGHIVSX-QMMMGPOBSA-N -1 3 199.181 0.616 10 0 ACAEHM N[C@@H](CO)c1cccc(F)c1C(=O)[O-] 72197851 169246503 /nfs/dbraw/zinc/24/65/03/169246503.db2.gz ADOPMSODVUNIFD-ZETCQYMHSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1cc(F)ccc1C(=O)[O-] 72197855 169246569 /nfs/dbraw/zinc/24/65/69/169246569.db2.gz IZTCZBFQKFPCAB-QMMMGPOBSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1ccccc1C(=O)[O-] 72197439 169246618 /nfs/dbraw/zinc/24/66/18/169246618.db2.gz CEZZQYLUAPUNQJ-QMMMGPOBSA-N -1 3 181.191 0.377 10 0 ACAEHM N[C@@H](CO)c1ccc(F)c(C(=O)[O-])c1 72197853 169246652 /nfs/dbraw/zinc/24/66/52/169246652.db2.gz NISNVQQXJHPVMY-QMMMGPOBSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1ccc(C(=O)[O-])c(F)c1 72197849 169246681 /nfs/dbraw/zinc/24/66/81/169246681.db2.gz YHZYAJSWPBHBOL-QMMMGPOBSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@@H](CO)c1cc(F)cc(C(=O)[O-])c1 72197865 169246733 /nfs/dbraw/zinc/24/67/33/169246733.db2.gz DQQQPYBHPMDHSK-QMMMGPOBSA-N -1 3 199.181 0.516 10 0 ACAEHM [NH3+][C@@H](Cc1cccc(F)c1[O-])C(=O)[O-] 34480689 169247389 /nfs/dbraw/zinc/24/73/89/169247389.db2.gz SXLIICLRRKYPSD-ZETCQYMHSA-N -1 3 199.181 0.486 10 0 ACAEHM [NH3+][C@@H](Cc1ccc(F)cc1[O-])C(=O)[O-] 82911698 169248044 /nfs/dbraw/zinc/24/80/44/169248044.db2.gz YGVCTROPJHABRS-ZETCQYMHSA-N -1 3 199.181 0.486 10 0 ACAEHM N[C@@H](c1ccccc1F)[C@@H](O)C(=O)[O-] 106876456 169249090 /nfs/dbraw/zinc/24/90/90/169249090.db2.gz UVPUCKXUPWNMOE-JGVFFNPUSA-N -1 3 199.181 0.271 10 0 ACAEHM N[C@@H](c1n[nH]c(=O)[n-]1)C1CCCCC1 42040275 169249358 /nfs/dbraw/zinc/24/93/58/169249358.db2.gz OULZQETYAWAKEP-SSDOTTSWSA-N -1 3 196.254 0.678 10 0 ACAEHM N[C@@H](c1nnn[n-]1)C1CCCC1 50273038 169249524 /nfs/dbraw/zinc/24/95/24/169249524.db2.gz SCVAIANRJOOKFS-ZCFIWIBFSA-N -1 3 167.216 0.390 10 0 ACAEHM N[C@@H](c1cccc(F)c1)[C@@H](O)C(=O)[O-] 106876467 169250058 /nfs/dbraw/zinc/25/00/58/169250058.db2.gz XVPSWGNJNOSORO-JGVFFNPUSA-N -1 3 199.181 0.271 10 0 ACAEHM Nc1c[n-]n(-c2ccccc2)c1=O 147073058 169250199 /nfs/dbraw/zinc/25/01/99/169250199.db2.gz UIHHTFWECCZVRB-MRVPVSSYSA-N -1 3 175.191 0.346 10 0 ACAEHM [NH3+][C@@H]1CCCC[C@@H]1P(=O)([O-])[O-] 64510709 169251598 /nfs/dbraw/zinc/25/15/98/169251598.db2.gz XWPKSPXPZWHDEH-RITPCOANSA-N -1 3 179.156 0.434 10 0 ACAEHM [NH3+][C@@H]1CCCC[C@H]1P(=O)([O-])[O-] 64510710 169252508 /nfs/dbraw/zinc/25/25/08/169252508.db2.gz XWPKSPXPZWHDEH-PHDIDXHHSA-N -1 3 179.156 0.434 10 0 ACAEHM N[C@@H]1CCCc2onc(C(=O)[O-])c21 82395480 169253293 /nfs/dbraw/zinc/25/32/93/169253293.db2.gz XXHMVDZXBSPXHA-SCSAIBSYSA-N -1 3 182.179 0.709 10 0 ACAEHM N[C@@H]1CCc2onc(C(=O)[O-])c21 82402223 169257483 /nfs/dbraw/zinc/25/74/83/169257483.db2.gz ASZUGAWFQAOHPW-GSVOUGTGSA-N -1 3 168.152 0.319 10 0 ACAEHM N[C@@H]1C[C@@H](C(=O)[O-])Oc2ccccc21 40546776 169258850 /nfs/dbraw/zinc/25/88/50/169258850.db2.gz CWWCPCCBVNVNEE-APPZFPTMSA-N -1 3 193.202 0.922 10 0 ACAEHM N[C@@H]1C[C@H](C(=O)[O-])Oc2ccccc21 40546772 169258886 /nfs/dbraw/zinc/25/88/86/169258886.db2.gz CWWCPCCBVNVNEE-VXNVDRBHSA-N -1 3 193.202 0.922 10 0 ACAEHM N[C@@]1(C(=O)[O-])Cc2ccccc21 39058337 169260834 /nfs/dbraw/zinc/26/08/34/169260834.db2.gz ZDXQLXYMAMXDHE-VIFPVBQESA-N -1 3 163.176 0.481 10 0 ACAEHM N[C@@]1(C(=O)[O-])CCC[C@@H]1F 64491821 169261523 /nfs/dbraw/zinc/26/15/23/169261523.db2.gz FGMOLHMIOXUKET-NJGYIYPDSA-N -1 3 147.149 0.291 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](O)C1CCCCC1 39074836 169261759 /nfs/dbraw/zinc/26/17/59/169261759.db2.gz MPPSCQJRTVSDRL-YUMQZZPRSA-N -1 3 187.239 0.340 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](O)c1ccccc1F 76637724 169261789 /nfs/dbraw/zinc/26/17/89/169261789.db2.gz MFHPTGBCQVABHI-JGVFFNPUSA-N -1 3 199.181 0.271 10 0 ACAEHM N[C@H](C(=O)[O-])c1cc[nH]c1 82522322 169261933 /nfs/dbraw/zinc/26/19/33/169261933.db2.gz IMYWDADMTBVYCJ-YFKPBYRVSA-N -1 3 140.142 0.099 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2nccn2c1 82889029 169261988 /nfs/dbraw/zinc/26/19/88/169261988.db2.gz DEZQFDIHLPRKEW-QMMMGPOBSA-N -1 3 191.190 0.419 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(C=O)c(O)c1 327 169262025 /nfs/dbraw/zinc/26/20/25/169262025.db2.gz MWSKDGPKFCWPOF-QMMMGPOBSA-N -1 3 195.174 0.289 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2c[nH]nc2c1 82889040 169262055 /nfs/dbraw/zinc/26/20/55/169262055.db2.gz BUEFJLGWDRKEMY-QMMMGPOBSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(O)cc1F 72191071 169262181 /nfs/dbraw/zinc/26/21/81/169262181.db2.gz PCSXVWKMSLYKME-ZETCQYMHSA-N -1 3 185.154 0.616 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](O)c1ccccc1F 76637722 169262190 /nfs/dbraw/zinc/26/21/90/169262190.db2.gz MFHPTGBCQVABHI-YUMQZZPRSA-N -1 3 199.181 0.271 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc(F)cc1CO 72191148 169262213 /nfs/dbraw/zinc/26/22/13/169262213.db2.gz AXNXMGDHXDVVLL-QMMMGPOBSA-N -1 3 199.181 0.402 10 0 ACAEHM N[C@H](C(=O)[O-])c1cc(O)cc(F)c1 72191072 169262232 /nfs/dbraw/zinc/26/22/32/169262232.db2.gz YVWBPSCVSVYMJO-ZETCQYMHSA-N -1 3 185.154 0.616 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2c(c1)OCC2 82891946 169262378 /nfs/dbraw/zinc/26/23/78/169262378.db2.gz USRDCFVEFMVWQI-VIFPVBQESA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2[nH]cnc2c1 82889075 169262545 /nfs/dbraw/zinc/26/25/45/169262545.db2.gz VZFBHCFPPIXYSL-QMMMGPOBSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2nc[nH]c2c1 82889075 169262547 /nfs/dbraw/zinc/26/25/47/169262547.db2.gz VZFBHCFPPIXYSL-QMMMGPOBSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@H](C(=O)[O-])c1cccc(CO)c1 72191044 169262550 /nfs/dbraw/zinc/26/25/50/169262550.db2.gz USNGPAYEAHWXJF-QMMMGPOBSA-N -1 3 181.191 0.263 10 0 ACAEHM N[C@H](C(=O)[O-])c1cccc2c1CCO2 82388437 169262695 /nfs/dbraw/zinc/26/26/95/169262695.db2.gz CQTCIZCVGIFCTM-VIFPVBQESA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2ocnc2c1 82890582 169262836 /nfs/dbraw/zinc/26/28/36/169262836.db2.gz KZZAPPUIMBKBPP-QMMMGPOBSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2n[nH]cc2c1 82889042 169262902 /nfs/dbraw/zinc/26/29/02/169262902.db2.gz XYLUDDUBTHAFEJ-QMMMGPOBSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@H](C(=O)[O-])C1=CCCCC1 3594266 169262912 /nfs/dbraw/zinc/26/29/12/169262912.db2.gz AVTKZPFBQWAWKT-ZETCQYMHSA-N -1 3 155.197 0.899 10 0 ACAEHM N[C@H](C(=O)[O-])c1cc(CO)ccc1F 72191149 169262927 /nfs/dbraw/zinc/26/29/27/169262927.db2.gz LLDDNNJZHUOGAG-QMMMGPOBSA-N -1 3 199.181 0.402 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2ncoc2c1 82890584 169262986 /nfs/dbraw/zinc/26/29/86/169262986.db2.gz BLMVGKRNFUMVKF-QMMMGPOBSA-N -1 3 192.174 0.912 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccc2c(c1)CCN2 76135424 169262990 /nfs/dbraw/zinc/26/29/90/169262990.db2.gz KDCMYUXIZGWQQF-VIFPVBQESA-N -1 3 192.218 0.739 10 0 ACAEHM N[C@H](C(=O)[O-])[C@H](O)C1CCCCC1 36438313 169263024 /nfs/dbraw/zinc/26/30/24/169263024.db2.gz MPPSCQJRTVSDRL-JGVFFNPUSA-N -1 3 187.239 0.340 10 0 ACAEHM N[C@H](C(=O)[O-])c1cccc2c[nH]nc12 82889038 169263355 /nfs/dbraw/zinc/26/33/55/169263355.db2.gz GDMAIYSKUUNZLD-ZETCQYMHSA-N -1 3 191.190 0.647 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccccc1CO 72191043 169263634 /nfs/dbraw/zinc/26/36/34/169263634.db2.gz UFLVTNSTOWITHS-QMMMGPOBSA-N -1 3 181.191 0.263 10 0 ACAEHM N[C@H](C(=O)[O-])c1cccc2c1NCC2 72191088 169263788 /nfs/dbraw/zinc/26/37/88/169263788.db2.gz ZVUFNOCAMJJAGH-QMMMGPOBSA-N -1 3 192.218 0.739 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccnc(Cl)c1 83276779 169263831 /nfs/dbraw/zinc/26/38/31/169263831.db2.gz RJUHNFPPXCPMSZ-LURJTMIESA-N -1 3 186.598 0.819 10 0 ACAEHM N[C@H](C(=O)[O-])c1ccn2ccnc2c1 82889031 169263837 /nfs/dbraw/zinc/26/38/37/169263837.db2.gz YSENRHSNRSASMH-QMMMGPOBSA-N -1 3 191.190 0.419 10 0 ACAEHM N[C@H](CC(=O)c1cccnc1)C(=O)[O-] 6093429 169263931 /nfs/dbraw/zinc/26/39/31/169263931.db2.gz BOOQPWXVCDYIJP-SSDOTTSWSA-N -1 3 194.190 0.066 10 0 ACAEHM N[C@H](CC(=O)[O-])c1cocn1 82844958 169264184 /nfs/dbraw/zinc/26/41/84/169264184.db2.gz BTKYIINIKFHKJM-SCSAIBSYSA-N -1 3 156.141 0.149 10 0 ACAEHM N[C@H](CC(=O)c1ccccn1)C(=O)[O-] 28372259 169264300 /nfs/dbraw/zinc/26/43/00/169264300.db2.gz ALTOBYMPJUUAHE-ZCFIWIBFSA-N -1 3 194.190 0.066 10 0 ACAEHM N[C@H](C(=O)[O-])c1cccc2c1OCC2 82891944 169264311 /nfs/dbraw/zinc/26/43/11/169264311.db2.gz XUHBIZKLVDTICO-QMMMGPOBSA-N -1 3 193.202 0.706 10 0 ACAEHM N[C@H](CO)c1cc(F)ccc1C(=O)[O-] 72197854 169266103 /nfs/dbraw/zinc/26/61/03/169266103.db2.gz IZTCZBFQKFPCAB-MRVPVSSYSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1ccccc1C(=O)[O-] 72197438 169266131 /nfs/dbraw/zinc/26/61/31/169266131.db2.gz CEZZQYLUAPUNQJ-MRVPVSSYSA-N -1 3 181.191 0.377 10 0 ACAEHM N[C@H](CO)c1cccc(C(=O)[O-])c1F 72197862 169266328 /nfs/dbraw/zinc/26/63/28/169266328.db2.gz AXBRPEVEAGCLKD-SSDOTTSWSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1ccc(C(=O)[O-])cc1F 72197856 169266384 /nfs/dbraw/zinc/26/63/84/169266384.db2.gz IPRDQSFUHAIPAY-MRVPVSSYSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1ccc(F)cc1C(=O)[O-] 72197858 169266410 /nfs/dbraw/zinc/26/64/10/169266410.db2.gz DCYSZTQOQRJYBC-MRVPVSSYSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1cc(F)c([O-])c(F)c1 72197636 169266477 /nfs/dbraw/zinc/26/64/77/169266477.db2.gz HGQRPQLWEROWKX-SSDOTTSWSA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@H](CO)c1ccc(C(=O)[O-])c(F)c1 72197848 169266732 /nfs/dbraw/zinc/26/67/32/169266732.db2.gz YHZYAJSWPBHBOL-MRVPVSSYSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1cc(C(=O)[O-])ccc1F 72197860 169266735 /nfs/dbraw/zinc/26/67/35/169266735.db2.gz AYCASZHWFJYOQP-MRVPVSSYSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1cccc(F)c1C(=O)[O-] 72197850 169266748 /nfs/dbraw/zinc/26/67/48/169266748.db2.gz ADOPMSODVUNIFD-SSDOTTSWSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1ccc(O)c(C(=O)[O-])c1 72197793 169266868 /nfs/dbraw/zinc/26/68/68/169266868.db2.gz YIRDXJQGGGMIPK-SSDOTTSWSA-N -1 3 197.190 0.083 10 0 ACAEHM N[C@H](CO)c1cc([O-])c(F)c(F)c1 72197647 169266982 /nfs/dbraw/zinc/26/69/82/169266982.db2.gz LAXYOOVQHURWEA-ZCFIWIBFSA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@H](CO)c1cc(F)c([O-])cc1F 72197634 169267121 /nfs/dbraw/zinc/26/71/21/169267121.db2.gz YFDBZBWOEMMCOM-SSDOTTSWSA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@H](CO)c1ccc(C(=O)[O-])cc1 72197432 169267127 /nfs/dbraw/zinc/26/71/27/169267127.db2.gz YAJRZOXNTFDYLP-MRVPVSSYSA-N -1 3 181.191 0.377 10 0 ACAEHM N[C@H](CO)c1ccc([O-])c(F)c1F 72197638 169267145 /nfs/dbraw/zinc/26/71/45/169267145.db2.gz RABVICHOJSPIKO-RXMQYKEDSA-N -1 3 189.161 0.663 10 0 ACAEHM N[C@H](CO)c1cc(F)cc(C(=O)[O-])c1 72197864 169267180 /nfs/dbraw/zinc/26/71/80/169267180.db2.gz DQQQPYBHPMDHSK-MRVPVSSYSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](CO)c1ccc(F)c(C(=O)[O-])c1 72197852 169267253 /nfs/dbraw/zinc/26/72/53/169267253.db2.gz NISNVQQXJHPVMY-MRVPVSSYSA-N -1 3 199.181 0.516 10 0 ACAEHM N[C@H](COc1ccccc1F)C(=O)[O-] 45514593 169267661 /nfs/dbraw/zinc/26/76/61/169267661.db2.gz LYKVTPRGFHONSJ-SSDOTTSWSA-N -1 3 199.181 0.616 10 0 ACAEHM N[C@H](COC1CCCCC1)C(=O)[O-] 45505137 169267746 /nfs/dbraw/zinc/26/77/46/169267746.db2.gz VCCHBJSBZQMJEF-MRVPVSSYSA-N -1 3 187.239 0.748 10 0 ACAEHM [NH3+][C@H](Cc1cccc(F)c1[O-])C(=O)[O-] 34480691 169267990 /nfs/dbraw/zinc/26/79/90/169267990.db2.gz SXLIICLRRKYPSD-SSDOTTSWSA-N -1 3 199.181 0.486 10 0 ACAEHM N[C@H](COc1ccc(F)cc1)C(=O)[O-] 45517344 169268109 /nfs/dbraw/zinc/26/81/09/169268109.db2.gz WJHNRDRCQDYEEE-MRVPVSSYSA-N -1 3 199.181 0.616 10 0 ACAEHM N[C@H](COCC(=O)[O-])c1ccccc1 41044485 169268318 /nfs/dbraw/zinc/26/83/18/169268318.db2.gz FTOABBBWNNKLOU-SECBINFHSA-N -1 3 195.218 0.788 10 0 ACAEHM N[C@H](COC1CCCC1)C(=O)[O-] 45505389 169268525 /nfs/dbraw/zinc/26/85/25/169268525.db2.gz ITRKPZJUWDOJSK-SSDOTTSWSA-N -1 3 173.212 0.358 10 0 ACAEHM [NH3+][C@H](Cc1ccc(F)cc1[O-])C(=O)[O-] 82911699 169268544 /nfs/dbraw/zinc/26/85/44/169268544.db2.gz YGVCTROPJHABRS-SSDOTTSWSA-N -1 3 199.181 0.486 10 0 ACAEHM N[C@H](Cc1c(O)cccc1O)C(=O)[O-] 91363920 169268910 /nfs/dbraw/zinc/26/89/10/169268910.db2.gz VINSOIBTFPREPA-ZCFIWIBFSA-N -1 3 197.190 0.052 10 0 ACAEHM N[C@H](c1n[nH]c(=O)[n-]1)C1CCCCC1 42040273 169269108 /nfs/dbraw/zinc/26/91/08/169269108.db2.gz OULZQETYAWAKEP-ZETCQYMHSA-N -1 3 196.254 0.678 10 0 ACAEHM N[C@H](c1ccccc1F)[C@H](O)C(=O)[O-] 106876454 169269844 /nfs/dbraw/zinc/26/98/44/169269844.db2.gz UVPUCKXUPWNMOE-SFYZADRCSA-N -1 3 199.181 0.271 10 0 ACAEHM N[C@H](c1nnn[n-]1)C1CCCC1 50273037 169270099 /nfs/dbraw/zinc/27/00/99/169270099.db2.gz SCVAIANRJOOKFS-LURJTMIESA-N -1 3 167.216 0.390 10 0 ACAEHM N[C@H](c1cccc(F)c1)[C@H](O)C(=O)[O-] 106876466 169270137 /nfs/dbraw/zinc/27/01/37/169270137.db2.gz XVPSWGNJNOSORO-SFYZADRCSA-N -1 3 199.181 0.271 10 0 ACAEHM Nc1c[n-]n(-c2ccccc2)c1=O 147073249 169271562 /nfs/dbraw/zinc/27/15/62/169271562.db2.gz UIHHTFWECCZVRB-QMMMGPOBSA-N -1 3 175.191 0.346 10 0 ACAEHM [NH3+][C@H]1CCCC[C@H]1P(=O)([O-])[O-] 64510714 169271945 /nfs/dbraw/zinc/27/19/45/169271945.db2.gz XWPKSPXPZWHDEH-NTSWFWBYSA-N -1 3 179.156 0.434 10 0 ACAEHM [NH3+][C@H]1CCCC[C@@H]1P(=O)([O-])[O-] 64510712 169272021 /nfs/dbraw/zinc/27/20/21/169272021.db2.gz XWPKSPXPZWHDEH-WDSKDSINSA-N -1 3 179.156 0.434 10 0 ACAEHM [NH3+][C@H]1CCC[C@H]1P(=O)([O-])[O-] 27436309 169273528 /nfs/dbraw/zinc/27/35/28/169273528.db2.gz BCFVOBWRVZPEMR-CRCLSJGQSA-N -1 3 165.129 0.044 10 0 ACAEHM N[C@H]1CCCc2onc(C(=O)[O-])c21 82395481 169274121 /nfs/dbraw/zinc/27/41/21/169274121.db2.gz XXHMVDZXBSPXHA-BYPYZUCNSA-N -1 3 182.179 0.709 10 0 ACAEHM N[C@H]1CCc2onc(C(=O)[O-])c21 82402222 169276594 /nfs/dbraw/zinc/27/65/94/169276594.db2.gz ASZUGAWFQAOHPW-VKHMYHEASA-N -1 3 168.152 0.319 10 0 ACAEHM N[C@H]1C[C@@H](C(=O)[O-])C=C1F 35075372 169276629 /nfs/dbraw/zinc/27/66/29/169276629.db2.gz HYFGNSPBWCIGEO-UCORVYFPSA-N -1 3 145.133 0.272 10 0 ACAEHM N[C@H]1C[C@H](C(=O)[O-])Oc2ccccc21 40546774 169277966 /nfs/dbraw/zinc/27/79/66/169277966.db2.gz CWWCPCCBVNVNEE-IONNQARKSA-N -1 3 193.202 0.922 10 0 ACAEHM N[C@H]1C[C@@H](C(=O)[O-])Oc2ccccc21 40546778 169278139 /nfs/dbraw/zinc/27/81/39/169278139.db2.gz CWWCPCCBVNVNEE-CBAPKCEASA-N -1 3 193.202 0.922 10 0 ACAEHM N[C@]1(C(=O)[O-])Cc2ccccc21 39058336 169281624 /nfs/dbraw/zinc/28/16/24/169281624.db2.gz ZDXQLXYMAMXDHE-SECBINFHSA-N -1 3 163.176 0.481 10 0 ACAEHM Nc1c(F)cccc1[C@H](N)C(=O)[O-] 72191064 169282550 /nfs/dbraw/zinc/28/25/50/169282550.db2.gz JVPLEOHACQVSOQ-ZETCQYMHSA-N -1 3 184.170 0.492 10 0 ACAEHM Nc1c(OC2CC2)cncc1C(=O)[O-] 95735260 169282630 /nfs/dbraw/zinc/28/26/30/169282630.db2.gz DYHZJILUEOUOPK-UHFFFAOYSA-N -1 3 194.190 0.903 10 0 ACAEHM Nc1c(C(F)(F)F)nc[n-]c1=O 11919801 169282659 /nfs/dbraw/zinc/28/26/59/169282659.db2.gz LEZMFDHLSQRUGA-UHFFFAOYSA-N -1 3 179.101 0.783 10 0 ACAEHM Nc1c(F)c[n-]c(=O)c1Cl 222969807 169282896 /nfs/dbraw/zinc/28/28/96/169282896.db2.gz FEOCNYYSQOOGFI-UHFFFAOYSA-N -1 3 162.551 0.750 10 0 ACAEHM Nc1c(NC2CCCC2)nc[n-]c1=O 40796475 169283212 /nfs/dbraw/zinc/28/32/12/169283212.db2.gz MCFQEIUPOGCCAF-UHFFFAOYSA-N -1 3 194.238 0.707 10 0 ACAEHM Nc1c([O-])c2ccccc2[nH]c1=O 12395050 169283338 /nfs/dbraw/zinc/28/33/38/169283338.db2.gz RCIFCIDCUXFWPA-UHFFFAOYSA-N -1 3 176.175 0.816 10 0 ACAEHM Nc1cc(=O)[n-]c(NC2CCCC2)n1 49474013 169283836 /nfs/dbraw/zinc/28/38/36/169283836.db2.gz KVGKVPDJWHLPIU-UHFFFAOYSA-N -1 3 194.238 0.707 10 0 ACAEHM Nc1cc(=O)[n-]c(C[C@H]2CCCO2)n1 20594170 169284096 /nfs/dbraw/zinc/28/40/96/169284096.db2.gz RQZHXPPYEKMINA-ZCFIWIBFSA-N -1 3 195.222 0.074 10 0 ACAEHM Nc1cc(=O)[n-]c(C[C@@H]2CCCO2)n1 20594169 169284561 /nfs/dbraw/zinc/28/45/61/169284561.db2.gz RQZHXPPYEKMINA-LURJTMIESA-N -1 3 195.222 0.074 10 0 ACAEHM Nc1cc(=O)n([O-])c2ncccc12 84326946 169285204 /nfs/dbraw/zinc/28/52/04/169285204.db2.gz CVVRQUVFUNHVNE-UHFFFAOYSA-N -1 3 177.163 0.216 10 0 ACAEHM Nc1cc(F)c([O-])c(F)c1N 39125664 169285933 /nfs/dbraw/zinc/28/59/33/169285933.db2.gz JPJZXXJKSMCODH-UHFFFAOYSA-N -1 3 160.123 0.835 10 0 ACAEHM Nc1cc([S-])cnc1N 62715451 169286912 /nfs/dbraw/zinc/28/69/12/169286912.db2.gz TVCVPIJSWKNLDI-UHFFFAOYSA-N -1 3 141.199 0.535 10 0 ACAEHM Nc1cc([C@H](N)C(=O)[O-])ccc1F 72191063 169287018 /nfs/dbraw/zinc/28/70/18/169287018.db2.gz IVIZGLNLZZBKBL-ZETCQYMHSA-N -1 3 184.170 0.492 10 0 ACAEHM Nc1cc([O-])c2nc[nH]c2c1 95932655 169287179 /nfs/dbraw/zinc/28/71/79/169287179.db2.gz FQHVHGPRGZYIFI-UHFFFAOYSA-N -1 3 149.153 0.851 10 0 ACAEHM Nc1cc(F)ccc1[C@H](N)C(=O)[O-] 72191060 169287294 /nfs/dbraw/zinc/28/72/94/169287294.db2.gz OBZDZEUBTXFOIL-ZETCQYMHSA-N -1 3 184.170 0.492 10 0 ACAEHM Nc1cc([O-])c2ncc(=O)[nH]c2c1 45823617 169287818 /nfs/dbraw/zinc/28/78/18/169287818.db2.gz FTEVFUYBMHZDEC-UHFFFAOYSA-N -1 3 177.163 0.211 10 0 ACAEHM Nc1cc(OC2CC2)c(C(=O)[O-])cn1 95737385 169287833 /nfs/dbraw/zinc/28/78/33/169287833.db2.gz AIYCMSZNPMPWHN-UHFFFAOYSA-N -1 3 194.190 0.903 10 0 ACAEHM Nc1cc([C@H](N)C(=O)[O-])ccc1O 72191048 169287977 /nfs/dbraw/zinc/28/79/77/169287977.db2.gz PBCKKZZFWODUCP-ZETCQYMHSA-N -1 3 182.179 0.059 10 0 ACAEHM Nc1cc2c(=O)[nH]cnc2cc1[O-] 35383443 169288378 /nfs/dbraw/zinc/28/83/78/169288378.db2.gz AEKHMWHEDFXEPV-UHFFFAOYSA-N -1 3 177.163 0.211 10 0 ACAEHM Nc1cc2c(cc1F)C(=O)[N-]C2=O 145605382 169289008 /nfs/dbraw/zinc/28/90/08/169289008.db2.gz CQGAJPKHNCZSQP-UHFFFAOYSA-N -1 3 180.138 0.292 10 0 ACAEHM Nc1ccc(-c2nc(N)n[nH]2)c([O-])c1 41050733 169289663 /nfs/dbraw/zinc/28/96/63/169289663.db2.gz HYRAAZPCQDXETM-UHFFFAOYSA-N -1 3 191.194 0.342 10 0 ACAEHM Nc1ccc(-c2nc[nH]n2)c([O-])c1 42041042 169290261 /nfs/dbraw/zinc/29/02/61/169290261.db2.gz WMQMYHJFPLMNID-UHFFFAOYSA-N -1 3 176.179 0.760 10 0 ACAEHM Nc1ccc(C=O)c([O-])c1 81914791 169291816 /nfs/dbraw/zinc/29/18/16/169291816.db2.gz PHQPPUMEXCUXDN-UHFFFAOYSA-N -1 3 137.138 0.787 10 0 in-vitro ACAEHM Nc1ccc([O-])c2nc[nH]c12 34599025 169292399 /nfs/dbraw/zinc/29/23/99/169292399.db2.gz TVVVGHPCIPDDKO-UHFFFAOYSA-N -1 3 149.153 0.851 10 0 ACAEHM Nc1ccc([O-])c2ncc[n+]([O-])c12 167239087 169293155 /nfs/dbraw/zinc/29/31/55/169293155.db2.gz HAEVFVRIVIGSMO-UHFFFAOYSA-N -1 3 177.163 0.156 10 0 ACAEHM Nc1ccc(O)c2c1cnn2[O-] 89196354 169293206 /nfs/dbraw/zinc/29/32/06/169293206.db2.gz RWDPZJVJVBTSIS-UHFFFAOYSA-N -1 3 165.152 0.561 10 0 ACAEHM Nc1ccc([O-])c2c1cnn2O 89196354 169293207 /nfs/dbraw/zinc/29/32/07/169293207.db2.gz RWDPZJVJVBTSIS-UHFFFAOYSA-N -1 3 165.152 0.561 10 0 ACAEHM Nc1ccc([C@@H](N)C(=O)[O-])cc1F 76135423 169293617 /nfs/dbraw/zinc/29/36/17/169293617.db2.gz JQJCUORWWYZBCC-SSDOTTSWSA-N -1 3 184.170 0.492 10 0 ACAEHM Nc1ccc([C@H](N)C(=O)[O-])c(F)c1 72191058 169293662 /nfs/dbraw/zinc/29/36/62/169293662.db2.gz ZCGPCZFXACYUFE-ZETCQYMHSA-N -1 3 184.170 0.492 10 0 ACAEHM Nc1ccc([C@H](N)C(=O)[O-])cc1F 72191065 169294176 /nfs/dbraw/zinc/29/41/76/169294176.db2.gz JQJCUORWWYZBCC-ZETCQYMHSA-N -1 3 184.170 0.492 10 0 ACAEHM Nc1ccc2c([O-])cc(=O)[nH]c2c1 76973889 169294352 /nfs/dbraw/zinc/29/43/52/169294352.db2.gz WHZACGSWCHNWQB-UHFFFAOYSA-N -1 3 176.175 0.794 10 0 ACAEHM Nc1ccc2c(c1)CC(=O)[N-]C2=O 21994324 169294501 /nfs/dbraw/zinc/29/45/01/169294501.db2.gz VTMMCRDPMMIBGP-UHFFFAOYSA-N -1 3 176.175 0.081 10 0 ACAEHM Nc1ccc2[nH]cnc2c1[O-] 45820924 169295348 /nfs/dbraw/zinc/29/53/48/169295348.db2.gz OJWJCGZCAGMRIE-UHFFFAOYSA-N -1 3 149.153 0.851 10 0 ACAEHM Nc1ccc2nc(C(=O)[O-])c(N)n2c1 74536889 169295425 /nfs/dbraw/zinc/29/54/25/169295425.db2.gz CXVZQEQALBLAPZ-UHFFFAOYSA-N -1 3 192.178 0.197 10 0 ACAEHM Nc1cccc2c1CN(CC(=O)[O-])C2 58010700 169297520 /nfs/dbraw/zinc/29/75/20/169297520.db2.gz RCLPRJUCRMNFBM-UHFFFAOYSA-N -1 3 192.218 0.669 10 0 ACAEHM Nc1cccc2cnn([O-])c12 89200786 169298104 /nfs/dbraw/zinc/29/81/04/169298104.db2.gz OYAXNHTVPXOAOO-UHFFFAOYSA-N -1 3 149.153 0.856 10 0 ACAEHM Nc1ccccc1[C@@H](N)C(=O)[O-] 76135417 169298940 /nfs/dbraw/zinc/29/89/40/169298940.db2.gz FARZZQYPADOYCB-SSDOTTSWSA-N -1 3 166.180 0.353 10 0 ACAEHM Nc1ccccc1[C@H](N)C(=O)[O-] 72191022 169299052 /nfs/dbraw/zinc/29/90/52/169299052.db2.gz FARZZQYPADOYCB-ZETCQYMHSA-N -1 3 166.180 0.353 10 0 ACAEHM Nc1ccnc(C=O)c1[O-] 95774055 169300151 /nfs/dbraw/zinc/30/01/51/169300151.db2.gz UVJGIBNHBWJYPV-UHFFFAOYSA-N -1 3 138.126 0.182 10 0 ACAEHM Nc1ccncc1/C=C\C(=O)[O-] 12359551 169300575 /nfs/dbraw/zinc/30/05/75/169300575.db2.gz DVXPOYXSNKWPOE-UPHRSURJSA-N -1 3 164.164 0.762 10 0 ACAEHM Nc1ccncc1[C@@H](N)CC(=O)[O-] 44219702 169300744 /nfs/dbraw/zinc/30/07/44/169300744.db2.gz OBRFXNYBHPOCDK-ZETCQYMHSA-N -1 3 181.195 0.138 10 0 ACAEHM Nc1ccncc1[C@H](N)CC(=O)[O-] 44219698 169300753 /nfs/dbraw/zinc/30/07/53/169300753.db2.gz OBRFXNYBHPOCDK-SSDOTTSWSA-N -1 3 181.195 0.138 10 0 ACAEHM Nc1cnc2c([O-])cccc2n1 39134429 169301342 /nfs/dbraw/zinc/30/13/42/169301342.db2.gz LEGPMKWKTBFNGR-UHFFFAOYSA-N -1 3 161.164 0.918 10 0 ACAEHM Nc1cnc2cccc([O-])c2n1 39134430 169301822 /nfs/dbraw/zinc/30/18/22/169301822.db2.gz IAJRZNDPHHPJDB-UHFFFAOYSA-N -1 3 161.164 0.918 10 0 ACAEHM Nc1cnc2oc(=O)[n-]c2c1 74330580 169302406 /nfs/dbraw/zinc/30/24/06/169302406.db2.gz VTEGRDMHNKZBSP-UHFFFAOYSA-N -1 3 151.125 0.511 10 0 ACAEHM Nc1cnn2cc([O-])ccc12 39048394 169303373 /nfs/dbraw/zinc/30/33/73/169303373.db2.gz ZURPLDDPRLBDCJ-UHFFFAOYSA-N -1 3 149.153 0.622 10 0 ACAEHM Nc1cnn2ccc([O-])cc12 39048397 169303760 /nfs/dbraw/zinc/30/37/60/169303760.db2.gz VYQMOYHOSWBNTF-UHFFFAOYSA-N -1 3 149.153 0.622 10 0 ACAEHM Nc1n[nH]c2[n-]c(=S)[nH]c(=O)c12 89222735 169303904 /nfs/dbraw/zinc/30/39/04/169303904.db2.gz SDJOIBBDQRILFS-UHFFFAOYSA-N -1 3 183.196 0.303 10 0 ACAEHM Nc1nc(-c2ccccn2)cc(=O)[n-]1 72417269 169304356 /nfs/dbraw/zinc/30/43/56/169304356.db2.gz UCRSSYRSTYYAAY-UHFFFAOYSA-N -1 3 188.190 0.414 10 0 ACAEHM Nc1nc(=O)[n-]c2sccc12 59131023 169304950 /nfs/dbraw/zinc/30/49/50/169304950.db2.gz WWKWWGIKNDEUJE-UHFFFAOYSA-N -1 3 167.193 0.567 10 0 ACAEHM Nc1nc(-c2n[nH]c(=O)[n-]2)cs1 55189620 169304964 /nfs/dbraw/zinc/30/49/64/169304964.db2.gz JLACEPWFWIKVFF-UHFFFAOYSA-N -1 3 183.196 0.216 10 0 ACAEHM Nc1nc(-c2ccco2)cc(=O)[n-]1 34070449 169305049 /nfs/dbraw/zinc/30/50/49/169305049.db2.gz NYIAZZJLYOPGMY-UHFFFAOYSA-N -1 3 177.163 0.612 10 0 ACAEHM Nc1nc(-c2ccoc2)cc(=O)[n-]1 75567157 169305061 /nfs/dbraw/zinc/30/50/61/169305061.db2.gz KJNCMTXZPLWKAQ-UHFFFAOYSA-N -1 3 177.163 0.612 10 0 ACAEHM Nc1nc2c(c(=O)[n-]1)CSC2 75557691 169306552 /nfs/dbraw/zinc/30/65/52/169306552.db2.gz ABOBLFGTVCALSA-UHFFFAOYSA-N -1 3 169.209 0.099 10 0 ACAEHM Nc1nc(-c2cc[nH]c2)cc(=O)[n-]1 105389816 169306822 /nfs/dbraw/zinc/30/68/22/169306822.db2.gz TYFFWAGZKNHPFD-UHFFFAOYSA-N -1 3 176.179 0.760 10 0 ACAEHM Nc1[n-]c(=O)nc2ncccc12 19770033 169306972 /nfs/dbraw/zinc/30/69/72/169306972.db2.gz XLUNPDXLFJFFIR-UHFFFAOYSA-N -1 3 162.152 0.313 10 0 ACAEHM Nc1nc2c(c(=O)[n-]1)CCCCC2 71002663 169307093 /nfs/dbraw/zinc/30/70/93/169307093.db2.gz PUIVOQOHXMBGKB-UHFFFAOYSA-N -1 3 179.223 0.621 10 0 ACAEHM Nc1nc2c([nH]1)C[C@H](C(=O)[O-])CC2 76126955 169307152 /nfs/dbraw/zinc/30/71/52/169307152.db2.gz KFPFLVLKMDUFFZ-SCSAIBSYSA-N -1 3 181.195 0.181 10 0 ACAEHM Nc1nc2c([nH]1)CC[C@@H](C(=O)[O-])C2 76126955 169307154 /nfs/dbraw/zinc/30/71/54/169307154.db2.gz KFPFLVLKMDUFFZ-SCSAIBSYSA-N -1 3 181.195 0.181 10 0 ACAEHM Nc1nc2c(C(=O)[O-])c(F)ccc2[nH]1 45800795 169307238 /nfs/dbraw/zinc/30/72/38/169307238.db2.gz BHTSEWJZUHNILD-UHFFFAOYSA-N -1 3 195.153 0.982 10 0 ACAEHM Nc1nc2c([nH]1)C[C@@H](C(=O)[O-])CC2 76126953 169307245 /nfs/dbraw/zinc/30/72/45/169307245.db2.gz KFPFLVLKMDUFFZ-BYPYZUCNSA-N -1 3 181.195 0.181 10 0 ACAEHM Nc1nc2c([nH]1)CC[C@H](C(=O)[O-])C2 76126953 169307247 /nfs/dbraw/zinc/30/72/47/169307247.db2.gz KFPFLVLKMDUFFZ-BYPYZUCNSA-N -1 3 181.195 0.181 10 0 ACAEHM Nc1nc2c(c(=O)[n-]1)CSCC2 6419469 169307406 /nfs/dbraw/zinc/30/74/06/169307406.db2.gz KXZXPDWPSWZCNG-UHFFFAOYSA-N -1 3 183.236 0.141 10 0 ACAEHM Nc1ncc([C@H](N)CC(=O)[O-])s1 44218824 169308942 /nfs/dbraw/zinc/30/89/42/169308942.db2.gz JZOHTSVWPXYYOV-GSVOUGTGSA-N -1 3 187.224 0.200 10 0 ACAEHM Nc1nccc(OC2CC2)c1C(=O)[O-] 95741891 169309001 /nfs/dbraw/zinc/30/90/01/169309001.db2.gz VPVKTSXHTFDVCV-UHFFFAOYSA-N -1 3 194.190 0.903 10 0 ACAEHM Nc1ncc([C@@H](N)CC(=O)[O-])s1 44218828 169309082 /nfs/dbraw/zinc/30/90/82/169309082.db2.gz JZOHTSVWPXYYOV-VKHMYHEASA-N -1 3 187.224 0.200 10 0 ACAEHM Nc1nccc(C=O)c1[O-] 95773893 169309112 /nfs/dbraw/zinc/30/91/12/169309112.db2.gz ZGTHWZLDFWUGCT-UHFFFAOYSA-N -1 3 138.126 0.182 10 0 ACAEHM Nc1nc[nH]c2cc(=O)[n-]c1-2 5932757 169309501 /nfs/dbraw/zinc/30/95/01/169309501.db2.gz NKTNLWRCZLAWHB-UHFFFAOYSA-N -1 3 150.141 0.246 10 0 ACAEHM Nc1ncccc1[C@@H](N)CC(=O)[O-] 44218593 169310243 /nfs/dbraw/zinc/31/02/43/169310243.db2.gz OCQMAHNMZAVABE-LURJTMIESA-N -1 3 181.195 0.138 10 0 ACAEHM Nc1ncccc1[C@H](N)CC(=O)[O-] 44218589 169310352 /nfs/dbraw/zinc/31/03/52/169310352.db2.gz OCQMAHNMZAVABE-ZCFIWIBFSA-N -1 3 181.195 0.138 10 0 ACAEHM [O-]C(=C(F)F)n1cncn1 39054724 169315908 /nfs/dbraw/zinc/31/59/08/169315908.db2.gz ICQZYPHCROMXKN-UHFFFAOYSA-N -1 3 147.084 0.183 10 0 ACAEHM O=C([N-]c1ncc[nH]1)C(F)(F)F 39133296 169325774 /nfs/dbraw/zinc/32/57/74/169325774.db2.gz OGJJVGPBMLJJKC-UHFFFAOYSA-N -1 3 179.101 0.332 10 0 ACAEHM O=C(NCCCO)c1cccc([O-])c1 35102247 169328721 /nfs/dbraw/zinc/32/87/21/169328721.db2.gz NXWVJQYVABUTTM-UHFFFAOYSA-N -1 3 195.218 0.504 10 0 ACAEHM O=C(NCCCO)c1ccc([O-])cc1 35102243 169328857 /nfs/dbraw/zinc/32/88/57/169328857.db2.gz CRIDVEHJBCCLLN-UHFFFAOYSA-N -1 3 195.218 0.504 10 0 ACAEHM O=C(N[O-])Nc1ccc(O)cc1 29049107 169329681 /nfs/dbraw/zinc/32/96/81/169329681.db2.gz CAQSGUJNTRWUMU-UHFFFAOYSA-N -1 3 168.152 0.903 10 0 ACAEHM O=C(NCc1ncccc1[O-])C1CC1 335683716 169329958 /nfs/dbraw/zinc/32/99/58/169329958.db2.gz REIDHHGLKGBURH-UHFFFAOYSA-N -1 3 192.218 0.813 10 0 ACAEHM O=C(N[C@@H]1CC12CC2)c1c[n-]nn1 335112580 169330868 /nfs/dbraw/zinc/33/08/68/169330868.db2.gz ILTLRFXRGKFDEK-ZCFIWIBFSA-N -1 3 178.195 0.087 10 0 ACAEHM O=C(N[C@@H]1CC12CC2)c1cnn[n-]1 335112580 169330869 /nfs/dbraw/zinc/33/08/69/169330869.db2.gz ILTLRFXRGKFDEK-ZCFIWIBFSA-N -1 3 178.195 0.087 10 0 ACAEHM O=C(N[C@@H]1CC12CC2)c1cn[n-]n1 335112580 169330870 /nfs/dbraw/zinc/33/08/70/169330870.db2.gz ILTLRFXRGKFDEK-ZCFIWIBFSA-N -1 3 178.195 0.087 10 0 ACAEHM O=C(N[C@@H]1C[C@H]1C1CC1)c1c[n-]nn1 336466589 169331277 /nfs/dbraw/zinc/33/12/77/169331277.db2.gz VNCVLOAQGJLLLT-NKWVEPMBSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@@H]1C[C@H]1C1CC1)c1cnn[n-]1 336466589 169331278 /nfs/dbraw/zinc/33/12/78/169331278.db2.gz VNCVLOAQGJLLLT-NKWVEPMBSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@@H]1C[C@H]1C1CC1)c1cn[n-]n1 336466589 169331279 /nfs/dbraw/zinc/33/12/79/169331279.db2.gz VNCVLOAQGJLLLT-NKWVEPMBSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[O-])n1cccc1 39077516 169331676 /nfs/dbraw/zinc/33/16/76/169331676.db2.gz JPTOIDMSVNLULY-UHFFFAOYSA-N -1 3 126.115 0.435 10 0 ACAEHM O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)c1c[n-]nn1 307487137 169331982 /nfs/dbraw/zinc/33/19/82/169331982.db2.gz CSJPYDZUVZDNLV-KVSKUHBBSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)c1cnn[n-]1 307487137 169331983 /nfs/dbraw/zinc/33/19/83/169331983.db2.gz CSJPYDZUVZDNLV-KVSKUHBBSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)c1cn[n-]n1 307487137 169331985 /nfs/dbraw/zinc/33/19/85/169331985.db2.gz CSJPYDZUVZDNLV-KVSKUHBBSA-N -1 3 192.222 0.333 10 0 ACAEHM O=C(N[C@H]1CC12CC2)c1c[n-]nn1 335112576 169332657 /nfs/dbraw/zinc/33/26/57/169332657.db2.gz ILTLRFXRGKFDEK-LURJTMIESA-N -1 3 178.195 0.087 10 0 ACAEHM O=C(N[C@H]1CC12CC2)c1cnn[n-]1 335112576 169332659 /nfs/dbraw/zinc/33/26/59/169332659.db2.gz ILTLRFXRGKFDEK-LURJTMIESA-N -1 3 178.195 0.087 10 0 ACAEHM O=C(N[C@H]1CC12CC2)c1cn[n-]n1 335112576 169332661 /nfs/dbraw/zinc/33/26/61/169332661.db2.gz ILTLRFXRGKFDEK-LURJTMIESA-N -1 3 178.195 0.087 10 0 ACAEHM O=C([N-]c1ccno1)N1CCOCC1 122427 169333659 /nfs/dbraw/zinc/33/36/59/169333659.db2.gz VHDZDJXSMNNNBW-UHFFFAOYSA-N -1 3 197.194 0.539 10 0 ACAEHM O=C([O-])/C=C/CN1CCC[C@@H]1CO 51859638 169334136 /nfs/dbraw/zinc/33/41/36/169334136.db2.gz YMPVCWYFZWUVHL-BYDTYLDUSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C([O-])/C=C/CN1CCC[C@H](O)C1 51859700 169334303 /nfs/dbraw/zinc/33/43/03/169334303.db2.gz HPWOSZHRLXGRFY-KHVHVRLGSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C([O-])/C=C/CN1CCC[C@@H](O)C1 51859701 169334353 /nfs/dbraw/zinc/33/43/53/169334353.db2.gz HPWOSZHRLXGRFY-BYDTYLDUSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C([O-])/C=C/CN1CCCC[C@H]1CO 51859635 169334435 /nfs/dbraw/zinc/33/44/35/169334435.db2.gz FLCVHJWFUQEDKM-SGRBOOSSSA-N -1 3 199.250 0.474 10 0 ACAEHM O=C([O-])/C=C/CN1CCC(CO)CC1 51859459 169334440 /nfs/dbraw/zinc/33/44/40/169334440.db2.gz JXAAZZCDLCHKHP-OWOJBTEDSA-N -1 3 199.250 0.332 10 0 ACAEHM O=C([O-])/C=C/CN1CCC[C@@H](CO)C1 51859562 169334448 /nfs/dbraw/zinc/33/44/48/169334448.db2.gz LWKBGHJAQHZPEU-HDMKULJXSA-N -1 3 199.250 0.332 10 0 ACAEHM O=C([O-])/C=C/CN1CCCOCC1 61919504 169334555 /nfs/dbraw/zinc/33/45/55/169334555.db2.gz QEYBXZOUZVUZCX-HNQUOIGGSA-N -1 3 185.223 0.350 10 0 ACAEHM O=C([O-])/C=C/CN1CCC[C@H]1CO 51859639 169334669 /nfs/dbraw/zinc/33/46/69/169334669.db2.gz YMPVCWYFZWUVHL-KHVHVRLGSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C([O-])/C=C/CN1CCC(O)CC1 51859333 169334797 /nfs/dbraw/zinc/33/47/97/169334797.db2.gz VKQPFIYTYTWIKI-OWOJBTEDSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C([O-])/C=C/CN1CCC[C@H](CO)C1 51859560 169334855 /nfs/dbraw/zinc/33/48/55/169334855.db2.gz LWKBGHJAQHZPEU-LXOKAJLYSA-N -1 3 199.250 0.332 10 0 ACAEHM O=C([O-])/C=C/CN1CCCC[C@@H]1CO 51859636 169334894 /nfs/dbraw/zinc/33/48/94/169334894.db2.gz FLCVHJWFUQEDKM-HYYFJVDXSA-N -1 3 199.250 0.474 10 0 ACAEHM O=C([O-])/C=C1/CCN(C2CC2)C1 61985022 169335104 /nfs/dbraw/zinc/33/51/04/169335104.db2.gz XICVBNDNZKPFIS-ALCCZGGFSA-N -1 3 167.208 0.866 10 0 ACAEHM O=C([O-])C1=CN2CCN=C2C=C1 95581868 169335528 /nfs/dbraw/zinc/33/55/28/169335528.db2.gz VSLLFAMBTCCKME-UHFFFAOYSA-N -1 3 164.164 0.239 10 0 ACAEHM O=C([O-])C1=CCNC=C1 5839170 169335687 /nfs/dbraw/zinc/33/56/87/169335687.db2.gz DGLFDUYUBFYJJK-UHFFFAOYSA-N -1 3 125.127 0.114 10 0 ACAEHM O=C([O-])C1=CN2CCC1CC2 95931066 169336071 /nfs/dbraw/zinc/33/60/71/169336071.db2.gz IMTWIFPDQVRIGQ-UHFFFAOYSA-N -1 3 153.181 0.681 10 0 ACAEHM O=C([O-])C1CCC2(CC1)CNCCO2 82383842 169336974 /nfs/dbraw/zinc/33/69/74/169336974.db2.gz IARGJBQXFVTWPW-UHFFFAOYSA-N -1 3 199.250 0.620 10 0 ACAEHM O=C([O-])CCN1CCO[C@H]2CCC[C@H]21 43425960 169337985 /nfs/dbraw/zinc/33/79/85/169337985.db2.gz IOHHOEJQOMXYQY-BDAKNGLRSA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])CCN1CCO[C@@H]2CCC[C@H]21 43425958 169338120 /nfs/dbraw/zinc/33/81/20/169338120.db2.gz IOHHOEJQOMXYQY-RKDXNWHRSA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])CCN1CCO[C@H]2CCC[C@@H]21 43425961 169338406 /nfs/dbraw/zinc/33/84/06/169338406.db2.gz IOHHOEJQOMXYQY-IUCAKERBSA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])CCNCC(=O)c1cc[nH]c1 98123816 169338760 /nfs/dbraw/zinc/33/87/60/169338760.db2.gz DFSBZCZHRGFNAU-UHFFFAOYSA-N -1 3 196.206 0.262 10 0 ACAEHM O=C([O-])CN1CCO[C@@H]2CCCC[C@@H]21 44420509 169339828 /nfs/dbraw/zinc/33/98/28/169339828.db2.gz LYWJSJWZXUFNTL-DTWKUNHWSA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])CN1CCO[C@@H]2CCCC[C@H]21 44420502 169339896 /nfs/dbraw/zinc/33/98/96/169339896.db2.gz LYWJSJWZXUFNTL-RKDXNWHRSA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])CN1CCO[C@H]2CCCC[C@H]21 44420506 169339959 /nfs/dbraw/zinc/33/99/59/169339959.db2.gz LYWJSJWZXUFNTL-BDAKNGLRSA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])CN1CCO[C@H]2CCC[C@@H]21 43425957 169340043 /nfs/dbraw/zinc/34/00/43/169340043.db2.gz CXYKWEBKIFHZFM-YUMQZZPRSA-N -1 3 185.223 0.324 10 0 ACAEHM O=C([O-])CN1CCc2ncccc2C1 26460351 169340354 /nfs/dbraw/zinc/34/03/54/169340354.db2.gz PFAIBHRHFJCOMW-UHFFFAOYSA-N -1 3 192.218 0.524 10 0 ACAEHM O=C([O-])CN1CCO[C@H]2CCC[C@H]21 43425956 169340394 /nfs/dbraw/zinc/34/03/94/169340394.db2.gz CXYKWEBKIFHZFM-SFYZADRCSA-N -1 3 185.223 0.324 10 0 ACAEHM O=C([O-])CN1CCO[C@H]2CCCC[C@@H]21 44420511 169340445 /nfs/dbraw/zinc/34/04/45/169340445.db2.gz LYWJSJWZXUFNTL-IUCAKERBSA-N -1 3 199.250 0.714 10 0 ACAEHM O=C([O-])CN1CCO[C@@H]2CCC[C@H]21 43425954 169340500 /nfs/dbraw/zinc/34/05/00/169340500.db2.gz CXYKWEBKIFHZFM-HTQZYQBOSA-N -1 3 185.223 0.324 10 0 ACAEHM O=C([O-])CCn1ncc2c1CCNC2 82809047 169340758 /nfs/dbraw/zinc/34/07/58/169340758.db2.gz PFCHJQPPAAUONM-UHFFFAOYSA-N -1 3 195.222 0.004 10 0 ACAEHM O=C([O-])C[C@H]1NCCS1 39648744 169343467 /nfs/dbraw/zinc/34/34/67/169343467.db2.gz OQOCQIBPTYHJAK-BYPYZUCNSA-N -1 3 147.199 0.124 10 0 ACAEHM O=C([O-])C[C@H]1NCCCS1 75544995 169343477 /nfs/dbraw/zinc/34/34/77/169343477.db2.gz FBSZIMJMFJFYQG-YFKPBYRVSA-N -1 3 161.226 0.514 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2ncncc21 82388365 169343479 /nfs/dbraw/zinc/34/34/79/169343479.db2.gz ATFVNQNGIVMXNR-MRVPVSSYSA-N -1 3 193.206 0.138 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2ncccc21 8435692 169343488 /nfs/dbraw/zinc/34/34/88/169343488.db2.gz OKFDWOSDKGJLBD-SECBINFHSA-N -1 3 192.218 0.743 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2nc[nH]c21 82396087 169343492 /nfs/dbraw/zinc/34/34/92/169343492.db2.gz BZMDXJUESXQPQN-ZCFIWIBFSA-N -1 3 181.195 0.071 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2occc21 82396136 169343499 /nfs/dbraw/zinc/34/34/99/169343499.db2.gz YDRWUMJKJMLERF-SSDOTTSWSA-N -1 3 181.191 0.941 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2cncnc21 82388364 169343501 /nfs/dbraw/zinc/34/35/01/169343501.db2.gz JHBNTGOIWFKSER-SSDOTTSWSA-N -1 3 193.206 0.138 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2ccncc21 82388942 169343507 /nfs/dbraw/zinc/34/35/07/169343507.db2.gz XVIPOCSREQLUJW-SECBINFHSA-N -1 3 192.218 0.743 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2cnccc21 82388945 169343509 /nfs/dbraw/zinc/34/35/09/169343509.db2.gz ZHHAGPRDHKPPLO-SECBINFHSA-N -1 3 192.218 0.743 10 0 ACAEHM O=C([O-])C[C@H]1NCCc2nnccc21 82388350 169343517 /nfs/dbraw/zinc/34/35/17/169343517.db2.gz AYVDPSAYYRLGJT-MRVPVSSYSA-N -1 3 193.206 0.138 10 0 ACAEHM O=C([O-])Cc1nc2c(s1)CNCC2 57904896 169343923 /nfs/dbraw/zinc/34/39/23/169343923.db2.gz JCKHSHSDUBXTOC-UHFFFAOYSA-N -1 3 198.247 0.416 10 0 ACAEHM O=C([O-])Cc1ccc2c(c1)CNC2 8569653 169344393 /nfs/dbraw/zinc/34/43/93/169344393.db2.gz XNPFWLAYJMFETK-UHFFFAOYSA-N -1 3 177.203 0.917 10 0 ACAEHM O=C([O-])[C@@H]1CCC[C@H]1N1CCOCC1 62750031 169347033 /nfs/dbraw/zinc/34/70/33/169347033.db2.gz NQLZIMNDUXTXHB-RKDXNWHRSA-N -1 3 199.250 0.572 10 0 ACAEHM O=C([O-])[C@@H]1CCC[C@@H]1N1CCOCC1 62750033 169347132 /nfs/dbraw/zinc/34/71/32/169347132.db2.gz NQLZIMNDUXTXHB-BDAKNGLRSA-N -1 3 199.250 0.572 10 0 ACAEHM O=C([O-])[C@@H]1CCCN1C1=NCCC1 39116503 169347189 /nfs/dbraw/zinc/34/71/89/169347189.db2.gz STSCOBKDNGEFAZ-ZETCQYMHSA-N -1 3 182.223 0.728 10 0 ACAEHM O=C([O-])[C@@H]1CCC[C@@H]2COCCN12 82392806 169347215 /nfs/dbraw/zinc/34/72/15/169347215.db2.gz ZLAMOLLNRSUYHF-SFYZADRCSA-N -1 3 185.223 0.324 10 0 ACAEHM O=C([O-])[C@@H]1CCC[C@H]2COCCN21 82392807 169347275 /nfs/dbraw/zinc/34/72/75/169347275.db2.gz ZLAMOLLNRSUYHF-YUMQZZPRSA-N -1 3 185.223 0.324 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@]2(CCCCC2=O)N1 82385219 169347555 /nfs/dbraw/zinc/34/75/55/169347555.db2.gz JVDRVQVATRRNLI-OIBJUYFYSA-N -1 3 197.234 0.705 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@H](F)CN1 39065945 169347578 /nfs/dbraw/zinc/34/75/78/169347578.db2.gz RHTGVGPUHYZXLP-WHFBIAKZSA-N -1 3 147.149 0.161 10 0 ACAEHM O=C([O-])[C@@H]1CCS[C@@H](C2CC2)N1 37737412 169347673 /nfs/dbraw/zinc/34/76/73/169347673.db2.gz IQRQAVAADMUOJQ-BQBZGAKWSA-N -1 3 187.264 0.902 10 0 ACAEHM O=C([O-])[C@@H]1CCN[C@H](c2cn[nH]c2)C1 82386586 169347789 /nfs/dbraw/zinc/34/77/89/169347789.db2.gz KYMYMNZBZCZNBU-SVRRBLITSA-N -1 3 195.222 0.535 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@]2(CCCCC2=O)N1 82385220 169347853 /nfs/dbraw/zinc/34/78/53/169347853.db2.gz JVDRVQVATRRNLI-XVKPBYJWSA-N -1 3 197.234 0.705 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@]2(CCCC2=O)N1 82394412 169347983 /nfs/dbraw/zinc/34/79/83/169347983.db2.gz GNHMFLSIEMBKCA-RCOVLWMOSA-N -1 3 183.207 0.315 10 0 ACAEHM O=C([O-])[C@@H]1CCN[C@@H](c2cn[nH]c2)C1 82386587 169348009 /nfs/dbraw/zinc/34/80/09/169348009.db2.gz KYMYMNZBZCZNBU-HTRCEHHLSA-N -1 3 195.222 0.535 10 0 ACAEHM O=C([O-])[C@@H]1CCS[C@H](C2CC2)N1 37737411 169348022 /nfs/dbraw/zinc/34/80/22/169348022.db2.gz IQRQAVAADMUOJQ-NKWVEPMBSA-N -1 3 187.264 0.902 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@]2(CCCC2=O)N1 82394411 169348216 /nfs/dbraw/zinc/34/82/16/169348216.db2.gz GNHMFLSIEMBKCA-IMTBSYHQSA-N -1 3 183.207 0.315 10 0 ACAEHM O=C([O-])[C@@H]1NCCc2ncccc21 82397934 169349677 /nfs/dbraw/zinc/34/96/77/169349677.db2.gz JXMFEXNRQUOYAV-MRVPVSSYSA-N -1 3 178.191 0.353 10 0 ACAEHM O=C([O-])[C@@H]1Cc2sccc2CN1 26439177 169349851 /nfs/dbraw/zinc/34/98/51/169349851.db2.gz FNGWISQXDVSNIG-LURJTMIESA-N -1 3 183.232 0.847 10 0 ACAEHM O=C([O-])[C@H]1CCC[C@@H]1N1CCOCC1 62750032 169351735 /nfs/dbraw/zinc/35/17/35/169351735.db2.gz NQLZIMNDUXTXHB-IUCAKERBSA-N -1 3 199.250 0.572 10 0 ACAEHM O=C([O-])[C@H]1CCS[C@H](C2CC2)N1 37737413 169352460 /nfs/dbraw/zinc/35/24/60/169352460.db2.gz IQRQAVAADMUOJQ-RNFRBKRXSA-N -1 3 187.264 0.902 10 0 ACAEHM O=C([O-])[C@H]1CC[C@@]2(CCCC2=O)N1 82394406 169352465 /nfs/dbraw/zinc/35/24/65/169352465.db2.gz GNHMFLSIEMBKCA-HZGVNTEJSA-N -1 3 183.207 0.315 10 0 ACAEHM O=C([O-])[C@H]1CCC[C@H]1N1CCOCC1 62750030 169352532 /nfs/dbraw/zinc/35/25/32/169352532.db2.gz NQLZIMNDUXTXHB-DTWKUNHWSA-N -1 3 199.250 0.572 10 0 ACAEHM O=C([O-])[C@H]1CC[C@@]2(CCCCC2=O)N1 82385217 169352534 /nfs/dbraw/zinc/35/25/34/169352534.db2.gz JVDRVQVATRRNLI-GMSGAONNSA-N -1 3 197.234 0.705 10 0 ACAEHM O=C([O-])[C@H]1CC[C@]2(CCCC2=O)N1 82394408 169352578 /nfs/dbraw/zinc/35/25/78/169352578.db2.gz GNHMFLSIEMBKCA-MUWHJKNJSA-N -1 3 183.207 0.315 10 0 ACAEHM O=C([O-])[C@H]1CC[C@@H](F)CN1 39065939 169352596 /nfs/dbraw/zinc/35/25/96/169352596.db2.gz RHTGVGPUHYZXLP-RFZPGFLSSA-N -1 3 147.149 0.161 10 0 ACAEHM O=C([O-])[C@H]1CCN[C@H](c2cn[nH]c2)C1 82386588 169352784 /nfs/dbraw/zinc/35/27/84/169352784.db2.gz KYMYMNZBZCZNBU-XPUUQOCRSA-N -1 3 195.222 0.535 10 0 ACAEHM O=C([O-])[C@H]1CCS[C@@H](C2CC2)N1 37737414 169352863 /nfs/dbraw/zinc/35/28/63/169352863.db2.gz IQRQAVAADMUOJQ-RQJHMYQMSA-N -1 3 187.264 0.902 10 0 ACAEHM O=C([O-])[C@H]1CC[C@H](F)CN1 39065943 169353006 /nfs/dbraw/zinc/35/30/06/169353006.db2.gz RHTGVGPUHYZXLP-CRCLSJGQSA-N -1 3 147.149 0.161 10 0 ACAEHM O=C([O-])[C@H]1CCN[C@@H](c2cn[nH]c2)C1 82386589 169353057 /nfs/dbraw/zinc/35/30/57/169353057.db2.gz KYMYMNZBZCZNBU-POYBYMJQSA-N -1 3 195.222 0.535 10 0 ACAEHM O=C([O-])[C@H]1CC[C@]2(CCCCC2=O)N1 82385218 169353156 /nfs/dbraw/zinc/35/31/56/169353156.db2.gz JVDRVQVATRRNLI-XCBNKYQSSA-N -1 3 197.234 0.705 10 0 ACAEHM NCc1cc(C(=O)[O-])cs1 39066679 169218272 /nfs/dbraw/zinc/21/82/72/169218272.db2.gz CGZIAHDHOVMWQN-UHFFFAOYSA-N -1 3 157.194 0.905 10 0 ACAEHM O=C([O-])[C@H]1Cc2sccc2CN1 26439179 169354249 /nfs/dbraw/zinc/35/42/49/169354249.db2.gz FNGWISQXDVSNIG-ZCFIWIBFSA-N -1 3 183.232 0.847 10 0 ACAEHM O=C([O-])[C@H]1NCCc2ncccc21 82397933 169354973 /nfs/dbraw/zinc/35/49/73/169354973.db2.gz JXMFEXNRQUOYAV-QMMMGPOBSA-N -1 3 178.191 0.353 10 0 ACAEHM O=C([O-])c1c[nH]c2c1CNC2 82407810 169355271 /nfs/dbraw/zinc/35/52/71/169355271.db2.gz XHRLFRLLCZSSHA-UHFFFAOYSA-N -1 3 152.153 0.316 10 0 ACAEHM O=C([O-])c1c[nH]c2c1CCNC2 82403095 169355520 /nfs/dbraw/zinc/35/55/20/169355520.db2.gz CJBRHRWLMQEGNW-UHFFFAOYSA-N -1 3 166.180 0.359 10 0 ACAEHM O=C([O-])c1c(O)nc2ccccn12 41639530 169355873 /nfs/dbraw/zinc/35/58/73/169355873.db2.gz MPLFEBUHLNJWFX-UHFFFAOYSA-N -1 3 178.147 0.738 10 0 ACAEHM O=C([O-])c1cc2c(cn1)CNC2 39058403 169356305 /nfs/dbraw/zinc/35/63/05/169356305.db2.gz UGEUPAJFAWTCBG-UHFFFAOYSA-N -1 3 164.164 0.383 10 0 ACAEHM O=C([O-])c1cc2c(s1)CNC[C@H]2O 76637777 169356481 /nfs/dbraw/zinc/35/64/81/169356481.db2.gz ROQYKIKRSPZMLG-RXMQYKEDSA-N -1 3 199.231 0.583 10 0 ACAEHM O=C([O-])c1cc2c([nH]1)CCNC2 82403188 169356682 /nfs/dbraw/zinc/35/66/82/169356682.db2.gz RLLUQCBBLHTHKR-UHFFFAOYSA-N -1 3 166.180 0.359 10 0 ACAEHM O=C([O-])c1cc2c([nH]1)CNC2 82407863 169356761 /nfs/dbraw/zinc/35/67/61/169356761.db2.gz DEAJEFUQLJBORI-UHFFFAOYSA-N -1 3 152.153 0.316 10 0 ACAEHM O=C([O-])c1cc2c(s1)CNC[C@@H]2O 76637776 169356811 /nfs/dbraw/zinc/35/68/11/169356811.db2.gz ROQYKIKRSPZMLG-YFKPBYRVSA-N -1 3 199.231 0.583 10 0 ACAEHM O=C([O-])c1cc2c([nH]1)CNCC2 82403097 169356819 /nfs/dbraw/zinc/35/68/19/169356819.db2.gz LNUOPFGORLYPPW-UHFFFAOYSA-N -1 3 166.180 0.359 10 0 ACAEHM O=C([O-])c1cc2c(o1)CNCC2 82402733 169356981 /nfs/dbraw/zinc/35/69/81/169356981.db2.gz RQKTZZFUUKIQQO-UHFFFAOYSA-N -1 3 167.164 0.624 10 0 ACAEHM O=C([O-])c1cc2[nH]cnc2cc1O 113642081 169357163 /nfs/dbraw/zinc/35/71/63/169357163.db2.gz HQFOHVQYKTWMIN-UHFFFAOYSA-N -1 3 178.147 0.967 10 0 ACAEHM O=C([O-])c1ccc(N2CCNCC2)o1 9873801 169357232 /nfs/dbraw/zinc/35/72/32/169357232.db2.gz MGWREPPFYMPHBK-UHFFFAOYSA-N -1 3 196.206 0.387 10 0 ACAEHM O=C([O-])c1cc2n(c(=O)c1)CCCN2 105692937 169357331 /nfs/dbraw/zinc/35/73/31/169357331.db2.gz VUBIPVHSKHALQF-UHFFFAOYSA-N -1 3 194.190 0.362 10 0 ACAEHM O=C([O-])c1ccc(=O)n2c1NCCC2 105692910 169357823 /nfs/dbraw/zinc/35/78/23/169357823.db2.gz SFLLGCQABQIFJQ-UHFFFAOYSA-N -1 3 194.190 0.362 10 0 ACAEHM O=C([O-])c1cnc2n1CCCN2 82402664 169359685 /nfs/dbraw/zinc/35/96/85/169359685.db2.gz OWECSFHBRKIJGL-UHFFFAOYSA-N -1 3 167.168 0.397 10 0 ACAEHM O=C([O-])c1ccnc2c1CCNC2 82397924 169359854 /nfs/dbraw/zinc/35/98/54/169359854.db2.gz KSIQWFOHSNVCDN-UHFFFAOYSA-N -1 3 178.191 0.426 10 0 ACAEHM O=C([O-])c1coc([C@@H]2CCCN2)n1 75868517 169360440 /nfs/dbraw/zinc/36/04/40/169360440.db2.gz DDTTVNKPDNXVIL-YFKPBYRVSA-N -1 3 182.179 0.797 10 0 ACAEHM O=C([O-])c1coc([C@H]2CCCN2)n1 75868518 169360456 /nfs/dbraw/zinc/36/04/56/169360456.db2.gz DDTTVNKPDNXVIL-RXMQYKEDSA-N -1 3 182.179 0.797 10 0 ACAEHM O=C([O-])c1cncc2c1NCN2 95931850 169360560 /nfs/dbraw/zinc/36/05/60/169360560.db2.gz PYUDLMIHERHREQ-UHFFFAOYSA-N -1 3 165.152 0.575 10 0 ACAEHM O=C([O-])c1cnoc1CN1CCCC1 77055688 169360849 /nfs/dbraw/zinc/36/08/49/169360849.db2.gz XEJMIZGOUYYJTP-UHFFFAOYSA-N -1 3 196.206 0.969 10 0 ACAEHM O=C(c1ccc([O-])cc1)N1CC1 39063485 169362926 /nfs/dbraw/zinc/36/29/26/169362926.db2.gz ZUJWMOYNGYFHIA-UHFFFAOYSA-N -1 3 163.176 0.848 10 0 ACAEHM O=C(c1ccccc1[O-])N1CCCN1 307091180 169364097 /nfs/dbraw/zinc/36/40/97/169364097.db2.gz QQMKVEQRAHTHGG-UHFFFAOYSA-N -1 3 192.218 0.743 10 0 ACAEHM O=C(c1ncn[n-]1)C(F)(F)F 75855177 169364618 /nfs/dbraw/zinc/36/46/18/169364618.db2.gz JVQCXIAHNVEUBH-UHFFFAOYSA-N -1 3 165.074 0.550 10 0 ACAEHM O=C(c1nnc[n-]1)C(F)(F)F 75855177 169364619 /nfs/dbraw/zinc/36/46/19/169364619.db2.gz JVQCXIAHNVEUBH-UHFFFAOYSA-N -1 3 165.074 0.550 10 0 ACAEHM O=C(c1nc[n-]n1)C(F)(F)F 75855177 169364620 /nfs/dbraw/zinc/36/46/20/169364620.db2.gz JVQCXIAHNVEUBH-UHFFFAOYSA-N -1 3 165.074 0.550 10 0 ACAEHM O=C1C=C([O-])[C@H]2[C@H](C1)C1CCN2CC1 105336330 169368103 /nfs/dbraw/zinc/36/81/03/169368103.db2.gz XVNTVKHMLLWNHC-MWLCHTKSSA-N -1 3 193.246 0.629 10 0 ACAEHM O=C1C=C([O-])[C@H]2[C@@H](C1)C1CCN2CC1 105336334 169368294 /nfs/dbraw/zinc/36/82/94/169368294.db2.gz XVNTVKHMLLWNHC-GXSJLCMTSA-N -1 3 193.246 0.629 10 0 ACAEHM O=C1C=C([O-])[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 966614 169368461 /nfs/dbraw/zinc/36/84/61/169368461.db2.gz VBSDCIBSTOWSCP-YUMGAWCOSA-N -1 3 162.188 0.967 10 0 ACAEHM O=c1cc(-n2cccc2)[n-][nH]1 100230850 169368517 /nfs/dbraw/zinc/36/85/17/169368517.db2.gz CELMZBXKFQQUKR-UHFFFAOYSA-N -1 3 149.153 0.170 10 0 ACAEHM O=C1C=C([O-])[C@@H]2[C@H](C1)C1CCN2CC1 105336338 169368681 /nfs/dbraw/zinc/36/86/81/169368681.db2.gz XVNTVKHMLLWNHC-KOLCDFICSA-N -1 3 193.246 0.629 10 0 ACAEHM O=C1C=C([O-])[C@@H]2[C@@H](C1)C1CCN2CC1 105336342 169368716 /nfs/dbraw/zinc/36/87/16/169368716.db2.gz XVNTVKHMLLWNHC-ONGXEEELSA-N -1 3 193.246 0.629 10 0 ACAEHM O=C1CCCc2nn[n-]c21 82836936 169372404 /nfs/dbraw/zinc/37/24/04/169372404.db2.gz SRYRWZMDYCQIEL-UHFFFAOYSA-N -1 3 137.142 0.324 10 0 ACAEHM O=C1CCCc2[n-]nnc21 82836936 169372405 /nfs/dbraw/zinc/37/24/05/169372405.db2.gz SRYRWZMDYCQIEL-UHFFFAOYSA-N -1 3 137.142 0.324 10 0 ACAEHM O=C1CCCc2n[n-]nc21 82836936 169372406 /nfs/dbraw/zinc/37/24/06/169372406.db2.gz SRYRWZMDYCQIEL-UHFFFAOYSA-N -1 3 137.142 0.324 10 0 ACAEHM O=C1CCc2c([O-])cncc2N1 75545968 169376520 /nfs/dbraw/zinc/37/65/20/169376520.db2.gz YEUSWEHMRWWYLW-UHFFFAOYSA-N -1 3 164.164 0.672 10 0 ACAEHM O=C1CCc2c([O-])cc(O)cc2O1 75569705 169376785 /nfs/dbraw/zinc/37/67/85/169376785.db2.gz GBJZXVVSCXXEQK-UHFFFAOYSA-N -1 3 180.159 0.949 10 0 ACAEHM O=C1CCc2ccccc2C(=O)[N-]1 57935783 169377003 /nfs/dbraw/zinc/37/70/03/169377003.db2.gz BAJFIIDLKRVKOP-UHFFFAOYSA-N -1 3 175.187 0.889 10 0 ACAEHM O=C1CN(c2ccccc2F)C(=O)[N-]1 22042 169377187 /nfs/dbraw/zinc/37/71/87/169377187.db2.gz WMPNLGSCIQRAJL-UHFFFAOYSA-N -1 3 194.165 0.882 10 0 ACAEHM O=C1CN(C2CCCCC2)C(=O)[N-]1 38482150 169377268 /nfs/dbraw/zinc/37/72/68/169377268.db2.gz QOYAISCZWRBCJK-UHFFFAOYSA-N -1 3 182.223 0.871 10 0 ACAEHM O=C1CN2Cc3cccnc3N=C2[N-]1 26275928 169377901 /nfs/dbraw/zinc/37/79/01/169377901.db2.gz IIZVKEVNSFXGRO-UHFFFAOYSA-N -1 3 188.190 0.015 10 0 ACAEHM O=c1[nH]cc([O-])c2cccnc12 82404939 169378446 /nfs/dbraw/zinc/37/84/46/169378446.db2.gz XWMBQAFYBJQHEE-UHFFFAOYSA-N -1 3 162.148 0.008 10 0 ACAEHM [O-]c1coc2cc3c(cc12)OCO3 35652499 169379959 /nfs/dbraw/zinc/37/99/59/169379959.db2.gz PCUAZIFHYIOLTP-UHFFFAOYSA-N -1 3 178.143 0.990 10 0 ACAEHM O=C1C[C@@H](O)Cc2cccc([O-])c21 4095686 169380150 /nfs/dbraw/zinc/38/01/50/169380150.db2.gz AQTKGZASUQVMEJ-ZETCQYMHSA-N -1 3 178.187 0.882 10 0 in-vitro ACAEHM O=C1C[C@@H](O)Oc2cccc([O-])c21 13524026 169380532 /nfs/dbraw/zinc/38/05/32/169380532.db2.gz SFJMPMHMKPKFLE-QMMMGPOBSA-N -1 3 180.159 0.676 10 0 ACAEHM O=C1C[C@@H](O)[C@@H](O)c2cccc([O-])c21 13480599 169380793 /nfs/dbraw/zinc/38/07/93/169380793.db2.gz HPIFRXWPEZBFHJ-SCZZXKLOSA-N -1 3 194.186 0.373 10 0 biogenic,in-vitro ACAEHM O=C1C[C@@H](O)[C@H](O)c2cccc([O-])c21 13480597 169380842 /nfs/dbraw/zinc/38/08/42/169380842.db2.gz HPIFRXWPEZBFHJ-PSASIEDQSA-N -1 3 194.186 0.373 10 0 ACAEHM O=C1C[C@H](O)Oc2cccc([O-])c21 13524031 169381947 /nfs/dbraw/zinc/38/19/47/169381947.db2.gz SFJMPMHMKPKFLE-MRVPVSSYSA-N -1 3 180.159 0.676 10 0 ACAEHM O=C1C[C@H](O)Cc2cccc([O-])c21 4095685 169382500 /nfs/dbraw/zinc/38/25/00/169382500.db2.gz AQTKGZASUQVMEJ-SSDOTTSWSA-N -1 3 178.187 0.882 10 0 in-vitro ACAEHM O=C1Cc2c(Cl)cc(=O)[n-]c2N1 44700190 169383502 /nfs/dbraw/zinc/38/35/02/169383502.db2.gz SNIMRUXAXWATRW-UHFFFAOYSA-N -1 3 184.582 0.523 10 0 ACAEHM O=C1Cc2cc(Cl)c(=O)[n-]c2N1 44712689 169383719 /nfs/dbraw/zinc/38/37/19/169383719.db2.gz XHLBAFCLRNNIDK-UHFFFAOYSA-N -1 3 184.582 0.935 10 0 ACAEHM O=C1Cc2cc(F)ccc2C(=O)[N-]1 90661082 169383805 /nfs/dbraw/zinc/38/38/05/169383805.db2.gz CDXSDBASCSXKCZ-UHFFFAOYSA-N -1 3 179.150 0.638 10 0 ACAEHM O=C1N2CCC[C@@H](C2)N1[O-] 39079039 169383827 /nfs/dbraw/zinc/38/38/27/169383827.db2.gz YGORNMQZCZZCQF-YFKPBYRVSA-N -1 3 142.158 0.276 10 0 ACAEHM O=C1N([O-])CCCCN1O 38948799 169383846 /nfs/dbraw/zinc/38/38/46/169383846.db2.gz ZVIBBAOCTXQGAG-UHFFFAOYSA-N -1 3 146.146 0.283 10 0 ACAEHM O=C1Cc2c(F)cc(=O)[n-]c2N1 44700204 169384071 /nfs/dbraw/zinc/38/40/71/169384071.db2.gz SSHZUMVWPCYNDB-UHFFFAOYSA-N -1 3 168.127 0.009 10 0 ACAEHM O=C1Cc2cc(O)ccc2C(=O)[N-]1 36244064 169384168 /nfs/dbraw/zinc/38/41/68/169384168.db2.gz DDVVXDIZRLBGAS-UHFFFAOYSA-N -1 3 177.159 0.205 10 0 ACAEHM O=C1Cc2cc(O)cc([O-])c2N1 39115804 169384214 /nfs/dbraw/zinc/38/42/14/169384214.db2.gz FULAUQOCZFZRKE-UHFFFAOYSA-N -1 3 165.148 0.592 10 0 ACAEHM O=C1[N-]C(=S)CO1 34526493 169385325 /nfs/dbraw/zinc/38/53/25/169385325.db2.gz IFXJQJKDPAJVMO-UHFFFAOYSA-N -1 3 117.129 0.054 10 0 ACAEHM O=C1[N-]C(=O)c2cc3[nH]cnc3cc21 45238388 169385340 /nfs/dbraw/zinc/38/53/40/169385340.db2.gz PGTIXTMEYKATRQ-UHFFFAOYSA-N -1 3 187.158 0.447 10 0 ACAEHM O=C1[N-]C(=O)c2cc3c(cc21)OCO3 1563222 169385533 /nfs/dbraw/zinc/38/55/33/169385533.db2.gz WXYGGWKJYRLNCL-UHFFFAOYSA-N -1 3 191.142 0.299 10 0 ACAEHM O=C1NCCCc2cnc(=S)[n-]c21 196570278 169386008 /nfs/dbraw/zinc/38/60/08/169386008.db2.gz BLJFPFGLAYEHDI-UHFFFAOYSA-N -1 3 195.247 0.815 10 0 ACAEHM O=C1NCCc2cnc(=S)[n-]c21 196570301 169387639 /nfs/dbraw/zinc/38/76/39/169387639.db2.gz JYYCMMMWFRKNEX-UHFFFAOYSA-N -1 3 181.220 0.425 10 0 ACAEHM O=C1NCc2cc([O-])cnc2N1 96273211 169387812 /nfs/dbraw/zinc/38/78/12/169387812.db2.gz NBWLMSCMBRTDMA-UHFFFAOYSA-N -1 3 165.152 0.422 10 0 ACAEHM O=C1[N-]c2c(O)ccc(O)c2C1=O 39116487 169389157 /nfs/dbraw/zinc/38/91/57/169389157.db2.gz GJXVXACGIWSWJE-UHFFFAOYSA-N -1 3 179.131 0.233 10 0 ACAEHM O=C1Nc2c([O-])cc(O)cc2C1=O 96032691 169389208 /nfs/dbraw/zinc/38/92/08/169389208.db2.gz FAEIKFZCLFGLDC-UHFFFAOYSA-N -1 3 179.131 0.233 10 0 ACAEHM O=C1Nc2cccc([O-])c2C1=O 14455606 169390002 /nfs/dbraw/zinc/39/00/02/169390002.db2.gz RERJAXNEBASVMQ-UHFFFAOYSA-N -1 3 163.132 0.527 10 0 ACAEHM O=C1[N-]c2cc3c(cc2C1=O)OCO3 19966530 169390180 /nfs/dbraw/zinc/39/01/80/169390180.db2.gz JFMOHWGQNJCMHR-UHFFFAOYSA-N -1 3 191.142 0.550 10 0 ACAEHM O=C1OCCCC1=C([O-])C(F)F 39054885 169390244 /nfs/dbraw/zinc/39/02/44/169390244.db2.gz TYCSIVAPYYPNOW-SCSAIBSYSA-N -1 3 178.134 0.774 10 0 ACAEHM O=C1[N-]c2nccc(Cl)c2C1=O 299889869 169390494 /nfs/dbraw/zinc/39/04/94/169390494.db2.gz QAQFUPPLVGYPEN-UHFFFAOYSA-N -1 3 182.566 0.870 10 0 ACAEHM O=C1[N-]c2nccc(F)c2C1=O 299890053 169390752 /nfs/dbraw/zinc/39/07/52/169390752.db2.gz SWBAKCJAFIBYNL-UHFFFAOYSA-N -1 3 166.111 0.356 10 0 ACAEHM O=C1OCCC1=C([O-])C(F)F 43463805 169391237 /nfs/dbraw/zinc/39/12/37/169391237.db2.gz LOXIYJXLYRZHPI-GSVOUGTGSA-N -1 3 164.107 0.384 10 0 ACAEHM O=C1OCCC1=C([O-])C(F)F 43463803 169391738 /nfs/dbraw/zinc/39/17/38/169391738.db2.gz LOXIYJXLYRZHPI-VKHMYHEASA-N -1 3 164.107 0.384 10 0 ACAEHM O=C1OCCCC1=C([O-])C(F)F 39054886 169391780 /nfs/dbraw/zinc/39/17/80/169391780.db2.gz TYCSIVAPYYPNOW-BYPYZUCNSA-N -1 3 178.134 0.774 10 0 ACAEHM O=C1OCc2c([O-])ccc(O)c21 39120489 169392232 /nfs/dbraw/zinc/39/22/32/169392232.db2.gz HFWBBGYPGAWRIT-UHFFFAOYSA-N -1 3 166.132 0.768 10 0 ACAEHM O=C1OCc2c([O-])cc(O)cc21 13328546 169392247 /nfs/dbraw/zinc/39/22/47/169392247.db2.gz UKKXQRUJFLDKEW-UHFFFAOYSA-N -1 3 166.132 0.768 10 0 ACAEHM O=C1C=C([O-])CCC1 111849902 169393361 /nfs/dbraw/zinc/39/33/61/169393361.db2.gz OXUZMGQKLDBBEC-UHFFFAOYSA-N -1 3 111.120 0.513 10 0 ACAEHM O=C1c2ccc([O-])cc2CN1CCO 141893038 169393679 /nfs/dbraw/zinc/39/36/79/169393679.db2.gz AQGRHEAQDYBOSS-UHFFFAOYSA-N -1 3 193.202 0.340 10 0 ACAEHM [O-]c1c(O)oc2ccccc12 100301152 169394103 /nfs/dbraw/zinc/39/41/03/169394103.db2.gz ZQTSZNMSFMNMLZ-MRVPVSSYSA-N -1 3 150.133 0.580 10 0 ACAEHM [O-]c1c(O)oc2ccccc12 100301149 169394199 /nfs/dbraw/zinc/39/41/99/169394199.db2.gz ZQTSZNMSFMNMLZ-QMMMGPOBSA-N -1 3 150.133 0.580 10 0 ACAEHM O=CC(=O)c1nc2ccccc2[n-]1 39193408 169394499 /nfs/dbraw/zinc/39/44/99/169394499.db2.gz DMGKHWSDUPBWHG-UHFFFAOYSA-N -1 3 174.159 0.945 10 0 ACAEHM O=C[N-]C(=O)c1ccccc1 337961 169398567 /nfs/dbraw/zinc/39/85/67/169398567.db2.gz QHUSAWABXWPYLB-UHFFFAOYSA-N -1 3 149.149 0.573 10 0 ACAEHM O=CN1CCc2cccc([O-])c21 35854916 169398621 /nfs/dbraw/zinc/39/86/21/169398621.db2.gz IAFJBMBWLMEKTR-UHFFFAOYSA-N -1 3 163.176 0.911 10 0 ACAEHM O=CNc1ncccc1[O-] 39215574 169399229 /nfs/dbraw/zinc/39/92/29/169399229.db2.gz WSDNYIGAVUHWJN-UHFFFAOYSA-N -1 3 138.126 0.356 10 0 ACAEHM O=Cc1cc(=O)c(Cl)c[n-]1 95763754 169401899 /nfs/dbraw/zinc/40/18/99/169401899.db2.gz ULUSEEZFBWWSMW-UHFFFAOYSA-N -1 3 157.556 0.841 10 0 ACAEHM O=Cc1cc(-n2cnnn2)ccc1[O-] 113542020 169401973 /nfs/dbraw/zinc/40/19/73/169401973.db2.gz RDLGAKSDKYJGDS-UHFFFAOYSA-N -1 3 190.162 0.180 10 0 ACAEHM O=Cc1ccc2c(c1[O-])OCCO2 34610276 169405276 /nfs/dbraw/zinc/40/52/76/169405276.db2.gz BXMATSGGNPBLON-UHFFFAOYSA-N -1 3 180.159 0.976 10 0 ACAEHM O=c1[n-]cncc1-c1c[nH]cn1 39132986 169417591 /nfs/dbraw/zinc/41/75/91/169417591.db2.gz UCLYMSMSRCRAAM-UHFFFAOYSA-N -1 3 162.152 0.160 10 0 ACAEHM O=c1[n-]cncc1-c1ccccn1 31571208 169417678 /nfs/dbraw/zinc/41/76/78/169417678.db2.gz WAVPCUOUECNFHW-UHFFFAOYSA-N -1 3 173.175 0.832 10 0 ACAEHM O=c1cc([O-])c(=O)c2ccccc2[nH]1 6576205 169419282 /nfs/dbraw/zinc/41/92/82/169419282.db2.gz XINGABLNFKKTCE-UHFFFAOYSA-N -1 3 189.170 0.594 10 0 ACAEHM O=c1cc[n-]s1 101956974 169419598 /nfs/dbraw/zinc/41/95/98/169419598.db2.gz JUCNRWYKMOYMOP-UHFFFAOYSA-N -1 3 101.130 0.436 10 0 ACAEHM O=c1ccnc(NC2CC2)[n-]1 70621786 169421488 /nfs/dbraw/zinc/42/14/88/169421488.db2.gz ADHVDYYSIRHGDV-UHFFFAOYSA-N -1 3 151.169 0.344 10 0 ACAEHM NC1(C(=O)[N-]OC2CCCC2)CC1 137012065 343983312 /nfs/dbraw/zinc/98/33/12/343983312.db2.gz RIWLDEJHTBSGSU-UHFFFAOYSA-N -1 3 184.239 0.468 10 0 ACAEHM O=c1cc[n-]c2nccnc12 20981678 169461081 /nfs/dbraw/zinc/46/10/81/169461081.db2.gz NZNZVVKYXXVNKG-UHFFFAOYSA-N -1 3 147.137 0.730 10 0 ACAEHM S=C1N=C2N=CN=C2C(=S)[N-]1 38577814 169461908 /nfs/dbraw/zinc/46/19/08/169461908.db2.gz AWQRYSVSCAEJRK-UHFFFAOYSA-N -1 3 182.233 0.495 10 0 ACAEHM C[C@H](N)C(=O)[N-]OC1CCCC1 137011558 343983402 /nfs/dbraw/zinc/98/34/02/343983402.db2.gz UKWNHXZLSYYYAZ-LURJTMIESA-N -1 3 172.228 0.324 10 0 ACAEHM O=C[N-]C(=O)c1ccc(F)cc1 139988848 343997262 /nfs/dbraw/zinc/99/72/62/343997262.db2.gz HWMZFRBBFQZMPW-UHFFFAOYSA-N -1 3 167.139 0.712 10 0 ACAEHM O=c1[n-]c(=O)n([C@H]2CC=CO2)cc1F 1735155 171002330 /nfs/dbraw/zinc/00/23/30/171002330.db2.gz PDLPZZHYCMXDCF-ZCFIWIBFSA-N -1 3 198.153 0.108 10 0 ACAEHM NC(=O)c1cc(O)ccc1[O-] 1996015 171003287 /nfs/dbraw/zinc/00/32/87/171003287.db2.gz FRXZIFVYTNMCHF-UHFFFAOYSA-N -1 3 153.137 0.197 10 0 ACAEHM COC(=O)C1=C([O-])[C@@H](OC)CC1 2585504 171008658 /nfs/dbraw/zinc/00/86/58/171008658.db2.gz XZMBAVGSCAACCT-WDSKDSINSA-N -1 3 172.180 0.154 10 0 ACAEHM O=C1[N-]C(=O)[C@H](Cc2cccs2)N1 5770573 171018350 /nfs/dbraw/zinc/01/83/50/171018350.db2.gz OOLYYEAXIKSTEC-LURJTMIESA-N -1 3 196.231 0.499 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](Cc2cccs2)N1 5770570 171018399 /nfs/dbraw/zinc/01/83/99/171018399.db2.gz OOLYYEAXIKSTEC-ZCFIWIBFSA-N -1 3 196.231 0.499 10 0 ACAEHM CC(=O)OC(C(C)=O)=C(C)[O-] 5854993 171019011 /nfs/dbraw/zinc/01/90/11/171019011.db2.gz VNHXHQHXCVTHJL-UHFFFAOYSA-N -1 3 158.153 0.096 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2ncccc21 8435693 171021065 /nfs/dbraw/zinc/02/10/65/171021065.db2.gz OKFDWOSDKGJLBD-VIFPVBQESA-N -1 3 192.218 0.743 10 0 ACAEHM O=c1[n-]c(-c2ccc[nH]2)no1 12367568 171025860 /nfs/dbraw/zinc/02/58/60/171025860.db2.gz NJILZGOXCLSFMD-UHFFFAOYSA-N -1 3 151.125 0.358 10 0 ACAEHM O=c1o[n-]c2c1CCNC2 13859299 171028167 /nfs/dbraw/zinc/02/81/67/171028167.db2.gz TXMJKYDEIYJPCV-UHFFFAOYSA-N -1 3 140.142 0.026 10 0 ACAEHM CCCCc1cc(=O)[n-]c(N)n1 16857692 171030966 /nfs/dbraw/zinc/03/09/66/171030966.db2.gz CQEHEGMGWOESQU-UHFFFAOYSA-N -1 3 167.212 0.695 10 0 ACAEHM O=c1nc2occc2c[n-]1 18544135 171032523 /nfs/dbraw/zinc/03/25/23/171032523.db2.gz WHRZCXAVMTUTDD-UHFFFAOYSA-N -1 3 136.110 0.516 10 0 ACAEHM NCc1cc(=O)n(-c2ccccc2)[n-]1 19702343 171035288 /nfs/dbraw/zinc/03/52/88/171035288.db2.gz DKSAYZHSXTWTFB-UHFFFAOYSA-N -1 3 189.218 0.738 10 0 ACAEHM O=Cc1cccc2nn[n-]c12 21020388 171040185 /nfs/dbraw/zinc/04/01/85/171040185.db2.gz QLTUPLHGMRZXEO-UHFFFAOYSA-N -1 3 147.137 0.770 10 0 ACAEHM O=Cc1cccc2[n-]nnc12 21020388 171040189 /nfs/dbraw/zinc/04/01/89/171040189.db2.gz QLTUPLHGMRZXEO-UHFFFAOYSA-N -1 3 147.137 0.770 10 0 ACAEHM O=Cc1cccc2n[n-]nc12 21020388 171040192 /nfs/dbraw/zinc/04/01/92/171040192.db2.gz QLTUPLHGMRZXEO-UHFFFAOYSA-N -1 3 147.137 0.770 10 0 ACAEHM NC(=S)c1ccc(O)cc1[O-] 22145348 171041772 /nfs/dbraw/zinc/04/17/72/171041772.db2.gz MOFDJHVUXLUKEB-UHFFFAOYSA-N -1 3 169.205 0.732 10 0 ACAEHM O=c1o[n-]c2c1CNCC2 25949977 171043993 /nfs/dbraw/zinc/04/39/93/171043993.db2.gz FHHNJSRJNVOATM-UHFFFAOYSA-N -1 3 140.142 0.026 10 0 ACAEHM O=c1[nH][n-]c2c1NCCC2 25949941 171044203 /nfs/dbraw/zinc/04/42/03/171044203.db2.gz NKHXDVRZKKHRSY-UHFFFAOYSA-N -1 3 139.158 0.473 10 0 ACAEHM [O-]n1cnc2cccnc21 25941643 171044375 /nfs/dbraw/zinc/04/43/75/171044375.db2.gz FDDDUCDCULKADH-UHFFFAOYSA-N -1 3 135.126 0.669 10 0 ACAEHM O=c1o[n-]c2c1CCCNC2 26391633 171045021 /nfs/dbraw/zinc/04/50/21/171045021.db2.gz NAHLHBDKXMWWOH-UHFFFAOYSA-N -1 3 154.169 0.416 10 0 ACAEHM O=c1o[n-]c2c1CNCCC2 26390195 171045290 /nfs/dbraw/zinc/04/52/90/171045290.db2.gz QERHSYDLCONEQO-UHFFFAOYSA-N -1 3 154.169 0.416 10 0 ACAEHM O=c1[n-]c(=O)n(C2CCCC2)cc1F 28711385 171047861 /nfs/dbraw/zinc/04/78/61/171047861.db2.gz MHMLXDKJBVQDIL-UHFFFAOYSA-N -1 3 198.197 0.791 10 0 ACAEHM O=c1[n-]sc2c1CNCC2 28005310 171048110 /nfs/dbraw/zinc/04/81/10/171048110.db2.gz ZXGXTTFJFGHGTL-UHFFFAOYSA-N -1 3 156.210 0.494 10 0 ACAEHM O=C([O-])C(=O)C1CCCCC1=O 31350418 171048679 /nfs/dbraw/zinc/04/86/79/171048679.db2.gz MYSYQFMSWWNJHG-YFKPBYRVSA-N -1 3 170.164 0.399 10 0 ACAEHM O=C([O-])C(=O)C1CCCCC1=O 31350416 171048759 /nfs/dbraw/zinc/04/87/59/171048759.db2.gz MYSYQFMSWWNJHG-RXMQYKEDSA-N -1 3 170.164 0.399 10 0 ACAEHM C[C@H]1CCOC(=S)[N-]1 33844883 171051952 /nfs/dbraw/zinc/05/19/52/171051952.db2.gz YETKDTWKHZTWMX-BYPYZUCNSA-N -1 3 131.200 0.670 10 0 ACAEHM C[C@@H]1C[N-]C(=S)O[C@@H]1C 33845390 171052080 /nfs/dbraw/zinc/05/20/80/171052080.db2.gz QGJILNWXLGPLQV-RFZPGFLSSA-N -1 3 145.227 0.916 10 0 ACAEHM C[C@@H]1OC(=S)[N-]C[C@H]1C 33845392 171052162 /nfs/dbraw/zinc/05/21/62/171052162.db2.gz QGJILNWXLGPLQV-UHNVWZDZSA-N -1 3 145.227 0.916 10 0 ACAEHM C[C@@H]1CCOC(=S)[N-]1 33844882 171052317 /nfs/dbraw/zinc/05/23/17/171052317.db2.gz YETKDTWKHZTWMX-SCSAIBSYSA-N -1 3 131.200 0.670 10 0 ACAEHM COC(=O)C1=C([O-])[C@H](OC)CC1 34253751 171053625 /nfs/dbraw/zinc/05/36/25/171053625.db2.gz XZMBAVGSCAACCT-NTSWFWBYSA-N -1 3 172.180 0.154 10 0 ACAEHM O=c1nn[n-]c2sccc12 34183849 171053865 /nfs/dbraw/zinc/05/38/65/171053865.db2.gz AUMYBOLSUBPAEF-UHFFFAOYSA-N -1 3 153.166 0.380 10 0 ACAEHM NC(=O)c1csc(=S)[n-]1 34223546 171054191 /nfs/dbraw/zinc/05/41/91/171054191.db2.gz HZQAKYXAMCUUME-UHFFFAOYSA-N -1 3 160.223 0.531 10 0 ACAEHM O=c1[n-]nc(Cl)c2nccnc12 34349337 171054887 /nfs/dbraw/zinc/05/48/87/171054887.db2.gz WKDGZQVPXACQPQ-UHFFFAOYSA-N -1 3 182.570 0.779 10 0 ACAEHM CCSC(=S)[N-]N 34596217 171056497 /nfs/dbraw/zinc/05/64/97/171056497.db2.gz ZJTALYBXHOQJGY-UHFFFAOYSA-N -1 3 136.245 0.488 10 0 ACAEHM [O-]n1ccc(Br)n1 34574219 171056819 /nfs/dbraw/zinc/05/68/19/171056819.db2.gz CPHRZQDNDNDRDT-UHFFFAOYSA-N -1 3 162.974 0.883 10 0 ACAEHM O=C1[N-]C(=O)N2c3ccccc3C[C@H]12 34961562 171057290 /nfs/dbraw/zinc/05/72/90/171057290.db2.gz HCLVDXFSLLANBO-MRVPVSSYSA-N -1 3 188.186 0.668 10 0 ACAEHM CCCc1nccc(=O)[n-]1 36915828 171062265 /nfs/dbraw/zinc/06/22/65/171062265.db2.gz USBRWLQHTGAEIN-UHFFFAOYSA-N -1 3 138.170 0.722 10 0 ACAEHM C=CC(=C1CC1)[C@H](N)C(=O)[O-] 39057629 171067981 /nfs/dbraw/zinc/06/79/81/171067981.db2.gz NBEVRJZTWTZVLS-ZETCQYMHSA-N -1 3 153.181 0.675 10 0 ACAEHM C=CC(=C1CC1)[C@@H](N)C(=O)[O-] 39057630 171068059 /nfs/dbraw/zinc/06/80/59/171068059.db2.gz NBEVRJZTWTZVLS-SSDOTTSWSA-N -1 3 153.181 0.675 10 0 ACAEHM COC(=O)c1c(C)cccc(=O)c1[O-] 38337990 171069041 /nfs/dbraw/zinc/06/90/41/171069041.db2.gz UHEGHBUGNOEFFF-UHFFFAOYSA-N -1 3 194.186 0.847 10 0 ACAEHM Cc1ccnc(C=O)c1[O-] 38522610 171069192 /nfs/dbraw/zinc/06/91/92/171069192.db2.gz JHJPDSLRIOPRPT-UHFFFAOYSA-N -1 3 137.138 0.908 10 0 ACAEHM O=c1nccc(SO)[n-]1 39052823 171071654 /nfs/dbraw/zinc/07/16/54/171071654.db2.gz KNZOMPLMHZPLAH-UHFFFAOYSA-N -1 3 144.155 0.747 10 0 ACAEHM O=c1nccc(N(F)F)[n-]1 39052726 171071887 /nfs/dbraw/zinc/07/18/87/171071887.db2.gz PDGBZMKQGKSBER-UHFFFAOYSA-N -1 3 147.084 0.758 10 0 ACAEHM O=c1[n-]c2cncnc2o1 39052738 171071949 /nfs/dbraw/zinc/07/19/49/171071949.db2.gz YHWYVGVUFSQPKS-UHFFFAOYSA-N -1 3 137.098 0.323 10 0 ACAEHM CC(C)=C(CN(C)C)C(=O)[O-] 39081050 171073431 /nfs/dbraw/zinc/07/34/31/171073431.db2.gz MJNCQPVTQSAVLA-UHFFFAOYSA-N -1 3 157.213 0.969 10 0 ACAEHM Nc1c(C(=O)[O-])sc2c1CNCC2 39084572 171073748 /nfs/dbraw/zinc/07/37/48/171073748.db2.gz RAGYXAHANRFQSO-UHFFFAOYSA-N -1 3 198.247 0.674 10 0 ACAEHM CO[C@@H]1OCc2cnc(CO)c([O-])c21 39090579 171075082 /nfs/dbraw/zinc/07/50/82/171075082.db2.gz PFNPFVSDWSVQPF-SECBINFHSA-N -1 3 197.190 0.455 10 0 ACAEHM [NH3+]CC1(CP(=O)([O-])[O-])CCCC1 39112363 171075407 /nfs/dbraw/zinc/07/54/07/171075407.db2.gz OKVZNIWROFVGGM-UHFFFAOYSA-N -1 3 193.183 0.683 10 0 ACAEHM CC/C=C/[C@H](N)C(=O)[O-] 39279365 171077957 /nfs/dbraw/zinc/07/79/57/171077957.db2.gz PHZSLKCUQGGIPE-BHYDHMSTSA-N -1 3 129.159 0.365 10 0 ACAEHM CC/C=C/[C@@H](N)C(=O)[O-] 39279366 171078186 /nfs/dbraw/zinc/07/81/86/171078186.db2.gz PHZSLKCUQGGIPE-QLSVQJPWSA-N -1 3 129.159 0.365 10 0 ACAEHM O=c1[n-]nc([C@@H]2CCCN2)o1 40380500 171080660 /nfs/dbraw/zinc/08/06/60/171080660.db2.gz GDFXCJMYUKPXSF-BYPYZUCNSA-N -1 3 155.157 0.200 10 0 ACAEHM CN1CCC(c2n[n-]c(=O)o2)CC1 40835991 171081421 /nfs/dbraw/zinc/08/14/21/171081421.db2.gz ICMGPIFULJUSBW-UHFFFAOYSA-N -1 3 183.211 0.584 10 0 ACAEHM CO[C@@H]1[N-]c2ncncc2NC1=O 39114269 171084636 /nfs/dbraw/zinc/08/46/36/171084636.db2.gz BJZOVSMHEPOYEU-ZETCQYMHSA-N -1 3 180.167 0.463 10 0 ACAEHM NC1(c2n[nH]c(=O)[n-]2)CCCCCC1 42040143 171085059 /nfs/dbraw/zinc/08/50/59/171085059.db2.gz HAHPNQGVKBCPBG-UHFFFAOYSA-N -1 3 196.254 0.606 10 0 ACAEHM NC1(c2n[nH]c(=O)[n-]2)CCCCC1 42040140 171085174 /nfs/dbraw/zinc/08/51/74/171085174.db2.gz WBDCGSLHNMXLCT-UHFFFAOYSA-N -1 3 182.227 0.216 10 0 ACAEHM O=c1[n-]c(CNC2CCCC2)n[nH]1 42040225 171085251 /nfs/dbraw/zinc/08/52/51/171085251.db2.gz IYRCESOJCGANKL-UHFFFAOYSA-N -1 3 182.227 0.543 10 0 ACAEHM CN(C)c1nc2c(c(=O)[n-]1)CCCC2 42404127 171085389 /nfs/dbraw/zinc/08/53/89/171085389.db2.gz PBBKQRVQHOSDJP-UHFFFAOYSA-N -1 3 193.250 0.715 10 0 ACAEHM CN(C)c1nc2c(c(=O)[n-]1)CCC2 42401216 171085579 /nfs/dbraw/zinc/08/55/79/171085579.db2.gz WCFKDSGZILFZGY-UHFFFAOYSA-N -1 3 179.223 0.325 10 0 ACAEHM O=c1c(F)c[n-]c2cc[nH]c12 44713257 171091495 /nfs/dbraw/zinc/09/14/95/171091495.db2.gz UAJAFALZMBATQB-UHFFFAOYSA-N -1 3 152.128 0.995 10 0 ACAEHM [O-]n1cc(Cl)cn1 39633727 171093031 /nfs/dbraw/zinc/09/30/31/171093031.db2.gz ZHKPZJCXVSDULY-UHFFFAOYSA-N -1 3 118.523 0.774 10 0 ACAEHM O=c1cc(-c2c[nH]cn2)nc[n-]1 45821005 171093224 /nfs/dbraw/zinc/09/32/24/171093224.db2.gz VMPKTLHUBOSTSG-UHFFFAOYSA-N -1 3 162.152 0.160 10 0 ACAEHM c1cnc2cc3n[n-]nc3cc2n1 45823634 171093231 /nfs/dbraw/zinc/09/32/31/171093231.db2.gz FVOAUOZEUFLTIQ-UHFFFAOYSA-N -1 3 171.163 0.901 10 0 ACAEHM O=C([O-])C[C@@H]1NCCS1 39648743 171093346 /nfs/dbraw/zinc/09/33/46/171093346.db2.gz OQOCQIBPTYHJAK-SCSAIBSYSA-N -1 3 147.199 0.124 10 0 ACAEHM CN1CCc2c(cc(C(=O)[O-])n2C)C1 49454194 171094111 /nfs/dbraw/zinc/09/41/11/171094111.db2.gz LWIZWUUCEUTEEB-UHFFFAOYSA-N -1 3 194.234 0.711 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](c2ccccc2F)N1 49807288 171095222 /nfs/dbraw/zinc/09/52/22/171095222.db2.gz VZOVQUZTJMFYIN-SSDOTTSWSA-N -1 3 194.165 0.706 10 0 ACAEHM O=C1[N-]C(=O)[C@H](c2ccccc2F)N1 49807289 171095230 /nfs/dbraw/zinc/09/52/30/171095230.db2.gz VZOVQUZTJMFYIN-ZETCQYMHSA-N -1 3 194.165 0.706 10 0 ACAEHM NC(=O)c1cc([O-])c(F)cc1N 50035183 171095925 /nfs/dbraw/zinc/09/59/25/171095925.db2.gz BXPHEQWXICCJIU-UHFFFAOYSA-N -1 3 170.143 0.212 10 0 ACAEHM O=C1[N-]C(=O)C([n+]2ccccc2)=C1[O-] 70632388 171106654 /nfs/dbraw/zinc/10/66/54/171106654.db2.gz JJKYIWMAYUTMTN-UHFFFAOYSA-O -1 3 191.166 0.197 10 0 ACAEHM Nc1ccc(F)cc1[C@H](N)C(=O)[O-] 72191059 171108980 /nfs/dbraw/zinc/10/89/80/171108980.db2.gz ZCIMNWQNVJSCJY-ZETCQYMHSA-N -1 3 184.170 0.492 10 0 ACAEHM Nc1ccc(F)c([C@H](N)C(=O)[O-])c1 72191062 171109246 /nfs/dbraw/zinc/10/92/46/171109246.db2.gz FCTRYQQZIKHGAB-ZETCQYMHSA-N -1 3 184.170 0.492 10 0 ACAEHM S=c1[n-]nc(-c2ncccn2)[nH]1 73824481 171111965 /nfs/dbraw/zinc/11/19/65/171111965.db2.gz GOTHEEMETVOSDV-UHFFFAOYSA-N -1 3 179.208 0.550 10 0 ACAEHM [O-]c1cccnc1SCCO 75561107 171112967 /nfs/dbraw/zinc/11/29/67/171112967.db2.gz GAODBROCZJYYNU-UHFFFAOYSA-N -1 3 171.221 0.872 10 0 ACAEHM O=C([O-])C[C@@H]1NCCCS1 75544997 171113273 /nfs/dbraw/zinc/11/32/73/171113273.db2.gz FBSZIMJMFJFYQG-RXMQYKEDSA-N -1 3 161.226 0.514 10 0 ACAEHM O=C([O-])c1nccn1-c1ccncc1 75852085 171115336 /nfs/dbraw/zinc/11/53/36/171115336.db2.gz HJPVFEOTJYLHMG-UHFFFAOYSA-N -1 3 189.174 0.966 10 0 ACAEHM Nc1ccc(F)cc1[C@@H](N)C(=O)[O-] 76135930 171116752 /nfs/dbraw/zinc/11/67/52/171116752.db2.gz ZCIMNWQNVJSCJY-SSDOTTSWSA-N -1 3 184.170 0.492 10 0 ACAEHM O=C([O-])C[C@@H]1CNCc2occc21 76604866 171118647 /nfs/dbraw/zinc/11/86/47/171118647.db2.gz LVHRACRBSYJHKE-ZCFIWIBFSA-N -1 3 181.191 0.941 10 0 ACAEHM O=C([O-])C[C@H]1CNCc2occc21 76604868 171118693 /nfs/dbraw/zinc/11/86/93/171118693.db2.gz LVHRACRBSYJHKE-LURJTMIESA-N -1 3 181.191 0.941 10 0 ACAEHM O=C([O-])C[C@H]1Cn2cccc2CN1 76603914 171118753 /nfs/dbraw/zinc/11/87/53/171118753.db2.gz JZRFYJLYXINNBA-ZETCQYMHSA-N -1 3 180.207 0.435 10 0 ACAEHM O=C([O-])C[C@@H]1Cn2cccc2CN1 76603917 171118802 /nfs/dbraw/zinc/11/88/02/171118802.db2.gz JZRFYJLYXINNBA-SSDOTTSWSA-N -1 3 180.207 0.435 10 0 ACAEHM NCc1[nH]nc2cc(C(=O)[O-])ccc12 76634867 171119423 /nfs/dbraw/zinc/11/94/23/171119423.db2.gz XLVSGAGPWJGINR-UHFFFAOYSA-N -1 3 191.190 0.720 10 0 ACAEHM NCc1[nH]nc2cccc(C(=O)[O-])c12 76634871 171119640 /nfs/dbraw/zinc/11/96/40/171119640.db2.gz MEWWYZCQWIBBGI-UHFFFAOYSA-N -1 3 191.190 0.720 10 0 ACAEHM NCc1n[nH]c2cccc(C(=O)[O-])c12 76634871 171119641 /nfs/dbraw/zinc/11/96/41/171119641.db2.gz MEWWYZCQWIBBGI-UHFFFAOYSA-N -1 3 191.190 0.720 10 0 ACAEHM NCc1[nH]nc2c(C(=O)[O-])cccc12 76634869 171119697 /nfs/dbraw/zinc/11/96/97/171119697.db2.gz ZTAOUXYCWDJRGJ-UHFFFAOYSA-N -1 3 191.190 0.720 10 0 ACAEHM Cc1ccccc1[C@H](O)[C@@H](N)C(=O)[O-] 82386748 171121577 /nfs/dbraw/zinc/12/15/77/171121577.db2.gz MENPNIBTSBLRHG-BDAKNGLRSA-N -1 3 195.218 0.440 10 0 ACAEHM Cc1ccccc1[C@@H](O)[C@H](N)C(=O)[O-] 82386747 171121700 /nfs/dbraw/zinc/12/17/00/171121700.db2.gz MENPNIBTSBLRHG-DTWKUNHWSA-N -1 3 195.218 0.440 10 0 ACAEHM Cc1ccccc1[C@H](O)[C@H](N)C(=O)[O-] 82386746 171121882 /nfs/dbraw/zinc/12/18/82/171121882.db2.gz MENPNIBTSBLRHG-IUCAKERBSA-N -1 3 195.218 0.440 10 0 ACAEHM Cc1ccccc1[C@@H](O)[C@@H](N)C(=O)[O-] 82386749 171122146 /nfs/dbraw/zinc/12/21/46/171122146.db2.gz MENPNIBTSBLRHG-RKDXNWHRSA-N -1 3 195.218 0.440 10 0 ACAEHM O=c1nc([C@H]2CCCN2)[n-]o1 82564000 171123102 /nfs/dbraw/zinc/12/31/02/171123102.db2.gz NIEOSYMDUYMOSD-SCSAIBSYSA-N -1 3 155.157 0.200 10 0 ACAEHM O=c1nc([C@@H]2CCCN2)[n-]o1 82564001 171123371 /nfs/dbraw/zinc/12/33/71/171123371.db2.gz NIEOSYMDUYMOSD-BYPYZUCNSA-N -1 3 155.157 0.200 10 0 ACAEHM CCCc1ncc(CN)c(=O)[n-]1 82633067 171123809 /nfs/dbraw/zinc/12/38/09/171123809.db2.gz HHSKRLHLGGTUSJ-UHFFFAOYSA-N -1 3 167.212 0.181 10 0 ACAEHM NCc1cc(=O)n(-c2ccccn2)[n-]1 82636365 171123868 /nfs/dbraw/zinc/12/38/68/171123868.db2.gz BSDAEMSWFVMNTO-UHFFFAOYSA-N -1 3 190.206 0.133 10 0 ACAEHM NCc1cc(=O)n(C2CCCC2)[n-]1 82635149 171123981 /nfs/dbraw/zinc/12/39/81/171123981.db2.gz HNWAYTSBBHVRFJ-UHFFFAOYSA-N -1 3 181.239 0.476 10 0 ACAEHM NCc1cc(=O)n(-c2ccncc2)[n-]1 82636366 171124039 /nfs/dbraw/zinc/12/40/39/171124039.db2.gz PYMNUWFSPOTDEK-UHFFFAOYSA-N -1 3 190.206 0.133 10 0 ACAEHM NCc1cc(=O)n(C2CCCCC2)[n-]1 82637496 171124996 /nfs/dbraw/zinc/12/49/96/171124996.db2.gz OMNMHYOJEZSLOQ-UHFFFAOYSA-N -1 3 195.266 0.866 10 0 ACAEHM Oc1[n-]c(C(F)F)nc2nncc1-2 89222525 171133730 /nfs/dbraw/zinc/13/37/30/171133730.db2.gz IPSLRXRWXBGOKE-UHFFFAOYSA-N -1 3 186.121 0.996 10 0 ACAEHM Cc1ccc2[nH]c(=O)n([O-])c2c1 95573101 171136318 /nfs/dbraw/zinc/13/63/18/171136318.db2.gz MMNAVWDZAQBPQQ-UHFFFAOYSA-N -1 3 164.164 0.875 10 0 ACAEHM CN(C)c1cncc([O-])c1 95711982 171137515 /nfs/dbraw/zinc/13/75/15/171137515.db2.gz RIHNDIHPXALAPL-UHFFFAOYSA-N -1 3 138.170 0.853 10 0 ACAEHM NC(=O)c1cc([O-])cc(C=O)c1 95721098 171137625 /nfs/dbraw/zinc/13/76/25/171137625.db2.gz SMQKHBLWZZHFBA-UHFFFAOYSA-N -1 3 165.148 0.304 10 0 ACAEHM NC(=O)c1ccc([O-])cc1C=O 95723825 171137648 /nfs/dbraw/zinc/13/76/48/171137648.db2.gz HIXDEOGEIWQTSC-UHFFFAOYSA-N -1 3 165.148 0.304 10 0 ACAEHM NC(=O)c1cc([O-])ccc1F 95724402 171138134 /nfs/dbraw/zinc/13/81/34/171138134.db2.gz ZIFWWXHVEGTPRE-UHFFFAOYSA-N -1 3 155.128 0.630 10 0 ACAEHM O=Cc1ccc(Cl)c(=O)[n-]1 95761893 171139196 /nfs/dbraw/zinc/13/91/96/171139196.db2.gz NPVSUCPECHJPPN-UHFFFAOYSA-N -1 3 157.556 0.841 10 0 ACAEHM COc1ccc([O-])c(C=O)n1 95762044 171139237 /nfs/dbraw/zinc/13/92/37/171139237.db2.gz KQJQCSXCWPZXPO-UHFFFAOYSA-N -1 3 153.137 0.608 10 0 ACAEHM [O-]c1ccc(O)c2[nH]cnc12 95922829 171140518 /nfs/dbraw/zinc/14/05/18/171140518.db2.gz LCYKFWZACWTNDC-UHFFFAOYSA-N -1 3 150.137 0.974 10 0 ACAEHM O=c1[n-]cnc2ocnc12 95936241 171140715 /nfs/dbraw/zinc/14/07/15/171140715.db2.gz GBSKAFKWRCXGAR-UHFFFAOYSA-N -1 3 137.098 0.323 10 0 ACAEHM O=c1[n-]cnc2c1CC=CN2 100078332 171143566 /nfs/dbraw/zinc/14/35/66/171143566.db2.gz BEMSPAXFDGKJLA-UHFFFAOYSA-N -1 3 149.153 0.252 10 0 ACAEHM CC1OC(=O)C=C1[O-] 100113691 171143751 /nfs/dbraw/zinc/14/37/51/171143751.db2.gz JGAAAWQBYJNOIW-GSVOUGTGSA-N -1 3 114.100 0.374 10 0 ACAEHM O=c1[n-]cnc2c1NCC=N2 100190579 171143967 /nfs/dbraw/zinc/14/39/67/171143967.db2.gz YSCLCDWFRZXKSB-UHFFFAOYSA-N -1 3 150.141 0.310 10 0 ACAEHM O=c1c([O-])c(NC2CCCC2)c1=O 101403935 171145851 /nfs/dbraw/zinc/14/58/51/171145851.db2.gz VKMQOYFZOHYXAW-UHFFFAOYSA-N -1 3 181.191 0.343 10 0 ACAEHM O=c1[n-]c(CNCC2CC2)n[nH]1 42040175 171146817 /nfs/dbraw/zinc/14/68/17/171146817.db2.gz WHQBAIJRXYGSLB-UHFFFAOYSA-N -1 3 168.200 0.010 10 0 ACAEHM O=c1[n-]c(=O)n([C@@H]2C=CCC2)cc1F 104512167 171147928 /nfs/dbraw/zinc/14/79/28/171147928.db2.gz MQBSXWDGYDLVPT-ZCFIWIBFSA-N -1 3 196.181 0.567 10 0 ACAEHM O=c1[n-]c(=O)n([C@H]2C=CCC2)cc1F 104512162 171148081 /nfs/dbraw/zinc/14/80/81/171148081.db2.gz MQBSXWDGYDLVPT-LURJTMIESA-N -1 3 196.181 0.567 10 0 ACAEHM O=c1cc(-c2cc[nH]c2)[nH]c(=O)[n-]1 105389902 171148667 /nfs/dbraw/zinc/14/86/67/171148667.db2.gz AELOSXFQKGORMQ-UHFFFAOYSA-N -1 3 177.163 0.883 10 0 ACAEHM O=c1[n-]oc(O)c1[C@@H]1CCCCN1 105703798 171149369 /nfs/dbraw/zinc/14/93/69/171149369.db2.gz COHDHFOAMUGZFF-YFKPBYRVSA-N -1 3 184.195 0.900 10 0 ACAEHM O=c1[n-]oc(O)c1[C@H]1CCCCN1 105703801 171149406 /nfs/dbraw/zinc/14/94/06/171149406.db2.gz COHDHFOAMUGZFF-RXMQYKEDSA-N -1 3 184.195 0.900 10 0 ACAEHM Cc1ccccc1OC[C@@H](N)C(=O)[O-] 45516867 171153270 /nfs/dbraw/zinc/15/32/70/171153270.db2.gz RFAZJIDYGIFGHO-MRVPVSSYSA-N -1 3 195.218 0.786 10 0 ACAEHM Cc1ccccc1OC[C@H](N)C(=O)[O-] 45516865 171153799 /nfs/dbraw/zinc/15/37/99/171153799.db2.gz RFAZJIDYGIFGHO-QMMMGPOBSA-N -1 3 195.218 0.786 10 0 ACAEHM CN1C(=O)C(=O)c2c([O-])cccc21 115316717 171155152 /nfs/dbraw/zinc/15/51/52/171155152.db2.gz XSDXCJZXYIWMND-UHFFFAOYSA-N -1 3 177.159 0.551 10 0 ACAEHM CN(C)CCOc1ccc(C(=O)[O-])o1 50907732 171156443 /nfs/dbraw/zinc/15/64/43/171156443.db2.gz ICRGIPFZJOVAFZ-UHFFFAOYSA-N -1 3 199.206 0.918 10 0 ACAEHM O=c1ncnc2cc3[n-][nH]cc3cc12 140016785 171159735 /nfs/dbraw/zinc/15/97/35/171159735.db2.gz HKWRXCREMXXOIT-UHFFFAOYSA-N -1 3 186.174 0.799 10 0 ACAEHM CN1CCC[C@@H](OCCC(=O)[O-])C1 8216047 171165329 /nfs/dbraw/zinc/16/53/29/171165329.db2.gz SDXBMWBKKXYXOC-MRVPVSSYSA-N -1 3 187.239 0.572 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2ccncc21 82388943 171168795 /nfs/dbraw/zinc/16/87/95/171168795.db2.gz XVIPOCSREQLUJW-VIFPVBQESA-N -1 3 192.218 0.743 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2nnccc21 82388349 171168901 /nfs/dbraw/zinc/16/89/01/171168901.db2.gz AYVDPSAYYRLGJT-QMMMGPOBSA-N -1 3 193.206 0.138 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2cnccc21 82388944 171168917 /nfs/dbraw/zinc/16/89/17/171168917.db2.gz ZHHAGPRDHKPPLO-VIFPVBQESA-N -1 3 192.218 0.743 10 0 ACAEHM CN1CCc2cc(CC(=O)[O-])[nH]c2C1 82387267 171168979 /nfs/dbraw/zinc/16/89/79/171168979.db2.gz LQLUPKCWXGGRLE-UHFFFAOYSA-N -1 3 194.234 0.630 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2ncncc21 82388366 171168999 /nfs/dbraw/zinc/16/89/99/171168999.db2.gz ATFVNQNGIVMXNR-QMMMGPOBSA-N -1 3 193.206 0.138 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2cncnc21 82388363 171169203 /nfs/dbraw/zinc/16/92/03/171169203.db2.gz JHBNTGOIWFKSER-ZETCQYMHSA-N -1 3 193.206 0.138 10 0 ACAEHM O=c1[n-]occ1[C@@H]1CSCCN1 82392255 171169453 /nfs/dbraw/zinc/16/94/53/171169453.db2.gz GRUODRQGMSRZNQ-LURJTMIESA-N -1 3 186.236 0.758 10 0 ACAEHM NCc1cc(=O)n(-c2cccnc2)[n-]1 82390531 171169464 /nfs/dbraw/zinc/16/94/64/171169464.db2.gz NMOSBYNUHUFJRC-UHFFFAOYSA-N -1 3 190.206 0.133 10 0 ACAEHM O=c1[n-]occ1[C@H]1CSCCN1 82392256 171169588 /nfs/dbraw/zinc/16/95/88/171169588.db2.gz GRUODRQGMSRZNQ-ZCFIWIBFSA-N -1 3 186.236 0.758 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2occc21 82396135 171170019 /nfs/dbraw/zinc/17/00/19/171170019.db2.gz YDRWUMJKJMLERF-ZETCQYMHSA-N -1 3 181.191 0.941 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2nc[nH]c21 82396086 171170334 /nfs/dbraw/zinc/17/03/34/171170334.db2.gz BZMDXJUESXQPQN-LURJTMIESA-N -1 3 181.195 0.071 10 0 ACAEHM O=C([O-])c1ncn2c1CNCCC2 82396096 171170402 /nfs/dbraw/zinc/17/04/02/171170402.db2.gz ZGNNIAXGQQUWBM-UHFFFAOYSA-N -1 3 181.195 0.075 10 0 ACAEHM O=c1[nH][n-]cc1[C@H]1CSCCN1 82392717 171170455 /nfs/dbraw/zinc/17/04/55/171170455.db2.gz QRJJTGOBRFKESS-ZCFIWIBFSA-N -1 3 185.252 0.493 10 0 ACAEHM O=c1[nH][n-]cc1[C@@H]1CSCCN1 82392716 171170462 /nfs/dbraw/zinc/17/04/62/171170462.db2.gz QRJJTGOBRFKESS-LURJTMIESA-N -1 3 185.252 0.493 10 0 ACAEHM CN1CCc2cc(C(=O)[O-])[nH]c2C1 82396566 171170946 /nfs/dbraw/zinc/17/09/46/171170946.db2.gz PDYJJTXHXRNHRE-UHFFFAOYSA-N -1 3 180.207 0.701 10 0 ACAEHM CN1CCc2[nH]c(C(=O)[O-])cc2C1 82396567 171170976 /nfs/dbraw/zinc/17/09/76/171170976.db2.gz KSMCIELEJHSSCG-UHFFFAOYSA-N -1 3 180.207 0.701 10 0 ACAEHM O=C([O-])c1ccc2n1CCNC2 82403141 171171705 /nfs/dbraw/zinc/17/17/05/171171705.db2.gz YRALJEFFZXHYKO-UHFFFAOYSA-N -1 3 166.180 0.290 10 0 ACAEHM O=C([O-])c1occ2c1CNC2 82407520 171171727 /nfs/dbraw/zinc/17/17/27/171171727.db2.gz FKYMNMGXDXIFFK-UHFFFAOYSA-N -1 3 153.137 0.581 10 0 ACAEHM O=C([O-])c1[nH]cc2c1CNC2 82407824 171172207 /nfs/dbraw/zinc/17/22/07/171172207.db2.gz NZUBIIXMGDHGOI-UHFFFAOYSA-N -1 3 152.153 0.316 10 0 ACAEHM NCc1[nH]ccc1CC(=O)[O-] 199916222 171172818 /nfs/dbraw/zinc/17/28/18/171172818.db2.gz VRKOQICTXVXXDC-UHFFFAOYSA-N -1 3 154.169 0.101 10 0 ACAEHM CC(=O)Nc1c([O-])cc(C)oc1=O 199694727 171173122 /nfs/dbraw/zinc/17/31/22/171173122.db2.gz PNIVCUCEDOPESD-UHFFFAOYSA-N -1 3 183.163 0.612 10 0 ACAEHM O=c1[n-]nc(-c2cncnc2)o1 38538382 171174925 /nfs/dbraw/zinc/17/49/25/171174925.db2.gz YNTJLXURVAFVGH-UHFFFAOYSA-N -1 3 164.124 0.232 10 0 ACAEHM O=C([O-])c1nccc2c1CNC2 82850849 171176729 /nfs/dbraw/zinc/17/67/29/171176729.db2.gz IATOELSCHFSYBX-UHFFFAOYSA-N -1 3 164.164 0.383 10 0 ACAEHM NCC(=O)c1nc2ccccc2[n-]1 82868410 171176778 /nfs/dbraw/zinc/17/67/78/171176778.db2.gz SXCQGCDESROKLN-UHFFFAOYSA-N -1 3 175.191 0.704 10 0 ACAEHM CC(C)(C)C(=O)CNCCC(=O)[O-] 21952083 171181880 /nfs/dbraw/zinc/18/18/80/171181880.db2.gz PNEMGTMPTHHCJA-UHFFFAOYSA-N -1 3 187.239 0.666 10 0 ACAEHM [S-]c1cnn2c1OCC2 95095598 171185549 /nfs/dbraw/zinc/18/55/49/171185549.db2.gz DBSZDPGZBNDLQP-UHFFFAOYSA-N -1 3 142.183 0.564 10 0 ACAEHM N[C@H]1C[C@@H](CC(=O)[O-])CCO1 149101202 344062347 /nfs/dbraw/zinc/06/23/47/344062347.db2.gz CABYYWOZFJDGCS-NTSWFWBYSA-N -1 3 159.185 0.173 10 0 ACAEHM O=c1nc(-n2cccn2)c(F)c[n-]1 253573021 171187143 /nfs/dbraw/zinc/18/71/43/171187143.db2.gz QXJJCUFKCQEXLL-UHFFFAOYSA-N -1 3 180.142 0.507 10 0 ACAEHM O=c1nc(-n2ccnc2)c(F)c[n-]1 253578951 171187424 /nfs/dbraw/zinc/18/74/24/171187424.db2.gz YZHSVCOEQZRKAL-UHFFFAOYSA-N -1 3 180.142 0.507 10 0 ACAEHM O=c1nc(NC2CC2)c(F)c[n-]1 253561454 171187464 /nfs/dbraw/zinc/18/74/64/171187464.db2.gz CDEDJCLORJZHLQ-UHFFFAOYSA-N -1 3 169.159 0.896 10 0 ACAEHM O=c1nc(N2CCCC2)c(F)c[n-]1 253570171 171187638 /nfs/dbraw/zinc/18/76/38/171187638.db2.gz NGPLVICGOSMBMB-UHFFFAOYSA-N -1 3 183.186 0.922 10 0 ACAEHM Cc1ccc2nc(=O)[n-]c(N)c2c1 90396920 171188225 /nfs/dbraw/zinc/18/82/25/171188225.db2.gz UZWGTGBYZQKTPU-UHFFFAOYSA-N -1 3 175.191 0.814 10 0 ACAEHM CN(C)[C@@H](C(=O)[O-])c1ccc[nH]1 77262721 171196391 /nfs/dbraw/zinc/19/63/91/171196391.db2.gz IWEVGMFYRWHUIP-SSDOTTSWSA-N -1 3 168.196 0.702 10 0 ACAEHM Nc1[nH][n-]c(=O)c1Cc1ccccn1 77275006 171196447 /nfs/dbraw/zinc/19/64/47/171196447.db2.gz XYZCYFFROGUAPS-UHFFFAOYSA-N -1 3 190.206 0.683 10 0 ACAEHM S=c1c2c(nc3[n-]cnn13)CCC2 18038018 171213030 /nfs/dbraw/zinc/21/30/30/171213030.db2.gz OSCFGEHQIKEFAD-UHFFFAOYSA-N -1 3 192.247 0.902 10 0 ACAEHM C=Cc1c(CO)cnc(CO)c1[O-] 169324250 171214303 /nfs/dbraw/zinc/21/43/03/171214303.db2.gz YUYGMLZNIXDWMA-UHFFFAOYSA-N -1 3 181.191 0.415 10 0 ACAEHM O=c1[n-][nH]c(=O)c2cscc12 26506626 171216151 /nfs/dbraw/zinc/21/61/51/171216151.db2.gz XUVKYPYBNMOIJI-UHFFFAOYSA-N -1 3 168.177 0.690 10 0 ACAEHM CC1OC(=O)C=C1[O-] 100113695 171216168 /nfs/dbraw/zinc/21/61/68/171216168.db2.gz JGAAAWQBYJNOIW-VKHMYHEASA-N -1 3 114.100 0.374 10 0 ACAEHM CNc1ccc(C(N)=O)c([O-])c1 34016834 171216957 /nfs/dbraw/zinc/21/69/57/171216957.db2.gz FXKDXYORFSBPDL-UHFFFAOYSA-N -1 3 166.180 0.533 10 0 ACAEHM CC(=O)Nc1cc(Cl)n[n-]c1=O 197034974 171219037 /nfs/dbraw/zinc/21/90/37/171219037.db2.gz ZDEFSKDYTNDZMT-UHFFFAOYSA-N -1 3 187.586 0.382 10 0 ACAEHM O=c1[n-]c(=O)c2c(o1)CCCN2 3620351 171220744 /nfs/dbraw/zinc/22/07/44/171220744.db2.gz WVWCUJZTIBLKPL-UHFFFAOYSA-N -1 3 168.152 0.099 10 0 ACAEHM O=c1[n-][nH]c(=O)c2ccccc12 5187683 171221518 /nfs/dbraw/zinc/22/15/18/171221518.db2.gz JNQUJPBFSQETPT-WDSKDSINSA-N -1 3 162.148 0.864 10 0 ACAEHM O=c1[n-]c(=O)n([C@@H]2CC=CO2)cc1F 5327895 171221552 /nfs/dbraw/zinc/22/15/52/171221552.db2.gz PDLPZZHYCMXDCF-LURJTMIESA-N -1 3 198.153 0.108 10 0 ACAEHM O=c1[n-][nH]c(=O)c2ccccc12 5187655 171221746 /nfs/dbraw/zinc/22/17/46/171221746.db2.gz JNQUJPBFSQETPT-PHDIDXHHSA-N -1 3 162.148 0.864 10 0 ACAEHM O=c1[n-][nH]c(=O)c2ccccc12 5187658 171222062 /nfs/dbraw/zinc/22/20/62/171222062.db2.gz JNQUJPBFSQETPT-OLQVQODUSA-N -1 3 162.148 0.864 10 0 ACAEHM O=C1O[C@H](O)c2cc([O-])ccc21 82703139 171222465 /nfs/dbraw/zinc/22/24/65/171222465.db2.gz KSUNYPQIWWHYLK-QMMMGPOBSA-N -1 3 166.132 0.554 10 0 ACAEHM O=C1O[C@H](O)c2c(O)cc([O-])cc21 82703142 171222640 /nfs/dbraw/zinc/22/26/40/171222640.db2.gz HNTPTUSYOBTYTA-QMMMGPOBSA-N -1 3 182.131 0.259 10 0 ACAEHM O=C1O[C@@H](O)c2cc([O-])ccc21 82703138 171222688 /nfs/dbraw/zinc/22/26/88/171222688.db2.gz KSUNYPQIWWHYLK-MRVPVSSYSA-N -1 3 166.132 0.554 10 0 ACAEHM O=C1O[C@@H](O)c2c(O)cc([O-])cc21 82703143 171222725 /nfs/dbraw/zinc/22/27/25/171222725.db2.gz HNTPTUSYOBTYTA-MRVPVSSYSA-N -1 3 182.131 0.259 10 0 ACAEHM NC(=S)c1cncc([O-])c1 83339596 171222959 /nfs/dbraw/zinc/22/29/59/171222959.db2.gz NWWLZQHTPZSAIX-UHFFFAOYSA-N -1 3 154.194 0.421 10 0 ACAEHM O=C1N=CNC1=Cc1ccc([O-])cc1 88263569 171223168 /nfs/dbraw/zinc/22/31/68/171223168.db2.gz ZMVOPQRTIGXZKI-UITAMQMPSA-N -1 3 188.186 0.891 10 0 ACAEHM [O-][N+]([O-])=Nc1nncs1 32151939 171225652 /nfs/dbraw/zinc/22/56/52/171225652.db2.gz CCPANCYSEDJEPB-UHFFFAOYSA-N -1 3 146.131 0.142 10 0 ACAEHM CN(C)c1nc(=S)[nH]c(=S)[n-]1 34627557 171226087 /nfs/dbraw/zinc/22/60/87/171226087.db2.gz RTKOEICSBRVMIY-UHFFFAOYSA-N -1 3 188.281 0.889 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](C[C@H]2C=CCCC2)N1 205311690 171226639 /nfs/dbraw/zinc/22/66/39/171226639.db2.gz XHCRKXLKTNIPKL-JGVFFNPUSA-N -1 3 194.234 0.941 10 0 ACAEHM O=C1[N-]C(=O)[C@H](C[C@@H]2C=CCCC2)N1 205311731 171226717 /nfs/dbraw/zinc/22/67/17/171226717.db2.gz XHCRKXLKTNIPKL-SFYZADRCSA-N -1 3 194.234 0.941 10 0 ACAEHM O=C1[N-]C(=O)[C@H](C[C@H]2C=CCCC2)N1 205311719 171226784 /nfs/dbraw/zinc/22/67/84/171226784.db2.gz XHCRKXLKTNIPKL-YUMQZZPRSA-N -1 3 194.234 0.941 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](C[C@@H]2C=CCCC2)N1 205311706 171226802 /nfs/dbraw/zinc/22/68/02/171226802.db2.gz XHCRKXLKTNIPKL-HTQZYQBOSA-N -1 3 194.234 0.941 10 0 ACAEHM C[C@@H]1CC[C@@H](CN2CC(C(=O)[O-])C2)O1 150159722 344077756 /nfs/dbraw/zinc/07/77/56/344077756.db2.gz DTETYDJEVMKJDJ-APPZFPTMSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@@H]1C[C@@H]1n1c(CO)n[n-]c1=S 155649965 344080400 /nfs/dbraw/zinc/08/04/00/344080400.db2.gz MEROIUSXNPGVJV-UHNVWZDZSA-N -1 3 185.252 0.640 10 0 ACAEHM Cc1[n-]n(-c2cnccn2)c(=O)c1N 156565408 344091023 /nfs/dbraw/zinc/09/10/23/344091023.db2.gz XHZANYMYKGWBKV-UHFFFAOYSA-N -1 3 191.194 0.259 10 0 ACAEHM Cc1[n-]n(-c2ncccn2)c(=O)c1N 156553591 344091066 /nfs/dbraw/zinc/09/10/66/344091066.db2.gz QYDHQZLKOYWATN-UHFFFAOYSA-N -1 3 191.194 0.259 10 0 ACAEHM Clc1noc(-c2cnn[n-]2)n1 156590845 344091617 /nfs/dbraw/zinc/09/16/17/344091617.db2.gz PLVZUNLEMQDYON-UHFFFAOYSA-N -1 3 171.547 0.508 10 0 ACAEHM Clc1noc(-c2c[n-]nn2)n1 156590845 344091618 /nfs/dbraw/zinc/09/16/18/344091618.db2.gz PLVZUNLEMQDYON-UHFFFAOYSA-N -1 3 171.547 0.508 10 0 ACAEHM CN(C)CCn1[n-]ccc1=O 157080231 344100539 /nfs/dbraw/zinc/10/05/39/344100539.db2.gz ZYYVYIGFESQSHH-UHFFFAOYSA-N -1 3 155.201 0.150 10 0 ACAEHM CC1(C)C(=O)[N-]C(=O)N(C2CC2)C1=O 159063156 344138163 /nfs/dbraw/zinc/13/81/63/344138163.db2.gz ZSDWYNDAYZQYSK-UHFFFAOYSA-N -1 3 196.206 0.253 10 0 ACAEHM CCCN1C(=O)[N-]C(=O)C2(CC2)C1=O 159065712 344138200 /nfs/dbraw/zinc/13/82/00/344138200.db2.gz HCUVRBGUSSBEQD-UHFFFAOYSA-N -1 3 196.206 0.255 10 0 ACAEHM CC[C@](N)(C(=O)[O-])c1ccc(F)cn1 158797800 344132932 /nfs/dbraw/zinc/13/29/32/344132932.db2.gz STJWOECCWZGWHW-SECBINFHSA-N -1 3 198.197 0.869 10 0 ACAEHM Cc1csc([C@@H]2NC(=O)[N-]C2=O)n1 159551553 344147988 /nfs/dbraw/zinc/14/79/88/344147988.db2.gz DKHOHGWBMBYBTK-SCSAIBSYSA-N -1 3 197.219 0.332 10 0 ACAEHM Cc1c(Cl)[n-]c(=O)n(C)c1=O 160820617 344178300 /nfs/dbraw/zinc/17/83/00/344178300.db2.gz IVALVSGKCUAHBB-UHFFFAOYSA-N -1 3 174.587 0.035 10 0 ACAEHM CC(C)Nc1cc(=O)[n-]cn1 165164731 344259042 /nfs/dbraw/zinc/25/90/42/344259042.db2.gz RVJKUCTUDOPUBQ-UHFFFAOYSA-N -1 3 153.185 0.590 10 0 ACAEHM COC(=O)CNc1cc(=O)[n-]c(C)n1 165174294 344259567 /nfs/dbraw/zinc/25/95/67/344259567.db2.gz IAVYJNNJXNGXFU-UHFFFAOYSA-N -1 3 197.194 0.076 10 0 ACAEHM Cc1nc(NC2CC(O)C2)cc(=O)[n-]1 165298479 344261357 /nfs/dbraw/zinc/26/13/57/344261357.db2.gz DSFUYJXMEGRWHQ-UHFFFAOYSA-N -1 3 195.222 0.426 10 0 ACAEHM CC(C)[C@@H](O)CNc1cc(=O)[n-]cn1 165333753 344262180 /nfs/dbraw/zinc/26/21/80/344262180.db2.gz OPYRWHBXSVEPKR-ZETCQYMHSA-N -1 3 197.238 0.199 10 0 ACAEHM CC(C)[C@H](O)CNc1cc(=O)[n-]cn1 165333637 344262374 /nfs/dbraw/zinc/26/23/74/344262374.db2.gz OPYRWHBXSVEPKR-SSDOTTSWSA-N -1 3 197.238 0.199 10 0 ACAEHM CCN(C)c1cc(=O)[n-]c(C)n1 165381290 344262969 /nfs/dbraw/zinc/26/29/69/344262969.db2.gz XEYIYXPXLHJZKB-UHFFFAOYSA-N -1 3 167.212 0.947 10 0 ACAEHM CCC[C@@H](C)Nc1nc[n-]c(=O)c1N 165708304 344267734 /nfs/dbraw/zinc/26/77/34/344267734.db2.gz DMDBNAOKYOMLFG-ZCFIWIBFSA-N -1 3 196.254 0.953 10 0 ACAEHM C[C@H]1C[C@H]1CN1CC(=O)[N-]C1=O 167362953 344303606 /nfs/dbraw/zinc/30/36/06/344303606.db2.gz SNCPUABNLBKWKX-WDSKDSINSA-N -1 3 168.196 0.194 10 0 ACAEHM Cn1ccnc1NCC1(C(=O)[O-])CC1 168602194 344333593 /nfs/dbraw/zinc/33/35/93/344333593.db2.gz GXDSMKDLCQIBHP-UHFFFAOYSA-N -1 3 195.222 0.697 10 0 ACAEHM CCOC(=O)c1cncc(=O)[n-]1 169725074 344351277 /nfs/dbraw/zinc/35/12/77/344351277.db2.gz QLMLSBZFFOQIPE-UHFFFAOYSA-N -1 3 168.152 0.359 10 0 ACAEHM CCc1sc(N)nc1[O-] 169730112 344351758 /nfs/dbraw/zinc/35/17/58/344351758.db2.gz XTAVWWMRYMZGNY-UHFFFAOYSA-N -1 3 144.199 0.993 10 0 ACAEHM CC[C@]1(c2nc(=O)[n-][n-]2)CCC[NH2+]1 215625754 344390812 /nfs/dbraw/zinc/39/08/12/344390812.db2.gz JYMHGTZWESSJAD-MRVPVSSYSA-N -1 3 182.227 0.087 10 0 ACAEHM O=C([O-])[C@@H]1CN(C2CC2)CCS1 216074622 344394665 /nfs/dbraw/zinc/39/46/65/344394665.db2.gz OXWFWKDWUXJVOW-ZETCQYMHSA-N -1 3 187.264 0.651 10 0 ACAEHM O=c1[n-]ncc2cncc(Cl)c12 219837722 344428254 /nfs/dbraw/zinc/42/82/54/344428254.db2.gz YUWKUSUNIGFYGF-UHFFFAOYSA-N -1 3 181.582 0.972 10 0 ACAEHM CO[C@@H]1CCC[C@@]2(C1)NC(=O)[N-]C2=O 221128646 344438223 /nfs/dbraw/zinc/43/82/23/344438223.db2.gz FBXBDMDMHVJEOL-MUWHJKNJSA-N -1 3 198.222 0.154 10 0 ACAEHM Cc1ccc([O-])c2nc[nH]c(=O)c12 221819418 344446286 /nfs/dbraw/zinc/44/62/86/344446286.db2.gz SCQAZICNKQCKAO-UHFFFAOYSA-N -1 3 176.175 0.937 10 0 ACAEHM C[C@H]1COCCN1[C@H](C)CC(=O)[O-] 223154218 344457636 /nfs/dbraw/zinc/45/76/36/344457636.db2.gz VLIUTESNTYQYIB-SFYZADRCSA-N -1 3 187.239 0.570 10 0 ACAEHM CNCc1occc1C(=O)[O-] 225495647 344482136 /nfs/dbraw/zinc/48/21/36/344482136.db2.gz DDDVPEZUNUFCTJ-UHFFFAOYSA-N -1 3 155.153 0.697 10 0 ACAEHM CC1(n2c(CO)n[n-]c2=S)CC1 228892708 344574202 /nfs/dbraw/zinc/57/42/02/344574202.db2.gz WCJBOBDEXFJDFT-UHFFFAOYSA-N -1 3 185.252 0.568 10 0 ACAEHM CC[C@H](C(=O)[O-])N1CCC(=O)[C@@H](C)C1 229505413 344598908 /nfs/dbraw/zinc/59/89/08/344598908.db2.gz IFMYSERUSJBBAW-JGVFFNPUSA-N -1 3 199.250 0.761 10 0 ACAEHM CC[C@@H](C(=O)[O-])N1CCC(=O)[C@@H](C)C1 229505423 344598962 /nfs/dbraw/zinc/59/89/62/344598962.db2.gz IFMYSERUSJBBAW-YUMQZZPRSA-N -1 3 199.250 0.761 10 0 ACAEHM O=C(NCc1cc[nH]c1)c1c[n-]nn1 231725667 344658242 /nfs/dbraw/zinc/65/82/42/344658242.db2.gz GUNWACGHLUOSTQ-UHFFFAOYSA-N -1 3 191.194 0.063 10 0 ACAEHM CC(=O)[N-]C(=O)c1cncc(Cl)n1 232554769 344682002 /nfs/dbraw/zinc/68/20/02/344682002.db2.gz ZXSZQFJUZDDRSR-UHFFFAOYSA-N -1 3 199.597 0.406 10 0 ACAEHM CC1(C)C[C@H]1c1nc([O-])cc(=O)[nH]1 232824612 344693159 /nfs/dbraw/zinc/69/31/59/344693159.db2.gz GPHXLWMMHBBANF-YFKPBYRVSA-N -1 3 180.207 0.989 10 0 ACAEHM CC1(C)C[C@@H]1CN1CC(=O)[N-]C1=O 232864652 344695721 /nfs/dbraw/zinc/69/57/21/344695721.db2.gz OSNBDDTZIHFGKT-ZCFIWIBFSA-N -1 3 182.223 0.584 10 0 ACAEHM CC[C@@H]1C[C@@H]1N1CC(=O)[N-]C1=O 233928991 344707602 /nfs/dbraw/zinc/70/76/02/344707602.db2.gz JGHPYEPURRVWIY-RITPCOANSA-N -1 3 168.196 0.337 10 0 ACAEHM CC[C@H]1C[C@@H]1N1CC(=O)[N-]C1=O 234062150 344711489 /nfs/dbraw/zinc/71/14/89/344711489.db2.gz JGHPYEPURRVWIY-WDSKDSINSA-N -1 3 168.196 0.337 10 0 ACAEHM CN1CCCC[C@@H]1CN/C=C/C(=O)[O-] 234323737 344717558 /nfs/dbraw/zinc/71/75/58/344717558.db2.gz QKDRNONDJCUKOD-VUHVRTRXSA-N -1 3 198.266 0.659 10 0 ACAEHM CC(=O)[C@@H](C)[N-]C(=O)C(F)F 235208822 344735442 /nfs/dbraw/zinc/73/54/42/344735442.db2.gz SCTAQSRUIUOXIH-GSVOUGTGSA-N -1 3 165.139 0.345 10 0 ACAEHM Cc1noc([N-]C(C)(C)[C@@H](C)O)n1 235227153 344736554 /nfs/dbraw/zinc/73/65/54/344736554.db2.gz LXTOJICARYHLTJ-RXMQYKEDSA-N -1 3 185.227 0.949 10 0 ACAEHM Cc1noc([N-][C@H]2CCO[C@H]2C)n1 235351592 344744950 /nfs/dbraw/zinc/74/49/50/344744950.db2.gz BCHYOENEBISJBK-FSPLSTOPSA-N -1 3 183.211 0.967 10 0 ACAEHM C[C@]1([N-]c2nnc(CN)o2)CCOC1 235766127 344765988 /nfs/dbraw/zinc/76/59/88/344765988.db2.gz CBVWSXFHERMOMB-QMMMGPOBSA-N -1 3 198.226 0.119 10 0 ACAEHM Cc1nccnc1[C@@](C)(N)CC(=O)[O-] 235822515 344768227 /nfs/dbraw/zinc/76/82/27/344768227.db2.gz PLJFRIGNHDSCSE-VIFPVBQESA-N -1 3 195.222 0.434 10 0 ACAEHM Cc1nc(OC2COC2)cc(=O)[n-]1 235934494 344770050 /nfs/dbraw/zinc/77/00/50/344770050.db2.gz WTVMMEJGVBJQQN-UHFFFAOYSA-N -1 3 182.179 0.268 10 0 ACAEHM Cc1n[n-]c(-c2c[nH]ccc2=O)n1 235931644 344770109 /nfs/dbraw/zinc/77/01/09/344770109.db2.gz HQJXGJTZHXOUMV-UHFFFAOYSA-N -1 3 176.179 0.468 10 0 ACAEHM Cc1nnc(-c2c[nH]ccc2=O)[n-]1 235931644 344770110 /nfs/dbraw/zinc/77/01/10/344770110.db2.gz HQJXGJTZHXOUMV-UHFFFAOYSA-N -1 3 176.179 0.468 10 0 ACAEHM Cc1nc(-c2c[nH]ccc2=O)n[n-]1 235931644 344770111 /nfs/dbraw/zinc/77/01/11/344770111.db2.gz HQJXGJTZHXOUMV-UHFFFAOYSA-N -1 3 176.179 0.468 10 0 ACAEHM N#C[N-]C(=O)c1cnccc1Cl 236044126 344771719 /nfs/dbraw/zinc/77/17/19/344771719.db2.gz YYMBXDHOPNPRBY-UHFFFAOYSA-N -1 3 181.582 0.946 10 0 ACAEHM Cn1cc(-c2cnc[n-]c2=O)cn1 236101845 344774085 /nfs/dbraw/zinc/77/40/85/344774085.db2.gz LZNWOELIXMLFKK-UHFFFAOYSA-N -1 3 176.179 0.170 10 0 ACAEHM Cn1cncc1-c1nn(C)c(=S)[n-]1 236099835 344774182 /nfs/dbraw/zinc/77/41/82/344774182.db2.gz YDCGKPMZBBEVCV-UHFFFAOYSA-N -1 3 195.251 0.504 10 0 ACAEHM N#C[N-]C(=O)c1ccnc(F)c1 236176808 344776699 /nfs/dbraw/zinc/77/66/99/344776699.db2.gz BHMXYWXKQFREQE-UHFFFAOYSA-N -1 3 165.127 0.432 10 0 ACAEHM O=c1ccc(-c2n[n-]c(=S)o2)c[nH]1 236609847 344790571 /nfs/dbraw/zinc/79/05/71/344790571.db2.gz FAXTXQHCKGLXND-UHFFFAOYSA-N -1 3 195.203 0.714 10 0 ACAEHM COc1ccnc(F)c1[O-] 238384835 344804225 /nfs/dbraw/zinc/80/42/25/344804225.db2.gz MAEQSZWLJMOPIE-UHFFFAOYSA-N -1 3 143.117 0.935 10 0 ACAEHM O=C1[N-]OC[C@H]1NCc1ccccc1 238649705 344817058 /nfs/dbraw/zinc/81/70/58/344817058.db2.gz BZFNXLUFCYWVHM-SECBINFHSA-N -1 3 192.218 0.206 10 0 ACAEHM C=C(NN)c1ccccc1[O-] 238653090 344817064 /nfs/dbraw/zinc/81/70/64/344817064.db2.gz RJMKMIHQQDUNBV-UHFFFAOYSA-N -1 3 150.181 0.826 10 0 ACAEHM O=C1[N-]OC[C@@H]1NCc1ccccc1 238649639 344817085 /nfs/dbraw/zinc/81/70/85/344817085.db2.gz BZFNXLUFCYWVHM-VIFPVBQESA-N -1 3 192.218 0.206 10 0 ACAEHM O=c1ccc(F)c(CO)[n-]1 238653970 344817115 /nfs/dbraw/zinc/81/71/15/344817115.db2.gz SDBHBOOWMNOYOJ-UHFFFAOYSA-N -1 3 143.117 0.419 10 0 ACAEHM [O-]c1cnc(Cl)cc1CO 238720618 344821488 /nfs/dbraw/zinc/82/14/88/344821488.db2.gz PHWQYFYKEOVAPW-UHFFFAOYSA-N -1 3 159.572 0.933 10 0 ACAEHM Cc1cccnc1[N-]S(N)(=O)=O 244409321 344825891 /nfs/dbraw/zinc/82/58/91/344825891.db2.gz YPACWPKQSKTLPV-UHFFFAOYSA-N -1 3 187.224 0.005 10 0 ACAEHM Nc1cc(F)cc2c([O-])coc12 238684594 344819032 /nfs/dbraw/zinc/81/90/32/344819032.db2.gz SRSBWOPEDITJGJ-UHFFFAOYSA-N -1 3 167.139 0.983 10 0 ACAEHM C[C@H](C1CC1)N1CCOC[C@H]1C(=O)[O-] 251491760 344855235 /nfs/dbraw/zinc/85/52/35/344855235.db2.gz GRBIYFMMYSBJRA-APPZFPTMSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@@H]1CN(/C=C/C(=O)[O-])CC[C@H]1O 253192391 344930765 /nfs/dbraw/zinc/93/07/65/344930765.db2.gz NKVQCHJRJYJFGP-LFHXBRCSSA-N -1 3 185.223 0.287 10 0 ACAEHM CC[C@]1(C)CN[C@@H](C(=O)[O-])[C@H](C)O1 253350051 344933823 /nfs/dbraw/zinc/93/38/23/344933823.db2.gz ZWYXIUQJDPAANJ-LKEWCRSYSA-N -1 3 187.239 0.617 10 0 ACAEHM C[C@H]1Sc2nc[n-]c(=O)c2[C@@H]1N 257351702 344941619 /nfs/dbraw/zinc/94/16/19/344941619.db2.gz GQOXCVICABBMCT-NQXXGFSBSA-N -1 3 183.236 0.676 10 0 ACAEHM CCn1nncc1-c1n[n-]c(=O)s1 300796165 344999352 /nfs/dbraw/zinc/99/93/52/344999352.db2.gz CIWYZQPSFVISSN-UHFFFAOYSA-N -1 3 197.223 0.110 10 0 ACAEHM N#C[N-]C(=O)[C@H]1CCCCCCN1 301018746 345027092 /nfs/dbraw/zinc/02/70/92/345027092.db2.gz NBPZAJNHPMYWCG-MRVPVSSYSA-N -1 3 181.239 0.506 10 0 ACAEHM [O-]C(=NOCCO)Nc1ccco1 306158217 345048195 /nfs/dbraw/zinc/04/81/95/345048195.db2.gz DSFOLLGJNJCLIE-UHFFFAOYSA-N -1 3 186.167 0.325 10 0 ACAEHM CCc1nc(C=O)cc(=O)[n-]1 306339668 345214829 /nfs/dbraw/zinc/21/48/29/345214829.db2.gz VUKXTLOCVSEKPZ-UHFFFAOYSA-N -1 3 152.153 0.557 10 0 ACAEHM O=C(OC1CC1)c1cn[n-]c1 306385820 345250917 /nfs/dbraw/zinc/25/09/17/345250917.db2.gz RRQORZBFYNYDMR-UHFFFAOYSA-N -1 3 152.153 0.729 10 0 ACAEHM CON=C([O-])OC1CCC1 306484589 345354195 /nfs/dbraw/zinc/35/41/95/345354195.db2.gz GJGGHUWAXHHRFL-UHFFFAOYSA-N -1 3 145.158 0.827 10 0 ACAEHM C[C@H](N1CC(=O)[N-]C1=O)C(C)(F)F 306520175 345391382 /nfs/dbraw/zinc/39/13/82/345391382.db2.gz KCDLAMNGOOAVLV-BYPYZUCNSA-N -1 3 192.165 0.582 10 0 ACAEHM COC[C@@H](C)Nc1cc(=O)[n-]c(=O)[nH]1 306612214 345486019 /nfs/dbraw/zinc/48/60/19/345486019.db2.gz ICZNSFFEYZEOBQ-RXMQYKEDSA-N -1 3 199.210 0.335 10 0 ACAEHM Cc1nn(C)cc1-c1cnc[n-]c1=O 306708962 345562431 /nfs/dbraw/zinc/56/24/31/345562431.db2.gz ONUPPXZFXFJNEQ-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM Cc1ncc(-c2cnc[n-]c2=O)n1C 306738793 345585209 /nfs/dbraw/zinc/58/52/09/345585209.db2.gz AQNKWTZCUCBWDS-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM C[C@H](C(F)F)N1CC(=O)[N-]C1=O 307011929 345751621 /nfs/dbraw/zinc/75/16/21/345751621.db2.gz KKOPQMHTIIADLI-GSVOUGTGSA-N -1 3 178.138 0.192 10 0 ACAEHM C[C@H](NC(=O)c1c[n-]nn1)C(F)F 307024694 345761101 /nfs/dbraw/zinc/76/11/01/345761101.db2.gz WMKQMQDZEJFWMM-VKHMYHEASA-N -1 3 190.153 0.188 10 0 ACAEHM CNC1(c2n[nH]c(=O)[n-]2)CCCC1 307185048 345873095 /nfs/dbraw/zinc/87/30/95/345873095.db2.gz GWGGTCLEPQGYBZ-UHFFFAOYSA-N -1 3 182.227 0.087 10 0 ACAEHM O=C([O-])/C=C/N1CC=CCC1 307210661 345894252 /nfs/dbraw/zinc/89/42/52/345894252.db2.gz MQSYPLXMKNLZOH-QPJJXVBHSA-N -1 3 153.181 0.847 10 0 ACAEHM O=C(c1cnn[n-]1)C(F)F 307187919 345874951 /nfs/dbraw/zinc/87/49/51/345874951.db2.gz ANRVIESVWVIIBQ-UHFFFAOYSA-N -1 3 147.084 0.253 10 0 ACAEHM CCN(C)Cc1n[n-]c(=O)s1 307255998 345927447 /nfs/dbraw/zinc/92/74/47/345927447.db2.gz DMKLXVBNDYBTAT-UHFFFAOYSA-N -1 3 173.241 0.283 10 0 ACAEHM CC[C@@H](C1CC1)N1CC(=O)[N-]C1=O 307281479 345945179 /nfs/dbraw/zinc/94/51/79/345945179.db2.gz JZLLLHLJSIBWIU-ZETCQYMHSA-N -1 3 182.223 0.727 10 0 ACAEHM Oc1csc(-c2ncn[n-]2)n1 307300637 345955503 /nfs/dbraw/zinc/95/55/03/345955503.db2.gz SLWVVCFFAMGCAM-UHFFFAOYSA-N -1 3 168.181 0.634 10 0 ACAEHM Cn1cc(C2CC(=O)C=C([O-])C2)nn1 307310824 345963085 /nfs/dbraw/zinc/96/30/85/345963085.db2.gz YVSLUZHBCGFIKD-UHFFFAOYSA-N -1 3 193.206 0.221 10 0 ACAEHM Cc1sccc1[C@H]1NC(=O)[N-]C1=O 307422636 346032631 /nfs/dbraw/zinc/03/26/31/346032631.db2.gz SUDNGCZNNLLOAS-ZCFIWIBFSA-N -1 3 196.231 0.937 10 0 ACAEHM Cn1ncc(-c2ccc(=S)[n-]n2)n1 307405322 346022300 /nfs/dbraw/zinc/02/23/00/346022300.db2.gz JWCHYHKMVURNPZ-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM N[C@H](CC(F)(F)F)c1n[nH]c(=O)[n-]1 307507157 346080523 /nfs/dbraw/zinc/08/05/23/346080523.db2.gz YZWNHAXGTGGFDX-UWTATZPHSA-N -1 3 196.132 0.050 10 0 ACAEHM O=c1cc(N2CCCCN2)nc[n-]1 307514277 346084555 /nfs/dbraw/zinc/08/45/55/346084555.db2.gz GIAWUAAMBDMJJH-UHFFFAOYSA-N -1 3 180.211 0.287 10 0 ACAEHM N#C[N-]C(=O)c1cccc(N)c1F 307515192 346085207 /nfs/dbraw/zinc/08/52/07/346085207.db2.gz DVWOMDIYWBYHKR-UHFFFAOYSA-N -1 3 179.154 0.619 10 0 ACAEHM C[C@H]1C[C@H]1c1nc(CO)cc(=O)[n-]1 307542305 346101837 /nfs/dbraw/zinc/10/18/37/346101837.db2.gz TWDVDQJVZCLXTG-CAHLUQPWSA-N -1 3 180.207 0.798 10 0 ACAEHM CCC1(N2CC(=O)[N-]C2=O)CC1 307547845 346105667 /nfs/dbraw/zinc/10/56/67/346105667.db2.gz NUPCBZQLFRGTLR-UHFFFAOYSA-N -1 3 168.196 0.481 10 0 ACAEHM C[C@@H]1C[C@H](O)CN1/C=C/C(=O)[O-] 307556500 346111098 /nfs/dbraw/zinc/11/10/98/346111098.db2.gz YZOOPPDCDDETIO-DIZYNNQWSA-N -1 3 171.196 0.040 10 0 ACAEHM C[C@H]1C[C@@H]1NC(=O)c1csc(=O)[n-]1 307581955 346127308 /nfs/dbraw/zinc/12/73/08/346127308.db2.gz TURNPXVKDREIBI-WHFBIAKZSA-N -1 3 198.247 0.575 10 0 ACAEHM C[C@H]1C[C@@H](C)N1Cc1nc(=O)n(C)[n-]1 335735319 346417073 /nfs/dbraw/zinc/41/70/73/346417073.db2.gz YFRJHRGGSPIENB-KNVOCYPGSA-N -1 3 196.254 0.091 10 0 ACAEHM C[C@H]1C[C@H](C)N1Cc1nc(=O)n(C)[n-]1 335735318 346417081 /nfs/dbraw/zinc/41/70/81/346417081.db2.gz YFRJHRGGSPIENB-BQBZGAKWSA-N -1 3 196.254 0.091 10 0 ACAEHM C[C@@H]1C[C@H](N2CC(C(=O)[O-])C2)CO1 401844645 346619684 /nfs/dbraw/zinc/61/96/84/346619684.db2.gz WGDMUJWKWJPCPD-SVRRBLITSA-N -1 3 185.223 0.180 10 0 ACAEHM CN(C)Nc1nc([O-])cs1 402836563 346632636 /nfs/dbraw/zinc/63/26/36/346632636.db2.gz XCYUCNANOMWYCR-UHFFFAOYSA-N -1 3 159.214 0.737 10 0 ACAEHM NC(=O)[C@@H](O)c1ccc([O-])cc1F 404192024 346640164 /nfs/dbraw/zinc/64/01/64/346640164.db2.gz HYDPTGLMJWTZGV-ZETCQYMHSA-N -1 3 185.154 0.050 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](c2ccns2)N1 404506219 346646123 /nfs/dbraw/zinc/64/61/23/346646123.db2.gz MKCSHVKPMPCXFR-SCSAIBSYSA-N -1 3 183.192 0.024 10 0 ACAEHM Nc1cc(=O)[n-]c(C2CSC2)n1 404900283 346655014 /nfs/dbraw/zinc/65/50/14/346655014.db2.gz APHXVCAHHNAYKU-UHFFFAOYSA-N -1 3 183.236 0.595 10 0 ACAEHM Cc1c(N)nc(C2CSC2)[n-]c1=O 404981522 346655558 /nfs/dbraw/zinc/65/55/58/346655558.db2.gz GLFBZHPJVAQKTJ-UHFFFAOYSA-N -1 3 197.263 0.903 10 0 ACAEHM Nc1cc(=O)[n-]c([C@@H]2CCSC2)n1 404984382 346655572 /nfs/dbraw/zinc/65/55/72/346655572.db2.gz HMYSNYSLZIAVQE-RXMQYKEDSA-N -1 3 197.263 0.985 10 0 ACAEHM Nc1cc(=O)[n-]c([C@H]2CCSC2)n1 404984416 346655580 /nfs/dbraw/zinc/65/55/80/346655580.db2.gz HMYSNYSLZIAVQE-YFKPBYRVSA-N -1 3 197.263 0.985 10 0 ACAEHM C[C@]1(C(=O)[O-])CCN(C2COC2)C1 575166211 346715361 /nfs/dbraw/zinc/71/53/61/346715361.db2.gz POTPAFCWJUSHFO-VIFPVBQESA-N -1 3 185.223 0.182 10 0 ACAEHM Cc1cc(-c2cc(=O)[n-]cn2)nn1C 409427423 346685964 /nfs/dbraw/zinc/68/59/64/346685964.db2.gz ACFIMLMGHWLXST-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM O=C(c1ccccc1[O-])N1CCOC1 615753853 347084325 /nfs/dbraw/zinc/08/43/25/347084325.db2.gz SCWVYLPKLWZUEI-UHFFFAOYSA-N -1 3 193.202 0.822 10 0 ACAEHM COCCn1[n-]c2c(c1=O)[C@@H](C)CC2 634596305 347418983 /nfs/dbraw/zinc/41/89/83/347418983.db2.gz BXTQEZYCLUNYDM-CBAPKCEASA-N -1 3 196.250 0.877 10 0 ACAEHM Cc1[n-]n(C[C@@H](C)O)c(=O)c1C1CC1 634612546 347420582 /nfs/dbraw/zinc/42/05/82/347420582.db2.gz BNAWYNJGHKGSHB-MUWHJKNJSA-N -1 3 196.250 0.612 10 0 ACAEHM C[C@@H]1C[C@H]1NC(=O)c1csc(=O)[n-]1 307185982 351992398 /nfs/dbraw/zinc/99/23/98/351992398.db2.gz TURNPXVKDREIBI-RFZPGFLSSA-N -1 3 198.247 0.575 10 0 ACAEHM O=C(c1cnn[n-]1)c1cncs1 575518428 352502194 /nfs/dbraw/zinc/50/21/94/352502194.db2.gz VNZOORZAZRFOHP-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1c[n-]nn1)c1cncs1 575518428 352502195 /nfs/dbraw/zinc/50/21/95/352502195.db2.gz VNZOORZAZRFOHP-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1cn[n-]n1)c1cncs1 575518428 352502196 /nfs/dbraw/zinc/50/21/96/352502196.db2.gz VNZOORZAZRFOHP-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM C[C@H]1COC[C@H]1c1n[nH]c(=S)[n-]1 575560889 352679129 /nfs/dbraw/zinc/67/91/29/352679129.db2.gz HBIRYYGELPICRZ-CRCLSJGQSA-N -1 3 185.252 0.843 10 0 ACAEHM O=c1[n-][nH]c(=S)n1C1CSC1 575567241 352710650 /nfs/dbraw/zinc/71/06/50/352710650.db2.gz RHVXFPJCVYHDQB-UHFFFAOYSA-N -1 3 189.265 0.560 10 0 ACAEHM CONC(=O)c1c(C)cccc1[O-] 575567298 352710660 /nfs/dbraw/zinc/71/06/60/352710660.db2.gz QJDRWIHLOMCPQL-UHFFFAOYSA-N -1 3 181.191 0.992 10 0 ACAEHM CNNc1cc(=O)[n-]c(C(C)C)n1 575575029 352749540 /nfs/dbraw/zinc/74/95/40/352749540.db2.gz SPGVBJRLIBAXGP-UHFFFAOYSA-N -1 3 182.227 0.852 10 0 ACAEHM CC(=O)c1cc(N)c([O-])cc1N 575723078 352902612 /nfs/dbraw/zinc/90/26/12/352902612.db2.gz OKIMYNLHASPZSR-UHFFFAOYSA-N -1 3 166.180 0.759 10 0 ACAEHM COc1cc([O-])cc(OC)c1C(N)=O 575672172 352886120 /nfs/dbraw/zinc/88/61/20/352886120.db2.gz ZNMVSRPBZSGJRT-UHFFFAOYSA-N -1 3 197.190 0.508 10 0 ACAEHM O=C([O-])C[C@H]1CCNCCC1=O 238652052 325632885 /nfs/dbraw/zinc/63/28/85/325632885.db2.gz HYUYNAOBWCHKQV-ZCFIWIBFSA-N -1 3 171.196 0.030 10 0 ACAEHM O=C([N-]OCCO)[C@H]1CCCC12CC2 529061990 325661103 /nfs/dbraw/zinc/66/11/03/325661103.db2.gz FFAJKNCVCSDXSC-MRVPVSSYSA-N -1 3 199.250 0.607 10 0 ACAEHM CC(C)Cn1cc(F)c(=O)[n-]c1=O 52778 342925074 /nfs/dbraw/zinc/92/50/74/342925074.db2.gz QRYXHGRKIGGRBI-UHFFFAOYSA-N -1 3 186.186 0.332 10 0 ACAEHM O=c1nc([O-])cc(-c2ccccc2)o1 139628 342928204 /nfs/dbraw/zinc/92/82/04/342928204.db2.gz TUHRSLFVEJPHTH-UHFFFAOYSA-N -1 3 189.170 0.995 10 0 ACAEHM O=c1cc(-c2ccccc2)oc(=O)[n-]1 139628 342928207 /nfs/dbraw/zinc/92/82/07/342928207.db2.gz TUHRSLFVEJPHTH-UHFFFAOYSA-N -1 3 189.170 0.995 10 0 ACAEHM CNC(=O)c1cc(O)ccc1[O-] 1612099 342951867 /nfs/dbraw/zinc/95/18/67/342951867.db2.gz WQZUEUHQLFUVOF-UHFFFAOYSA-N -1 3 167.164 0.457 10 0 ACAEHM CCCCOc1cc(=O)[n-]c(=O)[nH]1 2471292 342972306 /nfs/dbraw/zinc/97/23/06/342972306.db2.gz ZKZLOGOHGXVYAY-UHFFFAOYSA-N -1 3 184.195 0.242 10 0 aggregator ACAEHM NC(=O)[N-]C(=O)OCc1ccccc1 3629590 342982950 /nfs/dbraw/zinc/98/29/50/342982950.db2.gz OPNZKSWUAFBELV-UHFFFAOYSA-N -1 3 194.190 0.992 10 0 ACAEHM Cc1cnccc1[C@@H](N)C(=O)[O-] 4202962 342988188 /nfs/dbraw/zinc/98/81/88/342988188.db2.gz JBKDLZYZYQFTMK-SSDOTTSWSA-N -1 3 166.180 0.474 10 0 ACAEHM Cc1cnccc1[C@H](N)C(=O)[O-] 4202961 342988241 /nfs/dbraw/zinc/98/82/41/342988241.db2.gz JBKDLZYZYQFTMK-ZETCQYMHSA-N -1 3 166.180 0.474 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)CSC2 5424876 343002585 /nfs/dbraw/zinc/00/25/85/343002585.db2.gz XBDCXZUSBJYHEP-UHFFFAOYSA-N -1 3 168.221 0.825 10 0 ACAEHM [O-]c1ccc(-c2nncnn2)cc1 5770148 343008392 /nfs/dbraw/zinc/00/83/92/343008392.db2.gz TUDOHSDDIOKROH-UHFFFAOYSA-N -1 3 174.163 0.639 10 0 ACAEHM CN1C=CCC(C(=O)[O-])=C1 5966088 343010638 /nfs/dbraw/zinc/01/06/38/343010638.db2.gz BCFPLUJRJLEPGV-UHFFFAOYSA-N -1 3 139.154 0.804 10 0 ACAEHM O=c1cc(N2CCCCC2)[nH]c(=O)[n-]1 6239928 343013156 /nfs/dbraw/zinc/01/31/56/343013156.db2.gz PSZHRBGZTVVRLE-UHFFFAOYSA-N -1 3 195.222 0.054 10 0 ACAEHM [NH3+][C@H](Cc1ccc(F)c([O-])c1)C(=O)[O-] 6525105 343015146 /nfs/dbraw/zinc/01/51/46/343015146.db2.gz MJDXVMZMAJGVLY-SSDOTTSWSA-N -1 3 199.181 0.486 10 0 ACAEHM CC(C)[C@@H](C(=O)[O-])N1CCC(=O)CC1 11797935 343024486 /nfs/dbraw/zinc/02/44/86/343024486.db2.gz CGKZSMSNWHHLIV-VIFPVBQESA-N -1 3 199.250 0.761 10 0 ACAEHM Cc1nc(N)[n-]c(=O)c1CC(C)C 12653174 343031914 /nfs/dbraw/zinc/03/19/14/343031914.db2.gz WHVBGFLTOIYQOX-UHFFFAOYSA-N -1 3 181.239 0.859 10 0 ACAEHM O=C1C[C@H](O)[C@H](O)c2cccc([O-])c21 13480596 343035234 /nfs/dbraw/zinc/03/52/34/343035234.db2.gz HPIFRXWPEZBFHJ-WCBMZHEXSA-N -1 3 194.186 0.373 10 0 ACAEHM O=C1C[C@H](O)[C@@H](O)c2cccc([O-])c21 13480598 343035298 /nfs/dbraw/zinc/03/52/98/343035298.db2.gz HPIFRXWPEZBFHJ-WPRPVWTQSA-N -1 3 194.186 0.373 10 0 ACAEHM Cc1c([N-]S(C)(=O)=O)cnn1C 14248861 343038856 /nfs/dbraw/zinc/03/88/56/343038856.db2.gz AWAHAKANPSQEGL-UHFFFAOYSA-N -1 3 189.240 0.100 10 0 ACAEHM NCc1ccc(C(=O)[O-])c(O)c1 22129861 343079339 /nfs/dbraw/zinc/07/93/39/343079339.db2.gz AAUJGTSNOHLCRY-UHFFFAOYSA-N -1 3 167.164 0.549 10 0 ACAEHM Cc1c(CN)o[n-]c1=O 26494022 343088664 /nfs/dbraw/zinc/08/86/64/343088664.db2.gz YXXVUCJIQAMZSQ-UHFFFAOYSA-N -1 3 128.131 0.147 10 0 ACAEHM CCCCc1nc2[n-]ncc2c(=O)[nH]1 26570343 343090264 /nfs/dbraw/zinc/09/02/64/343090264.db2.gz ZLIATIQTXWLKGR-UHFFFAOYSA-N -1 3 192.222 0.989 10 0 ACAEHM CCOCc1cc(=O)[n-]c(=S)[nH]1 26807219 343090402 /nfs/dbraw/zinc/09/04/02/343090402.db2.gz ZUEURQYRBQZVQM-UHFFFAOYSA-N -1 3 186.236 0.969 10 0 ACAEHM C[C@H](SC1=NCCN1)C(=O)[O-] 31938792 343094874 /nfs/dbraw/zinc/09/48/74/343094874.db2.gz UDEXMGONNGQOTG-BYPYZUCNSA-N -1 3 174.225 0.152 10 0 ACAEHM C[C@@H](SC1=NCCN1)C(=O)[O-] 31938791 343094938 /nfs/dbraw/zinc/09/49/38/343094938.db2.gz UDEXMGONNGQOTG-SCSAIBSYSA-N -1 3 174.225 0.152 10 0 ACAEHM Cc1ccc([C@H]2NC(=O)[N-]C2=O)o1 32135079 343097607 /nfs/dbraw/zinc/09/76/07/343097607.db2.gz JQHPXJDRNZLETG-ZCFIWIBFSA-N -1 3 180.163 0.469 10 0 ACAEHM Cc1ccoc1[C@H]1NC(=O)[N-]C1=O 32134858 343097792 /nfs/dbraw/zinc/09/77/92/343097792.db2.gz OZDLWMKQMJRVBM-RXMQYKEDSA-N -1 3 180.163 0.469 10 0 ACAEHM CCOc1cc(=O)[n-]c(C)n1 32216959 343101244 /nfs/dbraw/zinc/10/12/44/343101244.db2.gz QOHAYIBKEPYUAR-UHFFFAOYSA-N -1 3 154.169 0.477 10 0 ACAEHM Nc1ccc(=S)[n-]n1 33650059 343106291 /nfs/dbraw/zinc/10/62/91/343106291.db2.gz TYYPBSNYNAWEOC-UHFFFAOYSA-N -1 3 127.172 0.721 10 0 ACAEHM NC(=O)NC(=O)c1ccccc1[O-] 33824621 343106909 /nfs/dbraw/zinc/10/69/09/343106909.db2.gz UPXGIYACCQCIMP-UHFFFAOYSA-N -1 3 180.163 0.201 10 0 ACAEHM Cc1cc([O-])ccc1C(=O)NCCO 34133838 343111835 /nfs/dbraw/zinc/11/18/35/343111835.db2.gz OJNOMKVXPWVJLR-UHFFFAOYSA-N -1 3 195.218 0.423 10 0 ACAEHM CCc1nc[n-]c(=O)c1CC 34248675 343114409 /nfs/dbraw/zinc/11/44/09/343114409.db2.gz CDBOZDBOEAOCNK-UHFFFAOYSA-N -1 3 152.197 0.895 10 0 ACAEHM Cc1[n-]n(C)c(=O)c1N 34286385 343115727 /nfs/dbraw/zinc/11/57/27/343115727.db2.gz FUIODCQSWQSJDP-UHFFFAOYSA-N -1 3 127.147 0.016 10 0 ACAEHM O=c1[n-]c(=O)c(C=CCl)c[nH]1 34527563 343121137 /nfs/dbraw/zinc/12/11/37/343121137.db2.gz UEMAMXXEHBCGCL-OWOJBTEDSA-N -1 3 172.571 0.273 10 0 ACAEHM COC(=O)c1cc([O-])cc(CO)c1 34560062 343121862 /nfs/dbraw/zinc/12/18/62/343121862.db2.gz HREIROHQAJIJHT-UHFFFAOYSA-N -1 3 182.175 0.671 10 0 ACAEHM CCc1noc2nc(C)[n-]c(=O)c12 35537751 343133366 /nfs/dbraw/zinc/13/33/66/343133366.db2.gz YSOVAYJKWADTTE-UHFFFAOYSA-N -1 3 179.179 0.782 10 0 ACAEHM C[C@H](CO)NC(=O)c1ccc([O-])cc1 35608901 343134709 /nfs/dbraw/zinc/13/47/09/343134709.db2.gz VIGMGQTZMIIPAR-SSDOTTSWSA-N -1 3 195.218 0.503 10 0 ACAEHM C[C@H](CO)NC(=O)c1cccc([O-])c1 35609171 343134772 /nfs/dbraw/zinc/13/47/72/343134772.db2.gz RITWHGVATRMOPL-SSDOTTSWSA-N -1 3 195.218 0.503 10 0 ACAEHM C[C@H]1COCCN1[C@@H](C)CC(=O)[O-] 35777137 343139342 /nfs/dbraw/zinc/13/93/42/343139342.db2.gz VLIUTESNTYQYIB-YUMQZZPRSA-N -1 3 187.239 0.570 10 0 ACAEHM CC(C)c1cc([N-]C(=O)CO)on1 36761560 343149002 /nfs/dbraw/zinc/14/90/02/343149002.db2.gz FRSJXYFYQMLJIX-UHFFFAOYSA-N -1 3 184.195 0.729 10 0 ACAEHM Cc1nc2oncc2c(=O)[n-]1 37037700 343157999 /nfs/dbraw/zinc/15/79/99/343157999.db2.gz HJXGAPPJTCFABR-UHFFFAOYSA-N -1 3 151.125 0.220 10 0 ACAEHM CN(C)[C@](C)(C(=O)[O-])c1ccncc1 37358039 343166323 /nfs/dbraw/zinc/16/63/23/343166323.db2.gz ZMPCFEAFLCOYEU-JTQLQIEISA-N -1 3 194.234 0.943 10 0 ACAEHM CN(C)[C@@](C)(C(=O)[O-])c1ccncc1 37358036 343166539 /nfs/dbraw/zinc/16/65/39/343166539.db2.gz ZMPCFEAFLCOYEU-SNVBAGLBSA-N -1 3 194.234 0.943 10 0 ACAEHM Cc1cc(=O)[n-]c(C[C@@H]2CCCO2)n1 37409009 343168283 /nfs/dbraw/zinc/16/82/83/343168283.db2.gz ICRHNORZPWTVRI-QMMMGPOBSA-N -1 3 194.234 0.800 10 0 ACAEHM Cc1cc(=O)[n-]c(C[C@H]2CCCO2)n1 37409010 343168400 /nfs/dbraw/zinc/16/84/00/343168400.db2.gz ICRHNORZPWTVRI-MRVPVSSYSA-N -1 3 194.234 0.800 10 0 ACAEHM CC[C@H](C)N1CC(=O)[N-]C1=O 37475279 343170457 /nfs/dbraw/zinc/17/04/57/343170457.db2.gz YKOPBYPLZBBEQR-YFKPBYRVSA-N -1 3 156.185 0.337 10 0 ACAEHM CC(C)S(=O)(=O)[N-]c1cn[nH]c1 37657669 343172853 /nfs/dbraw/zinc/17/28/53/343172853.db2.gz DBCWUPVZGDQZCU-UHFFFAOYSA-N -1 3 189.240 0.560 10 0 ACAEHM C[C@H]1N[C@@H](C(=O)[O-])CCS1 37737290 343177097 /nfs/dbraw/zinc/17/70/97/343177097.db2.gz NNWHFTTZUVDJCA-CRCLSJGQSA-N -1 3 161.226 0.512 10 0 ACAEHM C[C@H]1N[C@H](C(=O)[O-])CCS1 37737288 343177143 /nfs/dbraw/zinc/17/71/43/343177143.db2.gz NNWHFTTZUVDJCA-WHFBIAKZSA-N -1 3 161.226 0.512 10 0 ACAEHM O=S1(=O)Cc2c(O)cccc2[N-]1 38338751 343187391 /nfs/dbraw/zinc/18/73/91/343187391.db2.gz NBSIBJWEUNUNED-UHFFFAOYSA-N -1 3 185.204 0.648 10 0 ACAEHM CC(C)c1nc2c(c(=O)[n-]1)CNCC2 38579740 343189369 /nfs/dbraw/zinc/18/93/69/343189369.db2.gz STMWRCWEVDKPJV-UHFFFAOYSA-N -1 3 193.250 0.539 10 0 ACAEHM CCCc1nc2[nH]cnc2c(=O)[n-]1 38760737 343190296 /nfs/dbraw/zinc/19/02/96/343190296.db2.gz VHBRFXIQLSKKED-UHFFFAOYSA-N -1 3 178.195 0.599 10 0 ACAEHM CC(C)N1Cc2c(nc[n-]c2=O)C1=O 39039160 343193236 /nfs/dbraw/zinc/19/32/36/343193236.db2.gz AMGNPWNHGLAVLT-UHFFFAOYSA-N -1 3 193.206 0.134 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)CCO2 39053424 343194408 /nfs/dbraw/zinc/19/44/08/343194408.db2.gz ZFOSQWRJBYPNJC-UHFFFAOYSA-N -1 3 152.153 0.013 10 0 ACAEHM Cc1[n-]c(=O)ncc1F 39053689 343194438 /nfs/dbraw/zinc/19/44/38/343194438.db2.gz RTSAUCLEPCCFAF-UHFFFAOYSA-N -1 3 128.106 0.217 10 0 ACAEHM C=C1C=Nc2nc[n-]c(=O)c21 39053766 343194447 /nfs/dbraw/zinc/19/44/47/343194447.db2.gz NOFPTHVKTMIMAX-UHFFFAOYSA-N -1 3 147.137 0.354 10 0 ACAEHM Cc1[n-]c(=O)ncc1Cl 39053034 343194525 /nfs/dbraw/zinc/19/45/25/343194525.db2.gz GBQUZZSMOQVOEJ-UHFFFAOYSA-N -1 3 144.561 0.732 10 0 ACAEHM Cc1ccc(S(N)(=O)=O)cc1[O-] 39054037 343194700 /nfs/dbraw/zinc/19/47/00/343194700.db2.gz GDICVQLUNBWCQH-UHFFFAOYSA-N -1 3 187.220 0.348 10 0 ACAEHM CC1=N[C@H](C(=O)[O-])C=N[C@H]1C 39057731 343194742 /nfs/dbraw/zinc/19/47/42/343194742.db2.gz HPGQHSJSJWLFCV-NJGYIYPDSA-N -1 3 154.169 0.373 10 0 ACAEHM CC1=N[C@H](C(=O)[O-])C=N[C@@H]1C 39057730 343194790 /nfs/dbraw/zinc/19/47/90/343194790.db2.gz HPGQHSJSJWLFCV-XINAWCOVSA-N -1 3 154.169 0.373 10 0 ACAEHM CC1=N[C@@H](C(=O)[O-])C=N[C@H]1C 39057733 343194797 /nfs/dbraw/zinc/19/47/97/343194797.db2.gz HPGQHSJSJWLFCV-UJURSFKZSA-N -1 3 154.169 0.373 10 0 ACAEHM CC1=N[C@@H](C(=O)[O-])C=N[C@@H]1C 39057732 343194866 /nfs/dbraw/zinc/19/48/66/343194866.db2.gz HPGQHSJSJWLFCV-INEUFUBQSA-N -1 3 154.169 0.373 10 0 ACAEHM Cc1[n-]n(C)c(=O)c1C=O 39060637 343195165 /nfs/dbraw/zinc/19/51/65/343195165.db2.gz ZUSPPFMYIUQBKY-UHFFFAOYSA-N -1 3 140.142 0.247 10 0 ACAEHM CN(C=O)c1ccccc1[O-] 39059279 343195219 /nfs/dbraw/zinc/19/52/19/343195219.db2.gz BAGHZIVIPUADNZ-UHFFFAOYSA-N -1 3 151.165 0.985 10 0 ACAEHM Cc1ccc(C(=O)[N-]C=O)cc1 39063484 343195497 /nfs/dbraw/zinc/19/54/97/343195497.db2.gz AUSVRQDTBWRPPD-UHFFFAOYSA-N -1 3 163.176 0.881 10 0 ACAEHM Cc1[n-]c(=O)nc2ncc(=O)[nH]c12 39114541 343201050 /nfs/dbraw/zinc/20/10/50/343201050.db2.gz VXKVDWRNRCQFFO-UHFFFAOYSA-N -1 3 178.151 0.139 10 0 ACAEHM Cc1[nH]c(=O)nc2ncc(=O)[n-]c12 39114541 343201052 /nfs/dbraw/zinc/20/10/52/343201052.db2.gz VXKVDWRNRCQFFO-UHFFFAOYSA-N -1 3 178.151 0.139 10 0 ACAEHM CN1C(=O)Cc2cccc([O-])c21 39115796 343201377 /nfs/dbraw/zinc/20/13/77/343201377.db2.gz OUGXSFYETWHWBK-UHFFFAOYSA-N -1 3 163.176 0.911 10 0 ACAEHM CCCC(=O)[N-]C1=NCC(=O)S1 39125964 343202964 /nfs/dbraw/zinc/20/29/64/343202964.db2.gz NBZFAWQULDFMDU-UHFFFAOYSA-N -1 3 186.236 0.532 10 0 ACAEHM Cc1[nH]cnc1[N-]S(C)(=O)=O 39133332 343203248 /nfs/dbraw/zinc/20/32/48/343203248.db2.gz HKJBXVKBBMMAIL-UHFFFAOYSA-N -1 3 175.213 0.090 10 0 ACAEHM Cc1[nH]c(=O)c2c(C)[nH][n-]c1-2 39134079 343203317 /nfs/dbraw/zinc/20/33/17/343203317.db2.gz BUBOWKKBZFMVAS-SCSAIBSYSA-N -1 3 151.169 0.523 10 0 ACAEHM Cc1[n-][nH]c2c(C)[nH]c(=O)c1-2 39134079 343203319 /nfs/dbraw/zinc/20/33/19/343203319.db2.gz BUBOWKKBZFMVAS-SCSAIBSYSA-N -1 3 151.169 0.523 10 0 ACAEHM Cc1[nH]c(=O)c2c(C)[nH][n-]c1-2 39134078 343203380 /nfs/dbraw/zinc/20/33/80/343203380.db2.gz BUBOWKKBZFMVAS-BYPYZUCNSA-N -1 3 151.169 0.523 10 0 ACAEHM Cc1[n-][nH]c2c(C)[nH]c(=O)c1-2 39134078 343203382 /nfs/dbraw/zinc/20/33/82/343203382.db2.gz BUBOWKKBZFMVAS-BYPYZUCNSA-N -1 3 151.169 0.523 10 0 ACAEHM CCC(=O)[N-]C(=O)c1cnccn1 39138982 343204560 /nfs/dbraw/zinc/20/45/60/343204560.db2.gz IWNKHQMUWGSXGK-UHFFFAOYSA-N -1 3 179.179 0.143 10 0 ACAEHM Cc1cc(=O)oc2[n-]c(=O)ccc12 39223843 343206765 /nfs/dbraw/zinc/20/67/65/343206765.db2.gz LLQAZMOIQOYCDO-UHFFFAOYSA-N -1 3 177.159 0.790 10 0 ACAEHM Cc1c(C)c2c(=O)[n-]n(C)c2[nH]c1=O 39243861 343207653 /nfs/dbraw/zinc/20/76/53/343207653.db2.gz FQTVOESOIGMQGX-UHFFFAOYSA-N -1 3 193.206 0.584 10 0 ACAEHM CC(C)Nc1cc(=O)[n-]c(N)n1 39930015 343214194 /nfs/dbraw/zinc/21/41/94/343214194.db2.gz SPPBSMFHXLDPHE-UHFFFAOYSA-N -1 3 168.200 0.172 10 0 ACAEHM Cc1cc(-c2n[nH]c(=S)[n-]2)n(C)n1 40539210 343220220 /nfs/dbraw/zinc/22/02/20/343220220.db2.gz JPLGDLJVOZXKAS-UHFFFAOYSA-N -1 3 195.251 0.802 10 0 ACAEHM CC(C)NCc1n[nH]c(=O)[n-]1 42040213 343237096 /nfs/dbraw/zinc/23/70/96/343237096.db2.gz KVZNPXNCYDOKIE-UHFFFAOYSA-N -1 3 156.189 0.008 10 0 ACAEHM C[C@H]1CCC[C@](N)(c2n[nH]c(=O)[n-]2)C1 42040152 343236827 /nfs/dbraw/zinc/23/68/27/343236827.db2.gz CPUBUZIUSVZEKK-IMTBSYHQSA-N -1 3 196.254 0.462 10 0 ACAEHM C[C@H]1CCC[C@@](N)(c2n[nH]c(=O)[n-]2)C1 42040158 343236970 /nfs/dbraw/zinc/23/69/70/343236970.db2.gz CPUBUZIUSVZEKK-RCOVLWMOSA-N -1 3 196.254 0.462 10 0 ACAEHM CCc1nc2c(c(=O)[n-]1)CCC2 42401079 343241364 /nfs/dbraw/zinc/24/13/64/343241364.db2.gz VFPFFMQGHNDCNJ-UHFFFAOYSA-N -1 3 164.208 0.821 10 0 ACAEHM Cc1ccc([O-])c2c1CCNC2=O 42689738 343248402 /nfs/dbraw/zinc/24/84/02/343248402.db2.gz RKZHBDAKVJFUGP-UHFFFAOYSA-N -1 3 177.203 0.987 10 0 ACAEHM Cc1nc(-c2ccco2)[nH]c1[O-] 42823889 343250030 /nfs/dbraw/zinc/25/00/30/343250030.db2.gz ALHYRUBFKYGBRL-YFKPBYRVSA-N -1 3 164.164 0.545 10 0 ACAEHM O=C1CN[C@H](c2ccccc2[O-])N1 42803039 343250044 /nfs/dbraw/zinc/25/00/44/343250044.db2.gz RSWFAQKQEAJFAT-VIFPVBQESA-N -1 3 178.191 0.110 10 0 ACAEHM O=C1CN[C@@H](c2ccccc2[O-])N1 42803034 343250062 /nfs/dbraw/zinc/25/00/62/343250062.db2.gz RSWFAQKQEAJFAT-SECBINFHSA-N -1 3 178.191 0.110 10 0 ACAEHM Cc1cc2c[n-]c(=O)nc2[nH]1 43163765 343250593 /nfs/dbraw/zinc/25/05/93/343250593.db2.gz QANYZFPLMHQWJO-UHFFFAOYSA-N -1 3 149.153 0.560 10 0 ACAEHM Cc1ccnc(-n2[n-]c(=O)cc2N)c1 43671703 343258868 /nfs/dbraw/zinc/25/88/68/343258868.db2.gz RVAWUUYUVWZZBB-UHFFFAOYSA-N -1 3 190.206 0.451 10 0 ACAEHM COCCNc1nc([O-])cs1 44176319 343261408 /nfs/dbraw/zinc/26/14/08/343261408.db2.gz FEWKPNBPDTVDOV-UHFFFAOYSA-N -1 3 174.225 0.907 10 0 ACAEHM COc1cc[nH]c2cc(=O)[n-]c1-2 44713024 343268237 /nfs/dbraw/zinc/26/82/37/343268237.db2.gz JMMSISBOLLYQED-UHFFFAOYSA-N -1 3 164.164 0.585 10 0 ACAEHM Nc1cc[nH]c2c(C(=O)[O-])cnc1-2 44713055 343268565 /nfs/dbraw/zinc/26/85/65/343268565.db2.gz CSHWUCUTOBUEFD-UHFFFAOYSA-N -1 3 177.163 0.843 10 0 ACAEHM Nc1cc[nH]c2cc(=O)[n-]c1-2 44713057 343268729 /nfs/dbraw/zinc/26/87/29/343268729.db2.gz ZSCIIFXHBHOEIQ-UHFFFAOYSA-N -1 3 149.153 0.158 10 0 in-vitro ACAEHM CCc1cnc2c(=O)[n-]cnc2n1 45814378 343272375 /nfs/dbraw/zinc/27/23/75/343272375.db2.gz ICWXFVVBLQJREG-UHFFFAOYSA-N -1 3 176.179 0.276 10 0 ACAEHM C[C@H]1N[C@H](C)c2c1[n-][nH]c2=O 45821553 343272751 /nfs/dbraw/zinc/27/27/51/343272751.db2.gz WVUOMBXSERHHOX-QWWZWVQMSA-N -1 3 153.185 0.841 10 0 ACAEHM Cc1nc2cccc([O-])c2[nH]c1=O 45823598 343272948 /nfs/dbraw/zinc/27/29/48/343272948.db2.gz FZQHODXTPANWNB-UHFFFAOYSA-N -1 3 176.175 0.937 10 0 ACAEHM C[C@H](Nc1nccn1C)C(=O)[O-] 50605072 343285163 /nfs/dbraw/zinc/28/51/63/343285163.db2.gz KJXBRMVMRCZRRZ-YFKPBYRVSA-N -1 3 169.184 0.305 10 0 ACAEHM CC(C)[C@@H](Nc1nccn1C)C(=O)[O-] 50605243 343285305 /nfs/dbraw/zinc/28/53/05/343285305.db2.gz VVCKBOZAUOYOPF-SSDOTTSWSA-N -1 3 197.238 0.941 10 0 ACAEHM CC[C@H](Nc1nccn1C)C(=O)[O-] 50605077 343285321 /nfs/dbraw/zinc/28/53/21/343285321.db2.gz UKHDRYVYBVFJNH-LURJTMIESA-N -1 3 183.211 0.695 10 0 ACAEHM CC[C@@H](Nc1nccn1C)C(=O)[O-] 50605078 343285388 /nfs/dbraw/zinc/28/53/88/343285388.db2.gz UKHDRYVYBVFJNH-ZCFIWIBFSA-N -1 3 183.211 0.695 10 0 ACAEHM CN(Cc1n[n-]sc1=NN)C1CC1 51147237 343288923 /nfs/dbraw/zinc/28/89/23/343288923.db2.gz LYMSQOGXUZEKNC-UHFFFAOYSA-N -1 3 199.283 0.418 10 0 ACAEHM Cc1nc([C@@H]2CCOC2)[n-]c(=O)c1C 51691274 343291617 /nfs/dbraw/zinc/29/16/17/343291617.db2.gz XWVNOYUDWSJOKY-MRVPVSSYSA-N -1 3 194.234 0.891 10 0 ACAEHM Cc1nc([C@H]2CCOC2)[n-]c(=O)c1C 51691276 343291630 /nfs/dbraw/zinc/29/16/30/343291630.db2.gz XWVNOYUDWSJOKY-QMMMGPOBSA-N -1 3 194.234 0.891 10 0 ACAEHM CCc1cc(=O)[n-]c([C@H]2CCOC2)n1 51691256 343291633 /nfs/dbraw/zinc/29/16/33/343291633.db2.gz NGYWOJAFBRXZPT-ZETCQYMHSA-N -1 3 194.234 0.836 10 0 ACAEHM Cc1cc(=O)[n-]c([C@@H]2CCOC2)n1 51691251 343291746 /nfs/dbraw/zinc/29/17/46/343291746.db2.gz IFEZFHPEHZIZER-SSDOTTSWSA-N -1 3 180.207 0.582 10 0 ACAEHM Cc1cc(=O)[n-]c([C@H]2CCOC2)n1 51691252 343291828 /nfs/dbraw/zinc/29/18/28/343291828.db2.gz IFEZFHPEHZIZER-ZETCQYMHSA-N -1 3 180.207 0.582 10 0 ACAEHM CN(C)CCn1ccc(=O)[n-]c1=S 52312493 343305607 /nfs/dbraw/zinc/30/56/07/343305607.db2.gz FYYLDDYFNDSAFL-UHFFFAOYSA-N -1 3 199.279 0.467 10 0 ACAEHM COCCn1ccc(=O)[n-]c1=S 52312348 343305896 /nfs/dbraw/zinc/30/58/96/343305896.db2.gz HSFBLHKDEMXOHD-UHFFFAOYSA-N -1 3 186.236 0.552 10 0 ACAEHM O=c1ccnc(Cc2ccncc2)[n-]1 53133864 343312846 /nfs/dbraw/zinc/31/28/46/343312846.db2.gz PPLSWIDKKUBUSJ-UHFFFAOYSA-N -1 3 187.202 0.756 10 0 ACAEHM C[C@H](N)C(=O)c1ccc([O-])cc1 53194841 343313126 /nfs/dbraw/zinc/31/31/26/343313126.db2.gz GWCBLDBOWRUFCD-LURJTMIESA-N -1 3 165.192 0.922 10 0 ACAEHM S=c1[n-]nnn1CCN1CCCC1 54130755 343318111 /nfs/dbraw/zinc/31/81/11/343318111.db2.gz RBEFCVQGBGHBSR-UHFFFAOYSA-N -1 3 199.283 0.058 10 0 ACAEHM C[C@H](CNc1nccn1C)C(=O)[O-] 54334404 343321501 /nfs/dbraw/zinc/32/15/01/343321501.db2.gz OUPWZUVYDRQQQH-ZCFIWIBFSA-N -1 3 183.211 0.553 10 0 ACAEHM CN(C)CCn1[n-]c2c(c1=O)CCC2 54433578 343323751 /nfs/dbraw/zinc/32/37/51/343323751.db2.gz ZVDXACHYWAALGA-MRVPVSSYSA-N -1 3 195.266 0.546 10 0 ACAEHM CSCc1nccc(=O)[n-]1 54494266 343324969 /nfs/dbraw/zinc/32/49/69/343324969.db2.gz YUDYVOPCJZLSBK-UHFFFAOYSA-N -1 3 156.210 0.633 10 0 ACAEHM CN(C)CCc1n[n-]c(=S)[nH]1 57497385 343337880 /nfs/dbraw/zinc/33/78/80/343337880.db2.gz JJGLNVOKSGOLTM-UHFFFAOYSA-N -1 3 172.257 0.198 10 0 ACAEHM Cc1n[n-]c(-c2ccc[nH]c2=O)n1 58827424 343341430 /nfs/dbraw/zinc/34/14/30/343341430.db2.gz ZHIMQRZUJKVDFW-UHFFFAOYSA-N -1 3 176.179 0.468 10 0 ACAEHM Cc1nnc(-c2ccc[nH]c2=O)[n-]1 58827424 343341431 /nfs/dbraw/zinc/34/14/31/343341431.db2.gz ZHIMQRZUJKVDFW-UHFFFAOYSA-N -1 3 176.179 0.468 10 0 ACAEHM Cc1nc(-c2ccc[nH]c2=O)n[n-]1 58827424 343341432 /nfs/dbraw/zinc/34/14/32/343341432.db2.gz ZHIMQRZUJKVDFW-UHFFFAOYSA-N -1 3 176.179 0.468 10 0 ACAEHM CC(C)Oc1ccc(=O)[n-]n1 58826427 343341441 /nfs/dbraw/zinc/34/14/41/343341441.db2.gz NTEYBMZXSBDOEO-UHFFFAOYSA-N -1 3 154.169 0.557 10 0 ACAEHM N#CNc1ccc2c(c1)C(=O)[N-]C2=O 59190978 343343008 /nfs/dbraw/zinc/34/30/08/343343008.db2.gz UNZOICYXCZVNMJ-UHFFFAOYSA-N -1 3 187.158 0.463 10 0 ACAEHM Cc1cc([O-])coc1=O 59268756 343343674 /nfs/dbraw/zinc/34/36/74/343343674.db2.gz AZJRVCZONRSRSA-UHFFFAOYSA-N -1 3 126.111 0.654 10 0 ACAEHM C=C=C[C@@H](N)/C=C/C(=O)[O-] 59354597 343343973 /nfs/dbraw/zinc/34/39/73/343343973.db2.gz OAUFUFAXIHYBAA-BMMSZFGTSA-N -1 3 139.154 0.296 10 0 ACAEHM CC(C)CN1CC(=O)[N-]C1=O 59355576 343343978 /nfs/dbraw/zinc/34/39/78/343343978.db2.gz CVLUMUZNTNDSCH-UHFFFAOYSA-N -1 3 156.185 0.194 10 0 ACAEHM C=C=C[C@H](N)/C=C/C(=O)[O-] 59354596 343344127 /nfs/dbraw/zinc/34/41/27/343344127.db2.gz OAUFUFAXIHYBAA-OVCGOVNKSA-N -1 3 139.154 0.296 10 0 ACAEHM Nc1cnc(CC2CC2)[n-]c1=O 59621055 343346032 /nfs/dbraw/zinc/34/60/32/343346032.db2.gz DJYUJUAWBCSANK-UHFFFAOYSA-N -1 3 165.196 0.305 10 0 ACAEHM C[C@@H]1C[C@@H]1c1ncc(N)c(=O)[n-]1 59621006 343346039 /nfs/dbraw/zinc/34/60/39/343346039.db2.gz AEBBBWRLAUJJHD-UHNVWZDZSA-N -1 3 165.196 0.476 10 0 ACAEHM C[C@@H]1C[C@H]1c1ncc(N)c(=O)[n-]1 59621010 343346132 /nfs/dbraw/zinc/34/61/32/343346132.db2.gz AEBBBWRLAUJJHD-RFZPGFLSSA-N -1 3 165.196 0.476 10 0 ACAEHM C[C@H]1C[C@H]1c1ncc(N)c(=O)[n-]1 59621012 343346137 /nfs/dbraw/zinc/34/61/37/343346137.db2.gz AEBBBWRLAUJJHD-CRCLSJGQSA-N -1 3 165.196 0.476 10 0 ACAEHM CC(C)c1ncc(N)c(=O)[n-]1 59621047 343346151 /nfs/dbraw/zinc/34/61/51/343346151.db2.gz KZERBSLMQCUIRQ-UHFFFAOYSA-N -1 3 153.185 0.476 10 0 ACAEHM Nc1cnc(C2CCC2)[n-]c1=O 59621136 343346483 /nfs/dbraw/zinc/34/64/83/343346483.db2.gz YNHVWZLRACYFIQ-UHFFFAOYSA-N -1 3 165.196 0.620 10 0 ACAEHM O=C1[N-]C(=O)C(F)(F)CN1 59713144 343347255 /nfs/dbraw/zinc/34/72/55/343347255.db2.gz MVCVLRAEYZDZLZ-UHFFFAOYSA-N -1 3 150.084 0.301 10 0 ACAEHM O=C1CN(c2ccsc2)C(=O)[N-]1 59750334 343347504 /nfs/dbraw/zinc/34/75/04/343347504.db2.gz SOKOULPQJDDQPL-UHFFFAOYSA-N -1 3 182.204 0.804 10 0 ACAEHM COCc1ccc([O-])cn1 59772849 343347657 /nfs/dbraw/zinc/34/76/57/343347657.db2.gz YDOQSASKTRUPCT-UHFFFAOYSA-N -1 3 139.154 0.934 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(N)cc1 59796876 343347869 /nfs/dbraw/zinc/34/78/69/343347869.db2.gz JQYPYTDIMPRLAY-SECBINFHSA-N -1 3 180.207 0.527 10 0 ACAEHM O=C1[N-]C(=O)[C@H](c2ccsc2)N1 60392915 343353709 /nfs/dbraw/zinc/35/37/09/343353709.db2.gz XDHYEWMZMZUJDA-YFKPBYRVSA-N -1 3 182.204 0.629 10 0 ACAEHM O=C1[N-]C(=O)[C@H]([C@H]2CC=CCC2)N1 61569535 343357187 /nfs/dbraw/zinc/35/71/87/343357187.db2.gz AMDCHKCCJPJQAY-BQBZGAKWSA-N -1 3 180.207 0.551 10 0 ACAEHM O=C1[N-]C(=O)[C@@H]([C@@H]2CC=CCC2)N1 61569530 343357317 /nfs/dbraw/zinc/35/73/17/343357317.db2.gz AMDCHKCCJPJQAY-RNFRBKRXSA-N -1 3 180.207 0.551 10 0 ACAEHM O=C1[N-]C(=O)[C@H]([C@@H]2CC=CCC2)N1 61569534 343357414 /nfs/dbraw/zinc/35/74/14/343357414.db2.gz AMDCHKCCJPJQAY-RQJHMYQMSA-N -1 3 180.207 0.551 10 0 ACAEHM O=C1[N-]C(=O)[C@@H]([C@H]2CC=CCC2)N1 61569532 343357429 /nfs/dbraw/zinc/35/74/29/343357429.db2.gz AMDCHKCCJPJQAY-NKWVEPMBSA-N -1 3 180.207 0.551 10 0 ACAEHM C[C@H]1C[C@@H]1n1c(=O)[n-][nH]c1=S 61591273 343357745 /nfs/dbraw/zinc/35/77/45/343357745.db2.gz DQTFTUMELONENH-IMJSIDKUSA-N -1 3 171.225 0.815 10 0 ACAEHM CC(C)(C)n1c(=O)[n-][nH]c1=S 61591567 343357784 /nfs/dbraw/zinc/35/77/84/343357784.db2.gz UJQBBWDVRCSDFR-UHFFFAOYSA-N -1 3 173.241 0.989 10 0 ACAEHM C[C@H]1C[C@H]1n1c(=O)[n-][nH]c1=S 61591275 343357874 /nfs/dbraw/zinc/35/78/74/343357874.db2.gz DQTFTUMELONENH-IUYQGCFVSA-N -1 3 171.225 0.815 10 0 ACAEHM C[C@@H]1C[C@@H]1n1c(=O)[n-][nH]c1=S 61591272 343357911 /nfs/dbraw/zinc/35/79/11/343357911.db2.gz DQTFTUMELONENH-DMTCNVIQSA-N -1 3 171.225 0.815 10 0 ACAEHM CC(C)Cn1c(=O)[n-][nH]c1=S 61591632 343357939 /nfs/dbraw/zinc/35/79/39/343357939.db2.gz ISQWICUQJJOTPT-UHFFFAOYSA-N -1 3 173.241 0.890 10 0 ACAEHM O=c1[n-][nH]c(=S)n1C1CCC1 61591269 343357965 /nfs/dbraw/zinc/35/79/65/343357965.db2.gz UIBVDOZEPAUNFR-UHFFFAOYSA-N -1 3 171.225 0.959 10 0 ACAEHM CO[N-]S(=O)(=O)c1cccs1 62139398 343372008 /nfs/dbraw/zinc/37/20/08/343372008.db2.gz KBAUFLOEQRPLST-UHFFFAOYSA-N -1 3 193.249 0.588 10 0 ACAEHM C[C@]1(Cc2ccco2)NC(=O)[N-]C1=O 62772229 343379158 /nfs/dbraw/zinc/37/91/58/343379158.db2.gz XBOPGYKHGLGYNO-SECBINFHSA-N -1 3 194.190 0.420 10 0 ACAEHM C[C@@]1(Cc2ccco2)NC(=O)[N-]C1=O 62772228 343379495 /nfs/dbraw/zinc/37/94/95/343379495.db2.gz XBOPGYKHGLGYNO-VIFPVBQESA-N -1 3 194.190 0.420 10 0 ACAEHM O=C(c1ccc([O-])cc1)N1CC(O)C1 62808398 343380699 /nfs/dbraw/zinc/38/06/99/343380699.db2.gz GVOZTDFUZZNGRY-UHFFFAOYSA-N -1 3 193.202 0.209 10 0 ACAEHM Nc1c[nH]nc1C(=O)[N-]c1cnoc1 62812235 343381414 /nfs/dbraw/zinc/38/14/14/343381414.db2.gz LESKYXKRAZCYBO-UHFFFAOYSA-N -1 3 193.166 0.232 10 0 ACAEHM Cc1cc(F)c2[n-]c(=O)oc(=O)c2c1 62821902 343382541 /nfs/dbraw/zinc/38/25/41/343382541.db2.gz VKJDEABRFXKRRY-UHFFFAOYSA-N -1 3 195.149 0.929 10 0 ACAEHM Cn1nnnc1Oc1ccccc1[O-] 62939482 343386813 /nfs/dbraw/zinc/38/68/13/343386813.db2.gz YNRMFIYOOQFEFZ-UHFFFAOYSA-N -1 3 192.178 0.708 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](c2ccoc2)N1 63047552 343398342 /nfs/dbraw/zinc/39/83/42/343398342.db2.gz BPLRBENVEUXSAX-RXMQYKEDSA-N -1 3 166.136 0.160 10 0 ACAEHM Cc1nc2ccoc2c(=O)[n-]1 64033917 343407214 /nfs/dbraw/zinc/40/72/14/343407214.db2.gz JMRWFQHUTGWTFA-UHFFFAOYSA-N -1 3 150.137 0.825 10 0 ACAEHM CSCCn1c(=O)[n-][nH]c1=S 69015158 343421107 /nfs/dbraw/zinc/42/11/07/343421107.db2.gz YAKMJRVIQKOWEK-UHFFFAOYSA-N -1 3 191.281 0.597 10 0 ACAEHM CC[C@@H]1C[C@]2(CCO1)NC(=O)[N-]C2=O 69891888 343451354 /nfs/dbraw/zinc/45/13/54/343451354.db2.gz QSWHMRUQSSXVFD-MUWHJKNJSA-N -1 3 198.222 0.154 10 0 ACAEHM CC[C@H]1C[C@]2(CCO1)NC(=O)[N-]C2=O 69891890 343451366 /nfs/dbraw/zinc/45/13/66/343451366.db2.gz QSWHMRUQSSXVFD-RCOVLWMOSA-N -1 3 198.222 0.154 10 0 ACAEHM CC[C@@H]1C[C@@]2(CCO1)NC(=O)[N-]C2=O 69891891 343451803 /nfs/dbraw/zinc/45/18/03/343451803.db2.gz QSWHMRUQSSXVFD-HZGVNTEJSA-N -1 3 198.222 0.154 10 0 ACAEHM CC[C@H]1C[C@@]2(CCO1)NC(=O)[N-]C2=O 69891893 343451917 /nfs/dbraw/zinc/45/19/17/343451917.db2.gz QSWHMRUQSSXVFD-IMTBSYHQSA-N -1 3 198.222 0.154 10 0 ACAEHM O=Cc1c[n-]c(-c2cnccn2)n1 69906781 343455313 /nfs/dbraw/zinc/45/53/13/343455313.db2.gz VSIIVNGNRRUTFC-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1cnc(-c2ncccn2)[n-]1 69906767 343455431 /nfs/dbraw/zinc/45/54/31/343455431.db2.gz ONWOVYBTJHPUIE-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1c[n-]c(-c2ncccn2)n1 69906767 343455433 /nfs/dbraw/zinc/45/54/33/343455433.db2.gz ONWOVYBTJHPUIE-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM CC[N-]S(=O)(=O)c1c[nH]c(C)n1 69949294 343460393 /nfs/dbraw/zinc/46/03/93/343460393.db2.gz GBMJZEIVAROTCH-UHFFFAOYSA-N -1 3 189.240 0.016 10 0 ACAEHM NN=c1[n-]c(-c2cnccn2)cs1 70025208 343467431 /nfs/dbraw/zinc/46/74/31/343467431.db2.gz FINGOPCGSCUABR-UHFFFAOYSA-N -1 3 193.235 0.886 10 0 ACAEHM O=c1[n-]nc(-c2cscn2)o1 70030595 343468009 /nfs/dbraw/zinc/46/80/09/343468009.db2.gz ARQFWOXZUAWFDQ-UHFFFAOYSA-N -1 3 169.165 0.899 10 0 ACAEHM NC(=O)NC(=O)c1ccc([O-])cc1 70044971 343468369 /nfs/dbraw/zinc/46/83/69/343468369.db2.gz NUDPZMNURPORQE-UHFFFAOYSA-N -1 3 180.163 0.201 10 0 ACAEHM NC(=O)NC(=O)c1cccc([O-])c1 70044952 343468485 /nfs/dbraw/zinc/46/84/85/343468485.db2.gz YDJXVHQYDBNKAR-UHFFFAOYSA-N -1 3 180.163 0.201 10 0 ACAEHM Cc1ccc([O-])c(C(=O)NC(N)=O)c1 70044780 343468530 /nfs/dbraw/zinc/46/85/30/343468530.db2.gz HBUNCWYUPFCVBF-UHFFFAOYSA-N -1 3 194.190 0.509 10 0 ACAEHM Cc1cccc(C(=O)NC(N)=O)c1[O-] 70045132 343468867 /nfs/dbraw/zinc/46/88/67/343468867.db2.gz VPYQVNPDMVVHHM-UHFFFAOYSA-N -1 3 194.190 0.509 10 0 ACAEHM CC[C@@H](C)CN1CC(=O)[N-]C1=O 70064612 343473050 /nfs/dbraw/zinc/47/30/50/343473050.db2.gz IUHMNZBEDOGENN-ZCFIWIBFSA-N -1 3 170.212 0.584 10 0 ACAEHM O=C1CN(Cc2ccncc2)C(=O)[N-]1 70064622 343473060 /nfs/dbraw/zinc/47/30/60/343473060.db2.gz GIAGEQSEJANHRR-UHFFFAOYSA-N -1 3 191.190 0.133 10 0 ACAEHM CC[C@H](C)CN1CC(=O)[N-]C1=O 70064613 343473198 /nfs/dbraw/zinc/47/31/98/343473198.db2.gz IUHMNZBEDOGENN-LURJTMIESA-N -1 3 170.212 0.584 10 0 ACAEHM O=C1CN(Cc2cccs2)C(=O)[N-]1 70064682 343473250 /nfs/dbraw/zinc/47/32/50/343473250.db2.gz BAGLKYHNBQLRGK-UHFFFAOYSA-N -1 3 196.231 0.800 10 0 ACAEHM O=C1CN(Cc2ccsc2)C(=O)[N-]1 70064684 343473267 /nfs/dbraw/zinc/47/32/67/343473267.db2.gz IRJGBYUWDNNMST-UHFFFAOYSA-N -1 3 196.231 0.800 10 0 ACAEHM CC(C)CCN1CC(=O)[N-]C1=O 70064649 343473272 /nfs/dbraw/zinc/47/32/72/343473272.db2.gz ITGLHSNNCIYPID-UHFFFAOYSA-N -1 3 170.212 0.584 10 0 ACAEHM O=C1CN(Cc2cccnc2)C(=O)[N-]1 70064664 343473339 /nfs/dbraw/zinc/47/33/39/343473339.db2.gz XTGFPAWQXKLGQG-UHFFFAOYSA-N -1 3 191.190 0.133 10 0 ACAEHM O=C1CN(CC2CCCC2)C(=O)[N-]1 70064614 343473347 /nfs/dbraw/zinc/47/33/47/343473347.db2.gz OHVWXCKHGVBKNW-UHFFFAOYSA-N -1 3 182.223 0.728 10 0 ACAEHM [O-]C(=CC(F)(F)F)Nc1ncc[nH]1 70152891 343475240 /nfs/dbraw/zinc/47/52/40/343475240.db2.gz KHVWVROSWNWKPY-UHFFFAOYSA-N -1 3 193.128 0.723 10 0 ACAEHM CNC(=O)c1ccc(N)cc1[O-] 70187032 343477766 /nfs/dbraw/zinc/47/77/66/343477766.db2.gz APRLCUGELLTCFZ-UHFFFAOYSA-N -1 3 166.180 0.334 10 0 ACAEHM CONC(=O)c1cccc(OC)c1[O-] 70268191 343485957 /nfs/dbraw/zinc/48/59/57/343485957.db2.gz AFYLQMRBENNGLD-UHFFFAOYSA-N -1 3 197.190 0.692 10 0 ACAEHM CCO[N-]C(=O)C(C)C 70268093 343486132 /nfs/dbraw/zinc/48/61/32/343486132.db2.gz FJRPJTNROQXADK-UHFFFAOYSA-N -1 3 131.175 0.710 10 0 ACAEHM CO[N-]C(=O)/C=C/c1ccnn1C 70270440 343486476 /nfs/dbraw/zinc/48/64/76/343486476.db2.gz PSUYABOEFWXVAO-ONEGZZNKSA-N -1 3 181.195 0.111 10 0 ACAEHM CC(C)=CCN1CC(C(=O)[O-])C1 70569676 343494474 /nfs/dbraw/zinc/49/44/74/343494474.db2.gz QHJUUJKFXUGMCR-UHFFFAOYSA-N -1 3 169.224 0.969 10 0 ACAEHM C/C=C/CN1CC(C(=O)[O-])C1 70569671 343494680 /nfs/dbraw/zinc/49/46/80/343494680.db2.gz AGIFMIBEVHRBGK-NSCUHMNNSA-N -1 3 155.197 0.579 10 0 ACAEHM Clc1nnc(-c2cnccn2)[n-]1 70584180 343496344 /nfs/dbraw/zinc/49/63/44/343496344.db2.gz SFUMUOBLMUIINB-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1nc(-c2cnccn2)n[n-]1 70584180 343496346 /nfs/dbraw/zinc/49/63/46/343496346.db2.gz SFUMUOBLMUIINB-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1n[n-]c(-c2cnccn2)n1 70584180 343496347 /nfs/dbraw/zinc/49/63/47/343496347.db2.gz SFUMUOBLMUIINB-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1nnc(-c2ccncn2)[n-]1 70584120 343496568 /nfs/dbraw/zinc/49/65/68/343496568.db2.gz SRCKVSKZWMNXDX-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1n[n-]c(-c2ccncn2)n1 70584120 343496572 /nfs/dbraw/zinc/49/65/72/343496572.db2.gz SRCKVSKZWMNXDX-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM COCc1nnc(Cl)[n-]1 70584168 343496652 /nfs/dbraw/zinc/49/66/52/343496652.db2.gz TZEVJVYWEOPUHF-UHFFFAOYSA-N -1 3 147.565 0.605 10 0 ACAEHM COCc1n[n-]c(Cl)n1 70584168 343496653 /nfs/dbraw/zinc/49/66/53/343496653.db2.gz TZEVJVYWEOPUHF-UHFFFAOYSA-N -1 3 147.565 0.605 10 0 ACAEHM COCc1nc(Cl)n[n-]1 70584168 343496656 /nfs/dbraw/zinc/49/66/56/343496656.db2.gz TZEVJVYWEOPUHF-UHFFFAOYSA-N -1 3 147.565 0.605 10 0 ACAEHM CS(=O)(=O)Cc1nnc(Cl)[n-]1 70584173 343496666 /nfs/dbraw/zinc/49/66/66/343496666.db2.gz MEYWNWACJDJMFO-UHFFFAOYSA-N -1 3 195.631 0.003 10 0 ACAEHM CS(=O)(=O)Cc1n[n-]c(Cl)n1 70584173 343496668 /nfs/dbraw/zinc/49/66/68/343496668.db2.gz MEYWNWACJDJMFO-UHFFFAOYSA-N -1 3 195.631 0.003 10 0 ACAEHM Cc1c(N)nc(NC2CC2)[n-]c1=O 70597357 343500527 /nfs/dbraw/zinc/50/05/27/343500527.db2.gz KVMPRXMHTZRRSA-UHFFFAOYSA-N -1 3 180.211 0.235 10 0 ACAEHM CCc1cc(=O)[n-]c(NC2CC2)n1 70597361 343500739 /nfs/dbraw/zinc/50/07/39/343500739.db2.gz NSQMXGYFRFREFQ-UHFFFAOYSA-N -1 3 179.223 0.907 10 0 ACAEHM CC(C)(C)OC(=O)c1nnc(N)[n-]1 70602551 343501493 /nfs/dbraw/zinc/50/14/93/343501493.db2.gz BWZNXCXYUQSOGS-UHFFFAOYSA-N -1 3 184.199 0.342 10 0 ACAEHM CC(C)(C)OC(=O)c1n[n-]c(N)n1 70602551 343501494 /nfs/dbraw/zinc/50/14/94/343501494.db2.gz BWZNXCXYUQSOGS-UHFFFAOYSA-N -1 3 184.199 0.342 10 0 ACAEHM CC(C)(C)OC(=O)c1nc(N)n[n-]1 70602551 343501497 /nfs/dbraw/zinc/50/14/97/343501497.db2.gz BWZNXCXYUQSOGS-UHFFFAOYSA-N -1 3 184.199 0.342 10 0 ACAEHM Nc1nnc(C(=O)OC2CCC2)[n-]1 70602586 343501773 /nfs/dbraw/zinc/50/17/73/343501773.db2.gz FMDXIJKMLHHDCB-UHFFFAOYSA-N -1 3 182.183 0.096 10 0 ACAEHM Nc1nc(C(=O)OC2CCC2)n[n-]1 70602586 343501777 /nfs/dbraw/zinc/50/17/77/343501777.db2.gz FMDXIJKMLHHDCB-UHFFFAOYSA-N -1 3 182.183 0.096 10 0 ACAEHM Nc1n[n-]c(C(=O)OC2CCC2)n1 70602586 343501780 /nfs/dbraw/zinc/50/17/80/343501780.db2.gz FMDXIJKMLHHDCB-UHFFFAOYSA-N -1 3 182.183 0.096 10 0 ACAEHM Nc1nnc(C(=O)OC2CCCC2)[n-]1 70602555 343502006 /nfs/dbraw/zinc/50/20/06/343502006.db2.gz CQOFOBZUQSVEPI-UHFFFAOYSA-N -1 3 196.210 0.486 10 0 ACAEHM Nc1nc(C(=O)OC2CCCC2)n[n-]1 70602555 343502008 /nfs/dbraw/zinc/50/20/08/343502008.db2.gz CQOFOBZUQSVEPI-UHFFFAOYSA-N -1 3 196.210 0.486 10 0 ACAEHM Nc1n[n-]c(C(=O)OC2CCCC2)n1 70602555 343502010 /nfs/dbraw/zinc/50/20/10/343502010.db2.gz CQOFOBZUQSVEPI-UHFFFAOYSA-N -1 3 196.210 0.486 10 0 ACAEHM CCc1c(N)nc(NC2CC2)[n-]c1=O 70622019 343505090 /nfs/dbraw/zinc/50/50/90/343505090.db2.gz ZJARZJBNSZHRFP-UHFFFAOYSA-N -1 3 194.238 0.489 10 0 ACAEHM O=C([O-])CC1(N2CCOCC2)CCC1 70821491 343533818 /nfs/dbraw/zinc/53/38/18/343533818.db2.gz VFDLLSFRALXYLC-UHFFFAOYSA-N -1 3 199.250 0.716 10 0 ACAEHM O=S(=O)([N-]c1cn[nH]c1)C1CC1 70909764 343541380 /nfs/dbraw/zinc/54/13/80/343541380.db2.gz MGFBBTNINDCWLJ-UHFFFAOYSA-N -1 3 187.224 0.314 10 0 ACAEHM CNCc1nc(C(F)F)cc(=O)[n-]1 70947438 343542312 /nfs/dbraw/zinc/54/23/12/343542312.db2.gz LTUMXRLDTZENHO-UHFFFAOYSA-N -1 3 189.165 0.427 10 0 ACAEHM CNCc1nc(C)c(C(C)C)c(=O)[n-]1 70947442 343542544 /nfs/dbraw/zinc/54/25/44/343542544.db2.gz CXZODZPOMJNDBP-UHFFFAOYSA-N -1 3 195.266 0.921 10 0 ACAEHM CNCc1nc2c(c(=O)[n-]1)CCCC2 70947501 343542551 /nfs/dbraw/zinc/54/25/51/343542551.db2.gz AUJJSBLADPVUEE-UHFFFAOYSA-N -1 3 193.250 0.368 10 0 ACAEHM CC(C)c1cc(=O)[n-]c([C@@H](C)N)n1 70947649 343542759 /nfs/dbraw/zinc/54/27/59/343542759.db2.gz WZAJVGRGPPJNHA-ZCFIWIBFSA-N -1 3 181.239 0.913 10 0 ACAEHM C[C@H](N)c1nc(C(F)F)cc(=O)[n-]1 70947574 343542817 /nfs/dbraw/zinc/54/28/17/343542817.db2.gz DBMMVBNBICLOEM-VKHMYHEASA-N -1 3 189.165 0.727 10 0 ACAEHM CC[C@@H](N)c1nc(C)c(C)c(=O)[n-]1 70947942 343542924 /nfs/dbraw/zinc/54/29/24/343542924.db2.gz OKBRNFVGXBLWGL-SSDOTTSWSA-N -1 3 181.239 0.797 10 0 ACAEHM CC[C@@H](N)c1nc2c(c(=O)[n-]1)CCC2 70948014 343542947 /nfs/dbraw/zinc/54/29/47/343542947.db2.gz SGLNKIHWXXOODO-SSDOTTSWSA-N -1 3 193.250 0.668 10 0 ACAEHM C[C@H](N)c1nc2c(c(=O)[n-]1)CCC2 70947710 343543080 /nfs/dbraw/zinc/54/30/80/343543080.db2.gz ULOWFSTWIOEOCN-YFKPBYRVSA-N -1 3 179.223 0.278 10 0 ACAEHM CCc1c(C)nc([C@H](C)N)[n-]c1=O 70947670 343543143 /nfs/dbraw/zinc/54/31/43/343543143.db2.gz FGKJEENJTSTDMM-YFKPBYRVSA-N -1 3 181.239 0.660 10 0 ACAEHM Cc1nc([C@@H](N)C2CC2)[n-]c(=O)c1C 70948496 343543150 /nfs/dbraw/zinc/54/31/50/343543150.db2.gz JESYZDXRBOPHLA-QMMMGPOBSA-N -1 3 193.250 0.797 10 0 ACAEHM CCc1c(C)nc([C@@H](C)N)[n-]c1=O 70947666 343543153 /nfs/dbraw/zinc/54/31/53/343543153.db2.gz FGKJEENJTSTDMM-RXMQYKEDSA-N -1 3 181.239 0.660 10 0 ACAEHM Cc1cc(=O)[n-]c(CNC(C)C)n1 70948982 343543631 /nfs/dbraw/zinc/54/36/31/343543631.db2.gz XPCGLJGBYVLIIC-UHFFFAOYSA-N -1 3 181.239 0.576 10 0 ACAEHM CCNCc1nc(C)c(C)c(=O)[n-]1 70948915 343543515 /nfs/dbraw/zinc/54/35/15/343543515.db2.gz CUWVYUDTWLXEFF-UHFFFAOYSA-N -1 3 181.239 0.496 10 0 ACAEHM Cc1nc(CNC2CC2)[n-]c(=O)c1C 70949084 343543627 /nfs/dbraw/zinc/54/36/27/343543627.db2.gz IUGHBSWSUQUGHQ-UHFFFAOYSA-N -1 3 193.250 0.639 10 0 ACAEHM C[C@H](N)c1nc(C2CC2)cc(=O)[n-]1 71009127 343547623 /nfs/dbraw/zinc/54/76/23/343547623.db2.gz PLWWEPVMUINNDZ-YFKPBYRVSA-N -1 3 179.223 0.667 10 0 ACAEHM NCc1nc2c(c(=O)[n-]1)CCCCC2 71002795 343547684 /nfs/dbraw/zinc/54/76/84/343547684.db2.gz OJTMLWHMLOCNHR-UHFFFAOYSA-N -1 3 193.250 0.498 10 0 ACAEHM CNCc1nc(C2CC2)cc(=O)[n-]1 71009121 343547720 /nfs/dbraw/zinc/54/77/20/343547720.db2.gz LDRGXVIFJYZESA-UHFFFAOYSA-N -1 3 179.223 0.779 10 0 ACAEHM CN(C)c1nc(C2CC2)cc(=O)[n-]1 71003404 343547748 /nfs/dbraw/zinc/54/77/48/343547748.db2.gz JUPVKPCUNSNHHW-UHFFFAOYSA-N -1 3 179.223 0.713 10 0 ACAEHM CC(C)(C)[C@@H](N)c1nccc(=O)[n-]1 71024814 343549210 /nfs/dbraw/zinc/54/92/10/343549210.db2.gz KMCQMSGTAFWVCW-ZETCQYMHSA-N -1 3 181.239 0.816 10 0 ACAEHM CC(C)(C)[C@H](N)c1nccc(=O)[n-]1 71024813 343549553 /nfs/dbraw/zinc/54/95/53/343549553.db2.gz KMCQMSGTAFWVCW-SSDOTTSWSA-N -1 3 181.239 0.816 10 0 ACAEHM Cc1cc(=O)[n-]c([C@@H](N)C(C)C)n1 71396822 343552304 /nfs/dbraw/zinc/55/23/04/343552304.db2.gz FEOUXBRYYNGUJJ-QMMMGPOBSA-N -1 3 181.239 0.734 10 0 ACAEHM Cc1cc(=O)[n-]c([C@H](N)C(C)C)n1 71396821 343552385 /nfs/dbraw/zinc/55/23/85/343552385.db2.gz FEOUXBRYYNGUJJ-MRVPVSSYSA-N -1 3 181.239 0.734 10 0 ACAEHM Cc1cc(=O)[n-]c([C@H](N)C2CC2)n1 71396859 343552470 /nfs/dbraw/zinc/55/24/70/343552470.db2.gz QMEKFAYYGJGGDY-MRVPVSSYSA-N -1 3 179.223 0.488 10 0 ACAEHM CCNc1nc(CC)cc(=O)[n-]1 71418585 343553038 /nfs/dbraw/zinc/55/30/38/343553038.db2.gz CHBRTCNYPJVXGU-UHFFFAOYSA-N -1 3 167.212 0.764 10 0 ACAEHM C[C@H]1N[C@H](C(=O)[O-])Cc2[nH]cnc21 71478764 343553438 /nfs/dbraw/zinc/55/34/38/343553438.db2.gz XTSJJYNGLGHMEP-XINAWCOVSA-N -1 3 181.195 0.070 10 0 ACAEHM C[C@H]1N[C@H](C(=O)[O-])Cc2nc[nH]c21 71478764 343553439 /nfs/dbraw/zinc/55/34/39/343553439.db2.gz XTSJJYNGLGHMEP-XINAWCOVSA-N -1 3 181.195 0.070 10 0 ACAEHM CCC(N)(CC)c1nc(N)cc(=O)[n-]1 71859350 343559452 /nfs/dbraw/zinc/55/94/52/343559452.db2.gz ZJTZNIIRGQZDTF-UHFFFAOYSA-N -1 3 196.254 0.326 10 0 ACAEHM Cc1[nH]c(C)c2c1C(=O)[N-]C2=O 72416651 343570434 /nfs/dbraw/zinc/57/04/34/343570434.db2.gz UVLIVHFNMWGLEP-UHFFFAOYSA-N -1 3 164.164 0.515 10 0 ACAEHM Cc1nc(C)c(C=O)c(=O)[n-]1 76589284 343579594 /nfs/dbraw/zinc/57/95/94/343579594.db2.gz SYQKIBHUNFXIDV-UHFFFAOYSA-N -1 3 152.153 0.199 10 0 ACAEHM CS(=O)(=O)c1nc2cccnc2[n-]1 82385258 343599726 /nfs/dbraw/zinc/59/97/26/343599726.db2.gz PXVMYICIDHNCHW-UHFFFAOYSA-N -1 3 197.219 0.361 10 0 ACAEHM CS(=O)(=O)c1nc2ccc[n-]c-2n1 82385258 343599727 /nfs/dbraw/zinc/59/97/27/343599727.db2.gz PXVMYICIDHNCHW-UHFFFAOYSA-N -1 3 197.219 0.361 10 0 ACAEHM CN1C[C@@H](C(F)(F)F)[C@@H](C(=O)[O-])C1 82385374 343599756 /nfs/dbraw/zinc/59/97/56/343599756.db2.gz BSUNKTIHEYAQOW-CRCLSJGQSA-N -1 3 197.156 0.811 10 0 ACAEHM CN1CCn2cnc(C(=O)[O-])c2C1 82397460 343600797 /nfs/dbraw/zinc/60/07/97/343600797.db2.gz SPXFNCMMIVMYBL-UHFFFAOYSA-N -1 3 181.195 0.027 10 0 ACAEHM COCCNCc1nc(C)ccc1[O-] 82420313 343603872 /nfs/dbraw/zinc/60/38/72/343603872.db2.gz UOHYLZUYIIHRQG-UHFFFAOYSA-N -1 3 196.250 0.832 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)CCCN2 82664024 343609641 /nfs/dbraw/zinc/60/96/41/343609641.db2.gz QIGMOIXDDXDQFC-UHFFFAOYSA-N -1 3 165.196 0.436 10 0 ACAEHM Cc1ccc([O-])c(CNCCO)n1 82717383 343611399 /nfs/dbraw/zinc/61/13/99/343611399.db2.gz NEQIOYBUUIQBBN-UHFFFAOYSA-N -1 3 182.223 0.178 10 0 ACAEHM CC(C)[C@H](C)CNC(=O)c1c[n-]nn1 82828936 343613016 /nfs/dbraw/zinc/61/30/16/343613016.db2.gz OMPPMXDMSAQNNB-SSDOTTSWSA-N -1 3 196.254 0.827 10 0 ACAEHM CC(C)[C@H](C)CNC(=O)c1cnn[n-]1 82828936 343613018 /nfs/dbraw/zinc/61/30/18/343613018.db2.gz OMPPMXDMSAQNNB-SSDOTTSWSA-N -1 3 196.254 0.827 10 0 ACAEHM CC(C)[C@H](C)CNC(=O)c1cn[n-]n1 82828936 343613019 /nfs/dbraw/zinc/61/30/19/343613019.db2.gz OMPPMXDMSAQNNB-SSDOTTSWSA-N -1 3 196.254 0.827 10 0 ACAEHM CC(C)[C@@H](C)CNC(=O)c1c[n-]nn1 82828935 343613046 /nfs/dbraw/zinc/61/30/46/343613046.db2.gz OMPPMXDMSAQNNB-ZETCQYMHSA-N -1 3 196.254 0.827 10 0 ACAEHM CC(C)[C@@H](C)CNC(=O)c1cnn[n-]1 82828935 343613048 /nfs/dbraw/zinc/61/30/48/343613048.db2.gz OMPPMXDMSAQNNB-ZETCQYMHSA-N -1 3 196.254 0.827 10 0 ACAEHM CC(C)[C@@H](C)CNC(=O)c1cn[n-]n1 82828935 343613050 /nfs/dbraw/zinc/61/30/50/343613050.db2.gz OMPPMXDMSAQNNB-ZETCQYMHSA-N -1 3 196.254 0.827 10 0 ACAEHM CN(C)Cc1ccc(C(=O)[O-])nc1 83119822 343616557 /nfs/dbraw/zinc/61/65/57/343616557.db2.gz VFARXQRWYIRHKI-UHFFFAOYSA-N -1 3 180.207 0.841 10 0 ACAEHM N=C(N)c1ncccc1[O-] 83574147 343621414 /nfs/dbraw/zinc/62/14/14/343621414.db2.gz MHBWLFBRFFFVTI-UHFFFAOYSA-N -1 3 137.142 0.071 10 0 ACAEHM Cc1nc2c(nnn2C(C)C)c(=O)[n-]1 88262069 343669822 /nfs/dbraw/zinc/66/98/22/343669822.db2.gz HDOGEAZSQWYAQH-UHFFFAOYSA-N -1 3 193.210 0.816 10 0 ACAEHM C[C@@H](NC(=O)c1c[n-]nn1)C1CC1 88330256 343670907 /nfs/dbraw/zinc/67/09/07/343670907.db2.gz NOPKLQUGIQJDMA-RXMQYKEDSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H](NC(=O)c1cnn[n-]1)C1CC1 88330256 343670908 /nfs/dbraw/zinc/67/09/08/343670908.db2.gz NOPKLQUGIQJDMA-RXMQYKEDSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H](NC(=O)c1cn[n-]n1)C1CC1 88330256 343670910 /nfs/dbraw/zinc/67/09/10/343670910.db2.gz NOPKLQUGIQJDMA-RXMQYKEDSA-N -1 3 180.211 0.333 10 0 ACAEHM CC(C)[C@H](C)NC(=O)c1c[n-]nn1 88330155 343671100 /nfs/dbraw/zinc/67/11/00/343671100.db2.gz LZRZIVHBMBLEFI-LURJTMIESA-N -1 3 182.227 0.579 10 0 ACAEHM CC(C)[C@H](C)NC(=O)c1cnn[n-]1 88330155 343671103 /nfs/dbraw/zinc/67/11/03/343671103.db2.gz LZRZIVHBMBLEFI-LURJTMIESA-N -1 3 182.227 0.579 10 0 ACAEHM CC(C)[C@H](C)NC(=O)c1cn[n-]n1 88330155 343671105 /nfs/dbraw/zinc/67/11/05/343671105.db2.gz LZRZIVHBMBLEFI-LURJTMIESA-N -1 3 182.227 0.579 10 0 ACAEHM CC(C)[C@@H](C)NC(=O)c1c[n-]nn1 88330153 343671316 /nfs/dbraw/zinc/67/13/16/343671316.db2.gz LZRZIVHBMBLEFI-ZCFIWIBFSA-N -1 3 182.227 0.579 10 0 ACAEHM CC(C)[C@@H](C)NC(=O)c1cnn[n-]1 88330153 343671318 /nfs/dbraw/zinc/67/13/18/343671318.db2.gz LZRZIVHBMBLEFI-ZCFIWIBFSA-N -1 3 182.227 0.579 10 0 ACAEHM CC(C)[C@@H](C)NC(=O)c1cn[n-]n1 88330153 343671320 /nfs/dbraw/zinc/67/13/20/343671320.db2.gz LZRZIVHBMBLEFI-ZCFIWIBFSA-N -1 3 182.227 0.579 10 0 ACAEHM CC[C@@H](NC(=O)c1c[n-]nn1)C(C)C 88425557 343671566 /nfs/dbraw/zinc/67/15/66/343671566.db2.gz YPQLPCOIJMXIPY-SSDOTTSWSA-N -1 3 196.254 0.969 10 0 ACAEHM CC[C@@H](NC(=O)c1cnn[n-]1)C(C)C 88425557 343671570 /nfs/dbraw/zinc/67/15/70/343671570.db2.gz YPQLPCOIJMXIPY-SSDOTTSWSA-N -1 3 196.254 0.969 10 0 ACAEHM CC[C@@H](NC(=O)c1cn[n-]n1)C(C)C 88425557 343671573 /nfs/dbraw/zinc/67/15/73/343671573.db2.gz YPQLPCOIJMXIPY-SSDOTTSWSA-N -1 3 196.254 0.969 10 0 ACAEHM CC[C@H](NC(=O)c1cn[n-]n1)C(C)C 88425556 343671908 /nfs/dbraw/zinc/67/19/08/343671908.db2.gz YPQLPCOIJMXIPY-ZETCQYMHSA-N -1 3 196.254 0.969 10 0 ACAEHM Cc1cc(=O)c2c[n-]n(O)c-2c1N 89200757 343672770 /nfs/dbraw/zinc/67/27/70/343672770.db2.gz NTEQMEIJUOINIT-UHFFFAOYSA-N -1 3 179.179 0.870 10 0 ACAEHM Cc1cc([O-])c2cnn(O)c2c1N 89200757 343672774 /nfs/dbraw/zinc/67/27/74/343672774.db2.gz NTEQMEIJUOINIT-UHFFFAOYSA-N -1 3 179.179 0.870 10 0 ACAEHM Cc1cc([O-])c2cnn(N)c2c1N 89200772 343672782 /nfs/dbraw/zinc/67/27/82/343672782.db2.gz ZKHPRSGBDPNIII-UHFFFAOYSA-N -1 3 178.195 0.346 10 0 ACAEHM Cc1cc(N)c2n(N)[n-]cc-2c1=O 89200771 343672955 /nfs/dbraw/zinc/67/29/55/343672955.db2.gz DJJOGEVLTXQTHU-UHFFFAOYSA-N -1 3 178.195 0.346 10 0 ACAEHM Cc1cc(N)c2c(cnn2N)c1[O-] 89200771 343672957 /nfs/dbraw/zinc/67/29/57/343672957.db2.gz DJJOGEVLTXQTHU-UHFFFAOYSA-N -1 3 178.195 0.346 10 0 ACAEHM CC(C)Cc1nc2[n-]ncc2c(=O)[nH]1 89222330 343673739 /nfs/dbraw/zinc/67/37/39/343673739.db2.gz MZLJXJIJLIICKT-UHFFFAOYSA-N -1 3 192.222 0.845 10 0 ACAEHM Cc1ccc2c(n1)[N-]C(=O)C2=O 89221174 343673938 /nfs/dbraw/zinc/67/39/38/343673938.db2.gz KIVPNZCZJRAVGU-UHFFFAOYSA-N -1 3 162.148 0.525 10 0 ACAEHM Cc1nc2c(c(=O)[n-]1)CC(=O)CC2 91366096 343677958 /nfs/dbraw/zinc/67/79/58/343677958.db2.gz GYTYSDHRTTXYAW-UHFFFAOYSA-N -1 3 178.191 0.136 10 0 ACAEHM CC1=NC(O)C(=S)C(=O)[N-]1 91365952 343678001 /nfs/dbraw/zinc/67/80/01/343678001.db2.gz PPHXXEIXGZTMQJ-UHFFFAOYSA-N -1 3 158.182 0.073 10 0 ACAEHM COC(=O)c1c[n-]c2cc[nH]c(=O)c12 95626743 343684410 /nfs/dbraw/zinc/68/44/10/343684410.db2.gz IJXVZVRRRUBHBW-UHFFFAOYSA-N -1 3 192.174 0.643 10 0 ACAEHM Cc1cc(C(N)=O)ccc1[O-] 95710924 343686077 /nfs/dbraw/zinc/68/60/77/343686077.db2.gz DRJMQBVABWEWOK-UHFFFAOYSA-N -1 3 151.165 0.800 10 0 ACAEHM Cc1[nH]c2[nH]c(=O)c([O-])c(N)c2c1C 95937993 343691538 /nfs/dbraw/zinc/69/15/38/343691538.db2.gz NCEIBAYTHAZAGA-UHFFFAOYSA-N -1 3 193.206 0.761 10 0 ACAEHM Cc1cnc(C2CC2)[n-]c1=O 96311370 343695306 /nfs/dbraw/zinc/69/53/06/343695306.db2.gz SMRHVBWCPQJUEV-UHFFFAOYSA-N -1 3 150.181 0.956 10 0 ACAEHM O=c1[nH]nc2[n-]cc(F)cc1-2 96321026 343696493 /nfs/dbraw/zinc/69/64/93/343696493.db2.gz ZZANROYSTHVGRO-UHFFFAOYSA-N -1 3 153.116 0.803 10 0 ACAEHM Cc1ccc([C@@H]2NC(=O)[N-]C2=O)o1 106057459 343737545 /nfs/dbraw/zinc/73/75/45/343737545.db2.gz JQHPXJDRNZLETG-LURJTMIESA-N -1 3 180.163 0.469 10 0 ACAEHM Cc1[n-]n(C(C)C)c(=O)c1CN 106844013 343738692 /nfs/dbraw/zinc/73/86/92/343738692.db2.gz JYWGHNPSMURGAS-UHFFFAOYSA-N -1 3 169.228 0.937 10 0 ACAEHM CCn1[n-]c(C)c(CN)c1=O 106844010 343738809 /nfs/dbraw/zinc/73/88/09/343738809.db2.gz QACBWFOGFUZOEK-UHFFFAOYSA-N -1 3 155.201 0.376 10 0 ACAEHM CN(CC(=O)[O-])C1CSC1 107120034 343741513 /nfs/dbraw/zinc/74/15/13/343741513.db2.gz MGZBUDIUZLLGOC-UHFFFAOYSA-N -1 3 161.226 0.118 10 0 ACAEHM CN1CC2(C[C@@H]2C(=O)[O-])C1 107156712 343744458 /nfs/dbraw/zinc/74/44/58/343744458.db2.gz IAEYBLJZUSVSQI-RXMQYKEDSA-N -1 3 141.170 0.023 10 0 ACAEHM CN1CC2(C[C@H]2C(=O)[O-])C1 107156713 343744883 /nfs/dbraw/zinc/74/48/83/343744883.db2.gz IAEYBLJZUSVSQI-YFKPBYRVSA-N -1 3 141.170 0.023 10 0 ACAEHM O=C([O-])C1(CN2CCOCC2)CCC1 107189251 343747361 /nfs/dbraw/zinc/74/73/61/343747361.db2.gz GVKOOXOAODQEOH-UHFFFAOYSA-N -1 3 199.250 0.574 10 0 ACAEHM O=C([O-])CN1CC(N2CCCCC2)C1 107188790 343747488 /nfs/dbraw/zinc/74/74/88/343747488.db2.gz BWPWMXHAIUCACA-UHFFFAOYSA-N -1 3 198.266 0.241 10 0 ACAEHM C/C(=C\CN(C)C)C(=O)[O-] 112963354 343756178 /nfs/dbraw/zinc/75/61/78/343756178.db2.gz JEYWPXPNDSAZDM-GQCTYLIASA-N -1 3 143.186 0.579 10 0 ACAEHM NC(=O)c1c(Cl)ccc(N)c1[O-] 113309866 343758200 /nfs/dbraw/zinc/75/82/00/343758200.db2.gz ZUGBXAMVNYSFEJ-UHFFFAOYSA-N -1 3 186.598 0.727 10 0 ACAEHM COc1cc(C)c2c(c1)C(=O)[N-]C2=O 113703333 343759898 /nfs/dbraw/zinc/75/98/98/343759898.db2.gz XLTJAXXOAHGGOW-UHFFFAOYSA-N -1 3 191.186 0.887 10 0 ACAEHM COc1cccc2c(=O)[n-]nnc12 114746383 343764067 /nfs/dbraw/zinc/76/40/67/343764067.db2.gz YJZPDVBZHWFGHX-UHFFFAOYSA-N -1 3 177.163 0.327 10 0 ACAEHM O=c1[n-]nnc2cccc(F)c12 114745913 343764361 /nfs/dbraw/zinc/76/43/61/343764361.db2.gz FQNFELYQJUZOCU-UHFFFAOYSA-N -1 3 165.127 0.457 10 0 ACAEHM Nc1nc(Br)ncc1[O-] 115885650 343767961 /nfs/dbraw/zinc/76/79/61/343767961.db2.gz GOYQSQXNYNLFGS-UHFFFAOYSA-N -1 3 190.000 0.527 10 0 ACAEHM Cn1[n-]c(=O)c2c(N)cccc21 116664726 343770061 /nfs/dbraw/zinc/77/00/61/343770061.db2.gz GLVSQLHGXDWOJF-UHFFFAOYSA-N -1 3 163.180 0.449 10 0 ACAEHM O=c1[n-]nnc2cc(F)c(F)cc12 117292799 343772621 /nfs/dbraw/zinc/77/26/21/343772621.db2.gz UYZXBAFXICWXRH-UHFFFAOYSA-N -1 3 183.117 0.596 10 0 ACAEHM COCc1nc(C)ncc1[O-] 118071387 343774504 /nfs/dbraw/zinc/77/45/04/343774504.db2.gz QHXGMSVDOCRMSA-UHFFFAOYSA-N -1 3 154.169 0.637 10 0 ACAEHM O=C([O-])[C@@H]1CN(CCC2=CC2)CCO1 118693335 343776208 /nfs/dbraw/zinc/77/62/08/343776208.db2.gz DHCHEEHOJRITPS-VIFPVBQESA-N -1 3 197.234 0.492 10 0 ACAEHM O=C([O-])[C@H]1CN(CCC2=CC2)CCO1 118693337 343776260 /nfs/dbraw/zinc/77/62/60/343776260.db2.gz DHCHEEHOJRITPS-SECBINFHSA-N -1 3 197.234 0.492 10 0 ACAEHM O=C(NCCCC1CC1)c1c[n-]nn1 124650349 343787747 /nfs/dbraw/zinc/78/77/47/343787747.db2.gz VXWRHMVECYMNDH-UHFFFAOYSA-N -1 3 194.238 0.725 10 0 ACAEHM O=C(NCCCC1CC1)c1cnn[n-]1 124650349 343787748 /nfs/dbraw/zinc/78/77/48/343787748.db2.gz VXWRHMVECYMNDH-UHFFFAOYSA-N -1 3 194.238 0.725 10 0 ACAEHM O=C(NCCCC1CC1)c1cn[n-]n1 124650349 343787749 /nfs/dbraw/zinc/78/77/49/343787749.db2.gz VXWRHMVECYMNDH-UHFFFAOYSA-N -1 3 194.238 0.725 10 0 ACAEHM COc1nnc(NC(=O)C2CCC2)[n-]1 126771404 343797219 /nfs/dbraw/zinc/79/72/19/343797219.db2.gz CPRIANPFUPIPLS-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM COc1nc(NC(=O)C2CCC2)n[n-]1 126771404 343797221 /nfs/dbraw/zinc/79/72/21/343797221.db2.gz CPRIANPFUPIPLS-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM COc1n[n-]c(NC(=O)C2CCC2)n1 126771404 343797223 /nfs/dbraw/zinc/79/72/23/343797223.db2.gz CPRIANPFUPIPLS-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM COc1nnc(NC(=O)C(C)C)[n-]1 126795515 343797303 /nfs/dbraw/zinc/79/73/03/343797303.db2.gz QCLUSHOBHUHHRY-UHFFFAOYSA-N -1 3 184.199 0.408 10 0 ACAEHM COc1nc(NC(=O)C(C)C)n[n-]1 126795515 343797305 /nfs/dbraw/zinc/79/73/05/343797305.db2.gz QCLUSHOBHUHHRY-UHFFFAOYSA-N -1 3 184.199 0.408 10 0 ACAEHM COc1n[n-]c(NC(=O)C(C)C)n1 126795515 343797306 /nfs/dbraw/zinc/79/73/06/343797306.db2.gz QCLUSHOBHUHHRY-UHFFFAOYSA-N -1 3 184.199 0.408 10 0 ACAEHM CC[C@@H](C)C(=O)Nc1nnc(OC)[n-]1 126770004 343797326 /nfs/dbraw/zinc/79/73/26/343797326.db2.gz VSOUMDREXKBYBH-RXMQYKEDSA-N -1 3 198.226 0.798 10 0 ACAEHM CC[C@@H](C)C(=O)Nc1n[n-]c(OC)n1 126770004 343797329 /nfs/dbraw/zinc/79/73/29/343797329.db2.gz VSOUMDREXKBYBH-RXMQYKEDSA-N -1 3 198.226 0.798 10 0 ACAEHM CC[C@@H](C)C(=O)Nc1nc(OC)n[n-]1 126770004 343797331 /nfs/dbraw/zinc/79/73/31/343797331.db2.gz VSOUMDREXKBYBH-RXMQYKEDSA-N -1 3 198.226 0.798 10 0 ACAEHM COc1nnc(NC(=O)[C@H]2C[C@H]2C)[n-]1 126772637 343797337 /nfs/dbraw/zinc/79/73/37/343797337.db2.gz WSVIVWSFRIVHSO-UHNVWZDZSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1nc(NC(=O)[C@H]2C[C@H]2C)n[n-]1 126772637 343797340 /nfs/dbraw/zinc/79/73/40/343797340.db2.gz WSVIVWSFRIVHSO-UHNVWZDZSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1n[n-]c(NC(=O)[C@H]2C[C@H]2C)n1 126772637 343797342 /nfs/dbraw/zinc/79/73/42/343797342.db2.gz WSVIVWSFRIVHSO-UHNVWZDZSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1nnc(NC(=O)[C@@H]2C[C@H]2C)[n-]1 126773131 343797354 /nfs/dbraw/zinc/79/73/54/343797354.db2.gz WSVIVWSFRIVHSO-RFZPGFLSSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1nc(NC(=O)[C@@H]2C[C@H]2C)n[n-]1 126773131 343797355 /nfs/dbraw/zinc/79/73/55/343797355.db2.gz WSVIVWSFRIVHSO-RFZPGFLSSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1n[n-]c(NC(=O)[C@@H]2C[C@H]2C)n1 126773131 343797358 /nfs/dbraw/zinc/79/73/58/343797358.db2.gz WSVIVWSFRIVHSO-RFZPGFLSSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1n[n-]c(NC(=O)[C@H]2C[C@@H]2C)n1 126772876 343797424 /nfs/dbraw/zinc/79/74/24/343797424.db2.gz WSVIVWSFRIVHSO-WHFBIAKZSA-N -1 3 196.210 0.408 10 0 ACAEHM CC[C@H](C)C(=O)Nc1nnc(OC)[n-]1 126770245 343797452 /nfs/dbraw/zinc/79/74/52/343797452.db2.gz VSOUMDREXKBYBH-YFKPBYRVSA-N -1 3 198.226 0.798 10 0 ACAEHM CC[C@H](C)C(=O)Nc1n[n-]c(OC)n1 126770245 343797453 /nfs/dbraw/zinc/79/74/53/343797453.db2.gz VSOUMDREXKBYBH-YFKPBYRVSA-N -1 3 198.226 0.798 10 0 ACAEHM CC[C@H](C)C(=O)Nc1nc(OC)n[n-]1 126770245 343797456 /nfs/dbraw/zinc/79/74/56/343797456.db2.gz VSOUMDREXKBYBH-YFKPBYRVSA-N -1 3 198.226 0.798 10 0 ACAEHM COc1nnc(NC(=O)[C@@H]2C[C@@H]2C)[n-]1 126773360 343797475 /nfs/dbraw/zinc/79/74/75/343797475.db2.gz WSVIVWSFRIVHSO-CRCLSJGQSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1nc(NC(=O)[C@@H]2C[C@@H]2C)n[n-]1 126773360 343797477 /nfs/dbraw/zinc/79/74/77/343797477.db2.gz WSVIVWSFRIVHSO-CRCLSJGQSA-N -1 3 196.210 0.408 10 0 ACAEHM COc1n[n-]c(NC(=O)[C@@H]2C[C@@H]2C)n1 126773360 343797479 /nfs/dbraw/zinc/79/74/79/343797479.db2.gz WSVIVWSFRIVHSO-CRCLSJGQSA-N -1 3 196.210 0.408 10 0 ACAEHM CCCC(=O)Nc1nnc(OC)[n-]1 126817780 343797931 /nfs/dbraw/zinc/79/79/31/343797931.db2.gz TWMBSNNTADBFCM-UHFFFAOYSA-N -1 3 184.199 0.552 10 0 ACAEHM CCCC(=O)Nc1n[n-]c(OC)n1 126817780 343797934 /nfs/dbraw/zinc/79/79/34/343797934.db2.gz TWMBSNNTADBFCM-UHFFFAOYSA-N -1 3 184.199 0.552 10 0 ACAEHM CCCC(=O)Nc1nc(OC)n[n-]1 126817780 343797936 /nfs/dbraw/zinc/79/79/36/343797936.db2.gz TWMBSNNTADBFCM-UHFFFAOYSA-N -1 3 184.199 0.552 10 0 ACAEHM COc1nnc(NC(=O)CC(C)C)[n-]1 126807548 343797993 /nfs/dbraw/zinc/79/79/93/343797993.db2.gz HFDFYTRDIPYELH-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM COc1nc(NC(=O)CC(C)C)n[n-]1 126807548 343797995 /nfs/dbraw/zinc/79/79/95/343797995.db2.gz HFDFYTRDIPYELH-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM COc1n[n-]c(NC(=O)CC(C)C)n1 126807548 343797997 /nfs/dbraw/zinc/79/79/97/343797997.db2.gz HFDFYTRDIPYELH-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM O=C([O-])[C@H]1CC[C@H](CN2CC=CC2)O1 126890038 343798971 /nfs/dbraw/zinc/79/89/71/343798971.db2.gz HKBQDZMRRNCDPE-RKDXNWHRSA-N -1 3 197.234 0.490 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@H](CN2CC=CC2)O1 126890231 343799068 /nfs/dbraw/zinc/79/90/68/343799068.db2.gz HKBQDZMRRNCDPE-BDAKNGLRSA-N -1 3 197.234 0.490 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@H](CN2CC=CC2)O1 126889826 343799135 /nfs/dbraw/zinc/79/91/35/343799135.db2.gz HKBQDZMRRNCDPE-IUCAKERBSA-N -1 3 197.234 0.490 10 0 ACAEHM O=C([O-])[C@H]1CC[C@@H](CN2CC=CC2)O1 126889596 343799152 /nfs/dbraw/zinc/79/91/52/343799152.db2.gz HKBQDZMRRNCDPE-DTWKUNHWSA-N -1 3 197.234 0.490 10 0 ACAEHM C[C@H]1CN(/C=C/C(=O)[O-])CC[C@@H]1O 126988810 343801862 /nfs/dbraw/zinc/80/18/62/343801862.db2.gz NKVQCHJRJYJFGP-VKTMEOEOSA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@@H]1CN(/C=C/C(=O)[O-])CC[C@@H]1O 126988608 343802179 /nfs/dbraw/zinc/80/21/79/343802179.db2.gz NKVQCHJRJYJFGP-UPULXCRASA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@]1(C(=O)[N-]C#N)CCCCN1 127537736 343813260 /nfs/dbraw/zinc/81/32/60/343813260.db2.gz FJMLVBBRNRRZHP-MRVPVSSYSA-N -1 3 167.212 0.116 10 0 ACAEHM C[C@@]1(C(=O)[N-]C#N)CCCCN1 127537951 343813474 /nfs/dbraw/zinc/81/34/74/343813474.db2.gz FJMLVBBRNRRZHP-QMMMGPOBSA-N -1 3 167.212 0.116 10 0 ACAEHM C[C@@]1(c2n[nH]c(=O)[n-]2)CCCCN1 127654739 343816476 /nfs/dbraw/zinc/81/64/76/343816476.db2.gz DKFJRCJISBXJCF-QMMMGPOBSA-N -1 3 182.227 0.087 10 0 ACAEHM C[C@]1(c2n[nH]c(=O)[n-]2)CCCCN1 127654473 343816591 /nfs/dbraw/zinc/81/65/91/343816591.db2.gz DKFJRCJISBXJCF-MRVPVSSYSA-N -1 3 182.227 0.087 10 0 ACAEHM Cn1nc(-c2csnn2)[n-]c1=S 127729999 343817558 /nfs/dbraw/zinc/81/75/58/343817558.db2.gz PDQKTSLYTKREDP-UHFFFAOYSA-N -1 3 199.264 0.622 10 0 ACAEHM Cn1nc(-c2cc[nH]n2)[n-]c1=S 127728331 343817746 /nfs/dbraw/zinc/81/77/46/343817746.db2.gz LOQNEEJNSYOCHQ-UHFFFAOYSA-N -1 3 181.224 0.494 10 0 ACAEHM Cn1nc([C@@H]2CCCO2)[n-]c1=S 127735730 343817928 /nfs/dbraw/zinc/81/79/28/343817928.db2.gz KGBWRLOUSNVVBM-YFKPBYRVSA-N -1 3 185.252 0.955 10 0 ACAEHM CO[C@@H](C)c1nn(C)c(=S)[n-]1 127746074 343818121 /nfs/dbraw/zinc/81/81/21/343818121.db2.gz MEQOKJNVBKXMON-BYPYZUCNSA-N -1 3 173.241 0.811 10 0 ACAEHM Cn1nc(-c2ccon2)[n-]c1=S 127751737 343818219 /nfs/dbraw/zinc/81/82/19/343818219.db2.gz GHVVYSXPINPFIJ-UHFFFAOYSA-N -1 3 182.208 0.759 10 0 ACAEHM CO[C@H](C)c1nn(C)c(=S)[n-]1 127746346 343818337 /nfs/dbraw/zinc/81/83/37/343818337.db2.gz MEQOKJNVBKXMON-SCSAIBSYSA-N -1 3 173.241 0.811 10 0 ACAEHM C[C@H](O)c1nn(C)c(=S)[n-]1 127753388 343818340 /nfs/dbraw/zinc/81/83/40/343818340.db2.gz PPXSGZPJDSCURR-VKHMYHEASA-N -1 3 159.214 0.157 10 0 ACAEHM Cn1nccc1-c1nn(C)c(=S)[n-]1 127764533 343818357 /nfs/dbraw/zinc/81/83/57/343818357.db2.gz YVNDWIMCYBRVJQ-UHFFFAOYSA-N -1 3 195.251 0.504 10 0 ACAEHM Cn1cc(-c2nn(C)c(=S)[n-]2)cn1 127787935 343818876 /nfs/dbraw/zinc/81/88/76/343818876.db2.gz BHSQHALCPNIWQY-UHFFFAOYSA-N -1 3 195.251 0.504 10 0 ACAEHM C[C@@H](O)c1nn(C)c(=S)[n-]1 127776255 343818887 /nfs/dbraw/zinc/81/88/87/343818887.db2.gz PPXSGZPJDSCURR-GSVOUGTGSA-N -1 3 159.214 0.157 10 0 ACAEHM C[C@H]1CN(/C=C/C(=O)[O-])C[C@@H](C)N1C 127774984 343819196 /nfs/dbraw/zinc/81/91/96/343819196.db2.gz SYNZHKRIVWRQDI-ZZGNMTITSA-N -1 3 198.266 0.609 10 0 ACAEHM CCOCc1nn(C)c(=S)[n-]1 127775775 343819213 /nfs/dbraw/zinc/81/92/13/343819213.db2.gz RHSFJVAURNLJMX-UHFFFAOYSA-N -1 3 173.241 0.640 10 0 ACAEHM Cn1nc(-c2cnns2)[n-]c1=S 127805289 343819535 /nfs/dbraw/zinc/81/95/35/343819535.db2.gz QRFQZMXQCIYYSD-UHFFFAOYSA-N -1 3 199.264 0.622 10 0 ACAEHM CO[C@H](C)Cc1nc(N)c(C)c(=O)[n-]1 127818957 343819574 /nfs/dbraw/zinc/81/95/74/343819574.db2.gz LOBKXIYBTJGFRV-RXMQYKEDSA-N -1 3 197.238 0.238 10 0 ACAEHM Cn1nc(C(C)(C)O)[n-]c1=S 127814998 343819810 /nfs/dbraw/zinc/81/98/10/343819810.db2.gz YDPOLRUKMHZREP-UHFFFAOYSA-N -1 3 173.241 0.331 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cn(C)nc1C 128158421 343825664 /nfs/dbraw/zinc/82/56/64/343825664.db2.gz KOQQFHNHTNQFCM-SSDOTTSWSA-N -1 3 183.211 0.074 10 0 ACAEHM Cn1nc(-c2ccccc2[O-])nc1N 128183329 343825800 /nfs/dbraw/zinc/82/58/00/343825800.db2.gz QWCPJFPSQCHTKR-UHFFFAOYSA-N -1 3 190.206 0.770 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cn(C)nc1C 128158238 343825930 /nfs/dbraw/zinc/82/59/30/343825930.db2.gz KOQQFHNHTNQFCM-ZETCQYMHSA-N -1 3 183.211 0.074 10 0 ACAEHM Cn1nc(-c2cncc([O-])c2)nc1N 128269483 343827834 /nfs/dbraw/zinc/82/78/34/343827834.db2.gz DAMXCYJRWSPNGE-UHFFFAOYSA-N -1 3 191.194 0.165 10 0 ACAEHM CN(C)N=c1ncc(F)c[n-]1 128474380 343832660 /nfs/dbraw/zinc/83/26/60/343832660.db2.gz QDXRKZJDOSZKJO-UHFFFAOYSA-N -1 3 156.164 0.504 10 0 ACAEHM CCC1(NC(=O)c2c[n-]nn2)CCC1 128983847 343841825 /nfs/dbraw/zinc/84/18/25/343841825.db2.gz NOTNPDGYCWFBCF-UHFFFAOYSA-N -1 3 194.238 0.867 10 0 ACAEHM CCC1(NC(=O)c2cnn[n-]2)CCC1 128983847 343841827 /nfs/dbraw/zinc/84/18/27/343841827.db2.gz NOTNPDGYCWFBCF-UHFFFAOYSA-N -1 3 194.238 0.867 10 0 ACAEHM CCC1(NC(=O)c2cn[n-]n2)CCC1 128983847 343841829 /nfs/dbraw/zinc/84/18/29/343841829.db2.gz NOTNPDGYCWFBCF-UHFFFAOYSA-N -1 3 194.238 0.867 10 0 ACAEHM Cn1nncc1-c1ncccc1[O-] 129104369 343843934 /nfs/dbraw/zinc/84/39/34/343843934.db2.gz BKESDMDVNAQDFJ-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Cn1nncc1-c1cncc([O-])c1 129106659 343844524 /nfs/dbraw/zinc/84/45/24/343844524.db2.gz ASKSNFGRFNWZIC-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CC=CC(=O)Nc1nnc(OC)[n-]1 129331633 343848171 /nfs/dbraw/zinc/84/81/71/343848171.db2.gz PQHMUQOZZDKXTF-ONEGZZNKSA-N -1 3 182.183 0.328 10 0 ACAEHM C/C=C/C(=O)Nc1n[n-]c(OC)n1 129331633 343848173 /nfs/dbraw/zinc/84/81/73/343848173.db2.gz PQHMUQOZZDKXTF-ONEGZZNKSA-N -1 3 182.183 0.328 10 0 ACAEHM CC=CC(=O)Nc1nc(OC)n[n-]1 129331633 343848174 /nfs/dbraw/zinc/84/81/74/343848174.db2.gz PQHMUQOZZDKXTF-ONEGZZNKSA-N -1 3 182.183 0.328 10 0 ACAEHM CCc1cc([N-]S(C)(=O)=O)n[nH]1 129352011 343848565 /nfs/dbraw/zinc/84/85/65/343848565.db2.gz JHZMWMDMLYXXLA-UHFFFAOYSA-N -1 3 189.240 0.344 10 0 ACAEHM COc1nnc(NC(=O)CC2CC2)[n-]1 129417454 343849070 /nfs/dbraw/zinc/84/90/70/343849070.db2.gz YEOJHUASDZYECS-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM COc1nc(NC(=O)CC2CC2)n[n-]1 129417454 343849072 /nfs/dbraw/zinc/84/90/72/343849072.db2.gz YEOJHUASDZYECS-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM COc1n[n-]c(NC(=O)CC2CC2)n1 129417454 343849073 /nfs/dbraw/zinc/84/90/73/343849073.db2.gz YEOJHUASDZYECS-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM CCNCC(=O)Nc1ncccc1[O-] 129434005 343849912 /nfs/dbraw/zinc/84/99/12/343849912.db2.gz DQNKCJHVPQBYQE-UHFFFAOYSA-N -1 3 195.222 0.335 10 0 ACAEHM CCCNC(=O)Nc1nnc(OC)[n-]1 129619886 343854241 /nfs/dbraw/zinc/85/42/41/343854241.db2.gz SQKHBEIHEKQBDM-UHFFFAOYSA-N -1 3 199.214 0.345 10 0 ACAEHM CCCNC(=O)Nc1n[n-]c(OC)n1 129619886 343854242 /nfs/dbraw/zinc/85/42/42/343854242.db2.gz SQKHBEIHEKQBDM-UHFFFAOYSA-N -1 3 199.214 0.345 10 0 ACAEHM CCCNC(=O)Nc1nc(OC)n[n-]1 129619886 343854243 /nfs/dbraw/zinc/85/42/43/343854243.db2.gz SQKHBEIHEKQBDM-UHFFFAOYSA-N -1 3 199.214 0.345 10 0 ACAEHM COc1nnc(NC(=O)NC(C)C)[n-]1 129624652 343854324 /nfs/dbraw/zinc/85/43/24/343854324.db2.gz LUYGEKLYHUWECB-UHFFFAOYSA-N -1 3 199.214 0.343 10 0 ACAEHM COc1nc(NC(=O)NC(C)C)n[n-]1 129624652 343854326 /nfs/dbraw/zinc/85/43/26/343854326.db2.gz LUYGEKLYHUWECB-UHFFFAOYSA-N -1 3 199.214 0.343 10 0 ACAEHM COc1n[n-]c(NC(=O)NC(C)C)n1 129624652 343854329 /nfs/dbraw/zinc/85/43/29/343854329.db2.gz LUYGEKLYHUWECB-UHFFFAOYSA-N -1 3 199.214 0.343 10 0 ACAEHM CCN(C)C(=O)Nc1nnc(OC)[n-]1 129616228 343854362 /nfs/dbraw/zinc/85/43/62/343854362.db2.gz MJUKEKQFNFMFIA-UHFFFAOYSA-N -1 3 199.214 0.297 10 0 ACAEHM CCN(C)C(=O)Nc1n[n-]c(OC)n1 129616228 343854364 /nfs/dbraw/zinc/85/43/64/343854364.db2.gz MJUKEKQFNFMFIA-UHFFFAOYSA-N -1 3 199.214 0.297 10 0 ACAEHM CCN(C)C(=O)Nc1nc(OC)n[n-]1 129616228 343854367 /nfs/dbraw/zinc/85/43/67/343854367.db2.gz MJUKEKQFNFMFIA-UHFFFAOYSA-N -1 3 199.214 0.297 10 0 ACAEHM C[C@@H]1CC[C@@H](N2CC(=O)[N-]C2=O)C1 130004892 343859884 /nfs/dbraw/zinc/85/98/84/343859884.db2.gz WQILQWJUPHLDKI-RNFRBKRXSA-N -1 3 182.223 0.727 10 0 ACAEHM C[C@H]1CC[C@H](N2CC(=O)[N-]C2=O)C1 130004717 343859899 /nfs/dbraw/zinc/85/98/99/343859899.db2.gz WQILQWJUPHLDKI-BQBZGAKWSA-N -1 3 182.223 0.727 10 0 ACAEHM C[C@H]1CC[C@@H](N2CC(=O)[N-]C2=O)C1 130005137 343860042 /nfs/dbraw/zinc/86/00/42/343860042.db2.gz WQILQWJUPHLDKI-NKWVEPMBSA-N -1 3 182.223 0.727 10 0 ACAEHM C[C@@H]1CC[C@H](N2CC(=O)[N-]C2=O)C1 130004488 343860120 /nfs/dbraw/zinc/86/01/20/343860120.db2.gz WQILQWJUPHLDKI-RQJHMYQMSA-N -1 3 182.223 0.727 10 0 ACAEHM [O-]C(=Cc1ccco1)c1cn[nH]n1 130687151 343872785 /nfs/dbraw/zinc/87/27/85/343872785.db2.gz DWGOTYHSSJLHQG-UHFFFAOYSA-N -1 3 177.163 0.823 10 0 ACAEHM Cc1coc(NC(=O)c2cnn[n-]2)n1 131069789 343879822 /nfs/dbraw/zinc/87/98/22/343879822.db2.gz TXUIRZPVJKNFHL-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM Cc1coc(NC(=O)c2c[n-]nn2)n1 131069789 343879824 /nfs/dbraw/zinc/87/98/24/343879824.db2.gz TXUIRZPVJKNFHL-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM Cc1coc(NC(=O)c2cn[n-]n2)n1 131069789 343879826 /nfs/dbraw/zinc/87/98/26/343879826.db2.gz TXUIRZPVJKNFHL-UHFFFAOYSA-N -1 3 193.166 0.353 10 0 ACAEHM Cc1nc(C)c([C@H](C)NO)c(=O)[n-]1 132118715 343894205 /nfs/dbraw/zinc/89/42/05/343894205.db2.gz CWAFGCTXSZMRGX-YFKPBYRVSA-N -1 3 183.211 0.427 10 0 ACAEHM Cc1nc(C)c([C@@H](C)NO)c(=O)[n-]1 132118518 343894287 /nfs/dbraw/zinc/89/42/87/343894287.db2.gz CWAFGCTXSZMRGX-RXMQYKEDSA-N -1 3 183.211 0.427 10 0 ACAEHM Cc1ccc([O-])c(CNO)n1 132130407 343894838 /nfs/dbraw/zinc/89/48/38/343894838.db2.gz WECGKLQOFUCWFH-UHFFFAOYSA-N -1 3 154.169 0.574 10 0 ACAEHM CSCc1nc2c(c(=O)[n-]1)CNC2 132279530 343896265 /nfs/dbraw/zinc/89/62/65/343896265.db2.gz VWDPRZXZSSBMAS-UHFFFAOYSA-N -1 3 197.263 0.236 10 0 ACAEHM [O-]c1ccc(CN2CCOCC2)nc1 132445998 343898504 /nfs/dbraw/zinc/89/85/04/343898504.db2.gz MIBRAXJDZLORFS-UHFFFAOYSA-N -1 3 194.234 0.619 10 0 ACAEHM Cn1nc(-c2ccnnc2)[n-]c1=S 132517708 343899813 /nfs/dbraw/zinc/89/98/13/343899813.db2.gz WMHWUZUAGCCHOB-UHFFFAOYSA-N -1 3 193.235 0.561 10 0 ACAEHM Cc1cnc(-c2nnc(CO)[n-]2)nc1 132758581 343903791 /nfs/dbraw/zinc/90/37/91/343903791.db2.gz GXIXTLKJJAFCID-UHFFFAOYSA-N -1 3 191.194 0.062 10 0 ACAEHM Cc1cnc(-c2n[n-]c(CO)n2)nc1 132758581 343903794 /nfs/dbraw/zinc/90/37/94/343903794.db2.gz GXIXTLKJJAFCID-UHFFFAOYSA-N -1 3 191.194 0.062 10 0 ACAEHM Cc1cnc(-c2ncc(C=O)[n-]2)nc1 132755253 343903853 /nfs/dbraw/zinc/90/38/53/343903853.db2.gz YPBADHHYQSSBKJ-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM Cc1cnc(-c2nc(C=O)c[n-]2)nc1 132755253 343903854 /nfs/dbraw/zinc/90/38/54/343903854.db2.gz YPBADHHYQSSBKJ-UHFFFAOYSA-N -1 3 188.190 0.988 10 0 ACAEHM C[C@@H]1CC2(C[C@@H](C)O1)NC(=O)[N-]C2=O 133441313 343918644 /nfs/dbraw/zinc/91/86/44/343918644.db2.gz CAACSAUDHBIFGJ-PHDIDXHHSA-N -1 3 198.222 0.152 10 0 ACAEHM C[C@H](N)C(=O)[N-]OC(C)(C)C 133443946 343918704 /nfs/dbraw/zinc/91/87/04/343918704.db2.gz WUGFRGHWSVJFLN-YFKPBYRVSA-N -1 3 160.217 0.180 10 0 ACAEHM C[C@H]1CC2(C[C@H](C)O1)NC(=O)[N-]C2=O 133441094 343918770 /nfs/dbraw/zinc/91/87/70/343918770.db2.gz CAACSAUDHBIFGJ-WDSKDSINSA-N -1 3 198.222 0.152 10 0 ACAEHM C[C@@H](N)C(=O)[N-]OC(C)(C)C 133444145 343918798 /nfs/dbraw/zinc/91/87/98/343918798.db2.gz WUGFRGHWSVJFLN-RXMQYKEDSA-N -1 3 160.217 0.180 10 0 ACAEHM C[C@@H](Cn1c(=O)[n-][nH]c1=S)C1CC1 133763546 343926102 /nfs/dbraw/zinc/92/61/02/343926102.db2.gz AKGYPWNFCWMLKG-YFKPBYRVSA-N -1 3 199.279 0.906 10 0 ACAEHM O=c1[n-][nH]c(=S)n1C1CC=CC1 133763944 343926113 /nfs/dbraw/zinc/92/61/13/343926113.db2.gz ZWVLZAMURVCXRA-UHFFFAOYSA-N -1 3 183.236 0.751 10 0 ACAEHM C[C@H]1Cc2[nH]c(=O)[n-]c(=O)c2[C@H](C)O1 133763884 343926115 /nfs/dbraw/zinc/92/61/15/343926115.db2.gz QRNFTGIODSXIDG-WHFBIAKZSA-N -1 3 196.206 0.085 10 0 ACAEHM C[C@H]1Cc2[nH]c(=O)[n-]c(=O)c2[C@@H](C)O1 133764305 343926282 /nfs/dbraw/zinc/92/62/82/343926282.db2.gz QRNFTGIODSXIDG-CRCLSJGQSA-N -1 3 196.206 0.085 10 0 ACAEHM C[C@@H]1Cc2[nH]c(=O)[n-]c(=O)c2[C@@H](C)O1 133764082 343926415 /nfs/dbraw/zinc/92/64/15/343926415.db2.gz QRNFTGIODSXIDG-RFZPGFLSSA-N -1 3 196.206 0.085 10 0 ACAEHM Cc1noc([N-]Cc2ncc[nH]2)n1 133983653 343930949 /nfs/dbraw/zinc/93/09/49/343930949.db2.gz FUIVHNGSQOKKKR-UHFFFAOYSA-N -1 3 179.183 0.713 10 0 ACAEHM Cc1noc([N-]Cc2cc[nH]n2)n1 133986198 343931028 /nfs/dbraw/zinc/93/10/28/343931028.db2.gz MYCXAEBHIIHDEV-UHFFFAOYSA-N -1 3 179.183 0.713 10 0 ACAEHM C[C@H](OCCN(C)C)C(=O)[O-] 134028755 343931612 /nfs/dbraw/zinc/93/16/12/343931612.db2.gz KTZGAIJFEMRSTO-LURJTMIESA-N -1 3 161.201 0.038 10 0 ACAEHM O=C1CN(C2CC=CC2)C(=O)[N-]1 134042446 343932211 /nfs/dbraw/zinc/93/22/11/343932211.db2.gz SKGPWVVUQXRVCQ-UHFFFAOYSA-N -1 3 166.180 0.257 10 0 ACAEHM C[C@H](CN1CC(=O)[N-]C1=O)C1CC1 134041027 343932366 /nfs/dbraw/zinc/93/23/66/343932366.db2.gz ABQSLBVFFUWZDH-ZCFIWIBFSA-N -1 3 182.223 0.584 10 0 ACAEHM C[C@@H](CN1CC(=O)[N-]C1=O)C1CC1 134040790 343932450 /nfs/dbraw/zinc/93/24/50/343932450.db2.gz ABQSLBVFFUWZDH-LURJTMIESA-N -1 3 182.223 0.584 10 0 ACAEHM CN(C)NCc1ccc([O-])cn1 134159664 343935181 /nfs/dbraw/zinc/93/51/81/343935181.db2.gz VYLSZYSDVQMLAC-UHFFFAOYSA-N -1 3 167.212 0.353 10 0 ACAEHM CON[C@@H](C)c1c(C)nc(C)[n-]c1=O 134240009 343937910 /nfs/dbraw/zinc/93/79/10/343937910.db2.gz CPTVRVWFBZNLOD-LURJTMIESA-N -1 3 197.238 0.599 10 0 ACAEHM CON[C@H](C)c1c(C)nc(C)[n-]c1=O 134239986 343937976 /nfs/dbraw/zinc/93/79/76/343937976.db2.gz CPTVRVWFBZNLOD-ZCFIWIBFSA-N -1 3 197.238 0.599 10 0 ACAEHM C[C@H]1OCC[C@@H]1N1CC(C(=O)[O-])C1 134461070 343943328 /nfs/dbraw/zinc/94/33/28/343943328.db2.gz SYMOHORBWXLSLL-SVRRBLITSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1OCC[C@@H]1N1CC(CC(=O)[O-])C1 134461189 343943256 /nfs/dbraw/zinc/94/32/56/343943256.db2.gz CVWSCLNBIDWMMT-CBAPKCEASA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@@H]1OCC[C@@H]1N1CC(C(=O)[O-])C1 134461091 343943266 /nfs/dbraw/zinc/94/32/66/343943266.db2.gz SYMOHORBWXLSLL-XPUUQOCRSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1OCC[C@H]1N1CC(CC(=O)[O-])C1 134461144 343943333 /nfs/dbraw/zinc/94/33/33/343943333.db2.gz CVWSCLNBIDWMMT-IONNQARKSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@@H]1OCC[C@H]1N1CC(C(=O)[O-])C1 134461051 343943347 /nfs/dbraw/zinc/94/33/47/343943347.db2.gz SYMOHORBWXLSLL-POYBYMJQSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@H]1OCC[C@@H]1N1CC(CC(=O)[O-])C1 134461166 343943354 /nfs/dbraw/zinc/94/33/54/343943354.db2.gz CVWSCLNBIDWMMT-APPZFPTMSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@H]1OCC[C@H]1N1CC(CC(=O)[O-])C1 134461123 343943373 /nfs/dbraw/zinc/94/33/73/343943373.db2.gz CVWSCLNBIDWMMT-VXNVDRBHSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@H]1OCC[C@H]1N1CC(C(=O)[O-])C1 134461030 343943437 /nfs/dbraw/zinc/94/34/37/343943437.db2.gz SYMOHORBWXLSLL-HTRCEHHLSA-N -1 3 185.223 0.180 10 0 ACAEHM CC(C)(C)O[N-]C(=O)C1(N)CCC1 134507408 343943719 /nfs/dbraw/zinc/94/37/19/343943719.db2.gz LXGOOFWOJKDQOQ-UHFFFAOYSA-N -1 3 186.255 0.714 10 0 ACAEHM C[C@@H](N)C(=O)[N-]OC1CCCC1 137011610 343983298 /nfs/dbraw/zinc/98/32/98/343983298.db2.gz UKWNHXZLSYYYAZ-ZCFIWIBFSA-N -1 3 172.228 0.324 10 0 ACAEHM CNCc1nc2c(c(=O)[n-]1)CSC2 134654089 343947328 /nfs/dbraw/zinc/94/73/28/343947328.db2.gz QWAWYERKDLCWGP-UHFFFAOYSA-N -1 3 197.263 0.236 10 0 ACAEHM CC(C)N1C(=O)[N-]C(=O)C2(CC2)C1=O 135095030 343954667 /nfs/dbraw/zinc/95/46/67/343954667.db2.gz XDKJULYXBIXDBO-UHFFFAOYSA-N -1 3 196.206 0.253 10 0 ACAEHM O=C1[N-]C(=O)C2(CC2)C(=O)N1C1CC1 135095007 343954735 /nfs/dbraw/zinc/95/47/35/343954735.db2.gz HNKFVQBBVPYMST-UHFFFAOYSA-N -1 3 194.190 0.007 10 0 ACAEHM C[C@]1(O)CCCN(/C=C/C(=O)[O-])C1 135396224 343961201 /nfs/dbraw/zinc/96/12/01/343961201.db2.gz DWAOBMYNKRIXJS-SWTNXBIASA-N -1 3 185.223 0.432 10 0 ACAEHM C[C@@]1(O)CCCN(/C=C/C(=O)[O-])C1 135396244 343961300 /nfs/dbraw/zinc/96/13/00/343961300.db2.gz DWAOBMYNKRIXJS-BSPAPZMXSA-N -1 3 185.223 0.432 10 0 ACAEHM NC(=S)c1ccncc1[O-] 135692759 343966689 /nfs/dbraw/zinc/96/66/89/343966689.db2.gz PLRYSEBWXGQCJD-UHFFFAOYSA-N -1 3 154.194 0.421 10 0 ACAEHM CCCOC([O-])=NOC 137208232 343984240 /nfs/dbraw/zinc/98/42/40/343984240.db2.gz SZNPJAGOFJACOJ-UHFFFAOYSA-N -1 3 133.147 0.684 10 0 ACAEHM CCCOC(=O)[N-]OC 137208232 343984242 /nfs/dbraw/zinc/98/42/42/343984242.db2.gz SZNPJAGOFJACOJ-UHFFFAOYSA-N -1 3 133.147 0.684 10 0 ACAEHM CC[C@H]1CN(C(=O)[O-])CCN1 139148863 343993001 /nfs/dbraw/zinc/99/30/01/343993001.db2.gz RXMFLLVJXLLYII-LURJTMIESA-N -1 3 158.201 0.348 10 0 ACAEHM CC[C@@H]1CN(C(=O)[O-])CCN1 139148748 343993081 /nfs/dbraw/zinc/99/30/81/343993081.db2.gz RXMFLLVJXLLYII-ZCFIWIBFSA-N -1 3 158.201 0.348 10 0 ACAEHM CCNC(=O)c1cc(O)ccc1[O-] 140198277 343998963 /nfs/dbraw/zinc/99/89/63/343998963.db2.gz MEULWIKEMQGAOM-UHFFFAOYSA-N -1 3 181.191 0.848 10 0 ACAEHM NC(=O)[C@H](N)c1ccc([O-])c(F)c1 140361361 343999462 /nfs/dbraw/zinc/99/94/62/343999462.db2.gz HCPBFMPVYYEDLR-SSDOTTSWSA-N -1 3 184.170 0.016 10 0 ACAEHM NC(=O)[C@@H](N)c1ccc([O-])c(F)c1 140361194 343999696 /nfs/dbraw/zinc/99/96/96/343999696.db2.gz HCPBFMPVYYEDLR-ZETCQYMHSA-N -1 3 184.170 0.016 10 0 ACAEHM NC(=O)Nc1ccc(N)cc1[O-] 140695539 344000979 /nfs/dbraw/zinc/00/09/79/344000979.db2.gz QOTIDUBTABMSMX-UHFFFAOYSA-N -1 3 167.168 0.465 10 0 ACAEHM CNC(=O)Nc1ccc(N)cc1[O-] 140689221 344001043 /nfs/dbraw/zinc/00/10/43/344001043.db2.gz RLHZUTWVFBRPDL-UHFFFAOYSA-N -1 3 181.195 0.726 10 0 ACAEHM CC(C)[C@H]1CN(C(=O)[O-])CCN1 141036999 344003173 /nfs/dbraw/zinc/00/31/73/344003173.db2.gz ICEJYMHEIQWELO-SSDOTTSWSA-N -1 3 172.228 0.594 10 0 ACAEHM CC(C)[C@@H]1CN(C(=O)[O-])CCN1 141036827 344003227 /nfs/dbraw/zinc/00/32/27/344003227.db2.gz ICEJYMHEIQWELO-ZETCQYMHSA-N -1 3 172.228 0.594 10 0 ACAEHM CC(C)(C)n1cnc(=O)[n-]1 141193148 344003950 /nfs/dbraw/zinc/00/39/50/344003950.db2.gz WYSUWBFDNHYQLF-UHFFFAOYSA-N -1 3 141.174 0.326 10 0 ACAEHM O=c1ccn2[n-]ccc2c1 141451573 344005837 /nfs/dbraw/zinc/00/58/37/344005837.db2.gz ISWUQPFMKGBFBD-UHFFFAOYSA-N -1 3 134.138 0.628 10 0 ACAEHM Cc1ccc2c(=O)[nH][n-]c(=O)c2c1 141563488 344006642 /nfs/dbraw/zinc/00/66/42/344006642.db2.gz YGNIHUPLYZIWOL-UHFFFAOYSA-N -1 3 176.175 0.525 10 0 ACAEHM CO[C@@H](C)C1CC(=O)C=C([O-])C1 142147606 344010376 /nfs/dbraw/zinc/01/03/76/344010376.db2.gz YKMBOUVLRAMFAR-LURJTMIESA-N -1 3 170.208 0.960 10 0 ACAEHM CO[C@H](C)C1CC(=O)C=C([O-])C1 142147803 344010414 /nfs/dbraw/zinc/01/04/14/344010414.db2.gz YKMBOUVLRAMFAR-ZCFIWIBFSA-N -1 3 170.208 0.960 10 0 ACAEHM COC(=O)N(C)[O-] 142389576 344012255 /nfs/dbraw/zinc/01/22/55/344012255.db2.gz AAXGTLIZISKFPF-UHFFFAOYSA-N -1 3 105.093 0.074 10 0 ACAEHM CCc1nc2c[nH]nc2c(=O)[n-]1 142858851 344015198 /nfs/dbraw/zinc/01/51/98/344015198.db2.gz ZDWCYXPQKQCCGL-UHFFFAOYSA-N -1 3 164.168 0.209 10 0 ACAEHM CC(C)c1nc(N(C)C)cc(=O)[n-]1 143309100 344018402 /nfs/dbraw/zinc/01/84/02/344018402.db2.gz DIXUHCZBMJUQPU-UHFFFAOYSA-N -1 3 181.239 0.959 10 0 ACAEHM CN(C)C(=O)c1cc(O)ccc1[O-] 143411600 344018821 /nfs/dbraw/zinc/01/88/21/344018821.db2.gz JBPJNDFOOQOOIV-UHFFFAOYSA-N -1 3 181.191 0.800 10 0 ACAEHM CCc1nc2[nH]cnc2c(=O)[n-]1 143575157 344020390 /nfs/dbraw/zinc/02/03/90/344020390.db2.gz RPVDWHOGJOXVJK-UHFFFAOYSA-N -1 3 164.168 0.209 10 0 ACAEHM NNc1nc([O-])cs1 143605784 344020418 /nfs/dbraw/zinc/02/04/18/344020418.db2.gz QQCJUAPSLDQNQC-UHFFFAOYSA-N -1 3 131.160 0.134 10 0 ACAEHM CCOC(=O)C=C[S-] 143690735 344021463 /nfs/dbraw/zinc/02/14/63/344021463.db2.gz BPARGYSSDVENMT-ONEGZZNKSA-N -1 3 132.184 0.993 10 0 ACAEHM Cc1ccoc1[C@@H]1NC(=O)[N-]C1=O 143880172 344023103 /nfs/dbraw/zinc/02/31/03/344023103.db2.gz OZDLWMKQMJRVBM-YFKPBYRVSA-N -1 3 180.163 0.469 10 0 ACAEHM Cc1nc(-c2ccncn2)cc(=O)[n-]1 144868018 344029863 /nfs/dbraw/zinc/02/98/63/344029863.db2.gz PXLZXMKDDPCWOW-UHFFFAOYSA-N -1 3 188.190 0.535 10 0 ACAEHM O=Cc1cccc(CO)c1[O-] 144920939 344030400 /nfs/dbraw/zinc/03/04/00/344030400.db2.gz YLBUYZQLLQIZNX-UHFFFAOYSA-N -1 3 152.149 0.697 10 0 ACAEHM O=c1[nH]c(CO)cc2cccc([O-])c12 145011428 344030896 /nfs/dbraw/zinc/03/08/96/344030896.db2.gz WQXGYOZEIHRMHB-UHFFFAOYSA-N -1 3 191.186 0.726 10 0 ACAEHM O=c1[n-]c(=O)n(CC2CC2)cc1F 145099906 344031499 /nfs/dbraw/zinc/03/14/99/344031499.db2.gz VGWHZFCWKZCEPL-UHFFFAOYSA-N -1 3 184.170 0.086 10 0 ACAEHM CC(C)c1nc(CO)cc(=O)[n-]1 145316260 344032408 /nfs/dbraw/zinc/03/24/08/344032408.db2.gz POXFYEIXNDMURS-UHFFFAOYSA-N -1 3 168.196 0.798 10 0 ACAEHM C[N-]S(=O)(=O)c1cscn1 145500044 344033863 /nfs/dbraw/zinc/03/38/63/344033863.db2.gz HAOORCHBKXSVBV-UHFFFAOYSA-N -1 3 178.238 0.051 10 0 ACAEHM Fc1nc2ncnc-2c(F)[n-]1 145915418 344037301 /nfs/dbraw/zinc/03/73/01/344037301.db2.gz CVDGCLGCVLHJMP-UHFFFAOYSA-N -1 3 156.095 0.631 10 0 ACAEHM Fc1nc(F)c2ncnc-2[n-]1 145915418 344037304 /nfs/dbraw/zinc/03/73/04/344037304.db2.gz CVDGCLGCVLHJMP-UHFFFAOYSA-N -1 3 156.095 0.631 10 0 ACAEHM Fc1nc(F)c2[n-]cnc2n1 145915418 344037306 /nfs/dbraw/zinc/03/73/06/344037306.db2.gz CVDGCLGCVLHJMP-UHFFFAOYSA-N -1 3 156.095 0.631 10 0 ACAEHM Fc1nc(F)c2nc[n-]c2n1 145915418 344037309 /nfs/dbraw/zinc/03/73/09/344037309.db2.gz CVDGCLGCVLHJMP-UHFFFAOYSA-N -1 3 156.095 0.631 10 0 ACAEHM [O-]c1cnc(OC2CC(O)C2)nc1 146759073 344042147 /nfs/dbraw/zinc/04/21/47/344042147.db2.gz JXXVCNPFMHPECT-UHFFFAOYSA-N -1 3 182.179 0.084 10 0 ACAEHM CCNC(=O)c1cc([O-])cc(O)c1 148072824 344047287 /nfs/dbraw/zinc/04/72/87/344047287.db2.gz KMVVDHJNYQQOQV-UHFFFAOYSA-N -1 3 181.191 0.848 10 0 ACAEHM O=c1ccn(CC(F)F)c(=S)[n-]1 148072704 344047551 /nfs/dbraw/zinc/04/75/51/344047551.db2.gz HEXDOKSLGYSPKN-UHFFFAOYSA-N -1 3 192.190 0.797 10 0 ACAEHM O=[N+]([O-])Oc1cccc([O-])c1 148093129 344047911 /nfs/dbraw/zinc/04/79/11/344047911.db2.gz SGQJOWNCTSNCOV-UHFFFAOYSA-N -1 3 155.109 0.963 10 0 ACAEHM O=c1[nH]c(Br)ccc1[O-] 148115863 344049013 /nfs/dbraw/zinc/04/90/13/344049013.db2.gz IAEZFIPJAREHJR-UHFFFAOYSA-N -1 3 189.996 0.843 10 0 ACAEHM COc1cc(OC)[n-]c(=NN(C)C)n1 148194881 344050138 /nfs/dbraw/zinc/05/01/38/344050138.db2.gz MFWAAMPNUKKXDT-UHFFFAOYSA-N -1 3 198.226 0.382 10 0 ACAEHM Cn1nn[n-]c1=NN1CCCCC1 148240088 344051816 /nfs/dbraw/zinc/05/18/16/344051816.db2.gz SEJUPLNRARAUKI-UHFFFAOYSA-N -1 3 182.231 0.023 10 0 ACAEHM N[C@H]1C[C@H](CC(=O)[O-])CCO1 149101631 344062307 /nfs/dbraw/zinc/06/23/07/344062307.db2.gz CABYYWOZFJDGCS-PHDIDXHHSA-N -1 3 159.185 0.173 10 0 ACAEHM CC(=O)c1nc2ncncc2[n-]1 148644253 344057073 /nfs/dbraw/zinc/05/70/73/344057073.db2.gz YSTZJMGFTGOUAN-UHFFFAOYSA-N -1 3 162.152 0.556 10 0 ACAEHM CC(=O)c1nc2cnc[n-]c-2n1 148644253 344057075 /nfs/dbraw/zinc/05/70/75/344057075.db2.gz YSTZJMGFTGOUAN-UHFFFAOYSA-N -1 3 162.152 0.556 10 0 ACAEHM CC(=O)c1nc2c[n-]cnc-2n1 148644253 344057077 /nfs/dbraw/zinc/05/70/77/344057077.db2.gz YSTZJMGFTGOUAN-UHFFFAOYSA-N -1 3 162.152 0.556 10 0 ACAEHM N[C@@H]1C[C@@H](CC(=O)[O-])CCO1 149100973 344062553 /nfs/dbraw/zinc/06/25/53/344062553.db2.gz CABYYWOZFJDGCS-WDSKDSINSA-N -1 3 159.185 0.173 10 0 ACAEHM N[C@@H]1C[C@H](CC(=O)[O-])CCO1 149101409 344062326 /nfs/dbraw/zinc/06/23/26/344062326.db2.gz CABYYWOZFJDGCS-RITPCOANSA-N -1 3 159.185 0.173 10 0 ACAEHM CC(C)[C@H](C)[C@H]1NC(=O)[N-]C1=O 149378389 344064442 /nfs/dbraw/zinc/06/44/42/344064442.db2.gz UQIPNBLCQLXFLX-NTSWFWBYSA-N -1 3 170.212 0.487 10 0 ACAEHM CC(C)[C@@H](C)[C@@H]1NC(=O)[N-]C1=O 149378600 344064636 /nfs/dbraw/zinc/06/46/36/344064636.db2.gz UQIPNBLCQLXFLX-RITPCOANSA-N -1 3 170.212 0.487 10 0 ACAEHM CC(C)[C@@H](C)[C@H]1NC(=O)[N-]C1=O 149378186 344064768 /nfs/dbraw/zinc/06/47/68/344064768.db2.gz UQIPNBLCQLXFLX-PHDIDXHHSA-N -1 3 170.212 0.487 10 0 ACAEHM CC(C)[C@H](C)[C@@H]1NC(=O)[N-]C1=O 149378820 344064912 /nfs/dbraw/zinc/06/49/12/344064912.db2.gz UQIPNBLCQLXFLX-WDSKDSINSA-N -1 3 170.212 0.487 10 0 ACAEHM CON=C([O-])OC(C)C 149444478 344065907 /nfs/dbraw/zinc/06/59/07/344065907.db2.gz AORKJJTXVZRSLI-UHFFFAOYSA-N -1 3 133.147 0.682 10 0 ACAEHM CO[N-]C(=O)OC(C)C 149444478 344065910 /nfs/dbraw/zinc/06/59/10/344065910.db2.gz AORKJJTXVZRSLI-UHFFFAOYSA-N -1 3 133.147 0.682 10 0 ACAEHM Nc1n[nH]c(-c2cc(F)ccc2[O-])n1 149963146 344074362 /nfs/dbraw/zinc/07/43/62/344074362.db2.gz JCZXEWYSERCFNQ-UHFFFAOYSA-N -1 3 194.169 0.899 10 0 ACAEHM C[C@H]1CC[C@@H](CN2CC(C(=O)[O-])C2)O1 150159927 344077745 /nfs/dbraw/zinc/07/77/45/344077745.db2.gz DTETYDJEVMKJDJ-CBAPKCEASA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@H]1CC[C@H](CN2CC(C(=O)[O-])C2)O1 150159508 344077804 /nfs/dbraw/zinc/07/78/04/344077804.db2.gz DTETYDJEVMKJDJ-IONNQARKSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@@H]1CC[C@H](CN2CC(C(=O)[O-])C2)O1 150159309 344077835 /nfs/dbraw/zinc/07/78/35/344077835.db2.gz DTETYDJEVMKJDJ-VXNVDRBHSA-N -1 3 199.250 0.570 10 0 ACAEHM CC(C)CCn1[n-]cnc1=O 150201353 344078389 /nfs/dbraw/zinc/07/83/89/344078389.db2.gz UDBTXLSGCCYTFW-UHFFFAOYSA-N -1 3 155.201 0.618 10 0 ACAEHM CC(C)(C)n1c(CO)n[n-]c1=S 155585681 344080264 /nfs/dbraw/zinc/08/02/64/344080264.db2.gz KUXYTCXVSRWICP-UHFFFAOYSA-N -1 3 187.268 0.814 10 0 ACAEHM C[C@H]1C[C@H]1n1c(CO)n[n-]c1=S 155650329 344080395 /nfs/dbraw/zinc/08/03/95/344080395.db2.gz MEROIUSXNPGVJV-CRCLSJGQSA-N -1 3 185.252 0.640 10 0 ACAEHM C[C@H]1C[C@@H]1n1c(CO)n[n-]c1=S 155650091 344080410 /nfs/dbraw/zinc/08/04/10/344080410.db2.gz MEROIUSXNPGVJV-WHFBIAKZSA-N -1 3 185.252 0.640 10 0 ACAEHM OCc1n[n-]c(=S)n1C1CCC1 155649833 344080420 /nfs/dbraw/zinc/08/04/20/344080420.db2.gz KQISNCJQVWWJQO-UHFFFAOYSA-N -1 3 185.252 0.784 10 0 ACAEHM C[C@@H]1C[C@H]1n1c(CO)n[n-]c1=S 155650212 344080444 /nfs/dbraw/zinc/08/04/44/344080444.db2.gz MEROIUSXNPGVJV-RFZPGFLSSA-N -1 3 185.252 0.640 10 0 ACAEHM CO[N-]C(=O)[C@H](N)C(C)(C)C 156200479 344081852 /nfs/dbraw/zinc/08/18/52/344081852.db2.gz RJGWATWWCZSOQV-YFKPBYRVSA-N -1 3 160.217 0.037 10 0 ACAEHM Cc1c[nH]nc1NC(=O)c1cnn[n-]1 157201543 344101651 /nfs/dbraw/zinc/10/16/51/344101651.db2.gz HDFCGTNIWKMKMK-UHFFFAOYSA-N -1 3 192.182 0.089 10 0 ACAEHM Cc1c[nH]nc1NC(=O)c1c[n-]nn1 157201543 344101652 /nfs/dbraw/zinc/10/16/52/344101652.db2.gz HDFCGTNIWKMKMK-UHFFFAOYSA-N -1 3 192.182 0.089 10 0 ACAEHM Cc1c[nH]nc1NC(=O)c1cn[n-]n1 157201543 344101653 /nfs/dbraw/zinc/10/16/53/344101653.db2.gz HDFCGTNIWKMKMK-UHFFFAOYSA-N -1 3 192.182 0.089 10 0 ACAEHM CC1(c2cc(=O)[nH][n-]2)CC1 157399512 344105561 /nfs/dbraw/zinc/10/55/61/344105561.db2.gz GKTAJLNCBQPSPT-UHFFFAOYSA-N -1 3 138.170 0.662 10 0 ACAEHM O=c1cc([C@@H]2CCOC2)[n-][nH]1 157434108 344106643 /nfs/dbraw/zinc/10/66/43/344106643.db2.gz LJAVSKBHPPCJAC-RXMQYKEDSA-N -1 3 154.169 0.619 10 0 ACAEHM O=c1cc([C@H]2CCOC2)[n-][nH]1 157434258 344106858 /nfs/dbraw/zinc/10/68/58/344106858.db2.gz LJAVSKBHPPCJAC-YFKPBYRVSA-N -1 3 154.169 0.619 10 0 ACAEHM CCN1C(=O)[N-]C(=O)C2(CCC2)C1=O 157605576 344110731 /nfs/dbraw/zinc/11/07/31/344110731.db2.gz DDFBSGYTQUSKNN-UHFFFAOYSA-N -1 3 196.206 0.255 10 0 ACAEHM COc1nnc(NC(=O)C(C)(C)C)[n-]1 157714562 344112644 /nfs/dbraw/zinc/11/26/44/344112644.db2.gz CPXKPNCMXPYUNK-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM COc1nc(NC(=O)C(C)(C)C)n[n-]1 157714562 344112645 /nfs/dbraw/zinc/11/26/45/344112645.db2.gz CPXKPNCMXPYUNK-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM COc1n[n-]c(NC(=O)C(C)(C)C)n1 157714562 344112647 /nfs/dbraw/zinc/11/26/47/344112647.db2.gz CPXKPNCMXPYUNK-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM Clc1nnc(-c2cnn[n-]2)o1 157750133 344113146 /nfs/dbraw/zinc/11/31/46/344113146.db2.gz KROWTEBWFMEHOD-UHFFFAOYSA-N -1 3 171.547 0.508 10 0 ACAEHM Clc1nnc(-c2c[n-]nn2)o1 157750133 344113148 /nfs/dbraw/zinc/11/31/48/344113148.db2.gz KROWTEBWFMEHOD-UHFFFAOYSA-N -1 3 171.547 0.508 10 0 ACAEHM Clc1nnc(-c2cn[n-]n2)o1 157750133 344113151 /nfs/dbraw/zinc/11/31/51/344113151.db2.gz KROWTEBWFMEHOD-UHFFFAOYSA-N -1 3 171.547 0.508 10 0 ACAEHM C[C@@H](N)c1nc2c(c(=O)[n-]1)CSC2 157746362 344113160 /nfs/dbraw/zinc/11/31/60/344113160.db2.gz NMDLSBIMSBCZMX-SCSAIBSYSA-N -1 3 197.263 0.536 10 0 ACAEHM C[C@H](N)c1nc2c(c(=O)[n-]1)CSC2 157746205 344113170 /nfs/dbraw/zinc/11/31/70/344113170.db2.gz NMDLSBIMSBCZMX-BYPYZUCNSA-N -1 3 197.263 0.536 10 0 ACAEHM CCC(=O)Nc1nnc(OC)[n-]1 158203482 344121454 /nfs/dbraw/zinc/12/14/54/344121454.db2.gz SNLGYHBEUXVRQI-UHFFFAOYSA-N -1 3 170.172 0.162 10 0 ACAEHM CCC(=O)Nc1n[n-]c(OC)n1 158203482 344121457 /nfs/dbraw/zinc/12/14/57/344121457.db2.gz SNLGYHBEUXVRQI-UHFFFAOYSA-N -1 3 170.172 0.162 10 0 ACAEHM CCC(=O)Nc1nc(OC)n[n-]1 158203482 344121459 /nfs/dbraw/zinc/12/14/59/344121459.db2.gz SNLGYHBEUXVRQI-UHFFFAOYSA-N -1 3 170.172 0.162 10 0 ACAEHM COc1nnc(NC(=O)C2CC2)[n-]1 158187326 344121504 /nfs/dbraw/zinc/12/15/04/344121504.db2.gz DVOQDEMDOMKPFZ-UHFFFAOYSA-N -1 3 182.183 0.162 10 0 ACAEHM COc1nc(NC(=O)C2CC2)n[n-]1 158187326 344121507 /nfs/dbraw/zinc/12/15/07/344121507.db2.gz DVOQDEMDOMKPFZ-UHFFFAOYSA-N -1 3 182.183 0.162 10 0 ACAEHM COc1n[n-]c(NC(=O)C2CC2)n1 158187326 344121508 /nfs/dbraw/zinc/12/15/08/344121508.db2.gz DVOQDEMDOMKPFZ-UHFFFAOYSA-N -1 3 182.183 0.162 10 0 ACAEHM Cc1c[nH]nc1NC(=O)c1nnc[n-]1 158572934 344129159 /nfs/dbraw/zinc/12/91/59/344129159.db2.gz GGPXTAZPZKZHDP-UHFFFAOYSA-N -1 3 192.182 0.089 10 0 ACAEHM Cc1c[nH]nc1NC(=O)c1nc[n-]n1 158572934 344129161 /nfs/dbraw/zinc/12/91/61/344129161.db2.gz GGPXTAZPZKZHDP-UHFFFAOYSA-N -1 3 192.182 0.089 10 0 ACAEHM CC[C@@](N)(C(=O)[O-])c1ccc(F)cn1 158797946 344132880 /nfs/dbraw/zinc/13/28/80/344132880.db2.gz STJWOECCWZGWHW-VIFPVBQESA-N -1 3 198.197 0.869 10 0 ACAEHM Cc1n[n-]c(=NN(C)C)nc1C 158958322 344135448 /nfs/dbraw/zinc/13/54/48/344135448.db2.gz RGJDNTFKULDXJU-UHFFFAOYSA-N -1 3 167.216 0.377 10 0 ACAEHM Cc1nnc(=NN(C)C)[n-]c1C 158958322 344135449 /nfs/dbraw/zinc/13/54/49/344135449.db2.gz RGJDNTFKULDXJU-UHFFFAOYSA-N -1 3 167.216 0.377 10 0 ACAEHM CNCc1cc(C(=O)[O-])co1 158947586 344135480 /nfs/dbraw/zinc/13/54/80/344135480.db2.gz PVCBZPULJYCISV-UHFFFAOYSA-N -1 3 155.153 0.697 10 0 ACAEHM COC(=O)c1nc2ccc(N)[n-]c-2n1 159216306 344140587 /nfs/dbraw/zinc/14/05/87/344140587.db2.gz USJNODAITVSEAC-UHFFFAOYSA-N -1 3 192.178 0.327 10 0 ACAEHM COC(=O)c1nc2ccc(N)nc2[n-]1 159216306 344140583 /nfs/dbraw/zinc/14/05/83/344140583.db2.gz USJNODAITVSEAC-UHFFFAOYSA-N -1 3 192.178 0.327 10 0 ACAEHM COC(=O)c1nc2nc(N)ccc2[n-]1 159216306 344140584 /nfs/dbraw/zinc/14/05/84/344140584.db2.gz USJNODAITVSEAC-UHFFFAOYSA-N -1 3 192.178 0.327 10 0 ACAEHM COC(=O)C(=O)[N-]c1onc(C)c1C 159271585 344141370 /nfs/dbraw/zinc/14/13/70/344141370.db2.gz SUYWVQRCUFYGDY-UHFFFAOYSA-N -1 3 198.178 0.403 10 0 ACAEHM Cc1n[nH]cc1-c1nnc(C(=O)[O-])o1 159297890 344142089 /nfs/dbraw/zinc/14/20/89/344142089.db2.gz OBNIQHHNYVZPOQ-UHFFFAOYSA-N -1 3 194.150 0.466 10 0 ACAEHM CC(C)(CN)c1nc(C(=O)[O-])no1 159531109 344147007 /nfs/dbraw/zinc/14/70/07/344147007.db2.gz SSMBIXPEEWKLDZ-UHFFFAOYSA-N -1 3 185.183 0.004 10 0 ACAEHM O=C([O-])c1noc([C@H]2CCCN2)n1 159528337 344147059 /nfs/dbraw/zinc/14/70/59/344147059.db2.gz DTQOZLGWQWYZRN-SCSAIBSYSA-N -1 3 183.167 0.192 10 0 ACAEHM O=C([O-])c1noc([C@@H]2CCCN2)n1 159528468 344147330 /nfs/dbraw/zinc/14/73/30/344147330.db2.gz DTQOZLGWQWYZRN-BYPYZUCNSA-N -1 3 183.167 0.192 10 0 ACAEHM Cc1csc([C@H]2NC(=O)[N-]C2=O)n1 159551391 344147713 /nfs/dbraw/zinc/14/77/13/344147713.db2.gz DKHOHGWBMBYBTK-BYPYZUCNSA-N -1 3 197.219 0.332 10 0 ACAEHM NC(=O)[C@H](N)c1cc([O-])cc(F)c1 159629660 344149450 /nfs/dbraw/zinc/14/94/50/344149450.db2.gz URHLNFZTEQRGGL-SSDOTTSWSA-N -1 3 184.170 0.016 10 0 ACAEHM CN[C@H](C(N)=O)c1cc([O-])cc(F)c1 159630381 344149478 /nfs/dbraw/zinc/14/94/78/344149478.db2.gz FILRNOXHMJTVCL-QMMMGPOBSA-N -1 3 198.197 0.277 10 0 ACAEHM CN[C@@H](C(N)=O)c1cc([O-])cc(F)c1 159630469 344149489 /nfs/dbraw/zinc/14/94/89/344149489.db2.gz FILRNOXHMJTVCL-MRVPVSSYSA-N -1 3 198.197 0.277 10 0 ACAEHM NC(=O)[C@@H](N)c1cc([O-])cc(F)c1 159629552 344149546 /nfs/dbraw/zinc/14/95/46/344149546.db2.gz URHLNFZTEQRGGL-ZETCQYMHSA-N -1 3 184.170 0.016 10 0 ACAEHM C[NH2+][C@H](C(=O)[O-])c1cc([O-])cc(F)c1 159698272 344150173 /nfs/dbraw/zinc/15/01/73/344150173.db2.gz LMCOKGHGOVSRBW-QMMMGPOBSA-N -1 3 199.181 0.876 10 0 ACAEHM C/C=C(\CC)[C@H](N)C(=O)[O-] 159685375 344150259 /nfs/dbraw/zinc/15/02/59/344150259.db2.gz LNLPABCKUFFBBD-QVQDZQDPSA-N -1 3 143.186 0.755 10 0 ACAEHM C[NH2+][C@@H](C(=O)[O-])c1cc([O-])cc(F)c1 159698423 344150354 /nfs/dbraw/zinc/15/03/54/344150354.db2.gz LMCOKGHGOVSRBW-MRVPVSSYSA-N -1 3 199.181 0.876 10 0 ACAEHM N[C@@H](C(=O)[O-])C1=CCC1 159685220 344150416 /nfs/dbraw/zinc/15/04/16/344150416.db2.gz IXIVZYOSQGHLJD-RXMQYKEDSA-N -1 3 127.143 0.119 10 0 ACAEHM NC(=O)[C@H](O)c1cc([O-])cc(F)c1 159773618 344152116 /nfs/dbraw/zinc/15/21/16/344152116.db2.gz XOBIBEGFASGKGS-SSDOTTSWSA-N -1 3 185.154 0.050 10 0 ACAEHM NC(=O)[C@@H](O)c1cc([O-])cc(F)c1 159773487 344152258 /nfs/dbraw/zinc/15/22/58/344152258.db2.gz XOBIBEGFASGKGS-ZETCQYMHSA-N -1 3 185.154 0.050 10 0 ACAEHM N#C[N-]C(=O)c1cncc(F)c1 160140766 344158728 /nfs/dbraw/zinc/15/87/28/344158728.db2.gz XMIBVHLFVOLDOQ-UHFFFAOYSA-N -1 3 165.127 0.432 10 0 ACAEHM CCc1c(Cl)[n-]c(=O)n(C)c1=O 160820467 344178107 /nfs/dbraw/zinc/17/81/07/344178107.db2.gz FZLRIWWURDBVDJ-UHFFFAOYSA-N -1 3 188.614 0.289 10 0 ACAEHM O=C(c1cnn[n-]1)C1CCC1 161302488 344188737 /nfs/dbraw/zinc/18/87/37/344188737.db2.gz IYFARXQMVPYXHU-UHFFFAOYSA-N -1 3 151.169 0.788 10 0 ACAEHM O=C(c1c[n-]nn1)C1CCC1 161302488 344188738 /nfs/dbraw/zinc/18/87/38/344188738.db2.gz IYFARXQMVPYXHU-UHFFFAOYSA-N -1 3 151.169 0.788 10 0 ACAEHM O=C(c1cn[n-]n1)C1CCC1 161302488 344188741 /nfs/dbraw/zinc/18/87/41/344188741.db2.gz IYFARXQMVPYXHU-UHFFFAOYSA-N -1 3 151.169 0.788 10 0 ACAEHM Cc1ccoc1-c1n[n-]c(CO)n1 161345607 344190031 /nfs/dbraw/zinc/19/00/31/344190031.db2.gz RSYDYLWRODNPPN-UHFFFAOYSA-N -1 3 179.179 0.865 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](c2nccs2)N1 161408274 344190668 /nfs/dbraw/zinc/19/06/68/344190668.db2.gz UABXRFUVAXVYMG-VKHMYHEASA-N -1 3 183.192 0.024 10 0 ACAEHM O=C1[N-]C(=O)[C@H](c2nccs2)N1 161408405 344190800 /nfs/dbraw/zinc/19/08/00/344190800.db2.gz UABXRFUVAXVYMG-GSVOUGTGSA-N -1 3 183.192 0.024 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cncs1 161445503 344191546 /nfs/dbraw/zinc/19/15/46/344191546.db2.gz CZTNLGUGHXWFQI-RXMQYKEDSA-N -1 3 172.209 0.488 10 0 ACAEHM CN[C@H](C(=O)[O-])c1cncs1 161445377 344191586 /nfs/dbraw/zinc/19/15/86/344191586.db2.gz CZTNLGUGHXWFQI-YFKPBYRVSA-N -1 3 172.209 0.488 10 0 ACAEHM Nc1cc(Br)[n-]c(=O)n1 161720569 344196725 /nfs/dbraw/zinc/19/67/25/344196725.db2.gz PXMDFPSKHLUVHO-UHFFFAOYSA-N -1 3 190.000 0.527 10 0 ACAEHM CCOc1nnc(NC(=O)C2CC2)[n-]1 162055428 344202621 /nfs/dbraw/zinc/20/26/21/344202621.db2.gz FFMZJBACINRTJV-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM CCOc1nc(NC(=O)C2CC2)n[n-]1 162055428 344202623 /nfs/dbraw/zinc/20/26/23/344202623.db2.gz FFMZJBACINRTJV-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM CCOc1n[n-]c(NC(=O)C2CC2)n1 162055428 344202624 /nfs/dbraw/zinc/20/26/24/344202624.db2.gz FFMZJBACINRTJV-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM CCOc1nnc(NC(C)=O)[n-]1 162048341 344202643 /nfs/dbraw/zinc/20/26/43/344202643.db2.gz KOKVIKMCPOCRIA-UHFFFAOYSA-N -1 3 170.172 0.162 10 0 ACAEHM CCOc1nc(NC(C)=O)n[n-]1 162048341 344202644 /nfs/dbraw/zinc/20/26/44/344202644.db2.gz KOKVIKMCPOCRIA-UHFFFAOYSA-N -1 3 170.172 0.162 10 0 ACAEHM CCOc1n[n-]c(NC(C)=O)n1 162048341 344202645 /nfs/dbraw/zinc/20/26/45/344202645.db2.gz KOKVIKMCPOCRIA-UHFFFAOYSA-N -1 3 170.172 0.162 10 0 ACAEHM CCOc1nnc(NC(=O)OC)[n-]1 162075099 344203222 /nfs/dbraw/zinc/20/32/22/344203222.db2.gz DGIKGDZHESOHAJ-UHFFFAOYSA-N -1 3 186.171 0.382 10 0 ACAEHM CCOc1nc(NC(=O)OC)n[n-]1 162075099 344203225 /nfs/dbraw/zinc/20/32/25/344203225.db2.gz DGIKGDZHESOHAJ-UHFFFAOYSA-N -1 3 186.171 0.382 10 0 ACAEHM C[C@@H](N1CC(=O)[N-]C1=O)C(C)(C)C 162941428 344216531 /nfs/dbraw/zinc/21/65/31/344216531.db2.gz WVQJHTZNFIWXCQ-ZCFIWIBFSA-N -1 3 184.239 0.973 10 0 ACAEHM C[C@H](N1CC(=O)[N-]C1=O)C(C)(C)C 162941322 344216642 /nfs/dbraw/zinc/21/66/42/344216642.db2.gz WVQJHTZNFIWXCQ-LURJTMIESA-N -1 3 184.239 0.973 10 0 ACAEHM Nc1noc(-c2cccc(N)c2[O-])n1 163037673 344218651 /nfs/dbraw/zinc/21/86/51/344218651.db2.gz ALPCYVRYVZNMFC-UHFFFAOYSA-N -1 3 192.178 0.607 10 0 ACAEHM Cc1nc(-n2ccnc2)cc(=O)[n-]1 163189439 344220412 /nfs/dbraw/zinc/22/04/12/344220412.db2.gz DHLYFGKKLJKCNB-UHFFFAOYSA-N -1 3 176.179 0.676 10 0 ACAEHM Cc1nc(-n2ccnc2C)cc(=O)[n-]1 163189563 344220485 /nfs/dbraw/zinc/22/04/85/344220485.db2.gz DIPIFBXBCPFBSZ-UHFFFAOYSA-N -1 3 190.206 0.985 10 0 ACAEHM Cc1nc(-n2cccn2)cc(=O)[n-]1 163189696 344220520 /nfs/dbraw/zinc/22/05/20/344220520.db2.gz HPVODBOLLDKDKV-UHFFFAOYSA-N -1 3 176.179 0.676 10 0 ACAEHM CC[C@@](C)(CO)Nc1cc(=O)[n-]cn1 163955342 344233958 /nfs/dbraw/zinc/23/39/58/344233958.db2.gz GKEPGQXITVKGAF-VIFPVBQESA-N -1 3 197.238 0.343 10 0 ACAEHM CC[C@](C)(CO)Nc1cc(=O)[n-]cn1 163955436 344234085 /nfs/dbraw/zinc/23/40/85/344234085.db2.gz GKEPGQXITVKGAF-SECBINFHSA-N -1 3 197.238 0.343 10 0 ACAEHM CCN(C)c1cc(=O)[n-]cn1 165381719 344263166 /nfs/dbraw/zinc/26/31/66/344263166.db2.gz RJMHPHQBWZWDPY-UHFFFAOYSA-N -1 3 153.185 0.226 10 0 ACAEHM NC(=O)/C=C/c1cncc([O-])c1 164696141 344250107 /nfs/dbraw/zinc/25/01/07/344250107.db2.gz OHHUDKPXYUVJKK-OWOJBTEDSA-N -1 3 164.164 0.286 10 0 ACAEHM O=C1[N-]c2c(ccc3c2CCO3)C1=O 164819538 344253128 /nfs/dbraw/zinc/25/31/28/344253128.db2.gz MZXCOIIEJHXHBP-UHFFFAOYSA-N -1 3 189.170 0.756 10 0 ACAEHM NN=c1nc(N)cc(C(F)(F)F)[n-]1 165140322 344259080 /nfs/dbraw/zinc/25/90/80/344259080.db2.gz WWOGBHDRITZHQP-UHFFFAOYSA-N -1 3 193.132 0.363 10 0 ACAEHM O=c1cc(NCC(F)(F)F)nc[n-]1 165174060 344259641 /nfs/dbraw/zinc/25/96/41/344259641.db2.gz RTXHTHADFFIABA-UHFFFAOYSA-N -1 3 193.128 0.744 10 0 ACAEHM CC1(C)C[C@H]1Nc1cc(=O)[n-]cn1 165220399 344260114 /nfs/dbraw/zinc/26/01/14/344260114.db2.gz XLHOSLVKNGMZPC-ZCFIWIBFSA-N -1 3 179.223 0.980 10 0 ACAEHM C[C@@H]1C[C@@H]1Nc1cc(=O)[n-]cn1 165250946 344260598 /nfs/dbraw/zinc/26/05/98/344260598.db2.gz BCSOHSJITRRQJG-RITPCOANSA-N -1 3 165.196 0.590 10 0 ACAEHM C[C@H]1C[C@H]1Nc1cc(=O)[n-]cn1 165251301 344260896 /nfs/dbraw/zinc/26/08/96/344260896.db2.gz BCSOHSJITRRQJG-NTSWFWBYSA-N -1 3 165.196 0.590 10 0 ACAEHM C[C@@H]1C[C@H]1Nc1cc(=O)[n-]cn1 165251170 344260905 /nfs/dbraw/zinc/26/09/05/344260905.db2.gz BCSOHSJITRRQJG-PHDIDXHHSA-N -1 3 165.196 0.590 10 0 ACAEHM C[C@H]1C[C@@H]1Nc1cc(=O)[n-]cn1 165251060 344260931 /nfs/dbraw/zinc/26/09/31/344260931.db2.gz BCSOHSJITRRQJG-WDSKDSINSA-N -1 3 165.196 0.590 10 0 ACAEHM O=c1cc(NCc2c[nH]cn2)nc[n-]1 165297296 344261389 /nfs/dbraw/zinc/26/13/89/344261389.db2.gz PUZBFECARUXPCX-UHFFFAOYSA-N -1 3 191.194 0.105 10 0 ACAEHM O=c1cc(NCC(F)F)nc[n-]1 165316043 344261920 /nfs/dbraw/zinc/26/19/20/344261920.db2.gz YRWZGBRTZIBJDU-UHFFFAOYSA-N -1 3 175.138 0.447 10 0 ACAEHM COCC(C)(C)Nc1cc(=O)[n-]cn1 165335983 344262261 /nfs/dbraw/zinc/26/22/61/344262261.db2.gz LUERRGWNPGGLRG-UHFFFAOYSA-N -1 3 197.238 0.607 10 0 ACAEHM CC1CC(Nc2cc(=O)[n-]cn2)C1 165351077 344262634 /nfs/dbraw/zinc/26/26/34/344262634.db2.gz LOFWGGNRJNSMPS-UHFFFAOYSA-N -1 3 179.223 0.980 10 0 ACAEHM CC(C)(C)Nc1cc(=O)[n-]cn1 165408987 344263133 /nfs/dbraw/zinc/26/31/33/344263133.db2.gz XKGWWZCTZFDJCQ-UHFFFAOYSA-N -1 3 167.212 0.980 10 0 ACAEHM Cc1nc(N2CC[C@@H](O)C2)cc(=O)[n-]1 165410088 344263400 /nfs/dbraw/zinc/26/34/00/344263400.db2.gz OVGAZUFHUOKZHM-SSDOTTSWSA-N -1 3 195.222 0.062 10 0 ACAEHM CCc1nc(NC2CC2)cc(=O)[n-]1 165701683 344267747 /nfs/dbraw/zinc/26/77/47/344267747.db2.gz UHDQKUQDBSBJBP-UHFFFAOYSA-N -1 3 179.223 0.907 10 0 ACAEHM O=c1cc(NCc2ccco2)nc[n-]1 165698915 344267837 /nfs/dbraw/zinc/26/78/37/344267837.db2.gz VBPGNOPYERYEAV-UHFFFAOYSA-N -1 3 191.190 0.975 10 0 ACAEHM Nc1c(NCC2CC2)nc[n-]c1=O 165706493 344267873 /nfs/dbraw/zinc/26/78/73/344267873.db2.gz PQTWNYMCSLLAGN-UHFFFAOYSA-N -1 3 180.211 0.174 10 0 ACAEHM CCC(CC)Nc1nc[n-]c(=O)c1N 165704156 344267905 /nfs/dbraw/zinc/26/79/05/344267905.db2.gz HTNQFTKYJKCSOS-UHFFFAOYSA-N -1 3 196.254 0.953 10 0 ACAEHM CCC[C@H](C)Nc1nc[n-]c(=O)c1N 165708378 344267978 /nfs/dbraw/zinc/26/79/78/344267978.db2.gz DMDBNAOKYOMLFG-LURJTMIESA-N -1 3 196.254 0.953 10 0 ACAEHM CC(C)CNc1nc[n-]c(=O)c1N 165702640 344268002 /nfs/dbraw/zinc/26/80/02/344268002.db2.gz FEFSLONXENXULT-UHFFFAOYSA-N -1 3 182.227 0.420 10 0 ACAEHM CC(C)[C@H](C)Nc1nc[n-]c(=O)c1N 165722376 344268365 /nfs/dbraw/zinc/26/83/65/344268365.db2.gz YSVRGTJOXNDIFI-LURJTMIESA-N -1 3 196.254 0.809 10 0 ACAEHM CCc1nc(NC[C@H](C)O)cc(=O)[n-]1 165732002 344268379 /nfs/dbraw/zinc/26/83/79/344268379.db2.gz NCLJJEWEOYRCCS-LURJTMIESA-N -1 3 197.238 0.125 10 0 ACAEHM CC(C)[C@@H](C)Nc1nc[n-]c(=O)c1N 165722250 344268390 /nfs/dbraw/zinc/26/83/90/344268390.db2.gz YSVRGTJOXNDIFI-ZCFIWIBFSA-N -1 3 196.254 0.809 10 0 ACAEHM Nc1c(NCC2CCC2)nc[n-]c1=O 165725397 344268394 /nfs/dbraw/zinc/26/83/94/344268394.db2.gz WGNZRBHRTVEEOP-UHFFFAOYSA-N -1 3 194.238 0.564 10 0 ACAEHM CCc1nc(NC[C@@H](C)O)cc(=O)[n-]1 165731878 344268407 /nfs/dbraw/zinc/26/84/07/344268407.db2.gz NCLJJEWEOYRCCS-ZCFIWIBFSA-N -1 3 197.238 0.125 10 0 ACAEHM CC(C)(C)CNc1nc[n-]c(=O)c1N 165763319 344268895 /nfs/dbraw/zinc/26/88/95/344268895.db2.gz PJWJLKPKFAGOLQ-UHFFFAOYSA-N -1 3 196.254 0.810 10 0 ACAEHM CC1(C)C[C@H]1Nc1nc[n-]c(=O)c1N 165789665 344269683 /nfs/dbraw/zinc/26/96/83/344269683.db2.gz LZALAEQRSOKEBW-RXMQYKEDSA-N -1 3 194.238 0.563 10 0 ACAEHM CC1(C)C[C@@H]1Nc1nc[n-]c(=O)c1N 165789536 344269848 /nfs/dbraw/zinc/26/98/48/344269848.db2.gz LZALAEQRSOKEBW-YFKPBYRVSA-N -1 3 194.238 0.563 10 0 ACAEHM C[C@H]1C[C@H]1Nc1nc[n-]c(=O)c1N 165801567 344270100 /nfs/dbraw/zinc/27/01/00/344270100.db2.gz ZXWBCDIYFNPUKC-CRCLSJGQSA-N -1 3 180.211 0.172 10 0 ACAEHM C[C@H]1C[C@@H]1Nc1nc[n-]c(=O)c1N 165801319 344270172 /nfs/dbraw/zinc/27/01/72/344270172.db2.gz ZXWBCDIYFNPUKC-WHFBIAKZSA-N -1 3 180.211 0.172 10 0 ACAEHM Nc1c(NC2CCC2)nc[n-]c1=O 165800123 344270283 /nfs/dbraw/zinc/27/02/83/344270283.db2.gz IFJQPLUMMOEQGZ-UHFFFAOYSA-N -1 3 180.211 0.317 10 0 ACAEHM C[C@@H]1C[C@@H]1Nc1nc[n-]c(=O)c1N 165801199 344270318 /nfs/dbraw/zinc/27/03/18/344270318.db2.gz ZXWBCDIYFNPUKC-UHNVWZDZSA-N -1 3 180.211 0.172 10 0 ACAEHM C[C@@H]1C[C@H]1Nc1nc[n-]c(=O)c1N 165801456 344270352 /nfs/dbraw/zinc/27/03/52/344270352.db2.gz ZXWBCDIYFNPUKC-RFZPGFLSSA-N -1 3 180.211 0.172 10 0 ACAEHM O=c1cc(Nn2cccc2)nc[n-]1 165860426 344271462 /nfs/dbraw/zinc/27/14/62/344271462.db2.gz CRLOFHHKEUYUFX-UHFFFAOYSA-N -1 3 176.179 0.447 10 0 ACAEHM Cc1nc(NN(C)C)cc(=O)[n-]1 165884818 344272003 /nfs/dbraw/zinc/27/20/03/344272003.db2.gz VOLDQXQWVGFTSZ-UHFFFAOYSA-N -1 3 168.200 0.379 10 0 ACAEHM Nc1c(NCC(F)F)nc[n-]c1=O 165878345 344272064 /nfs/dbraw/zinc/27/20/64/344272064.db2.gz SUINXUWTXQDZFE-UHFFFAOYSA-N -1 3 190.153 0.029 10 0 ACAEHM CCc1nc(NN(C)C)cc(=O)[n-]1 165884395 344272070 /nfs/dbraw/zinc/27/20/70/344272070.db2.gz KRWNTMMGXAMPOY-UHFFFAOYSA-N -1 3 182.227 0.221 10 0 ACAEHM C[C@@H]1C[C@@H]1CNc1nc[n-]c(=O)c1N 165896511 344272122 /nfs/dbraw/zinc/27/21/22/344272122.db2.gz UXGBDDAQKRQRPB-PHDIDXHHSA-N -1 3 194.238 0.420 10 0 ACAEHM C[C@H]1C[C@H]1CNc1nc[n-]c(=O)c1N 165896828 344272304 /nfs/dbraw/zinc/27/23/04/344272304.db2.gz UXGBDDAQKRQRPB-WDSKDSINSA-N -1 3 194.238 0.420 10 0 ACAEHM C[C@@H]1C[C@H]1CNc1nc[n-]c(=O)c1N 165896742 344272325 /nfs/dbraw/zinc/27/23/25/344272325.db2.gz UXGBDDAQKRQRPB-RITPCOANSA-N -1 3 194.238 0.420 10 0 ACAEHM C[C@H]1C[C@@H]1CNc1nc[n-]c(=O)c1N 165896641 344272384 /nfs/dbraw/zinc/27/23/84/344272384.db2.gz UXGBDDAQKRQRPB-NTSWFWBYSA-N -1 3 194.238 0.420 10 0 ACAEHM Cc1nc(NC2(CO)CC2)cc(=O)[n-]1 165966058 344272923 /nfs/dbraw/zinc/27/29/23/344272923.db2.gz OQARXSANSMDIQT-UHFFFAOYSA-N -1 3 195.222 0.427 10 0 ACAEHM C[C@H](CO)Sc1cc(=O)[n-]cn1 165998525 344273246 /nfs/dbraw/zinc/27/32/46/344273246.db2.gz GSNUFTSKQDLRNK-RXMQYKEDSA-N -1 3 186.236 0.243 10 0 ACAEHM C[C@@H](CO)Sc1cc(=O)[n-]cn1 165998392 344273434 /nfs/dbraw/zinc/27/34/34/344273434.db2.gz GSNUFTSKQDLRNK-YFKPBYRVSA-N -1 3 186.236 0.243 10 0 ACAEHM Cc1nc(N(C)[C@@H](C)CO)cc(=O)[n-]1 166183316 344276007 /nfs/dbraw/zinc/27/60/07/344276007.db2.gz LRHDSBMRFLHNTL-LURJTMIESA-N -1 3 197.238 0.308 10 0 ACAEHM Cc1cc(C(=O)[O-])cc(NCCO)n1 166406580 344281272 /nfs/dbraw/zinc/28/12/72/344281272.db2.gz PIBVQVAHCJNVCH-UHFFFAOYSA-N -1 3 196.206 0.492 10 0 ACAEHM Cc1nccn1-c1cc(=O)[n-]cn1 166538678 344283895 /nfs/dbraw/zinc/28/38/95/344283895.db2.gz ILHAOBXVBSGMAO-UHFFFAOYSA-N -1 3 176.179 0.264 10 0 ACAEHM CCc1nccn1-c1cc(=O)[n-]cn1 166539040 344283965 /nfs/dbraw/zinc/28/39/65/344283965.db2.gz SMFJRGZOZRTBKZ-UHFFFAOYSA-N -1 3 190.206 0.518 10 0 ACAEHM Cc1nc(-n2cncn2)cc(=O)[n-]1 166539535 344284046 /nfs/dbraw/zinc/28/40/46/344284046.db2.gz FBEAAOSDKOGGDY-UHFFFAOYSA-N -1 3 177.167 0.071 10 0 ACAEHM Cc1ccn(-c2cc(=O)[n-]cn2)n1 166540408 344284058 /nfs/dbraw/zinc/28/40/58/344284058.db2.gz TYVJNOVONKUGDF-UHFFFAOYSA-N -1 3 176.179 0.264 10 0 ACAEHM CCc1nc(N(C)C)cc(=O)[n-]1 166547584 344284360 /nfs/dbraw/zinc/28/43/60/344284360.db2.gz UEKZQFCNZPONAW-UHFFFAOYSA-N -1 3 167.212 0.398 10 0 ACAEHM CN(C)c1cc(=O)[n-]c(C2CC2)n1 166547715 344284414 /nfs/dbraw/zinc/28/44/14/344284414.db2.gz UQSULGHEWIEXGR-UHFFFAOYSA-N -1 3 179.223 0.713 10 0 ACAEHM C[C@@H]1C[C@H]1Cn1c(=O)[n-][nH]c1=S 167296681 344301818 /nfs/dbraw/zinc/30/18/18/344301818.db2.gz FGSJPOUECRRKTI-UHNVWZDZSA-N -1 3 185.252 0.516 10 0 ACAEHM C[C@@H]1C[C@@H]1Cn1c(=O)[n-][nH]c1=S 167296475 344301986 /nfs/dbraw/zinc/30/19/86/344301986.db2.gz FGSJPOUECRRKTI-RFZPGFLSSA-N -1 3 185.252 0.516 10 0 ACAEHM C[C@H]1C[C@@H]1Cn1c(=O)[n-][nH]c1=S 167296572 344302033 /nfs/dbraw/zinc/30/20/33/344302033.db2.gz FGSJPOUECRRKTI-CRCLSJGQSA-N -1 3 185.252 0.516 10 0 ACAEHM C[C@H]1C[C@H]1Cn1c(=O)[n-][nH]c1=S 167296782 344302071 /nfs/dbraw/zinc/30/20/71/344302071.db2.gz FGSJPOUECRRKTI-WHFBIAKZSA-N -1 3 185.252 0.516 10 0 ACAEHM CCOc1nc2[n-]cnc(N)c-2n1 167339825 344303046 /nfs/dbraw/zinc/30/30/46/344303046.db2.gz CJJWMNSMAOPAHV-UHFFFAOYSA-N -1 3 179.183 0.334 10 0 ACAEHM CCOc1nc2nc[n-]c(N)c-2n1 167339825 344303048 /nfs/dbraw/zinc/30/30/48/344303048.db2.gz CJJWMNSMAOPAHV-UHFFFAOYSA-N -1 3 179.183 0.334 10 0 ACAEHM CCOc1nc2c(N)ncnc2[n-]1 167339825 344303049 /nfs/dbraw/zinc/30/30/49/344303049.db2.gz CJJWMNSMAOPAHV-UHFFFAOYSA-N -1 3 179.183 0.334 10 0 ACAEHM CCOc1nc2ncnc(N)c2[n-]1 167339825 344303053 /nfs/dbraw/zinc/30/30/53/344303053.db2.gz CJJWMNSMAOPAHV-UHFFFAOYSA-N -1 3 179.183 0.334 10 0 ACAEHM C[C@H]1C[C@@H]1CN1CC(=O)[N-]C1=O 167362732 344303360 /nfs/dbraw/zinc/30/33/60/344303360.db2.gz SNCPUABNLBKWKX-NTSWFWBYSA-N -1 3 168.196 0.194 10 0 ACAEHM CC(=O)c1nc2[n-]cnc(N)c-2n1 167352551 344303391 /nfs/dbraw/zinc/30/33/91/344303391.db2.gz VYECBDNURGEOCM-UHFFFAOYSA-N -1 3 177.167 0.138 10 0 ACAEHM CC(=O)c1nc2nc[n-]c(N)c-2n1 167352551 344303394 /nfs/dbraw/zinc/30/33/94/344303394.db2.gz VYECBDNURGEOCM-UHFFFAOYSA-N -1 3 177.167 0.138 10 0 ACAEHM CC(=O)c1nc2ncnc(N)c2[n-]1 167352551 344303395 /nfs/dbraw/zinc/30/33/95/344303395.db2.gz VYECBDNURGEOCM-UHFFFAOYSA-N -1 3 177.167 0.138 10 0 ACAEHM CC(=O)c1nc2c(N)ncnc2[n-]1 167352551 344303398 /nfs/dbraw/zinc/30/33/98/344303398.db2.gz VYECBDNURGEOCM-UHFFFAOYSA-N -1 3 177.167 0.138 10 0 ACAEHM C[C@@H]1C[C@H]1CN1CC(=O)[N-]C1=O 167362845 344303505 /nfs/dbraw/zinc/30/35/05/344303505.db2.gz SNCPUABNLBKWKX-RITPCOANSA-N -1 3 168.196 0.194 10 0 ACAEHM CC[N-]S(=O)(=O)c1ccc(C)o1 167359877 344303576 /nfs/dbraw/zinc/30/35/76/344303576.db2.gz JQXVWYLNVNPFMH-UHFFFAOYSA-N -1 3 189.236 0.886 10 0 ACAEHM C[C@@H]1C[C@@H]1CN1CC(=O)[N-]C1=O 167362622 344303614 /nfs/dbraw/zinc/30/36/14/344303614.db2.gz SNCPUABNLBKWKX-PHDIDXHHSA-N -1 3 168.196 0.194 10 0 ACAEHM C[C@@H]1CCN[C@H](c2n[nH]c(=O)[n-]2)C1 167611132 344309187 /nfs/dbraw/zinc/30/91/87/344309187.db2.gz DEUQPJHSJXVJDJ-RITPCOANSA-N -1 3 182.227 0.159 10 0 ACAEHM C[C@@H]1CCN[C@@H](c2n[nH]c(=O)[n-]2)C1 167611339 344309264 /nfs/dbraw/zinc/30/92/64/344309264.db2.gz DEUQPJHSJXVJDJ-PHDIDXHHSA-N -1 3 182.227 0.159 10 0 ACAEHM C[C@H]1CCN[C@H](c2n[nH]c(=O)[n-]2)C1 167611229 344309355 /nfs/dbraw/zinc/30/93/55/344309355.db2.gz DEUQPJHSJXVJDJ-WDSKDSINSA-N -1 3 182.227 0.159 10 0 ACAEHM C[C@H]1CCN[C@@H](c2n[nH]c(=O)[n-]2)C1 167611441 344309391 /nfs/dbraw/zinc/30/93/91/344309391.db2.gz DEUQPJHSJXVJDJ-NTSWFWBYSA-N -1 3 182.227 0.159 10 0 ACAEHM CNCc1nc(C(=O)[O-])c(C)s1 167631375 344310124 /nfs/dbraw/zinc/31/01/24/344310124.db2.gz ILBKMDSPESMKRD-UHFFFAOYSA-N -1 3 186.236 0.869 10 0 ACAEHM CC[C@H]1CCN[C@@H](C(=O)[N-]C#N)C1 167679454 344311041 /nfs/dbraw/zinc/31/10/41/344311041.db2.gz CFPSIXZLNOQDRX-JGVFFNPUSA-N -1 3 181.239 0.362 10 0 ACAEHM CC[C@@H]1CCN[C@@H](C(=O)[N-]C#N)C1 167679341 344311110 /nfs/dbraw/zinc/31/11/10/344311110.db2.gz CFPSIXZLNOQDRX-HTQZYQBOSA-N -1 3 181.239 0.362 10 0 ACAEHM CC[C@H]1CCN[C@H](C(=O)[N-]C#N)C1 167679246 344311132 /nfs/dbraw/zinc/31/11/32/344311132.db2.gz CFPSIXZLNOQDRX-YUMQZZPRSA-N -1 3 181.239 0.362 10 0 ACAEHM CC[C@@H]1CCN[C@H](C(=O)[N-]C#N)C1 167679145 344311168 /nfs/dbraw/zinc/31/11/68/344311168.db2.gz CFPSIXZLNOQDRX-SFYZADRCSA-N -1 3 181.239 0.362 10 0 ACAEHM Cc1nc(CCN(C)C)[n-]c(=O)c1F 167758750 344313903 /nfs/dbraw/zinc/31/39/03/344313903.db2.gz AVICDWVZYDMYEC-UHFFFAOYSA-N -1 3 199.229 0.322 10 0 ACAEHM Cn1ccnc1NCC(C)(C)C(=O)[O-] 167907189 344316507 /nfs/dbraw/zinc/31/65/07/344316507.db2.gz FNSQXDDYTQCIEJ-UHFFFAOYSA-N -1 3 197.238 0.943 10 0 ACAEHM Cc1cc(=NC#N)[n-]o1 168156625 344322183 /nfs/dbraw/zinc/32/21/83/344322183.db2.gz QUZZGAFCZPAQLW-UHFFFAOYSA-N -1 3 123.115 0.876 10 0 ACAEHM N#CN=c1cco[n-]1 168198569 344324549 /nfs/dbraw/zinc/32/45/49/344324549.db2.gz KPGSVJVGPGTFBM-UHFFFAOYSA-N -1 3 109.088 0.568 10 0 ACAEHM C[C@@H]1C[C@H]1c1ncc(CN)c(=O)[n-]1 168324661 344328239 /nfs/dbraw/zinc/32/82/39/344328239.db2.gz PWLVBXITPMWLDH-IYSWYEEDSA-N -1 3 179.223 0.352 10 0 ACAEHM CC1(c2ncc(CN)c(=O)[n-]2)CC1 168320145 344328243 /nfs/dbraw/zinc/32/82/43/344328243.db2.gz AMFJBCUGHVSONF-UHFFFAOYSA-N -1 3 179.223 0.280 10 0 ACAEHM CC(C)(C)Cc1ncc(CN)c(=O)[n-]1 168318637 344328309 /nfs/dbraw/zinc/32/83/09/344328309.db2.gz AMWZDNKSOMYEAT-UHFFFAOYSA-N -1 3 195.266 0.817 10 0 ACAEHM C[C@@H]1C[C@@H]1c1ncc(CN)c(=O)[n-]1 168324489 344328319 /nfs/dbraw/zinc/32/83/19/344328319.db2.gz PWLVBXITPMWLDH-VDTYLAMSSA-N -1 3 179.223 0.352 10 0 ACAEHM C[C@H]1C[C@H]1c1ncc(CN)c(=O)[n-]1 168324742 344328440 /nfs/dbraw/zinc/32/84/40/344328440.db2.gz PWLVBXITPMWLDH-CAHLUQPWSA-N -1 3 179.223 0.352 10 0 ACAEHM NCc1cnc(CC2CC2)[n-]c1=O 168316412 344328478 /nfs/dbraw/zinc/32/84/78/344328478.db2.gz RLYOLPVPLKIXQE-UHFFFAOYSA-N -1 3 179.223 0.181 10 0 ACAEHM COC(C)(C)c1ncc(CN)c(=O)[n-]1 168318878 344328496 /nfs/dbraw/zinc/32/84/96/344328496.db2.gz ORZWOKGLWLCFLP-UHFFFAOYSA-N -1 3 197.238 0.110 10 0 ACAEHM C[C@H]1C[C@@H]1c1ncc(CN)c(=O)[n-]1 168324566 344328590 /nfs/dbraw/zinc/32/85/90/344328590.db2.gz PWLVBXITPMWLDH-FSPLSTOPSA-N -1 3 179.223 0.352 10 0 ACAEHM CC1(O)CCN(/C=C/C(=O)[O-])CC1 168551155 344332442 /nfs/dbraw/zinc/33/24/42/344332442.db2.gz LHZBNVWVEPPTDZ-GORDUTHDSA-N -1 3 185.223 0.432 10 0 ACAEHM C/C=C/CCN1CC(=O)[N-]C1=O 169001425 344342082 /nfs/dbraw/zinc/34/20/82/344342082.db2.gz UEROBXHQBYTONT-NSCUHMNNSA-N -1 3 168.196 0.504 10 0 ACAEHM CC(C)(C)c1[n-]n(CCO)c(=O)c1N 169085854 344344089 /nfs/dbraw/zinc/34/40/89/344344089.db2.gz XIPBTJFQJUYOKZ-UHFFFAOYSA-N -1 3 199.254 0.461 10 0 ACAEHM CC(C)c1[n-]n(CCO)c(=O)c1N 169085948 344344127 /nfs/dbraw/zinc/34/41/27/344344127.db2.gz JADZNNAETWGUDN-UHFFFAOYSA-N -1 3 185.227 0.287 10 0 ACAEHM CC(C)Cc1[n-]n(C)c(=O)c1N 169086980 344344447 /nfs/dbraw/zinc/34/44/47/344344447.db2.gz DKEUKIBGRHNMHQ-UHFFFAOYSA-N -1 3 169.228 0.906 10 0 ACAEHM Cn1[n-]c(C2CC2)c(N)c1=O 169087070 344344480 /nfs/dbraw/zinc/34/44/80/344344480.db2.gz LBJRZEYKQOJPRW-UHFFFAOYSA-N -1 3 153.185 0.585 10 0 ACAEHM CC(C)Cc1[n-][nH]c(=O)c1N 169088655 344344572 /nfs/dbraw/zinc/34/45/72/344344572.db2.gz QIWQHICIJBTDJX-UHFFFAOYSA-N -1 3 155.201 0.896 10 0 ACAEHM Nc1c(C2CC2)[n-]n(CCO)c1=O 169086351 344344623 /nfs/dbraw/zinc/34/46/23/344344623.db2.gz GSNSLUHWEGLGSM-UHFFFAOYSA-N -1 3 183.211 0.041 10 0 ACAEHM CCCc1[n-][nH]c(=O)c1N 169088346 344344704 /nfs/dbraw/zinc/34/47/04/344344704.db2.gz LWHILHWVZRNOFL-UHFFFAOYSA-N -1 3 141.174 0.650 10 0 ACAEHM CC(C)(C)c1[n-][nH]c(=O)c1N 169088443 344344714 /nfs/dbraw/zinc/34/47/14/344344714.db2.gz IXEUUZRSNZLZMT-UHFFFAOYSA-N -1 3 155.201 0.995 10 0 ACAEHM Cc1[n-]n(-c2ccncn2)c(=O)c1N 169106440 344345153 /nfs/dbraw/zinc/34/51/53/344345153.db2.gz MEVJTIRDTHSWQO-UHFFFAOYSA-N -1 3 191.194 0.259 10 0 ACAEHM Cc1[n-]n(CCN(C)C)c(=O)c1N 169100654 344345173 /nfs/dbraw/zinc/34/51/73/344345173.db2.gz NFRKYSBRQXCOQB-UHFFFAOYSA-N -1 3 184.243 0.041 10 0 ACAEHM Cc1[n-]n([C@H]2CCC[C@@H]2O)c(=O)c1N 169101403 344345178 /nfs/dbraw/zinc/34/51/78/344345178.db2.gz PFCDXKKALMPDGN-BQBZGAKWSA-N -1 3 197.238 0.565 10 0 ACAEHM Cc1[n-]n([C@H]2CCC[C@H]2O)c(=O)c1N 169101584 344345188 /nfs/dbraw/zinc/34/51/88/344345188.db2.gz PFCDXKKALMPDGN-NKWVEPMBSA-N -1 3 197.238 0.565 10 0 ACAEHM Cc1[n-]n([C@@H]2CCC[C@@H]2O)c(=O)c1N 169101320 344345267 /nfs/dbraw/zinc/34/52/67/344345267.db2.gz PFCDXKKALMPDGN-RQJHMYQMSA-N -1 3 197.238 0.565 10 0 ACAEHM CCc1[n-]n(CC)c(=O)c1N 169093559 344345277 /nfs/dbraw/zinc/34/52/77/344345277.db2.gz MUYJJMOBJUPUME-UHFFFAOYSA-N -1 3 155.201 0.753 10 0 ACAEHM Cc1[n-]n([C@@H]2CCC[C@H]2O)c(=O)c1N 169101496 344345302 /nfs/dbraw/zinc/34/53/02/344345302.db2.gz PFCDXKKALMPDGN-RNFRBKRXSA-N -1 3 197.238 0.565 10 0 ACAEHM Cc1[n-]n(-c2nccs2)c(=O)c1N 169107684 344345910 /nfs/dbraw/zinc/34/59/10/344345910.db2.gz HTAIAAANXUAKFF-UHFFFAOYSA-N -1 3 196.235 0.925 10 0 ACAEHM O=C(Nc1ccccc1[O-])OCCO 169218836 344348779 /nfs/dbraw/zinc/34/87/79/344348779.db2.gz DPBGRFRQKPYUGA-UHFFFAOYSA-N -1 3 197.190 0.933 10 0 ACAEHM CC(C)NC(=O)[N-]C1=NCCS1 170283140 344353590 /nfs/dbraw/zinc/35/35/90/344353590.db2.gz WCMWWGXKWKXFLS-UHFFFAOYSA-N -1 3 187.268 0.797 10 0 ACAEHM CCNC(=O)[N-]C1=NCCS1 170281729 344353735 /nfs/dbraw/zinc/35/37/35/344353735.db2.gz DZUHVGGLCLVZLG-UHFFFAOYSA-N -1 3 173.241 0.408 10 0 ACAEHM CCCNC(=O)[N-]C1=NCCS1 170298236 344354084 /nfs/dbraw/zinc/35/40/84/344354084.db2.gz XBOMFMGRCVRXHB-UHFFFAOYSA-N -1 3 187.268 0.798 10 0 ACAEHM CC(C)Sc1nc(=O)[nH][n-]1 197086012 344359513 /nfs/dbraw/zinc/35/95/13/344359513.db2.gz HIMRAOOMAFSYKS-UHFFFAOYSA-N -1 3 159.214 0.599 10 0 ACAEHM COc1cc([O-])c2c(c1)C(=O)O[C@@H]2O 198787898 344360570 /nfs/dbraw/zinc/36/05/70/344360570.db2.gz YDXBCDPAVBNPKI-VIFPVBQESA-N -1 3 196.158 0.562 10 0 ACAEHM COc1cc([O-])c2c(c1)C(=O)O[C@H]2O 198787880 344360834 /nfs/dbraw/zinc/36/08/34/344360834.db2.gz YDXBCDPAVBNPKI-SECBINFHSA-N -1 3 196.158 0.562 10 0 ACAEHM CCC(=O)[N-]C1=NC(=O)CS1 211774246 344378640 /nfs/dbraw/zinc/37/86/40/344378640.db2.gz KEHYZBYRFZHARH-UHFFFAOYSA-N -1 3 172.209 0.142 10 0 ACAEHM CN1CC/C(=C/C(=O)[O-])C1 213176138 344380756 /nfs/dbraw/zinc/38/07/56/344380756.db2.gz VKPXWZSTIPJRNN-XQRVVYSFSA-N -1 3 141.170 0.333 10 0 ACAEHM CC(=O)N[C@@H](C)c1ccc([O-])cn1 215532009 344389515 /nfs/dbraw/zinc/38/95/15/344389515.db2.gz FGHVCRKGULGQLQ-LURJTMIESA-N -1 3 180.207 0.984 10 0 ACAEHM CC[C@@]1(c2nc(=O)[n-][n-]2)CCC[NH2+]1 215625804 344390613 /nfs/dbraw/zinc/39/06/13/344390613.db2.gz JYMHGTZWESSJAD-QMMMGPOBSA-N -1 3 182.227 0.087 10 0 ACAEHM O=C([O-])C1CN(C2CSC2)C1 216083964 344394722 /nfs/dbraw/zinc/39/47/22/344394722.db2.gz KIBVTUXAHDBKLE-UHFFFAOYSA-N -1 3 173.237 0.118 10 0 ACAEHM O=C([O-])CC1CN(C2CC2)C1 216095969 344394776 /nfs/dbraw/zinc/39/47/76/344394776.db2.gz IAPIKLVTCOAOOQ-UHFFFAOYSA-N -1 3 155.197 0.555 10 0 ACAEHM O=C([O-])[C@H]1CN(C2CC2)CCS1 216074670 344394808 /nfs/dbraw/zinc/39/48/08/344394808.db2.gz OXWFWKDWUXJVOW-SSDOTTSWSA-N -1 3 187.264 0.651 10 0 ACAEHM COC(=O)Cc1ccc([O-])cn1 217648738 344404216 /nfs/dbraw/zinc/40/42/16/344404216.db2.gz XNLAMZJZCZRMNM-UHFFFAOYSA-N -1 3 167.164 0.503 10 0 ACAEHM CO[N-]C(=O)/C=C\c1ccnn1C 218617493 344414045 /nfs/dbraw/zinc/41/40/45/344414045.db2.gz PSUYABOEFWXVAO-ARJAWSKDSA-N -1 3 181.195 0.111 10 0 ACAEHM CN1C(=O)c2c([O-])ccc(O)c2C1=O 219379643 344422948 /nfs/dbraw/zinc/42/29/48/344422948.db2.gz ZFXZZDPFMCDVGF-UHFFFAOYSA-N -1 3 193.158 0.324 10 0 ACAEHM C[C@H]1CC[C@@H](C)N1[C@H](C)C(=O)[N-]C#N 219946538 344429417 /nfs/dbraw/zinc/42/94/17/344429417.db2.gz WYQJDUXAWAUKOX-HRDYMLBCSA-N -1 3 195.266 0.845 10 0 ACAEHM CON(C)C(=O)c1cc([O-])cc(O)c1 220387055 344431948 /nfs/dbraw/zinc/43/19/48/344431948.db2.gz NZKXYNVPFFLCCU-UHFFFAOYSA-N -1 3 197.190 0.731 10 0 ACAEHM CN(C)C(=O)c1cc([O-])cc(O)c1 220553316 344433218 /nfs/dbraw/zinc/43/32/18/344433218.db2.gz CFICBWWMHSMTDZ-UHFFFAOYSA-N -1 3 181.191 0.800 10 0 ACAEHM CONC(=O)c1cc([O-])cc(O)c1 220558756 344433455 /nfs/dbraw/zinc/43/34/55/344433455.db2.gz XLHHMKXZHBSVTK-UHFFFAOYSA-N -1 3 183.163 0.389 10 0 ACAEHM O=C([O-])/C=C\CN1CCC[C@H](O)C1 220593189 344433538 /nfs/dbraw/zinc/43/35/38/344433538.db2.gz HPWOSZHRLXGRFY-LTMVXPGCSA-N -1 3 185.223 0.084 10 0 ACAEHM O=C([O-])/C=C\CN1CCC[C@@H](O)C1 220593256 344433795 /nfs/dbraw/zinc/43/37/95/344433795.db2.gz HPWOSZHRLXGRFY-DLRBJTRDSA-N -1 3 185.223 0.084 10 0 ACAEHM CO[C@H]1CCC[C@@]2(C1)NC(=O)[N-]C2=O 221128719 344437990 /nfs/dbraw/zinc/43/79/90/344437990.db2.gz FBXBDMDMHVJEOL-RCOVLWMOSA-N -1 3 198.222 0.154 10 0 ACAEHM CO[C@@H]1CCC[C@]2(C1)NC(=O)[N-]C2=O 221128519 344438039 /nfs/dbraw/zinc/43/80/39/344438039.db2.gz FBXBDMDMHVJEOL-HZGVNTEJSA-N -1 3 198.222 0.154 10 0 ACAEHM CO[C@H]1CCC[C@]2(C1)NC(=O)[N-]C2=O 221128586 344438100 /nfs/dbraw/zinc/43/81/00/344438100.db2.gz FBXBDMDMHVJEOL-IMTBSYHQSA-N -1 3 198.222 0.154 10 0 ACAEHM C[C@H]1CN(C[C@H](C)C(=O)[O-])CCO1 223126243 344457229 /nfs/dbraw/zinc/45/72/29/344457229.db2.gz WLWFNYIZSGVIBX-YUMQZZPRSA-N -1 3 187.239 0.428 10 0 ACAEHM CCCOc1cc(=O)[n-]cn1 223739287 344462329 /nfs/dbraw/zinc/46/23/29/344462329.db2.gz FDGWTWSJGIIPOE-UHFFFAOYSA-N -1 3 154.169 0.559 10 0 ACAEHM COc1ccc(NC(=O)CN)c([O-])c1 223769464 344463331 /nfs/dbraw/zinc/46/33/31/344463331.db2.gz AWTQCAPKJHGKSR-UHFFFAOYSA-N -1 3 196.206 0.298 10 0 ACAEHM CONC(=O)c1cc(O)ccc1[O-] 224755830 344472902 /nfs/dbraw/zinc/47/29/02/344472902.db2.gz XZVAFZQLCNVMSH-UHFFFAOYSA-N -1 3 183.163 0.389 10 0 ACAEHM CC(=O)[N-]OCC1CC1 224744472 344473153 /nfs/dbraw/zinc/47/31/53/344473153.db2.gz LDJIBLKHTWCQKX-UHFFFAOYSA-N -1 3 129.159 0.464 10 0 ACAEHM CCONC(=O)c1cc(O)ccc1[O-] 224752356 344473211 /nfs/dbraw/zinc/47/32/11/344473211.db2.gz NMZFDNALRPVZPF-UHFFFAOYSA-N -1 3 197.190 0.779 10 0 ACAEHM Cc1nnc(-c2cnn[n-]2)o1 224921787 344473964 /nfs/dbraw/zinc/47/39/64/344473964.db2.gz HHJRTDLIEYMKAL-UHFFFAOYSA-N -1 3 151.129 0.163 10 0 ACAEHM Cc1nnc(-c2c[n-]nn2)o1 224921787 344473966 /nfs/dbraw/zinc/47/39/66/344473966.db2.gz HHJRTDLIEYMKAL-UHFFFAOYSA-N -1 3 151.129 0.163 10 0 ACAEHM Cc1nnc(-c2cn[n-]n2)o1 224921787 344473970 /nfs/dbraw/zinc/47/39/70/344473970.db2.gz HHJRTDLIEYMKAL-UHFFFAOYSA-N -1 3 151.129 0.163 10 0 ACAEHM CN1CCC[C@@H]1Cn1nn[n-]c1=S 225825928 344488015 /nfs/dbraw/zinc/48/80/15/344488015.db2.gz WFNIXZQPMVRENX-ZCFIWIBFSA-N -1 3 199.283 0.056 10 0 ACAEHM CN1CCC[C@H]1Cn1nn[n-]c1=S 225825947 344488041 /nfs/dbraw/zinc/48/80/41/344488041.db2.gz WFNIXZQPMVRENX-LURJTMIESA-N -1 3 199.283 0.056 10 0 ACAEHM N[C@@]1(C(=O)[O-])COCc2ccccc21 226015576 344490428 /nfs/dbraw/zinc/49/04/28/344490428.db2.gz LYRCCJBFNPYEFA-JTQLQIEISA-N -1 3 193.202 0.455 10 0 ACAEHM N[C@]1(C(=O)[O-])COCc2ccccc21 226015589 344490525 /nfs/dbraw/zinc/49/05/25/344490525.db2.gz LYRCCJBFNPYEFA-SNVBAGLBSA-N -1 3 193.202 0.455 10 0 ACAEHM O=c1[n-]cncc1-c1cncnc1 226207799 344495234 /nfs/dbraw/zinc/49/52/34/344495234.db2.gz NJKNLFJFFTXHSM-UHFFFAOYSA-N -1 3 174.163 0.227 10 0 ACAEHM C[C@H]1COCCN1[C@@H](C(=O)[O-])C1CC1 226496519 344505137 /nfs/dbraw/zinc/50/51/37/344505137.db2.gz ZEVPARNPRMWWNS-IONNQARKSA-N -1 3 199.250 0.570 10 0 ACAEHM C[C@@H]1COCCN1[C@@H](C(=O)[O-])C1CC1 226496513 344505173 /nfs/dbraw/zinc/50/51/73/344505173.db2.gz ZEVPARNPRMWWNS-VXNVDRBHSA-N -1 3 199.250 0.570 10 0 ACAEHM CC1(CNC(=O)c2c[n-]nn2)CCC1 226822344 344514998 /nfs/dbraw/zinc/51/49/98/344514998.db2.gz LRVSRGOZYQJPDN-UHFFFAOYSA-N -1 3 194.238 0.725 10 0 ACAEHM CC1(CNC(=O)c2cnn[n-]2)CCC1 226822344 344515000 /nfs/dbraw/zinc/51/50/00/344515000.db2.gz LRVSRGOZYQJPDN-UHFFFAOYSA-N -1 3 194.238 0.725 10 0 ACAEHM CC1(CNC(=O)c2cn[n-]n2)CCC1 226822344 344515002 /nfs/dbraw/zinc/51/50/02/344515002.db2.gz LRVSRGOZYQJPDN-UHFFFAOYSA-N -1 3 194.238 0.725 10 0 ACAEHM CC[C@H]1C[C@H]1NC(=O)c1c[n-]nn1 227006027 344519237 /nfs/dbraw/zinc/51/92/37/344519237.db2.gz SUADZVWOMVDNIA-NTSWFWBYSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@H]1C[C@H]1NC(=O)c1cnn[n-]1 227006027 344519238 /nfs/dbraw/zinc/51/92/38/344519238.db2.gz SUADZVWOMVDNIA-NTSWFWBYSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@H]1C[C@H]1NC(=O)c1cn[n-]n1 227006027 344519240 /nfs/dbraw/zinc/51/92/40/344519240.db2.gz SUADZVWOMVDNIA-NTSWFWBYSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@H]1C[C@@H]1NC(=O)c1c[n-]nn1 227006013 344519316 /nfs/dbraw/zinc/51/93/16/344519316.db2.gz SUADZVWOMVDNIA-WDSKDSINSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@H]1C[C@@H]1NC(=O)c1cnn[n-]1 227006013 344519317 /nfs/dbraw/zinc/51/93/17/344519317.db2.gz SUADZVWOMVDNIA-WDSKDSINSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@H]1C[C@@H]1NC(=O)c1cn[n-]n1 227006013 344519319 /nfs/dbraw/zinc/51/93/19/344519319.db2.gz SUADZVWOMVDNIA-WDSKDSINSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@@H]1C[C@@H]1NC(=O)c1c[n-]nn1 227006004 344519338 /nfs/dbraw/zinc/51/93/38/344519338.db2.gz SUADZVWOMVDNIA-RITPCOANSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@@H]1C[C@@H]1NC(=O)c1cnn[n-]1 227006004 344519340 /nfs/dbraw/zinc/51/93/40/344519340.db2.gz SUADZVWOMVDNIA-RITPCOANSA-N -1 3 180.211 0.333 10 0 ACAEHM CC[C@@H]1C[C@@H]1NC(=O)c1cn[n-]n1 227006004 344519342 /nfs/dbraw/zinc/51/93/42/344519342.db2.gz SUADZVWOMVDNIA-RITPCOANSA-N -1 3 180.211 0.333 10 0 ACAEHM C/C(=C/C(=O)[O-])CN1CC[C@@H](O)C1 227043213 344520513 /nfs/dbraw/zinc/52/05/13/344520513.db2.gz MCVVAXUHBZMMBA-RBMBQVQZSA-N -1 3 185.223 0.084 10 0 ACAEHM CC[C@@H]1CN[C@@H](C(=O)[O-])[C@@H](C)O1 227696049 344544621 /nfs/dbraw/zinc/54/46/21/344544621.db2.gz JTEMUIUGNDVLLJ-FSDSQADBSA-N -1 3 173.212 0.227 10 0 ACAEHM CC[C@@H]1OC[C@H](C(=O)[O-])N[C@@H]1C 227694576 344544820 /nfs/dbraw/zinc/54/48/20/344544820.db2.gz METKPMQNJDVZQE-QYNIQEEDSA-N -1 3 173.212 0.227 10 0 ACAEHM CC[C@@H]1CN[C@H](C(=O)[O-])[C@@H](C)O1 227696040 344544878 /nfs/dbraw/zinc/54/48/78/344544878.db2.gz JTEMUIUGNDVLLJ-QYNIQEEDSA-N -1 3 173.212 0.227 10 0 ACAEHM CC[C@@H]1O[C@H](C)[C@H](C(=O)[O-])N[C@@H]1C 227695285 344545024 /nfs/dbraw/zinc/54/50/24/344545024.db2.gz WFQIUCQCZIRCES-OOJXKGFFSA-N -1 3 187.239 0.615 10 0 ACAEHM C[C@@H]1N[C@H](C(=O)[O-])[C@@H](C)O[C@@H]1C 227696443 344545194 /nfs/dbraw/zinc/54/51/94/344545194.db2.gz GUTQLKGVQCWLDR-WNJXEPBRSA-N -1 3 173.212 0.225 10 0 ACAEHM Cc1cncc(C(=O)c2cnn[n-]2)c1 227949591 344552361 /nfs/dbraw/zinc/55/23/61/344552361.db2.gz ZBLXGMRGJLOBDT-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM Cc1cncc(C(=O)c2c[n-]nn2)c1 227949591 344552364 /nfs/dbraw/zinc/55/23/64/344552364.db2.gz ZBLXGMRGJLOBDT-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM Cc1cncc(C(=O)c2cn[n-]n2)c1 227949591 344552367 /nfs/dbraw/zinc/55/23/67/344552367.db2.gz ZBLXGMRGJLOBDT-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM COCc1nn(C)c(=S)[n-]1 228056049 344556421 /nfs/dbraw/zinc/55/64/21/344556421.db2.gz ROAVWQOVQXJCGU-UHFFFAOYSA-N -1 3 159.214 0.250 10 0 ACAEHM CCn1c([C@@H](C)O)n[n-]c1=S 228198420 344558783 /nfs/dbraw/zinc/55/87/83/344558783.db2.gz YUKKLWKLAZJCLK-SCSAIBSYSA-N -1 3 173.241 0.640 10 0 ACAEHM C[C@@H](O)c1n[n-]c(=S)n1C1CC1 228206885 344559327 /nfs/dbraw/zinc/55/93/27/344559327.db2.gz VGBMJPDLUZORMQ-SCSAIBSYSA-N -1 3 185.252 0.955 10 0 ACAEHM CC1(n2c(CO)n[n-]c2=S)CCC1 228892880 344574112 /nfs/dbraw/zinc/57/41/12/344574112.db2.gz IJNPWQXTJPUQPA-UHFFFAOYSA-N -1 3 199.279 0.958 10 0 ACAEHM CC1(n2c(=O)[n-][nH]c2=S)CCC1 228926034 344575662 /nfs/dbraw/zinc/57/56/62/344575662.db2.gz UPAVQUSWLGVEKB-UHFFFAOYSA-N -1 3 185.252 0.759 10 0 ACAEHM CC1(N2CC(=O)[N-]C2=O)CC1 228947359 344576884 /nfs/dbraw/zinc/57/68/84/344576884.db2.gz OVQBRKUYGMCLFG-UHFFFAOYSA-N -1 3 154.169 0.091 10 0 ACAEHM CC1(N2CC(=O)[N-]C2=O)CCC1 228947434 344576893 /nfs/dbraw/zinc/57/68/93/344576893.db2.gz NXMFIJNJVTVHGB-UHFFFAOYSA-N -1 3 168.196 0.481 10 0 ACAEHM CC(C)=CCn1c(=O)[n-][nH]c1=S 229024846 344580072 /nfs/dbraw/zinc/58/00/72/344580072.db2.gz BPVNSBUHDPCVAJ-UHFFFAOYSA-N -1 3 185.252 0.826 10 0 ACAEHM CC[C@@H]1O[C@H](C)[C@@H](C(=O)[O-])N[C@@H]1C 229133313 344583050 /nfs/dbraw/zinc/58/30/50/344583050.db2.gz WFQIUCQCZIRCES-NGJRWZKOSA-N -1 3 187.239 0.615 10 0 ACAEHM C[C@@]1(c2cncs2)NC(=O)[N-]C1=O 229138768 344583578 /nfs/dbraw/zinc/58/35/78/344583578.db2.gz LZRNNGBPBYFOLK-ZETCQYMHSA-N -1 3 197.219 0.198 10 0 ACAEHM C[C@]1(c2cscn2)NC(=O)[N-]C1=O 229138732 344583640 /nfs/dbraw/zinc/58/36/40/344583640.db2.gz URNXZYDAZNRSTE-SSDOTTSWSA-N -1 3 197.219 0.198 10 0 ACAEHM C[C@@]1(c2cscn2)NC(=O)[N-]C1=O 229138744 344583835 /nfs/dbraw/zinc/58/38/35/344583835.db2.gz URNXZYDAZNRSTE-ZETCQYMHSA-N -1 3 197.219 0.198 10 0 ACAEHM C[C@]1(c2cncs2)NC(=O)[N-]C1=O 229138758 344583841 /nfs/dbraw/zinc/58/38/41/344583841.db2.gz LZRNNGBPBYFOLK-SSDOTTSWSA-N -1 3 197.219 0.198 10 0 ACAEHM CC(C)=CCN1CC(=O)[N-]C1=O 229284702 344588989 /nfs/dbraw/zinc/58/89/89/344588989.db2.gz IBZGNYRGVZQTBG-UHFFFAOYSA-N -1 3 168.196 0.504 10 0 ACAEHM CCc1nc(OC)cc(=O)[n-]1 229305727 344590190 /nfs/dbraw/zinc/59/01/90/344590190.db2.gz MYBIHYFCOFCVIE-UHFFFAOYSA-N -1 3 154.169 0.341 10 0 ACAEHM CC[C@]1(C)CN[C@H](C(=O)[O-])[C@@H](C)O1 229359397 344592482 /nfs/dbraw/zinc/59/24/82/344592482.db2.gz ZWYXIUQJDPAANJ-BKPPORCPSA-N -1 3 187.239 0.617 10 0 ACAEHM CC[C@@]1(C)CN[C@H](C(=O)[O-])CO1 229359239 344592501 /nfs/dbraw/zinc/59/25/01/344592501.db2.gz ABWLSVDIFVOXDK-XPUUQOCRSA-N -1 3 173.212 0.228 10 0 ACAEHM CC[C@@]1(C)CN[C@@H](C(=O)[O-])CO1 229359260 344592515 /nfs/dbraw/zinc/59/25/15/344592515.db2.gz ABWLSVDIFVOXDK-SVRRBLITSA-N -1 3 173.212 0.228 10 0 ACAEHM CC[C@]1(C)CN[C@H](C(=O)[O-])CO1 229359250 344592539 /nfs/dbraw/zinc/59/25/39/344592539.db2.gz ABWLSVDIFVOXDK-POYBYMJQSA-N -1 3 173.212 0.228 10 0 ACAEHM CC(C)[C@@]1(C)CN[C@@H](C(=O)[O-])CO1 229359319 344592585 /nfs/dbraw/zinc/59/25/85/344592585.db2.gz WGBMYYFAZXSSEH-VXNVDRBHSA-N -1 3 187.239 0.474 10 0 ACAEHM CC(C)[C@@]1(C)CN[C@H](C(=O)[O-])CO1 229359289 344592590 /nfs/dbraw/zinc/59/25/90/344592590.db2.gz WGBMYYFAZXSSEH-IONNQARKSA-N -1 3 187.239 0.474 10 0 ACAEHM CC[C@]1(C)CN[C@@H](C(=O)[O-])[C@@H](C)O1 229359420 344592594 /nfs/dbraw/zinc/59/25/94/344592594.db2.gz ZWYXIUQJDPAANJ-ZXFLCMHBSA-N -1 3 187.239 0.617 10 0 ACAEHM CC(C)[C@]1(C)CN[C@H](C(=O)[O-])CO1 229359304 344592612 /nfs/dbraw/zinc/59/26/12/344592612.db2.gz WGBMYYFAZXSSEH-CBAPKCEASA-N -1 3 187.239 0.474 10 0 ACAEHM CC(C)[C@]1(C)CN[C@@H](C(=O)[O-])CO1 229359333 344592622 /nfs/dbraw/zinc/59/26/22/344592622.db2.gz WGBMYYFAZXSSEH-APPZFPTMSA-N -1 3 187.239 0.474 10 0 ACAEHM CC[C@]1(C)CN[C@@H](C(=O)[O-])CO1 229359274 344592675 /nfs/dbraw/zinc/59/26/75/344592675.db2.gz ABWLSVDIFVOXDK-HTRCEHHLSA-N -1 3 173.212 0.228 10 0 ACAEHM C[C@H]1CC([C@@H](N)C(=O)[O-])=C[C@@H](C)O1 229428610 344594718 /nfs/dbraw/zinc/59/47/18/344594718.db2.gz RGNQRTUDJFUJSC-GKROBHDKSA-N -1 3 185.223 0.522 10 0 ACAEHM C[C@@H]1C=C([C@@H](N)C(=O)[O-])C[C@@H](C)O1 229428601 344594837 /nfs/dbraw/zinc/59/48/37/344594837.db2.gz RGNQRTUDJFUJSC-ATRFCDNQSA-N -1 3 185.223 0.522 10 0 ACAEHM CCC1(N2CC(=O)[N-]C2=O)CCC1 229570893 344606019 /nfs/dbraw/zinc/60/60/19/344606019.db2.gz JHKFZXCSJKXEDL-UHFFFAOYSA-N -1 3 182.223 0.871 10 0 ACAEHM C[N-]S(=O)(=O)c1cnc(C)s1 229627550 344608254 /nfs/dbraw/zinc/60/82/54/344608254.db2.gz AKNATDOSFJGEQI-UHFFFAOYSA-N -1 3 192.265 0.360 10 0 ACAEHM O=c1cc([C@H]2CCOC2)[nH]c(=S)[n-]1 229673500 344610846 /nfs/dbraw/zinc/61/08/46/344610846.db2.gz DZFYIOPQPCARTM-YFKPBYRVSA-N -1 3 198.247 0.563 10 0 ACAEHM O=c1cc([C@@H]2CCOC2)[nH]c(=S)[n-]1 229673495 344611002 /nfs/dbraw/zinc/61/10/02/344611002.db2.gz DZFYIOPQPCARTM-RXMQYKEDSA-N -1 3 198.247 0.563 10 0 ACAEHM COCC(=O)[N-]c1onc(C)c1C 229763240 344615104 /nfs/dbraw/zinc/61/51/04/344615104.db2.gz OOFYWEOKFYODSM-UHFFFAOYSA-N -1 3 184.195 0.876 10 0 ACAEHM Cn1nc(-c2cncnc2)[n-]c1=S 229808667 344616385 /nfs/dbraw/zinc/61/63/85/344616385.db2.gz BXVICWMCFBDGBI-UHFFFAOYSA-N -1 3 193.235 0.561 10 0 ACAEHM CC1(N2CC(=O)[N-]C2=O)CCOCC1 229923980 344620701 /nfs/dbraw/zinc/62/07/01/344620701.db2.gz GFMLQAZLHUFUGK-UHFFFAOYSA-N -1 3 198.222 0.107 10 0 ACAEHM CC(=O)[N-]C(=O)c1cnc(Cl)cn1 230072720 344625506 /nfs/dbraw/zinc/62/55/06/344625506.db2.gz JSVPLIOSDKWMKW-UHFFFAOYSA-N -1 3 199.597 0.406 10 0 ACAEHM C[C@@H]1CCN(/C=C/C(=O)[O-])C[C@@H]1O 230265416 344629895 /nfs/dbraw/zinc/62/98/95/344629895.db2.gz YNQLNBAOIKDXCR-UPULXCRASA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@H]1CCN(/C=C/C(=O)[O-])C[C@@H]1O 230265421 344629906 /nfs/dbraw/zinc/62/99/06/344629906.db2.gz YNQLNBAOIKDXCR-VKTMEOEOSA-N -1 3 185.223 0.287 10 0 ACAEHM CONC(=O)c1ccc([O-])cc1C 230321483 344630980 /nfs/dbraw/zinc/63/09/80/344630980.db2.gz RYDHURQSAMYUEC-UHFFFAOYSA-N -1 3 181.191 0.992 10 0 ACAEHM Cc1noc([N-][C@@H](C)c2nnc[nH]2)n1 230431439 344636299 /nfs/dbraw/zinc/63/62/99/344636299.db2.gz UOKVWQKRABBWFD-BYPYZUCNSA-N -1 3 194.198 0.669 10 0 ACAEHM Cc1noc([N-][C@H](C)c2nnc[nH]2)n1 230431442 344636318 /nfs/dbraw/zinc/63/63/18/344636318.db2.gz UOKVWQKRABBWFD-SCSAIBSYSA-N -1 3 194.198 0.669 10 0 ACAEHM CC(C)(C)[C@H]1CN(C(=O)[O-])CCN1 230514084 344637080 /nfs/dbraw/zinc/63/70/80/344637080.db2.gz BPGHSSRWHKKQFL-SSDOTTSWSA-N -1 3 186.255 0.984 10 0 ACAEHM CC(C)(C)[C@@H]1CN(C(=O)[O-])CCN1 230514047 344637093 /nfs/dbraw/zinc/63/70/93/344637093.db2.gz BPGHSSRWHKKQFL-ZETCQYMHSA-N -1 3 186.255 0.984 10 0 ACAEHM Cn1[n-]c(-c2ccncn2)nc1=S 230551420 344637204 /nfs/dbraw/zinc/63/72/04/344637204.db2.gz HMVIEQCFMOVFED-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM O=C([O-])c1ccsc1C1(O)CNC1 230805434 344643582 /nfs/dbraw/zinc/64/35/82/344643582.db2.gz FKAJJPBSZVOFFY-UHFFFAOYSA-N -1 3 199.231 0.237 10 0 ACAEHM COC(C)(C)c1nn(C)c(=S)[n-]1 230939399 344645710 /nfs/dbraw/zinc/64/57/10/344645710.db2.gz IACWXSDMVRMHCF-UHFFFAOYSA-N -1 3 187.268 0.985 10 0 ACAEHM O=C1CN([C@H]2CCSC2)C(=O)[N-]1 231440164 344653384 /nfs/dbraw/zinc/65/33/84/344653384.db2.gz RUQXAJAWQNZJJD-YFKPBYRVSA-N -1 3 186.236 0.044 10 0 ACAEHM O=C1CN([C@@H]2CCSC2)C(=O)[N-]1 231440137 344653691 /nfs/dbraw/zinc/65/36/91/344653691.db2.gz RUQXAJAWQNZJJD-RXMQYKEDSA-N -1 3 186.236 0.044 10 0 ACAEHM Cc1cnc(CN2CC(=O)[N-]C2=O)o1 231682713 344656914 /nfs/dbraw/zinc/65/69/14/344656914.db2.gz NDGLREKHHOUQEV-UHFFFAOYSA-N -1 3 195.178 0.035 10 0 ACAEHM O=C(NCc1cc[nH]c1)c1cnn[n-]1 231725667 344658244 /nfs/dbraw/zinc/65/82/44/344658244.db2.gz GUNWACGHLUOSTQ-UHFFFAOYSA-N -1 3 191.194 0.063 10 0 ACAEHM O=C(NCc1cc[nH]c1)c1cn[n-]n1 231725667 344658246 /nfs/dbraw/zinc/65/82/46/344658246.db2.gz GUNWACGHLUOSTQ-UHFFFAOYSA-N -1 3 191.194 0.063 10 0 ACAEHM Cc1noc([N-]Cc2ccno2)n1 231901289 344664077 /nfs/dbraw/zinc/66/40/77/344664077.db2.gz RRLOTYDCVORGEB-UHFFFAOYSA-N -1 3 180.167 0.978 10 0 ACAEHM Cc1cc([O-])ccc1C(=O)NC(N)=O 232377313 344675688 /nfs/dbraw/zinc/67/56/88/344675688.db2.gz XSASAAYBOFRPSU-UHFFFAOYSA-N -1 3 194.190 0.509 10 0 ACAEHM O=C1CN=C(c2ccc([O-])c(F)c2)N1 232351572 344675972 /nfs/dbraw/zinc/67/59/72/344675972.db2.gz JCMNTALCGZIIKR-UHFFFAOYSA-N -1 3 194.165 0.408 10 0 ACAEHM CNCc1ccoc1C(=O)[O-] 232422641 344676474 /nfs/dbraw/zinc/67/64/74/344676474.db2.gz UEAWILAWBYPFDV-UHFFFAOYSA-N -1 3 155.153 0.697 10 0 ACAEHM NC(=O)[C@@H](O)c1ccc([O-])c(F)c1 232447985 344676803 /nfs/dbraw/zinc/67/68/03/344676803.db2.gz KVNNKJSVRCCYBZ-ZETCQYMHSA-N -1 3 185.154 0.050 10 0 ACAEHM N=C1N[C@@H](c2ccc([O-])c(F)c2)CO1 232449259 344676845 /nfs/dbraw/zinc/67/68/45/344676845.db2.gz UNQUHMADDROKEZ-SSDOTTSWSA-N -1 3 196.181 0.917 10 0 ACAEHM N=C1N[C@H](c2ccc([O-])c(F)c2)CO1 232449261 344677096 /nfs/dbraw/zinc/67/70/96/344677096.db2.gz UNQUHMADDROKEZ-ZETCQYMHSA-N -1 3 196.181 0.917 10 0 ACAEHM NC(=O)[C@H](O)c1ccc([O-])c(F)c1 232447986 344677073 /nfs/dbraw/zinc/67/70/73/344677073.db2.gz KVNNKJSVRCCYBZ-SSDOTTSWSA-N -1 3 185.154 0.050 10 0 ACAEHM CC(C)(C1CC1)N1CC(=O)[N-]C1=O 232516593 344680348 /nfs/dbraw/zinc/68/03/48/344680348.db2.gz UZMITNHMHOHMHP-UHFFFAOYSA-N -1 3 182.223 0.727 10 0 ACAEHM CC(C)(C)Oc1cc(=O)[n-]cn1 232555356 344682373 /nfs/dbraw/zinc/68/23/73/344682373.db2.gz GZNDSILAJJZFRJ-UHFFFAOYSA-N -1 3 168.196 0.947 10 0 ACAEHM CC(C)(C)Oc1nc[n-]c(=O)c1N 232557971 344682656 /nfs/dbraw/zinc/68/26/56/344682656.db2.gz RLJRCSYHQFMIFG-UHFFFAOYSA-N -1 3 183.211 0.529 10 0 ACAEHM CC(C)(C)Oc1ncc[n-]c1=O 232558725 344682755 /nfs/dbraw/zinc/68/27/55/344682755.db2.gz OSPKFSRDLJTUAX-UHFFFAOYSA-N -1 3 168.196 0.947 10 0 ACAEHM CC(C)Oc1ncc[n-]c1=O 232673640 344687367 /nfs/dbraw/zinc/68/73/67/344687367.db2.gz AUDQHIJOURUQDZ-UHFFFAOYSA-N -1 3 154.169 0.557 10 0 ACAEHM CC1(C)C[C@@H]1Cn1c(=O)[n-][nH]c1=S 232769846 344689438 /nfs/dbraw/zinc/68/94/38/344689438.db2.gz FRQJMISVSDHSTQ-RXMQYKEDSA-N -1 3 199.279 0.906 10 0 ACAEHM CC(C)Oc1cc(=O)[n-]cn1 232757669 344689566 /nfs/dbraw/zinc/68/95/66/344689566.db2.gz XEJPXEXTPVOKIT-UHFFFAOYSA-N -1 3 154.169 0.557 10 0 ACAEHM CC(C)c1nc2c(c(=O)[n-]1)COCC2 232802218 344691314 /nfs/dbraw/zinc/69/13/14/344691314.db2.gz JSJQUYIDPVUALA-UHFFFAOYSA-N -1 3 194.234 0.966 10 0 ACAEHM CC1(C)C[C@H]1CN1CC(=O)[N-]C1=O 232799529 344691408 /nfs/dbraw/zinc/69/14/08/344691408.db2.gz OSNBDDTZIHFGKT-LURJTMIESA-N -1 3 182.223 0.584 10 0 ACAEHM CC1(C)CCCN[C@@H]1C(=O)[N-]C#N 232802646 344691923 /nfs/dbraw/zinc/69/19/23/344691923.db2.gz HGEBIKPFSDGNKZ-SSDOTTSWSA-N -1 3 181.239 0.362 10 0 ACAEHM CC1CC(N2CCO[C@@H](C(=O)[O-])C2)C1 232818210 344692748 /nfs/dbraw/zinc/69/27/48/344692748.db2.gz OAYYHZRCSNXHNA-AMDVSUOASA-N -1 3 199.250 0.570 10 0 ACAEHM CC1(CN2CC(=O)[N-]C2=O)CCC1 232820022 344692839 /nfs/dbraw/zinc/69/28/39/344692839.db2.gz RSBIMROBAQGMEO-UHFFFAOYSA-N -1 3 182.223 0.728 10 0 ACAEHM CC1(CN2CC(=O)[N-]C2=O)CC1 232819975 344692998 /nfs/dbraw/zinc/69/29/98/344692998.db2.gz YHJQYFUMJTVJTB-UHFFFAOYSA-N -1 3 168.196 0.338 10 0 ACAEHM CC1CC(N2CCO[C@H](C(=O)[O-])C2)C1 232818318 344693022 /nfs/dbraw/zinc/69/30/22/344693022.db2.gz OAYYHZRCSNXHNA-HACHORDNSA-N -1 3 199.250 0.570 10 0 ACAEHM CC1(C)C[C@H]1c1nc(N)cc(=O)[n-]1 232824069 344693193 /nfs/dbraw/zinc/69/31/93/344693193.db2.gz PVCLAMDTPLPONX-YFKPBYRVSA-N -1 3 179.223 0.866 10 0 ACAEHM CC1(CNc2nc[n-]c(=O)c2N)CC1 232829145 344693914 /nfs/dbraw/zinc/69/39/14/344693914.db2.gz QHHOIOVNHBQJAM-UHFFFAOYSA-N -1 3 194.238 0.564 10 0 ACAEHM CCC(C)(C)CN1CC(=O)[N-]C1=O 232856073 344694889 /nfs/dbraw/zinc/69/48/89/344694889.db2.gz ZOUSYNNAYNXNBI-UHFFFAOYSA-N -1 3 184.239 0.974 10 0 ACAEHM CC1(Cn2c(=O)[n-][nH]c2=S)CC1 232852203 344694903 /nfs/dbraw/zinc/69/49/03/344694903.db2.gz CRXAXKMSIZOXME-UHFFFAOYSA-N -1 3 185.252 0.660 10 0 ACAEHM CC1(C)C[C@@H]1c1nc([O-])cc(=O)[nH]1 232862584 344695165 /nfs/dbraw/zinc/69/51/65/344695165.db2.gz GPHXLWMMHBBANF-RXMQYKEDSA-N -1 3 180.207 0.989 10 0 ACAEHM CC1(C)C[C@@H]1c1nc(N)cc(=O)[n-]1 232862238 344695418 /nfs/dbraw/zinc/69/54/18/344695418.db2.gz PVCLAMDTPLPONX-RXMQYKEDSA-N -1 3 179.223 0.866 10 0 ACAEHM CC1(C)CCCN[C@H]1C(=O)[N-]C#N 232926451 344697173 /nfs/dbraw/zinc/69/71/73/344697173.db2.gz HGEBIKPFSDGNKZ-ZETCQYMHSA-N -1 3 181.239 0.362 10 0 ACAEHM CC1(C)C[C@H]1Cn1c(=O)[n-][nH]c1=S 232954351 344697474 /nfs/dbraw/zinc/69/74/74/344697474.db2.gz FRQJMISVSDHSTQ-YFKPBYRVSA-N -1 3 199.279 0.906 10 0 ACAEHM CCCOc1ncc[n-]c1=O 233248712 344699796 /nfs/dbraw/zinc/69/97/96/344699796.db2.gz AKPBARSGOXWUPE-UHFFFAOYSA-N -1 3 154.169 0.559 10 0 ACAEHM CC[C@@H]1C[C@H]1Nc1cc(=O)[n-]cn1 233912188 344706394 /nfs/dbraw/zinc/70/63/94/344706394.db2.gz OWOJFVSLLWIFFK-RNFRBKRXSA-N -1 3 179.223 0.980 10 0 ACAEHM CC[C@@H]1C[C@@H]1Nc1cc(=O)[n-]cn1 233916596 344706840 /nfs/dbraw/zinc/70/68/40/344706840.db2.gz OWOJFVSLLWIFFK-RQJHMYQMSA-N -1 3 179.223 0.980 10 0 ACAEHM CC[C@@H]1C[C@H]1n1c(=O)[n-][nH]c1=S 233924641 344707234 /nfs/dbraw/zinc/70/72/34/344707234.db2.gz OQTYOUAXTUPTDO-RFZPGFLSSA-N -1 3 185.252 0.831 10 0 ACAEHM CC[C@@H]1C[C@@H]1n1c(=O)[n-][nH]c1=S 233926277 344707243 /nfs/dbraw/zinc/70/72/43/344707243.db2.gz OQTYOUAXTUPTDO-UHNVWZDZSA-N -1 3 185.252 0.831 10 0 ACAEHM CC[C@@H]1C[C@H]1N1CC(=O)[N-]C1=O 233934435 344708331 /nfs/dbraw/zinc/70/83/31/344708331.db2.gz JGHPYEPURRVWIY-PHDIDXHHSA-N -1 3 168.196 0.337 10 0 ACAEHM CC[C@H]1C[C@H]1N1CC(=O)[N-]C1=O 234054108 344711254 /nfs/dbraw/zinc/71/12/54/344711254.db2.gz JGHPYEPURRVWIY-NTSWFWBYSA-N -1 3 168.196 0.337 10 0 ACAEHM CC[C@H]1C[C@H]1Nc1cc(=O)[n-]cn1 234127422 344712941 /nfs/dbraw/zinc/71/29/41/344712941.db2.gz OWOJFVSLLWIFFK-NKWVEPMBSA-N -1 3 179.223 0.980 10 0 ACAEHM CC[C@H]1C[C@@H]1Nc1cc(=O)[n-]cn1 234135706 344713282 /nfs/dbraw/zinc/71/32/82/344713282.db2.gz OWOJFVSLLWIFFK-BQBZGAKWSA-N -1 3 179.223 0.980 10 0 ACAEHM CC[C@H]1C[C@H]1n1c(=O)[n-][nH]c1=S 234152139 344713873 /nfs/dbraw/zinc/71/38/73/344713873.db2.gz OQTYOUAXTUPTDO-CRCLSJGQSA-N -1 3 185.252 0.831 10 0 ACAEHM CC[C@H]1C[C@@H]1n1c(=O)[n-][nH]c1=S 234165356 344714547 /nfs/dbraw/zinc/71/45/47/344714547.db2.gz OQTYOUAXTUPTDO-WHFBIAKZSA-N -1 3 185.252 0.831 10 0 ACAEHM CCc1nc2c(c(=O)[n-]1)COCC2 234226758 344715620 /nfs/dbraw/zinc/71/56/20/344715620.db2.gz VCBLJTJIRFIVKR-UHFFFAOYSA-N -1 3 180.207 0.405 10 0 ACAEHM CCn1cc(-c2cnc[n-]c2=O)cn1 234265377 344716484 /nfs/dbraw/zinc/71/64/84/344716484.db2.gz YDSQGPVXIDMNTH-UHFFFAOYSA-N -1 3 190.206 0.653 10 0 ACAEHM CCn1cc(-c2n[n-]c(=O)s2)cn1 234266215 344716555 /nfs/dbraw/zinc/71/65/55/344716555.db2.gz AAJYGTBTDPJIEZ-UHFFFAOYSA-N -1 3 196.235 0.715 10 0 ACAEHM CN1CCc2[n-]c(=S)oc2C1 234334597 344718111 /nfs/dbraw/zinc/71/81/11/344718111.db2.gz ORICSKAGWDTMDB-UHFFFAOYSA-N -1 3 170.237 0.951 10 0 ACAEHM CN1CCCC[C@H]1CN/C=C/C(=O)[O-] 234376271 344719255 /nfs/dbraw/zinc/71/92/55/344719255.db2.gz QKDRNONDJCUKOD-CYNONHLPSA-N -1 3 198.266 0.659 10 0 ACAEHM COC1CC(N2CC(C(=O)[O-])C2)C1 234606350 344723991 /nfs/dbraw/zinc/72/39/91/344723991.db2.gz PHLCRAPLJSPENK-UHFFFAOYSA-N -1 3 185.223 0.180 10 0 ACAEHM COC1CC(Nc2cc(=O)[n-]cn2)C1 234744754 344726156 /nfs/dbraw/zinc/72/61/56/344726156.db2.gz HINNKAKJHBYXHU-UHFFFAOYSA-N -1 3 195.222 0.359 10 0 ACAEHM COc1nnc(NC(=O)C(F)F)[n-]1 234918389 344730970 /nfs/dbraw/zinc/73/09/70/344730970.db2.gz KBMZLUVOJVZQLH-UHFFFAOYSA-N -1 3 192.125 0.017 10 0 ACAEHM COc1nc(NC(=O)C(F)F)n[n-]1 234918389 344730972 /nfs/dbraw/zinc/73/09/72/344730972.db2.gz KBMZLUVOJVZQLH-UHFFFAOYSA-N -1 3 192.125 0.017 10 0 ACAEHM COc1n[n-]c(NC(=O)C(F)F)n1 234918389 344730975 /nfs/dbraw/zinc/73/09/75/344730975.db2.gz KBMZLUVOJVZQLH-UHFFFAOYSA-N -1 3 192.125 0.017 10 0 ACAEHM C[C@@H](O)C1CCN(/C=C/C(=O)[O-])CC1 235249285 344737563 /nfs/dbraw/zinc/73/75/63/344737563.db2.gz XBGKIJJAKBXKEO-RXLGXGPVSA-N -1 3 199.250 0.678 10 0 ACAEHM C[C@@H]1CN(C)CCN1/C=C/C(=O)[O-] 235289489 344740743 /nfs/dbraw/zinc/74/07/43/344740743.db2.gz SSMDTCBUZSYGMY-MPJRPATESA-N -1 3 184.239 0.221 10 0 ACAEHM C[C@@H]1CCCN[C@H]1c1n[nH]c(=O)[n-]1 235319744 344743152 /nfs/dbraw/zinc/74/31/52/344743152.db2.gz YCLIKTMGMNUOGN-PHDIDXHHSA-N -1 3 182.227 0.159 10 0 ACAEHM C[C@@H]1CCCN[C@@H]1c1n[nH]c(=O)[n-]1 235328507 344743842 /nfs/dbraw/zinc/74/38/42/344743842.db2.gz YCLIKTMGMNUOGN-RITPCOANSA-N -1 3 182.227 0.159 10 0 ACAEHM Cc1noc([N-][C@@H]2CCO[C@H]2C)n1 235348641 344745210 /nfs/dbraw/zinc/74/52/10/344745210.db2.gz BCHYOENEBISJBK-CAHLUQPWSA-N -1 3 183.211 0.967 10 0 ACAEHM C[C@@]1([N-]c2nnc(CN)o2)CCOC1 235404688 344748511 /nfs/dbraw/zinc/74/85/11/344748511.db2.gz CBVWSXFHERMOMB-MRVPVSSYSA-N -1 3 198.226 0.119 10 0 ACAEHM C[C@@]1(O)CCN(/C=C/C(=O)[O-])C1 235419510 344748794 /nfs/dbraw/zinc/74/87/94/344748794.db2.gz BCXAASZNULLSBW-BYDTYLDUSA-N -1 3 171.196 0.041 10 0 ACAEHM CC(=O)[C@H](C)[N-]C(=O)C(F)F 235524162 344752640 /nfs/dbraw/zinc/75/26/40/344752640.db2.gz SCTAQSRUIUOXIH-VKHMYHEASA-N -1 3 165.139 0.345 10 0 ACAEHM C[C@H](O)C1CCN(/C=C/C(=O)[O-])CC1 235528742 344752664 /nfs/dbraw/zinc/75/26/64/344752664.db2.gz XBGKIJJAKBXKEO-IPWDFOCMSA-N -1 3 199.250 0.678 10 0 ACAEHM C[C@H]1CCCN[C@@H]1c1n[nH]c(=O)[n-]1 235552050 344754360 /nfs/dbraw/zinc/75/43/60/344754360.db2.gz YCLIKTMGMNUOGN-WDSKDSINSA-N -1 3 182.227 0.159 10 0 ACAEHM Cc1noc([N-]C(C)(C)[C@H](C)O)n1 235565799 344755462 /nfs/dbraw/zinc/75/54/62/344755462.db2.gz LXTOJICARYHLTJ-YFKPBYRVSA-N -1 3 185.227 0.949 10 0 ACAEHM C[C@H]1CCCN[C@H]1c1n[nH]c(=O)[n-]1 235597597 344758489 /nfs/dbraw/zinc/75/84/89/344758489.db2.gz YCLIKTMGMNUOGN-NTSWFWBYSA-N -1 3 182.227 0.159 10 0 ACAEHM Cc1noc([N-][C@H]2CCO[C@@H]2C)n1 235600643 344758803 /nfs/dbraw/zinc/75/88/03/344758803.db2.gz BCHYOENEBISJBK-VDTYLAMSSA-N -1 3 183.211 0.967 10 0 ACAEHM Cc1noc([N-][C@@H]2CCO[C@@H]2C)n1 235612850 344759731 /nfs/dbraw/zinc/75/97/31/344759731.db2.gz BCHYOENEBISJBK-IYSWYEEDSA-N -1 3 183.211 0.967 10 0 ACAEHM C[C@H]1CN(C)CCN1/C=C/C(=O)[O-] 235653122 344761882 /nfs/dbraw/zinc/76/18/82/344761882.db2.gz SSMDTCBUZSYGMY-RTMURIBGSA-N -1 3 184.239 0.221 10 0 ACAEHM C[C@]1(O)CCN(/C=C/C(=O)[O-])C1 235715224 344764321 /nfs/dbraw/zinc/76/43/21/344764321.db2.gz BCXAASZNULLSBW-KHVHVRLGSA-N -1 3 171.196 0.041 10 0 ACAEHM Cc1nccnc1[C@](C)(N)CC(=O)[O-] 235828561 344768089 /nfs/dbraw/zinc/76/80/89/344768089.db2.gz PLJFRIGNHDSCSE-SECBINFHSA-N -1 3 195.222 0.434 10 0 ACAEHM Cc1cc(=S)[nH]c(-c2cnn[n-]2)n1 235831742 344768524 /nfs/dbraw/zinc/76/85/24/344768524.db2.gz XXVAKEMLSHJSFB-UHFFFAOYSA-N -1 3 193.235 0.859 10 0 ACAEHM Cc1cc(=S)[nH]c(-c2c[n-]nn2)n1 235831742 344768525 /nfs/dbraw/zinc/76/85/25/344768525.db2.gz XXVAKEMLSHJSFB-UHFFFAOYSA-N -1 3 193.235 0.859 10 0 ACAEHM Cc1cc(=S)[nH]c(-c2cn[n-]n2)n1 235831742 344768526 /nfs/dbraw/zinc/76/85/26/344768526.db2.gz XXVAKEMLSHJSFB-UHFFFAOYSA-N -1 3 193.235 0.859 10 0 ACAEHM Cc1noc([N-]C2(CO)CCC2)n1 235963602 344770752 /nfs/dbraw/zinc/77/07/52/344770752.db2.gz ZJYBUBCZRADQQY-UHFFFAOYSA-N -1 3 183.211 0.705 10 0 ACAEHM Cc1nc(-c2cnn(C)c2)cc(=O)[n-]1 235960996 344770797 /nfs/dbraw/zinc/77/07/97/344770797.db2.gz SOCLXPPAMPROIL-UHFFFAOYSA-N -1 3 190.206 0.479 10 0 ACAEHM Cc1noc([N-]C2(CO)CC2)n1 235963592 344770863 /nfs/dbraw/zinc/77/08/63/344770863.db2.gz DMLYUAMDXCREDG-UHFFFAOYSA-N -1 3 169.184 0.315 10 0 ACAEHM Cc1noc([N-]Cc2c[nH]cn2)n1 235965374 344771079 /nfs/dbraw/zinc/77/10/79/344771079.db2.gz LAJIYDRLBKZAKZ-UHFFFAOYSA-N -1 3 179.183 0.713 10 0 ACAEHM Cc1noc([N-][C@]2(C)CCOC2)n1 235968152 344771088 /nfs/dbraw/zinc/77/10/88/344771088.db2.gz ZFBXDXLMWGJJEF-MRVPVSSYSA-N -1 3 183.211 0.969 10 0 ACAEHM Cc1noc([N-]Cc2ccon2)n1 235965615 344771147 /nfs/dbraw/zinc/77/11/47/344771147.db2.gz RTPAFQSVDFALRH-UHFFFAOYSA-N -1 3 180.167 0.978 10 0 ACAEHM Cc1noc([N-]Cc2nnc[nH]2)n1 235965694 344771166 /nfs/dbraw/zinc/77/11/66/344771166.db2.gz UAEHETCROYOEEI-UHFFFAOYSA-N -1 3 180.171 0.108 10 0 ACAEHM Cc1noc([N-][C@@]2(C)CCOC2)n1 235967915 344771189 /nfs/dbraw/zinc/77/11/89/344771189.db2.gz ZFBXDXLMWGJJEF-QMMMGPOBSA-N -1 3 183.211 0.969 10 0 ACAEHM N#C[N-]C(=O)c1cccnc1Cl 236055755 344772098 /nfs/dbraw/zinc/77/20/98/344772098.db2.gz JMIDXHXOYIBZRR-UHFFFAOYSA-N -1 3 181.582 0.946 10 0 ACAEHM Cn1cc(-c2cc(=O)[n-]cn2)cn1 236099711 344773603 /nfs/dbraw/zinc/77/36/03/344773603.db2.gz BWCRMMVATFIGRK-UHFFFAOYSA-N -1 3 176.179 0.170 10 0 ACAEHM Cn1cc(-c2n[n-]c(=O)s2)cn1 236102061 344773982 /nfs/dbraw/zinc/77/39/82/344773982.db2.gz HHYMDSFKLSCVAH-UHFFFAOYSA-N -1 3 182.208 0.232 10 0 ACAEHM Cn1cnc(-c2nn(C)c(=S)[n-]2)c1 236106026 344774370 /nfs/dbraw/zinc/77/43/70/344774370.db2.gz ZAYIWLQRWWEZBP-UHFFFAOYSA-N -1 3 195.251 0.504 10 0 ACAEHM N#C[N-]C(=O)c1cccnc1F 236174092 344776430 /nfs/dbraw/zinc/77/64/30/344776430.db2.gz SLVPUTWBKOHHMV-UHFFFAOYSA-N -1 3 165.127 0.432 10 0 ACAEHM C[C@@H]1C[C@H]1c1cc(=O)[nH][n-]1 238458263 344807573 /nfs/dbraw/zinc/80/75/73/344807573.db2.gz QHJSJSDHOXSYBC-RFZPGFLSSA-N -1 3 138.170 0.518 10 0 ACAEHM O=c1cc(-c2cncc(F)c2)nc[n-]1 236270264 344779209 /nfs/dbraw/zinc/77/92/09/344779209.db2.gz RMTNKJFLHYBMQB-UHFFFAOYSA-N -1 3 191.165 0.971 10 0 ACAEHM O=c1ncc(F)c(C2CC2)[n-]1 236278346 344779712 /nfs/dbraw/zinc/77/97/12/344779712.db2.gz PHBPSIGQXKCDQL-UHFFFAOYSA-N -1 3 154.144 0.786 10 0 ACAEHM O=c1nc(-c2ccc[nH]2)c(F)c[n-]1 236278771 344779728 /nfs/dbraw/zinc/77/97/28/344779728.db2.gz MDZGPOZDNHFUKJ-UHFFFAOYSA-N -1 3 179.154 0.904 10 0 ACAEHM Nc1c(OC2CCCC2)nc[n-]c1=O 236361764 344782692 /nfs/dbraw/zinc/78/26/92/344782692.db2.gz KWXQLYOGMQFQAQ-UHFFFAOYSA-N -1 3 195.222 0.674 10 0 ACAEHM Nc1nnc([N-]CC(F)(F)F)o1 236362864 344782805 /nfs/dbraw/zinc/78/28/05/344782805.db2.gz TVBOFXOPKOFTEO-UHFFFAOYSA-N -1 3 182.105 0.626 10 0 ACAEHM Nc1nc2cc(F)cc(C(=O)[O-])c2[nH]1 236366901 344783253 /nfs/dbraw/zinc/78/32/53/344783253.db2.gz XDKRJDPPKBYUPS-UHFFFAOYSA-N -1 3 195.153 0.982 10 0 ACAEHM O=C1CN(CC2(C3CC3)CC2)C(=O)[N-]1 236405041 344784276 /nfs/dbraw/zinc/78/42/76/344784276.db2.gz HGTSRFYJXYDQDJ-UHFFFAOYSA-N -1 3 194.234 0.728 10 0 ACAEHM O=c1cc(-c2ccc[nH]2)nc[n-]1 236412226 344784767 /nfs/dbraw/zinc/78/47/67/344784767.db2.gz ZRUVUMDHFWJZRN-UHFFFAOYSA-N -1 3 161.164 0.765 10 0 ACAEHM O=c1cc(Oc2cccnc2)nc[n-]1 236412180 344784794 /nfs/dbraw/zinc/78/47/94/344784794.db2.gz ATYSQHHRRHMTOT-UHFFFAOYSA-N -1 3 189.174 0.957 10 0 ACAEHM O=c1cc(OC[C@H]2CCOC2)nc[n-]1 236412121 344784862 /nfs/dbraw/zinc/78/48/62/344784862.db2.gz PPALVBJFZJCVOM-ZETCQYMHSA-N -1 3 196.206 0.185 10 0 ACAEHM O=c1cc(OC[C@@H]2CCOC2)nc[n-]1 236412084 344784915 /nfs/dbraw/zinc/78/49/15/344784915.db2.gz PPALVBJFZJCVOM-SSDOTTSWSA-N -1 3 196.206 0.185 10 0 ACAEHM O=c1cc(-c2cncnc2)nc[n-]1 236412321 344785263 /nfs/dbraw/zinc/78/52/63/344785263.db2.gz XKWLEWGYDSKXMQ-UHFFFAOYSA-N -1 3 174.163 0.227 10 0 ACAEHM O=c1[n-]cncc1-c1ccc[nH]1 236417401 344785650 /nfs/dbraw/zinc/78/56/50/344785650.db2.gz YLYIVCOXXDQOEY-UHFFFAOYSA-N -1 3 161.164 0.765 10 0 ACAEHM O=c1[n-]cncc1C1CC1 236417349 344785675 /nfs/dbraw/zinc/78/56/75/344785675.db2.gz OUGPJEWNHAQZSZ-UHFFFAOYSA-N -1 3 136.154 0.647 10 0 ACAEHM O=c1[n-]ccnc1OC1CCC1 236416786 344785753 /nfs/dbraw/zinc/78/57/53/344785753.db2.gz YQHUBCWTBYCHNS-UHFFFAOYSA-N -1 3 166.180 0.701 10 0 ACAEHM O=c1[n-]c(C2CC2)nc2c1COCC2 236417523 344785759 /nfs/dbraw/zinc/78/57/59/344785759.db2.gz VYNIOCBGTCPWGQ-UHFFFAOYSA-N -1 3 192.218 0.720 10 0 ACAEHM O=c1cc(-c2n[n-]c(=S)o2)cc[nH]1 236609687 344790252 /nfs/dbraw/zinc/79/02/52/344790252.db2.gz BMLQTPPZNSQURL-UHFFFAOYSA-N -1 3 195.203 0.714 10 0 ACAEHM [O-]c1ccncc1-c1nc(=S)[nH][nH]1 236607968 344790529 /nfs/dbraw/zinc/79/05/29/344790529.db2.gz DBGPAAZDBJOUFT-UHFFFAOYSA-N -1 3 194.219 0.449 10 0 ACAEHM N#CNC(=O)c1cc([O-])cc(O)c1 236599191 344790633 /nfs/dbraw/zinc/79/06/33/344790633.db2.gz DTPQBRKMIVQLQJ-UHFFFAOYSA-N -1 3 178.147 0.309 10 0 ACAEHM S=c1ccnc(-c2cnn[n-]2)[nH]1 236709896 344791126 /nfs/dbraw/zinc/79/11/26/344791126.db2.gz CHUJOFYOGJYHNG-UHFFFAOYSA-N -1 3 179.208 0.550 10 0 ACAEHM S=c1ccnc(-c2c[n-]nn2)[nH]1 236709896 344791129 /nfs/dbraw/zinc/79/11/29/344791129.db2.gz CHUJOFYOGJYHNG-UHFFFAOYSA-N -1 3 179.208 0.550 10 0 ACAEHM S=c1ccnc(-c2cn[n-]n2)[nH]1 236709896 344791130 /nfs/dbraw/zinc/79/11/30/344791130.db2.gz CHUJOFYOGJYHNG-UHFFFAOYSA-N -1 3 179.208 0.550 10 0 ACAEHM CC(C)C(C)(C)N1CC(=O)[N-]C1=O 238206664 344795700 /nfs/dbraw/zinc/79/57/00/344795700.db2.gz ZDKCNNUVYZWDIY-UHFFFAOYSA-N -1 3 184.239 0.973 10 0 ACAEHM CCOC(=O)c1[n-]n(C)c(=O)c1C=O 238285520 344799144 /nfs/dbraw/zinc/79/91/44/344799144.db2.gz WUOJNYLIWHYROF-UHFFFAOYSA-N -1 3 198.178 0.115 10 0 in-vitro ACAEHM CNCC(=O)c1ccc([O-])c(OC)c1 238322159 344800567 /nfs/dbraw/zinc/80/05/67/344800567.db2.gz ZKFMWOPWWSJHNB-UHFFFAOYSA-N -1 3 195.218 0.803 10 0 ACAEHM COCc1ccc([O-])c(C(N)=O)c1 238326710 344800863 /nfs/dbraw/zinc/80/08/63/344800863.db2.gz CUOWGQYDSWAWRI-UHFFFAOYSA-N -1 3 181.191 0.638 10 0 ACAEHM COc1cc(F)ncc1[O-] 238360539 344803180 /nfs/dbraw/zinc/80/31/80/344803180.db2.gz MUBFWBXHDFPSJK-UHFFFAOYSA-N -1 3 143.117 0.935 10 0 ACAEHM COc1cc(F)[n-]c(=O)c1 238399817 344805440 /nfs/dbraw/zinc/80/54/40/344805440.db2.gz CDRMYNZGYWIIGI-UHFFFAOYSA-N -1 3 143.117 0.935 10 0 ACAEHM C[C@@H]1C[C@@H]1c1cc(=O)[nH][n-]1 238434451 344806483 /nfs/dbraw/zinc/80/64/83/344806483.db2.gz QHJSJSDHOXSYBC-UHNVWZDZSA-N -1 3 138.170 0.518 10 0 ACAEHM C[C@H]1C[C@H]1c1cc(=O)[nH][n-]1 238447776 344807113 /nfs/dbraw/zinc/80/71/13/344807113.db2.gz QHJSJSDHOXSYBC-CRCLSJGQSA-N -1 3 138.170 0.518 10 0 ACAEHM Cc1ncc(Cl)[n-]c1=O 238474739 344808394 /nfs/dbraw/zinc/80/83/94/344808394.db2.gz YYXKQXIUHMPUAJ-UHFFFAOYSA-N -1 3 144.561 0.732 10 0 ACAEHM Cc1[n-]ncc1S(C)(=O)=O 238476391 344808400 /nfs/dbraw/zinc/80/84/00/344808400.db2.gz DXWNTDPQIPHBGH-UHFFFAOYSA-N -1 3 160.198 0.122 10 0 ACAEHM Cc1n[n-]cc1S(C)(=O)=O 238476391 344808402 /nfs/dbraw/zinc/80/84/02/344808402.db2.gz DXWNTDPQIPHBGH-UHFFFAOYSA-N -1 3 160.198 0.122 10 0 ACAEHM C[C@H]1C[C@@H]1c1cc(=O)[nH][n-]1 238506384 344810209 /nfs/dbraw/zinc/81/02/09/344810209.db2.gz QHJSJSDHOXSYBC-WHFBIAKZSA-N -1 3 138.170 0.518 10 0 ACAEHM N[C@@H](C(=O)[O-])C1SCCCS1 238560999 344812867 /nfs/dbraw/zinc/81/28/67/344812867.db2.gz LGAYILJAWMKTHE-BYPYZUCNSA-N -1 3 193.293 0.595 10 0 ACAEHM O=c1cc(C2CCC2)[n-][nH]1 238577411 344813885 /nfs/dbraw/zinc/81/38/85/344813885.db2.gz YYBXJODXNWGVJO-UHFFFAOYSA-N -1 3 138.170 0.662 10 0 ACAEHM N[C@H](C(=O)[O-])C1SCCCS1 238590254 344814521 /nfs/dbraw/zinc/81/45/21/344814521.db2.gz LGAYILJAWMKTHE-SCSAIBSYSA-N -1 3 193.293 0.595 10 0 ACAEHM Nc1cncc([O-])c1F 238606337 344815341 /nfs/dbraw/zinc/81/53/41/344815341.db2.gz VGSYMHSJBSDLKU-UHFFFAOYSA-N -1 3 128.106 0.509 10 0 ACAEHM Nc1cc(F)c2occ([O-])c2c1 238601894 344815383 /nfs/dbraw/zinc/81/53/83/344815383.db2.gz LOUUDKMCERLDQH-UHFFFAOYSA-N -1 3 167.139 0.983 10 0 ACAEHM Nc1ccc(=O)[n-]c1F 238608419 344815419 /nfs/dbraw/zinc/81/54/19/344815419.db2.gz ORSQCJQWVCOZRD-UHFFFAOYSA-N -1 3 128.106 0.509 10 0 ACAEHM NC(=O)c1ccc(Cl)c([O-])c1N 238621105 344816023 /nfs/dbraw/zinc/81/60/23/344816023.db2.gz ZSPUJGXMXKODCU-UHFFFAOYSA-N -1 3 186.598 0.727 10 0 ACAEHM [O-]c1coc2c3c(ccc12)OCO3 238624295 344816165 /nfs/dbraw/zinc/81/61/65/344816165.db2.gz SBPOLACXHMSTSL-UHFFFAOYSA-N -1 3 178.143 0.990 10 0 ACAEHM O=c1cc(-c2ccco2)[nH]c(=O)[n-]1 238642380 344816776 /nfs/dbraw/zinc/81/67/76/344816776.db2.gz BNPYKEXAKJRRKS-UHFFFAOYSA-N -1 3 178.147 0.323 10 0 ACAEHM O=Cc1cc([O-])cnc1F 238665177 344817824 /nfs/dbraw/zinc/81/78/24/344817824.db2.gz WRVYPUOKVVJTDG-UHFFFAOYSA-N -1 3 141.101 0.739 10 0 ACAEHM Nc1nc(OC(F)F)cc(=O)[n-]1 238667994 344817860 /nfs/dbraw/zinc/81/78/60/344817860.db2.gz VXDMQJFGINQXJI-UHFFFAOYSA-N -1 3 177.110 0.366 10 0 ACAEHM O=C1CCc2ncc([O-])cc21 238691954 344819248 /nfs/dbraw/zinc/81/92/48/344819248.db2.gz OSOILDJSFKHWAT-UHFFFAOYSA-N -1 3 149.149 0.916 10 0 ACAEHM Nc1cc([O-])cnc1F 238701865 344820170 /nfs/dbraw/zinc/82/01/70/344820170.db2.gz RDBSKFAHBUEVLH-UHFFFAOYSA-N -1 3 128.106 0.509 10 0 ACAEHM O=c1[n-]ccnc1OC(F)F 238711655 344821146 /nfs/dbraw/zinc/82/11/46/344821146.db2.gz ZQHHJBIFIOEMRV-UHFFFAOYSA-N -1 3 162.095 0.784 10 0 ACAEHM [O-]c1cnc(F)cc1CO 238722155 344821498 /nfs/dbraw/zinc/82/14/98/344821498.db2.gz MRRWBMVKMSMDDC-UHFFFAOYSA-N -1 3 143.117 0.419 10 0 ACAEHM O=c1cc(CO)cc(Cl)[n-]1 238724368 344821920 /nfs/dbraw/zinc/82/19/20/344821920.db2.gz JFGIUJCVLJJZIC-UHFFFAOYSA-N -1 3 159.572 0.933 10 0 ACAEHM [O-]c1cnc(F)c(CO)c1 238724229 344822040 /nfs/dbraw/zinc/82/20/40/344822040.db2.gz DDANJYFEKZEARS-UHFFFAOYSA-N -1 3 143.117 0.419 10 0 ACAEHM O=c1[n-]c(CO)ccc1F 238726274 344822072 /nfs/dbraw/zinc/82/20/72/344822072.db2.gz UPHAXKSSKRJNAX-UHFFFAOYSA-N -1 3 143.117 0.419 10 0 ACAEHM O=c1cc(CO)cc(F)[n-]1 238724386 344822131 /nfs/dbraw/zinc/82/21/31/344822131.db2.gz YGBXUNSNWODYKF-UHFFFAOYSA-N -1 3 143.117 0.419 10 0 ACAEHM [O-]c1c(CO)ccnc1F 238728176 344822315 /nfs/dbraw/zinc/82/23/15/344822315.db2.gz MXEZCPLWZIEYJD-UHFFFAOYSA-N -1 3 143.117 0.419 10 0 ACAEHM N=C1Cc2ccc([O-])cc2OC1=O 238730133 344822615 /nfs/dbraw/zinc/82/26/15/344822615.db2.gz TVERDWBPLRJEPF-UHFFFAOYSA-N -1 3 177.159 0.873 10 0 ACAEHM CN1C[C@@H](C(=O)[O-])[C@@H](C(F)(F)F)C1 238850459 344823327 /nfs/dbraw/zinc/82/33/27/344823327.db2.gz BSUNKTIHEYAQOW-UHNVWZDZSA-N -1 3 197.156 0.811 10 0 ACAEHM Cc1cccc([N-]S(N)(=O)=O)n1 244022283 344825901 /nfs/dbraw/zinc/82/59/01/344825901.db2.gz SPRWXRWIZPBBCW-UHFFFAOYSA-N -1 3 187.224 0.005 10 0 ACAEHM Cc1ccnc([N-]S(N)(=O)=O)c1 243244388 344826047 /nfs/dbraw/zinc/82/60/47/344826047.db2.gz KOLZTLGRJXCQIR-UHFFFAOYSA-N -1 3 187.224 0.005 10 0 ACAEHM CCN1CCN(/C=C\C(=O)[O-])C[C@H]1C 250370528 344832699 /nfs/dbraw/zinc/83/26/99/344832699.db2.gz VNPHHLUPRPWZFV-XRVBUDJMSA-N -1 3 198.266 0.611 10 0 ACAEHM CCN1CCN(/C=C/C(=O)[O-])C[C@H]1C 250370526 344832842 /nfs/dbraw/zinc/83/28/42/344832842.db2.gz VNPHHLUPRPWZFV-XNPJLODASA-N -1 3 198.266 0.611 10 0 ACAEHM C[C@@H](C1CC1)N1CCOC[C@H]1C(=O)[O-] 251491762 344855211 /nfs/dbraw/zinc/85/52/11/344855211.db2.gz GRBIYFMMYSBJRA-CBAPKCEASA-N -1 3 199.250 0.570 10 0 ACAEHM CC[C@@H]1OC[C@H](C(=O)[O-])N[C@H]1C 251632176 344862219 /nfs/dbraw/zinc/86/22/19/344862219.db2.gz METKPMQNJDVZQE-XVMARJQXSA-N -1 3 173.212 0.227 10 0 ACAEHM C[C@H]1C[C@]2(C[C@@H](C)O1)NC(=O)[N-]C2=O 251721224 344868671 /nfs/dbraw/zinc/86/86/71/344868671.db2.gz CAACSAUDHBIFGJ-KPCSLPGQSA-N -1 3 198.222 0.152 10 0 ACAEHM CC[C@@H]1O[C@H](C)[C@@H](C(=O)[O-])N[C@H]1C 251773860 344872001 /nfs/dbraw/zinc/87/20/01/344872001.db2.gz WFQIUCQCZIRCES-YWIQKCBGSA-N -1 3 187.239 0.615 10 0 ACAEHM CC[C@@H]1O[C@H](C)[C@H](C(=O)[O-])N[C@H]1C 251773857 344872215 /nfs/dbraw/zinc/87/22/15/344872215.db2.gz WFQIUCQCZIRCES-FKSUSPILSA-N -1 3 187.239 0.615 10 0 ACAEHM C[C@@H]1CCN1[C@H]1COC[C@@H]1C(=O)[O-] 251817763 344875304 /nfs/dbraw/zinc/87/53/04/344875304.db2.gz ZLXCLCZYIHZELE-CSMHCCOUSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1CCN1[C@@H]1COC[C@H]1C(=O)[O-] 251817760 344875429 /nfs/dbraw/zinc/87/54/29/344875429.db2.gz ZLXCLCZYIHZELE-BWZBUEFSSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1CCN1[C@H]1COC[C@H]1C(=O)[O-] 251817764 344875439 /nfs/dbraw/zinc/87/54/39/344875439.db2.gz ZLXCLCZYIHZELE-PRJMDXOYSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1COCCN1[C@H](C)CC(=O)[O-] 251889703 344878927 /nfs/dbraw/zinc/87/89/27/344878927.db2.gz VLIUTESNTYQYIB-HTQZYQBOSA-N -1 3 187.239 0.570 10 0 ACAEHM C[C@@H](CN1CCO[C@H](C)C1)C(=O)[O-] 251902029 344879156 /nfs/dbraw/zinc/87/91/56/344879156.db2.gz WLWFNYIZSGVIBX-JGVFFNPUSA-N -1 3 187.239 0.428 10 0 ACAEHM C[C@@H]1CC[C@@H](C)N1[C@H](C)C(=O)[N-]C#N 252649427 344906206 /nfs/dbraw/zinc/90/62/06/344906206.db2.gz WYQJDUXAWAUKOX-IWSPIJDZSA-N -1 3 195.266 0.845 10 0 ACAEHM C[C@@H]1N[C@H](C(=O)[O-])[C@H](C)O[C@H]1C 252661049 344906644 /nfs/dbraw/zinc/90/66/44/344906644.db2.gz GUTQLKGVQCWLDR-AXMZGBSTSA-N -1 3 173.212 0.225 10 0 ACAEHM C[C@@H]1O[C@H](C)[C@H](C)N[C@@H]1C(=O)[O-] 252661051 344906780 /nfs/dbraw/zinc/90/67/80/344906780.db2.gz GUTQLKGVQCWLDR-VZFHVOOUSA-N -1 3 173.212 0.225 10 0 ACAEHM C[C@@H]1N[C@H](C(=O)[O-])[C@@H](C)O[C@H]1C 252661053 344906789 /nfs/dbraw/zinc/90/67/89/344906789.db2.gz GUTQLKGVQCWLDR-YTLHQDLWSA-N -1 3 173.212 0.225 10 0 ACAEHM C[C@H]1CN(/C=C/C(=O)[O-])CC[C@H]1O 253192390 344930980 /nfs/dbraw/zinc/93/09/80/344930980.db2.gz NKVQCHJRJYJFGP-IQPYVPGXSA-N -1 3 185.223 0.287 10 0 ACAEHM CC[C@@H](C(=O)[O-])N1CCC(=O)[C@H](C)C1 253261579 344931918 /nfs/dbraw/zinc/93/19/18/344931918.db2.gz IFMYSERUSJBBAW-SFYZADRCSA-N -1 3 199.250 0.761 10 0 ACAEHM CC[C@H](C(=O)[O-])N1CCC(=O)[C@H](C)C1 253261578 344932212 /nfs/dbraw/zinc/93/22/12/344932212.db2.gz IFMYSERUSJBBAW-HTQZYQBOSA-N -1 3 199.250 0.761 10 0 ACAEHM CC[C@]1(C)CN[C@H](C(=O)[O-])[C@H](C)O1 253350050 344934056 /nfs/dbraw/zinc/93/40/56/344934056.db2.gz ZWYXIUQJDPAANJ-ACLDMZEESA-N -1 3 187.239 0.617 10 0 ACAEHM CC(C)n1nnc2c(=O)[n-]cnc21 253565849 344934797 /nfs/dbraw/zinc/93/47/97/344934797.db2.gz IGEKQIHVQDJCDH-UHFFFAOYSA-N -1 3 179.183 0.508 10 0 ACAEHM C[C@H]1Sc2nc[n-]c(=O)c2[C@H]1N 257351704 344941445 /nfs/dbraw/zinc/94/14/45/344941445.db2.gz GQOXCVICABBMCT-WUJLRWPWSA-N -1 3 183.236 0.676 10 0 ACAEHM CCn1nc2c(c1C(=O)[O-])CNCC2 257888514 344943320 /nfs/dbraw/zinc/94/33/20/344943320.db2.gz WPMCMLJDGNXGTG-UHFFFAOYSA-N -1 3 195.222 0.247 10 0 ACAEHM CCOc1cc(C(=O)OC)n[n-]1 260067691 344952148 /nfs/dbraw/zinc/95/21/48/344952148.db2.gz KHVKSLKGKJYLQY-UHFFFAOYSA-N -1 3 170.168 0.595 10 0 ACAEHM CCOc1cc(C(=O)OC)[n-]n1 260067691 344952149 /nfs/dbraw/zinc/95/21/49/344952149.db2.gz KHVKSLKGKJYLQY-UHFFFAOYSA-N -1 3 170.168 0.595 10 0 ACAEHM C[C@H]1CCN(/C=C/C(=O)[O-])C[C@H]1O 299920737 344960529 /nfs/dbraw/zinc/96/05/29/344960529.db2.gz YNQLNBAOIKDXCR-IQPYVPGXSA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@@H]1CCN(/C=C/C(=O)[O-])C[C@H]1O 299920738 344960828 /nfs/dbraw/zinc/96/08/28/344960828.db2.gz YNQLNBAOIKDXCR-LFHXBRCSSA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@H]1C[C@@H]1c1ncc(CO)c(=O)[n-]1 300720592 344983300 /nfs/dbraw/zinc/98/33/00/344983300.db2.gz CEGACUWFEJOEQP-FSPLSTOPSA-N -1 3 180.207 0.798 10 0 ACAEHM C[C@@H]1C[C@@H]1c1ncc(CO)c(=O)[n-]1 300720594 344983362 /nfs/dbraw/zinc/98/33/62/344983362.db2.gz CEGACUWFEJOEQP-VDTYLAMSSA-N -1 3 180.207 0.798 10 0 ACAEHM CC1(c2ncc(CO)c(=O)[n-]2)CC1 300718735 344983447 /nfs/dbraw/zinc/98/34/47/344983447.db2.gz AVDLFLAQENEODG-UHFFFAOYSA-N -1 3 180.207 0.726 10 0 ACAEHM C[C@H]1C[C@H]1c1ncc(CO)c(=O)[n-]1 300720591 344983461 /nfs/dbraw/zinc/98/34/61/344983461.db2.gz CEGACUWFEJOEQP-CAHLUQPWSA-N -1 3 180.207 0.798 10 0 ACAEHM C[C@@H]1C[C@H]1c1ncc(CO)c(=O)[n-]1 300720593 344983500 /nfs/dbraw/zinc/98/35/00/344983500.db2.gz CEGACUWFEJOEQP-IYSWYEEDSA-N -1 3 180.207 0.798 10 0 ACAEHM CNCc1cnc(NC2CC2)[n-]c1=O 300728831 344984342 /nfs/dbraw/zinc/98/43/42/344984342.db2.gz HHPJLWUCYNPFOC-UHFFFAOYSA-N -1 3 194.238 0.476 10 0 ACAEHM CN1CC/C(=C/C=C/C(=O)[O-])C1 300738579 344984800 /nfs/dbraw/zinc/98/48/00/344984800.db2.gz HUCANIPHCYRXOP-ZMCJQGPVSA-N -1 3 167.208 0.889 10 0 ACAEHM CC(C)Cc1ncc(N)c(=O)[n-]1 300742043 344985651 /nfs/dbraw/zinc/98/56/51/344985651.db2.gz NRTAMVLGGZDJLE-UHFFFAOYSA-N -1 3 167.212 0.963 10 0 ACAEHM CCCc1ncc(N)c(=O)[n-]1 300750912 344988476 /nfs/dbraw/zinc/98/84/76/344988476.db2.gz GTPPFIODHZCMJS-UHFFFAOYSA-N -1 3 153.185 0.717 10 0 ACAEHM CCc1ncc(CO)c(=O)[n-]1 300756041 344990099 /nfs/dbraw/zinc/99/00/99/344990099.db2.gz UNWNLOFIYHPSEB-UHFFFAOYSA-N -1 3 154.169 0.237 10 0 ACAEHM CC(C)(C)c1ncc(CO)c(=O)[n-]1 300757781 344990680 /nfs/dbraw/zinc/99/06/80/344990680.db2.gz VGNNYMGPEDLFLX-UHFFFAOYSA-N -1 3 182.223 0.972 10 0 ACAEHM CC(C)c1ncc(CO)c(=O)[n-]1 300762440 344991961 /nfs/dbraw/zinc/99/19/61/344991961.db2.gz NAKUNYNIEMVXRG-UHFFFAOYSA-N -1 3 168.196 0.798 10 0 ACAEHM O=c1[n-]c(C2CCC2)ncc1CO 300766815 344993161 /nfs/dbraw/zinc/99/31/61/344993161.db2.gz YJZNERJCUIJPCF-UHFFFAOYSA-N -1 3 180.207 0.942 10 0 ACAEHM O=c1[n-]c(C2CC2)ncc1CO 300773634 344995532 /nfs/dbraw/zinc/99/55/32/344995532.db2.gz RKMQJHQRSYBFEM-UHFFFAOYSA-N -1 3 166.180 0.552 10 0 ACAEHM Cn1nncc1-c1cn[n-]c(=S)c1 300787318 344997601 /nfs/dbraw/zinc/99/76/01/344997601.db2.gz BGRIPMYHSKAAJC-UHFFFAOYSA-N -1 3 193.235 0.561 10 0 ACAEHM CCn1ccc([N-]c2n[nH]c(N)n2)n1 300851637 345006138 /nfs/dbraw/zinc/00/61/38/345006138.db2.gz HHSRUAYPIYDBDU-UHFFFAOYSA-N -1 3 193.214 0.347 10 0 ACAEHM CC(F)(F)C(=O)[N-]C1COC1 300859139 345006632 /nfs/dbraw/zinc/00/66/32/345006632.db2.gz IRDIXNKVOMEZSU-UHFFFAOYSA-N -1 3 165.139 0.157 10 0 ACAEHM CC(=O)N1CCc2[n-]c(=S)oc2C1 300941906 345016749 /nfs/dbraw/zinc/01/67/49/345016749.db2.gz DROUXYKFEHDBKH-UHFFFAOYSA-N -1 3 198.247 0.868 10 0 ACAEHM C[C@@H]1CC[C@@H](c2oc(=O)[n-]c2N)O1 300958552 345018833 /nfs/dbraw/zinc/01/88/33/345018833.db2.gz GBCLPLQAEKITRG-NGJCXOISSA-N -1 3 184.195 0.430 10 0 ACAEHM C[C@@H]1CC[C@H](c2oc(=O)[n-]c2N)O1 300958550 345018946 /nfs/dbraw/zinc/01/89/46/345018946.db2.gz GBCLPLQAEKITRG-HSUXUTPPSA-N -1 3 184.195 0.430 10 0 ACAEHM C[C@@H]1CC[C@H](c2oc(=O)[n-]c2N)O1 300958554 345018960 /nfs/dbraw/zinc/01/89/60/345018960.db2.gz GBCLPLQAEKITRG-PBXRRBTRSA-N -1 3 184.195 0.430 10 0 ACAEHM C[C@@H]1CC[C@@H](c2oc(=O)[n-]c2N)O1 300958555 345019063 /nfs/dbraw/zinc/01/90/63/345019063.db2.gz GBCLPLQAEKITRG-SRQIZXRXSA-N -1 3 184.195 0.430 10 0 ACAEHM Cn1nncc1-c1ccc(=S)[n-]n1 300965701 345019360 /nfs/dbraw/zinc/01/93/60/345019360.db2.gz QANZEVJPNINMLW-UHFFFAOYSA-N -1 3 193.235 0.561 10 0 ACAEHM COc1cc(=O)[n-]n1C 300983344 345021426 /nfs/dbraw/zinc/02/14/26/345021426.db2.gz SKSZFKKIHHCROU-UHFFFAOYSA-N -1 3 128.131 0.134 10 0 ACAEHM O=C1CN(c2cncc(F)c2)C(=O)[N-]1 300997807 345023595 /nfs/dbraw/zinc/02/35/95/345023595.db2.gz WXEQIYFSWURYBJ-UHFFFAOYSA-N -1 3 195.153 0.277 10 0 ACAEHM COC(C)(C)[C@]1(C)NC(=O)[N-]C1=O 301016999 345027024 /nfs/dbraw/zinc/02/70/24/345027024.db2.gz PFEKSHHMEYMLJM-MRVPVSSYSA-N -1 3 186.211 0.010 10 0 ACAEHM COC(C)(C)c1cc(=O)[n-]c(=O)[nH]1 301018510 345027191 /nfs/dbraw/zinc/02/71/91/345027191.db2.gz PLYSFGRLCYVGKN-UHFFFAOYSA-N -1 3 184.195 0.769 10 0 ACAEHM COC(C)(C)[C@@]1(C)NC(=O)[N-]C1=O 301017001 345027264 /nfs/dbraw/zinc/02/72/64/345027264.db2.gz PFEKSHHMEYMLJM-QMMMGPOBSA-N -1 3 186.211 0.010 10 0 ACAEHM N#C[N-]C(=O)[C@@H]1CCCCCCN1 301018747 345027335 /nfs/dbraw/zinc/02/73/35/345027335.db2.gz NBPZAJNHPMYWCG-QMMMGPOBSA-N -1 3 181.239 0.506 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@@H]1CCCO1 301034114 345030277 /nfs/dbraw/zinc/03/02/77/345030277.db2.gz SPRWQDPBSLKYFI-CRCLSJGQSA-N -1 3 170.168 0.041 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@H]1CCCO1 301034115 345030300 /nfs/dbraw/zinc/03/03/00/345030300.db2.gz SPRWQDPBSLKYFI-RFZPGFLSSA-N -1 3 170.168 0.041 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@@H]1CCCO1 301034117 345030432 /nfs/dbraw/zinc/03/04/32/345030432.db2.gz SPRWQDPBSLKYFI-WHFBIAKZSA-N -1 3 170.168 0.041 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@H]1CCCO1 301034116 345030480 /nfs/dbraw/zinc/03/04/80/345030480.db2.gz SPRWQDPBSLKYFI-UHNVWZDZSA-N -1 3 170.168 0.041 10 0 ACAEHM Cn1cncc1C[N-]c1nnco1 306149408 345038661 /nfs/dbraw/zinc/03/86/61/345038661.db2.gz AGPUWANKPVNSDH-UHFFFAOYSA-N -1 3 179.183 0.415 10 0 ACAEHM CONCC(=O)[N-]c1cc(C)no1 306154520 345045285 /nfs/dbraw/zinc/04/52/85/345045285.db2.gz JNQSRFQICIBPBX-UHFFFAOYSA-N -1 3 185.183 0.073 10 0 ACAEHM O=C([N-]OCCO)Nc1ccco1 306158217 345048197 /nfs/dbraw/zinc/04/81/97/345048197.db2.gz DSFOLLGJNJCLIE-UHFFFAOYSA-N -1 3 186.167 0.325 10 0 ACAEHM O=c1ccnc(CN2CCCC2)[n-]1 306159887 345050662 /nfs/dbraw/zinc/05/06/62/345050662.db2.gz FGSXHSFHQIVNKX-UHFFFAOYSA-N -1 3 179.223 0.778 10 0 ACAEHM O=c1cc([C@H]2CCCO2)[nH]c(=O)[n-]1 306160603 345051265 /nfs/dbraw/zinc/05/12/65/345051265.db2.gz QITIJEGQKPQFSI-ZCFIWIBFSA-N -1 3 182.179 0.739 10 0 ACAEHM O=c1cc([C@@H]2CCCO2)[nH]c(=O)[n-]1 306160600 345051327 /nfs/dbraw/zinc/05/13/27/345051327.db2.gz QITIJEGQKPQFSI-LURJTMIESA-N -1 3 182.179 0.739 10 0 ACAEHM Cc1nc(C(N)=S)cc(=O)[n-]1 306162038 345053102 /nfs/dbraw/zinc/05/31/02/345053102.db2.gz FQNBMYORKLTEER-UHFFFAOYSA-N -1 3 169.209 0.125 10 0 ACAEHM O=C([N-]c1ncco1)c1cnsn1 306167106 345057984 /nfs/dbraw/zinc/05/79/84/345057984.db2.gz IZRQDEYJFUCGTD-UHFFFAOYSA-N -1 3 196.191 0.778 10 0 ACAEHM Nc1c(NCCF)nc[n-]c1=O 306170844 345062173 /nfs/dbraw/zinc/06/21/73/345062173.db2.gz RSXREAFRGJUPAG-UHFFFAOYSA-N -1 3 172.163 0.146 10 0 ACAEHM Cn1ncc(-c2cn[n-]c(=S)c2)n1 306185768 345076231 /nfs/dbraw/zinc/07/62/31/345076231.db2.gz MXBQWJZKJHFMAY-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM Cc1occc1[C@H]1NC(=O)[N-]C1=O 306190006 345080266 /nfs/dbraw/zinc/08/02/66/345080266.db2.gz WAWCMLOMHNKZMH-ZCFIWIBFSA-N -1 3 180.163 0.469 10 0 ACAEHM Cc1occc1[C@@H]1NC(=O)[N-]C1=O 306190004 345080299 /nfs/dbraw/zinc/08/02/99/345080299.db2.gz WAWCMLOMHNKZMH-LURJTMIESA-N -1 3 180.163 0.469 10 0 ACAEHM CC1(c2nc(CO)cc(=O)[n-]2)CC1 306191387 345081532 /nfs/dbraw/zinc/08/15/32/345081532.db2.gz NSTSVAUTPZBQLO-UHFFFAOYSA-N -1 3 180.207 0.726 10 0 ACAEHM Cc1cc(C(=O)c2cnn[n-]2)sn1 306197439 345086376 /nfs/dbraw/zinc/08/63/76/345086376.db2.gz XCYCRDBILFCWFQ-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1cc(C(=O)c2c[n-]nn2)sn1 306197439 345086378 /nfs/dbraw/zinc/08/63/78/345086378.db2.gz XCYCRDBILFCWFQ-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1cc(C(=O)c2cn[n-]n2)sn1 306197439 345086379 /nfs/dbraw/zinc/08/63/79/345086379.db2.gz XCYCRDBILFCWFQ-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM N#C[N-]C(=O)c1cnc(Cl)nc1 306196875 345086405 /nfs/dbraw/zinc/08/64/05/345086405.db2.gz QUQXNGYRHATMSX-UHFFFAOYSA-N -1 3 182.570 0.341 10 0 ACAEHM O=C([O-])/C=C/N1CCC[C@H](O)CC1 306208274 345097553 /nfs/dbraw/zinc/09/75/53/345097553.db2.gz LJHSMLXVNYWTIF-IPWDFOCMSA-N -1 3 185.223 0.432 10 0 ACAEHM O=C([O-])/C=C/N1CCC[C@@H](O)CC1 306208277 345097669 /nfs/dbraw/zinc/09/76/69/345097669.db2.gz LJHSMLXVNYWTIF-RXLGXGPVSA-N -1 3 185.223 0.432 10 0 ACAEHM CC1(C)OCc2[nH]c(=O)[n-]c(=O)c21 306211241 345101342 /nfs/dbraw/zinc/10/13/42/345101342.db2.gz UPCJQKDJDIHEHN-UHFFFAOYSA-N -1 3 182.179 0.653 10 0 ACAEHM C[C@@H]1CCN1C/C=C/C(=O)[O-] 306212927 345102690 /nfs/dbraw/zinc/10/26/90/345102690.db2.gz SWZWFUKPQWBFEN-TYWZFMJISA-N -1 3 155.197 0.721 10 0 ACAEHM C[C@H]1CCN1C/C=C/C(=O)[O-] 306212926 345102782 /nfs/dbraw/zinc/10/27/82/345102782.db2.gz SWZWFUKPQWBFEN-AIYRYJHASA-N -1 3 155.197 0.721 10 0 ACAEHM CC1(C)COC[C@H]1N1CC(C(=O)[O-])C1 306216115 345107699 /nfs/dbraw/zinc/10/76/99/345107699.db2.gz BMJOXJFBALOMIX-MRVPVSSYSA-N -1 3 199.250 0.428 10 0 ACAEHM CC1(C)COC[C@@H]1N1CC(C(=O)[O-])C1 306216116 345107788 /nfs/dbraw/zinc/10/77/88/345107788.db2.gz BMJOXJFBALOMIX-QMMMGPOBSA-N -1 3 199.250 0.428 10 0 ACAEHM CC(C)c1nnc(-c2cnn[n-]2)o1 306224144 345116909 /nfs/dbraw/zinc/11/69/09/345116909.db2.gz SYONBSYBBZEDPG-UHFFFAOYSA-N -1 3 179.183 0.978 10 0 ACAEHM CC(C)c1nnc(-c2c[n-]nn2)o1 306224144 345116911 /nfs/dbraw/zinc/11/69/11/345116911.db2.gz SYONBSYBBZEDPG-UHFFFAOYSA-N -1 3 179.183 0.978 10 0 ACAEHM CC(C)c1nnc(-c2cn[n-]n2)o1 306224144 345116913 /nfs/dbraw/zinc/11/69/13/345116913.db2.gz SYONBSYBBZEDPG-UHFFFAOYSA-N -1 3 179.183 0.978 10 0 ACAEHM COC1CN(c2nc([O-])cs2)C1 306231239 345124796 /nfs/dbraw/zinc/12/47/96/345124796.db2.gz JUZQMYTYOSHKKP-UHFFFAOYSA-N -1 3 186.236 0.684 10 0 ACAEHM c1nn[n-]c1-c1nnc(C2CC2)o1 306235107 345128241 /nfs/dbraw/zinc/12/82/41/345128241.db2.gz NEJINOLXGMMLOM-UHFFFAOYSA-N -1 3 177.167 0.732 10 0 ACAEHM c1[n-]nnc1-c1nnc(C2CC2)o1 306235107 345128244 /nfs/dbraw/zinc/12/82/44/345128244.db2.gz NEJINOLXGMMLOM-UHFFFAOYSA-N -1 3 177.167 0.732 10 0 ACAEHM c1n[n-]nc1-c1nnc(C2CC2)o1 306235107 345128245 /nfs/dbraw/zinc/12/82/45/345128245.db2.gz NEJINOLXGMMLOM-UHFFFAOYSA-N -1 3 177.167 0.732 10 0 ACAEHM COc1nnc(NC(=O)C2(C)CC2)[n-]1 306244836 345136371 /nfs/dbraw/zinc/13/63/71/345136371.db2.gz UNZXAEHHWOYJGP-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM COc1nc(NC(=O)C2(C)CC2)n[n-]1 306244836 345136376 /nfs/dbraw/zinc/13/63/76/345136376.db2.gz UNZXAEHHWOYJGP-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM COc1n[n-]c(NC(=O)C2(C)CC2)n1 306244836 345136378 /nfs/dbraw/zinc/13/63/78/345136378.db2.gz UNZXAEHHWOYJGP-UHFFFAOYSA-N -1 3 196.210 0.552 10 0 ACAEHM CNC1(C(=O)[N-]C#N)CCCCC1 306244858 345136694 /nfs/dbraw/zinc/13/66/94/345136694.db2.gz QDCVJFDZHHYKKJ-UHFFFAOYSA-N -1 3 181.239 0.506 10 0 ACAEHM Cc1cc(C[N-]c2nnco2)n[nH]1 306250340 345142032 /nfs/dbraw/zinc/14/20/32/345142032.db2.gz RMXFOLQQTYRRMJ-UHFFFAOYSA-N -1 3 179.183 0.713 10 0 ACAEHM Cc1cc(C[N-]c2nnco2)[nH]n1 306250340 345142036 /nfs/dbraw/zinc/14/20/36/345142036.db2.gz RMXFOLQQTYRRMJ-UHFFFAOYSA-N -1 3 179.183 0.713 10 0 ACAEHM O=c1cc(CO)nc(C2CCC2)[n-]1 306251679 345143647 /nfs/dbraw/zinc/14/36/47/345143647.db2.gz DVVCMMSNBKKPBQ-UHFFFAOYSA-N -1 3 180.207 0.942 10 0 ACAEHM CC(C)C(=O)[N-]O[C@H]1CCOC1 306259449 345149762 /nfs/dbraw/zinc/14/97/62/345149762.db2.gz SZCXLVFUAAOXKS-ZETCQYMHSA-N -1 3 173.212 0.479 10 0 ACAEHM CC(C)C(=O)[N-]O[C@@H]1CCOC1 306259447 345149767 /nfs/dbraw/zinc/14/97/67/345149767.db2.gz SZCXLVFUAAOXKS-SSDOTTSWSA-N -1 3 173.212 0.479 10 0 ACAEHM CCn1c(=O)[n-]c2oncc2c1=O 306262284 345152574 /nfs/dbraw/zinc/15/25/74/345152574.db2.gz LXJJGFURWQHLBU-UHFFFAOYSA-N -1 3 181.151 0.110 10 0 ACAEHM [O-]c1ccc(CN2CCC2)nc1 306265994 345156116 /nfs/dbraw/zinc/15/61/16/345156116.db2.gz BRVYVSLNOOEOOR-UHFFFAOYSA-N -1 3 164.208 0.993 10 0 ACAEHM O=c1ccc(OC(F)F)n[n-]1 306274823 345162318 /nfs/dbraw/zinc/16/23/18/345162318.db2.gz KEAOYGSURJILEV-UHFFFAOYSA-N -1 3 162.095 0.784 10 0 ACAEHM CN(c1nc([O-])cs1)C1CC1 306275607 345163411 /nfs/dbraw/zinc/16/34/11/345163411.db2.gz LBJNHNQITPLBRZ-UHFFFAOYSA-N -1 3 170.237 0.710 10 0 ACAEHM O=c1[n-][nH]c(=S)n1CCCF 306281054 345166451 /nfs/dbraw/zinc/16/64/51/345166451.db2.gz GHZWLLQCFQAVNR-UHFFFAOYSA-N -1 3 177.204 0.220 10 0 ACAEHM C/C(=C\C(=O)[O-])CN1CCC1 306281309 345167127 /nfs/dbraw/zinc/16/71/27/345167127.db2.gz HUBGLFUFBJLBJZ-FNORWQNLSA-N -1 3 155.197 0.723 10 0 ACAEHM CNC(=O)/C=C/c1cncc([O-])c1 306288103 345171036 /nfs/dbraw/zinc/17/10/36/345171036.db2.gz LWDUFCVQVWMXOL-NSCUHMNNSA-N -1 3 178.191 0.546 10 0 ACAEHM CSC1([C@@H]2NC(=O)[N-]C2=O)CC1 306290466 345172722 /nfs/dbraw/zinc/17/27/22/345172722.db2.gz PSVUGMCRZSDQSX-SCSAIBSYSA-N -1 3 186.236 0.090 10 0 ACAEHM CSC1([C@H]2NC(=O)[N-]C2=O)CC1 306290465 345172881 /nfs/dbraw/zinc/17/28/81/345172881.db2.gz PSVUGMCRZSDQSX-BYPYZUCNSA-N -1 3 186.236 0.090 10 0 ACAEHM Cn1ncc(-c2cncc([O-])c2)n1 306292790 345174895 /nfs/dbraw/zinc/17/48/95/345174895.db2.gz VXMQMOPIPPAJIS-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CC(C)c1nnc(-c2nc[n-]n2)o1 306295505 345176531 /nfs/dbraw/zinc/17/65/31/345176531.db2.gz ZQMCYFOVJHQNDI-UHFFFAOYSA-N -1 3 179.183 0.978 10 0 ACAEHM CC(=O)[N-]OCC(F)F 306300491 345180888 /nfs/dbraw/zinc/18/08/88/345180888.db2.gz YUNZUWRHQKHHHI-UHFFFAOYSA-N -1 3 139.101 0.319 10 0 ACAEHM [O-]c1ccc([C@H](CO)NO)cc1F 306301461 345181553 /nfs/dbraw/zinc/18/15/53/345181553.db2.gz WJTKZJYIJXGMAB-ZETCQYMHSA-N -1 3 187.170 0.544 10 0 ACAEHM C[C@H](CF)[N-]C(=O)C(F)F 306304579 345184102 /nfs/dbraw/zinc/18/41/02/345184102.db2.gz BQJJSLUTOABQML-GSVOUGTGSA-N -1 3 155.119 0.726 10 0 ACAEHM C[C@@H](CF)[N-]C(=O)C(F)F 306304580 345184129 /nfs/dbraw/zinc/18/41/29/345184129.db2.gz BQJJSLUTOABQML-VKHMYHEASA-N -1 3 155.119 0.726 10 0 ACAEHM O=C(c1cscn1)c1nc[n-]n1 306304724 345184768 /nfs/dbraw/zinc/18/47/68/345184768.db2.gz IOIMYMUNQWYUIE-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM C[C@H](O)c1nc(-c2cscn2)n[n-]1 306304999 345184778 /nfs/dbraw/zinc/18/47/78/345184778.db2.gz RKOJNUXOVVRYEN-BYPYZUCNSA-N -1 3 196.235 0.982 10 0 ACAEHM C[C@@H](O)c1nc(-c2cscn2)n[n-]1 306305001 345184916 /nfs/dbraw/zinc/18/49/16/345184916.db2.gz RKOJNUXOVVRYEN-SCSAIBSYSA-N -1 3 196.235 0.982 10 0 ACAEHM Cc1cnoc1[N-]C(=O)[C@H]1CCO1 306317131 345195194 /nfs/dbraw/zinc/19/51/94/345195194.db2.gz ROARQVYBGXXQPR-ZCFIWIBFSA-N -1 3 182.179 0.710 10 0 ACAEHM Cc1cnoc1[N-]C(=O)[C@@H]1CCO1 306317130 345195383 /nfs/dbraw/zinc/19/53/83/345195383.db2.gz ROARQVYBGXXQPR-LURJTMIESA-N -1 3 182.179 0.710 10 0 ACAEHM O=C1CN[C@@H](c2ccc([O-])c(F)c2)N1 306319883 345197509 /nfs/dbraw/zinc/19/75/09/345197509.db2.gz VYCDHPOROPCXIU-SECBINFHSA-N -1 3 196.181 0.249 10 0 ACAEHM O=C1CN[C@H](c2ccc([O-])c(F)c2)N1 306319891 345197620 /nfs/dbraw/zinc/19/76/20/345197620.db2.gz VYCDHPOROPCXIU-VIFPVBQESA-N -1 3 196.181 0.249 10 0 ACAEHM O=c1[n-]nc(CN2CCCCC2)s1 306333602 345209692 /nfs/dbraw/zinc/20/96/92/345209692.db2.gz FIUKRJBUYNAJCR-UHFFFAOYSA-N -1 3 199.279 0.817 10 0 ACAEHM CNC(=O)c1ccc(Cl)[n-]c1=O 306340336 345215552 /nfs/dbraw/zinc/21/55/52/345215552.db2.gz WKUFTNPQJDFGFK-UHFFFAOYSA-N -1 3 186.598 0.800 10 0 ACAEHM Cc1n[n-]c(C(F)F)c1C(N)=O 306342015 345216275 /nfs/dbraw/zinc/21/62/75/345216275.db2.gz YPELRZNBAVKMGP-UHFFFAOYSA-N -1 3 175.138 0.755 10 0 ACAEHM Cc1[n-]nc(C(F)F)c1C(N)=O 306342015 345216277 /nfs/dbraw/zinc/21/62/77/345216277.db2.gz YPELRZNBAVKMGP-UHFFFAOYSA-N -1 3 175.138 0.755 10 0 ACAEHM CO[N-]C(=O)c1c[nH]c(=O)cc1C 306342198 345216587 /nfs/dbraw/zinc/21/65/87/345216587.db2.gz ZJPLZRXWPUVFON-UHFFFAOYSA-N -1 3 182.179 0.387 10 0 ACAEHM CC1(C)OCc2nc[n-]c(=O)c21 306343278 345217076 /nfs/dbraw/zinc/21/70/76/345217076.db2.gz LEHCHURDVVQJGS-UHFFFAOYSA-N -1 3 166.180 0.948 10 0 ACAEHM O=c1[n-]c(CO)nc2cccnc12 306350877 345224017 /nfs/dbraw/zinc/22/40/17/345224017.db2.gz WWJSAXZNAJLWGC-UHFFFAOYSA-N -1 3 177.163 0.223 10 0 ACAEHM Cn1ccnc1C[N-]c1nnco1 306362271 345232442 /nfs/dbraw/zinc/23/24/42/345232442.db2.gz RZNNMOKIXCUQAZ-UHFFFAOYSA-N -1 3 179.183 0.415 10 0 ACAEHM O=c1[n-]c(=O)c2nscc2[nH]1 306363648 345233847 /nfs/dbraw/zinc/23/38/47/345233847.db2.gz YVPOKLSMLMNIPL-UHFFFAOYSA-N -1 3 169.165 0.498 10 0 ACAEHM CO[N-]C(=O)Nc1c(C)n[nH]c1C 306364050 345234343 /nfs/dbraw/zinc/23/43/43/345234343.db2.gz FXUNKNSMFZHZQW-UHFFFAOYSA-N -1 3 184.199 0.709 10 0 ACAEHM Nc1ccc(C(=O)N2CC2)c([O-])c1 306379406 345245292 /nfs/dbraw/zinc/24/52/92/345245292.db2.gz PSNHTGNYEOVSPX-UHFFFAOYSA-N -1 3 178.191 0.430 10 0 ACAEHM C[C@H](O)c1nc(-c2ncc[nH]2)n[n-]1 306382502 345247902 /nfs/dbraw/zinc/24/79/02/345247902.db2.gz ZROBKOZAJWMZMP-BYPYZUCNSA-N -1 3 179.183 0.248 10 0 ACAEHM C[C@@H](O)c1nc(-c2ncc[nH]2)n[n-]1 306382503 345247918 /nfs/dbraw/zinc/24/79/18/345247918.db2.gz ZROBKOZAJWMZMP-SCSAIBSYSA-N -1 3 179.183 0.248 10 0 ACAEHM CCNC(=O)c1cc(C)nc(=O)[n-]1 306387295 345251030 /nfs/dbraw/zinc/25/10/30/345251030.db2.gz TZLUIMBODSWBQD-UHFFFAOYSA-N -1 3 181.195 0.240 10 0 ACAEHM Cc1cc(=O)[n-]c(CN2CCC2)n1 306390883 345254239 /nfs/dbraw/zinc/25/42/39/345254239.db2.gz XVXPOIUHLKFNFB-UHFFFAOYSA-N -1 3 179.223 0.696 10 0 ACAEHM Nc1ccncc1NCC(=O)[O-] 306392386 345255166 /nfs/dbraw/zinc/25/51/66/345255166.db2.gz GHIXJXYUARZQTR-UHFFFAOYSA-N -1 3 167.168 0.160 10 0 ACAEHM CN1C(=O)c2ccc([O-])cc2[C@@H]1O 306393681 345255904 /nfs/dbraw/zinc/25/59/04/345255904.db2.gz GEABKVSOIICREA-VIFPVBQESA-N -1 3 179.175 0.469 10 0 ACAEHM CN1C(=O)c2ccc([O-])cc2[C@H]1O 306393680 345256026 /nfs/dbraw/zinc/25/60/26/345256026.db2.gz GEABKVSOIICREA-SECBINFHSA-N -1 3 179.175 0.469 10 0 ACAEHM O=c1cc(CN2CCC2)[nH]c(=O)[n-]1 306400297 345261288 /nfs/dbraw/zinc/26/12/88/345261288.db2.gz NBDCTYFMLJQNGL-UHFFFAOYSA-N -1 3 181.195 0.094 10 0 ACAEHM O=c1[n-]nc(CN2CC=CCC2)s1 306401389 345261886 /nfs/dbraw/zinc/26/18/86/345261886.db2.gz ONABDXJSEFUTNH-UHFFFAOYSA-N -1 3 197.263 0.593 10 0 ACAEHM NC(=O)c1ccc(Cl)[n-]c1=O 306402999 345263335 /nfs/dbraw/zinc/26/33/35/345263335.db2.gz RCZWOVORFXFHGV-UHFFFAOYSA-N -1 3 172.571 0.540 10 0 ACAEHM Cc1ncc([C@@H]2NC(=O)[N-]C2=O)s1 306404725 345264368 /nfs/dbraw/zinc/26/43/68/345264368.db2.gz VGXIREGQHDFWRM-YFKPBYRVSA-N -1 3 197.219 0.332 10 0 ACAEHM Cc1ncc([C@H]2NC(=O)[N-]C2=O)s1 306404724 345264459 /nfs/dbraw/zinc/26/44/59/345264459.db2.gz VGXIREGQHDFWRM-RXMQYKEDSA-N -1 3 197.219 0.332 10 0 ACAEHM O=[S@](CC1CC1)c1cnn[n-]1 306405239 345264926 /nfs/dbraw/zinc/26/49/26/345264926.db2.gz WDYNKSNCFRYTSN-LLVKDONJSA-N -1 3 171.225 0.322 10 0 ACAEHM O=[S@](CC1CC1)c1c[n-]nn1 306405239 345264929 /nfs/dbraw/zinc/26/49/29/345264929.db2.gz WDYNKSNCFRYTSN-LLVKDONJSA-N -1 3 171.225 0.322 10 0 ACAEHM O=[S@](CC1CC1)c1cn[n-]n1 306405239 345264930 /nfs/dbraw/zinc/26/49/30/345264930.db2.gz WDYNKSNCFRYTSN-LLVKDONJSA-N -1 3 171.225 0.322 10 0 ACAEHM O=[S@@](CC1CC1)c1cnn[n-]1 306405240 345265015 /nfs/dbraw/zinc/26/50/15/345265015.db2.gz WDYNKSNCFRYTSN-NSHDSACASA-N -1 3 171.225 0.322 10 0 ACAEHM O=[S@@](CC1CC1)c1c[n-]nn1 306405240 345265018 /nfs/dbraw/zinc/26/50/18/345265018.db2.gz WDYNKSNCFRYTSN-NSHDSACASA-N -1 3 171.225 0.322 10 0 ACAEHM O=[S@@](CC1CC1)c1cn[n-]n1 306405240 345265021 /nfs/dbraw/zinc/26/50/21/345265021.db2.gz WDYNKSNCFRYTSN-NSHDSACASA-N -1 3 171.225 0.322 10 0 ACAEHM O=c1cc(NO)nc(C2CC2)[n-]1 306410581 345269913 /nfs/dbraw/zinc/26/99/13/345269913.db2.gz RNMAUDXXJLPHTB-UHFFFAOYSA-N -1 3 167.168 0.861 10 0 ACAEHM O=C(c1cnn[n-]1)c1ccc[nH]1 306412144 345271059 /nfs/dbraw/zinc/27/10/59/345271059.db2.gz PYRQPSRXWCPCSY-UHFFFAOYSA-N -1 3 162.152 0.364 10 0 ACAEHM O=C(c1c[n-]nn1)c1ccc[nH]1 306412144 345271061 /nfs/dbraw/zinc/27/10/61/345271061.db2.gz PYRQPSRXWCPCSY-UHFFFAOYSA-N -1 3 162.152 0.364 10 0 ACAEHM O=C(c1cn[n-]n1)c1ccc[nH]1 306412144 345271064 /nfs/dbraw/zinc/27/10/64/345271064.db2.gz PYRQPSRXWCPCSY-UHFFFAOYSA-N -1 3 162.152 0.364 10 0 ACAEHM CO[N-]C(=O)c1ccc(=O)[nH]c1C 306419985 345277346 /nfs/dbraw/zinc/27/73/46/345277346.db2.gz YNUIAWVFLLDUTP-UHFFFAOYSA-N -1 3 182.179 0.387 10 0 ACAEHM CN1CC(n2ccc(=O)[n-]c2=S)C1 306422318 345279205 /nfs/dbraw/zinc/27/92/05/345279205.db2.gz APLRWWFQCJQLOX-UHFFFAOYSA-N -1 3 197.263 0.805 10 0 ACAEHM O=c1[n-]nc(CN2CCC2)s1 306435877 345296761 /nfs/dbraw/zinc/29/67/61/345296761.db2.gz FNXDFJNTTOWZPR-UHFFFAOYSA-N -1 3 171.225 0.037 10 0 ACAEHM Cn1cc(-c2cncc([O-])c2)nn1 306447734 345307535 /nfs/dbraw/zinc/30/75/35/345307535.db2.gz USXYOTVWLSAFJJ-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Cc1nc(NCCF)cc(=O)[n-]1 306448956 345309238 /nfs/dbraw/zinc/30/92/38/345309238.db2.gz KMLNIOKOQWUFDR-UHFFFAOYSA-N -1 3 171.175 0.872 10 0 ACAEHM O=C([O-])C[C@@H]1CNC[C@H](C2CCC2)O1 306449650 345310077 /nfs/dbraw/zinc/31/00/77/345310077.db2.gz BAMKAXYNKBNWCG-RKDXNWHRSA-N -1 3 199.250 0.618 10 0 ACAEHM O=C([O-])C[C@H]1CNC[C@@H](C2CCC2)O1 306449649 345310097 /nfs/dbraw/zinc/31/00/97/345310097.db2.gz BAMKAXYNKBNWCG-IUCAKERBSA-N -1 3 199.250 0.618 10 0 ACAEHM O=C([O-])C[C@H]1CNC[C@H](C2CCC2)O1 306449648 345310125 /nfs/dbraw/zinc/31/01/25/345310125.db2.gz BAMKAXYNKBNWCG-DTWKUNHWSA-N -1 3 199.250 0.618 10 0 ACAEHM O=C([O-])C[C@@H]1CNC[C@@H](C2CCC2)O1 306449647 345310187 /nfs/dbraw/zinc/31/01/87/345310187.db2.gz BAMKAXYNKBNWCG-BDAKNGLRSA-N -1 3 199.250 0.618 10 0 ACAEHM CN(CC1CC1)c1nc([O-])cs1 306456162 345316200 /nfs/dbraw/zinc/31/62/00/345316200.db2.gz RRKNFYLAJCBCFS-UHFFFAOYSA-N -1 3 184.264 0.958 10 0 ACAEHM [O-]c1ccc([C@@H](CO)NO)cc1F 306456815 345316719 /nfs/dbraw/zinc/31/67/19/345316719.db2.gz WJTKZJYIJXGMAB-SSDOTTSWSA-N -1 3 187.170 0.544 10 0 ACAEHM N#C[N-]C(=O)c1cc(N)ccc1F 306460527 345319714 /nfs/dbraw/zinc/31/97/14/345319714.db2.gz FBEGOZLYBVXITC-UHFFFAOYSA-N -1 3 179.154 0.619 10 0 ACAEHM Cc1n[nH]cc1[N-]S(C)(=O)=O 306460780 345319740 /nfs/dbraw/zinc/31/97/40/345319740.db2.gz HUDXJHKIWDWWDV-UHFFFAOYSA-N -1 3 175.213 0.090 10 0 ACAEHM CS(=O)(=O)[N-]c1cc(Cl)[nH]n1 306461762 345321629 /nfs/dbraw/zinc/32/16/29/345321629.db2.gz JLZVJTXSRLKCJB-UHFFFAOYSA-N -1 3 195.631 0.435 10 0 ACAEHM O=C([N-]c1ccon1)c1ccon1 306463589 345323201 /nfs/dbraw/zinc/32/32/01/345323201.db2.gz IGHQUTZYMXKBGD-UHFFFAOYSA-N -1 3 179.135 0.915 10 0 ACAEHM CN(CCO)c1nc([O-])cs1 306463881 345324059 /nfs/dbraw/zinc/32/40/59/345324059.db2.gz LZNYOIJZAXQTMK-UHFFFAOYSA-N -1 3 174.225 0.277 10 0 ACAEHM C[C@H]1CN(Cc2n[n-]c(=O)s2)[C@@H]1C 306468544 345330398 /nfs/dbraw/zinc/33/03/98/345330398.db2.gz NWONRTZYUARSBC-NTSWFWBYSA-N -1 3 199.279 0.672 10 0 ACAEHM C[C@H]1[C@H](C)CN1Cc1n[n-]c(=O)s1 306468546 345330529 /nfs/dbraw/zinc/33/05/29/345330529.db2.gz NWONRTZYUARSBC-RITPCOANSA-N -1 3 199.279 0.672 10 0 ACAEHM C[C@H]1CN(Cc2n[n-]c(=O)s2)[C@H]1C 306468547 345330659 /nfs/dbraw/zinc/33/06/59/345330659.db2.gz NWONRTZYUARSBC-WDSKDSINSA-N -1 3 199.279 0.672 10 0 ACAEHM C[C@@H]1CN(Cc2n[n-]c(=O)s2)[C@@H]1C 306468545 345330698 /nfs/dbraw/zinc/33/06/98/345330698.db2.gz NWONRTZYUARSBC-PHDIDXHHSA-N -1 3 199.279 0.672 10 0 ACAEHM CC(F)(F)C(=O)[N-][C@@H]1CCOC1=O 306472481 345336485 /nfs/dbraw/zinc/33/64/85/345336485.db2.gz SYOQMDCUTNVEDH-SCSAIBSYSA-N -1 3 193.149 0.073 10 0 ACAEHM Cc1cc(C[N-]c2nnco2)on1 306476568 345342274 /nfs/dbraw/zinc/34/22/74/345342274.db2.gz ZAOKXDMPMRBZEV-UHFFFAOYSA-N -1 3 180.167 0.978 10 0 ACAEHM C[C@H](O)c1nc(-c2ccn(C)n2)n[n-]1 306478497 345344719 /nfs/dbraw/zinc/34/47/19/345344719.db2.gz HLMQZPVIBPWIPW-YFKPBYRVSA-N -1 3 193.210 0.259 10 0 ACAEHM C[C@@H](O)c1nc(-c2ccn(C)n2)n[n-]1 306478495 345345063 /nfs/dbraw/zinc/34/50/63/345345063.db2.gz HLMQZPVIBPWIPW-RXMQYKEDSA-N -1 3 193.210 0.259 10 0 ACAEHM N#C[N-]C(=O)c1cncc(Cl)c1 306484771 345353873 /nfs/dbraw/zinc/35/38/73/345353873.db2.gz QGCMHXPTPKBHAW-UHFFFAOYSA-N -1 3 181.582 0.946 10 0 ACAEHM CO[N-]C(=O)OC1CCC1 306484589 345354198 /nfs/dbraw/zinc/35/41/98/345354198.db2.gz GJGGHUWAXHHRFL-UHFFFAOYSA-N -1 3 145.158 0.827 10 0 ACAEHM CO[N-]C(=O)CN1CCC1(C)C 306487174 345357154 /nfs/dbraw/zinc/35/71/54/345357154.db2.gz TWDXLHGQGDHINN-UHFFFAOYSA-N -1 3 172.228 0.148 10 0 ACAEHM CCO[N-]C(=O)Nc1cn[nH]c1 306491825 345364019 /nfs/dbraw/zinc/36/40/19/345364019.db2.gz MVJIBAGMKVIKPJ-UHFFFAOYSA-N -1 3 170.172 0.483 10 0 ACAEHM COC(=O)[N-]O[C@H]1CCCCO1 306494172 345367236 /nfs/dbraw/zinc/36/72/36/345367236.db2.gz XDBMPDZDNLASQR-LURJTMIESA-N -1 3 175.184 0.801 10 0 ACAEHM COC(=O)[N-]O[C@@H]1CCCCO1 306494174 345367361 /nfs/dbraw/zinc/36/73/61/345367361.db2.gz XDBMPDZDNLASQR-ZCFIWIBFSA-N -1 3 175.184 0.801 10 0 ACAEHM Cc1nc(-c2ncnn2C)cc(=O)[n-]1 306495162 345368265 /nfs/dbraw/zinc/36/82/65/345368265.db2.gz VBKATJHTVWCACP-UHFFFAOYSA-N -1 3 191.194 0.286 10 0 ACAEHM COC([O-])=NC(=S)NC1CC1 306495290 345368957 /nfs/dbraw/zinc/36/89/57/345368957.db2.gz BWBVKQSJRHORKF-UHFFFAOYSA-N -1 3 174.225 0.379 10 0 ACAEHM COC(=O)[N-]C(=S)NC1CC1 306495290 345368959 /nfs/dbraw/zinc/36/89/59/345368959.db2.gz BWBVKQSJRHORKF-UHFFFAOYSA-N -1 3 174.225 0.379 10 0 ACAEHM CCc1nnc(-c2nc[n-]n2)o1 306500225 345373872 /nfs/dbraw/zinc/37/38/72/345373872.db2.gz XKOLVIUYLXTGHU-UHFFFAOYSA-N -1 3 165.156 0.417 10 0 ACAEHM COCc1nnc(-c2nc[n-]n2)o1 306500070 345373876 /nfs/dbraw/zinc/37/38/76/345373876.db2.gz AEYWBSVTELQLHC-UHFFFAOYSA-N -1 3 181.155 0.001 10 0 ACAEHM CCc1nnc(-c2cnn[n-]2)o1 306511022 345382820 /nfs/dbraw/zinc/38/28/20/345382820.db2.gz MDOUIDRJYZJHPR-UHFFFAOYSA-N -1 3 165.156 0.417 10 0 ACAEHM CCc1nnc(-c2c[n-]nn2)o1 306511022 345382822 /nfs/dbraw/zinc/38/28/22/345382822.db2.gz MDOUIDRJYZJHPR-UHFFFAOYSA-N -1 3 165.156 0.417 10 0 ACAEHM CCc1nnc(-c2cn[n-]n2)o1 306511022 345382824 /nfs/dbraw/zinc/38/28/24/345382824.db2.gz MDOUIDRJYZJHPR-UHFFFAOYSA-N -1 3 165.156 0.417 10 0 ACAEHM COCC(C)(C)c1nc(N)cc(=O)[n-]1 306515300 345386566 /nfs/dbraw/zinc/38/65/66/345386566.db2.gz CSQQBVRAJWXXBD-UHFFFAOYSA-N -1 3 197.238 0.688 10 0 ACAEHM CC(=O)[N-]OCC1CCOCC1 306518064 345389430 /nfs/dbraw/zinc/38/94/30/345389430.db2.gz ASTMZXSCNFPGSG-UHFFFAOYSA-N -1 3 173.212 0.481 10 0 ACAEHM O=c1[n-]nc(CN2CC[C@H]3C[C@H]32)s1 306520168 345391262 /nfs/dbraw/zinc/39/12/62/345391262.db2.gz KAPYZRJTMNYLCA-NTSWFWBYSA-N -1 3 197.263 0.426 10 0 ACAEHM C[C@@H](N1CC(=O)[N-]C1=O)C(C)(F)F 306520176 345391496 /nfs/dbraw/zinc/39/14/96/345391496.db2.gz KCDLAMNGOOAVLV-SCSAIBSYSA-N -1 3 192.165 0.582 10 0 ACAEHM O=c1[n-]nc(CN2CC[C@@H]3C[C@@H]32)s1 306520170 345391509 /nfs/dbraw/zinc/39/15/09/345391509.db2.gz KAPYZRJTMNYLCA-RITPCOANSA-N -1 3 197.263 0.426 10 0 ACAEHM O=c1cc(CO)nc(C2CC2)[n-]1 306521708 345393551 /nfs/dbraw/zinc/39/35/51/345393551.db2.gz GMYXTQHBGBZFEG-UHFFFAOYSA-N -1 3 166.180 0.552 10 0 ACAEHM CNC1(C(=O)[N-]C#N)CCCC1 306529087 345400507 /nfs/dbraw/zinc/40/05/07/345400507.db2.gz HVMJBEBTHPRHPH-UHFFFAOYSA-N -1 3 167.212 0.116 10 0 ACAEHM O=C1[N-]C(=O)[C@H](CC2CCCC2)N1 306536295 345408773 /nfs/dbraw/zinc/40/87/73/345408773.db2.gz HEZGPQWSZMNCDB-ZETCQYMHSA-N -1 3 182.223 0.775 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](CC2CCCC2)N1 306536294 345408777 /nfs/dbraw/zinc/40/87/77/345408777.db2.gz HEZGPQWSZMNCDB-SSDOTTSWSA-N -1 3 182.223 0.775 10 0 ACAEHM CC1(C(=O)[N-]O[C@H]2CCOC2)CC1 306544126 345418206 /nfs/dbraw/zinc/41/82/06/345418206.db2.gz UJORIFTYDWFGSC-ZETCQYMHSA-N -1 3 185.223 0.623 10 0 ACAEHM CC1(C(=O)[N-]O[C@@H]2CCOC2)CC1 306544125 345418130 /nfs/dbraw/zinc/41/81/30/345418130.db2.gz UJORIFTYDWFGSC-SSDOTTSWSA-N -1 3 185.223 0.623 10 0 ACAEHM C[C@@H]1C[C@@H](C)N1Cc1n[n-]c(=O)s1 306547696 345422460 /nfs/dbraw/zinc/42/24/60/345422460.db2.gz FXZCXYMWXDLDKP-PHDIDXHHSA-N -1 3 199.279 0.814 10 0 ACAEHM C[C@H]1C[C@@H](C)N1Cc1n[n-]c(=O)s1 306547695 345422641 /nfs/dbraw/zinc/42/26/41/345422641.db2.gz FXZCXYMWXDLDKP-OLQVQODUSA-N -1 3 199.279 0.814 10 0 ACAEHM C[C@H]1C[C@H](C)N1Cc1n[n-]c(=O)s1 306547697 345422651 /nfs/dbraw/zinc/42/26/51/345422651.db2.gz FXZCXYMWXDLDKP-WDSKDSINSA-N -1 3 199.279 0.814 10 0 ACAEHM CC(C)N(C)Cc1n[n-]c(=O)s1 306549560 345424896 /nfs/dbraw/zinc/42/48/96/345424896.db2.gz QZMQDWPEXZLTOK-UHFFFAOYSA-N -1 3 187.268 0.672 10 0 ACAEHM CCc1nc(NO)cc(=O)[n-]1 306554318 345430169 /nfs/dbraw/zinc/43/01/69/345430169.db2.gz BMAGRVOHGSPQCV-UHFFFAOYSA-N -1 3 155.157 0.546 10 0 ACAEHM Cc1nc(N2CCC(=O)C2)cc(=O)[n-]1 306559666 345435621 /nfs/dbraw/zinc/43/56/21/345435621.db2.gz AOOUAZOLQLIMRS-UHFFFAOYSA-N -1 3 193.206 0.270 10 0 ACAEHM CSC1(c2oc(=O)[n-]c2N)CC1 306560301 345436197 /nfs/dbraw/zinc/43/61/97/345436197.db2.gz MFRANSNZEBZVGY-BYPYZUCNSA-N -1 3 186.236 0.758 10 0 ACAEHM CSC1(c2oc(=O)[n-]c2N)CC1 306560304 345436314 /nfs/dbraw/zinc/43/63/14/345436314.db2.gz MFRANSNZEBZVGY-SCSAIBSYSA-N -1 3 186.236 0.758 10 0 ACAEHM NC1(c2nc[n-]c(=O)c2Cl)CC1 306565954 345442386 /nfs/dbraw/zinc/44/23/86/345442386.db2.gz YDOUJJKSOOXSPZ-UHFFFAOYSA-N -1 3 185.614 0.783 10 0 ACAEHM CCC(=O)[N-]O[C@@H]1CCOC1 306568469 345445472 /nfs/dbraw/zinc/44/54/72/345445472.db2.gz UTWLPMHZAMOECZ-ZCFIWIBFSA-N -1 3 159.185 0.233 10 0 ACAEHM CCC(=O)[N-]O[C@H]1CCOC1 306568468 345445585 /nfs/dbraw/zinc/44/55/85/345445585.db2.gz UTWLPMHZAMOECZ-LURJTMIESA-N -1 3 159.185 0.233 10 0 ACAEHM O=C(c1ccccc1[O-])N1CCNC1 306581104 345458487 /nfs/dbraw/zinc/45/84/87/345458487.db2.gz PIXFNQQCRUTGMB-UHFFFAOYSA-N -1 3 192.218 0.395 10 0 ACAEHM CCN([O-])C(=O)n1ccnc1 306582272 345459344 /nfs/dbraw/zinc/45/93/44/345459344.db2.gz PBKAFFIMSBLXFI-UHFFFAOYSA-N -1 3 155.157 0.562 10 0 ACAEHM O=C(c1nc[n-]n1)c1ccns1 306583951 345460947 /nfs/dbraw/zinc/46/09/47/345460947.db2.gz RKFATMWKYVSOKM-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM Cn1cc(-c2nc(=O)[n-]cc2F)nn1 306583704 345460994 /nfs/dbraw/zinc/46/09/94/345460994.db2.gz PRMFZHRVYKKZDN-UHFFFAOYSA-N -1 3 195.157 0.117 10 0 ACAEHM O=C(c1ccc([O-])cc1)N1CCNC1 306584309 345461639 /nfs/dbraw/zinc/46/16/39/345461639.db2.gz RMRBNNAHHJXJGS-UHFFFAOYSA-N -1 3 192.218 0.395 10 0 ACAEHM CC1(C)C[C@@H]1c1cc(=O)[nH][n-]1 306585100 345462160 /nfs/dbraw/zinc/46/21/60/345462160.db2.gz SISLYMCZLFGICP-RXMQYKEDSA-N -1 3 152.197 0.908 10 0 ACAEHM CC1(C)C[C@H]1c1cc(=O)[nH][n-]1 306585101 345462318 /nfs/dbraw/zinc/46/23/18/345462318.db2.gz SISLYMCZLFGICP-YFKPBYRVSA-N -1 3 152.197 0.908 10 0 ACAEHM CCCS(=O)(=O)N([O-])CC 306597033 345473352 /nfs/dbraw/zinc/47/33/52/345473352.db2.gz ZGROCBGQBQXBGJ-UHFFFAOYSA-N -1 3 167.230 0.437 10 0 ACAEHM COC(=O)NCc1ncccc1[O-] 306598856 345475112 /nfs/dbraw/zinc/47/51/12/345475112.db2.gz GOKKWYNWEPEODR-UHFFFAOYSA-N -1 3 182.179 0.643 10 0 ACAEHM CO[N-]C(=O)CN1CC[C@H](C)[C@@H]1C 306601135 345477267 /nfs/dbraw/zinc/47/72/67/345477267.db2.gz JXIZGPAXNHJQID-YUMQZZPRSA-N -1 3 186.255 0.394 10 0 ACAEHM CO[N-]C(=O)CN1CC[C@H](C)[C@H]1C 306601133 345477333 /nfs/dbraw/zinc/47/73/33/345477333.db2.gz JXIZGPAXNHJQID-JGVFFNPUSA-N -1 3 186.255 0.394 10 0 ACAEHM CO[N-]C(=O)CN1CC[C@@H](C)[C@H]1C 306601132 345477402 /nfs/dbraw/zinc/47/74/02/345477402.db2.gz JXIZGPAXNHJQID-HTQZYQBOSA-N -1 3 186.255 0.394 10 0 ACAEHM CO[N-]C(=O)CN1CC[C@@H](C)[C@@H]1C 306601134 345477439 /nfs/dbraw/zinc/47/74/39/345477439.db2.gz JXIZGPAXNHJQID-SFYZADRCSA-N -1 3 186.255 0.394 10 0 ACAEHM Nc1ccc(F)[n-]c1=O 306607515 345482392 /nfs/dbraw/zinc/48/23/92/345482392.db2.gz UNATZFTYBWRLNK-UHFFFAOYSA-N -1 3 128.106 0.509 10 0 ACAEHM CN(C)CC1=N[C@H](C(=O)[O-])CS1 306609153 345483224 /nfs/dbraw/zinc/48/32/24/345483224.db2.gz XUDUGVMTJSRXOP-YFKPBYRVSA-N -1 3 188.252 0.147 10 0 ACAEHM CN(C)CC1=N[C@@H](C(=O)[O-])CS1 306609152 345483273 /nfs/dbraw/zinc/48/32/73/345483273.db2.gz XUDUGVMTJSRXOP-RXMQYKEDSA-N -1 3 188.252 0.147 10 0 ACAEHM O=c1cc(NCCF)nc[n-]1 306611270 345485598 /nfs/dbraw/zinc/48/55/98/345485598.db2.gz FXQKPYNIPIXGTC-UHFFFAOYSA-N -1 3 157.148 0.564 10 0 ACAEHM COC[C@H](C)Nc1cc(=O)[n-]c(=O)[nH]1 306612215 345486277 /nfs/dbraw/zinc/48/62/77/345486277.db2.gz ICZNSFFEYZEOBQ-YFKPBYRVSA-N -1 3 199.210 0.335 10 0 ACAEHM Cn1ncc(-c2ncccc2[O-])n1 306618947 345491731 /nfs/dbraw/zinc/49/17/31/345491731.db2.gz TYUQOXAPXYFJFY-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Cc1noc([N-]Cc2csnn2)n1 306624002 345495884 /nfs/dbraw/zinc/49/58/84/345495884.db2.gz XFSKTOYNHPAHHF-UHFFFAOYSA-N -1 3 197.223 0.842 10 0 ACAEHM C/C(=C\CN1CCC1)C(=O)[O-] 306625447 345497245 /nfs/dbraw/zinc/49/72/45/345497245.db2.gz GTMVCVVXUAFBAU-XVNBXDOJSA-N -1 3 155.197 0.723 10 0 ACAEHM C[C@H](SC1=NC[C@@H](C)N1)C(=O)[O-] 306628823 345499576 /nfs/dbraw/zinc/49/95/76/345499576.db2.gz JSVGKZLTAODSQW-UHNVWZDZSA-N -1 3 188.252 0.540 10 0 ACAEHM C[C@H]1CN=C(S[C@@H](C)C(=O)[O-])N1 306628826 345499630 /nfs/dbraw/zinc/49/96/30/345499630.db2.gz JSVGKZLTAODSQW-WHFBIAKZSA-N -1 3 188.252 0.540 10 0 ACAEHM C[C@@H]1CN=C(S[C@H](C)C(=O)[O-])N1 306628821 345499760 /nfs/dbraw/zinc/49/97/60/345499760.db2.gz JSVGKZLTAODSQW-RFZPGFLSSA-N -1 3 188.252 0.540 10 0 ACAEHM C[C@H]1CN=C(S[C@H](C)C(=O)[O-])N1 306628819 345499775 /nfs/dbraw/zinc/49/97/75/345499775.db2.gz JSVGKZLTAODSQW-CRCLSJGQSA-N -1 3 188.252 0.540 10 0 ACAEHM O=c1cc(-c2cnccn2)nc[n-]1 306631124 345501641 /nfs/dbraw/zinc/50/16/41/345501641.db2.gz LENMQOIZKWYXJE-UHFFFAOYSA-N -1 3 174.163 0.639 10 0 ACAEHM CN(C)CCn1[n-]cc(Cl)c1=O 306637326 345505563 /nfs/dbraw/zinc/50/55/63/345505563.db2.gz BIVKVQAOEQLOBC-UHFFFAOYSA-N -1 3 189.646 0.804 10 0 ACAEHM CC1(C)CN(/C=C/C(=O)[O-])C[C@H]1O 306643638 345512194 /nfs/dbraw/zinc/51/21/94/345512194.db2.gz XHKSHOITSQSODU-KGGZQZJCSA-N -1 3 185.223 0.287 10 0 ACAEHM CC1(C)CN(/C=C/C(=O)[O-])C[C@@H]1O 306643639 345512329 /nfs/dbraw/zinc/51/23/29/345512329.db2.gz XHKSHOITSQSODU-SDLBARTOSA-N -1 3 185.223 0.287 10 0 ACAEHM Cc1ncc(C(N)=S)c(=O)[n-]1 306659498 345524720 /nfs/dbraw/zinc/52/47/20/345524720.db2.gz LNAFVKIDNCIZRL-UHFFFAOYSA-N -1 3 169.209 0.125 10 0 ACAEHM CC1(C)CC[C@H]1N1CC(=O)[N-]C1=O 306662441 345526483 /nfs/dbraw/zinc/52/64/83/345526483.db2.gz UBPYINUFUJOINM-ZCFIWIBFSA-N -1 3 182.223 0.727 10 0 ACAEHM CC1(C)CC[C@@H]1N1CC(=O)[N-]C1=O 306662440 345526528 /nfs/dbraw/zinc/52/65/28/345526528.db2.gz UBPYINUFUJOINM-LURJTMIESA-N -1 3 182.223 0.727 10 0 ACAEHM O=C(CO)Nc1cc([O-])cc(F)c1 306665383 345528889 /nfs/dbraw/zinc/52/88/89/345528889.db2.gz TYGXBVXIFXQGOL-UHFFFAOYSA-N -1 3 185.154 0.462 10 0 ACAEHM C[C@@H]1C[C@H](O)CN(/C=C/C(=O)[O-])C1 306667348 345530034 /nfs/dbraw/zinc/53/00/34/345530034.db2.gz GORNELWQJJLZNK-TZIBCRCASA-N -1 3 185.223 0.287 10 0 ACAEHM O=C([O-])/C=C/CN1CC=CC1 306673675 345534814 /nfs/dbraw/zinc/53/48/14/345534814.db2.gz OFEBXOHVJYCCCD-ONEGZZNKSA-N -1 3 153.181 0.499 10 0 ACAEHM Clc1n[n-]c(CN2CCC2)n1 306680249 345542337 /nfs/dbraw/zinc/54/23/37/345542337.db2.gz KCOZPJBUEMOTAT-UHFFFAOYSA-N -1 3 172.619 0.664 10 0 ACAEHM O=C(c1ccsn1)c1nc[n-]n1 306692033 345550088 /nfs/dbraw/zinc/55/00/88/345550088.db2.gz RBVSLCXOTSJGTH-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM CC[C@@H](C)O[N-]C(C)=O 306705562 345558957 /nfs/dbraw/zinc/55/89/57/345558957.db2.gz IIVOCTKZLQZSKX-RXMQYKEDSA-N -1 3 131.175 0.853 10 0 ACAEHM CC[C@H](C)O[N-]C(C)=O 306705563 345559053 /nfs/dbraw/zinc/55/90/53/345559053.db2.gz IIVOCTKZLQZSKX-YFKPBYRVSA-N -1 3 131.175 0.853 10 0 ACAEHM CO[N-]C(=O)/C=C/c1cnccn1 306707054 345560776 /nfs/dbraw/zinc/56/07/76/345560776.db2.gz MGBXNBQUXCCFCP-NSCUHMNNSA-N -1 3 179.179 0.167 10 0 ACAEHM CO[N-]C(=O)CC1CCC(=O)CC1 306711590 345564550 /nfs/dbraw/zinc/56/45/50/345564550.db2.gz SDVNOPCXLSMZIS-UHFFFAOYSA-N -1 3 185.223 0.813 10 0 ACAEHM O=c1[n-]nc(CN2CCCC2)s1 306715964 345568310 /nfs/dbraw/zinc/56/83/10/345568310.db2.gz SUFVTONMHFKYGP-UHFFFAOYSA-N -1 3 185.252 0.427 10 0 ACAEHM CCO[N-]C(=O)C1(C)CC1 306716781 345568667 /nfs/dbraw/zinc/56/86/67/345568667.db2.gz GPMGATUYKDYXEJ-UHFFFAOYSA-N -1 3 143.186 0.854 10 0 ACAEHM CC1(C)CN(/C=C/C(=O)[O-])C1 306727149 345577198 /nfs/dbraw/zinc/57/71/98/345577198.db2.gz CFUGWSILSYFYTF-ONEGZZNKSA-N -1 3 155.197 0.927 10 0 ACAEHM Cc1ncc(-c2n[n-]c(=O)s2)n1C 306728298 345577744 /nfs/dbraw/zinc/57/77/44/345577744.db2.gz NLARIXAATQMUPS-UHFFFAOYSA-N -1 3 196.235 0.540 10 0 ACAEHM C[C@H](N1CC(=O)[N-]C1=O)C(F)(F)F 306731504 345580269 /nfs/dbraw/zinc/58/02/69/345580269.db2.gz GLPANLJNBPEKCY-VKHMYHEASA-N -1 3 196.128 0.489 10 0 ACAEHM C[C@@H](N1CC(=O)[N-]C1=O)C(F)(F)F 306731503 345580315 /nfs/dbraw/zinc/58/03/15/345580315.db2.gz GLPANLJNBPEKCY-GSVOUGTGSA-N -1 3 196.128 0.489 10 0 ACAEHM CC(C)c1[n-]n(C[C@@H](C)O)c(=O)c1N 306737693 345584868 /nfs/dbraw/zinc/58/48/68/345584868.db2.gz ZJPJCTZYXBGGFW-ZCFIWIBFSA-N -1 3 199.254 0.675 10 0 ACAEHM CC(C)c1[n-]n(C[C@H](C)O)c(=O)c1N 306737692 345584907 /nfs/dbraw/zinc/58/49/07/345584907.db2.gz ZJPJCTZYXBGGFW-LURJTMIESA-N -1 3 199.254 0.675 10 0 ACAEHM Cc1nc(N2CCCN2)cc(=O)[n-]1 306737993 345584945 /nfs/dbraw/zinc/58/49/45/345584945.db2.gz ABGQOFLKENFRAD-UHFFFAOYSA-N -1 3 180.211 0.205 10 0 ACAEHM C[C@H](c1nc(=O)[n-][nH]1)n1cccc1 306746796 345589124 /nfs/dbraw/zinc/58/91/24/345589124.db2.gz KHNBPCVIFIAEEZ-ZCFIWIBFSA-N -1 3 178.195 0.509 10 0 ACAEHM C[C@H](c1nc(=O)[nH][n-]1)n1cccc1 306746796 345589126 /nfs/dbraw/zinc/58/91/26/345589126.db2.gz KHNBPCVIFIAEEZ-ZCFIWIBFSA-N -1 3 178.195 0.509 10 0 ACAEHM C[C@@H](c1nc(=O)[n-][nH]1)n1cccc1 306746795 345589260 /nfs/dbraw/zinc/58/92/60/345589260.db2.gz KHNBPCVIFIAEEZ-LURJTMIESA-N -1 3 178.195 0.509 10 0 ACAEHM C[C@@H](c1nc(=O)[nH][n-]1)n1cccc1 306746795 345589262 /nfs/dbraw/zinc/58/92/62/345589262.db2.gz KHNBPCVIFIAEEZ-LURJTMIESA-N -1 3 178.195 0.509 10 0 ACAEHM CC[S@@](=O)Nc1ncccc1[O-] 306748831 345590354 /nfs/dbraw/zinc/59/03/54/345590354.db2.gz LKITWYFIXAUDFG-GFCCVEGCSA-N -1 3 186.236 0.883 10 0 ACAEHM CC[S@](=O)Nc1ncccc1[O-] 306748832 345590478 /nfs/dbraw/zinc/59/04/78/345590478.db2.gz LKITWYFIXAUDFG-LBPRGKRZSA-N -1 3 186.236 0.883 10 0 ACAEHM Cn1ncnc1-c1ccc([O-])cn1 306752773 345592056 /nfs/dbraw/zinc/59/20/56/345592056.db2.gz IWEZLERUTCTHFB-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CC(=O)C[N-]C(=O)C(C)(F)F 306769486 345603363 /nfs/dbraw/zinc/60/33/63/345603363.db2.gz AZGSVLPKRIYRBE-UHFFFAOYSA-N -1 3 165.139 0.347 10 0 ACAEHM Cc1cocc1C(=O)c1cnn[n-]1 306769841 345603641 /nfs/dbraw/zinc/60/36/41/345603641.db2.gz BFOFEYSLHOOMLN-UHFFFAOYSA-N -1 3 177.163 0.937 10 0 ACAEHM Cc1cocc1C(=O)c1c[n-]nn1 306769841 345603643 /nfs/dbraw/zinc/60/36/43/345603643.db2.gz BFOFEYSLHOOMLN-UHFFFAOYSA-N -1 3 177.163 0.937 10 0 ACAEHM Cc1cocc1C(=O)c1cn[n-]n1 306769841 345603646 /nfs/dbraw/zinc/60/36/46/345603646.db2.gz BFOFEYSLHOOMLN-UHFFFAOYSA-N -1 3 177.163 0.937 10 0 ACAEHM C[S@@](=O)Nc1ncccc1[O-] 306772294 345605080 /nfs/dbraw/zinc/60/50/80/345605080.db2.gz DDCBEHBAQAZNJG-LLVKDONJSA-N -1 3 172.209 0.493 10 0 ACAEHM C[S@](=O)Nc1ncccc1[O-] 306772295 345605394 /nfs/dbraw/zinc/60/53/94/345605394.db2.gz DDCBEHBAQAZNJG-NSHDSACASA-N -1 3 172.209 0.493 10 0 ACAEHM CC1(C(=O)[O-])CN(C2CC2)C1 306774987 345606330 /nfs/dbraw/zinc/60/63/30/345606330.db2.gz KRGVXZOGYLGNBZ-UHFFFAOYSA-N -1 3 155.197 0.555 10 0 ACAEHM Cc1c(N)ccnc1CC(=O)[O-] 306775229 345606963 /nfs/dbraw/zinc/60/69/63/345606963.db2.gz LFANQTBBWDWLNX-UHFFFAOYSA-N -1 3 166.180 0.599 10 0 ACAEHM C[C@H]1CC[C@@H]1N1CC(=O)[N-]C1=O 306776251 345607288 /nfs/dbraw/zinc/60/72/88/345607288.db2.gz YIUVGRPTVGMMGV-WDSKDSINSA-N -1 3 168.196 0.337 10 0 ACAEHM C[C@@H]1CC[C@@H]1N1CC(=O)[N-]C1=O 306776250 345607323 /nfs/dbraw/zinc/60/73/23/345607323.db2.gz YIUVGRPTVGMMGV-RITPCOANSA-N -1 3 168.196 0.337 10 0 ACAEHM C[C@@H]1CC[C@H]1N1CC(=O)[N-]C1=O 306776249 345607371 /nfs/dbraw/zinc/60/73/71/345607371.db2.gz YIUVGRPTVGMMGV-PHDIDXHHSA-N -1 3 168.196 0.337 10 0 ACAEHM C[C@H]1CC[C@H]1N1CC(=O)[N-]C1=O 306776248 345607413 /nfs/dbraw/zinc/60/74/13/345607413.db2.gz YIUVGRPTVGMMGV-NTSWFWBYSA-N -1 3 168.196 0.337 10 0 ACAEHM CCc1nc(CO)cc(=O)[n-]1 306781952 345610998 /nfs/dbraw/zinc/61/09/98/345610998.db2.gz FLMNRAZWFNAPTR-UHFFFAOYSA-N -1 3 154.169 0.237 10 0 ACAEHM CC1(C)CC(N[C@@H]2CO[N-]C2=O)C1 306791556 345617389 /nfs/dbraw/zinc/61/73/89/345617389.db2.gz YBZYNWAQNLJOGA-SSDOTTSWSA-N -1 3 184.239 0.195 10 0 ACAEHM CC1(C)CC(N[C@H]2CO[N-]C2=O)C1 306791557 345617499 /nfs/dbraw/zinc/61/74/99/345617499.db2.gz YBZYNWAQNLJOGA-ZETCQYMHSA-N -1 3 184.239 0.195 10 0 ACAEHM [O-]c1ccc(CN2CC(F)C2)nc1 306805456 345626111 /nfs/dbraw/zinc/62/61/11/345626111.db2.gz ALHYTHXAVGNKOH-UHFFFAOYSA-N -1 3 182.198 0.941 10 0 ACAEHM CCN1CC(Nc2cc(=O)[n-]cn2)C1 306809078 345628532 /nfs/dbraw/zinc/62/85/32/345628532.db2.gz QYAMCZIIPOCAJG-UHFFFAOYSA-N -1 3 194.238 0.298 10 0 ACAEHM O=C1C=C([O-])CC(C2(O)CC2)C1 306816799 345633620 /nfs/dbraw/zinc/63/36/20/345633620.db2.gz BYDTVCQTROJOKS-UHFFFAOYSA-N -1 3 168.192 0.450 10 0 ACAEHM COc1cnc([C@H](N)C2CC2)[n-]c1=O 306819911 345634883 /nfs/dbraw/zinc/63/48/83/345634883.db2.gz LYYKPOUIPBEFSI-SSDOTTSWSA-N -1 3 195.222 0.601 10 0 ACAEHM COc1cnc([C@@H](N)C2CC2)[n-]c1=O 306819913 345634977 /nfs/dbraw/zinc/63/49/77/345634977.db2.gz LYYKPOUIPBEFSI-ZETCQYMHSA-N -1 3 195.222 0.601 10 0 ACAEHM CC(=O)[N-]OCc1cnc(C)cn1 306821816 345636500 /nfs/dbraw/zinc/63/65/00/345636500.db2.gz LCHFNONFMGXBIP-UHFFFAOYSA-N -1 3 181.195 0.353 10 0 ACAEHM Cn1ncc(C([O-])=Cc2ccco2)n1 306824438 345638883 /nfs/dbraw/zinc/63/88/83/345638883.db2.gz UCVWJSKHRWYYQY-UHFFFAOYSA-N -1 3 191.190 0.834 10 0 ACAEHM CN1CC(C[N-]C(=O)C(F)(F)F)C1 306829622 345643436 /nfs/dbraw/zinc/64/34/36/345643436.db2.gz KDBZUZROARLKRB-UHFFFAOYSA-N -1 3 196.172 0.227 10 0 ACAEHM CC1(C(=O)[O-])CN(C2CSC2)C1 306836833 345647633 /nfs/dbraw/zinc/64/76/33/345647633.db2.gz UNKQDQJIKKDFPA-UHFFFAOYSA-N -1 3 187.264 0.508 10 0 ACAEHM CCN1CC[C@H](n2nn[n-]c2=S)C1 306837158 345648441 /nfs/dbraw/zinc/64/84/41/345648441.db2.gz VKXFYNASMBUILY-LURJTMIESA-N -1 3 199.283 0.229 10 0 ACAEHM CCN1CC[C@@H](n2nn[n-]c2=S)C1 306837159 345648472 /nfs/dbraw/zinc/64/84/72/345648472.db2.gz VKXFYNASMBUILY-ZCFIWIBFSA-N -1 3 199.283 0.229 10 0 ACAEHM C[C@@H]1COCCN(/C=C/C(=O)[O-])C1 306842772 345651600 /nfs/dbraw/zinc/65/16/00/345651600.db2.gz CEXQEFRAGRTGMN-SGJFDWMWSA-N -1 3 185.223 0.553 10 0 ACAEHM C[C@H]1COCCN(/C=C/C(=O)[O-])C1 306842773 345651686 /nfs/dbraw/zinc/65/16/86/345651686.db2.gz CEXQEFRAGRTGMN-UFUPEUMYSA-N -1 3 185.223 0.553 10 0 ACAEHM C[C@H](O)[C@H](C)Nc1cc(=O)[n-]cn1 306844759 345652963 /nfs/dbraw/zinc/65/29/63/345652963.db2.gz HRNSVLKMZHIRNB-WDSKDSINSA-N -1 3 183.211 0.363 10 0 ACAEHM C[C@H](O)[C@@H](C)Nc1cc(=O)[n-]cn1 306844758 345652977 /nfs/dbraw/zinc/65/29/77/345652977.db2.gz HRNSVLKMZHIRNB-RITPCOANSA-N -1 3 183.211 0.363 10 0 ACAEHM C[C@H](Nc1cc(=O)[n-]cn1)[C@@H](C)O 306844756 345653041 /nfs/dbraw/zinc/65/30/41/345653041.db2.gz HRNSVLKMZHIRNB-NTSWFWBYSA-N -1 3 183.211 0.363 10 0 ACAEHM C[C@@H](O)[C@@H](C)Nc1cc(=O)[n-]cn1 306844757 345653123 /nfs/dbraw/zinc/65/31/23/345653123.db2.gz HRNSVLKMZHIRNB-PHDIDXHHSA-N -1 3 183.211 0.363 10 0 ACAEHM CC1CN(C/C=C/C(=O)[O-])C1 306848773 345655676 /nfs/dbraw/zinc/65/56/76/345655676.db2.gz MEGAFCCYCGKPOX-NSCUHMNNSA-N -1 3 155.197 0.579 10 0 ACAEHM Cc1nc(C(=O)c2nc[n-]n2)cs1 306854307 345659058 /nfs/dbraw/zinc/65/90/58/345659058.db2.gz UUFZTEGZPSDJSY-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM CCn1[n-]c(C)c(F)c1=O 306860050 345663672 /nfs/dbraw/zinc/66/36/72/345663672.db2.gz DJKOKRGBYNFFGU-YFKPBYRVSA-N -1 3 144.149 0.563 10 0 ACAEHM CCn1[n-]c(C)c(F)c1=O 306860049 345663690 /nfs/dbraw/zinc/66/36/90/345663690.db2.gz DJKOKRGBYNFFGU-RXMQYKEDSA-N -1 3 144.149 0.563 10 0 ACAEHM O=C(c1cnc[n-]c1=O)N1CCC1 306887155 345683284 /nfs/dbraw/zinc/68/32/84/345683284.db2.gz UBWIFDDZUWEVEL-UHFFFAOYSA-N -1 3 179.179 0.028 10 0 ACAEHM CO[N-]C(=O)/C=C/c1nc(C)co1 306886809 345683482 /nfs/dbraw/zinc/68/34/82/345683482.db2.gz SXXCAHPVURIASF-ONEGZZNKSA-N -1 3 182.179 0.674 10 0 ACAEHM CC(C)N1CC[C@H](N/C=C/C(=O)[O-])C1 306888461 345685293 /nfs/dbraw/zinc/68/52/93/345685293.db2.gz WBOVCIZEFMIQRC-SGRBOOSSSA-N -1 3 198.266 0.657 10 0 ACAEHM CC(C)N1CC[C@@H](N/C=C/C(=O)[O-])C1 306888460 345685361 /nfs/dbraw/zinc/68/53/61/345685361.db2.gz WBOVCIZEFMIQRC-HYYFJVDXSA-N -1 3 198.266 0.657 10 0 ACAEHM NC(=O)Cc1cccc([O-])c1F 306889876 345686629 /nfs/dbraw/zinc/68/66/29/345686629.db2.gz YAAPZVREJVZTRT-UHFFFAOYSA-N -1 3 169.155 0.559 10 0 ACAEHM Cc1ccc([O-])c(N[S@](C)=O)n1 306891483 345687603 /nfs/dbraw/zinc/68/76/03/345687603.db2.gz GDBGEQHMORWRRN-LBPRGKRZSA-N -1 3 186.236 0.801 10 0 ACAEHM Cc1ccc([O-])c(N[S@@](C)=O)n1 306891482 345687934 /nfs/dbraw/zinc/68/79/34/345687934.db2.gz GDBGEQHMORWRRN-GFCCVEGCSA-N -1 3 186.236 0.801 10 0 ACAEHM Cc1ccoc1CN1CC(=O)[N-]C1=O 306910528 345694795 /nfs/dbraw/zinc/69/47/95/345694795.db2.gz ISRDQJUAWPFLOE-UHFFFAOYSA-N -1 3 194.190 0.640 10 0 ACAEHM O=c1cccc2n(NCCO)[n-]cc1-2 306922458 345700320 /nfs/dbraw/zinc/70/03/20/345700320.db2.gz VJNQXHGDPWFAIM-UHFFFAOYSA-N -1 3 193.206 0.278 10 0 ACAEHM [O-]c1cccc2c1cnn2NCCO 306922458 345700325 /nfs/dbraw/zinc/70/03/25/345700325.db2.gz VJNQXHGDPWFAIM-UHFFFAOYSA-N -1 3 193.206 0.278 10 0 ACAEHM C[C@@H]1[C@@H](N2CC(=O)[N-]C2=O)C[C@H]1C 306940912 345709301 /nfs/dbraw/zinc/70/93/01/345709301.db2.gz QDTRFEVINPGUJB-VQVTYTSYSA-N -1 3 182.223 0.583 10 0 ACAEHM C[C@@H]1C[C@H](N2CC(=O)[N-]C2=O)[C@@H]1C 306940911 345709328 /nfs/dbraw/zinc/70/93/28/345709328.db2.gz QDTRFEVINPGUJB-QYNIQEEDSA-N -1 3 182.223 0.583 10 0 ACAEHM C[C@@H]1C[C@@H](N2CC(=O)[N-]C2=O)[C@@H]1C 306940910 345709351 /nfs/dbraw/zinc/70/93/51/345709351.db2.gz QDTRFEVINPGUJB-FSDSQADBSA-N -1 3 182.223 0.583 10 0 ACAEHM C[C@H]1[C@H](C)C[C@H]1N1CC(=O)[N-]C1=O 306940909 345709663 /nfs/dbraw/zinc/70/96/63/345709663.db2.gz QDTRFEVINPGUJB-DSYKOEDSSA-N -1 3 182.223 0.583 10 0 ACAEHM C[C@@H]1COCCCN1/C=C/C(=O)[O-] 306944468 345711241 /nfs/dbraw/zinc/71/12/41/345711241.db2.gz JPBVINLVBMUEFT-RYEJSQLPSA-N -1 3 185.223 0.696 10 0 ACAEHM C[C@H]1COCCCN1/C=C/C(=O)[O-] 306944469 345711493 /nfs/dbraw/zinc/71/14/93/345711493.db2.gz JPBVINLVBMUEFT-WGAJWPLOSA-N -1 3 185.223 0.696 10 0 ACAEHM [O-]c1csc(CO)n1 306951598 345715667 /nfs/dbraw/zinc/71/56/67/345715667.db2.gz GTOSBZPJDWXPEA-UHFFFAOYSA-N -1 3 131.156 0.341 10 0 ACAEHM O=C1C=C([O-])CC(c2csnn2)C1 306959778 345719678 /nfs/dbraw/zinc/71/96/78/345719678.db2.gz AEGPVIKKXMZQFP-UHFFFAOYSA-N -1 3 196.231 0.944 10 0 ACAEHM C[C@@H]1C[C@@H](O)CN(/C=C/C(=O)[O-])C1 306980408 345731876 /nfs/dbraw/zinc/73/18/76/345731876.db2.gz GORNELWQJJLZNK-YEMZYZDBSA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@H]1C[C@@H](O)CN(/C=C/C(=O)[O-])C1 306980405 345731902 /nfs/dbraw/zinc/73/19/02/345731902.db2.gz GORNELWQJJLZNK-RIAPOHOLSA-N -1 3 185.223 0.287 10 0 ACAEHM C[C@H]1C[C@H](O)CN(/C=C/C(=O)[O-])C1 306980403 345731979 /nfs/dbraw/zinc/73/19/79/345731979.db2.gz GORNELWQJJLZNK-HZIBQTDNSA-N -1 3 185.223 0.287 10 0 ACAEHM Cc1noc([N-]Cc2cocn2)n1 306981605 345732531 /nfs/dbraw/zinc/73/25/31/345732531.db2.gz IABAZIJMTWCGFN-UHFFFAOYSA-N -1 3 180.167 0.978 10 0 ACAEHM O=C(c1cnn[n-]1)c1ccns1 306982825 345733679 /nfs/dbraw/zinc/73/36/79/345733679.db2.gz JZTINVAMKDYWMI-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1c[n-]nn1)c1ccns1 306982825 345733683 /nfs/dbraw/zinc/73/36/83/345733683.db2.gz JZTINVAMKDYWMI-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1cn[n-]n1)c1ccns1 306982825 345733686 /nfs/dbraw/zinc/73/36/86/345733686.db2.gz JZTINVAMKDYWMI-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM Cn1ncnc1-c1ccc(=S)[n-]n1 306986837 345736000 /nfs/dbraw/zinc/73/60/00/345736000.db2.gz PKJJMGMTBUCCRE-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM CN(C)C1CN(c2nc([O-])cs2)C1 306995863 345740914 /nfs/dbraw/zinc/74/09/14/345740914.db2.gz RETZSUDWCXSVTQ-UHFFFAOYSA-N -1 3 199.279 0.599 10 0 ACAEHM O=c1cc(Cl)[n-]c(=O)n1CCF 306999912 345743269 /nfs/dbraw/zinc/74/32/69/345743269.db2.gz DFCOPUBGGYXTGP-UHFFFAOYSA-N -1 3 192.577 0.572 10 0 ACAEHM O=c1[n-]c(CNC2CCCCC2)n[nH]1 307001842 345744381 /nfs/dbraw/zinc/74/43/81/345744381.db2.gz CCJSFOLKPMZOTF-UHFFFAOYSA-N -1 3 196.254 0.520 10 0 ACAEHM CONCc1nc(C)cc(=O)[n-]1 307004041 345746363 /nfs/dbraw/zinc/74/63/63/345746363.db2.gz DOHDPWYBLXURRT-UHFFFAOYSA-N -1 3 169.184 0.142 10 0 ACAEHM C[C@@H](C(F)F)N1CC(=O)[N-]C1=O 307011930 345751722 /nfs/dbraw/zinc/75/17/22/345751722.db2.gz KKOPQMHTIIADLI-VKHMYHEASA-N -1 3 178.138 0.192 10 0 ACAEHM CSCc1nc2c[nH]nc2c(=O)[n-]1 307022970 345759873 /nfs/dbraw/zinc/75/98/73/345759873.db2.gz VBPFALJAUYCSOF-UHFFFAOYSA-N -1 3 196.235 0.922 10 0 ACAEHM CN1CC=C(CN/C=C/C(=O)[O-])CC1 307023667 345760583 /nfs/dbraw/zinc/76/05/83/345760583.db2.gz VPSVTJMHSGRBQQ-GORDUTHDSA-N -1 3 196.250 0.436 10 0 ACAEHM C[C@@H](NC(=O)c1c[n-]nn1)C(F)F 307024693 345760935 /nfs/dbraw/zinc/76/09/35/345760935.db2.gz WMKQMQDZEJFWMM-GSVOUGTGSA-N -1 3 190.153 0.188 10 0 ACAEHM C[C@@H](NC(=O)c1cnn[n-]1)C(F)F 307024693 345760938 /nfs/dbraw/zinc/76/09/38/345760938.db2.gz WMKQMQDZEJFWMM-GSVOUGTGSA-N -1 3 190.153 0.188 10 0 ACAEHM C[C@@H](NC(=O)c1cn[n-]n1)C(F)F 307024693 345760940 /nfs/dbraw/zinc/76/09/40/345760940.db2.gz WMKQMQDZEJFWMM-GSVOUGTGSA-N -1 3 190.153 0.188 10 0 ACAEHM C[C@H](NC(=O)c1cnn[n-]1)C(F)F 307024694 345761104 /nfs/dbraw/zinc/76/11/04/345761104.db2.gz WMKQMQDZEJFWMM-VKHMYHEASA-N -1 3 190.153 0.188 10 0 ACAEHM C[C@H](NC(=O)c1cn[n-]n1)C(F)F 307024694 345761109 /nfs/dbraw/zinc/76/11/09/345761109.db2.gz WMKQMQDZEJFWMM-VKHMYHEASA-N -1 3 190.153 0.188 10 0 ACAEHM CC1([C@@H]2NC(=O)[N-]C2=O)CCCC1 307029558 345765693 /nfs/dbraw/zinc/76/56/93/345765693.db2.gz MJQXGHLMGYZGPK-ZCFIWIBFSA-N -1 3 182.223 0.775 10 0 ACAEHM CC1([C@H]2NC(=O)[N-]C2=O)CCCC1 307029557 345765698 /nfs/dbraw/zinc/76/56/98/345765698.db2.gz MJQXGHLMGYZGPK-LURJTMIESA-N -1 3 182.223 0.775 10 0 ACAEHM NN=c1s[n-]nc1CN1CCC1 307030574 345766222 /nfs/dbraw/zinc/76/62/22/345766222.db2.gz NSSRIGDAQAAIQK-UHFFFAOYSA-N -1 3 185.256 0.029 10 0 ACAEHM CCON=C([O-])Nc1cc(C)[nH]n1 307034122 345767963 /nfs/dbraw/zinc/76/79/63/345767963.db2.gz MLPDTKPNABSDQO-UHFFFAOYSA-N -1 3 184.199 0.791 10 0 ACAEHM CCO[N-]C(=O)Nc1cc(C)[nH]n1 307034122 345767965 /nfs/dbraw/zinc/76/79/65/345767965.db2.gz MLPDTKPNABSDQO-UHFFFAOYSA-N -1 3 184.199 0.791 10 0 ACAEHM Cn1ccnc1-c1csc(=NN)[n-]1 307035648 345768856 /nfs/dbraw/zinc/76/88/56/345768856.db2.gz NTUVGUZMBAZVQW-UHFFFAOYSA-N -1 3 195.251 0.829 10 0 ACAEHM Nc1cc(=O)[n-]c(CN2CCCC2)n1 307051021 345779505 /nfs/dbraw/zinc/77/95/05/345779505.db2.gz RXKHORMPBZHBQP-UHFFFAOYSA-N -1 3 194.238 0.360 10 0 ACAEHM CC1(C)CC[C@@H]1N[C@H]1CO[N-]C1=O 307054671 345781979 /nfs/dbraw/zinc/78/19/79/345781979.db2.gz XUSMIEMNIYYQMA-BQBZGAKWSA-N -1 3 184.239 0.195 10 0 ACAEHM CC1(C)CC[C@@H]1N[C@@H]1CO[N-]C1=O 307054675 345782052 /nfs/dbraw/zinc/78/20/52/345782052.db2.gz XUSMIEMNIYYQMA-RQJHMYQMSA-N -1 3 184.239 0.195 10 0 ACAEHM CC1(C)CC[C@H]1N[C@H]1CO[N-]C1=O 307054672 345782079 /nfs/dbraw/zinc/78/20/79/345782079.db2.gz XUSMIEMNIYYQMA-NKWVEPMBSA-N -1 3 184.239 0.195 10 0 ACAEHM CC1(C)CC[C@H]1N[C@@H]1CO[N-]C1=O 307054674 345782138 /nfs/dbraw/zinc/78/21/38/345782138.db2.gz XUSMIEMNIYYQMA-RNFRBKRXSA-N -1 3 184.239 0.195 10 0 ACAEHM C/C=C/CNc1nc[n-]c(=O)c1N 307058116 345783777 /nfs/dbraw/zinc/78/37/77/345783777.db2.gz AYJUKBQSGYIYEO-NSCUHMNNSA-N -1 3 180.211 0.752 10 0 ACAEHM Cc1c[nH]nc1-c1nn(C)c(=S)[n-]1 307062074 345787305 /nfs/dbraw/zinc/78/73/05/345787305.db2.gz MBDYJDVTQXCBJE-UHFFFAOYSA-N -1 3 195.251 0.802 10 0 ACAEHM C[C@H]1[C@H](O)CCCN1/C=C/C(=O)[O-] 307065362 345789151 /nfs/dbraw/zinc/78/91/51/345789151.db2.gz IUBJSRFOADBPQD-VJYOWIMYSA-N -1 3 185.223 0.430 10 0 ACAEHM C[C@H]1[C@@H](O)CCCN1/C=C/C(=O)[O-] 307065343 345789270 /nfs/dbraw/zinc/78/92/70/345789270.db2.gz IUBJSRFOADBPQD-ICLDZVTRSA-N -1 3 185.223 0.430 10 0 ACAEHM C[C@@H]1[C@@H](O)CCCN1/C=C/C(=O)[O-] 307065353 345789283 /nfs/dbraw/zinc/78/92/83/345789283.db2.gz IUBJSRFOADBPQD-SLQBNDFVSA-N -1 3 185.223 0.430 10 0 ACAEHM C[C@@H]1[C@H](O)CCCN1/C=C/C(=O)[O-] 307065332 345789294 /nfs/dbraw/zinc/78/92/94/345789294.db2.gz IUBJSRFOADBPQD-CTDODENGSA-N -1 3 185.223 0.430 10 0 ACAEHM CC1(C)CC(NC(=O)c2c[n-]nn2)C1 307074840 345795146 /nfs/dbraw/zinc/79/51/46/345795146.db2.gz KDPNMIKDZULVQW-UHFFFAOYSA-N -1 3 194.238 0.723 10 0 ACAEHM CC1(C)CC(NC(=O)c2cnn[n-]2)C1 307074840 345795149 /nfs/dbraw/zinc/79/51/49/345795149.db2.gz KDPNMIKDZULVQW-UHFFFAOYSA-N -1 3 194.238 0.723 10 0 ACAEHM CC1(C)CC(NC(=O)c2cn[n-]n2)C1 307074840 345795150 /nfs/dbraw/zinc/79/51/50/345795150.db2.gz KDPNMIKDZULVQW-UHFFFAOYSA-N -1 3 194.238 0.723 10 0 ACAEHM C[C@H]1CN(C)CC/C1=C\C(=O)[O-] 307076367 345795714 /nfs/dbraw/zinc/79/57/14/345795714.db2.gz LLASWFHWEACAQH-QAZRXNLGSA-N -1 3 169.224 0.969 10 0 ACAEHM C[C@@H]1CN(C)CC/C1=C\C(=O)[O-] 307076366 345795764 /nfs/dbraw/zinc/79/57/64/345795764.db2.gz LLASWFHWEACAQH-KBUNYLKBSA-N -1 3 169.224 0.969 10 0 ACAEHM NN=c1[n-]c(-c2ccncn2)cs1 307076635 345796718 /nfs/dbraw/zinc/79/67/18/345796718.db2.gz OWAZRFOHVDWNAN-UHFFFAOYSA-N -1 3 193.235 0.886 10 0 ACAEHM CN(C)C(C)(C)c1nccc(=O)[n-]1 307082400 345799401 /nfs/dbraw/zinc/79/94/01/345799401.db2.gz AULMNENJENWBOD-UHFFFAOYSA-N -1 3 181.239 0.979 10 0 ACAEHM CN(C)c1nc(C=O)cc(=O)[n-]1 307094576 345806665 /nfs/dbraw/zinc/80/66/65/345806665.db2.gz FHNKPLWZZCRSQM-UHFFFAOYSA-N -1 3 167.168 0.061 10 0 ACAEHM CC1(C)CCN1Cc1n[n-]c(=O)s1 307106141 345813105 /nfs/dbraw/zinc/81/31/05/345813105.db2.gz DQVZBHYAXOAIHB-UHFFFAOYSA-N -1 3 199.279 0.816 10 0 ACAEHM C[C@@H]1C[C@@H](C)N1Cc1nc(=O)[n-][nH]1 307118954 345820180 /nfs/dbraw/zinc/82/01/80/345820180.db2.gz RGIXFYQPYNZZES-PHDIDXHHSA-N -1 3 182.227 0.081 10 0 ACAEHM C[C@H]1C[C@H](C)N1Cc1nc(=O)[n-][nH]1 307118955 345820263 /nfs/dbraw/zinc/82/02/63/345820263.db2.gz RGIXFYQPYNZZES-WDSKDSINSA-N -1 3 182.227 0.081 10 0 ACAEHM C[C@H]1C[C@@H](C)N1Cc1nc(=O)[n-][nH]1 307118953 345820318 /nfs/dbraw/zinc/82/03/18/345820318.db2.gz RGIXFYQPYNZZES-OLQVQODUSA-N -1 3 182.227 0.081 10 0 ACAEHM C[C@H]([C@H]1NC(=O)[N-]C1=O)C(C)(C)C 307126731 345824650 /nfs/dbraw/zinc/82/46/50/345824650.db2.gz VCSVYSHZLLHXTQ-PHDIDXHHSA-N -1 3 184.239 0.877 10 0 ACAEHM c1c[nH]c(C[N-]c2nnco2)n1 307125656 345824218 /nfs/dbraw/zinc/82/42/18/345824218.db2.gz CDSQWJHZDRMXQD-UHFFFAOYSA-N -1 3 165.156 0.405 10 0 ACAEHM C[C@H]([C@@H]1NC(=O)[N-]C1=O)C(C)(C)C 307126733 345824844 /nfs/dbraw/zinc/82/48/44/345824844.db2.gz VCSVYSHZLLHXTQ-RITPCOANSA-N -1 3 184.239 0.877 10 0 ACAEHM C[C@@H]([C@H]1NC(=O)[N-]C1=O)C(C)(C)C 307126729 345824912 /nfs/dbraw/zinc/82/49/12/345824912.db2.gz VCSVYSHZLLHXTQ-NTSWFWBYSA-N -1 3 184.239 0.877 10 0 ACAEHM C[C@@H]([C@@H]1NC(=O)[N-]C1=O)C(C)(C)C 307126735 345825043 /nfs/dbraw/zinc/82/50/43/345825043.db2.gz VCSVYSHZLLHXTQ-WDSKDSINSA-N -1 3 184.239 0.877 10 0 ACAEHM C[N-]C(=O)C(F)(F)Br 307128689 345825893 /nfs/dbraw/zinc/82/58/93/345825893.db2.gz XKYLQBUPFXEJSY-UHFFFAOYSA-N -1 3 187.971 0.720 10 0 ACAEHM Cn1cc(-c2ncccc2[O-])nn1 307128841 345826046 /nfs/dbraw/zinc/82/60/46/345826046.db2.gz JSZKHEVLDINWFG-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Cc1cnc([C@H]2NC(=O)[N-]C2=O)s1 307131443 345828014 /nfs/dbraw/zinc/82/80/14/345828014.db2.gz GLGQPVUWRHUTHB-BYPYZUCNSA-N -1 3 197.219 0.332 10 0 ACAEHM Cc1cnc([C@@H]2NC(=O)[N-]C2=O)s1 307131444 345828108 /nfs/dbraw/zinc/82/81/08/345828108.db2.gz GLGQPVUWRHUTHB-SCSAIBSYSA-N -1 3 197.219 0.332 10 0 ACAEHM C[C@@H]1CC[C@H]1n1c(=O)[n-][nH]c1=S 307143437 345836866 /nfs/dbraw/zinc/83/68/66/345836866.db2.gz KWLVSOFFHYIZTP-RFZPGFLSSA-N -1 3 185.252 0.831 10 0 ACAEHM C[C@H]1CC[C@@H]1n1c(=O)[n-][nH]c1=S 307143439 345837037 /nfs/dbraw/zinc/83/70/37/345837037.db2.gz KWLVSOFFHYIZTP-WHFBIAKZSA-N -1 3 185.252 0.831 10 0 ACAEHM C[C@@H]1CC[C@@H]1n1c(=O)[n-][nH]c1=S 307143438 345837101 /nfs/dbraw/zinc/83/71/01/345837101.db2.gz KWLVSOFFHYIZTP-UHNVWZDZSA-N -1 3 185.252 0.831 10 0 ACAEHM C[C@H]1CC[C@H]1n1c(=O)[n-][nH]c1=S 307143435 345837139 /nfs/dbraw/zinc/83/71/39/345837139.db2.gz KWLVSOFFHYIZTP-CRCLSJGQSA-N -1 3 185.252 0.831 10 0 ACAEHM Cc1cc([C@@H]2NC(=O)[N-]C2=O)cs1 307151197 345843549 /nfs/dbraw/zinc/84/35/49/345843549.db2.gz VKXGIEGLUYJZPP-LURJTMIESA-N -1 3 196.231 0.937 10 0 ACAEHM Cc1cc([C@H]2NC(=O)[N-]C2=O)cs1 307151198 345843646 /nfs/dbraw/zinc/84/36/46/345843646.db2.gz VKXGIEGLUYJZPP-ZCFIWIBFSA-N -1 3 196.231 0.937 10 0 ACAEHM C[C@@H]1NC[C@H](CC(=O)[O-])O[C@H]1C 307152415 345844945 /nfs/dbraw/zinc/84/49/45/345844945.db2.gz YDBDPJWNUBEKQM-ACZMJKKPSA-N -1 3 173.212 0.227 10 0 ACAEHM C[C@@H]1NC[C@@H](CC(=O)[O-])O[C@H]1C 307152416 345845088 /nfs/dbraw/zinc/84/50/88/345845088.db2.gz YDBDPJWNUBEKQM-LYFYHCNISA-N -1 3 173.212 0.227 10 0 ACAEHM C[C@@H]1NC[C@H](CC(=O)[O-])O[C@@H]1C 307152418 345845117 /nfs/dbraw/zinc/84/51/17/345845117.db2.gz YDBDPJWNUBEKQM-XVMARJQXSA-N -1 3 173.212 0.227 10 0 ACAEHM C[C@@H]1NC[C@@H](CC(=O)[O-])O[C@@H]1C 307152417 345845303 /nfs/dbraw/zinc/84/53/03/345845303.db2.gz YDBDPJWNUBEKQM-RRKCRQDMSA-N -1 3 173.212 0.227 10 0 ACAEHM O=C([O-])CCN1CCC[C@H]2COC[C@H]21 307167810 345860516 /nfs/dbraw/zinc/86/05/16/345860516.db2.gz SOYFKKQGZRYCNZ-DTWKUNHWSA-N -1 3 199.250 0.572 10 0 ACAEHM Cc1ccc([O-])cc1C(=O)NC#N 307182353 345870853 /nfs/dbraw/zinc/87/08/53/345870853.db2.gz UNIBEWUIEYXQFC-UHFFFAOYSA-N -1 3 176.175 0.912 10 0 ACAEHM COC(C)(C)c1oc(=O)[n-]c1N 307182994 345871884 /nfs/dbraw/zinc/87/18/84/345871884.db2.gz WWDFUGADWJAKRJ-SCSAIBSYSA-N -1 3 172.184 0.287 10 0 ACAEHM COC(C)(C)c1oc(=O)[n-]c1N 307182993 345871897 /nfs/dbraw/zinc/87/18/97/345871897.db2.gz WWDFUGADWJAKRJ-BYPYZUCNSA-N -1 3 172.184 0.287 10 0 ACAEHM Cn1ncnc1-c1ncccc1[O-] 307185478 345873820 /nfs/dbraw/zinc/87/38/20/345873820.db2.gz SBYWINDKJRMDLD-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM O=C(c1c[n-]nn1)C(F)F 307187919 345874953 /nfs/dbraw/zinc/87/49/53/345874953.db2.gz ANRVIESVWVIIBQ-UHFFFAOYSA-N -1 3 147.084 0.253 10 0 ACAEHM Cn1cc(-c2n[n-]c(=S)o2)nn1 307190921 345876749 /nfs/dbraw/zinc/87/67/49/345876749.db2.gz KAXVNAAAYPXBHI-UHFFFAOYSA-N -1 3 183.196 0.154 10 0 ACAEHM CC(C)(C)c1nc(CO)cc(=O)[n-]1 307198103 345883847 /nfs/dbraw/zinc/88/38/47/345883847.db2.gz UJKCCROPOUFEHW-UHFFFAOYSA-N -1 3 182.223 0.972 10 0 ACAEHM O=c1[n-][nH]c(=S)n1[C@H]1C[C@@H]2C[C@@H]2C1 307203971 345887869 /nfs/dbraw/zinc/88/78/69/345887869.db2.gz FYFOUTRZITUJLD-FPFOFBBKSA-N -1 3 197.263 0.831 10 0 ACAEHM c1nc(-c2nnc(C3CC3)o2)n[n-]1 307225012 345903370 /nfs/dbraw/zinc/90/33/70/345903370.db2.gz UBEGFYFQCFBCMW-UHFFFAOYSA-N -1 3 177.167 0.732 10 0 ACAEHM O=c1ccnc(CN2CCC2)[n-]1 307229614 345906582 /nfs/dbraw/zinc/90/65/82/345906582.db2.gz BBVRXUHHXDYCON-UHFFFAOYSA-N -1 3 165.196 0.388 10 0 ACAEHM Cc1nnsc1C1OC(=O)[N-]C1=O 307232115 345908931 /nfs/dbraw/zinc/90/89/31/345908931.db2.gz LHHCOJOQDOCYFE-VKHMYHEASA-N -1 3 199.191 0.154 10 0 ACAEHM Cc1nnsc1C1OC(=O)[N-]C1=O 307232104 345908991 /nfs/dbraw/zinc/90/89/91/345908991.db2.gz LHHCOJOQDOCYFE-GSVOUGTGSA-N -1 3 199.191 0.154 10 0 ACAEHM CC1(C(=O)[O-])CN([C@H]2CCOC2)C1 307233318 345910279 /nfs/dbraw/zinc/91/02/79/345910279.db2.gz CMZMUDKNBKHGFG-ZETCQYMHSA-N -1 3 185.223 0.182 10 0 ACAEHM CC1(C(=O)[O-])CN([C@@H]2CCOC2)C1 307233317 345910460 /nfs/dbraw/zinc/91/04/60/345910460.db2.gz CMZMUDKNBKHGFG-SSDOTTSWSA-N -1 3 185.223 0.182 10 0 ACAEHM Cn1cnnc1-c1ncccc1[O-] 307235062 345911698 /nfs/dbraw/zinc/91/16/98/345911698.db2.gz FLFVBCVCAXVDCA-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CC1(C)OCc2cnc(=NN)[n-]c21 307241625 345916514 /nfs/dbraw/zinc/91/65/14/345916514.db2.gz RLQDOKJDVBBKDZ-UHFFFAOYSA-N -1 3 180.211 0.528 10 0 ACAEHM CSCc1nc2[nH]cnc2c(=O)[n-]1 307245702 345919229 /nfs/dbraw/zinc/91/92/29/345919229.db2.gz WJRAQTGEZULEGB-UHFFFAOYSA-N -1 3 196.235 0.922 10 0 ACAEHM CC1(C)OCc2cnc(=O)[n-]c21 307246898 345919805 /nfs/dbraw/zinc/91/98/05/345919805.db2.gz YYLGWKPECRDEGJ-UHFFFAOYSA-N -1 3 166.180 0.948 10 0 ACAEHM C/C=C/CN1CC(=O)[N-]C1=O 307252787 345924238 /nfs/dbraw/zinc/92/42/38/345924238.db2.gz TULRMUWGDBPGAK-NSCUHMNNSA-N -1 3 154.169 0.114 10 0 ACAEHM O=C1CSC([N-]C(=O)CC2CC2)=N1 307252869 345924476 /nfs/dbraw/zinc/92/44/76/345924476.db2.gz UAFACJFVBYTZNL-UHFFFAOYSA-N -1 3 198.247 0.532 10 0 ACAEHM CC(=O)[C@@H](C)[N-]C(=O)C(C)(F)F 307254191 345925468 /nfs/dbraw/zinc/92/54/68/345925468.db2.gz XBWSXZKLZYPCPX-SCSAIBSYSA-N -1 3 179.166 0.735 10 0 ACAEHM CC(=O)[C@H](C)[N-]C(=O)C(C)(F)F 307254190 345925508 /nfs/dbraw/zinc/92/55/08/345925508.db2.gz XBWSXZKLZYPCPX-BYPYZUCNSA-N -1 3 179.166 0.735 10 0 ACAEHM C[C@H]1CCN(Cc2n[n-]c(=O)s2)C1 307258327 345928970 /nfs/dbraw/zinc/92/89/70/345928970.db2.gz BTGZJPCKFUCDBC-LURJTMIESA-N -1 3 199.279 0.673 10 0 ACAEHM C[C@@H]1CCN(Cc2n[n-]c(=O)s2)C1 307258329 345929240 /nfs/dbraw/zinc/92/92/40/345929240.db2.gz BTGZJPCKFUCDBC-ZCFIWIBFSA-N -1 3 199.279 0.673 10 0 ACAEHM CC[C@H](C1CC1)N1CC(=O)[N-]C1=O 307281478 345945020 /nfs/dbraw/zinc/94/50/20/345945020.db2.gz JZLLLHLJSIBWIU-SSDOTTSWSA-N -1 3 182.223 0.727 10 0 ACAEHM Cn1ncc(-c2ccc([O-])cn2)n1 307296858 345953457 /nfs/dbraw/zinc/95/34/57/345953457.db2.gz PCJAKWDQDUSNPI-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Oc1csc(-c2nnc[n-]2)n1 307300637 345955505 /nfs/dbraw/zinc/95/55/05/345955505.db2.gz SLWVVCFFAMGCAM-UHFFFAOYSA-N -1 3 168.181 0.634 10 0 ACAEHM Cc1nn(C)cc1-c1cc(=O)[n-]cn1 307324899 345972103 /nfs/dbraw/zinc/97/21/03/345972103.db2.gz SIMUBFTUMXLVRM-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM CC1(C)CCN1Cc1nc(=O)[n-][nH]1 307331197 345976058 /nfs/dbraw/zinc/97/60/58/345976058.db2.gz ZENIHEQFAZEPHS-UHFFFAOYSA-N -1 3 182.227 0.082 10 0 ACAEHM CC1=CSc2n[n-]c(=S)n2N1 307358436 345992808 /nfs/dbraw/zinc/99/28/08/345992808.db2.gz YMDMBPVEUIJMAI-UHFFFAOYSA-N -1 3 186.265 0.897 10 0 ACAEHM COC1([C@@H](N)C(=O)[O-])CCCC1 307360395 345993872 /nfs/dbraw/zinc/99/38/72/345993872.db2.gz FUFGCHLGFJNYHA-LURJTMIESA-N -1 3 173.212 0.358 10 0 ACAEHM COC1([C@H](N)C(=O)[O-])CCCC1 307360396 345994075 /nfs/dbraw/zinc/99/40/75/345994075.db2.gz FUFGCHLGFJNYHA-ZCFIWIBFSA-N -1 3 173.212 0.358 10 0 ACAEHM O=c1ccnc(Cn2ccnc2)[n-]1 307375849 346003770 /nfs/dbraw/zinc/00/37/70/346003770.db2.gz ZTEQUQTWCGYYAI-UHFFFAOYSA-N -1 3 176.179 0.427 10 0 ACAEHM [O-]c1csc(N2CC(O)C2)n1 307376263 346003873 /nfs/dbraw/zinc/00/38/73/346003873.db2.gz VQPLGABXJYEZPX-UHFFFAOYSA-N -1 3 172.209 0.030 10 0 ACAEHM O=c1ccnc(Cn2cccn2)[n-]1 307381555 346006397 /nfs/dbraw/zinc/00/63/97/346006397.db2.gz GYSRDORCNSJSAF-UHFFFAOYSA-N -1 3 176.179 0.427 10 0 ACAEHM Cc1nc(C(=O)c2cnn[n-]2)cs1 307403088 346020677 /nfs/dbraw/zinc/02/06/77/346020677.db2.gz BLAXRGMEDHUQHF-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1nc(C(=O)c2c[n-]nn2)cs1 307403088 346020678 /nfs/dbraw/zinc/02/06/78/346020678.db2.gz BLAXRGMEDHUQHF-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1nc(C(=O)c2cn[n-]n2)cs1 307403088 346020680 /nfs/dbraw/zinc/02/06/80/346020680.db2.gz BLAXRGMEDHUQHF-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM O=C1CN([C@@H]2CCCOCC2)C(=O)[N-]1 307404177 346021481 /nfs/dbraw/zinc/02/14/81/346021481.db2.gz JMQVAXKRPDVLPQ-SSDOTTSWSA-N -1 3 198.222 0.107 10 0 ACAEHM O=C1CN([C@H]2CCCOCC2)C(=O)[N-]1 307404183 346022097 /nfs/dbraw/zinc/02/20/97/346022097.db2.gz JMQVAXKRPDVLPQ-ZETCQYMHSA-N -1 3 198.222 0.107 10 0 ACAEHM O=C(c1ccsn1)c1cnn[n-]1 307405982 346023108 /nfs/dbraw/zinc/02/31/08/346023108.db2.gz DAUFEKUMIHBRLK-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1c[n-]nn1)c1ccsn1 307405982 346023111 /nfs/dbraw/zinc/02/31/11/346023111.db2.gz DAUFEKUMIHBRLK-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1cn[n-]n1)c1ccsn1 307405982 346023113 /nfs/dbraw/zinc/02/31/13/346023113.db2.gz DAUFEKUMIHBRLK-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C1[N-]C(=O)[C@@H](CC(F)(F)F)N1 307406292 346023118 /nfs/dbraw/zinc/02/31/18/346023118.db2.gz DGBQHAIDNHNQJY-UWTATZPHSA-N -1 3 182.101 0.147 10 0 ACAEHM O=C1[N-]C(=O)[C@H](CC(F)(F)F)N1 307406291 346023197 /nfs/dbraw/zinc/02/31/97/346023197.db2.gz DGBQHAIDNHNQJY-REOHCLBHSA-N -1 3 182.101 0.147 10 0 ACAEHM Cn1cnc([C@@H](N)C(C)(C)C(=O)[O-])c1 307406804 346023492 /nfs/dbraw/zinc/02/34/92/346023492.db2.gz FLRPOAADLMIYFY-SSDOTTSWSA-N -1 3 197.238 0.531 10 0 ACAEHM Cn1cnc([C@H](N)C(C)(C)C(=O)[O-])c1 307406827 346023685 /nfs/dbraw/zinc/02/36/85/346023685.db2.gz FLRPOAADLMIYFY-ZETCQYMHSA-N -1 3 197.238 0.531 10 0 ACAEHM Fc1cnc(Sc2cn[n-]n2)nc1 307411309 346026523 /nfs/dbraw/zinc/02/65/23/346026523.db2.gz HDBLJMPFNPPAFS-UHFFFAOYSA-N -1 3 197.198 0.885 10 0 ACAEHM COc1cc(C(N)=O)c(F)cc1[O-] 307410747 346026866 /nfs/dbraw/zinc/02/68/66/346026866.db2.gz QYOCLNIKAUONDK-UHFFFAOYSA-N -1 3 185.154 0.639 10 0 ACAEHM CSC1(c2oc(N)nc2[O-])CC1 307417699 346030454 /nfs/dbraw/zinc/03/04/54/346030454.db2.gz GHZYFYHLUZUIQM-SCSAIBSYSA-N -1 3 186.236 0.122 10 0 ACAEHM CSC1(c2oc(N)nc2[O-])CC1 307417698 346030652 /nfs/dbraw/zinc/03/06/52/346030652.db2.gz GHZYFYHLUZUIQM-BYPYZUCNSA-N -1 3 186.236 0.122 10 0 ACAEHM Cc1sccc1[C@@H]1NC(=O)[N-]C1=O 307422635 346032502 /nfs/dbraw/zinc/03/25/02/346032502.db2.gz SUDNGCZNNLLOAS-LURJTMIESA-N -1 3 196.231 0.937 10 0 ACAEHM O=c1cc(NCC2CC2)[nH]c(=O)[n-]1 307423537 346033065 /nfs/dbraw/zinc/03/30/65/346033065.db2.gz NKTVOTBHNCZDNU-UHFFFAOYSA-N -1 3 181.195 0.710 10 0 ACAEHM Cc1cnc(CC(=O)[O-])cc1N 307438384 346040157 /nfs/dbraw/zinc/04/01/57/346040157.db2.gz TWJKDEYWLDZXDQ-UHFFFAOYSA-N -1 3 166.180 0.599 10 0 ACAEHM Nc1c(F)ccc2c([O-])coc12 307448117 346046429 /nfs/dbraw/zinc/04/64/29/346046429.db2.gz YIGWSQYFMQWBAD-UHFFFAOYSA-N -1 3 167.139 0.983 10 0 ACAEHM Cn1cc(-c2ccc(=S)[n-]n2)nn1 307454084 346049979 /nfs/dbraw/zinc/04/99/79/346049979.db2.gz VYLZTTPGEWLQOD-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM COc1c(C)nc([C@H](C)N)[n-]c1=O 307454918 346050474 /nfs/dbraw/zinc/05/04/74/346050474.db2.gz ZHDSRWCFSQQZSJ-BYPYZUCNSA-N -1 3 183.211 0.519 10 0 ACAEHM COc1c(C)nc([C@@H](C)N)[n-]c1=O 307454919 346050652 /nfs/dbraw/zinc/05/06/52/346050652.db2.gz ZHDSRWCFSQQZSJ-SCSAIBSYSA-N -1 3 183.211 0.519 10 0 ACAEHM Cc1[nH]c(CN)cc1C(=O)[O-] 307455470 346050929 /nfs/dbraw/zinc/05/09/29/346050929.db2.gz DBOMXNIVOQLVJT-UHFFFAOYSA-N -1 3 154.169 0.480 10 0 ACAEHM CC1(C)CC(N2CC(=O)[N-]C2=O)C1 307455704 346051124 /nfs/dbraw/zinc/05/11/24/346051124.db2.gz DJTBCWUDFHGGNU-UHFFFAOYSA-N -1 3 182.223 0.727 10 0 ACAEHM CONC(=O)c1cc(C)cc([O-])c1 307458091 346052880 /nfs/dbraw/zinc/05/28/80/346052880.db2.gz ABMNTYHBHFTFEL-UHFFFAOYSA-N -1 3 181.191 0.992 10 0 ACAEHM OCc1n[n-]c(=S)n1CCF 307473723 346062257 /nfs/dbraw/zinc/06/22/57/346062257.db2.gz HZRDCYBRQOETOO-UHFFFAOYSA-N -1 3 177.204 0.029 10 0 ACAEHM CSCc1nc(CO)cc(=O)[n-]1 307474676 346062667 /nfs/dbraw/zinc/06/26/67/346062667.db2.gz JPCXEVRCRDJZDI-UHFFFAOYSA-N -1 3 186.236 0.538 10 0 ACAEHM C[C@@H]1CC[C@@H](O)CN1/C=C/C(=O)[O-] 307475323 346063301 /nfs/dbraw/zinc/06/33/01/346063301.db2.gz XOXXTTOECRNWOE-IVZJMYDKSA-N -1 3 185.223 0.430 10 0 ACAEHM C[C@H]1CC[C@H](O)CN1/C=C/C(=O)[O-] 307475325 346063273 /nfs/dbraw/zinc/06/32/73/346063273.db2.gz XOXXTTOECRNWOE-VEVSIANRSA-N -1 3 185.223 0.430 10 0 ACAEHM C[C@H]1CC[C@@H](O)CN1/C=C/C(=O)[O-] 307475324 346063284 /nfs/dbraw/zinc/06/32/84/346063284.db2.gz XOXXTTOECRNWOE-ODAVYXMRSA-N -1 3 185.223 0.430 10 0 ACAEHM C[C@@H]1CC[C@H](O)CN1/C=C/C(=O)[O-] 307475326 346063296 /nfs/dbraw/zinc/06/32/96/346063296.db2.gz XOXXTTOECRNWOE-VWFQECGMSA-N -1 3 185.223 0.430 10 0 ACAEHM Cn1cnnc1-c1ccc([O-])cn1 307478146 346064782 /nfs/dbraw/zinc/06/47/82/346064782.db2.gz IQOANMBQGSKLAL-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CCc1nc(C(N)=S)cc(=O)[n-]1 307481831 346066884 /nfs/dbraw/zinc/06/68/84/346066884.db2.gz QBAIWHOJHBLKIP-UHFFFAOYSA-N -1 3 183.236 0.379 10 0 ACAEHM O=C([N-]c1ncon1)c1cc[nH]n1 307481764 346066978 /nfs/dbraw/zinc/06/69/78/346066978.db2.gz LGGCVOQNWYSEFL-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM Nc1c(NCCCF)nc[n-]c1=O 307484940 346068781 /nfs/dbraw/zinc/06/87/81/346068781.db2.gz BNXLKRQMAMXNGN-UHFFFAOYSA-N -1 3 186.190 0.536 10 0 ACAEHM C[C@@H]1CC[C@H]1Nc1nc[n-]c(=O)c1N 307487873 346070157 /nfs/dbraw/zinc/07/01/57/346070157.db2.gz CUGBVISFYSPLOQ-PHDIDXHHSA-N -1 3 194.238 0.975 10 0 ACAEHM C[C@@H]1CC[C@@H]1Nc1nc[n-]c(=O)c1N 307487874 346070170 /nfs/dbraw/zinc/07/01/70/346070170.db2.gz CUGBVISFYSPLOQ-RITPCOANSA-N -1 3 194.238 0.975 10 0 ACAEHM C[C@H]1CC[C@@H]1Nc1nc[n-]c(=O)c1N 307487875 346070181 /nfs/dbraw/zinc/07/01/81/346070181.db2.gz CUGBVISFYSPLOQ-WDSKDSINSA-N -1 3 194.238 0.975 10 0 ACAEHM Nc1ncc(C[N-]c2nnco2)o1 307487894 346070226 /nfs/dbraw/zinc/07/02/26/346070226.db2.gz CZYOKNUBDWSICG-UHFFFAOYSA-N -1 3 181.155 0.252 10 0 ACAEHM C[C@H]1CC[C@H]1Nc1nc[n-]c(=O)c1N 307487872 346070316 /nfs/dbraw/zinc/07/03/16/346070316.db2.gz CUGBVISFYSPLOQ-NTSWFWBYSA-N -1 3 194.238 0.975 10 0 ACAEHM C[C@@H](O)c1nc(-c2cncs2)n[n-]1 307487933 346070324 /nfs/dbraw/zinc/07/03/24/346070324.db2.gz DLXCOMVPEUFZPT-SCSAIBSYSA-N -1 3 196.235 0.982 10 0 ACAEHM C[C@H](O)c1nc(-c2cncs2)n[n-]1 307487932 346070335 /nfs/dbraw/zinc/07/03/35/346070335.db2.gz DLXCOMVPEUFZPT-BYPYZUCNSA-N -1 3 196.235 0.982 10 0 ACAEHM CC1(C)OCc2nc(C=O)[n-]c21 307496639 346075180 /nfs/dbraw/zinc/07/51/80/346075180.db2.gz RVCYOZYVQZYIRO-UHFFFAOYSA-N -1 3 166.180 0.988 10 0 ACAEHM CC1(C)OCc2[n-]c(C=O)nc21 307496639 346075183 /nfs/dbraw/zinc/07/51/83/346075183.db2.gz RVCYOZYVQZYIRO-UHFFFAOYSA-N -1 3 166.180 0.988 10 0 ACAEHM C[C@H]1CCCN1Cc1n[n-]c(=O)s1 307500121 346076740 /nfs/dbraw/zinc/07/67/40/346076740.db2.gz MIDWPFNGHBVJLP-LURJTMIESA-N -1 3 199.279 0.816 10 0 ACAEHM C[C@@H]1CCCN1Cc1n[n-]c(=O)s1 307500130 346076860 /nfs/dbraw/zinc/07/68/60/346076860.db2.gz MIDWPFNGHBVJLP-ZCFIWIBFSA-N -1 3 199.279 0.816 10 0 ACAEHM O=C(c1cscn1)c1cnn[n-]1 307500777 346077349 /nfs/dbraw/zinc/07/73/49/346077349.db2.gz UOPOJPMXIZCUNY-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1cscn1)c1c[n-]nn1 307500777 346077352 /nfs/dbraw/zinc/07/73/52/346077352.db2.gz UOPOJPMXIZCUNY-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1cscn1)c1cn[n-]n1 307500777 346077356 /nfs/dbraw/zinc/07/73/56/346077356.db2.gz UOPOJPMXIZCUNY-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM c1cnc(Sc2cn[n-]n2)nc1 307500768 346077387 /nfs/dbraw/zinc/07/73/87/346077387.db2.gz MNWVKLXGHLHNIF-UHFFFAOYSA-N -1 3 179.208 0.746 10 0 ACAEHM [O-]c1csc(-c2ncc[nH]2)n1 307503239 346078436 /nfs/dbraw/zinc/07/84/36/346078436.db2.gz VYLXXZSYLGQUEY-UHFFFAOYSA-N -1 3 167.193 0.430 10 0 ACAEHM N[C@@H](CC(F)(F)F)c1n[nH]c(=O)[n-]1 307507155 346080363 /nfs/dbraw/zinc/08/03/63/346080363.db2.gz YZWNHAXGTGGFDX-REOHCLBHSA-N -1 3 196.132 0.050 10 0 ACAEHM CC(C)C1(N2CC(=O)[N-]C2=O)CC1 307513947 346084590 /nfs/dbraw/zinc/08/45/90/346084590.db2.gz QWVSOGRYEMUZHU-UHFFFAOYSA-N -1 3 182.223 0.727 10 0 ACAEHM C[C@H]1C[C@@H]1c1nc(CO)cc(=O)[n-]1 307542306 346101894 /nfs/dbraw/zinc/10/18/94/346101894.db2.gz TWDVDQJVZCLXTG-FSPLSTOPSA-N -1 3 180.207 0.798 10 0 ACAEHM CCC(=O)NCc1ncccc1[O-] 307542008 346101911 /nfs/dbraw/zinc/10/19/11/346101911.db2.gz SXJHCFACCWFCPE-UHFFFAOYSA-N -1 3 180.207 0.813 10 0 ACAEHM C[C@@H]1C[C@@H]1c1nc(CO)cc(=O)[n-]1 307542308 346102431 /nfs/dbraw/zinc/10/24/31/346102431.db2.gz TWDVDQJVZCLXTG-VDTYLAMSSA-N -1 3 180.207 0.798 10 0 ACAEHM C[C@@H]1C[C@H]1c1nc(CO)cc(=O)[n-]1 307542307 346102601 /nfs/dbraw/zinc/10/26/01/346102601.db2.gz TWDVDQJVZCLXTG-IYSWYEEDSA-N -1 3 180.207 0.798 10 0 ACAEHM Cn1cc(-c2cn[n-]c(=S)c2)nn1 307551317 346107787 /nfs/dbraw/zinc/10/77/87/346107787.db2.gz YXIDQKXBIHSHLK-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM [O-]c1cncnc1N1CCOCC1 307553616 346108999 /nfs/dbraw/zinc/10/89/99/346108999.db2.gz WAODMQKFWCSHDW-UHFFFAOYSA-N -1 3 181.195 0.019 10 0 ACAEHM [O-]c1csc(N2CC[C@@H](O)C2)n1 307555745 346110627 /nfs/dbraw/zinc/11/06/27/346110627.db2.gz ISXPKTODSDQSEQ-RXMQYKEDSA-N -1 3 186.236 0.420 10 0 ACAEHM [O-]c1csc(N2CC[C@H](O)C2)n1 307555748 346110659 /nfs/dbraw/zinc/11/06/59/346110659.db2.gz ISXPKTODSDQSEQ-YFKPBYRVSA-N -1 3 186.236 0.420 10 0 ACAEHM C[C@@H]1C[C@@H](O)CN1/C=C/C(=O)[O-] 307556502 346111057 /nfs/dbraw/zinc/11/10/57/346111057.db2.gz YZOOPPDCDDETIO-WUCZRCLBSA-N -1 3 171.196 0.040 10 0 ACAEHM C[C@H]1C[C@@H](O)CN1/C=C/C(=O)[O-] 307556499 346111137 /nfs/dbraw/zinc/11/11/37/346111137.db2.gz YZOOPPDCDDETIO-AJFYLEMGSA-N -1 3 171.196 0.040 10 0 ACAEHM C[C@H]1C[C@H](O)CN1/C=C/C(=O)[O-] 307556501 346111275 /nfs/dbraw/zinc/11/12/75/346111275.db2.gz YZOOPPDCDDETIO-VHJVCUAWSA-N -1 3 171.196 0.040 10 0 ACAEHM CC1(C)OCc2c1nc(N)[n-]c2=O 307564679 346115789 /nfs/dbraw/zinc/11/57/89/346115789.db2.gz ZHQGDHSTHCVWOE-UHFFFAOYSA-N -1 3 181.195 0.530 10 0 ACAEHM O=C1CN([C@H]2C[C@@H]3C[C@@H]3C2)C(=O)[N-]1 307574888 346123169 /nfs/dbraw/zinc/12/31/69/346123169.db2.gz IPMDUIUSUODYIX-KVSKUHBBSA-N -1 3 180.207 0.337 10 0 ACAEHM Clc1nnc(-c2cncnc2)[n-]1 307575282 346123317 /nfs/dbraw/zinc/12/33/17/346123317.db2.gz JRMCJXJRCHKIGS-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1nc(-c2cncnc2)n[n-]1 307575282 346123319 /nfs/dbraw/zinc/12/33/19/346123319.db2.gz JRMCJXJRCHKIGS-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM Clc1n[n-]c(-c2cncnc2)n1 307575282 346123320 /nfs/dbraw/zinc/12/33/20/346123320.db2.gz JRMCJXJRCHKIGS-UHFFFAOYSA-N -1 3 181.586 0.915 10 0 ACAEHM c1cc(C[N-]c2nnco2)n[nH]1 307579360 346125864 /nfs/dbraw/zinc/12/58/64/346125864.db2.gz PKJZVWYLCORBFQ-UHFFFAOYSA-N -1 3 165.156 0.405 10 0 ACAEHM C[C@H]1C[C@H]1NC(=O)c1csc(=O)[n-]1 307581953 346127239 /nfs/dbraw/zinc/12/72/39/346127239.db2.gz TURNPXVKDREIBI-CRCLSJGQSA-N -1 3 198.247 0.575 10 0 ACAEHM CC[C@@]1(C)C[C@H]1N1CC(=O)[N-]C1=O 307608414 346143817 /nfs/dbraw/zinc/14/38/17/346143817.db2.gz DUGQXWVCKPBMIM-MUWHJKNJSA-N -1 3 182.223 0.727 10 0 ACAEHM CC[C@]1(C)C[C@H]1N1CC(=O)[N-]C1=O 307608412 346143827 /nfs/dbraw/zinc/14/38/27/346143827.db2.gz DUGQXWVCKPBMIM-HZGVNTEJSA-N -1 3 182.223 0.727 10 0 ACAEHM CC[C@]1(C)C[C@@H]1N1CC(=O)[N-]C1=O 307608413 346143904 /nfs/dbraw/zinc/14/39/04/346143904.db2.gz DUGQXWVCKPBMIM-IMTBSYHQSA-N -1 3 182.223 0.727 10 0 ACAEHM CC[C@@]1(C)C[C@@H]1N1CC(=O)[N-]C1=O 307608415 346143922 /nfs/dbraw/zinc/14/39/22/346143922.db2.gz DUGQXWVCKPBMIM-RCOVLWMOSA-N -1 3 182.223 0.727 10 0 ACAEHM CCO[N-]C(=O)C1CC(=O)C1 307617441 346150196 /nfs/dbraw/zinc/15/01/96/346150196.db2.gz RLOFXNNNBWBCOC-UHFFFAOYSA-N -1 3 157.169 0.033 10 0 ACAEHM Cn1cc(C([O-])=Cc2ccoc2)nn1 307622341 346153134 /nfs/dbraw/zinc/15/31/34/346153134.db2.gz PPOJQPDTUIBGNQ-UHFFFAOYSA-N -1 3 191.190 0.834 10 0 ACAEHM Cn1cc(-c2ccc([O-])cn2)nn1 307621956 346153160 /nfs/dbraw/zinc/15/31/60/346153160.db2.gz PGGOOVSOEVQINX-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Cc1noc(-c2nc[n-]n2)n1 307626857 346155754 /nfs/dbraw/zinc/15/57/54/346155754.db2.gz KTZWTHARXXNWFH-UHFFFAOYSA-N -1 3 151.129 0.163 10 0 ACAEHM C/C=C/Cn1c(=O)[n-][nH]c1=S 307636499 346161055 /nfs/dbraw/zinc/16/10/55/346161055.db2.gz XDBYRLMOYDFCBH-NSCUHMNNSA-N -1 3 171.225 0.436 10 0 ACAEHM Cc1cc(C(=O)c2nc[n-]n2)sn1 307638754 346162113 /nfs/dbraw/zinc/16/21/13/346162113.db2.gz DGIIAFNHKBKPRG-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM CC[C@@](C)(N)c1ncc(OC)c(=O)[n-]1 307662818 346170767 /nfs/dbraw/zinc/17/07/67/346170767.db2.gz YUMRMFIIWIVSPL-SECBINFHSA-N -1 3 197.238 0.775 10 0 ACAEHM CC[C@](C)(N)c1ncc(OC)c(=O)[n-]1 307662819 346170826 /nfs/dbraw/zinc/17/08/26/346170826.db2.gz YUMRMFIIWIVSPL-VIFPVBQESA-N -1 3 197.238 0.775 10 0 ACAEHM Cc1[n-]n([C@@H]2CCOC2)c(=O)c1N 307671831 346175299 /nfs/dbraw/zinc/17/52/99/346175299.db2.gz VBNFNXDXYNIXPR-ZCFIWIBFSA-N -1 3 183.211 0.441 10 0 ACAEHM Cc1[n-]n([C@H]2CCOC2)c(=O)c1N 307671829 346175390 /nfs/dbraw/zinc/17/53/90/346175390.db2.gz VBNFNXDXYNIXPR-LURJTMIESA-N -1 3 183.211 0.441 10 0 ACAEHM CON=C([O-])Nc1cc(C)[nH]n1 307685254 346182582 /nfs/dbraw/zinc/18/25/82/346182582.db2.gz XZZUKJUEJNAZPJ-UHFFFAOYSA-N -1 3 170.172 0.401 10 0 ACAEHM CO[N-]C(=O)Nc1cc(C)[nH]n1 307685254 346182584 /nfs/dbraw/zinc/18/25/84/346182584.db2.gz XZZUKJUEJNAZPJ-UHFFFAOYSA-N -1 3 170.172 0.401 10 0 ACAEHM CO[N-]C(=O)/C=C/c1cscn1 307694282 346188479 /nfs/dbraw/zinc/18/84/79/346188479.db2.gz VZVWBHGDYZWMAY-NSCUHMNNSA-N -1 3 184.220 0.834 10 0 ACAEHM O=c1[n-]c(=O)c(NC2CC2)c[nH]1 307696269 346189476 /nfs/dbraw/zinc/18/94/76/346189476.db2.gz CWKZTGQOAINGCD-UHFFFAOYSA-N -1 3 167.168 0.462 10 0 ACAEHM Cn1ncnc1-c1cn[n-]c(=S)c1 307720659 346202004 /nfs/dbraw/zinc/20/20/04/346202004.db2.gz UQTYQZJHDBHLPH-UHFFFAOYSA-N -1 3 193.235 0.935 10 0 ACAEHM CC(C)c1[n-]oc(=N)c1C(N)=O 307721852 346202406 /nfs/dbraw/zinc/20/24/06/346202406.db2.gz XHTHNBUZBOBVQS-UHFFFAOYSA-N -1 3 169.184 0.309 10 0 ACAEHM Cc1nnc(-c2nc[n-]n2)o1 307724197 346204259 /nfs/dbraw/zinc/20/42/59/346204259.db2.gz XLLQLOJXFGDLTR-UHFFFAOYSA-N -1 3 151.129 0.163 10 0 ACAEHM Cn1ncnc1-c1cncc([O-])c1 307729633 346207618 /nfs/dbraw/zinc/20/76/18/346207618.db2.gz GDLQILDVQGKQJK-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Cc1nc(-c2n[n-]c(CO)n2)co1 307730976 346208305 /nfs/dbraw/zinc/20/83/05/346208305.db2.gz IZDWRPVBAJMQCD-UHFFFAOYSA-N -1 3 180.167 0.260 10 0 ACAEHM O=C([O-])/C=C/N1CCC1 307732684 346209158 /nfs/dbraw/zinc/20/91/58/346209158.db2.gz QJHKATZOSRAYRV-GORDUTHDSA-N -1 3 127.143 0.290 10 0 ACAEHM CON=C([O-])Nc1cccc(F)n1 307745134 346215323 /nfs/dbraw/zinc/21/53/23/346215323.db2.gz QTUAUKBVWQGBBI-UHFFFAOYSA-N -1 3 185.158 0.904 10 0 ACAEHM CO[N-]C(=O)Nc1cccc(F)n1 307745134 346215326 /nfs/dbraw/zinc/21/53/26/346215326.db2.gz QTUAUKBVWQGBBI-UHFFFAOYSA-N -1 3 185.158 0.904 10 0 ACAEHM CC1CN(C(=O)c2csc(=O)[n-]2)C1 307745682 346216050 /nfs/dbraw/zinc/21/60/50/346216050.db2.gz SLCDBJWAADMWDI-UHFFFAOYSA-N -1 3 198.247 0.528 10 0 ACAEHM CNC(=O)Cc1cccc([O-])c1F 307753411 346222297 /nfs/dbraw/zinc/22/22/97/346222297.db2.gz VQZXFJKEFVOELP-UHFFFAOYSA-N -1 3 183.182 0.820 10 0 ACAEHM COC(=O)N1CCCc2n[n-]nc21 307753744 346223117 /nfs/dbraw/zinc/22/31/17/346223117.db2.gz WYDLRKDAOTUMMV-UHFFFAOYSA-N -1 3 182.183 0.324 10 0 ACAEHM CCNC(=O)c1cnc(C)[n-]c1=O 307756231 346224778 /nfs/dbraw/zinc/22/47/78/346224778.db2.gz HGFYYGDNLBMVQN-UHFFFAOYSA-N -1 3 181.195 0.240 10 0 ACAEHM C/C(=C/C(=O)[O-])CN1CCC1 307868625 346231453 /nfs/dbraw/zinc/23/14/53/346231453.db2.gz HUBGLFUFBJLBJZ-ALCCZGGFSA-N -1 3 155.197 0.723 10 0 ACAEHM CN1CCCC[C@H]1CN/C=C\C(=O)[O-] 308436764 346303099 /nfs/dbraw/zinc/30/30/99/346303099.db2.gz QKDRNONDJCUKOD-UDIARPCQSA-N -1 3 198.266 0.659 10 0 ACAEHM CN1CCCC[C@@H]1CN/C=C\C(=O)[O-] 308436763 346303363 /nfs/dbraw/zinc/30/33/63/346303363.db2.gz QKDRNONDJCUKOD-SSJHQANKSA-N -1 3 198.266 0.659 10 0 ACAEHM CNC(=O)c1ccc(C(C)=O)c([O-])c1 334181347 346329786 /nfs/dbraw/zinc/32/97/86/346329786.db2.gz FBJIVWQTYXHUHM-UHFFFAOYSA-N -1 3 193.202 0.954 10 0 ACAEHM CN1CC/C(=C/C=C\C(=O)[O-])C1 379313478 346493318 /nfs/dbraw/zinc/49/33/18/346493318.db2.gz HUCANIPHCYRXOP-URCQLYCYSA-N -1 3 167.208 0.889 10 0 ACAEHM COCCCNc1cc(=O)[n-]c(=O)[nH]1 381629913 346529873 /nfs/dbraw/zinc/52/98/73/346529873.db2.gz QMLMVHUULDHXTL-UHFFFAOYSA-N -1 3 199.210 0.336 10 0 ACAEHM C/C(=C\C(=O)[O-])CN1CC=CC1 382478022 346534765 /nfs/dbraw/zinc/53/47/65/346534765.db2.gz KRFQLUVCIBJSSI-SOFGYWHQSA-N -1 3 167.208 0.889 10 0 ACAEHM NCC(=N[O-])c1ccccc1 382566163 346535845 /nfs/dbraw/zinc/53/58/45/346535845.db2.gz DUUBUZSEBKJTJH-UHFFFAOYSA-N -1 3 150.181 0.824 10 0 ACAEHM C=CCN(C)/C=C\C(=O)[O-] 383768818 346536903 /nfs/dbraw/zinc/53/69/03/346536903.db2.gz UFWLJLVVQQCSOF-XQRVVYSFSA-N -1 3 141.170 0.703 10 0 ACAEHM CN1CC=C(CN/C=C\C(=O)[O-])CC1 392322958 346574092 /nfs/dbraw/zinc/57/40/92/346574092.db2.gz VPSVTJMHSGRBQQ-DJWKRKHSSA-N -1 3 196.250 0.436 10 0 ACAEHM C/C(=C/CN1CCC1)C(=O)[O-] 393568468 346579486 /nfs/dbraw/zinc/57/94/86/346579486.db2.gz GTMVCVVXUAFBAU-CLTKARDFSA-N -1 3 155.197 0.723 10 0 ACAEHM CO[N-]C(=O)/C=C\c1nc(C)co1 393718215 346582785 /nfs/dbraw/zinc/58/27/85/346582785.db2.gz SXXCAHPVURIASF-ARJAWSKDSA-N -1 3 182.179 0.674 10 0 ACAEHM NCC(=N[O-])c1ccc(F)cc1 394626151 346584631 /nfs/dbraw/zinc/58/46/31/346584631.db2.gz NOUGWGGCQSJNIR-UHFFFAOYSA-N -1 3 168.171 0.963 10 0 ACAEHM CC=CCNC(=O)c1c[n-]nn1 394952208 346585757 /nfs/dbraw/zinc/58/57/57/346585757.db2.gz ISDACXWVWMPYLK-IHWYPQMZSA-N -1 3 166.184 0.111 10 0 ACAEHM CC=CCNC(=O)c1cnn[n-]1 394952208 346585759 /nfs/dbraw/zinc/58/57/59/346585759.db2.gz ISDACXWVWMPYLK-IHWYPQMZSA-N -1 3 166.184 0.111 10 0 ACAEHM CC=CCNC(=O)c1cn[n-]n1 394952208 346585760 /nfs/dbraw/zinc/58/57/60/346585760.db2.gz ISDACXWVWMPYLK-IHWYPQMZSA-N -1 3 166.184 0.111 10 0 ACAEHM C[C@H]1C[C@@H](N2CC(C(=O)[O-])C2)CO1 401844644 346619572 /nfs/dbraw/zinc/61/95/72/346619572.db2.gz WGDMUJWKWJPCPD-POYBYMJQSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@H]1C[C@H](N2CC(C(=O)[O-])C2)CO1 401844646 346619593 /nfs/dbraw/zinc/61/95/93/346619593.db2.gz WGDMUJWKWJPCPD-XPUUQOCRSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1C[C@@H](N2CC(C(=O)[O-])C2)CO1 401844643 346619670 /nfs/dbraw/zinc/61/96/70/346619670.db2.gz WGDMUJWKWJPCPD-HTRCEHHLSA-N -1 3 185.223 0.180 10 0 ACAEHM CC(=O)c1nc([O-])cs1 402729362 346631532 /nfs/dbraw/zinc/63/15/32/346631532.db2.gz BUKZQDXQJNLLDM-UHFFFAOYSA-N -1 3 143.167 0.247 10 0 ACAEHM Cc1nocc1-c1nc(=N)n(C)[n-]1 402702727 346631694 /nfs/dbraw/zinc/63/16/94/346631694.db2.gz RXKADZSXJPCHJR-UHFFFAOYSA-N -1 3 179.183 0.191 10 0 ACAEHM C[C@@H](O)c1nc([O-])cs1 402819043 346632580 /nfs/dbraw/zinc/63/25/80/346632580.db2.gz PPLDMHHNABVGDD-GSVOUGTGSA-N -1 3 145.183 0.902 10 0 ACAEHM C[C@H](O)c1nc([O-])cs1 402819046 346632641 /nfs/dbraw/zinc/63/26/41/346632641.db2.gz PPLDMHHNABVGDD-VKHMYHEASA-N -1 3 145.183 0.902 10 0 ACAEHM NC(=O)[C@H](O)c1ccc([O-])cc1F 404192018 346640135 /nfs/dbraw/zinc/64/01/35/346640135.db2.gz HYDPTGLMJWTZGV-SSDOTTSWSA-N -1 3 185.154 0.050 10 0 ACAEHM NC(=O)[C@@H](N)c1ccc([O-])cc1F 404259690 346640620 /nfs/dbraw/zinc/64/06/20/346640620.db2.gz QRWGBBHWBQHYRW-ZETCQYMHSA-N -1 3 184.170 0.016 10 0 ACAEHM NC(=O)[C@H](N)c1ccc([O-])cc1F 404259689 346640650 /nfs/dbraw/zinc/64/06/50/346640650.db2.gz QRWGBBHWBQHYRW-SSDOTTSWSA-N -1 3 184.170 0.016 10 0 ACAEHM O=C1CN(Cc2ccns2)C(=O)[N-]1 404277387 346640735 /nfs/dbraw/zinc/64/07/35/346640735.db2.gz BSLQHMFSCGKOPK-UHFFFAOYSA-N -1 3 197.219 0.195 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1ccns1 404444019 346642904 /nfs/dbraw/zinc/64/29/04/346642904.db2.gz JGEZFLQDGBOWMX-RXMQYKEDSA-N -1 3 172.209 0.488 10 0 ACAEHM CN[C@H](C(=O)[O-])c1ccns1 404444021 346643101 /nfs/dbraw/zinc/64/31/01/346643101.db2.gz JGEZFLQDGBOWMX-YFKPBYRVSA-N -1 3 172.209 0.488 10 0 ACAEHM O=C1[N-]C(=O)[C@H](c2ccns2)N1 404506218 346645999 /nfs/dbraw/zinc/64/59/99/346645999.db2.gz MKCSHVKPMPCXFR-BYPYZUCNSA-N -1 3 183.192 0.024 10 0 ACAEHM Cc1cc([C@@H]2NC(=O)[N-]C2=O)sn1 404518981 346646336 /nfs/dbraw/zinc/64/63/36/346646336.db2.gz YWJMBWLXIAVJPG-YFKPBYRVSA-N -1 3 197.219 0.332 10 0 ACAEHM CCC[S@@](=N)(=O)[N-]C(N)=O 404563956 346646417 /nfs/dbraw/zinc/64/64/17/346646417.db2.gz YVSODLVPXLHZQM-JTQLQIEISA-N -1 3 165.218 0.026 10 0 ACAEHM Cc1cc([C@H]2NC(=O)[N-]C2=O)sn1 404518979 346646480 /nfs/dbraw/zinc/64/64/80/346646480.db2.gz YWJMBWLXIAVJPG-RXMQYKEDSA-N -1 3 197.219 0.332 10 0 ACAEHM CCC[S@](=N)(=O)[N-]C(N)=O 404563957 346646536 /nfs/dbraw/zinc/64/65/36/346646536.db2.gz YVSODLVPXLHZQM-SNVBAGLBSA-N -1 3 165.218 0.026 10 0 ACAEHM O=C(c1cnsc1)c1cnn[n-]1 404587281 346646927 /nfs/dbraw/zinc/64/69/27/346646927.db2.gz FQNPQRQNSXBVBE-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1cnsc1)c1c[n-]nn1 404587281 346646931 /nfs/dbraw/zinc/64/69/31/346646931.db2.gz FQNPQRQNSXBVBE-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM O=C(c1cnsc1)c1cn[n-]n1 404587281 346646934 /nfs/dbraw/zinc/64/69/34/346646934.db2.gz FQNPQRQNSXBVBE-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM CC(C)[S@@](=N)(=O)[N-]C(N)=O 404661901 346648581 /nfs/dbraw/zinc/64/85/81/346648581.db2.gz XTPNCQSSFOHRAX-JTQLQIEISA-N -1 3 165.218 0.025 10 0 ACAEHM CC(C)[S@](=N)(=O)[N-]C(N)=O 404661902 346648719 /nfs/dbraw/zinc/64/87/19/346648719.db2.gz XTPNCQSSFOHRAX-SNVBAGLBSA-N -1 3 165.218 0.025 10 0 ACAEHM C[S@](N)(=O)=Nc1ccc([O-])cc1 404756808 346650303 /nfs/dbraw/zinc/65/03/03/346650303.db2.gz LQMXRFJMMUIBPE-GFCCVEGCSA-N -1 3 186.236 0.995 10 0 ACAEHM C[S@](N)(=O)=Nc1cccc([O-])c1 404742464 346650316 /nfs/dbraw/zinc/65/03/16/346650316.db2.gz BZNMKGYVULSTBQ-GFCCVEGCSA-N -1 3 186.236 0.995 10 0 ACAEHM C[S@@](N)(=O)=Nc1cccc([O-])c1 404742465 346650373 /nfs/dbraw/zinc/65/03/73/346650373.db2.gz BZNMKGYVULSTBQ-LBPRGKRZSA-N -1 3 186.236 0.995 10 0 ACAEHM C[S@@](N)(=O)=Nc1ccc([O-])cc1 404756809 346650404 /nfs/dbraw/zinc/65/04/04/346650404.db2.gz LQMXRFJMMUIBPE-LBPRGKRZSA-N -1 3 186.236 0.995 10 0 ACAEHM CC(C)(C)[S@@](=N)(=O)[N-]C(N)=O 404806888 346651050 /nfs/dbraw/zinc/65/10/50/346651050.db2.gz UHLJFSWVZOKNAO-NSHDSACASA-N -1 3 179.245 0.415 10 0 ACAEHM CC(C)(C)[S@](=N)(=O)[N-]C(N)=O 404806884 346651150 /nfs/dbraw/zinc/65/11/50/346651150.db2.gz UHLJFSWVZOKNAO-LLVKDONJSA-N -1 3 179.245 0.415 10 0 ACAEHM O=c1cc(CO)nc(C2CSC2)[n-]1 405068698 346656548 /nfs/dbraw/zinc/65/65/48/346656548.db2.gz FLPCGQYCDGPRMR-UHFFFAOYSA-N -1 3 198.247 0.505 10 0 ACAEHM O=c1[n-]c(C2CSC2)ncc1CO 405065470 346656722 /nfs/dbraw/zinc/65/67/22/346656722.db2.gz CRIWCKRFQZCVNT-UHFFFAOYSA-N -1 3 198.247 0.505 10 0 ACAEHM O=Cc1cc(=O)[n-]c(C2CSC2)n1 405064884 346656773 /nfs/dbraw/zinc/65/67/73/346656773.db2.gz CMOWLMZRXUWVQC-UHFFFAOYSA-N -1 3 196.231 0.825 10 0 ACAEHM NCc1cnc(C2CSC2)[n-]c1=O 405198295 346659441 /nfs/dbraw/zinc/65/94/41/346659441.db2.gz QAIKTALDICSZQM-UHFFFAOYSA-N -1 3 197.263 0.471 10 0 ACAEHM C[C@H]1OCc2nc(CN)[n-]c(=O)c21 405788826 346673844 /nfs/dbraw/zinc/67/38/44/346673844.db2.gz PXHIPFUFEBUFEM-SCSAIBSYSA-N -1 3 181.195 0.232 10 0 ACAEHM C[C@@H]1OCc2nc(CN)[n-]c(=O)c21 405788824 346674146 /nfs/dbraw/zinc/67/41/46/346674146.db2.gz PXHIPFUFEBUFEM-BYPYZUCNSA-N -1 3 181.195 0.232 10 0 ACAEHM C[C@@H]1OCc2[nH]c(=O)[n-]c(=O)c21 405851839 346676492 /nfs/dbraw/zinc/67/64/92/346676492.db2.gz YKURSAGFWYSMCG-VKHMYHEASA-N -1 3 168.152 0.479 10 0 ACAEHM C[C@H]1OCc2[nH]c(=O)[n-]c(=O)c21 405851838 346676715 /nfs/dbraw/zinc/67/67/15/346676715.db2.gz YKURSAGFWYSMCG-GSVOUGTGSA-N -1 3 168.152 0.479 10 0 ACAEHM Cc1oncc1-c1cc(=O)[n-]c(=O)[nH]1 409427950 346686147 /nfs/dbraw/zinc/68/61/47/346686147.db2.gz DFSIUTWNHLYSHA-UHFFFAOYSA-N -1 3 193.162 0.851 10 0 ACAEHM Cc1cc(-c2cc(=O)[n-]cn2)n(C)n1 409428557 346686926 /nfs/dbraw/zinc/68/69/26/346686926.db2.gz GXKNIJNKKDRIRH-UHFFFAOYSA-N -1 3 190.206 0.891 10 0 ACAEHM Cc1nc(-c2cnccn2)cc(=O)[n-]1 409428417 346687004 /nfs/dbraw/zinc/68/70/04/346687004.db2.gz FCJSEDGZPFAZGZ-UHFFFAOYSA-N -1 3 188.190 0.948 10 0 ACAEHM Cc1cnc(-c2cc(=O)[n-]cn2)cn1 409430059 346689393 /nfs/dbraw/zinc/68/93/93/346689393.db2.gz KPTAYEDYQMYTAQ-UHFFFAOYSA-N -1 3 188.190 0.948 10 0 ACAEHM C=Cc1cc(=O)[n-]cn1 409430084 346689545 /nfs/dbraw/zinc/68/95/45/346689545.db2.gz KUOAUUCBQXSMMZ-UHFFFAOYSA-N -1 3 122.127 0.825 10 0 ACAEHM CCOCc1cc(=O)[n-]cn1 409431396 346691796 /nfs/dbraw/zinc/69/17/96/346691796.db2.gz QCRGSADTUASVSZ-UHFFFAOYSA-N -1 3 154.169 0.719 10 0 ACAEHM O=C([O-])[C@@H]1NCC2(CC2)n2cccc21 409432866 346695090 /nfs/dbraw/zinc/69/50/90/346695090.db2.gz PGIFDALBSWTRQJ-MRVPVSSYSA-N -1 3 192.218 0.706 10 0 ACAEHM O=C([O-])CCN1CC(CF)C1 409433136 346695130 /nfs/dbraw/zinc/69/51/30/346695130.db2.gz XNXXGVXUHJABBZ-UHFFFAOYSA-N -1 3 161.176 0.362 10 0 ACAEHM O=C([O-])[C@H]1NCC2(CC2)n2cccc21 409432869 346695199 /nfs/dbraw/zinc/69/51/99/346695199.db2.gz PGIFDALBSWTRQJ-QMMMGPOBSA-N -1 3 192.218 0.706 10 0 ACAEHM CC1(C)CN[C@H](C(=O)[O-])c2cccn21 409433517 346695527 /nfs/dbraw/zinc/69/55/27/346695527.db2.gz RWGBWBKTOILQHB-QMMMGPOBSA-N -1 3 194.234 0.952 10 0 ACAEHM CC1(C)CN[C@@H](C(=O)[O-])c2cccn21 409433515 346695956 /nfs/dbraw/zinc/69/59/56/346695956.db2.gz RWGBWBKTOILQHB-MRVPVSSYSA-N -1 3 194.234 0.952 10 0 ACAEHM NCc1nc(C(=O)[O-])n2c1CCCC2 409442681 346708285 /nfs/dbraw/zinc/70/82/85/346708285.db2.gz ZDHXAQPYEJHVHG-UHFFFAOYSA-N -1 3 195.222 0.376 10 0 ACAEHM O=C1[N-]CCSC1(F)F 409443690 346708960 /nfs/dbraw/zinc/70/89/60/346708960.db2.gz RPNHSCKYFPFSDN-UHFFFAOYSA-N -1 3 153.153 0.442 10 0 ACAEHM C[C@@H]1[C@H](C(=O)[O-])CCN1C1COC1 575166232 346715273 /nfs/dbraw/zinc/71/52/73/346715273.db2.gz CEZGHEBFPDQUHQ-HTRCEHHLSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1CN(C2COC2)C[C@@H]1C(=O)[O-] 575166208 346715291 /nfs/dbraw/zinc/71/52/91/346715291.db2.gz OWLYZYQQDRYNLX-SVRRBLITSA-N -1 3 185.223 0.038 10 0 ACAEHM C[C@H]1[C@@H](C(=O)[O-])CCN1C1COC1 575166235 346715329 /nfs/dbraw/zinc/71/53/29/346715329.db2.gz CEZGHEBFPDQUHQ-XPUUQOCRSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1CN(C2COC2)C[C@H]1C(=O)[O-] 575166206 346715404 /nfs/dbraw/zinc/71/54/04/346715404.db2.gz OWLYZYQQDRYNLX-HTRCEHHLSA-N -1 3 185.223 0.038 10 0 ACAEHM C[C@H]1[C@H](C(=O)[O-])CCN1C1COC1 575166233 346715419 /nfs/dbraw/zinc/71/54/19/346715419.db2.gz CEZGHEBFPDQUHQ-POYBYMJQSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@H]1CN(C2COC2)C[C@H]1C(=O)[O-] 575166207 346715492 /nfs/dbraw/zinc/71/54/92/346715492.db2.gz OWLYZYQQDRYNLX-POYBYMJQSA-N -1 3 185.223 0.038 10 0 ACAEHM C[C@@]1(C(=O)[O-])CCN(C2COC2)C1 575166210 346715502 /nfs/dbraw/zinc/71/55/02/346715502.db2.gz POTPAFCWJUSHFO-SECBINFHSA-N -1 3 185.223 0.182 10 0 ACAEHM C[C@H]1CN(C2COC2)C[C@@H]1C(=O)[O-] 575166209 346715524 /nfs/dbraw/zinc/71/55/24/346715524.db2.gz OWLYZYQQDRYNLX-XPUUQOCRSA-N -1 3 185.223 0.038 10 0 ACAEHM C[C@@H]1[C@@H](C(=O)[O-])CCN1C1COC1 575166234 346715552 /nfs/dbraw/zinc/71/55/52/346715552.db2.gz CEZGHEBFPDQUHQ-SVRRBLITSA-N -1 3 185.223 0.180 10 0 ACAEHM CCc1nc2c(c(=O)[n-]1)CCOCC2 582469075 346718719 /nfs/dbraw/zinc/71/87/19/346718719.db2.gz RLVNZFIJSUPOIL-UHFFFAOYSA-N -1 3 194.234 0.860 10 0 ACAEHM O=c1[n-]cnc2c1CCOCC2 582469052 346718918 /nfs/dbraw/zinc/71/89/18/346718918.db2.gz BTQOGESCUWWRCS-UHFFFAOYSA-N -1 3 166.180 0.297 10 0 ACAEHM O=C1[N-]c2cccc(CCO)c2C1=O 584605846 346722586 /nfs/dbraw/zinc/72/25/86/346722586.db2.gz YXUXCBADWFQSJN-UHFFFAOYSA-N -1 3 191.186 0.356 10 0 ACAEHM COC(=O)c1nn[n-]c1C1CC1 584606968 346723343 /nfs/dbraw/zinc/72/33/43/346723343.db2.gz MIUJQRVPXUIXGS-UHFFFAOYSA-N -1 3 167.168 0.469 10 0 ACAEHM COC(=O)c1[n-]nnc1C1CC1 584606968 346723345 /nfs/dbraw/zinc/72/33/45/346723345.db2.gz MIUJQRVPXUIXGS-UHFFFAOYSA-N -1 3 167.168 0.469 10 0 ACAEHM COC(=O)c1n[n-]nc1C1CC1 584606968 346723347 /nfs/dbraw/zinc/72/33/47/346723347.db2.gz MIUJQRVPXUIXGS-UHFFFAOYSA-N -1 3 167.168 0.469 10 0 ACAEHM COC(=O)c1ccc2n[n-]nc2c1F 584617192 346730092 /nfs/dbraw/zinc/73/00/92/346730092.db2.gz HVGQGQLZGKRQCQ-UHFFFAOYSA-N -1 3 195.153 0.884 10 0 ACAEHM CCC[C@](C)(O)c1[n-]nnc1C=O 584635125 346737333 /nfs/dbraw/zinc/73/73/33/346737333.db2.gz VKFSDHSDFUKRMJ-QMMMGPOBSA-N -1 3 183.211 0.625 10 0 ACAEHM CCC[C@@](C)(O)c1nn[n-]c1C=O 584635124 346737284 /nfs/dbraw/zinc/73/72/84/346737284.db2.gz VKFSDHSDFUKRMJ-MRVPVSSYSA-N -1 3 183.211 0.625 10 0 ACAEHM CCC[C@@](C)(O)c1[n-]nnc1C=O 584635124 346737287 /nfs/dbraw/zinc/73/72/87/346737287.db2.gz VKFSDHSDFUKRMJ-MRVPVSSYSA-N -1 3 183.211 0.625 10 0 ACAEHM CCC[C@@](C)(O)c1n[n-]nc1C=O 584635124 346737292 /nfs/dbraw/zinc/73/72/92/346737292.db2.gz VKFSDHSDFUKRMJ-MRVPVSSYSA-N -1 3 183.211 0.625 10 0 ACAEHM CCC[C@](C)(O)c1nn[n-]c1C=O 584635125 346737329 /nfs/dbraw/zinc/73/73/29/346737329.db2.gz VKFSDHSDFUKRMJ-QMMMGPOBSA-N -1 3 183.211 0.625 10 0 ACAEHM CCC[C@](C)(O)c1n[n-]nc1C=O 584635125 346737337 /nfs/dbraw/zinc/73/73/37/346737337.db2.gz VKFSDHSDFUKRMJ-QMMMGPOBSA-N -1 3 183.211 0.625 10 0 ACAEHM O=S1(=O)N=C(c2ccccc2)C[N-]1 584636508 346737903 /nfs/dbraw/zinc/73/79/03/346737903.db2.gz WYCQWDKCFKUGPY-UHFFFAOYSA-N -1 3 196.231 0.324 10 0 ACAEHM O=S(=O)(c1cnc[n-]1)C1CCC1 584641457 346739287 /nfs/dbraw/zinc/73/92/87/346739287.db2.gz XJACXQIBJQGHPF-UHFFFAOYSA-N -1 3 186.236 0.736 10 0 ACAEHM O=S(=O)(c1c[n-]cn1)C1CCC1 584641457 346739289 /nfs/dbraw/zinc/73/92/89/346739289.db2.gz XJACXQIBJQGHPF-UHFFFAOYSA-N -1 3 186.236 0.736 10 0 ACAEHM O=c1[n-]ncc2cc(Cl)cnc12 584649120 346741972 /nfs/dbraw/zinc/74/19/72/346741972.db2.gz VZESZHJNTZFPHI-UHFFFAOYSA-N -1 3 181.582 0.972 10 0 ACAEHM Cc1cc(C(=O)[O-])nc2c1CCNC2 584881905 346748877 /nfs/dbraw/zinc/74/88/77/346748877.db2.gz SQFCMULKBXIIMG-UHFFFAOYSA-N -1 3 192.218 0.734 10 0 ACAEHM O=C([O-])c1cnn([C@H]2CCCCN2)c1 584881662 346748982 /nfs/dbraw/zinc/74/89/82/346748982.db2.gz YRIYAPBYKWUUFT-QMMMGPOBSA-N -1 3 195.222 0.853 10 0 ACAEHM O=C([O-])c1cnn([C@@H]2CCCCN2)c1 584881660 346749165 /nfs/dbraw/zinc/74/91/65/346749165.db2.gz YRIYAPBYKWUUFT-MRVPVSSYSA-N -1 3 195.222 0.853 10 0 ACAEHM CC(C)(N)c1ncc(C(=O)[O-])cn1 584882487 346749900 /nfs/dbraw/zinc/74/99/00/346749900.db2.gz LYTUYFMAXQPMGS-UHFFFAOYSA-N -1 3 181.195 0.369 10 0 ACAEHM C[C@@H]1Cc2nc[nH]c2[C@](C)(C(=O)[O-])N1 584883870 346752198 /nfs/dbraw/zinc/75/21/98/346752198.db2.gz STOHOYCNYGHHLM-MLUIRONXSA-N -1 3 195.222 0.244 10 0 ACAEHM C[C@H]1Cc2nc[nH]c2[C@](C)(C(=O)[O-])N1 584883871 346752326 /nfs/dbraw/zinc/75/23/26/346752326.db2.gz STOHOYCNYGHHLM-SSDLBLMSSA-N -1 3 195.222 0.244 10 0 ACAEHM C[C@@H]1Cc2nc[nH]c2[C@@](C)(C(=O)[O-])N1 584883868 346752375 /nfs/dbraw/zinc/75/23/75/346752375.db2.gz STOHOYCNYGHHLM-ANLVUFKYSA-N -1 3 195.222 0.244 10 0 ACAEHM C[C@H]1Cc2nc[nH]c2[C@@](C)(C(=O)[O-])N1 584883869 346752393 /nfs/dbraw/zinc/75/23/93/346752393.db2.gz STOHOYCNYGHHLM-CDUCUWFYSA-N -1 3 195.222 0.244 10 0 ACAEHM [CH2]C1(CN2CCN(C)CC2)CC1 585660573 346760769 /nfs/dbraw/zinc/76/07/69/346760769.db2.gz UDMZJOQTUYVUBW-UHFFFAOYSA-N -1 3 167.276 0.848 10 0 ACAEHM FCCSCCc1nnn[n-]1 603337950 346954464 /nfs/dbraw/zinc/95/44/64/346954464.db2.gz HVMUZBFOMBWJAX-UHFFFAOYSA-N -1 3 176.220 0.445 10 0 ACAEHM FCCSCCc1nn[n-]n1 603337950 346954467 /nfs/dbraw/zinc/95/44/67/346954467.db2.gz HVMUZBFOMBWJAX-UHFFFAOYSA-N -1 3 176.220 0.445 10 0 ACAEHM O=c1cc(C2CC(O)C2)nc[n-]1 606302374 346977622 /nfs/dbraw/zinc/97/76/22/346977622.db2.gz DAPUAVRTVSYJQP-UHFFFAOYSA-N -1 3 166.180 0.421 10 0 ACAEHM CCc1nc(C2CC(O)C2)cc(=O)[n-]1 606302375 346977753 /nfs/dbraw/zinc/97/77/53/346977753.db2.gz DBQOYHKQUXBFQL-UHFFFAOYSA-N -1 3 194.234 0.983 10 0 ACAEHM O=c1ccnc(C2CC(O)C2)[n-]1 606302564 346977759 /nfs/dbraw/zinc/97/77/59/346977759.db2.gz PRMXZQBXOOLPON-UHFFFAOYSA-N -1 3 166.180 0.421 10 0 ACAEHM Cc1nc(C2CC(O)C2)cc(=O)[n-]1 606303819 346979921 /nfs/dbraw/zinc/97/99/21/346979921.db2.gz WLFQYRYKTRIPIL-UHFFFAOYSA-N -1 3 180.207 0.729 10 0 ACAEHM CN[C@@H](C)c1ocnc1C(=O)[O-] 616569325 347097418 /nfs/dbraw/zinc/09/74/18/347097418.db2.gz SMPGENVFKMTVIT-BYPYZUCNSA-N -1 3 170.168 0.653 10 0 ACAEHM CCCNCc1ocnc1C(=O)[O-] 616570040 347098130 /nfs/dbraw/zinc/09/81/30/347098130.db2.gz ZPMUJVVIWHWZMY-UHFFFAOYSA-N -1 3 184.195 0.872 10 0 ACAEHM Cc1nc([C@@H]2CNCCO2)cc(=O)[n-]1 616576080 347103306 /nfs/dbraw/zinc/10/33/06/347103306.db2.gz PRSNZXKMMFSNJN-QMMMGPOBSA-N -1 3 195.222 0.152 10 0 ACAEHM Cc1nc([C@H]2CNCCO2)cc(=O)[n-]1 616576073 347103360 /nfs/dbraw/zinc/10/33/60/347103360.db2.gz PRSNZXKMMFSNJN-MRVPVSSYSA-N -1 3 195.222 0.152 10 0 ACAEHM CCN1CCO[C@@H](C(=O)[O-])CC1 616593507 347107094 /nfs/dbraw/zinc/10/70/94/347107094.db2.gz KIDMMJVPYJJWIL-SSDOTTSWSA-N -1 3 173.212 0.182 10 0 ACAEHM CN1CCCCC[C@H]1c1nn[n-]n1 616621760 347127486 /nfs/dbraw/zinc/12/74/86/347127486.db2.gz OTUHWFOEVVJDDG-ZETCQYMHSA-N -1 3 181.243 0.747 10 0 ACAEHM CN1CCCCC[C@H]1c1nnn[n-]1 616621760 347127489 /nfs/dbraw/zinc/12/74/89/347127489.db2.gz OTUHWFOEVVJDDG-ZETCQYMHSA-N -1 3 181.243 0.747 10 0 ACAEHM C1CCN[C@@H](c2nnn[n-]2)CC1 616622758 347128042 /nfs/dbraw/zinc/12/80/42/347128042.db2.gz QYVIRAMGDGMEIY-ZCFIWIBFSA-N -1 3 167.216 0.404 10 0 ACAEHM CN1CCCCC[C@@H]1c1nn[n-]n1 616623600 347128487 /nfs/dbraw/zinc/12/84/87/347128487.db2.gz OTUHWFOEVVJDDG-SSDOTTSWSA-N -1 3 181.243 0.747 10 0 ACAEHM CN1CCCCC[C@@H]1c1nnn[n-]1 616623600 347128491 /nfs/dbraw/zinc/12/84/91/347128491.db2.gz OTUHWFOEVVJDDG-SSDOTTSWSA-N -1 3 181.243 0.747 10 0 ACAEHM C1CCN[C@H](c2nnn[n-]2)CC1 616623746 347129324 /nfs/dbraw/zinc/12/93/24/347129324.db2.gz QYVIRAMGDGMEIY-LURJTMIESA-N -1 3 167.216 0.404 10 0 ACAEHM O=C([O-])N1CCNC[C@H]1c1cnc[nH]1 616636562 347137161 /nfs/dbraw/zinc/13/71/61/347137161.db2.gz UXEUDZLGDZXMDI-ZETCQYMHSA-N -1 3 196.210 0.034 10 0 ACAEHM O=C([O-])N1CCNC[C@@H]1c1cnc[nH]1 616637363 347138066 /nfs/dbraw/zinc/13/80/66/347138066.db2.gz UXEUDZLGDZXMDI-SSDOTTSWSA-N -1 3 196.210 0.034 10 0 ACAEHM CCN1CCO[C@H](C(=O)[O-])CC1 616686436 347167976 /nfs/dbraw/zinc/16/79/76/347167976.db2.gz KIDMMJVPYJJWIL-ZETCQYMHSA-N -1 3 173.212 0.182 10 0 ACAEHM O=C([N-]c1cnoc1)c1cnccn1 623944209 347267471 /nfs/dbraw/zinc/26/74/71/347267471.db2.gz AVQJEGWCVJKAKR-UHFFFAOYSA-N -1 3 190.162 0.717 10 0 ACAEHM C[C@@H]1C[C@H]1NC(=O)c1cc(=O)[n-]cn1 625195171 347283771 /nfs/dbraw/zinc/28/37/71/347283771.db2.gz OVWHBNJYEDRPFN-PHDIDXHHSA-N -1 3 193.206 0.320 10 0 ACAEHM C[C@H]1C[C@@H]1CN(C)Cc1n[n-]c(=O)o1 625483451 347287258 /nfs/dbraw/zinc/28/72/58/347287258.db2.gz IQIIPJHKNLSKMT-NKWVEPMBSA-N -1 3 197.238 0.863 10 0 ACAEHM C[C@@H]1C[C@H]1CN(C)Cc1n[n-]c(=O)o1 625483453 347287312 /nfs/dbraw/zinc/28/73/12/347287312.db2.gz IQIIPJHKNLSKMT-RQJHMYQMSA-N -1 3 197.238 0.863 10 0 ACAEHM C[C@H]1C[C@H]1CN(C)Cc1n[n-]c(=O)o1 625483450 347287397 /nfs/dbraw/zinc/28/73/97/347287397.db2.gz IQIIPJHKNLSKMT-BQBZGAKWSA-N -1 3 197.238 0.863 10 0 ACAEHM C[C@@H]1C[C@@H]1CN(C)Cc1n[n-]c(=O)o1 625483452 347287446 /nfs/dbraw/zinc/28/74/46/347287446.db2.gz IQIIPJHKNLSKMT-RNFRBKRXSA-N -1 3 197.238 0.863 10 0 ACAEHM CC1CN(C(=O)c2cc(=O)[n-]cn2)C1 626670347 347302325 /nfs/dbraw/zinc/30/23/25/347302325.db2.gz WQRUECLQLVCCKU-UHFFFAOYSA-N -1 3 193.206 0.274 10 0 ACAEHM C[C@@H]1CCc2[n-]n(C)c(=O)c21 634582922 347414784 /nfs/dbraw/zinc/41/47/84/347414784.db2.gz GDHLWNRQEOVLAE-VDTYLAMSSA-N -1 3 152.197 0.861 10 0 ACAEHM Cc1[n-]n(C)c(=O)c1C1CC1 634583611 347414834 /nfs/dbraw/zinc/41/48/34/347414834.db2.gz BWIBJSGVZQVBRD-ZETCQYMHSA-N -1 3 152.197 0.861 10 0 ACAEHM C[C@H]1CCc2[n-]n(C)c(=O)c21 634582920 347414853 /nfs/dbraw/zinc/41/48/53/347414853.db2.gz GDHLWNRQEOVLAE-FSPLSTOPSA-N -1 3 152.197 0.861 10 0 ACAEHM C[C@H]1CCc2[n-]n(C)c(=O)c21 634582919 347414969 /nfs/dbraw/zinc/41/49/69/347414969.db2.gz GDHLWNRQEOVLAE-CAHLUQPWSA-N -1 3 152.197 0.861 10 0 ACAEHM Cc1[n-]n(C)c(=O)c1C1CC1 634583610 347415022 /nfs/dbraw/zinc/41/50/22/347415022.db2.gz BWIBJSGVZQVBRD-SSDOTTSWSA-N -1 3 152.197 0.861 10 0 ACAEHM C[C@@H]1CCc2[n-]n(C)c(=O)c21 634582921 347415140 /nfs/dbraw/zinc/41/51/40/347415140.db2.gz GDHLWNRQEOVLAE-IYSWYEEDSA-N -1 3 152.197 0.861 10 0 ACAEHM COCCn1[n-]c2c(c1=O)[C@@H](C)CC2 634596306 347418833 /nfs/dbraw/zinc/41/88/33/347418833.db2.gz BXTQEZYCLUNYDM-IONNQARKSA-N -1 3 196.250 0.877 10 0 ACAEHM COCCn1[n-]c2c(c1=O)[C@H](C)CC2 634596304 347419000 /nfs/dbraw/zinc/41/90/00/347419000.db2.gz BXTQEZYCLUNYDM-APPZFPTMSA-N -1 3 196.250 0.877 10 0 ACAEHM COCCn1[n-]c2c(c1=O)[C@H](C)CC2 634596307 347419017 /nfs/dbraw/zinc/41/90/17/347419017.db2.gz BXTQEZYCLUNYDM-VXNVDRBHSA-N -1 3 196.250 0.877 10 0 ACAEHM Cc1[n-]n(C[C@H](C)O)c(=O)c1C1CC1 634612545 347420002 /nfs/dbraw/zinc/42/00/02/347420002.db2.gz BNAWYNJGHKGSHB-IMTBSYHQSA-N -1 3 196.250 0.612 10 0 ACAEHM Cc1[n-]n(C[C@@H](C)O)c(=O)c1C1CC1 634612544 347420047 /nfs/dbraw/zinc/42/00/47/347420047.db2.gz BNAWYNJGHKGSHB-HZGVNTEJSA-N -1 3 196.250 0.612 10 0 ACAEHM Cc1[n-]n(C[C@H](C)O)c(=O)c1C1CC1 634612547 347420122 /nfs/dbraw/zinc/42/01/22/347420122.db2.gz BNAWYNJGHKGSHB-RCOVLWMOSA-N -1 3 196.250 0.612 10 0 ACAEHM O=c1[n-]cnc2c1CSCC2 25972 351267773 /nfs/dbraw/zinc/26/77/73/351267773.db2.gz NAORJNSNFJUGHU-UHFFFAOYSA-N -1 3 168.221 0.559 10 0 ACAEHM O=c1[n-]c(=O)c(-c2nccs2)c[nH]1 481015 351280668 /nfs/dbraw/zinc/28/06/68/351280668.db2.gz FHPHZBUWFWGTHG-UHFFFAOYSA-N -1 3 195.203 0.187 10 0 ACAEHM O=c1[n-]c(=O)c(-c2ccccn2)c[nH]1 480993 351281357 /nfs/dbraw/zinc/28/13/57/351281357.db2.gz FOBKVGCKGMWLDD-UHFFFAOYSA-N -1 3 189.174 0.125 10 0 ACAEHM CCSCc1c[nH]c(=O)[n-]c1=O 1607380 351289820 /nfs/dbraw/zinc/28/98/20/351289820.db2.gz OBJVUGWTTIGEIY-UHFFFAOYSA-N -1 3 186.236 0.316 10 0 ACAEHM O=c1cc[n-]o1 6091600 351349275 /nfs/dbraw/zinc/34/92/75/351349275.db2.gz UBMXBBULKSCXLZ-UHFFFAOYSA-N -1 3 85.062 0.380 10 0 ACAEHM c1cnc(-c2cnn[n-]2)nc1 9339881 351358373 /nfs/dbraw/zinc/35/83/73/351358373.db2.gz AKVRGYUHJCVPHH-UHFFFAOYSA-N -1 3 147.141 0.262 10 0 ACAEHM c1cnc(-c2c[n-]nn2)nc1 9339881 351358378 /nfs/dbraw/zinc/35/83/78/351358378.db2.gz AKVRGYUHJCVPHH-UHFFFAOYSA-N -1 3 147.141 0.262 10 0 ACAEHM c1cnc(-c2cn[n-]n2)nc1 9339881 351358382 /nfs/dbraw/zinc/35/83/82/351358382.db2.gz AKVRGYUHJCVPHH-UHFFFAOYSA-N -1 3 147.141 0.262 10 0 ACAEHM O=Cc1ccnc(=S)[n-]1 13517203 351370199 /nfs/dbraw/zinc/37/01/99/351370199.db2.gz UNVBYUJTIVXQJU-UHFFFAOYSA-N -1 3 140.167 0.952 10 0 ACAEHM CCCCCc1c(N)nc(N)[n-]c1=O 13858983 351372707 /nfs/dbraw/zinc/37/27/07/351372707.db2.gz VLPILVBCAHWNBC-UHFFFAOYSA-N -1 3 196.254 0.667 10 0 ACAEHM CCOc1nc(=O)[n-]cc1C 14766960 351375835 /nfs/dbraw/zinc/37/58/35/351375835.db2.gz OXAWHRVAWZHIPY-UHFFFAOYSA-N -1 3 154.169 0.477 10 0 in-vitro ACAEHM CC(C)CCNc1cc(=O)[n-]c(=O)[nH]1 27211438 351420976 /nfs/dbraw/zinc/42/09/76/351420976.db2.gz MALQURSGXLGIBR-UHFFFAOYSA-N -1 3 197.238 0.521 10 0 ACAEHM O=c1[n-]cncc1-c1cccnc1 31571202 351423521 /nfs/dbraw/zinc/42/35/21/351423521.db2.gz MKCROUSWZDOODI-UHFFFAOYSA-N -1 3 173.175 0.832 10 0 ACAEHM O=Cc1nnc(-c2ccncc2)[n-]1 32213075 351427671 /nfs/dbraw/zinc/42/76/71/351427671.db2.gz QRXIAHCGICSYLT-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1nc(-c2ccncc2)n[n-]1 32213075 351427674 /nfs/dbraw/zinc/42/76/74/351427674.db2.gz QRXIAHCGICSYLT-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=Cc1n[n-]c(-c2ccncc2)n1 32213075 351427677 /nfs/dbraw/zinc/42/76/77/351427677.db2.gz QRXIAHCGICSYLT-UHFFFAOYSA-N -1 3 174.163 0.679 10 0 ACAEHM O=c1ccnc(-c2cccnc2)[n-]1 34100856 351434780 /nfs/dbraw/zinc/43/47/80/351434780.db2.gz RBYRTULDUOUZQC-UHFFFAOYSA-N -1 3 173.175 0.832 10 0 ACAEHM CC(C)CNc1cc(=O)[n-]c(N)n1 34076037 351435135 /nfs/dbraw/zinc/43/51/35/351435135.db2.gz ADUHAZFLHLOTSR-UHFFFAOYSA-N -1 3 182.227 0.420 10 0 ACAEHM CC(C)C[C@@H](C)N1CC(=O)[N-]C1=O 34278707 351438074 /nfs/dbraw/zinc/43/80/74/351438074.db2.gz YFYTVHIRJDSDPJ-SSDOTTSWSA-N -1 3 184.239 0.973 10 0 ACAEHM CC(C)C[C@H](C)N1CC(=O)[N-]C1=O 34278708 351437883 /nfs/dbraw/zinc/43/78/83/351437883.db2.gz YFYTVHIRJDSDPJ-ZETCQYMHSA-N -1 3 184.239 0.973 10 0 ACAEHM O=Cc1cc(C=O)[n-]n1 34557653 351442598 /nfs/dbraw/zinc/44/25/98/351442598.db2.gz XVFLZXZCXWMSFU-UHFFFAOYSA-N -1 3 124.099 0.035 10 0 ACAEHM O=Cc1nc[n-]c1C=O 34572293 351443676 /nfs/dbraw/zinc/44/36/76/351443676.db2.gz MQTWXDGRICWYJK-UHFFFAOYSA-N -1 3 124.099 0.035 10 0 ACAEHM C[C@@H]1CN(C[C@@H](C)C(=O)[O-])CCO1 35759309 351453569 /nfs/dbraw/zinc/45/35/69/351453569.db2.gz WLWFNYIZSGVIBX-HTQZYQBOSA-N -1 3 187.239 0.428 10 0 ACAEHM O=c1ccnc(C[C@@H]2CCCO2)[n-]1 36882082 351459654 /nfs/dbraw/zinc/45/96/54/351459654.db2.gz GRSLYQHYUHDDNP-ZETCQYMHSA-N -1 3 180.207 0.491 10 0 ACAEHM O=c1ccnc(Cc2ccccn2)[n-]1 36882079 351459786 /nfs/dbraw/zinc/45/97/86/351459786.db2.gz AQVIQBFBFZRUCJ-UHFFFAOYSA-N -1 3 187.202 0.756 10 0 ACAEHM O=c1ccnc(C[C@H]2CCCO2)[n-]1 36882083 351460409 /nfs/dbraw/zinc/46/04/09/351460409.db2.gz GRSLYQHYUHDDNP-SSDOTTSWSA-N -1 3 180.207 0.491 10 0 ACAEHM CC[C@@H](C)N1CC(=O)[N-]C1=O 37475277 351468955 /nfs/dbraw/zinc/46/89/55/351468955.db2.gz YKOPBYPLZBBEQR-RXMQYKEDSA-N -1 3 156.185 0.337 10 0 ACAEHM C[C@@H]1N[C@H](C(=O)[O-])CCS1 37737287 351472647 /nfs/dbraw/zinc/47/26/47/351472647.db2.gz NNWHFTTZUVDJCA-UHNVWZDZSA-N -1 3 161.226 0.512 10 0 ACAEHM C[C@@H]1N[C@@H](C(=O)[O-])CCS1 37737289 351473016 /nfs/dbraw/zinc/47/30/16/351473016.db2.gz NNWHFTTZUVDJCA-RFZPGFLSSA-N -1 3 161.226 0.512 10 0 ACAEHM CCOc1cc(=O)[n-]cn1 39052903 351486024 /nfs/dbraw/zinc/48/60/24/351486024.db2.gz GACYUQTWMKASGC-UHFFFAOYSA-N -1 3 140.142 0.169 10 0 ACAEHM c1cc2s[n-]nc-2n1 39095383 351491239 /nfs/dbraw/zinc/49/12/39/351491239.db2.gz RZZFVKWGGPNTIW-UHFFFAOYSA-N -1 3 125.156 0.971 10 0 ACAEHM [O-]n1ncc2cccc(O)c21 39133726 351494514 /nfs/dbraw/zinc/49/45/14/351494514.db2.gz HKHKPRQZMIAVOF-UHFFFAOYSA-N -1 3 150.137 0.979 10 0 ACAEHM CC(C)CCNc1nc[n-]c(=O)c1N 40796414 351511383 /nfs/dbraw/zinc/51/13/83/351511383.db2.gz VWHNBCPFTXVPQC-UHFFFAOYSA-N -1 3 196.254 0.810 10 0 ACAEHM CC[C@@H](C)Nc1nc[n-]c(=O)c1N 40796499 351512009 /nfs/dbraw/zinc/51/20/09/351512009.db2.gz IYQOSJMZZUNNKF-RXMQYKEDSA-N -1 3 182.227 0.563 10 0 ACAEHM C[C@@H]1CCC[C@](N)(c2n[nH]c(=O)[n-]2)C1 42040149 351520178 /nfs/dbraw/zinc/52/01/78/351520178.db2.gz CPUBUZIUSVZEKK-HZGVNTEJSA-N -1 3 196.254 0.462 10 0 ACAEHM C[C@@H]1CCC[C@@](N)(c2n[nH]c(=O)[n-]2)C1 42040155 351519924 /nfs/dbraw/zinc/51/99/24/351519924.db2.gz CPUBUZIUSVZEKK-MUWHJKNJSA-N -1 3 196.254 0.462 10 0 ACAEHM C[C@@H]1N[C@H](C)c2[n-][nH]c(=O)c21 45821555 351544105 /nfs/dbraw/zinc/54/41/05/351544105.db2.gz WVUOMBXSERHHOX-IUYQGCFVSA-N -1 3 153.185 0.841 10 0 ACAEHM O=c1cnc2c([O-])cccc2[nH]1 45823621 351544329 /nfs/dbraw/zinc/54/43/29/351544329.db2.gz AVGWOAGRYJYVAC-UHFFFAOYSA-N -1 3 162.148 0.629 10 0 ACAEHM C[C@@H]1N[C@@H](C)c2c1[n-][nH]c2=O 45821551 351544751 /nfs/dbraw/zinc/54/47/51/351544751.db2.gz WVUOMBXSERHHOX-IMJSIDKUSA-N -1 3 153.185 0.841 10 0 ACAEHM O=c1cnc2cccc([O-])c2[nH]1 45823623 351544760 /nfs/dbraw/zinc/54/47/60/351544760.db2.gz GTILVJOSRGCKTG-UHFFFAOYSA-N -1 3 162.148 0.629 10 0 ACAEHM C[C@@H]1N[C@H](C)c2c1[n-][nH]c2=O 45821549 351544901 /nfs/dbraw/zinc/54/49/01/351544901.db2.gz WVUOMBXSERHHOX-DMTCNVIQSA-N -1 3 153.185 0.841 10 0 ACAEHM CCOCc1n[n-]sc1=NN 51148510 351556577 /nfs/dbraw/zinc/55/65/77/351556577.db2.gz YLECPPIFDNEEKO-UHFFFAOYSA-N -1 3 174.229 0.360 10 0 ACAEHM O=c1ccnc([C@@H]2CCOC2)[n-]1 51691271 351559096 /nfs/dbraw/zinc/55/90/96/351559096.db2.gz ZRAKGEZKCSUYIJ-ZCFIWIBFSA-N -1 3 166.180 0.274 10 0 ACAEHM O=c1ccnc([C@H]2CCOC2)[n-]1 51691272 351559286 /nfs/dbraw/zinc/55/92/86/351559286.db2.gz ZRAKGEZKCSUYIJ-LURJTMIESA-N -1 3 166.180 0.274 10 0 ACAEHM O=c1[n-]c2c(F)c(F)ccc2c(=O)o1 62821949 351589594 /nfs/dbraw/zinc/58/95/94/351589594.db2.gz YGZKYNDUEWZXRC-UHFFFAOYSA-N -1 3 199.112 0.760 10 0 ACAEHM O=c1ccnc([C@@H]2CCCCN2)[n-]1 71024784 351609890 /nfs/dbraw/zinc/60/98/90/351609890.db2.gz UOSXMTWEICPWGD-ZETCQYMHSA-N -1 3 179.223 0.585 10 0 ACAEHM O=c1ccnc([C@H]2CCCCN2)[n-]1 71024785 351609986 /nfs/dbraw/zinc/60/99/86/351609986.db2.gz UOSXMTWEICPWGD-SSDOTTSWSA-N -1 3 179.223 0.585 10 0 ACAEHM C[C@@H]1N[C@H](C(=O)[O-])Cc2[nH]cnc21 71478767 351610671 /nfs/dbraw/zinc/61/06/71/351610671.db2.gz XTSJJYNGLGHMEP-NJGYIYPDSA-N -1 3 181.195 0.070 10 0 ACAEHM C[C@@H]1N[C@H](C(=O)[O-])Cc2nc[nH]c21 71478767 351610675 /nfs/dbraw/zinc/61/06/75/351610675.db2.gz XTSJJYNGLGHMEP-NJGYIYPDSA-N -1 3 181.195 0.070 10 0 ACAEHM C[C@@H]1N[C@@H](C(=O)[O-])Cc2[nH]cnc21 71478762 351610726 /nfs/dbraw/zinc/61/07/26/351610726.db2.gz XTSJJYNGLGHMEP-UJURSFKZSA-N -1 3 181.195 0.070 10 0 ACAEHM C[C@@H]1N[C@@H](C(=O)[O-])Cc2nc[nH]c21 71478762 351610729 /nfs/dbraw/zinc/61/07/29/351610729.db2.gz XTSJJYNGLGHMEP-UJURSFKZSA-N -1 3 181.195 0.070 10 0 ACAEHM O=Cc1cnc(Cl)[n-]1 77054733 351626308 /nfs/dbraw/zinc/62/63/08/351626308.db2.gz FEHGRRSOGWDXJO-UHFFFAOYSA-N -1 3 130.534 0.876 10 0 ACAEHM O=Cc1c[n-]c(Cl)n1 77054733 351626312 /nfs/dbraw/zinc/62/63/12/351626312.db2.gz FEHGRRSOGWDXJO-UHFFFAOYSA-N -1 3 130.534 0.876 10 0 ACAEHM CCOn1[n-]cc2c(=O)ccc(N)c1-2 89200762 351663133 /nfs/dbraw/zinc/66/31/33/351663133.db2.gz GRUVNRHUDRWGFP-UHFFFAOYSA-N -1 3 193.206 0.773 10 0 ACAEHM CCOn1ncc2c([O-])ccc(N)c21 89200762 351663136 /nfs/dbraw/zinc/66/31/36/351663136.db2.gz GRUVNRHUDRWGFP-UHFFFAOYSA-N -1 3 193.206 0.773 10 0 ACAEHM O=c1[n-]cc2[nH]ccc2c1F 89212940 351664291 /nfs/dbraw/zinc/66/42/91/351664291.db2.gz FFCWYQNKZMUMLP-UHFFFAOYSA-N -1 3 152.128 0.995 10 0 ACAEHM OCc1nc2c(Cl)ncnc2[n-]1 96311625 351680759 /nfs/dbraw/zinc/68/07/59/351680759.db2.gz JGGIXJCEHBEIRQ-UHFFFAOYSA-N -1 3 184.586 0.499 10 0 ACAEHM O=c1[n-]cncc1-c1ccc(F)nc1 96312672 351680816 /nfs/dbraw/zinc/68/08/16/351680816.db2.gz OPBFJQNKFPSZGK-UHFFFAOYSA-N -1 3 191.165 0.971 10 0 ACAEHM O=c1cccc2[n-][nH]cc1-2 100491331 351697899 /nfs/dbraw/zinc/69/78/99/351697899.db2.gz FYKGXYNPTUSSHT-UHFFFAOYSA-N -1 3 134.138 0.808 10 0 ACAEHM Nc1cc2[n-][nH]cc-2c(=O)c1 138340484 351742604 /nfs/dbraw/zinc/74/26/04/351742604.db2.gz SDYLHCXGPZADGO-UHFFFAOYSA-N -1 3 149.153 0.390 10 0 in-vitro ACAEHM O=c1cc2[n-][nH]cc-2c(O)c1 138340598 351742968 /nfs/dbraw/zinc/74/29/68/351742968.db2.gz AJUBTGVRCHCNIS-UHFFFAOYSA-N -1 3 150.137 0.513 10 0 ACAEHM O=c1cc(O)cc2[n-][nH]cc1-2 138340598 351742971 /nfs/dbraw/zinc/74/29/71/351742971.db2.gz AJUBTGVRCHCNIS-UHFFFAOYSA-N -1 3 150.137 0.513 10 0 ACAEHM CC1(Nc2nc[n-]c(=O)c2N)CC1 165936243 351767004 /nfs/dbraw/zinc/76/70/04/351767004.db2.gz DHBPZXBIVXTSGQ-UHFFFAOYSA-N -1 3 180.211 0.317 10 0 ACAEHM CC1(Nc2cc(=O)[n-]cn2)CC1 165936005 351767011 /nfs/dbraw/zinc/76/70/11/351767011.db2.gz SPHXYIRHQIIERY-UHFFFAOYSA-N -1 3 165.196 0.734 10 0 ACAEHM CC1(Nc2nc[n-]c(=O)c2N)CCC1 165937567 351767019 /nfs/dbraw/zinc/76/70/19/351767019.db2.gz XHERJQJYXAOLFW-UHFFFAOYSA-N -1 3 194.238 0.707 10 0 ACAEHM CC(=O)C1=C(O)C(=C(C)[O-])CC1 198712052 351779087 /nfs/dbraw/zinc/77/90/87/351779087.db2.gz ZLASDIPTJBGRBZ-YUMQZZPRSA-N -1 3 168.192 0.760 10 0 ACAEHM Cc1cc([O-])cnc1CO 201791894 351781960 /nfs/dbraw/zinc/78/19/60/351781960.db2.gz YSHXEAKXTDVJCG-UHFFFAOYSA-N -1 3 139.154 0.588 10 0 ACAEHM CCCCc1nc2c[nH+][n-]c([O-])c-2n1 216005664 351786987 /nfs/dbraw/zinc/78/69/87/351786987.db2.gz CMRGQRKSRIRJDE-UHFFFAOYSA-N -1 3 192.222 0.989 10 0 ACAEHM COc1c[n-]c(F)cc1=O 238409187 351821241 /nfs/dbraw/zinc/82/12/41/351821241.db2.gz UCIHOOGAZYFLHB-UHFFFAOYSA-N -1 3 143.117 0.935 10 0 ACAEHM C[C@@H]1Sc2nc[n-]c(=O)c2[C@H]1N 257351703 351849684 /nfs/dbraw/zinc/84/96/84/351849684.db2.gz GQOXCVICABBMCT-UCORVYFPSA-N -1 3 183.236 0.676 10 0 ACAEHM C[C@@H]1Sc2nc[n-]c(=O)c2[C@@H]1N 257351705 351849721 /nfs/dbraw/zinc/84/97/21/351849721.db2.gz GQOXCVICABBMCT-WVZVXSGGSA-N -1 3 183.236 0.676 10 0 ACAEHM CCn1[n-]cc(CN)c1=O 257864459 351853248 /nfs/dbraw/zinc/85/32/48/351853248.db2.gz CYCXPJLINUZGOS-UHFFFAOYSA-N -1 3 141.174 0.067 10 0 ACAEHM CNCc1oncc1C(=O)[O-] 257853161 351853490 /nfs/dbraw/zinc/85/34/90/351853490.db2.gz ABNCHTYZOXDNLH-UHFFFAOYSA-N -1 3 156.141 0.092 10 0 ACAEHM CCCn1[n-]cc(CN)c1=O 257982054 351856702 /nfs/dbraw/zinc/85/67/02/351856702.db2.gz NQGCEDWDPOEJNO-UHFFFAOYSA-N -1 3 155.201 0.457 10 0 ACAEHM CC(C)(N)c1ocnc1C(=O)[O-] 258048239 351858322 /nfs/dbraw/zinc/85/83/22/351858322.db2.gz QXIRGVNYHLRWEB-UHFFFAOYSA-N -1 3 170.168 0.567 10 0 ACAEHM CC(C)(C)n1[n-]cc(CN)c1=O 258565373 351864436 /nfs/dbraw/zinc/86/44/36/351864436.db2.gz QZJVCTXFLJJFCH-LURJTMIESA-N -1 3 169.228 0.188 10 0 ACAEHM CC(C)(C)n1[n-]cc(CN)c1=O 258565377 351864590 /nfs/dbraw/zinc/86/45/90/351864590.db2.gz QZJVCTXFLJJFCH-ZCFIWIBFSA-N -1 3 169.228 0.188 10 0 ACAEHM CC(C)(C)n1[n-]cc(CN)c1=O 258649547 351865608 /nfs/dbraw/zinc/86/56/08/351865608.db2.gz ZIQDUWNBCGWVFH-UHFFFAOYSA-N -1 3 169.228 0.802 10 0 ACAEHM O=C([O-])C1(O)CCN(C2CC2)CC1 259599429 351876853 /nfs/dbraw/zinc/87/68/53/351876853.db2.gz DBTCLQZAFMVFCN-UHFFFAOYSA-N -1 3 185.223 0.060 10 0 ACAEHM CN1CCC(c2n[nH]c(=O)[n-]2)CC1 259595376 351876938 /nfs/dbraw/zinc/87/69/38/351876938.db2.gz CWHGLJOXYCBAOK-UHFFFAOYSA-N -1 3 182.227 0.320 10 0 ACAEHM O=C([O-])c1cnccc1N1CCC1 259874917 351881365 /nfs/dbraw/zinc/88/13/65/351881365.db2.gz YAAIGOZRFCZNBA-UHFFFAOYSA-N -1 3 178.191 0.990 10 0 ACAEHM COC(=O)c1sc(C)nc1[O-] 260200750 351884161 /nfs/dbraw/zinc/88/41/61/351884161.db2.gz QMOFPUXQDGGQTE-UHFFFAOYSA-N -1 3 173.193 0.944 10 0 ACAEHM CCOC(=O)c1ccc([O-])c(N)n1 260354248 351884874 /nfs/dbraw/zinc/88/48/74/351884874.db2.gz DKWZKQUQDUTMPH-UHFFFAOYSA-N -1 3 182.179 0.546 10 0 ACAEHM CCc1nnc(C(=O)OC)[n-]1 261081584 351889172 /nfs/dbraw/zinc/88/91/72/351889172.db2.gz SCGSCPLVGJPNGM-UHFFFAOYSA-N -1 3 155.157 0.154 10 0 ACAEHM CCc1n[n-]c(C(=O)OC)n1 261081584 351889175 /nfs/dbraw/zinc/88/91/75/351889175.db2.gz SCGSCPLVGJPNGM-UHFFFAOYSA-N -1 3 155.157 0.154 10 0 ACAEHM CCc1nc(C(=O)OC)n[n-]1 261081584 351889178 /nfs/dbraw/zinc/88/91/78/351889178.db2.gz SCGSCPLVGJPNGM-UHFFFAOYSA-N -1 3 155.157 0.154 10 0 ACAEHM N#CC(CC(F)F)C(=O)[O-] 261197828 351890186 /nfs/dbraw/zinc/89/01/86/351890186.db2.gz VCKUBIHBABRVSV-GSVOUGTGSA-N -1 3 149.096 0.866 10 0 ACAEHM N#CC(CC(F)F)C(=O)[O-] 261197829 351890218 /nfs/dbraw/zinc/89/02/18/351890218.db2.gz VCKUBIHBABRVSV-VKHMYHEASA-N -1 3 149.096 0.866 10 0 ACAEHM Cc1ncc([O-])cc1C=O 299889859 351893511 /nfs/dbraw/zinc/89/35/11/351893511.db2.gz PVKKEJAJPHWOLD-UHFFFAOYSA-N -1 3 137.138 0.908 10 0 ACAEHM Cc1ncc([O-])cc1C(N)=O 299890170 351893515 /nfs/dbraw/zinc/89/35/15/351893515.db2.gz VGWMQIIGUXIALI-UHFFFAOYSA-N -1 3 152.153 0.195 10 0 ACAEHM CC(C)[C@H](C1CC1)N1CC(=O)[N-]C1=O 306221161 351909301 /nfs/dbraw/zinc/90/93/01/351909301.db2.gz VUDAWPCQQUWAPR-SECBINFHSA-N -1 3 196.250 0.973 10 0 ACAEHM CC(C)[C@@H](C1CC1)N1CC(=O)[N-]C1=O 306221162 351909481 /nfs/dbraw/zinc/90/94/81/351909481.db2.gz VUDAWPCQQUWAPR-VIFPVBQESA-N -1 3 196.250 0.973 10 0 ACAEHM CNC(=O)c1cc(Cl)[n-]c(=O)c1 306492754 351937579 /nfs/dbraw/zinc/93/75/79/351937579.db2.gz RASNSVOVCYWUCS-UHFFFAOYSA-N -1 3 186.598 0.800 10 0 ACAEHM C/C(=C/C(=O)[O-])CN1CC=CC1 306553116 351945516 /nfs/dbraw/zinc/94/55/16/351945516.db2.gz KRFQLUVCIBJSSI-VURMDHGXSA-N -1 3 167.208 0.889 10 0 ACAEHM O[C@H]1CCCC[C@H]1[N-]c1nnco1 306720624 351959185 /nfs/dbraw/zinc/95/91/85/351959185.db2.gz CXLIMOOAEWAQAU-RQJHMYQMSA-N -1 3 183.211 0.785 10 0 ACAEHM Nc1c([O-])cncc1F 306908682 351973215 /nfs/dbraw/zinc/97/32/15/351973215.db2.gz GJWPPSLKBIUSHB-UHFFFAOYSA-N -1 3 128.106 0.509 10 0 ACAEHM CN(C)c1ncncc1[O-] 307260353 351998834 /nfs/dbraw/zinc/99/88/34/351998834.db2.gz SOGRSFRXDSKWFT-UHFFFAOYSA-N -1 3 139.158 0.248 10 0 ACAEHM C[C@H]1CC[C@H]1NC(=O)c1c[n-]nn1 307415089 352011048 /nfs/dbraw/zinc/01/10/48/352011048.db2.gz XIYHNXPIJLJODG-NTSWFWBYSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1CC[C@H]1NC(=O)c1cnn[n-]1 307415089 352011051 /nfs/dbraw/zinc/01/10/51/352011051.db2.gz XIYHNXPIJLJODG-NTSWFWBYSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1CC[C@H]1NC(=O)c1cn[n-]n1 307415089 352011053 /nfs/dbraw/zinc/01/10/53/352011053.db2.gz XIYHNXPIJLJODG-NTSWFWBYSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1CC[C@@H]1NC(=O)c1c[n-]nn1 307415091 352011188 /nfs/dbraw/zinc/01/11/88/352011188.db2.gz XIYHNXPIJLJODG-RITPCOANSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1CC[C@@H]1NC(=O)c1cnn[n-]1 307415091 352011192 /nfs/dbraw/zinc/01/11/92/352011192.db2.gz XIYHNXPIJLJODG-RITPCOANSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1CC[C@@H]1NC(=O)c1cn[n-]n1 307415091 352011196 /nfs/dbraw/zinc/01/11/96/352011196.db2.gz XIYHNXPIJLJODG-RITPCOANSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1CC[C@H]1NC(=O)c1c[n-]nn1 307415090 352011483 /nfs/dbraw/zinc/01/14/83/352011483.db2.gz XIYHNXPIJLJODG-PHDIDXHHSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1CC[C@H]1NC(=O)c1cnn[n-]1 307415090 352011488 /nfs/dbraw/zinc/01/14/88/352011488.db2.gz XIYHNXPIJLJODG-PHDIDXHHSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1CC[C@H]1NC(=O)c1cn[n-]n1 307415090 352011491 /nfs/dbraw/zinc/01/14/91/352011491.db2.gz XIYHNXPIJLJODG-PHDIDXHHSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1CC[C@@H]1NC(=O)c1c[n-]nn1 307415092 352011520 /nfs/dbraw/zinc/01/15/20/352011520.db2.gz XIYHNXPIJLJODG-WDSKDSINSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1CC[C@@H]1NC(=O)c1cnn[n-]1 307415092 352011524 /nfs/dbraw/zinc/01/15/24/352011524.db2.gz XIYHNXPIJLJODG-WDSKDSINSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1CC[C@@H]1NC(=O)c1cn[n-]n1 307415092 352011527 /nfs/dbraw/zinc/01/15/27/352011527.db2.gz XIYHNXPIJLJODG-WDSKDSINSA-N -1 3 180.211 0.333 10 0 ACAEHM CNc1ncncc1[O-] 307539705 352021395 /nfs/dbraw/zinc/02/13/95/352021395.db2.gz YUPHRWCPRVNPFQ-UHFFFAOYSA-N -1 3 125.131 0.224 10 0 ACAEHM C[C@H]([N-]S(C)(=O)=O)C(F)F 307602981 352025073 /nfs/dbraw/zinc/02/50/73/352025073.db2.gz YCRJYKCLVNNTPN-VKHMYHEASA-N -1 3 173.184 0.189 10 0 ACAEHM C[C@@H]([N-]S(C)(=O)=O)C(F)F 307602980 352025155 /nfs/dbraw/zinc/02/51/55/352025155.db2.gz YCRJYKCLVNNTPN-GSVOUGTGSA-N -1 3 173.184 0.189 10 0 ACAEHM CCS(=O)(=O)[N-][C@H](C)C(F)F 307653305 352029464 /nfs/dbraw/zinc/02/94/64/352029464.db2.gz LGIADRNTWULNDL-SCSAIBSYSA-N -1 3 187.211 0.579 10 0 ACAEHM CCS(=O)(=O)[N-][C@@H](C)C(F)F 307653304 352029484 /nfs/dbraw/zinc/02/94/84/352029484.db2.gz LGIADRNTWULNDL-BYPYZUCNSA-N -1 3 187.211 0.579 10 0 ACAEHM CCS(=O)(=O)[N-]C1(C(F)F)CC1 335071965 352088396 /nfs/dbraw/zinc/08/83/96/352088396.db2.gz KRQQLXQYPHNXHO-UHFFFAOYSA-N -1 3 199.222 0.723 10 0 ACAEHM C[C@@H]1C[C@@H](C)N1Cc1nc(=O)n(C)[n-]1 335735320 352110493 /nfs/dbraw/zinc/11/04/93/352110493.db2.gz YFRJHRGGSPIENB-RNFRBKRXSA-N -1 3 196.254 0.091 10 0 ACAEHM O=C([N-]OCCO)[C@@H]1CCCC12CC2 529061992 352181700 /nfs/dbraw/zinc/18/17/00/352181700.db2.gz FFAJKNCVCSDXSC-QMMMGPOBSA-N -1 3 199.250 0.607 10 0 ACAEHM O=c1[n-]cnc2c1CCOCC2 575444713 352206779 /nfs/dbraw/zinc/20/67/79/352206779.db2.gz AKSDIEJHUIFYJD-LURJTMIESA-N -1 3 166.180 0.423 10 0 ACAEHM O=c1[n-]cnc2c1CCOCC2 575444714 352206889 /nfs/dbraw/zinc/20/68/89/352206889.db2.gz AKSDIEJHUIFYJD-ZCFIWIBFSA-N -1 3 166.180 0.423 10 0 ACAEHM c1cc(Cc2nnn[n-]2)sn1 575450886 352211878 /nfs/dbraw/zinc/21/18/78/352211878.db2.gz DNBMDKAKHREHKQ-UHFFFAOYSA-N -1 3 167.197 0.247 10 0 ACAEHM c1cc(Cc2nn[n-]n2)sn1 575450886 352211880 /nfs/dbraw/zinc/21/18/80/352211880.db2.gz DNBMDKAKHREHKQ-UHFFFAOYSA-N -1 3 167.197 0.247 10 0 ACAEHM Cc1cccn1Cc1nnn[n-]1 575451293 352213562 /nfs/dbraw/zinc/21/35/62/352213562.db2.gz SOKASOUCYQLZHY-UHFFFAOYSA-N -1 3 163.184 0.358 10 0 ACAEHM Cc1cccn1Cc1nn[n-]n1 575451293 352213563 /nfs/dbraw/zinc/21/35/63/352213563.db2.gz SOKASOUCYQLZHY-UHFFFAOYSA-N -1 3 163.184 0.358 10 0 ACAEHM CC(F)(F)Cc1nnn[n-]1 575451509 352214609 /nfs/dbraw/zinc/21/46/09/352214609.db2.gz IMPKVDNNIPAJAJ-UHFFFAOYSA-N -1 3 148.116 0.397 10 0 ACAEHM Cc1nc(-c2nnn[n-]2)[nH]c1C 575452177 352216979 /nfs/dbraw/zinc/21/69/79/352216979.db2.gz SKVKQHTZDXFCEP-UHFFFAOYSA-N -1 3 164.172 0.207 10 0 ACAEHM Cc1nnccc1-c1n[nH]c(=S)[n-]1 575453361 352219858 /nfs/dbraw/zinc/21/98/58/352219858.db2.gz HJBLLQGXASPCJI-UHFFFAOYSA-N -1 3 193.235 0.859 10 0 ACAEHM Cn1ccc(Cc2n[nH]c(=S)[n-]2)n1 575453662 352221093 /nfs/dbraw/zinc/22/10/93/352221093.db2.gz KRAQOKWJRKPDBB-UHFFFAOYSA-N -1 3 195.251 0.418 10 0 ACAEHM O=c1[n-]nc(-c2ccns2)o1 575453809 352221943 /nfs/dbraw/zinc/22/19/43/352221943.db2.gz FSJZMJXYFAPDKD-UHFFFAOYSA-N -1 3 169.165 0.899 10 0 ACAEHM Nc1nc(-c2ccns2)n[n-]1 575454844 352226353 /nfs/dbraw/zinc/22/63/53/352226353.db2.gz ZAEITKZNLKIHMF-UHFFFAOYSA-N -1 3 167.197 0.341 10 0 ACAEHM NCC(=O)Nc1cccc(F)c1[O-] 575455816 352227798 /nfs/dbraw/zinc/22/77/98/352227798.db2.gz CNOCEQONZQKKCO-UHFFFAOYSA-N -1 3 184.170 0.429 10 0 ACAEHM CN(C)C(=O)c1csc(=NN)[n-]1 575455987 352228415 /nfs/dbraw/zinc/22/84/15/352228415.db2.gz GMSCDBJYGJRATB-UHFFFAOYSA-N -1 3 186.240 0.131 10 0 ACAEHM O=c1cc(N2CC=CCN2)nc[n-]1 575456234 352229051 /nfs/dbraw/zinc/22/90/51/352229051.db2.gz OLVQWZHZNAFACA-UHFFFAOYSA-N -1 3 178.195 0.063 10 0 ACAEHM NCc1c[n-]n(-c2nccs2)c1=O 575456389 352229603 /nfs/dbraw/zinc/22/96/03/352229603.db2.gz MEAZEBRJJRAAGS-UHFFFAOYSA-N -1 3 196.235 0.493 10 0 ACAEHM NCc1c[n-]n(-c2nccs2)c1=O 575457588 352232520 /nfs/dbraw/zinc/23/25/20/352232520.db2.gz QCCWNOCRMLXHTN-RXMQYKEDSA-N -1 3 196.235 0.050 10 0 ACAEHM NCc1c[n-]n(-c2nccs2)c1=O 575457589 352232680 /nfs/dbraw/zinc/23/26/80/352232680.db2.gz QCCWNOCRMLXHTN-YFKPBYRVSA-N -1 3 196.235 0.050 10 0 ACAEHM Cc1cnccc1-n1cnc(=O)[n-]1 575457631 352233270 /nfs/dbraw/zinc/23/32/70/352233270.db2.gz WQCKAEAOBLBUCQ-UHFFFAOYSA-N -1 3 176.179 0.676 10 0 ACAEHM CN1CCC[C@@H](c2n[n-]c(=S)[nH]2)C1 575457878 352233938 /nfs/dbraw/zinc/23/39/38/352233938.db2.gz KUPJLBGMGXDNTF-ZCFIWIBFSA-N -1 3 198.295 0.903 10 0 ACAEHM CN1CCC[C@H](c2n[n-]c(=S)[nH]2)C1 575457877 352234307 /nfs/dbraw/zinc/23/43/07/352234307.db2.gz KUPJLBGMGXDNTF-LURJTMIESA-N -1 3 198.295 0.903 10 0 ACAEHM O=C([O-])C1(O)CN(C2CCCC2)C1 575458908 352238525 /nfs/dbraw/zinc/23/85/25/352238525.db2.gz IJZPLOVIFYHIEH-UHFFFAOYSA-N -1 3 185.223 0.060 10 0 ACAEHM Cn1nccc1-c1cnc[n-]c1=O 575459081 352239228 /nfs/dbraw/zinc/23/92/28/352239228.db2.gz BXVKRAISUZHCKM-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM O=C([O-])[C@@H]1CCN1C1CC(F)(F)C1 575459178 352239671 /nfs/dbraw/zinc/23/96/71/352239671.db2.gz ZFSHILVAOZMWEG-LURJTMIESA-N -1 3 191.177 0.943 10 0 ACAEHM O=C([O-])[C@H]1CCN1C1CC(F)(F)C1 575459179 352240062 /nfs/dbraw/zinc/24/00/62/352240062.db2.gz ZFSHILVAOZMWEG-ZCFIWIBFSA-N -1 3 191.177 0.943 10 0 ACAEHM CCc1nc(=N)nc2[nH][n-]cc1-2 575460583 352243928 /nfs/dbraw/zinc/24/39/28/352243928.db2.gz LSVGLYOQNXLVHP-UHFFFAOYSA-N -1 3 163.184 0.279 10 0 ACAEHM O=C(Nc1ccns1)c1cnn[n-]1 575460722 352244588 /nfs/dbraw/zinc/24/45/88/352244588.db2.gz QRUKURTYXFAHHP-UHFFFAOYSA-N -1 3 195.207 0.514 10 0 ACAEHM O=C(Nc1ccns1)c1c[n-]nn1 575460722 352244591 /nfs/dbraw/zinc/24/45/91/352244591.db2.gz QRUKURTYXFAHHP-UHFFFAOYSA-N -1 3 195.207 0.514 10 0 ACAEHM O=C(Nc1ccns1)c1cn[n-]n1 575460722 352244595 /nfs/dbraw/zinc/24/45/95/352244595.db2.gz QRUKURTYXFAHHP-UHFFFAOYSA-N -1 3 195.207 0.514 10 0 ACAEHM Cn1nc(Cc2nnn[n-]2)cc1Cl 575461293 352246953 /nfs/dbraw/zinc/24/69/53/352246953.db2.gz WNLRXGKRSTVEMG-UHFFFAOYSA-N -1 3 198.617 0.177 10 0 ACAEHM Cn1cncc1-c1cnc[n-]c1=O 575461380 352247098 /nfs/dbraw/zinc/24/70/98/352247098.db2.gz BZTMJJNKPXTXBM-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CN1CC[C@H](c2nc(=N)s[n-]2)C1 575461521 352247935 /nfs/dbraw/zinc/24/79/35/352247935.db2.gz OPGWQLDDMYKFAV-YFKPBYRVSA-N -1 3 184.268 0.370 10 0 ACAEHM CN1CC[C@@H](c2nc(=N)s[n-]2)C1 575461519 352248302 /nfs/dbraw/zinc/24/83/02/352248302.db2.gz OPGWQLDDMYKFAV-RXMQYKEDSA-N -1 3 184.268 0.370 10 0 ACAEHM Cc1cc([N-]c2nn[n-]n2)cc[nH+]1 575461746 352248925 /nfs/dbraw/zinc/24/89/25/352248925.db2.gz VUFHWFCXBZHLQU-UHFFFAOYSA-N -1 3 176.183 0.069 10 0 ACAEHM FC1(F)C[C@H]1Cc1nnn[n-]1 575463344 352254338 /nfs/dbraw/zinc/25/43/38/352254338.db2.gz LMTBFCUBFGNKFK-GSVOUGTGSA-N -1 3 160.127 0.397 10 0 ACAEHM FC1(F)C[C@H]1Cc1nn[n-]n1 575463344 352254343 /nfs/dbraw/zinc/25/43/43/352254343.db2.gz LMTBFCUBFGNKFK-GSVOUGTGSA-N -1 3 160.127 0.397 10 0 ACAEHM S=c1[n-]c([C@]23COC[C@H]2C3)n[nH]1 575463320 352254356 /nfs/dbraw/zinc/25/43/56/352254356.db2.gz GKUYUTFOGPATJG-CLZZGJSISA-N -1 3 183.236 0.381 10 0 ACAEHM FC1(F)C[C@@H]1Cc1nnn[n-]1 575463345 352254373 /nfs/dbraw/zinc/25/43/73/352254373.db2.gz LMTBFCUBFGNKFK-VKHMYHEASA-N -1 3 160.127 0.397 10 0 ACAEHM FC1(F)C[C@@H]1Cc1nn[n-]n1 575463345 352254377 /nfs/dbraw/zinc/25/43/77/352254377.db2.gz LMTBFCUBFGNKFK-VKHMYHEASA-N -1 3 160.127 0.397 10 0 ACAEHM S=c1[n-]c([C@@]23COC[C@@H]2C3)n[nH]1 575463322 352254453 /nfs/dbraw/zinc/25/44/53/352254453.db2.gz GKUYUTFOGPATJG-FFWSUHOLSA-N -1 3 183.236 0.381 10 0 ACAEHM Cc1ncc(C(=O)c2cnn[n-]2)s1 575463351 352254604 /nfs/dbraw/zinc/25/46/04/352254604.db2.gz MQADZFWKSHFUQF-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1ncc(C(=O)c2c[n-]nn2)s1 575463351 352254607 /nfs/dbraw/zinc/25/46/07/352254607.db2.gz MQADZFWKSHFUQF-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1ncc(C(=O)c2cn[n-]n2)s1 575463351 352254611 /nfs/dbraw/zinc/25/46/11/352254611.db2.gz MQADZFWKSHFUQF-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM CN(N)c1ncccc1C(=O)[O-] 575464514 352259349 /nfs/dbraw/zinc/25/93/49/352259349.db2.gz VWBDNDSFCJWJHN-UHFFFAOYSA-N -1 3 167.168 0.090 10 0 ACAEHM Cn1cncc1-c1cc(=O)[n-]cn1 575464803 352260203 /nfs/dbraw/zinc/26/02/03/352260203.db2.gz PAUMBBKUSQBDQQ-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CC1CN([C@@H]2CCO[C@@H]2C(=O)[O-])C1 575465129 352261405 /nfs/dbraw/zinc/26/14/05/352261405.db2.gz GXURTDRQBMZUPF-SFYZADRCSA-N -1 3 185.223 0.180 10 0 ACAEHM O=c1[n-]nc(-c2ccsn2)o1 575465303 352262325 /nfs/dbraw/zinc/26/23/25/352262325.db2.gz FVFKGYPHVYHMHU-UHFFFAOYSA-N -1 3 169.165 0.899 10 0 ACAEHM O=C([N-]c1nc[nH]n1)c1ccns1 575465337 352262372 /nfs/dbraw/zinc/26/23/72/352262372.db2.gz JZZKAPMOBSAIKX-UHFFFAOYSA-N -1 3 195.207 0.514 10 0 ACAEHM O=C([O-])CN1CC(C(F)F)C1 575465322 352262414 /nfs/dbraw/zinc/26/24/14/352262414.db2.gz XDBYEASAZIAFEW-UHFFFAOYSA-N -1 3 165.139 0.268 10 0 ACAEHM NCc1c[n-]n([C@H]2CCOC2)c1=O 575465711 352264632 /nfs/dbraw/zinc/26/46/32/352264632.db2.gz ORQCSKFWPDXUHB-ZETCQYMHSA-N -1 3 183.211 0.009 10 0 ACAEHM NCc1c[n-]n([C@@H]2CCOC2)c1=O 575465709 352264641 /nfs/dbraw/zinc/26/46/41/352264641.db2.gz ORQCSKFWPDXUHB-SSDOTTSWSA-N -1 3 183.211 0.009 10 0 ACAEHM O=c1cc(NCC2CSC2)nc[n-]1 575466129 352265876 /nfs/dbraw/zinc/26/58/76/352265876.db2.gz SAFRBLKJXLUYKI-UHFFFAOYSA-N -1 3 197.263 0.957 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@H]1N1CC[C@@H](F)C1 575466762 352268017 /nfs/dbraw/zinc/26/80/17/352268017.db2.gz NDGSROFOECVMJV-BWZBUEFSSA-N -1 3 187.214 0.893 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@H]1N1CC[C@H](F)C1 575466765 352268247 /nfs/dbraw/zinc/26/82/47/352268247.db2.gz NDGSROFOECVMJV-XLPZGREQSA-N -1 3 187.214 0.893 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@H]1N1CC[C@@H](F)C1 575466763 352268257 /nfs/dbraw/zinc/26/82/57/352268257.db2.gz NDGSROFOECVMJV-PRJMDXOYSA-N -1 3 187.214 0.893 10 0 ACAEHM O=C([O-])[C@@H]1CC[C@@H]1N1CC[C@H](F)C1 575466764 352268481 /nfs/dbraw/zinc/26/84/81/352268481.db2.gz NDGSROFOECVMJV-RNJXMRFFSA-N -1 3 187.214 0.893 10 0 ACAEHM Cn1cc(Cc2n[nH]c(=S)[n-]2)cn1 575467113 352269464 /nfs/dbraw/zinc/26/94/64/352269464.db2.gz XSWOAQJSPVMHFY-UHFFFAOYSA-N -1 3 195.251 0.418 10 0 ACAEHM Cc1ncsc1C(=O)c1cnn[n-]1 575467753 352272521 /nfs/dbraw/zinc/27/25/21/352272521.db2.gz SINUNRUPCPXOIE-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1ncsc1C(=O)c1c[n-]nn1 575467753 352272524 /nfs/dbraw/zinc/27/25/24/352272524.db2.gz SINUNRUPCPXOIE-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Cc1ncsc1C(=O)c1cn[n-]n1 575467753 352272526 /nfs/dbraw/zinc/27/25/26/352272526.db2.gz SINUNRUPCPXOIE-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM Fc1cc(F)nc(-c2cnn[n-]2)n1 575468055 352273387 /nfs/dbraw/zinc/27/33/87/352273387.db2.gz BGGWVIPGBAIJIO-UHFFFAOYSA-N -1 3 183.121 0.540 10 0 ACAEHM Fc1cc(F)nc(-c2c[n-]nn2)n1 575468055 352273389 /nfs/dbraw/zinc/27/33/89/352273389.db2.gz BGGWVIPGBAIJIO-UHFFFAOYSA-N -1 3 183.121 0.540 10 0 ACAEHM Fc1cc(F)nc(-c2cn[n-]n2)n1 575468055 352273390 /nfs/dbraw/zinc/27/33/90/352273390.db2.gz BGGWVIPGBAIJIO-UHFFFAOYSA-N -1 3 183.121 0.540 10 0 ACAEHM [O-]c1csc(N2CC3(COC3)C2)n1 575470823 352284879 /nfs/dbraw/zinc/28/48/79/352284879.db2.gz AHNJNSHPFKFQEN-UHFFFAOYSA-N -1 3 198.247 0.685 10 0 ACAEHM O=C(Nc1cnsc1)c1cnn[n-]1 575471180 352286190 /nfs/dbraw/zinc/28/61/90/352286190.db2.gz XCOWHHWRVMXSJL-UHFFFAOYSA-N -1 3 195.207 0.514 10 0 ACAEHM O=C(Nc1cnsc1)c1c[n-]nn1 575471180 352286196 /nfs/dbraw/zinc/28/61/96/352286196.db2.gz XCOWHHWRVMXSJL-UHFFFAOYSA-N -1 3 195.207 0.514 10 0 ACAEHM O=C(Nc1cnsc1)c1cn[n-]n1 575471180 352286201 /nfs/dbraw/zinc/28/62/01/352286201.db2.gz XCOWHHWRVMXSJL-UHFFFAOYSA-N -1 3 195.207 0.514 10 0 ACAEHM Cn1nccc1-c1cc(=O)[n-]cn1 575471794 352288206 /nfs/dbraw/zinc/28/82/06/352288206.db2.gz KYZHFNCYYZOVOR-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM CN(N)c1cc(=O)[n-]c(C2CC2)n1 575472079 352288879 /nfs/dbraw/zinc/28/88/79/352288879.db2.gz MCYAOPCRVSFEEW-UHFFFAOYSA-N -1 3 180.211 0.370 10 0 ACAEHM Cc1cnccc1Nc1nnn[n-]1 575472480 352291017 /nfs/dbraw/zinc/29/10/17/352291017.db2.gz DVEOHJBQFWDKJA-UHFFFAOYSA-N -1 3 176.183 0.069 10 0 ACAEHM C[C@H]1CC[C@@H](N=c2nc[n-]s2)CN1 575484585 352327490 /nfs/dbraw/zinc/32/74/90/352327490.db2.gz ZITLYUZBOODUBB-NKWVEPMBSA-N -1 3 198.295 0.512 10 0 ACAEHM C[C@@H]1CC[C@H](N=c2nc[n-]s2)CN1 575484587 352327565 /nfs/dbraw/zinc/32/75/65/352327565.db2.gz ZITLYUZBOODUBB-RQJHMYQMSA-N -1 3 198.295 0.512 10 0 ACAEHM C[C@H]1CC[C@H](N=c2nc[n-]s2)CN1 575484578 352327623 /nfs/dbraw/zinc/32/76/23/352327623.db2.gz ZITLYUZBOODUBB-BQBZGAKWSA-N -1 3 198.295 0.512 10 0 ACAEHM C[C@@H]1CC[C@@H](N=c2nc[n-]s2)CN1 575484586 352327752 /nfs/dbraw/zinc/32/77/52/352327752.db2.gz ZITLYUZBOODUBB-RNFRBKRXSA-N -1 3 198.295 0.512 10 0 ACAEHM O=C([O-])[C@H]1C[C@H](N2CC3(CC3)C2)C1 575486384 352336885 /nfs/dbraw/zinc/33/68/85/352336885.db2.gz VWJMEXXYLNBBSO-ZKCHVHJHSA-N -1 3 181.235 0.945 10 0 ACAEHM CCc1nc(=NC)nc2[nH][n-]cc1-2 575487295 352341931 /nfs/dbraw/zinc/34/19/31/352341931.db2.gz BVZMLFCZUUBFHX-UHFFFAOYSA-N -1 3 177.211 0.331 10 0 ACAEHM Cc1ncc(C(=O)c2nc[n-]n2)s1 575491137 352360675 /nfs/dbraw/zinc/36/06/75/352360675.db2.gz RGQWOAVYKDQRKG-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM O=C([O-])C1CC(N2CC3(CC3)C2)C1 575492185 352366203 /nfs/dbraw/zinc/36/62/03/352366203.db2.gz VWJMEXXYLNBBSO-UHFFFAOYSA-N -1 3 181.235 0.945 10 0 ACAEHM O=C([O-])[C@H]1C[C@@H](N2CC3(CC3)C2)C1 575492184 352366313 /nfs/dbraw/zinc/36/63/13/352366313.db2.gz VWJMEXXYLNBBSO-OCAPTIKFSA-N -1 3 181.235 0.945 10 0 ACAEHM CC12CNC(c3n[nH]c(=O)[n-]3)(C1)C2 575494097 352376337 /nfs/dbraw/zinc/37/63/37/352376337.db2.gz VEXNOARCAKIDFM-UHFFFAOYSA-N -1 3 180.211 0.109 10 0 ACAEHM NCC(=O)Nc1c([O-])cccc1F 575499244 352399865 /nfs/dbraw/zinc/39/98/65/352399865.db2.gz HZWFOESTFCQDPU-UHFFFAOYSA-N -1 3 184.170 0.429 10 0 ACAEHM O=C(c1nc[n-]n1)c1cncs1 575516783 352494207 /nfs/dbraw/zinc/49/42/07/352494207.db2.gz BKPJJGMRMFCTJG-UHFFFAOYSA-N -1 3 180.192 0.492 10 0 ACAEHM Cc1ncsc1C(=O)c1nc[n-]n1 575516860 352494618 /nfs/dbraw/zinc/49/46/18/352494618.db2.gz AEPINHNRELNDQH-UHFFFAOYSA-N -1 3 194.219 0.801 10 0 ACAEHM NC1(CN=c2nc[n-]s2)CCCC1 575520772 352513724 /nfs/dbraw/zinc/51/37/24/352513724.db2.gz SRBWRXXZUGDHJQ-UHFFFAOYSA-N -1 3 198.295 0.643 10 0 ACAEHM CO[N-]C(=O)C1(N)CC2(CCC2)C1 575521723 352518507 /nfs/dbraw/zinc/51/85/07/352518507.db2.gz HWVHEQNGBDXUJB-UHFFFAOYSA-N -1 3 184.239 0.326 10 0 ACAEHM N#C[N-]C(=O)C1(N)CC2(CCC2)C1 575521911 352519232 /nfs/dbraw/zinc/51/92/32/352519232.db2.gz RRXKAKRAQOBADW-UHFFFAOYSA-N -1 3 179.223 0.245 10 0 ACAEHM CCNC(=O)c1csc(=NN)[n-]1 575524506 352530674 /nfs/dbraw/zinc/53/06/74/352530674.db2.gz CSSYMYOTAGVDCY-UHFFFAOYSA-N -1 3 186.240 0.178 10 0 ACAEHM NN=c1[n-]c(C(=O)NC2CC2)cs1 575526629 352540736 /nfs/dbraw/zinc/54/07/36/352540736.db2.gz XBLYFRFYSPMOAJ-UHFFFAOYSA-N -1 3 198.251 0.321 10 0 ACAEHM CN=c1nc([C@@H]2CCN(C)C2)[n-]s1 575528302 352546982 /nfs/dbraw/zinc/54/69/82/352546982.db2.gz QEYJCVKAJFVKHB-ZCFIWIBFSA-N -1 3 198.295 0.421 10 0 ACAEHM CN=c1nc([C@H]2CCN(C)C2)[n-]s1 575528301 352547098 /nfs/dbraw/zinc/54/70/98/352547098.db2.gz QEYJCVKAJFVKHB-LURJTMIESA-N -1 3 198.295 0.421 10 0 ACAEHM Cn1[n-]c(C2(C(F)F)CC2)nc1=N 575529641 352552413 /nfs/dbraw/zinc/55/24/13/352552413.db2.gz ACKSUOIPQOIXDO-UHFFFAOYSA-N -1 3 188.181 0.524 10 0 ACAEHM C[C@H]1COC[C@H]1N1CC(C(=O)[O-])C1 575530827 352558024 /nfs/dbraw/zinc/55/80/24/352558024.db2.gz KPISVCUPOLCVEB-POYBYMJQSA-N -1 3 185.223 0.038 10 0 ACAEHM C[C@@H]1COC[C@@H]1N1CC(C(=O)[O-])C1 575530829 352558032 /nfs/dbraw/zinc/55/80/32/352558032.db2.gz KPISVCUPOLCVEB-SVRRBLITSA-N -1 3 185.223 0.038 10 0 ACAEHM C[C@@H]1COC[C@H]1N1CC(C(=O)[O-])C1 575530824 352558079 /nfs/dbraw/zinc/55/80/79/352558079.db2.gz KPISVCUPOLCVEB-HTRCEHHLSA-N -1 3 185.223 0.038 10 0 ACAEHM C[C@H]1COC[C@@H]1N1CC(C(=O)[O-])C1 575530832 352558446 /nfs/dbraw/zinc/55/84/46/352558446.db2.gz KPISVCUPOLCVEB-XPUUQOCRSA-N -1 3 185.223 0.038 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@@H]1CCCCO1 575531837 352563091 /nfs/dbraw/zinc/56/30/91/352563091.db2.gz QQEYKPJERRLXLW-NTSWFWBYSA-N -1 3 184.195 0.641 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@H]1CCCCO1 575531838 352563003 /nfs/dbraw/zinc/56/30/03/352563003.db2.gz QQEYKPJERRLXLW-PHDIDXHHSA-N -1 3 184.195 0.641 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@@H]1CCCCO1 575531840 352563009 /nfs/dbraw/zinc/56/30/09/352563009.db2.gz QQEYKPJERRLXLW-WDSKDSINSA-N -1 3 184.195 0.641 10 0 ACAEHM Nc1[n-]c(=O)oc1[C@H]1CCCCO1 575531839 352563272 /nfs/dbraw/zinc/56/32/72/352563272.db2.gz QQEYKPJERRLXLW-RITPCOANSA-N -1 3 184.195 0.641 10 0 ACAEHM C[C@@H]1C[C@@]1(C)NC(=O)c1c[n-]nn1 575533369 352570444 /nfs/dbraw/zinc/57/04/44/352570444.db2.gz GRQTWFGLBWRPIS-SVGQVSJJSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1C[C@@]1(C)NC(=O)c1cnn[n-]1 575533369 352570445 /nfs/dbraw/zinc/57/04/45/352570445.db2.gz GRQTWFGLBWRPIS-SVGQVSJJSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1C[C@@]1(C)NC(=O)c1cn[n-]n1 575533369 352570447 /nfs/dbraw/zinc/57/04/47/352570447.db2.gz GRQTWFGLBWRPIS-SVGQVSJJSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1C[C@]1(C)NC(=O)c1c[n-]nn1 575533371 352570468 /nfs/dbraw/zinc/57/04/68/352570468.db2.gz GRQTWFGLBWRPIS-XRGYYRRGSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1C[C@]1(C)NC(=O)c1cnn[n-]1 575533371 352570469 /nfs/dbraw/zinc/57/04/69/352570469.db2.gz GRQTWFGLBWRPIS-XRGYYRRGSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@@H]1C[C@]1(C)NC(=O)c1cn[n-]n1 575533371 352570472 /nfs/dbraw/zinc/57/04/72/352570472.db2.gz GRQTWFGLBWRPIS-XRGYYRRGSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1C[C@]1(C)NC(=O)c1c[n-]nn1 575533370 352570560 /nfs/dbraw/zinc/57/05/60/352570560.db2.gz GRQTWFGLBWRPIS-XNCJUZBTSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1C[C@]1(C)NC(=O)c1cnn[n-]1 575533370 352570561 /nfs/dbraw/zinc/57/05/61/352570561.db2.gz GRQTWFGLBWRPIS-XNCJUZBTSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1C[C@]1(C)NC(=O)c1cn[n-]n1 575533370 352570564 /nfs/dbraw/zinc/57/05/64/352570564.db2.gz GRQTWFGLBWRPIS-XNCJUZBTSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1C[C@@]1(C)NC(=O)c1c[n-]nn1 575533375 352570587 /nfs/dbraw/zinc/57/05/87/352570587.db2.gz GRQTWFGLBWRPIS-YLWLKBPMSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1C[C@@]1(C)NC(=O)c1cnn[n-]1 575533375 352570589 /nfs/dbraw/zinc/57/05/89/352570589.db2.gz GRQTWFGLBWRPIS-YLWLKBPMSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1C[C@@]1(C)NC(=O)c1cn[n-]n1 575533375 352570590 /nfs/dbraw/zinc/57/05/90/352570590.db2.gz GRQTWFGLBWRPIS-YLWLKBPMSA-N -1 3 180.211 0.333 10 0 ACAEHM C[C@H]1CC[C@@](N)(c2nn[n-]n2)CS1 575534662 352575979 /nfs/dbraw/zinc/57/59/79/352575979.db2.gz LKEZNEZWHFCLTM-FSPLSTOPSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@H]1CC[C@@](N)(c2nnn[n-]2)CS1 575534662 352575981 /nfs/dbraw/zinc/57/59/81/352575981.db2.gz LKEZNEZWHFCLTM-FSPLSTOPSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@@H]1CC[C@@](N)(c2nn[n-]n2)CS1 575534664 352576002 /nfs/dbraw/zinc/57/60/02/352576002.db2.gz LKEZNEZWHFCLTM-VDTYLAMSSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@@H]1CC[C@@](N)(c2nnn[n-]2)CS1 575534664 352576005 /nfs/dbraw/zinc/57/60/05/352576005.db2.gz LKEZNEZWHFCLTM-VDTYLAMSSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@@H]1CC[C@](N)(c2nn[n-]n2)CS1 575534663 352576055 /nfs/dbraw/zinc/57/60/55/352576055.db2.gz LKEZNEZWHFCLTM-IYSWYEEDSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@@H]1CC[C@](N)(c2nnn[n-]2)CS1 575534663 352576059 /nfs/dbraw/zinc/57/60/59/352576059.db2.gz LKEZNEZWHFCLTM-IYSWYEEDSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@H]1CC[C@](N)(c2nn[n-]n2)CS1 575534661 352576181 /nfs/dbraw/zinc/57/61/81/352576181.db2.gz LKEZNEZWHFCLTM-CAHLUQPWSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@H]1CC[C@](N)(c2nnn[n-]2)CS1 575534661 352576183 /nfs/dbraw/zinc/57/61/83/352576183.db2.gz LKEZNEZWHFCLTM-CAHLUQPWSA-N -1 3 199.283 0.269 10 0 ACAEHM C[C@H](CF)n1c(=O)[n-][nH]c1=S 575535960 352581230 /nfs/dbraw/zinc/58/12/30/352581230.db2.gz YKFRJCZTGBYJGK-GSVOUGTGSA-N -1 3 177.204 0.803 10 0 ACAEHM C[C@@H](CF)n1c(=O)[n-][nH]c1=S 575535961 352581560 /nfs/dbraw/zinc/58/15/60/352581560.db2.gz YKFRJCZTGBYJGK-VKHMYHEASA-N -1 3 177.204 0.803 10 0 ACAEHM CN(C)C1CC(n2nn[n-]c2=S)C1 575536044 352582160 /nfs/dbraw/zinc/58/21/60/352582160.db2.gz JUDHXFAVIOXOSP-UHFFFAOYSA-N -1 3 199.283 0.227 10 0 ACAEHM O=C([O-])[C@H]1COCCN(C2CC2)C1 575538075 352593093 /nfs/dbraw/zinc/59/30/93/352593093.db2.gz OLCZKEGIMQGJPM-SSDOTTSWSA-N -1 3 185.223 0.182 10 0 ACAEHM O=C([O-])[C@@H]1COCCN(C2CC2)C1 575538076 352593110 /nfs/dbraw/zinc/59/31/10/352593110.db2.gz OLCZKEGIMQGJPM-ZETCQYMHSA-N -1 3 185.223 0.182 10 0 ACAEHM Cc1noc(=NC2(CN)CCC2)[n-]1 575539598 352600766 /nfs/dbraw/zinc/60/07/66/352600766.db2.gz YBPJTRMLXZEEFD-UHFFFAOYSA-N -1 3 182.227 0.093 10 0 ACAEHM Cn1cnc(-c2cc(=O)[n-]cn2)c1 575542020 352609711 /nfs/dbraw/zinc/60/97/11/352609711.db2.gz KCISFJHSGUFXOK-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Cc1cc(F)nc(-c2cnn[n-]2)n1 575542625 352611459 /nfs/dbraw/zinc/61/14/59/352611459.db2.gz SYQFSTVKNDTLSI-UHFFFAOYSA-N -1 3 179.158 0.709 10 0 ACAEHM Cc1cc(F)nc(-c2c[n-]nn2)n1 575542625 352611462 /nfs/dbraw/zinc/61/14/62/352611462.db2.gz SYQFSTVKNDTLSI-UHFFFAOYSA-N -1 3 179.158 0.709 10 0 ACAEHM Cc1cc(F)nc(-c2cn[n-]n2)n1 575542625 352611463 /nfs/dbraw/zinc/61/14/63/352611463.db2.gz SYQFSTVKNDTLSI-UHFFFAOYSA-N -1 3 179.158 0.709 10 0 ACAEHM N[C@H](c1nnn[n-]1)[C@H]1C[C@@H]2C[C@@H]2C1 575543680 352615870 /nfs/dbraw/zinc/61/58/70/352615870.db2.gz BIJMCASYPHTJBH-VZFHVOOUSA-N -1 3 179.227 0.246 10 0 ACAEHM N[C@@H](c1nnn[n-]1)[C@H]1C[C@@H]2C[C@@H]2C1 575543683 352616194 /nfs/dbraw/zinc/61/61/94/352616194.db2.gz BIJMCASYPHTJBH-XZBKPIIZSA-N -1 3 179.227 0.246 10 0 ACAEHM C[C@H](N=c1[n-]nc(N)[nH]1)C1(C)CC1 575544026 352616820 /nfs/dbraw/zinc/61/68/20/352616820.db2.gz SOINVOYQZSHNTE-YFKPBYRVSA-N -1 3 181.243 0.240 10 0 ACAEHM CNN=c1cc(C(=O)[O-])cc[nH]1 575543915 352616861 /nfs/dbraw/zinc/61/68/61/352616861.db2.gz CANHNDDTNJYHKK-UHFFFAOYSA-N -1 3 167.168 0.326 10 0 ACAEHM CNNc1cc(C(=O)[O-])ccn1 575543915 352616862 /nfs/dbraw/zinc/61/68/62/352616862.db2.gz CANHNDDTNJYHKK-UHFFFAOYSA-N -1 3 167.168 0.326 10 0 ACAEHM C[C@@H](N=c1[n-]nc(N)[nH]1)C1(C)CC1 575544025 352616870 /nfs/dbraw/zinc/61/68/70/352616870.db2.gz SOINVOYQZSHNTE-RXMQYKEDSA-N -1 3 181.243 0.240 10 0 ACAEHM CN(N)c1cccc(C(=O)[O-])n1 575544414 352618142 /nfs/dbraw/zinc/61/81/42/352618142.db2.gz FSEZJKCIXPLPQE-UHFFFAOYSA-N -1 3 167.168 0.090 10 0 ACAEHM Cc1nc(OC(C)C)[n-]c(=NN)n1 575546325 352624955 /nfs/dbraw/zinc/62/49/55/352624955.db2.gz VNCIXKDPCSOOIO-UHFFFAOYSA-N -1 3 183.215 0.253 10 0 ACAEHM Cc1nc(OC(C)C)nc(=NN)[n-]1 575546325 352624958 /nfs/dbraw/zinc/62/49/58/352624958.db2.gz VNCIXKDPCSOOIO-UHFFFAOYSA-N -1 3 183.215 0.253 10 0 ACAEHM Cc1nc(=NN)nc(OC(C)C)[n-]1 575546325 352624962 /nfs/dbraw/zinc/62/49/62/352624962.db2.gz VNCIXKDPCSOOIO-UHFFFAOYSA-N -1 3 183.215 0.253 10 0 ACAEHM CCSc1nc(C)[n-]c(=NN)n1 575546603 352625752 /nfs/dbraw/zinc/62/57/52/352625752.db2.gz VYRHKLMDYNFVAS-UHFFFAOYSA-N -1 3 185.256 0.578 10 0 ACAEHM CCSc1nc(C)nc(=NN)[n-]1 575546603 352625754 /nfs/dbraw/zinc/62/57/54/352625754.db2.gz VYRHKLMDYNFVAS-UHFFFAOYSA-N -1 3 185.256 0.578 10 0 ACAEHM CCSc1nc(=NN)nc(C)[n-]1 575546603 352625758 /nfs/dbraw/zinc/62/57/58/352625758.db2.gz VYRHKLMDYNFVAS-UHFFFAOYSA-N -1 3 185.256 0.578 10 0 ACAEHM N[C@@]1(c2nnn[n-]2)CCCC12CC2 575547254 352627589 /nfs/dbraw/zinc/62/75/89/352627589.db2.gz YOCIOGLSYYRAKO-MRVPVSSYSA-N -1 3 179.227 0.318 10 0 ACAEHM N[C@]1(c2nnn[n-]2)CCCC12CC2 575547255 352627988 /nfs/dbraw/zinc/62/79/88/352627988.db2.gz YOCIOGLSYYRAKO-QMMMGPOBSA-N -1 3 179.227 0.318 10 0 ACAEHM C[C@]1(O)CCC[C@@]1(C)[C@H](N)C(=O)[O-] 575548084 352630031 /nfs/dbraw/zinc/63/00/31/352630031.db2.gz ADQYKDVKGOFDDW-YEPSODPASA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@@]1([C@@H](N)C(=O)[O-])CCC[C@@]1(C)O 575548074 352630074 /nfs/dbraw/zinc/63/00/74/352630074.db2.gz ADQYKDVKGOFDDW-CNUIFLNQSA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@@]1(O)CCC[C@]1(C)[C@H](N)C(=O)[O-] 575548077 352630189 /nfs/dbraw/zinc/63/01/89/352630189.db2.gz ADQYKDVKGOFDDW-FTLITQJKSA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@@]1([C@H](N)C(=O)[O-])CCC[C@@]1(C)O 575548064 352630195 /nfs/dbraw/zinc/63/01/95/352630195.db2.gz ADQYKDVKGOFDDW-BWVDBABLSA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@@]1(O)CCC[C@]1(C)[C@@H](N)C(=O)[O-] 575548078 352630209 /nfs/dbraw/zinc/63/02/09/352630209.db2.gz ADQYKDVKGOFDDW-NBEYISGCSA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@]1(O)CCC[C@]1(C)[C@@H](N)C(=O)[O-] 575548086 352630222 /nfs/dbraw/zinc/63/02/22/352630222.db2.gz ADQYKDVKGOFDDW-ZQARSLAVSA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@]1(O)CCC[C@]1(C)[C@H](N)C(=O)[O-] 575548081 352630237 /nfs/dbraw/zinc/63/02/37/352630237.db2.gz ADQYKDVKGOFDDW-VDAHYXPESA-N -1 3 187.239 0.340 10 0 ACAEHM C[C@]1(O)CCC[C@@]1(C)[C@@H](N)C(=O)[O-] 575548083 352630274 /nfs/dbraw/zinc/63/02/74/352630274.db2.gz ADQYKDVKGOFDDW-XVYDVKMFSA-N -1 3 187.239 0.340 10 0 ACAEHM Cc1cc(C)n(Cc2nnn[n-]2)c1 575548818 352632093 /nfs/dbraw/zinc/63/20/93/352632093.db2.gz JYBXSCYQEVQBPO-UHFFFAOYSA-N -1 3 177.211 0.666 10 0 ACAEHM Cc1cc(C)n(Cc2nn[n-]n2)c1 575548818 352632095 /nfs/dbraw/zinc/63/20/95/352632095.db2.gz JYBXSCYQEVQBPO-UHFFFAOYSA-N -1 3 177.211 0.666 10 0 ACAEHM O=c1cc(NC2CSC2)nc[n-]1 575549311 352634236 /nfs/dbraw/zinc/63/42/36/352634236.db2.gz KMERIJFGMPZZQZ-UHFFFAOYSA-N -1 3 183.236 0.710 10 0 ACAEHM CO[C@@H]1C[C@@H]1c1n[nH]c(=S)[n-]1 575549510 352634582 /nfs/dbraw/zinc/63/45/82/352634582.db2.gz MUNILFUQECXKFP-IUYQGCFVSA-N -1 3 171.225 0.596 10 0 ACAEHM CO[C@H]1C[C@@H]1c1n[nH]c(=S)[n-]1 575549509 352634591 /nfs/dbraw/zinc/63/45/91/352634591.db2.gz MUNILFUQECXKFP-IMJSIDKUSA-N -1 3 171.225 0.596 10 0 ACAEHM CO[C@@H]1C[C@H]1c1n[nH]c(=S)[n-]1 575549511 352634657 /nfs/dbraw/zinc/63/46/57/352634657.db2.gz MUNILFUQECXKFP-QWWZWVQMSA-N -1 3 171.225 0.596 10 0 ACAEHM CO[C@H]1C[C@H]1c1n[nH]c(=S)[n-]1 575549508 352635035 /nfs/dbraw/zinc/63/50/35/352635035.db2.gz MUNILFUQECXKFP-DMTCNVIQSA-N -1 3 171.225 0.596 10 0 ACAEHM Nc1c(NC2CSC2)nc[n-]c1=O 575550737 352639489 /nfs/dbraw/zinc/63/94/89/352639489.db2.gz STCIRWQSOAOFMP-UHFFFAOYSA-N -1 3 198.251 0.292 10 0 ACAEHM CNN=c1nc(Cl)[n-]c2[nH]cnc12 575551052 352640262 /nfs/dbraw/zinc/64/02/62/352640262.db2.gz MLKBBBLVLQLQHN-UHFFFAOYSA-N -1 3 198.617 0.553 10 0 ACAEHM COC1CC(c2n[nH]c(=S)[n-]2)C1 575552391 352645191 /nfs/dbraw/zinc/64/51/91/352645191.db2.gz AUSOFOGIQKSVIJ-UHFFFAOYSA-N -1 3 185.252 0.986 10 0 ACAEHM CC1(C)C[C@@H]1[C@H]1NC(=O)[N-]C1=O 575556375 352659678 /nfs/dbraw/zinc/65/96/78/352659678.db2.gz XHOWWOQPDLTFBA-RFZPGFLSSA-N -1 3 168.196 0.241 10 0 ACAEHM CC1(C)C[C@H]1[C@H]1NC(=O)[N-]C1=O 575556371 352659719 /nfs/dbraw/zinc/65/97/19/352659719.db2.gz XHOWWOQPDLTFBA-CRCLSJGQSA-N -1 3 168.196 0.241 10 0 ACAEHM CC1(C)C[C@@H]1[C@@H]1NC(=O)[N-]C1=O 575556376 352659852 /nfs/dbraw/zinc/65/98/52/352659852.db2.gz XHOWWOQPDLTFBA-UHNVWZDZSA-N -1 3 168.196 0.241 10 0 ACAEHM CC1(C)C[C@H]1[C@@H]1NC(=O)[N-]C1=O 575556380 352659881 /nfs/dbraw/zinc/65/98/81/352659881.db2.gz XHOWWOQPDLTFBA-WHFBIAKZSA-N -1 3 168.196 0.241 10 0 ACAEHM C[C@@H](N1CC(=O)[N-]C1=O)C1(C)CC1 575557081 352662169 /nfs/dbraw/zinc/66/21/69/352662169.db2.gz DMUNFUCNFLCHKY-ZCFIWIBFSA-N -1 3 182.223 0.727 10 0 ACAEHM C[C@H](N1CC(=O)[N-]C1=O)C1(C)CC1 575557080 352662474 /nfs/dbraw/zinc/66/24/74/352662474.db2.gz DMUNFUCNFLCHKY-LURJTMIESA-N -1 3 182.223 0.727 10 0 ACAEHM NN=c1[n-]c(C(=O)N2CCC2)cs1 575557668 352665056 /nfs/dbraw/zinc/66/50/56/352665056.db2.gz GASGNOQUEPATSR-UHFFFAOYSA-N -1 3 198.251 0.275 10 0 ACAEHM O=C1CN(C2(C3CC3)CC2)C(=O)[N-]1 575557648 352665150 /nfs/dbraw/zinc/66/51/50/352665150.db2.gz JVFZHJGZSXSLEX-UHFFFAOYSA-N -1 3 180.207 0.481 10 0 ACAEHM CC1(C)C[C@@]1(C)N1CC(=O)[N-]C1=O 575557655 352665227 /nfs/dbraw/zinc/66/52/27/352665227.db2.gz JZVFQTFQJMRKNQ-SECBINFHSA-N -1 3 182.223 0.727 10 0 ACAEHM CC1(C)C[C@]1(C)N1CC(=O)[N-]C1=O 575557666 352665232 /nfs/dbraw/zinc/66/52/32/352665232.db2.gz JZVFQTFQJMRKNQ-VIFPVBQESA-N -1 3 182.223 0.727 10 0 ACAEHM C[C@H]1C[C@]1(C)N1CC(=O)[N-]C1=O 575558375 352668318 /nfs/dbraw/zinc/66/83/18/352668318.db2.gz ORPMZOMDWCVVQH-XNCJUZBTSA-N -1 3 168.196 0.337 10 0 ACAEHM CC1CN(Cc2n[n-]sc2=NN)C1 575558485 352668362 /nfs/dbraw/zinc/66/83/62/352668362.db2.gz IMCBFYBLYIOYFO-UHFFFAOYSA-N -1 3 199.283 0.275 10 0 ACAEHM C[C@@H]1C[C@]1(C)N1CC(=O)[N-]C1=O 575558376 352668499 /nfs/dbraw/zinc/66/84/99/352668499.db2.gz ORPMZOMDWCVVQH-XRGYYRRGSA-N -1 3 168.196 0.337 10 0 ACAEHM C[C@H]1C[C@@]1(C)N1CC(=O)[N-]C1=O 575558378 352668529 /nfs/dbraw/zinc/66/85/29/352668529.db2.gz ORPMZOMDWCVVQH-YLWLKBPMSA-N -1 3 168.196 0.337 10 0 ACAEHM C[C@@H]1C[C@@]1(C)N1CC(=O)[N-]C1=O 575558372 352668547 /nfs/dbraw/zinc/66/85/47/352668547.db2.gz ORPMZOMDWCVVQH-SVGQVSJJSA-N -1 3 168.196 0.337 10 0 ACAEHM C[C@@H]1C[C@@]1(C)CN1CC(=O)[N-]C1=O 575558635 352668906 /nfs/dbraw/zinc/66/89/06/352668906.db2.gz RVGRRIYVKQFOMT-MUWHJKNJSA-N -1 3 182.223 0.584 10 0 ACAEHM C[C@H]1C[C@]1(C)CN1CC(=O)[N-]C1=O 575558627 352668916 /nfs/dbraw/zinc/66/89/16/352668916.db2.gz RVGRRIYVKQFOMT-IMTBSYHQSA-N -1 3 182.223 0.584 10 0 ACAEHM C[C@H]1C[C@@]1(C)CN1CC(=O)[N-]C1=O 575558638 352669039 /nfs/dbraw/zinc/66/90/39/352669039.db2.gz RVGRRIYVKQFOMT-RCOVLWMOSA-N -1 3 182.223 0.584 10 0 ACAEHM C[C@@H]1C[C@]1(C)CN1CC(=O)[N-]C1=O 575558625 352669117 /nfs/dbraw/zinc/66/91/17/352669117.db2.gz RVGRRIYVKQFOMT-HZGVNTEJSA-N -1 3 182.223 0.584 10 0 ACAEHM C[C@@H]1CCN1Cc1n[n-]sc1=NN 575560209 352675737 /nfs/dbraw/zinc/67/57/37/352675737.db2.gz XYLSJRAOTKOFPR-RXMQYKEDSA-N -1 3 199.283 0.418 10 0 ACAEHM C[C@H]1CCN1Cc1n[n-]sc1=NN 575560223 352675839 /nfs/dbraw/zinc/67/58/39/352675839.db2.gz XYLSJRAOTKOFPR-YFKPBYRVSA-N -1 3 199.283 0.418 10 0 ACAEHM Cc1cocc1-c1nc(=N)n(C)[n-]1 575560691 352678016 /nfs/dbraw/zinc/67/80/16/352678016.db2.gz MKAWTEYTXXBOIB-UHFFFAOYSA-N -1 3 178.195 0.796 10 0 ACAEHM C[C@H]1COC[C@@H]1c1n[nH]c(=S)[n-]1 575560896 352679030 /nfs/dbraw/zinc/67/90/30/352679030.db2.gz HBIRYYGELPICRZ-WHFBIAKZSA-N -1 3 185.252 0.843 10 0 ACAEHM C[C@@H]1COC[C@H]1c1n[nH]c(=S)[n-]1 575560892 352679071 /nfs/dbraw/zinc/67/90/71/352679071.db2.gz HBIRYYGELPICRZ-RFZPGFLSSA-N -1 3 185.252 0.843 10 0 ACAEHM C[C@@H]1COC[C@@H]1c1n[nH]c(=S)[n-]1 575560893 352679293 /nfs/dbraw/zinc/67/92/93/352679293.db2.gz HBIRYYGELPICRZ-UHNVWZDZSA-N -1 3 185.252 0.843 10 0 ACAEHM CN1CCC[C@H]1c1nccc(=O)[n-]1 575561053 352679619 /nfs/dbraw/zinc/67/96/19/352679619.db2.gz UUAWYMOHNAJHJX-ZETCQYMHSA-N -1 3 179.223 0.949 10 0 ACAEHM CN1CCC[C@@H]1c1nccc(=O)[n-]1 575561045 352679778 /nfs/dbraw/zinc/67/97/78/352679778.db2.gz UUAWYMOHNAJHJX-SSDOTTSWSA-N -1 3 179.223 0.949 10 0 ACAEHM CC(F)(F)CN1CC(=O)[N-]C1=O 575562534 352686447 /nfs/dbraw/zinc/68/64/47/352686447.db2.gz IFZAAFZYIRCWBG-UHFFFAOYSA-N -1 3 178.138 0.193 10 0 ACAEHM O=C1[N-]C(=O)[C@@H]([C@H]2C[C@@H]3C[C@@H]3C2)N1 575562559 352686461 /nfs/dbraw/zinc/68/64/61/352686461.db2.gz JKVIOELIBGCLDF-XZBKPIIZSA-N -1 3 180.207 0.241 10 0 ACAEHM O=C1[N-]C(=O)[C@H]([C@H]2C[C@@H]3C[C@@H]3C2)N1 575562556 352686483 /nfs/dbraw/zinc/68/64/83/352686483.db2.gz JKVIOELIBGCLDF-VZFHVOOUSA-N -1 3 180.207 0.241 10 0 ACAEHM CC1CC(CN2CC(=O)[N-]C2=O)C1 575562509 352686735 /nfs/dbraw/zinc/68/67/35/352686735.db2.gz FLQGHQUQHANGHN-UHFFFAOYSA-N -1 3 182.223 0.584 10 0 ACAEHM O=C1CN(C[C@H]2CC23CC3)C(=O)[N-]1 575562842 352688260 /nfs/dbraw/zinc/68/82/60/352688260.db2.gz KWWOWDLNUPSLHJ-ZCFIWIBFSA-N -1 3 180.207 0.338 10 0 ACAEHM O=C1CN(C[C@@H]2CC23CC3)C(=O)[N-]1 575562841 352688265 /nfs/dbraw/zinc/68/82/65/352688265.db2.gz KWWOWDLNUPSLHJ-LURJTMIESA-N -1 3 180.207 0.338 10 0 ACAEHM Cc1cc(-c2noc(=O)[n-]2)ccn1 575564319 352695801 /nfs/dbraw/zinc/69/58/01/352695801.db2.gz APVJKYNNXNMVPQ-UHFFFAOYSA-N -1 3 177.163 0.733 10 0 ACAEHM O=C1CN(CC2=CCCC2)C(=O)[N-]1 575564966 352698550 /nfs/dbraw/zinc/69/85/50/352698550.db2.gz WCVSAWPUYWZLLC-UHFFFAOYSA-N -1 3 180.207 0.649 10 0 ACAEHM O=C1CN([C@@H]2C=CCC2)C(=O)[N-]1 575564977 352698684 /nfs/dbraw/zinc/69/86/84/352698684.db2.gz YNDDYBGCZFOXKE-ZCFIWIBFSA-N -1 3 166.180 0.257 10 0 ACAEHM O=C1CN([C@H]2C=CCC2)C(=O)[N-]1 575564976 352698725 /nfs/dbraw/zinc/69/87/25/352698725.db2.gz YNDDYBGCZFOXKE-LURJTMIESA-N -1 3 166.180 0.257 10 0 ACAEHM O=C1CN(C2CC(F)(F)C2)C(=O)[N-]1 575566542 352708106 /nfs/dbraw/zinc/70/81/06/352708106.db2.gz IAKRNCNKNUYKRE-UHFFFAOYSA-N -1 3 190.149 0.336 10 0 ACAEHM CC1(N2CC(=O)[N-]C2=O)CC=CC1 575567675 352712533 /nfs/dbraw/zinc/71/25/33/352712533.db2.gz XERUUQFFTALVJK-UHFFFAOYSA-N -1 3 180.207 0.647 10 0 ACAEHM O=C1CN(C2(C(F)F)CC2)C(=O)[N-]1 575567614 352712677 /nfs/dbraw/zinc/71/26/77/352712677.db2.gz VQMGKZJIYAHGFD-UHFFFAOYSA-N -1 3 190.149 0.336 10 0 ACAEHM Cn1cnc(-c2cnc[n-]c2=O)c1 575568057 352714573 /nfs/dbraw/zinc/71/45/73/352714573.db2.gz QTSLQLPOCNNGCA-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM O=Cc1nnc(-c2cnn[n-]2)s1 575568097 352715385 /nfs/dbraw/zinc/71/53/85/352715385.db2.gz NYGKYRBHUHGMDJ-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM O=Cc1nnc(-c2c[n-]nn2)s1 575568097 352715388 /nfs/dbraw/zinc/71/53/88/352715388.db2.gz NYGKYRBHUHGMDJ-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM O=Cc1nnc(-c2cn[n-]n2)s1 575568097 352715389 /nfs/dbraw/zinc/71/53/89/352715389.db2.gz NYGKYRBHUHGMDJ-UHFFFAOYSA-N -1 3 181.180 0.136 10 0 ACAEHM C1CC12C[C@H]2c1nnn[n-]1 575569257 352719623 /nfs/dbraw/zinc/71/96/23/352719623.db2.gz JTRDYNSJDXLBKY-BYPYZUCNSA-N -1 3 136.158 0.467 10 0 ACAEHM C1CC12C[C@H]2c1nn[n-]n1 575569257 352719626 /nfs/dbraw/zinc/71/96/26/352719626.db2.gz JTRDYNSJDXLBKY-BYPYZUCNSA-N -1 3 136.158 0.467 10 0 ACAEHM Cc1[n-]n(CC(C)(C)O)c(=O)c1N 575569248 352719758 /nfs/dbraw/zinc/71/97/58/352719758.db2.gz PQIFCNRLZSKQMC-UHFFFAOYSA-N -1 3 185.227 0.250 10 0 ACAEHM C1CC12C[C@@H]2c1nnn[n-]1 575569258 352719785 /nfs/dbraw/zinc/71/97/85/352719785.db2.gz JTRDYNSJDXLBKY-SCSAIBSYSA-N -1 3 136.158 0.467 10 0 ACAEHM C1CC12C[C@@H]2c1nn[n-]n1 575569258 352719787 /nfs/dbraw/zinc/71/97/87/352719787.db2.gz JTRDYNSJDXLBKY-SCSAIBSYSA-N -1 3 136.158 0.467 10 0 ACAEHM CC1CN(/C=C/C(=O)[O-])C1 575569535 352721338 /nfs/dbraw/zinc/72/13/38/352721338.db2.gz GBCOKYJXFJPNRJ-NSCUHMNNSA-N -1 3 141.170 0.536 10 0 ACAEHM Cn1[n-]c(C(C)(C)C(F)F)nc1=N 575569936 352723444 /nfs/dbraw/zinc/72/34/44/352723444.db2.gz FGAPHMBELTUNSM-UHFFFAOYSA-N -1 3 190.197 0.770 10 0 ACAEHM CC1(C)C[C@]1(C)c1nnn[n-]1 575570119 352724156 /nfs/dbraw/zinc/72/41/56/352724156.db2.gz POCBSLVWVJEQHE-SSDOTTSWSA-N -1 3 152.201 0.887 10 0 ACAEHM CC1(C)C[C@]1(C)c1nn[n-]n1 575570119 352724158 /nfs/dbraw/zinc/72/41/58/352724158.db2.gz POCBSLVWVJEQHE-SSDOTTSWSA-N -1 3 152.201 0.887 10 0 ACAEHM CC1(C)C[C@@]1(C)c1nnn[n-]1 575570122 352724231 /nfs/dbraw/zinc/72/42/31/352724231.db2.gz POCBSLVWVJEQHE-ZETCQYMHSA-N -1 3 152.201 0.887 10 0 ACAEHM CC1(C)C[C@@]1(C)c1nn[n-]n1 575570122 352724232 /nfs/dbraw/zinc/72/42/32/352724232.db2.gz POCBSLVWVJEQHE-ZETCQYMHSA-N -1 3 152.201 0.887 10 0 ACAEHM CCC1CN(/C=C/C(=O)[O-])C1 575571073 352729123 /nfs/dbraw/zinc/72/91/23/352729123.db2.gz UWUXNHIHBQNBKI-ONEGZZNKSA-N -1 3 155.197 0.927 10 0 ACAEHM O=Cc1cnc(-c2cnn[n-]2)o1 575572018 352733911 /nfs/dbraw/zinc/73/39/11/352733911.db2.gz SOEYBKARLOCGGY-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1cnc(-c2c[n-]nn2)o1 575572018 352733913 /nfs/dbraw/zinc/73/39/13/352733913.db2.gz SOEYBKARLOCGGY-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM O=Cc1cnc(-c2cn[n-]n2)o1 575572018 352733917 /nfs/dbraw/zinc/73/39/17/352733917.db2.gz SOEYBKARLOCGGY-UHFFFAOYSA-N -1 3 164.124 0.272 10 0 ACAEHM C[C@@H]1OC2(CCC2)CN[C@H]1C(=O)[O-] 575573359 352740992 /nfs/dbraw/zinc/74/09/92/352740992.db2.gz XRGDCDFOKGJAQU-NKWVEPMBSA-N -1 3 185.223 0.371 10 0 ACAEHM C[C@@H]1OC2(CCC2)CN[C@@H]1C(=O)[O-] 575573352 352741022 /nfs/dbraw/zinc/74/10/22/352741022.db2.gz XRGDCDFOKGJAQU-BQBZGAKWSA-N -1 3 185.223 0.371 10 0 ACAEHM C[C@H]1OC2(CCC2)CN[C@@H]1C(=O)[O-] 575573364 352741100 /nfs/dbraw/zinc/74/11/00/352741100.db2.gz XRGDCDFOKGJAQU-RQJHMYQMSA-N -1 3 185.223 0.371 10 0 ACAEHM C[C@H]1OC2(CCC2)CN[C@H]1C(=O)[O-] 575573362 352741189 /nfs/dbraw/zinc/74/11/89/352741189.db2.gz XRGDCDFOKGJAQU-RNFRBKRXSA-N -1 3 185.223 0.371 10 0 ACAEHM N#CNC(=O)c1cc([O-])ccc1F 575574116 352744373 /nfs/dbraw/zinc/74/43/73/352744373.db2.gz IGKOBQYYAXQRLK-UHFFFAOYSA-N -1 3 180.138 0.742 10 0 ACAEHM CC1(C)C[C@H]1[C@@H](N)c1nnn[n-]1 575574554 352746484 /nfs/dbraw/zinc/74/64/84/352746484.db2.gz ZPBBRKLIEHZIBR-CRCLSJGQSA-N -1 3 167.216 0.246 10 0 ACAEHM CC1(C)C[C@H]1[C@H](N)c1nnn[n-]1 575574557 352746562 /nfs/dbraw/zinc/74/65/62/352746562.db2.gz ZPBBRKLIEHZIBR-WHFBIAKZSA-N -1 3 167.216 0.246 10 0 ACAEHM CC1(C)C[C@@H]1[C@@H](N)c1nnn[n-]1 575574555 352746639 /nfs/dbraw/zinc/74/66/39/352746639.db2.gz ZPBBRKLIEHZIBR-RFZPGFLSSA-N -1 3 167.216 0.246 10 0 ACAEHM CCc1nc(NNC)cc(=O)[n-]1 575575051 352749590 /nfs/dbraw/zinc/74/95/90/352749590.db2.gz XDMSWRUFZJTENX-UHFFFAOYSA-N -1 3 168.200 0.291 10 0 ACAEHM CN(c1ccccn1)c1nnn[n-]1 575576444 352756688 /nfs/dbraw/zinc/75/66/88/352756688.db2.gz TXWXBGNFXOOECL-UHFFFAOYSA-N -1 3 176.183 0.363 10 0 ACAEHM CN(c1ccccn1)c1nn[n-]n1 575576444 352756691 /nfs/dbraw/zinc/75/66/91/352756691.db2.gz TXWXBGNFXOOECL-UHFFFAOYSA-N -1 3 176.183 0.363 10 0 ACAEHM CC(C)c1nc(N(C)N)cc(=O)[n-]1 575576468 352756739 /nfs/dbraw/zinc/75/67/39/352756739.db2.gz WNKYYYZLUFUSPH-UHFFFAOYSA-N -1 3 182.227 0.616 10 0 ACAEHM CCc1nc(N(C)N)cc(=O)[n-]1 575576467 352756768 /nfs/dbraw/zinc/75/67/68/352756768.db2.gz WMHLKOGGZCUEQW-UHFFFAOYSA-N -1 3 168.200 0.055 10 0 ACAEHM Fc1ccnc(-c2cnn[n-]2)n1 575576407 352756967 /nfs/dbraw/zinc/75/69/67/352756967.db2.gz RINPOKVHYAQFAT-UHFFFAOYSA-N -1 3 165.131 0.401 10 0 ACAEHM Fc1ccnc(-c2c[n-]nn2)n1 575576407 352756969 /nfs/dbraw/zinc/75/69/69/352756969.db2.gz RINPOKVHYAQFAT-UHFFFAOYSA-N -1 3 165.131 0.401 10 0 ACAEHM Fc1ccnc(-c2cn[n-]n2)n1 575576407 352756973 /nfs/dbraw/zinc/75/69/73/352756973.db2.gz RINPOKVHYAQFAT-UHFFFAOYSA-N -1 3 165.131 0.401 10 0 ACAEHM O=C1CN(Cc2ccsn2)C(=O)[N-]1 575576560 352757539 /nfs/dbraw/zinc/75/75/39/352757539.db2.gz KFWKARXTSVPFJU-UHFFFAOYSA-N -1 3 197.219 0.195 10 0 ACAEHM C[C@H](CF)Nc1nc[n-]c(=O)c1N 575577104 352759575 /nfs/dbraw/zinc/75/95/75/352759575.db2.gz BNRCXTLVAFQXCO-SCSAIBSYSA-N -1 3 186.190 0.534 10 0 ACAEHM CCC(F)(F)Cc1nnn[n-]1 575577166 352759799 /nfs/dbraw/zinc/75/97/99/352759799.db2.gz ZNMRLTFEHNSDMJ-UHFFFAOYSA-N -1 3 162.143 0.788 10 0 ACAEHM C[C@@H](CF)Nc1nc[n-]c(=O)c1N 575577103 352760086 /nfs/dbraw/zinc/76/00/86/352760086.db2.gz BNRCXTLVAFQXCO-BYPYZUCNSA-N -1 3 186.190 0.534 10 0 ACAEHM NCc1c[n-]n(C2CCCC2)c1=O 575577501 352761835 /nfs/dbraw/zinc/76/18/35/352761835.db2.gz PNIHHQSLKZCYNH-SSDOTTSWSA-N -1 3 181.239 0.332 10 0 ACAEHM NCc1c[n-]n(C2CCCC2)c1=O 575577502 352761934 /nfs/dbraw/zinc/76/19/34/352761934.db2.gz PNIHHQSLKZCYNH-ZETCQYMHSA-N -1 3 181.239 0.332 10 0 ACAEHM Cn1nnnc1-c1ccccc1[O-] 575577835 352763704 /nfs/dbraw/zinc/76/37/04/352763704.db2.gz LTBPBKGNKVJCPM-UHFFFAOYSA-N -1 3 176.179 0.583 10 0 ACAEHM Nc1nc(-c2ccsn2)n[n-]1 575577932 352764761 /nfs/dbraw/zinc/76/47/61/352764761.db2.gz RUBMHUZQFJAXEB-UHFFFAOYSA-N -1 3 167.197 0.341 10 0 ACAEHM C[C@H]1CN(/C=C/C(=O)[O-])[C@@H]1C 575592006 352835155 /nfs/dbraw/zinc/83/51/55/352835155.db2.gz NTXOPXSEZQLUIJ-HKFDCFJWSA-N -1 3 155.197 0.925 10 0 ACAEHM CNNc1cc(=O)[n-]c(C)n1 575579571 352772676 /nfs/dbraw/zinc/77/26/76/352772676.db2.gz VEXPVYGYYUFJKB-UHFFFAOYSA-N -1 3 154.173 0.037 10 0 ACAEHM C[C@H](CF)Nc1cc(=O)[n-]cn1 575580416 352777260 /nfs/dbraw/zinc/77/72/60/352777260.db2.gz SOZYDQJUXNBAGE-RXMQYKEDSA-N -1 3 171.175 0.952 10 0 ACAEHM C[C@@H](CF)Nc1cc(=O)[n-]cn1 575580417 352777428 /nfs/dbraw/zinc/77/74/28/352777428.db2.gz SOZYDQJUXNBAGE-YFKPBYRVSA-N -1 3 171.175 0.952 10 0 ACAEHM Cc1ncc(-c2noc(=O)[n-]2)n1C 575582703 352789307 /nfs/dbraw/zinc/78/93/07/352789307.db2.gz RZFGKUCKADOSCD-UHFFFAOYSA-N -1 3 180.167 0.072 10 0 ACAEHM C[C@H]1C[C@]1(C)n1c(CO)n[n-]c1=S 575582975 352790493 /nfs/dbraw/zinc/79/04/93/352790493.db2.gz YYYYOGLADNZHOP-XNCJUZBTSA-N -1 3 199.279 0.814 10 0 ACAEHM C[C@@H]1C[C@]1(C)n1c(CO)n[n-]c1=S 575582976 352790507 /nfs/dbraw/zinc/79/05/07/352790507.db2.gz YYYYOGLADNZHOP-XRGYYRRGSA-N -1 3 199.279 0.814 10 0 ACAEHM C[C@H]1C[C@@]1(C)n1c(CO)n[n-]c1=S 575582977 352790636 /nfs/dbraw/zinc/79/06/36/352790636.db2.gz YYYYOGLADNZHOP-YLWLKBPMSA-N -1 3 199.279 0.814 10 0 ACAEHM C[C@@H]1C[C@@]1(C)n1c(CO)n[n-]c1=S 575582974 352790761 /nfs/dbraw/zinc/79/07/61/352790761.db2.gz YYYYOGLADNZHOP-SVGQVSJJSA-N -1 3 199.279 0.814 10 0 ACAEHM Cc1nc(-c2n[n-]c(CO)n2)cs1 575585369 352801705 /nfs/dbraw/zinc/80/17/05/352801705.db2.gz SGRMYGPKWLZNAZ-UHFFFAOYSA-N -1 3 196.235 0.729 10 0 ACAEHM C[C@]1(Cc2nnn[n-]2)CC1(F)F 575587632 352813374 /nfs/dbraw/zinc/81/33/74/352813374.db2.gz FWAQGWVPDCQFKO-YFKPBYRVSA-N -1 3 174.154 0.788 10 0 ACAEHM C[C@]1(Cc2nn[n-]n2)CC1(F)F 575587632 352813376 /nfs/dbraw/zinc/81/33/76/352813376.db2.gz FWAQGWVPDCQFKO-YFKPBYRVSA-N -1 3 174.154 0.788 10 0 ACAEHM C[C@@]1(Cc2nnn[n-]2)CC1(F)F 575587630 352813710 /nfs/dbraw/zinc/81/37/10/352813710.db2.gz FWAQGWVPDCQFKO-RXMQYKEDSA-N -1 3 174.154 0.788 10 0 ACAEHM C[C@@]1(Cc2nn[n-]n2)CC1(F)F 575587630 352813711 /nfs/dbraw/zinc/81/37/11/352813711.db2.gz FWAQGWVPDCQFKO-RXMQYKEDSA-N -1 3 174.154 0.788 10 0 ACAEHM C[C@@H]1CCN1[C@@H]1CCO[C@H]1C(=O)[O-] 575588132 352815963 /nfs/dbraw/zinc/81/59/63/352815963.db2.gz HQWGYASECKKTPZ-BWZBUEFSSA-N -1 3 185.223 0.323 10 0 ACAEHM C[C@@H]1CCN1[C@@H]1CCO[C@@H]1C(=O)[O-] 575588138 352815993 /nfs/dbraw/zinc/81/59/93/352815993.db2.gz HQWGYASECKKTPZ-PRJMDXOYSA-N -1 3 185.223 0.323 10 0 ACAEHM CC1CN([C@@H]2CCO[C@H]2C(=O)[O-])C1 575588084 352815997 /nfs/dbraw/zinc/81/59/97/352815997.db2.gz GXURTDRQBMZUPF-HTQZYQBOSA-N -1 3 185.223 0.180 10 0 ACAEHM CC1CN([C@H]2CCO[C@H]2C(=O)[O-])C1 575588085 352816038 /nfs/dbraw/zinc/81/60/38/352816038.db2.gz GXURTDRQBMZUPF-JGVFFNPUSA-N -1 3 185.223 0.180 10 0 ACAEHM CC1CN([C@H]2CCO[C@@H]2C(=O)[O-])C1 575588086 352816131 /nfs/dbraw/zinc/81/61/31/352816131.db2.gz GXURTDRQBMZUPF-YUMQZZPRSA-N -1 3 185.223 0.180 10 0 ACAEHM C[C@@H]1CCN1[C@H]1CCO[C@@H]1C(=O)[O-] 575588134 352816144 /nfs/dbraw/zinc/81/61/44/352816144.db2.gz HQWGYASECKKTPZ-CSMHCCOUSA-N -1 3 185.223 0.323 10 0 ACAEHM C[C@@H]1CCN1[C@H]1CCO[C@H]1C(=O)[O-] 575588137 352816259 /nfs/dbraw/zinc/81/62/59/352816259.db2.gz HQWGYASECKKTPZ-GJMOJQLCSA-N -1 3 185.223 0.323 10 0 ACAEHM C[C@H]1CCN1[C@@H]1CCO[C@@H]1C(=O)[O-] 575588152 352816289 /nfs/dbraw/zinc/81/62/89/352816289.db2.gz HQWGYASECKKTPZ-RNJXMRFFSA-N -1 3 185.223 0.323 10 0 ACAEHM C(c1nnn[n-]1)[C@@H]1C[C@H]2C[C@H]2C1 575588220 352817140 /nfs/dbraw/zinc/81/71/40/352817140.db2.gz ADTJUWAQRRPYOS-KVSKUHBBSA-N -1 3 164.212 0.788 10 0 ACAEHM C(c1nn[n-]n1)[C@@H]1C[C@H]2C[C@H]2C1 575588220 352817142 /nfs/dbraw/zinc/81/71/42/352817142.db2.gz ADTJUWAQRRPYOS-KVSKUHBBSA-N -1 3 164.212 0.788 10 0 ACAEHM O=C([O-])[C@H]1OCC[C@@H]1N1CC=CC1 575590454 352827694 /nfs/dbraw/zinc/82/76/94/352827694.db2.gz PKVZNRGGKOAGEB-YUMQZZPRSA-N -1 3 183.207 0.100 10 0 ACAEHM O=C([O-])[C@H]1OCC[C@H]1N1CC=CC1 575590453 352827903 /nfs/dbraw/zinc/82/79/03/352827903.db2.gz PKVZNRGGKOAGEB-SFYZADRCSA-N -1 3 183.207 0.100 10 0 ACAEHM O=C([O-])[C@@H]1OCC[C@H]1N1CC=CC1 575590440 352828014 /nfs/dbraw/zinc/82/80/14/352828014.db2.gz PKVZNRGGKOAGEB-HTQZYQBOSA-N -1 3 183.207 0.100 10 0 ACAEHM O=C([O-])[C@@H]1OCC[C@@H]1N1CC=CC1 575590452 352828045 /nfs/dbraw/zinc/82/80/45/352828045.db2.gz PKVZNRGGKOAGEB-JGVFFNPUSA-N -1 3 183.207 0.100 10 0 ACAEHM O=C([O-])/C=C/N1CC[C@@H]2C[C@@H]21 575591292 352831109 /nfs/dbraw/zinc/83/11/09/352831109.db2.gz XGGRHVUAKFTQMU-HRIRBXQDSA-N -1 3 153.181 0.679 10 0 ACAEHM O=C([O-])/C=C/N1CC[C@H]2C[C@H]21 575591296 352831305 /nfs/dbraw/zinc/83/13/05/352831305.db2.gz XGGRHVUAKFTQMU-QTLAMRMRSA-N -1 3 153.181 0.679 10 0 ACAEHM C[C@H]1C[C@@]1(C)CN=c1[n-]nc(N)[nH]1 575591653 352832928 /nfs/dbraw/zinc/83/29/28/352832928.db2.gz QGWDKUQOXGMJKM-XNCJUZBTSA-N -1 3 181.243 0.097 10 0 ACAEHM C[C@H]1C[C@]1(C)CN=c1[n-]nc(N)[nH]1 575591658 352833020 /nfs/dbraw/zinc/83/30/20/352833020.db2.gz QGWDKUQOXGMJKM-YLWLKBPMSA-N -1 3 181.243 0.097 10 0 ACAEHM C[C@@H]1C[C@@]1(C)CN=c1[n-]nc(N)[nH]1 575591654 352833028 /nfs/dbraw/zinc/83/30/28/352833028.db2.gz QGWDKUQOXGMJKM-XRGYYRRGSA-N -1 3 181.243 0.097 10 0 ACAEHM C[C@@H]1C[C@]1(C)CN=c1[n-]nc(N)[nH]1 575591649 352833073 /nfs/dbraw/zinc/83/30/73/352833073.db2.gz QGWDKUQOXGMJKM-SVGQVSJJSA-N -1 3 181.243 0.097 10 0 ACAEHM C[C@H]1[C@H](C)CN1/C=C/C(=O)[O-] 575592009 352835261 /nfs/dbraw/zinc/83/52/61/352835261.db2.gz NTXOPXSEZQLUIJ-OHUBKANTSA-N -1 3 155.197 0.925 10 0 ACAEHM C[C@@H]1CN(/C=C/C(=O)[O-])[C@@H]1C 575592007 352835284 /nfs/dbraw/zinc/83/52/84/352835284.db2.gz NTXOPXSEZQLUIJ-KYNVUQBWSA-N -1 3 155.197 0.925 10 0 ACAEHM C[C@H]1CN(/C=C/C(=O)[O-])[C@H]1C 575591999 352835379 /nfs/dbraw/zinc/83/53/79/352835379.db2.gz NTXOPXSEZQLUIJ-FWDZIHJBSA-N -1 3 155.197 0.925 10 0 ACAEHM CNNc1cc(=O)[n-]c(C2CC2)n1 575592674 352838886 /nfs/dbraw/zinc/83/88/86/352838886.db2.gz ASFIRKINXDQHAP-UHFFFAOYSA-N -1 3 180.211 0.606 10 0 ACAEHM C[C@@H]1CCN1/C=C/C(=O)[O-] 575593242 352841777 /nfs/dbraw/zinc/84/17/77/352841777.db2.gz ZKAGCJWBJWDDRZ-MXTDHUQFSA-N -1 3 141.170 0.679 10 0 ACAEHM C[C@H]1CCN1/C=C/C(=O)[O-] 575593243 352841919 /nfs/dbraw/zinc/84/19/19/352841919.db2.gz ZKAGCJWBJWDDRZ-QVQDZQDPSA-N -1 3 141.170 0.679 10 0 ACAEHM COCCCc1cc(=O)[nH][n-]1 575600949 352864178 /nfs/dbraw/zinc/86/41/78/352864178.db2.gz ADSIBOWDSQBCNM-UHFFFAOYSA-N -1 3 156.185 0.694 10 0 ACAEHM COCCc1cc(=O)[nH][n-]1 575601237 352864261 /nfs/dbraw/zinc/86/42/61/352864261.db2.gz RHQRVURLPDXTTC-UHFFFAOYSA-N -1 3 142.158 0.304 10 0 ACAEHM O=c1cc(C[C@@H]2CCCO2)[n-][nH]1 575601318 352864761 /nfs/dbraw/zinc/86/47/61/352864761.db2.gz ZCRFNBDKNWIELL-ZETCQYMHSA-N -1 3 168.196 0.837 10 0 ACAEHM O=c1cc(C[C@H]2CCCO2)[n-][nH]1 575601317 352865029 /nfs/dbraw/zinc/86/50/29/352865029.db2.gz ZCRFNBDKNWIELL-SSDOTTSWSA-N -1 3 168.196 0.837 10 0 ACAEHM COC(=O)c1c(N)cc([O-])cc1OC 575639961 352870239 /nfs/dbraw/zinc/87/02/39/352870239.db2.gz LYLIMCCYFAMMNE-UHFFFAOYSA-N -1 3 197.190 0.770 10 0 ACAEHM N#Cc1cc(F)cc(CO)c1[O-] 575645209 352873749 /nfs/dbraw/zinc/87/37/49/352873749.db2.gz FLIKLDSYOUDVOI-UHFFFAOYSA-N -1 3 167.139 0.895 10 0 ACAEHM CCc1c([O-])cc(C(N)=O)cc1C#N 575646466 352875634 /nfs/dbraw/zinc/87/56/34/352875634.db2.gz NYNZRFSPZFQYKK-UHFFFAOYSA-N -1 3 190.202 0.925 10 0 ACAEHM CCc1c([O-])cc(C#N)cc1C(N)=O 575647341 352876995 /nfs/dbraw/zinc/87/69/95/352876995.db2.gz SBEAMKNQJMQIQR-UHFFFAOYSA-N -1 3 190.202 0.925 10 0 ACAEHM CCc1c(C#N)cc([O-])cc1C(N)=O 575647380 352877155 /nfs/dbraw/zinc/87/71/55/352877155.db2.gz SNKIERRSSGKHAU-UHFFFAOYSA-N -1 3 190.202 0.925 10 0 ACAEHM N#Cc1cc([O-])cc(CO)c1F 575647977 352877668 /nfs/dbraw/zinc/87/76/68/352877668.db2.gz NLJQUPZFHMKSPO-UHFFFAOYSA-N -1 3 167.139 0.895 10 0 ACAEHM N#Cc1cc([O-])c(CO)cc1F 575648379 352878164 /nfs/dbraw/zinc/87/81/64/352878164.db2.gz PXSPQRZNOIQZGG-UHFFFAOYSA-N -1 3 167.139 0.895 10 0 ACAEHM COc1cc(C(N)=O)c(OC)cc1[O-] 575670957 352885430 /nfs/dbraw/zinc/88/54/30/352885430.db2.gz FHBOZVITKGNRLN-UHFFFAOYSA-N -1 3 197.190 0.508 10 0 ACAEHM COc1ccc(C(N)=O)c(F)c1[O-] 575705448 352891438 /nfs/dbraw/zinc/89/14/38/352891438.db2.gz IYWILPCWUYNKHS-UHFFFAOYSA-N -1 3 185.154 0.639 10 0 ACAEHM COc1c(C(N)=O)ccc(F)c1[O-] 575706136 352891806 /nfs/dbraw/zinc/89/18/06/352891806.db2.gz RYIYWYZESXDRRE-UHFFFAOYSA-N -1 3 185.154 0.639 10 0 ACAEHM COc1cc(F)c([O-])cc1C(N)=O 575706137 352892081 /nfs/dbraw/zinc/89/20/81/352892081.db2.gz RZOJFLZXOOGTSC-UHFFFAOYSA-N -1 3 185.154 0.639 10 0 ACAEHM COc1c([O-])cc(F)cc1C(N)=O 575706547 352892151 /nfs/dbraw/zinc/89/21/51/352892151.db2.gz YZSMJTKAYYBOBM-UHFFFAOYSA-N -1 3 185.154 0.639 10 0 ACAEHM COc1c([O-])cc(C(N)=O)cc1F 575705793 352892229 /nfs/dbraw/zinc/89/22/29/352892229.db2.gz NPIRLWSGYAUYDT-UHFFFAOYSA-N -1 3 185.154 0.639 10 0 ACAEHM COC(=O)Cc1ccc([O-])c(F)c1N 575731008 352905871 /nfs/dbraw/zinc/90/58/71/352905871.db2.gz YCPNMDATIMEHDI-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1cc(F)c([O-])cc1N 575730930 352905733 /nfs/dbraw/zinc/90/57/33/352905733.db2.gz NYZLNSMQDGWWMW-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1c([O-])cc(N)cc1F 575730953 352905775 /nfs/dbraw/zinc/90/57/75/352905775.db2.gz PNKDHQOHAOGDOB-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1c(N)cc(F)cc1[O-] 575731001 352905805 /nfs/dbraw/zinc/90/58/05/352905805.db2.gz VVYUUJMIRIHNMI-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1c(N)ccc(F)c1[O-] 575730817 352905813 /nfs/dbraw/zinc/90/58/13/352905813.db2.gz IDBPRNBPYUTVCJ-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1cc(N)cc([O-])c1F 575730958 352905889 /nfs/dbraw/zinc/90/58/89/352905889.db2.gz PXBIUYHPAZEAKZ-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1ccc(N)c(F)c1[O-] 575730715 352905911 /nfs/dbraw/zinc/90/59/11/352905911.db2.gz ADVIHLFTJBWLHH-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1c(N)cc([O-])cc1F 575730794 352905954 /nfs/dbraw/zinc/90/59/54/352905954.db2.gz GCFDAXIJBFOCEH-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)Cc1cc(N)c(F)c([O-])c1 575730846 352906012 /nfs/dbraw/zinc/90/60/12/352906012.db2.gz JKMIAHVPILHLBL-UHFFFAOYSA-N -1 3 199.181 0.829 10 0 ACAEHM COC(=O)c1cc(=O)[n-]n1C(C)C 584658947 352909764 /nfs/dbraw/zinc/90/97/64/352909764.db2.gz PNEXKRDNVBJSRR-UHFFFAOYSA-N -1 3 184.195 0.956 10 0 ACAEHM [O-]c1ccc(O)c2[nH]c(CO)nc12 75569722 371648248 /nfs/dbraw/zinc/64/82/48/371648248.db2.gz CFQBVXJWHDQAOJ-UHFFFAOYSA-N -1 3 180.163 0.466 10 0 ACAEHM O=CNCC(=O)Nc1ccccc1[O-] 165460461 371678221 /nfs/dbraw/zinc/67/82/21/371678221.db2.gz MGQJRJYUFUSKCF-UHFFFAOYSA-N -1 3 194.190 0.077 10 0 ACAEHM CC(=O)C1=C(O)C(=C(C)[O-])CC1 198712036 371698098 /nfs/dbraw/zinc/69/80/98/371698098.db2.gz ZLASDIPTJBGRBZ-HTQZYQBOSA-N -1 3 168.192 0.760 10 0 ACAEHM Cc1cc2c(cn1)C(=O)[N-]C2=O 211655724 371708277 /nfs/dbraw/zinc/70/82/77/371708277.db2.gz AHUIEAJQPWXIRN-UHFFFAOYSA-N -1 3 162.148 0.274 10 0 ACAEHM Cn1ccc(-c2nn(C)c(=S)[n-]2)n1 231908678 371723879 /nfs/dbraw/zinc/72/38/79/371723879.db2.gz OSWHJWUUSKVSNR-UHFFFAOYSA-N -1 3 195.251 0.504 10 0 ACAEHM CCON=C([O-])Nc1nncs1 306621586 371763094 /nfs/dbraw/zinc/76/30/94/371763094.db2.gz ZJSTYHDQAKVRHA-UHFFFAOYSA-N -1 3 188.212 0.611 10 0 ACAEHM CCO[N-]C(=O)Nc1nncs1 306621586 371763100 /nfs/dbraw/zinc/76/31/00/371763100.db2.gz ZJSTYHDQAKVRHA-UHFFFAOYSA-N -1 3 188.212 0.611 10 0 ACAEHM CC=CCNC(=O)c1c[n-]nn1 307315387 371778129 /nfs/dbraw/zinc/77/81/29/371778129.db2.gz ISDACXWVWMPYLK-NSCUHMNNSA-N -1 3 166.184 0.111 10 0 ACAEHM CC=CCNC(=O)c1cnn[n-]1 307315387 371778136 /nfs/dbraw/zinc/77/81/36/371778136.db2.gz ISDACXWVWMPYLK-NSCUHMNNSA-N -1 3 166.184 0.111 10 0 ACAEHM CC=CCNC(=O)c1cn[n-]n1 307315387 371778142 /nfs/dbraw/zinc/77/81/42/371778142.db2.gz ISDACXWVWMPYLK-NSCUHMNNSA-N -1 3 166.184 0.111 10 0 ACAEHM FC(F)c1nnc(-c2nc[n-]n2)o1 307522452 371782008 /nfs/dbraw/zinc/78/20/08/371782008.db2.gz HSGSKTCKRRMFEE-UHFFFAOYSA-N -1 3 187.109 0.792 10 0 ACAEHM Cc1cc(=O)[n-]c(CC(N)=S)n1 575463801 371820678 /nfs/dbraw/zinc/82/06/78/371820678.db2.gz FSXJFQPQHOMYRW-UHFFFAOYSA-N -1 3 183.236 0.319 10 0 ACAEHM Cc1nc(SC(C)C)nc(=NN)[n-]1 575543646 371828360 /nfs/dbraw/zinc/82/83/60/371828360.db2.gz BBMQTBYKILXTRW-UHFFFAOYSA-N -1 3 199.283 0.966 10 0 ACAEHM Cc1nc(SC(C)C)[n-]c(=NN)n1 575543646 371828365 /nfs/dbraw/zinc/82/83/65/371828365.db2.gz BBMQTBYKILXTRW-UHFFFAOYSA-N -1 3 199.283 0.966 10 0 ACAEHM Cc1nc(=NN)nc(SC(C)C)[n-]1 575543646 371828370 /nfs/dbraw/zinc/82/83/70/371828370.db2.gz BBMQTBYKILXTRW-UHFFFAOYSA-N -1 3 199.283 0.966 10 0 ACAEHM O=C1CN([C@@]23CCC[C@@H]2C3)C(=O)[N-]1 575566661 371830742 /nfs/dbraw/zinc/83/07/42/371830742.db2.gz JDOVEZMVDFRZMS-HZGVNTEJSA-N -1 3 180.207 0.481 10 0 ACAEHM O=C1CN([C@]23CCC[C@H]2C3)C(=O)[N-]1 575566665 371831059 /nfs/dbraw/zinc/83/10/59/371831059.db2.gz JDOVEZMVDFRZMS-RCOVLWMOSA-N -1 3 180.207 0.481 10 0 ACAEHM CC[C@@](C)(O)c1nn[n-]c1C=O 584635017 371841126 /nfs/dbraw/zinc/84/11/26/371841126.db2.gz GSHVVTPXTWRBBW-SSDOTTSWSA-N -1 3 169.184 0.235 10 0 ACAEHM CC[C@@](C)(O)c1[n-]nnc1C=O 584635017 371841133 /nfs/dbraw/zinc/84/11/33/371841133.db2.gz GSHVVTPXTWRBBW-SSDOTTSWSA-N -1 3 169.184 0.235 10 0 ACAEHM CC[C@@](C)(O)c1n[n-]nc1C=O 584635017 371841136 /nfs/dbraw/zinc/84/11/36/371841136.db2.gz GSHVVTPXTWRBBW-SSDOTTSWSA-N -1 3 169.184 0.235 10 0 ACAEHM CC[C@](C)(O)c1nn[n-]c1C=O 584635018 371841353 /nfs/dbraw/zinc/84/13/53/371841353.db2.gz GSHVVTPXTWRBBW-ZETCQYMHSA-N -1 3 169.184 0.235 10 0 ACAEHM CC[C@](C)(O)c1[n-]nnc1C=O 584635018 371841358 /nfs/dbraw/zinc/84/13/58/371841358.db2.gz GSHVVTPXTWRBBW-ZETCQYMHSA-N -1 3 169.184 0.235 10 0 ACAEHM CC[C@](C)(O)c1n[n-]nc1C=O 584635018 371841365 /nfs/dbraw/zinc/84/13/65/371841365.db2.gz GSHVVTPXTWRBBW-ZETCQYMHSA-N -1 3 169.184 0.235 10 0 ACAEHM CC(C)OC(=O)c1cnn[n-]1 83119323 375374371 /nfs/dbraw/zinc/37/43/71/375374371.db2.gz DELZTIPPOHYJRP-UHFFFAOYSA-N -1 3 155.157 0.370 10 0 ACAEHM CC(C)OC(=O)c1c[n-]nn1 83119323 375374377 /nfs/dbraw/zinc/37/43/77/375374377.db2.gz DELZTIPPOHYJRP-UHFFFAOYSA-N -1 3 155.157 0.370 10 0 ACAEHM CC(=O)[N-]OCc1cnoc1C 306454289 375446751 /nfs/dbraw/zinc/44/67/51/375446751.db2.gz ZQXYQIRGZAWEOM-UHFFFAOYSA-N -1 3 170.168 0.551 10 0 ACAEHM [O-]c1cncnc1N1CCCC1 306574496 375453748 /nfs/dbraw/zinc/45/37/48/375453748.db2.gz IKXAQLVEYFSJGJ-UHFFFAOYSA-N -1 3 165.196 0.782 10 0 ACAEHM C[C@@H](F)CCNC(=O)c1cnn[n-]1 647268338 375635247 /nfs/dbraw/zinc/63/52/47/375635247.db2.gz XRRQIBBGMBHPOR-RXMQYKEDSA-N -1 3 186.190 0.283 10 0 ACAEHM C[C@@H](F)CCNC(=O)c1cn[n-]n1 647268338 375635248 /nfs/dbraw/zinc/63/52/48/375635248.db2.gz XRRQIBBGMBHPOR-RXMQYKEDSA-N -1 3 186.190 0.283 10 0 ACAEHM C[C@@H](F)CCNC(=O)c1c[n-]nn1 647268338 375635244 /nfs/dbraw/zinc/63/52/44/375635244.db2.gz XRRQIBBGMBHPOR-RXMQYKEDSA-N -1 3 186.190 0.283 10 0 ACAEHM C[C@H](F)CCNC(=O)c1c[n-]nn1 647268339 375635370 /nfs/dbraw/zinc/63/53/70/375635370.db2.gz XRRQIBBGMBHPOR-YFKPBYRVSA-N -1 3 186.190 0.283 10 0 ACAEHM C[C@H](F)CCNC(=O)c1cnn[n-]1 647268339 375635371 /nfs/dbraw/zinc/63/53/71/375635371.db2.gz XRRQIBBGMBHPOR-YFKPBYRVSA-N -1 3 186.190 0.283 10 0 ACAEHM C[C@H](F)CCNC(=O)c1cn[n-]n1 647268339 375635374 /nfs/dbraw/zinc/63/53/74/375635374.db2.gz XRRQIBBGMBHPOR-YFKPBYRVSA-N -1 3 186.190 0.283 10 0 ACAEHM CS(=O)(=O)[N-]c1ccc(N)cn1 36904072 409322565 /nfs/dbraw/zinc/32/25/65/409322565.db2.gz GCQXSKNZSJHYKS-UHFFFAOYSA-N -1 3 187.224 0.035 10 0 ACAEHM CC1=CCN(CCOCC(=O)[O-])CC1 652418291 409356187 /nfs/dbraw/zinc/35/61/87/409356187.db2.gz BLQUTZVRHLVIPR-UHFFFAOYSA-N -1 3 199.250 0.740 10 0 ACAEHM C[C@H]1CCCCN1c1c([O-])c(=O)c1=O 101403844 409447524 /nfs/dbraw/zinc/44/75/24/409447524.db2.gz OVIFDGTURGFLIN-LURJTMIESA-N -1 3 195.218 0.367 10 0 ACAEHM CCC(C)(C)Nc1c([O-])c(=O)c1=O 101568633 409447540 /nfs/dbraw/zinc/44/75/40/409447540.db2.gz MIHYQSIBFQEETC-UHFFFAOYSA-N -1 3 183.207 0.589 10 0 ACAEHM O=c1c([O-])c(N2CCCCCC2)c1=O 101401448 409447585 /nfs/dbraw/zinc/44/75/85/409447585.db2.gz ODVURYRGEDWUKC-UHFFFAOYSA-N -1 3 195.218 0.369 10 0 ACAEHM C[C@@H]1CCCCN1c1c([O-])c(=O)c1=O 101403843 409447661 /nfs/dbraw/zinc/44/76/61/409447661.db2.gz OVIFDGTURGFLIN-ZCFIWIBFSA-N -1 3 195.218 0.367 10 0 ACAEHM CN(C)CCn1[n-]c2c(c1=O)CCC2 107628422 409458802 /nfs/dbraw/zinc/45/88/02/409458802.db2.gz ZVDXACHYWAALGA-QMMMGPOBSA-N -1 3 195.266 0.546 10 0 ACAEHM C[C@@H](NC(=O)c1c[n-]nn1)C(C)(C)C 132835235 409492288 /nfs/dbraw/zinc/49/22/88/409492288.db2.gz PPAVDYZFWLRJOU-ZCFIWIBFSA-N -1 3 196.254 0.969 10 0 ACAEHM C[C@@H](NC(=O)c1cnn[n-]1)C(C)(C)C 132835235 409492293 /nfs/dbraw/zinc/49/22/93/409492293.db2.gz PPAVDYZFWLRJOU-ZCFIWIBFSA-N -1 3 196.254 0.969 10 0 ACAEHM C[C@@H](NC(=O)c1cn[n-]n1)C(C)(C)C 132835235 409492295 /nfs/dbraw/zinc/49/22/95/409492295.db2.gz PPAVDYZFWLRJOU-ZCFIWIBFSA-N -1 3 196.254 0.969 10 0 ACAEHM CC[C@H]1CCN1Cc1nc(=O)[n-][nH]1 306749938 409585996 /nfs/dbraw/zinc/58/59/96/409585996.db2.gz IKMUTXHCJSRHGI-LURJTMIESA-N -1 3 182.227 0.082 10 0 ACAEHM CC[C@@H]1CCN1Cc1nc(=O)[n-][nH]1 306749943 409587786 /nfs/dbraw/zinc/58/77/86/409587786.db2.gz IKMUTXHCJSRHGI-ZCFIWIBFSA-N -1 3 182.227 0.082 10 0 ACAEHM CC(C)C1(NCc2n[nH]c(=O)[n-]2)CC1 378867564 409812628 /nfs/dbraw/zinc/81/26/28/409812628.db2.gz FNQWQDLQVPTNAA-UHFFFAOYSA-N -1 3 196.254 0.789 10 0 ACAEHM CCCCN=c1[n-]c(C(N)=O)cs1 379382549 409838523 /nfs/dbraw/zinc/83/85/23/409838523.db2.gz JCKBCFZGRMPHJA-UHFFFAOYSA-N -1 3 199.279 0.876 10 0 ACAEHM FC1(F)CCC[C@@H]1[N-]c1nn[nH]n1 575463576 410057755 /nfs/dbraw/zinc/05/77/55/410057755.db2.gz HGDJRBNXQAFVBW-BYPYZUCNSA-N -1 3 189.169 0.799 10 0 ACAEHM FC1(F)CCC[C@H]1[N-]c1nn[nH]n1 575463580 410058102 /nfs/dbraw/zinc/05/81/02/410058102.db2.gz HGDJRBNXQAFVBW-SCSAIBSYSA-N -1 3 189.169 0.799 10 0 ACAEHM CC(F)(F)C(C)(C)[N-]c1nn[nH]n1 575505742 410078225 /nfs/dbraw/zinc/07/82/25/410078225.db2.gz UKQQXBNLCSRZKG-UHFFFAOYSA-N -1 3 191.185 1.045 10 0 ACAEHM CCNc1nc(C2CC2)cc(=O)[n-]1 575519765 410082414 /nfs/dbraw/zinc/08/24/14/410082414.db2.gz UTUQFQRDGRZTOM-UHFFFAOYSA-N -1 3 179.223 1.491 10 0 ACAEHM CC(C)c1n[n-]c(=NCCN(C)C)o1 649222043 410178043 /nfs/dbraw/zinc/17/80/43/410178043.db2.gz GFKQGNAVEAUNNN-UHFFFAOYSA-N -1 3 198.270 0.588 10 0 ACAEHM CC[C@H]([N-]S(C)(=O)=O)C(F)F 649659324 410221236 /nfs/dbraw/zinc/22/12/36/410221236.db2.gz GOBFWIZSJBTHSU-BYPYZUCNSA-N -1 3 187.211 0.579 10 0 ACAEHM CC[C@@H]([N-]S(C)(=O)=O)C(F)F 649659328 410223190 /nfs/dbraw/zinc/22/31/90/410223190.db2.gz GOBFWIZSJBTHSU-SCSAIBSYSA-N -1 3 187.211 0.579 10 0 ACAEHM CO[N-]C(=O)C[C@H](O)C(C)C 307674421 629799620 /nfs/dbraw/zinc/79/96/20/629799620.db2.gz CMCJWSHJELSQFT-LURJTMIESA-N -1 3 161.201 0.071 10 0 ACAEHM O=C([O-])[C@@H](NC1CC1)c1ccncc1 77276792 572878961 /nfs/dbraw/zinc/87/89/61/572878961.db2.gz MQVKIHGEQNXJBW-VIFPVBQESA-N -1 3 192.218 0.959 10 0 ACAEHM CCNCc1cc(C(=O)[O-])nn1C 257921314 572996219 /nfs/dbraw/zinc/99/62/19/572996219.db2.gz NSZUIMQHMVVCIN-UHFFFAOYSA-N -1 3 183.211 0.228 10 0 ACAEHM Cc1cc(=O)[n-]c([C@H]2CCCOC2)n1 82580505 573111329 /nfs/dbraw/zinc/11/13/29/573111329.db2.gz KUALXHKVQWUYNG-QMMMGPOBSA-N -1 3 194.234 0.972 10 0 ACAEHM O=c1ccnc([C@H]2CCCOC2)[n-]1 82580520 573111353 /nfs/dbraw/zinc/11/13/53/573111353.db2.gz HCPJLHIIGFXWGE-ZETCQYMHSA-N -1 3 180.207 0.664 10 0 ACAEHM Cc1nc(CN(C)C)[n-]c(=O)c1C 85792216 573151181 /nfs/dbraw/zinc/15/11/81/573151181.db2.gz FUXUVYXPTFEJJN-UHFFFAOYSA-N -1 3 181.239 0.448 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1cccc(F)n1 104668544 573151225 /nfs/dbraw/zinc/15/12/25/573151225.db2.gz FPWRFFMTUHSOQB-YFKPBYRVSA-N -1 3 184.170 0.695 10 0 ACAEHM CC[C@](C)(O)c1sc(N)nc1[O-] 238291296 573151252 /nfs/dbraw/zinc/15/12/52/573151252.db2.gz VYSAPTSCILDECW-FBCQKBJTSA-N -1 3 188.252 0.104 10 0 ACAEHM CC(C)[N-]S(=O)(=O)C(F)F 82720513 573166793 /nfs/dbraw/zinc/16/67/93/573166793.db2.gz MPVUQXFBBAEYER-UHFFFAOYSA-N -1 3 173.184 0.537 10 0 ACAEHM CN(/C=C/C(=O)[O-])CC1CC(O)C1 125785671 573166935 /nfs/dbraw/zinc/16/69/35/573166935.db2.gz AEGMGXRIFJGFNQ-NSCUHMNNSA-N -1 3 185.223 0.287 10 0 ACAEHM CCNCc1cnsc1C(=O)[O-] 257961861 573183928 /nfs/dbraw/zinc/18/39/28/573183928.db2.gz UNKFQMNJNDHQJH-UHFFFAOYSA-N -1 3 186.236 0.951 10 0 ACAEHM Cc1cccc([C@@](C)(N)C(=O)[O-])c1N 104684504 573184426 /nfs/dbraw/zinc/18/44/26/573184426.db2.gz RKCZKSSWMMQOAO-SNVBAGLBSA-N -1 3 194.234 0.836 10 0 ACAEHM Nc1ncc(C(=O)[O-])cc1[C@H]1CCN1 104683322 573184604 /nfs/dbraw/zinc/18/46/04/573184604.db2.gz AHNHKLNLRKFNSG-SSDOTTSWSA-N -1 3 193.206 0.396 10 0 ACAEHM CCO[N-]C(=O)CN1CCC[C@H]1C 308304080 573199356 /nfs/dbraw/zinc/19/93/56/573199356.db2.gz MMDKCVLOJXOYCL-MRVPVSSYSA-N -1 3 186.255 0.538 10 0 ACAEHM CCO[N-]C(=O)CN1CCC[C@@H]1C 308304082 573199600 /nfs/dbraw/zinc/19/96/00/573199600.db2.gz MMDKCVLOJXOYCL-QMMMGPOBSA-N -1 3 186.255 0.538 10 0 ACAEHM N[C@@H](CO)c1ccc(F)c([O-])c1F 257967052 573199734 /nfs/dbraw/zinc/19/97/34/573199734.db2.gz CKWUWDLGIQMVCU-LURJTMIESA-N -1 3 189.161 0.663 10 0 ACAEHM CNc1cc([O-])cn1O 104697900 573200346 /nfs/dbraw/zinc/20/03/46/573200346.db2.gz ZHPHPBDAMQDQJQ-UHFFFAOYSA-N -1 3 128.131 0.473 10 0 ACAEHM COC([O-])=NC(=S)NCC(C)C 238310715 573202829 /nfs/dbraw/zinc/20/28/29/573202829.db2.gz SKOLZABGAJBRJG-UHFFFAOYSA-N -1 3 190.268 0.873 10 0 ACAEHM COC(=O)[N-]C(=S)NCC(C)C 238310715 573202833 /nfs/dbraw/zinc/20/28/33/573202833.db2.gz SKOLZABGAJBRJG-UHFFFAOYSA-N -1 3 190.268 0.873 10 0 ACAEHM Nc1ncc([C@@H]2CCOC2)c(=O)[n-]1 258483980 573203461 /nfs/dbraw/zinc/20/34/61/573203461.db2.gz ITZXJBVWIYIVDU-RXMQYKEDSA-N -1 3 181.195 0.268 10 0 ACAEHM C[C@H]1C[C@@H](N2CC(=O)[N-]C2=O)CCO1 235736552 573208899 /nfs/dbraw/zinc/20/88/99/573208899.db2.gz NPCSORJXJSROLY-BQBZGAKWSA-N -1 3 198.222 0.106 10 0 ACAEHM Cc1[n-]n(-c2cccnn2)c(=O)c1N 235970016 573212653 /nfs/dbraw/zinc/21/26/53/573212653.db2.gz HJKBAXIWPJMNAI-UHFFFAOYSA-N -1 3 191.194 0.259 10 0 ACAEHM Nc1ncc2n1CCC[C@@H]2C(=O)[O-] 257971992 573212818 /nfs/dbraw/zinc/21/28/18/573212818.db2.gz YSDQZBSXURDWGY-YFKPBYRVSA-N -1 3 181.195 0.427 10 0 ACAEHM CC(C)[C@@H]1CO[C@H](C(=O)[O-])CN1 257972069 573212980 /nfs/dbraw/zinc/21/29/80/573212980.db2.gz YTMSKTXIJPADKP-BQBZGAKWSA-N -1 3 173.212 0.084 10 0 ACAEHM CC(C)[C@H]1CO[C@@H](C(=O)[O-])CN1 257972073 573213148 /nfs/dbraw/zinc/21/31/48/573213148.db2.gz YTMSKTXIJPADKP-RNFRBKRXSA-N -1 3 173.212 0.084 10 0 ACAEHM C[C@H](C(=O)[O-])[C@]1(F)CCN(C)C1 257972044 573213191 /nfs/dbraw/zinc/21/31/91/573213191.db2.gz YTGRBRUUQAKGOJ-SVRRBLITSA-N -1 3 175.203 0.751 10 0 ACAEHM COc1cnc(CNC2CC2)[n-]c1=O 308520711 573225291 /nfs/dbraw/zinc/22/52/91/573225291.db2.gz XQRSKZCDCLVQML-UHFFFAOYSA-N -1 3 195.222 0.443 10 0 ACAEHM C/C=C(\C)C(=O)[N-]O[C@@H]1CCOC1 308312811 573230060 /nfs/dbraw/zinc/23/00/60/573230060.db2.gz SLMCVYONVIZSTA-HOOMWESVSA-N -1 3 185.223 0.789 10 0 ACAEHM CNc1nc2c(c(=O)[n-]1)N[C@@H](C)CN2 238324161 573237199 /nfs/dbraw/zinc/23/71/99/573237199.db2.gz NJBSKXHSGGTBAT-BYPYZUCNSA-N -1 3 195.226 0.038 10 0 ACAEHM NCn1cnc2ccc([O-])cc2c1=O 258244262 573237501 /nfs/dbraw/zinc/23/75/01/573237501.db2.gz QFRKUSNFCJVASQ-UHFFFAOYSA-N -1 3 191.190 0.018 10 0 ACAEHM CNc1nc2c(c(=O)[n-]1)N[C@H](C)CN2 238324142 573237698 /nfs/dbraw/zinc/23/76/98/573237698.db2.gz NJBSKXHSGGTBAT-SCSAIBSYSA-N -1 3 195.226 0.038 10 0 ACAEHM C[C@H](CC(=O)[O-])N1CC[C@@H](F)C1 689937064 573239470 /nfs/dbraw/zinc/23/94/70/573239470.db2.gz YZAVDUYMXIWRKI-RNFRBKRXSA-N -1 3 175.203 0.893 10 0 ACAEHM CO[C@@H](C)Cc1nc(CO)cc(=O)[n-]1 308526854 573239676 /nfs/dbraw/zinc/23/96/76/573239676.db2.gz JJIPHSDVUKFTDX-LURJTMIESA-N -1 3 198.222 0.252 10 0 ACAEHM CC(C)c1nnsc1C(=O)[N-]C#N 86077342 573251901 /nfs/dbraw/zinc/25/19/01/573251901.db2.gz DPQNZYWVACAUBW-UHFFFAOYSA-N -1 3 196.235 0.872 10 0 ACAEHM CC(C)Cn1[n-]cc(CN)c1=O 257979896 573251984 /nfs/dbraw/zinc/25/19/84/573251984.db2.gz NLOGNTXPULLXPY-UHFFFAOYSA-N -1 3 169.228 0.703 10 0 ACAEHM O=C1[N-]C(=O)c2c(CCO)cccc21 116137614 573252210 /nfs/dbraw/zinc/25/22/10/573252210.db2.gz BRONALLIAIBEPV-UHFFFAOYSA-N -1 3 191.186 0.105 10 0 ACAEHM O=C([O-])[C@@H]1C[C@H]1NCc1ccccn1 259391673 573252218 /nfs/dbraw/zinc/25/22/18/573252218.db2.gz WYERVBDUXRYETG-RKDXNWHRSA-N -1 3 192.218 0.644 10 0 ACAEHM O=C([O-])C[C@@H]1NCCc2ncsc21 74238080 573271335 /nfs/dbraw/zinc/27/13/35/573271335.db2.gz PVYIYWMSNORQQX-LURJTMIESA-N -1 3 198.247 0.805 10 0 ACAEHM CNc1cc(=O)[n-]c(N(C)C)n1 238329907 573272389 /nfs/dbraw/zinc/27/23/89/573272389.db2.gz DIPZYFBZDKRDNO-UHFFFAOYSA-N -1 3 168.200 0.290 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@@H](O)c1cccc(F)c1 74236494 573271779 /nfs/dbraw/zinc/27/17/79/573271779.db2.gz MOTTWIORYVJUGV-SFYZADRCSA-N -1 3 199.181 0.271 10 0 ACAEHM CC(C)NCc1cnn(C)c1C(=O)[O-] 257987275 573273593 /nfs/dbraw/zinc/27/35/93/573273593.db2.gz XPSIDFJKBYJGGG-UHFFFAOYSA-N -1 3 197.238 0.616 10 0 ACAEHM N[C@@H](C(=O)[O-])[C@H](O)c1cccc(F)c1 74236495 573273625 /nfs/dbraw/zinc/27/36/25/573273625.db2.gz MOTTWIORYVJUGV-HTQZYQBOSA-N -1 3 199.181 0.271 10 0 ACAEHM NC[C@]1(F)CC[C@@H](C(=O)[O-])C1 258617313 573274246 /nfs/dbraw/zinc/27/42/46/573274246.db2.gz WJYKYHGCJYGWDL-VDTYLAMSSA-N -1 3 161.176 0.538 10 0 ACAEHM NCc1cnsc1C(=O)[O-] 257987105 573274424 /nfs/dbraw/zinc/27/44/24/573274424.db2.gz XLTOLUUZYWMKTF-UHFFFAOYSA-N -1 3 158.182 0.300 10 0 ACAEHM CN1CCCN2C=CCC(C(=O)[O-])=C12 105692521 573274725 /nfs/dbraw/zinc/27/47/25/573274725.db2.gz NBMJNQYCLMNCIL-UHFFFAOYSA-N -1 3 194.234 0.838 10 0 ACAEHM CN1C[C@H]2CC(=O)C[C@@H](C1)C2C(=O)[O-] 257988348 573274154 /nfs/dbraw/zinc/27/41/54/573274154.db2.gz FDELQRNOVQLMLS-AVSFMBPQSA-N -1 3 197.234 0.228 10 0 ACAEHM Cc1cnc(-n2[n-]c(N)cc2=O)s1 74242255 573276719 /nfs/dbraw/zinc/27/67/19/573276719.db2.gz XLVFLXNCLSQSDO-UHFFFAOYSA-N -1 3 196.235 0.460 10 0 ACAEHM Cn1cc(Oc2ncc[n-]c2=O)cn1 236118572 573291799 /nfs/dbraw/zinc/29/17/99/573291799.db2.gz YUPUDTXIEQEAEG-UHFFFAOYSA-N -1 3 192.178 0.296 10 0 ACAEHM COC(=S)N=C([O-])N(C)C 238325703 573294880 /nfs/dbraw/zinc/29/48/80/573294880.db2.gz FPVFIPUBTWVIEP-UHFFFAOYSA-N -1 3 162.214 0.189 10 0 ACAEHM COC(=S)[N-]C(=O)N(C)C 238325703 573294889 /nfs/dbraw/zinc/29/48/89/573294889.db2.gz FPVFIPUBTWVIEP-UHFFFAOYSA-N -1 3 162.214 0.189 10 0 ACAEHM COC(=S)N=C([O-])N1CCCC1 238325719 573294333 /nfs/dbraw/zinc/29/43/33/573294333.db2.gz YNXGDQSJDRJXMS-UHFFFAOYSA-N -1 3 188.252 0.723 10 0 ACAEHM COC(=S)[N-]C(=O)N1CCCC1 238325719 573294341 /nfs/dbraw/zinc/29/43/41/573294341.db2.gz YNXGDQSJDRJXMS-UHFFFAOYSA-N -1 3 188.252 0.723 10 0 ACAEHM Cc1cc(=O)n(CCN(C)C)[n-]1 116604641 573295810 /nfs/dbraw/zinc/29/58/10/573295810.db2.gz LBFHVYYMLJXZMR-UHFFFAOYSA-N -1 3 169.228 0.459 10 0 ACAEHM O=C([O-])c1cc(CNC2CC2)[nH]n1 257996591 573296037 /nfs/dbraw/zinc/29/60/37/573296037.db2.gz YPCVBTDQDIZQTL-UHFFFAOYSA-N -1 3 181.195 0.360 10 0 ACAEHM CNC(=O)c1c([O-])cc(O)cc1O 238336471 573298248 /nfs/dbraw/zinc/29/82/48/573298248.db2.gz NRZVNEPHEOUJIJ-UHFFFAOYSA-N -1 3 183.163 0.163 10 0 ACAEHM COc1c(F)ccc(CON)c1[O-] 257998916 573298358 /nfs/dbraw/zinc/29/83/58/573298358.db2.gz GFJQHCPSJVIKKZ-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM Cc1ccc([C@@H](O)[C@@H](N)C(=O)[O-])o1 74281949 573298652 /nfs/dbraw/zinc/29/86/52/573298652.db2.gz ZNWFUFWBOIACLD-RNFRBKRXSA-N -1 3 185.179 0.033 10 0 ACAEHM COC(=O)c1c[n-]c2snnc12 238336938 573298785 /nfs/dbraw/zinc/29/87/85/573298785.db2.gz QDQNLLRGRBZITH-UHFFFAOYSA-N -1 3 183.192 0.806 10 0 ACAEHM CCc1nc2ncc([O-])cn2n1 258285622 573299383 /nfs/dbraw/zinc/29/93/83/573299383.db2.gz NLAGBMXAFQLTIA-UHFFFAOYSA-N -1 3 164.168 0.392 10 0 ACAEHM CO[C@@H]1[N-]C(=O)[C@]2(Cl)N=NC[C@@H]12 238338898 573302516 /nfs/dbraw/zinc/30/25/16/573302516.db2.gz CMAOXOMVQDERFP-RVJQKOHUSA-N -1 3 189.602 0.106 10 0 ACAEHM COc1ccc2c(N)[n-]c(=O)nc2c1 116694761 573302785 /nfs/dbraw/zinc/30/27/85/573302785.db2.gz RCVKRJRUTYJDHE-UHFFFAOYSA-N -1 3 191.190 0.514 10 0 ACAEHM CCn1cc(CN)nc1C(=O)[O-] 258001613 573302838 /nfs/dbraw/zinc/30/28/38/573302838.db2.gz CDMQYIQVTLCZGU-UHFFFAOYSA-N -1 3 169.184 0.060 10 0 ACAEHM N[C@H](CO)c1cc([O-])c(F)cc1F 258001462 573303489 /nfs/dbraw/zinc/30/34/89/573303489.db2.gz GPNALXRIHASSEU-SSDOTTSWSA-N -1 3 189.161 0.663 10 0 ACAEHM CN1CCN(CC/C=C\C(=O)[O-])CC1 258000971 573313356 /nfs/dbraw/zinc/31/33/56/573313356.db2.gz LWGSWVBIWRATML-RQOWECAXSA-N -1 3 198.266 0.265 10 0 ACAEHM C[C@@H]1CC(=O)C=C1[O-] 116982070 573314864 /nfs/dbraw/zinc/31/48/64/573314864.db2.gz LRBRQJWOVMKKCT-SCSAIBSYSA-N -1 3 112.128 0.555 10 0 ACAEHM O=C([O-])[C@H]1Cc2ncccc2CN1 117204600 573325971 /nfs/dbraw/zinc/32/59/71/573325971.db2.gz PGTGLWBVIXYHTN-MRVPVSSYSA-N -1 3 178.191 0.181 10 0 ACAEHM COC(=O)[C@@H](C)c1cnc(C)[n-]c1=O 238342751 573328806 /nfs/dbraw/zinc/32/88/06/573328806.db2.gz QSVCVTPXOIQSFI-YFKPBYRVSA-N -1 3 196.206 0.355 10 0 ACAEHM COC(=O)c1ncc(F)cc1[O-] 238359950 573331632 /nfs/dbraw/zinc/33/16/32/573331632.db2.gz CATODSWFXKJQIG-UHFFFAOYSA-N -1 3 171.127 0.713 10 0 ACAEHM COc1cc(C(=O)CN)ccc1[O-] 222672483 573334670 /nfs/dbraw/zinc/33/46/70/573334670.db2.gz FYNRSZWMMZSECJ-UHFFFAOYSA-N -1 3 181.191 0.542 10 0 ACAEHM COC(=O)c1c(C2CC2)c(=O)[n-]n1C 259423680 573338369 /nfs/dbraw/zinc/33/83/69/573338369.db2.gz LPEAZWYGNOCLPO-UHFFFAOYSA-N -1 3 196.206 0.790 10 0 ACAEHM Nc1[nH][n-]c(=O)c1-c1ccccc1F 107098033 573347807 /nfs/dbraw/zinc/34/78/07/573347807.db2.gz AKBXRTZIFWRKCH-ZETCQYMHSA-N -1 3 193.181 0.311 10 0 ACAEHM Nc1[nH][n-]c(=O)c1-c1cccs1 107098091 573347219 /nfs/dbraw/zinc/34/72/19/573347219.db2.gz DRJONLCZEQXLRY-RXMQYKEDSA-N -1 3 181.220 0.234 10 0 ACAEHM Cc1cc(-n2[n-]c(N)cc2=O)n[nH]1 107097183 573347328 /nfs/dbraw/zinc/34/73/28/573347328.db2.gz BFILILOFHGHOOC-UHFFFAOYSA-N -1 3 179.183 0.192 10 0 ACAEHM Cc1cc(=O)n(-c2c[nH]c(N)n2)[n-]1 107097186 573347689 /nfs/dbraw/zinc/34/76/89/573347689.db2.gz BKAWPNPVQQAJTR-UHFFFAOYSA-N -1 3 179.183 0.192 10 0 ACAEHM COC(=O)c1nc[n-]c(=O)c1C 238365626 573347903 /nfs/dbraw/zinc/34/79/03/573347903.db2.gz FQZMGMDFMRHEAX-UHFFFAOYSA-N -1 3 168.152 0.277 10 0 ACAEHM Cc1[n-]c(=O)oc(=O)c1C(C)C 117652133 573357283 /nfs/dbraw/zinc/35/72/83/573357283.db2.gz JVNZSZKPVUDWNQ-UHFFFAOYSA-N -1 3 169.180 0.760 10 0 ACAEHM O=C([O-])C1=CC=CN2CCN=C12 107120302 573357427 /nfs/dbraw/zinc/35/74/27/573357427.db2.gz RNMUHXORJWRDDI-UHFFFAOYSA-N -1 3 164.164 0.239 10 0 ACAEHM CN1CC[C@](F)(CC(=O)[O-])C1 107119939 573357615 /nfs/dbraw/zinc/35/76/15/573357615.db2.gz UWYQTYKJMIKGBC-ZETCQYMHSA-N -1 3 161.176 0.505 10 0 ACAEHM C[C@H](C(=O)[O-])[C@H](C)N1CC(C)(O)C1 86310778 573361799 /nfs/dbraw/zinc/36/17/99/573361799.db2.gz SEMOMAUQOQLNTK-BQBZGAKWSA-N -1 3 187.239 0.162 10 0 ACAEHM Nc1[n-]c(=S)nc2c1CCO2 107121980 573361939 /nfs/dbraw/zinc/36/19/39/573361939.db2.gz IRUPNTWMJAHDAB-UHFFFAOYSA-N -1 3 169.209 0.282 10 0 ACAEHM CN(CCC(=O)[O-])C1CSC1 107125268 573366153 /nfs/dbraw/zinc/36/61/53/573366153.db2.gz YIWCPITWCUBFQE-UHFFFAOYSA-N -1 3 175.253 0.508 10 0 ACAEHM NC[C@@H](O)c1cc([O-])ccc1C=O 258008041 573366560 /nfs/dbraw/zinc/36/65/60/573366560.db2.gz MQHFADSYRAWKRY-SECBINFHSA-N -1 3 181.191 0.197 10 0 ACAEHM N[C@H]1CCCc2c(C(=O)[O-])ncn21 258018797 573378733 /nfs/dbraw/zinc/37/87/33/573378733.db2.gz AGPDAXBSSWFZNB-ZCFIWIBFSA-N -1 3 181.195 0.375 10 0 ACAEHM O=C([O-])[C@H]1C=C[C@@H](N2CC=CC2)C1 117899158 573378769 /nfs/dbraw/zinc/37/87/69/573378769.db2.gz WNVSGUAGRAKZGA-DTWKUNHWSA-N -1 3 179.219 0.888 10 0 ACAEHM CN[C@@H](CO)c1cncc([O-])c1 238373342 573378965 /nfs/dbraw/zinc/37/89/65/573378965.db2.gz NPYBFKWDGPEBMA-QMMMGPOBSA-N -1 3 168.196 0.040 10 0 ACAEHM CN1CC[C@H](c2nc(=O)o[n-]2)C1 258017606 573379128 /nfs/dbraw/zinc/37/91/28/573379128.db2.gz NENBDCSQNQMMSH-YFKPBYRVSA-N -1 3 169.184 0.194 10 0 ACAEHM COC(=O)c1cc([O-])cnc1F 238373477 573379152 /nfs/dbraw/zinc/37/91/52/573379152.db2.gz PCAWXSJRZLXATH-UHFFFAOYSA-N -1 3 171.127 0.713 10 0 ACAEHM COCCO[N-]C(=O)C[C@H]1C[C@@H]1C 308378217 573380116 /nfs/dbraw/zinc/38/01/16/573380116.db2.gz TXACEUXRYSJCBD-JGVFFNPUSA-N -1 3 187.239 0.727 10 0 ACAEHM CO[C@@](C)(N)c1ccc([O-])c(C=O)c1 238375732 573384224 /nfs/dbraw/zinc/38/42/24/573384224.db2.gz ZMVQWMSYILMXII-SNVBAGLBSA-N -1 3 195.218 0.983 10 0 ACAEHM COC(=O)c1c(C2CC2)nc[n-]c1=O 238377384 573389093 /nfs/dbraw/zinc/38/90/93/573389093.db2.gz GUPSEERDJUCXDY-UHFFFAOYSA-N -1 3 194.190 0.434 10 0 ACAEHM O=c1[n-]nc(-c2ccncc2F)o1 83094509 573396340 /nfs/dbraw/zinc/39/63/40/573396340.db2.gz FSVDTVFVAAYMIX-UHFFFAOYSA-N -1 3 181.126 0.976 10 0 ACAEHM CCN[C@@H](CC(=O)[O-])c1cn(C)cn1 308569955 573396350 /nfs/dbraw/zinc/39/63/50/573396350.db2.gz JPRNBVTXBBNDHZ-ZETCQYMHSA-N -1 3 197.238 0.545 10 0 ACAEHM CC(C)OC[C@H](N)c1nc(=O)o[n-]1 129849762 573396475 /nfs/dbraw/zinc/39/64/75/573396475.db2.gz KSHCBEMNWANVFH-YFKPBYRVSA-N -1 3 187.199 0.200 10 0 ACAEHM N[C@H](COC1CCC1)c1nc(=O)o[n-]1 129858044 573396690 /nfs/dbraw/zinc/39/66/90/573396690.db2.gz MGKNSIZRKWKIGX-ZCFIWIBFSA-N -1 3 199.210 0.344 10 0 ACAEHM CCC[C@@H]1COC[C@H](C(=O)[O-])N1 257810668 573396852 /nfs/dbraw/zinc/39/68/52/573396852.db2.gz AOAFPTOYYUERCH-RNFRBKRXSA-N -1 3 173.212 0.228 10 0 ACAEHM N[C@H](C(=O)[O-])c1cnn2ccccc12 107176171 573398607 /nfs/dbraw/zinc/39/86/07/573398607.db2.gz NOLTXKNREMUKFM-QMMMGPOBSA-N -1 3 191.190 0.419 10 0 ACAEHM CCC[C@@H]1COC[C@@H](C(=O)[O-])N1 257810669 573398639 /nfs/dbraw/zinc/39/86/39/573398639.db2.gz AOAFPTOYYUERCH-RQJHMYQMSA-N -1 3 173.212 0.228 10 0 ACAEHM CC(C)n1cc([C@@H](N)C(=O)[O-])cn1 107171233 573399138 /nfs/dbraw/zinc/39/91/38/573399138.db2.gz SJDMMRXSIJGLOZ-SSDOTTSWSA-N -1 3 183.211 0.548 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnn2ccccc12 107176172 573399181 /nfs/dbraw/zinc/39/91/81/573399181.db2.gz NOLTXKNREMUKFM-MRVPVSSYSA-N -1 3 191.190 0.419 10 0 ACAEHM CNCc1c(C(=O)[O-])nc(C)n1C 257810033 573399268 /nfs/dbraw/zinc/39/92/68/573399268.db2.gz AEMPDEOJUASXNI-UHFFFAOYSA-N -1 3 183.211 0.146 10 0 ACAEHM COc1nc(=O)[n-]c2c1CCOCC2 257810617 573399302 /nfs/dbraw/zinc/39/93/02/573399302.db2.gz AONWCFRCMZIQPY-UHFFFAOYSA-N -1 3 196.206 0.306 10 0 ACAEHM CCN(CC)c1nc(C=O)cc(=O)[n-]1 308576764 573406422 /nfs/dbraw/zinc/40/64/22/573406422.db2.gz DUPXTSUSJODOOD-UHFFFAOYSA-N -1 3 195.222 0.841 10 0 ACAEHM CN(C)CC(C)(C)N/C=C\C(=O)[O-] 308579267 573417150 /nfs/dbraw/zinc/41/71/50/573417150.db2.gz QMKWAPJQYJCHCD-WAYWQWQTSA-N -1 3 186.255 0.515 10 0 ACAEHM COC(=O)[C@@](C)(N)c1cncc([O-])c1 238383622 573417184 /nfs/dbraw/zinc/41/71/84/573417184.db2.gz RFSQMKZKBPZUDN-VIFPVBQESA-N -1 3 196.206 0.134 10 0 ACAEHM CN1CCc2c([n-]oc2=O)C1 107219682 573417005 /nfs/dbraw/zinc/41/70/05/573417005.db2.gz IJQJRMOFKCMEMC-UHFFFAOYSA-N -1 3 154.169 0.368 10 0 ACAEHM C[C@@H]1c2[n-]oc(=O)c2CN1C 107219606 573417029 /nfs/dbraw/zinc/41/70/29/573417029.db2.gz YTKXRYQZDAWDJB-SCSAIBSYSA-N -1 3 154.169 0.474 10 0 ACAEHM C[C@@H]1NCCc2c1[n-]oc2=O 107219589 573419168 /nfs/dbraw/zinc/41/91/68/573419168.db2.gz HEXZRBOFJFFQCJ-BYPYZUCNSA-N -1 3 154.169 0.587 10 0 ACAEHM C[C@@H]1c2c([n-][nH]c2=O)CN1C 107219220 573419350 /nfs/dbraw/zinc/41/93/50/573419350.db2.gz LTKRYIFTGYBRPS-SCSAIBSYSA-N -1 3 153.185 0.622 10 0 ACAEHM CNCc1cnc(C(=O)[O-])s1 258334529 573419695 /nfs/dbraw/zinc/41/96/95/573419695.db2.gz XJBZNFVTWBETEL-UHFFFAOYSA-N -1 3 172.209 0.561 10 0 ACAEHM CN(C)[C@@H](c1cc[nH]c1)[C@H](N)C(=O)[O-] 259444926 573419754 /nfs/dbraw/zinc/41/97/54/573419754.db2.gz IYTDYEAQBVZHTC-YUMQZZPRSA-N -1 3 197.238 0.029 10 0 ACAEHM CCC(=O)Cc1cc(=O)[nH][n-]1 107219498 573420003 /nfs/dbraw/zinc/42/00/03/573420003.db2.gz JETPHHQDHGGLFN-UHFFFAOYSA-N -1 3 154.169 0.225 10 0 ACAEHM C[C@@H]1c2nc[n-]c(=O)c2CN1C 107221555 573423755 /nfs/dbraw/zinc/42/37/55/573423755.db2.gz SLRWJNGSFVSKFI-RXMQYKEDSA-N -1 3 165.196 0.689 10 0 ACAEHM CSc1nc2nn(C)cc2c(=O)[n-]1 238390979 573423768 /nfs/dbraw/zinc/42/37/68/573423768.db2.gz PJZSMJCJCCYTRR-UHFFFAOYSA-N -1 3 196.235 0.379 10 0 ACAEHM O=Cc1cc(=O)[n-]c(C2CC2)n1 107221334 573424017 /nfs/dbraw/zinc/42/40/17/573424017.db2.gz ZWZHHCODAVWJKH-UHFFFAOYSA-N -1 3 164.164 0.872 10 0 ACAEHM COC(=O)c1nnc2c(O)cc[n-]c1-2 259445292 573424162 /nfs/dbraw/zinc/42/41/62/573424162.db2.gz NNIHMTCLLNBXHH-UHFFFAOYSA-N -1 3 193.162 0.450 10 0 ACAEHM O=C([O-])Cc1coc([C@H]2CCCN2)n1 258026682 573424492 /nfs/dbraw/zinc/42/44/92/573424492.db2.gz JUIMGFZAVMLQRK-SSDOTTSWSA-N -1 3 196.206 0.726 10 0 ACAEHM O=C1CC[C@@H](c2ncccc2[O-])N1 118749628 573424768 /nfs/dbraw/zinc/42/47/68/573424768.db2.gz UYIUPUKSOXBZBO-LURJTMIESA-N -1 3 178.191 0.738 10 0 ACAEHM O=C([O-])Cc1coc([C@@H]2CCCN2)n1 258026685 573424815 /nfs/dbraw/zinc/42/48/15/573424815.db2.gz JUIMGFZAVMLQRK-ZETCQYMHSA-N -1 3 196.206 0.726 10 0 ACAEHM O=C1CC[C@H](c2ncccc2[O-])N1 118749630 573425042 /nfs/dbraw/zinc/42/50/42/573425042.db2.gz UYIUPUKSOXBZBO-ZCFIWIBFSA-N -1 3 178.191 0.738 10 0 ACAEHM C[C@@H](O)c1n[n-]c(Cl)n1 238393482 573427311 /nfs/dbraw/zinc/42/73/11/573427311.db2.gz YNRMFGXMLXCVBP-UWTATZPHSA-N -1 3 147.565 0.511 10 0 ACAEHM C[C@@H](O)c1nnc(Cl)[n-]1 238393482 573427321 /nfs/dbraw/zinc/42/73/21/573427321.db2.gz YNRMFGXMLXCVBP-UWTATZPHSA-N -1 3 147.565 0.511 10 0 ACAEHM C[C@@H](O)c1nc(Cl)n[n-]1 238393482 573427324 /nfs/dbraw/zinc/42/73/24/573427324.db2.gz YNRMFGXMLXCVBP-UWTATZPHSA-N -1 3 147.565 0.511 10 0 ACAEHM C[C@H]1OCC[C@]1(C)N1CC(=O)[N-]C1=O 235599173 573427494 /nfs/dbraw/zinc/42/74/94/573427494.db2.gz RPMPFQWDKQYELT-MUWHJKNJSA-N -1 3 198.222 0.106 10 0 ACAEHM Cc1cc(=O)nc2n1[C@H](C)C(=O)[N-]2 238392856 573427546 /nfs/dbraw/zinc/42/75/46/573427546.db2.gz SANCVPLCUIGXPX-RXMQYKEDSA-N -1 3 179.179 0.065 10 0 ACAEHM CC[C@@H]1c2[n-]oc(=O)c2CN1C 107223374 573431390 /nfs/dbraw/zinc/43/13/90/573431390.db2.gz RAJHYSUMWFJGNL-ZCFIWIBFSA-N -1 3 168.196 0.864 10 0 ACAEHM CC(=O)CNC(=O)c1ccc([O-])cc1 83151946 573430866 /nfs/dbraw/zinc/43/08/66/573430866.db2.gz JSUXNBIBZQFJFZ-UHFFFAOYSA-N -1 3 193.202 0.711 10 0 ACAEHM COCCO[N-]C(=O)CCSC 133742383 573431110 /nfs/dbraw/zinc/43/11/10/573431110.db2.gz JRUUHMSKMBIQKM-UHFFFAOYSA-N -1 3 193.268 0.434 10 0 ACAEHM CC[C@H]1NCc2c1[n-]n(C)c2=O 107222890 573431213 /nfs/dbraw/zinc/43/12/13/573431213.db2.gz NUUVARWJIOCAHX-ZCFIWIBFSA-N -1 3 167.212 0.268 10 0 ACAEHM CC(=O)CNC(=O)c1ccccc1[O-] 83151947 573434263 /nfs/dbraw/zinc/43/42/63/573434263.db2.gz RTAOTDYOTAIPPB-UHFFFAOYSA-N -1 3 193.202 0.711 10 0 ACAEHM CN1Cc2c([n-]oc2=O)C1(C)C 107223382 573434419 /nfs/dbraw/zinc/43/44/19/573434419.db2.gz MTKLEZDFVPRQLK-UHFFFAOYSA-N -1 3 168.196 0.648 10 0 ACAEHM Cn1[n-]c2c(c1=O)CNC2(C)C 107222902 573434432 /nfs/dbraw/zinc/43/44/32/573434432.db2.gz BTMKVKHGSHPMFX-UHFFFAOYSA-N -1 3 167.212 0.052 10 0 ACAEHM CCC[C@H]1CO[C@@H](C(=O)[O-])CN1 257816188 573446493 /nfs/dbraw/zinc/44/64/93/573446493.db2.gz DBCODDCXIRSKNK-NKWVEPMBSA-N -1 3 173.212 0.228 10 0 ACAEHM CC(C)Nc1ncc(C(=O)[O-])n1C 258354763 573457487 /nfs/dbraw/zinc/45/74/87/573457487.db2.gz YUXSVJPMZLIKJP-UHFFFAOYSA-N -1 3 183.211 0.939 10 0 ACAEHM COC(=O)c1cccc(C(N)=O)c1[O-] 238401897 573457903 /nfs/dbraw/zinc/45/79/03/573457903.db2.gz AFZSGOLOPSALRO-UHFFFAOYSA-N -1 3 195.174 0.278 10 0 ACAEHM CC(C)c1nc2ncc([O-])cn2n1 258394932 573468574 /nfs/dbraw/zinc/46/85/74/573468574.db2.gz UMXICLHJAURODG-UHFFFAOYSA-N -1 3 178.195 0.953 10 0 ACAEHM CC(=O)[C@@H](C)c1cc(=O)[n-]cn1 107283629 573472953 /nfs/dbraw/zinc/47/29/53/573472953.db2.gz AYIUFZHSXXNAQY-RXMQYKEDSA-N -1 3 166.180 0.875 10 0 ACAEHM C[C@H]1CN[C@H](C)CN1C(=O)[O-] 90411372 573473070 /nfs/dbraw/zinc/47/30/70/573473070.db2.gz MVWFPRWHZFBWSY-RITPCOANSA-N -1 3 158.201 0.347 10 0 ACAEHM CCC(=O)Cc1cc(=O)[n-]cn1 107283650 573473567 /nfs/dbraw/zinc/47/35/67/573473567.db2.gz WWABBPGETJZJSO-UHFFFAOYSA-N -1 3 166.180 0.704 10 0 ACAEHM CC(=O)CCc1cc(=O)[n-]cn1 107283640 573473717 /nfs/dbraw/zinc/47/37/17/573473717.db2.gz WXNRYRBNZDXONJ-UHFFFAOYSA-N -1 3 166.180 0.704 10 0 ACAEHM CC(=O)[C@H](C)c1cc(=O)[n-]cn1 107283631 573473808 /nfs/dbraw/zinc/47/38/08/573473808.db2.gz AYIUFZHSXXNAQY-YFKPBYRVSA-N -1 3 166.180 0.875 10 0 ACAEHM CC(=O)Cc1cc(=O)[n-]cn1 107283627 573473890 /nfs/dbraw/zinc/47/38/90/573473890.db2.gz DJJUWSAMWQMQGN-UHFFFAOYSA-N -1 3 152.153 0.314 10 0 ACAEHM CC(=O)c1cc(=O)[n-]cn1 107283623 573474070 /nfs/dbraw/zinc/47/40/70/573474070.db2.gz URJCYCMXRDDHLJ-UHFFFAOYSA-N -1 3 138.126 0.385 10 0 ACAEHM C[C@H]1CN(C(=O)[O-])[C@H](C)CN1 90411376 573474475 /nfs/dbraw/zinc/47/44/75/573474475.db2.gz MVWFPRWHZFBWSY-NTSWFWBYSA-N -1 3 158.201 0.347 10 0 ACAEHM CCOCC(=O)c1nc[n-]n1 86521898 573474597 /nfs/dbraw/zinc/47/45/97/573474597.db2.gz YDXWVXCUFVRDBL-UHFFFAOYSA-N -1 3 155.157 0.024 10 0 ACAEHM CN1CCC[C@@H]1[C@H](F)CC(=O)[O-] 107282089 573474927 /nfs/dbraw/zinc/47/49/27/573474927.db2.gz IOONJMICVDJHII-RNFRBKRXSA-N -1 3 175.203 0.893 10 0 ACAEHM C[C@@H]1CCC[C@@H]1OC([O-])=NC(N)=O 238412238 573475020 /nfs/dbraw/zinc/47/50/20/573475020.db2.gz BPCJIKDOMBNFDI-RITPCOANSA-N -1 3 186.211 0.980 10 0 ACAEHM C[C@@H]1CCC[C@@H]1OC(=O)N=C(N)[O-] 238412238 573475025 /nfs/dbraw/zinc/47/50/25/573475025.db2.gz BPCJIKDOMBNFDI-RITPCOANSA-N -1 3 186.211 0.980 10 0 ACAEHM C[C@@H]1CCC[C@@H]1OC(=O)[N-]C(N)=O 238412238 573475030 /nfs/dbraw/zinc/47/50/30/573475030.db2.gz BPCJIKDOMBNFDI-RITPCOANSA-N -1 3 186.211 0.980 10 0 ACAEHM O=S1(=O)C([O-])=CNc2ccccc21 258398736 573475057 /nfs/dbraw/zinc/47/50/57/573475057.db2.gz BVPJQXDHYSAMIM-UHFFFAOYSA-N -1 3 197.215 0.412 10 0 ACAEHM C[C@H]1CN(C(=O)[O-])[C@@H](C)CN1 90411377 573475110 /nfs/dbraw/zinc/47/51/10/573475110.db2.gz MVWFPRWHZFBWSY-WDSKDSINSA-N -1 3 158.201 0.347 10 0 ACAEHM COc1cc([C@H](N)C(=O)[O-])ccn1 75086002 573475237 /nfs/dbraw/zinc/47/52/37/573475237.db2.gz VRTVCNVVXONLMC-ZETCQYMHSA-N -1 3 182.179 0.175 10 0 ACAEHM COc1cc([C@@H](N)C(=O)[O-])ccn1 75086004 573475699 /nfs/dbraw/zinc/47/56/99/573475699.db2.gz VRTVCNVVXONLMC-SSDOTTSWSA-N -1 3 182.179 0.175 10 0 ACAEHM CC(=O)c1cc(C)nc(=O)[n-]1 107289769 573479678 /nfs/dbraw/zinc/47/96/78/573479678.db2.gz FZIDAKKDMMFQKO-UHFFFAOYSA-N -1 3 152.153 0.693 10 0 ACAEHM C[C@@H](F)[C@](N)(C(=O)[O-])C1CCC1 257819095 573485285 /nfs/dbraw/zinc/48/52/85/573485285.db2.gz FGKXVVIGQQZAGD-SVGQVSJJSA-N -1 3 175.203 0.927 10 0 ACAEHM O=c1nc(-c2cncnc2)c(F)c[n-]1 236279402 573485387 /nfs/dbraw/zinc/48/53/87/573485387.db2.gz QGHHDMZKDNLTQS-UHFFFAOYSA-N -1 3 192.153 0.366 10 0 ACAEHM C[C@@H](F)[C@@](N)(C(=O)[O-])C1CCC1 257819099 573485470 /nfs/dbraw/zinc/48/54/70/573485470.db2.gz FGKXVVIGQQZAGD-XRGYYRRGSA-N -1 3 175.203 0.927 10 0 ACAEHM CN[C@@H](C(=O)[O-])c1cnn(C)c1C 86552344 573485651 /nfs/dbraw/zinc/48/56/51/573485651.db2.gz HANQPXIJCWPAFI-SSDOTTSWSA-N -1 3 183.211 0.074 10 0 ACAEHM NCc1nnc([N-]Cc2ccco2)o1 236279840 573485997 /nfs/dbraw/zinc/48/59/97/573485997.db2.gz IVKBOGRUUMFBQV-UHFFFAOYSA-N -1 3 194.194 0.733 10 0 ACAEHM COC(=O)c1cc(-c2c[nH]cn2)n[n-]1 259471183 573486225 /nfs/dbraw/zinc/48/62/25/573486225.db2.gz BOVJAKRTJDPMOC-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM COC(=O)c1cc(-c2c[nH]cn2)[n-]n1 259471183 573486230 /nfs/dbraw/zinc/48/62/30/573486230.db2.gz BOVJAKRTJDPMOC-UHFFFAOYSA-N -1 3 192.178 0.586 10 0 ACAEHM O=C([O-])C1CN([C@H]2CCCOC2)C1 83416570 573490926 /nfs/dbraw/zinc/49/09/26/573490926.db2.gz LDMVXFNNAQVOJX-QMMMGPOBSA-N -1 3 185.223 0.182 10 0 ACAEHM O=c1[n-]c(CCO)nc2c1CCCC2 257820109 573491271 /nfs/dbraw/zinc/49/12/71/573491271.db2.gz FQINUEIVTRQJMT-UHFFFAOYSA-N -1 3 194.234 0.596 10 0 ACAEHM CCCN(CCC)CC(=O)[N-]OC 308397498 573493962 /nfs/dbraw/zinc/49/39/62/573493962.db2.gz FEJNYPQCXMBDIV-UHFFFAOYSA-N -1 3 188.271 0.786 10 0 ACAEHM CNc1cc(OC)nc(=O)[n-]1 107305777 573494059 /nfs/dbraw/zinc/49/40/59/573494059.db2.gz DHXDSJIOGZZRSC-UHFFFAOYSA-N -1 3 155.157 0.233 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1cncc(C=O)c1 238417921 573499694 /nfs/dbraw/zinc/49/96/94/573499694.db2.gz KTTXBZGUVWULJH-VIFPVBQESA-N -1 3 194.190 0.153 10 0 ACAEHM C[C@@H](N)c1cc(C(=O)[O-])nn1C 238418398 573499863 /nfs/dbraw/zinc/49/98/63/573499863.db2.gz RLFNSOGMWPVXNW-SCSAIBSYSA-N -1 3 169.184 0.138 10 0 ACAEHM COC([O-])=NC(=O)NC(C)C 238418063 573500173 /nfs/dbraw/zinc/50/01/73/573500173.db2.gz DAVNIJMOJYTXEL-UHFFFAOYSA-N -1 3 160.173 0.460 10 0 ACAEHM COC(=O)N=C([O-])NC(C)C 238418063 573500182 /nfs/dbraw/zinc/50/01/82/573500182.db2.gz DAVNIJMOJYTXEL-UHFFFAOYSA-N -1 3 160.173 0.460 10 0 ACAEHM COC(=O)[N-]C(=O)NC(C)C 238418063 573500188 /nfs/dbraw/zinc/50/01/88/573500188.db2.gz DAVNIJMOJYTXEL-UHFFFAOYSA-N -1 3 160.173 0.460 10 0 ACAEHM CC1(C[N-]S(=O)(=O)C(F)F)CC1 308398460 573500422 /nfs/dbraw/zinc/50/04/22/573500422.db2.gz GREJEMNVSLQFPR-UHFFFAOYSA-N -1 3 199.222 0.929 10 0 ACAEHM COC(=O)N=C([O-])Nc1cccnc1 238418340 573500485 /nfs/dbraw/zinc/50/04/85/573500485.db2.gz WGKJFAARTNYQNQ-UHFFFAOYSA-N -1 3 195.178 0.970 10 0 ACAEHM COC([O-])=NC(=O)Nc1cccnc1 238418340 573500491 /nfs/dbraw/zinc/50/04/91/573500491.db2.gz WGKJFAARTNYQNQ-UHFFFAOYSA-N -1 3 195.178 0.970 10 0 ACAEHM Nc1nc(=S)[n-]c2c1COC2 107321579 573500963 /nfs/dbraw/zinc/50/09/63/573500963.db2.gz BBCWLVPAWALTAL-UHFFFAOYSA-N -1 3 169.209 0.378 10 0 ACAEHM CCCc1c[nH]c([C@H](N)CC(=O)[O-])n1 259108584 573501021 /nfs/dbraw/zinc/50/10/21/573501021.db2.gz OSTLQWQGYKCHCD-SSDOTTSWSA-N -1 3 197.238 0.837 10 0 ACAEHM CCOc1nnc(C=O)[n-]1 107324240 573508986 /nfs/dbraw/zinc/50/89/86/573508986.db2.gz YJDFSPZIZHBUIV-UHFFFAOYSA-N -1 3 141.130 0.016 10 0 ACAEHM CSc1nnc(C=O)[n-]1 107324507 573509026 /nfs/dbraw/zinc/50/90/26/573509026.db2.gz ZDZWDISLZOXGBB-UHFFFAOYSA-N -1 3 143.171 0.339 10 0 ACAEHM CSc1nc(C=O)n[n-]1 107324507 573509030 /nfs/dbraw/zinc/50/90/30/573509030.db2.gz ZDZWDISLZOXGBB-UHFFFAOYSA-N -1 3 143.171 0.339 10 0 ACAEHM CSc1n[n-]c(C=O)n1 107324507 573509035 /nfs/dbraw/zinc/50/90/35/573509035.db2.gz ZDZWDISLZOXGBB-UHFFFAOYSA-N -1 3 143.171 0.339 10 0 ACAEHM CCC[C@H](C(=O)[N-]OCC)N(C)C 308399563 573509187 /nfs/dbraw/zinc/50/91/87/573509187.db2.gz GJXCGDDSYKYFPF-MRVPVSSYSA-N -1 3 188.271 0.784 10 0 ACAEHM C[C@H]([NH3+])C[C@@H](C)P(=O)([O-])[O-] 238424271 573519190 /nfs/dbraw/zinc/51/91/90/573519190.db2.gz KWKUXBVEHXXXCR-CRCLSJGQSA-N -1 3 167.145 0.290 10 0 ACAEHM O=C([O-])[C@@H]1CN[C@H](C2CCCC2)CO1 257822817 573519365 /nfs/dbraw/zinc/51/93/65/573519365.db2.gz DURZFLKRPBVQTQ-IUCAKERBSA-N -1 3 199.250 0.618 10 0 ACAEHM O=C([O-])[C@@H]1CN[C@@H](C2CCCC2)CO1 257822815 573519437 /nfs/dbraw/zinc/51/94/37/573519437.db2.gz DURZFLKRPBVQTQ-BDAKNGLRSA-N -1 3 199.250 0.618 10 0 ACAEHM COc1nc(CCO)[n-]c(=O)c1C 257828603 573532136 /nfs/dbraw/zinc/53/21/36/573532136.db2.gz ILMUDZOEUHNGAS-UHFFFAOYSA-N -1 3 184.195 0.034 10 0 ACAEHM COC(=O)c1[n-]ncc1C(C)=O 107330751 573532325 /nfs/dbraw/zinc/53/23/25/573532325.db2.gz KGKRQJXQSFVBLY-UHFFFAOYSA-N -1 3 168.152 0.399 10 0 ACAEHM COC(=O)c1n[n-]cc1C(C)=O 107330751 573532330 /nfs/dbraw/zinc/53/23/30/573532330.db2.gz KGKRQJXQSFVBLY-UHFFFAOYSA-N -1 3 168.152 0.399 10 0 ACAEHM O=c1nncc([C@H]2CCCCO2)[n-]1 257828133 573532588 /nfs/dbraw/zinc/53/25/88/573532588.db2.gz IEDZULLQGDODKO-SSDOTTSWSA-N -1 3 181.195 0.819 10 0 ACAEHM [NH3+]Cc1cc2[n-]c(C(=O)[O-])cc2o1 257829073 573536814 /nfs/dbraw/zinc/53/68/14/573536814.db2.gz ISOBIUZXBWVKRM-UHFFFAOYSA-N -1 3 180.163 0.918 10 0 ACAEHM [O-]c1ccc2nc(CCCO)nn2c1 258055220 573536833 /nfs/dbraw/zinc/53/68/33/573536833.db2.gz UVENJZXMEIOITJ-UHFFFAOYSA-N -1 3 193.206 0.360 10 0 ACAEHM N[C@@H](CCC(=O)[O-])c1ncc[nH]1 80810869 573537853 /nfs/dbraw/zinc/53/78/53/573537853.db2.gz AFNRXQAPGGZVQU-YFKPBYRVSA-N -1 3 169.184 0.274 10 0 ACAEHM COc1[nH]c(=O)cc([O-])c1OC 238436245 573546538 /nfs/dbraw/zinc/54/65/38/573546538.db2.gz FGGJLONRILQFPC-UHFFFAOYSA-N -1 3 171.152 0.098 10 0 ACAEHM [O-]c1ccc(-c2nc(CO)no2)cc1 258061190 573554711 /nfs/dbraw/zinc/55/47/11/573554711.db2.gz PTQFCTIEBVQHMM-UHFFFAOYSA-N -1 3 192.174 0.935 10 0 ACAEHM C[C@H](O)c1cccc([C@H](N)C(=O)[O-])c1 259505294 573554956 /nfs/dbraw/zinc/55/49/56/573554956.db2.gz RIROYLUUZWXBSA-RCOVLWMOSA-N -1 3 195.218 0.824 10 0 ACAEHM CN(C)c1cc([O-])ccc1C(N)=O 95711803 573555321 /nfs/dbraw/zinc/55/53/21/573555321.db2.gz MNVWYHRTSPFACA-UHFFFAOYSA-N -1 3 180.207 0.557 10 0 ACAEHM N[C@H](C(=O)[O-])c1cnn2ccsc12 82385262 573555344 /nfs/dbraw/zinc/55/53/44/573555344.db2.gz SNGIEQFLTICSGM-YFKPBYRVSA-N -1 3 197.219 0.480 10 0 ACAEHM CN(C)CC1(N/C=C/C(=O)[O-])CCC1 393536004 573560039 /nfs/dbraw/zinc/56/00/39/573560039.db2.gz ZKJLFQOEJDRQEC-QPJJXVBHSA-N -1 3 198.266 0.659 10 0 ACAEHM COc1c(CON)ccc([O-])c1F 258061942 573560202 /nfs/dbraw/zinc/56/02/02/573560202.db2.gz LOOYFPBFOVKUFH-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM Cc1nc(C(=O)[O-])c2n1CCC[C@H]2N 258062026 573560476 /nfs/dbraw/zinc/56/04/76/573560476.db2.gz CAQIGTOUOBTJPM-ZCFIWIBFSA-N -1 3 195.222 0.683 10 0 ACAEHM O=C([O-])CCN1CC2(CCOCC2)C1 86683088 573565654 /nfs/dbraw/zinc/56/56/54/573565654.db2.gz FJVLURMMMHZAOY-UHFFFAOYSA-N -1 3 199.250 0.574 10 0 ACAEHM COc1ncc(CN)cc1C(=O)[O-] 257831903 573568544 /nfs/dbraw/zinc/56/85/44/573568544.db2.gz JURLYZBRHPKTCH-UHFFFAOYSA-N -1 3 182.179 0.247 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2c[nH]cc21 107402774 573573898 /nfs/dbraw/zinc/57/38/98/573573898.db2.gz DCAXGZPPMSBPMN-MRVPVSSYSA-N -1 3 166.180 0.200 10 0 ACAEHM Cc1c[nH]cc1[C@@H](N)C(=O)[O-] 238444347 573573339 /nfs/dbraw/zinc/57/33/39/573573339.db2.gz CGGJWUOLWUGGLW-ZCFIWIBFSA-N -1 3 154.169 0.408 10 0 ACAEHM CC1CN([C@H]2C=C[C@H](C(=O)[O-])C2)C1 86687125 573573399 /nfs/dbraw/zinc/57/33/99/573573399.db2.gz RFKJREOHCHQWAV-IUCAKERBSA-N -1 3 181.235 0.967 10 0 ACAEHM CC1CN([C@@H]2C=C[C@H](C(=O)[O-])C2)C1 86687126 573573434 /nfs/dbraw/zinc/57/34/34/573573434.db2.gz RFKJREOHCHQWAV-DTWKUNHWSA-N -1 3 181.235 0.967 10 0 ACAEHM N[C@]1(C(=O)[O-])CCc2cocc21 107403217 573573486 /nfs/dbraw/zinc/57/34/86/573573486.db2.gz BOWYAPHSORUNRQ-MRVPVSSYSA-N -1 3 167.164 0.464 10 0 ACAEHM CC1CN([C@H]2COC[C@@H]2C(=O)[O-])C1 86686791 573573488 /nfs/dbraw/zinc/57/34/88/573573488.db2.gz CERDSOLMUGZDLU-YUMQZZPRSA-N -1 3 185.223 0.038 10 0 ACAEHM CC1CN([C@@H]2COC[C@@H]2C(=O)[O-])C1 86686789 573573631 /nfs/dbraw/zinc/57/36/31/573573631.db2.gz CERDSOLMUGZDLU-JGVFFNPUSA-N -1 3 185.223 0.038 10 0 ACAEHM CC1(C)CN([C@@H]2COC[C@@H]2C(=O)[O-])C1 86686761 573573689 /nfs/dbraw/zinc/57/36/89/573573689.db2.gz OPSGGVDUMKKVBW-JGVFFNPUSA-N -1 3 199.250 0.428 10 0 ACAEHM CN1CC/C(=C(\F)C(=O)[O-])C1 86717173 573584008 /nfs/dbraw/zinc/58/40/08/573584008.db2.gz JMQFNOZOVVRKKE-AATRIKPKSA-N -1 3 159.160 0.630 10 0 ACAEHM CO[N-]C(=O)CN(C(C)C)C1CC1 308402226 573584096 /nfs/dbraw/zinc/58/40/96/573584096.db2.gz HTOFCRNWFIOGIA-UHFFFAOYSA-N -1 3 186.255 0.537 10 0 ACAEHM CCc1nc([C@H](N)CC(=O)[O-])[nH]c1C 258803505 573584140 /nfs/dbraw/zinc/58/41/40/573584140.db2.gz XCGALZHCUSXMDN-ZCFIWIBFSA-N -1 3 197.238 0.755 10 0 ACAEHM CCc1[nH]c([C@H](N)CC(=O)[O-])nc1C 258803505 573584145 /nfs/dbraw/zinc/58/41/45/573584145.db2.gz XCGALZHCUSXMDN-ZCFIWIBFSA-N -1 3 197.238 0.755 10 0 ACAEHM NC(=S)[N-]C(=O)OC1CCCC1 144465812 573587793 /nfs/dbraw/zinc/58/77/93/573587793.db2.gz KZOUIBVJMRZBPH-UHFFFAOYSA-N -1 3 188.252 0.899 10 0 ACAEHM COC(=O)CCc1c(C)[n-]oc1=O 206003235 573590570 /nfs/dbraw/zinc/59/05/70/573590570.db2.gz HFCKRMCAMCALNK-UHFFFAOYSA-N -1 3 185.179 0.382 10 0 in-vitro ACAEHM O=C([O-])[C@H]1CC[C@@](O)(CN2CCC2)C1 257832815 573592283 /nfs/dbraw/zinc/59/22/83/573592283.db2.gz HXDOBEUXFLCLNO-WPRPVWTQSA-N -1 3 199.250 0.308 10 0 ACAEHM CN[C@@H](/C=C/C(=O)[O-])c1cccnc1 259518516 573592520 /nfs/dbraw/zinc/59/25/20/573592520.db2.gz TZKFJMOZZOLSLM-MOVJSRMASA-N -1 3 192.218 0.983 10 0 ACAEHM Cc1[n-]c(=NN)oc1C 75522438 573592568 /nfs/dbraw/zinc/59/25/68/573592568.db2.gz FORSHYXLKJSKAL-UHFFFAOYSA-N -1 3 127.147 0.577 10 0 ACAEHM Cc1cnn(CCN(C)C)c1C(=O)[O-] 308632344 573594034 /nfs/dbraw/zinc/59/40/34/573594034.db2.gz ZLSJOUMGWMNJBY-UHFFFAOYSA-N -1 3 197.238 0.451 10 0 ACAEHM Cc1ncc2c(N)c(C(=O)[O-])oc2n1 75522625 573594052 /nfs/dbraw/zinc/59/40/52/573594052.db2.gz OYPSHYPXPCMXQY-UHFFFAOYSA-N -1 3 193.162 0.812 10 0 ACAEHM CC(C)(N)c1coc(C(=O)[O-])n1 259520936 573594109 /nfs/dbraw/zinc/59/41/09/573594109.db2.gz AGGOPQCRMLLQAN-UHFFFAOYSA-N -1 3 170.168 0.567 10 0 ACAEHM Cc1nc(C(=O)[O-])[nH]c1[C@H](C)N 259520872 573594119 /nfs/dbraw/zinc/59/41/19/573594119.db2.gz AFLDOOSANYUJNK-VKHMYHEASA-N -1 3 169.184 0.436 10 0 ACAEHM N[C@H](C(=O)[O-])[C@@H](N)c1cccs1 259139324 573598445 /nfs/dbraw/zinc/59/84/45/573598445.db2.gz BBRHDDKOKNIVLH-WDSKDSINSA-N -1 3 186.236 0.160 10 0 ACAEHM NCc1cc(=O)[n-]c([C@H]2CCCO2)n1 83715446 573602532 /nfs/dbraw/zinc/60/25/32/573602532.db2.gz XURLDLKVPHQRLP-SSDOTTSWSA-N -1 3 195.222 0.080 10 0 ACAEHM Cc1cc(=O)[n-]c(=S)n1C 238446261 573602536 /nfs/dbraw/zinc/60/25/36/573602536.db2.gz XGBMOAFUQSJSBB-UHFFFAOYSA-N -1 3 156.210 0.751 10 0 ACAEHM C[C@H](C(=O)[O-])[C@@H]1NCCS1 75544986 573606911 /nfs/dbraw/zinc/60/69/11/573606911.db2.gz CMVKHCRKBVUWBB-CRCLSJGQSA-N -1 3 161.226 0.370 10 0 ACAEHM O=c1ccc2c([O-])cncc2[nH]1 75545213 573606998 /nfs/dbraw/zinc/60/69/98/573606998.db2.gz NZLGPOBIIXDYHD-UHFFFAOYSA-N -1 3 162.148 0.629 10 0 ACAEHM Nc1cc(=O)[n-]c([C@@H]2CCCOC2)n1 83720325 573607365 /nfs/dbraw/zinc/60/73/65/573607365.db2.gz QVMGNKDFRYYCEI-ZCFIWIBFSA-N -1 3 195.222 0.246 10 0 ACAEHM O=C([O-])C(F)(F)[C@@]1(F)CCCNC1 257837398 573607383 /nfs/dbraw/zinc/60/73/83/573607383.db2.gz LCMCCCZLPILKSX-ZCFIWIBFSA-N -1 3 197.156 0.798 10 0 ACAEHM CC(C)n1nc(CN)[n-]c1=O 259126194 573609795 /nfs/dbraw/zinc/60/97/95/573609795.db2.gz FXKLBRGAPUVVAA-UHFFFAOYSA-N -1 3 156.189 0.023 10 0 ACAEHM O=C([O-])C(F)(F)[C@]1(F)CCCNC1 257837397 573609850 /nfs/dbraw/zinc/60/98/50/573609850.db2.gz LCMCCCZLPILKSX-LURJTMIESA-N -1 3 197.156 0.798 10 0 ACAEHM O=c1[n-]ccnc1OC[C@H]1CCOC1 236416959 573610284 /nfs/dbraw/zinc/61/02/84/573610284.db2.gz FSOLAWGQQJDINP-ZETCQYMHSA-N -1 3 196.206 0.185 10 0 ACAEHM O=c1[n-]ccnc1OC1CCOCC1 236416809 573610404 /nfs/dbraw/zinc/61/04/04/573610404.db2.gz UMXZPMYELARMTM-UHFFFAOYSA-N -1 3 196.206 0.328 10 0 ACAEHM Nc1cc(=O)[n-]c([C@H]2CCCOC2)n1 83720327 573611104 /nfs/dbraw/zinc/61/11/04/573611104.db2.gz QVMGNKDFRYYCEI-LURJTMIESA-N -1 3 195.222 0.246 10 0 ACAEHM NCc1[n-]c(=O)nc2ccc(F)cc12 257838006 573611488 /nfs/dbraw/zinc/61/14/88/573611488.db2.gz LGWCFXNVFLHDJA-UHFFFAOYSA-N -1 3 193.181 0.933 10 0 ACAEHM O=c1[n-]ccnc1OC[C@@H]1CCCO1 236416927 573611673 /nfs/dbraw/zinc/61/16/73/573611673.db2.gz DUABQWKWDSIUIG-ZETCQYMHSA-N -1 3 196.206 0.328 10 0 ACAEHM CNCc1ccc(C(=O)[O-])c(O)c1 142737488 573611699 /nfs/dbraw/zinc/61/16/99/573611699.db2.gz YEGVXCCICRLUEO-UHFFFAOYSA-N -1 3 181.191 0.810 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1cccnc1CO 308408362 573622769 /nfs/dbraw/zinc/62/27/69/573622769.db2.gz WQYJOZWLGZXGIQ-ZETCQYMHSA-N -1 3 196.206 0.048 10 0 ACAEHM O=C([O-])[C@H]1CC[C@@H](c2cn[nH]c2)NC1 107463598 573628909 /nfs/dbraw/zinc/62/89/09/573628909.db2.gz UXWGMIDOHMXQJI-XPUUQOCRSA-N -1 3 195.222 0.535 10 0 ACAEHM CN1CCC(CO)(CC(=O)[O-])CC1 257834920 573632531 /nfs/dbraw/zinc/63/25/31/573632531.db2.gz KTQMRJKLIFPWFX-UHFFFAOYSA-N -1 3 187.239 0.165 10 0 ACAEHM N[C@H](COc1ccc(O)cc1)C(=O)[O-] 257835001 573632770 /nfs/dbraw/zinc/63/27/70/573632770.db2.gz KLWLBJMNELVKCQ-MRVPVSSYSA-N -1 3 197.190 0.183 10 0 ACAEHM Cc1nc(C)c2c(c1[O-])C(=O)NC2=O 75580492 573632859 /nfs/dbraw/zinc/63/28/59/573632859.db2.gz NEPXEMGYSRQURV-UHFFFAOYSA-N -1 3 192.174 0.288 10 0 ACAEHM NC(=O)/C=C\c1cncc([O-])c1 209796670 573639167 /nfs/dbraw/zinc/63/91/67/573639167.db2.gz OHHUDKPXYUVJKK-UPHRSURJSA-N -1 3 164.164 0.286 10 0 ACAEHM C[C@H](N)c1nc2c(c(=O)[n-]1)CCOC2 257842165 573656248 /nfs/dbraw/zinc/65/62/48/573656248.db2.gz MOQRCFJGBLMOPB-YFKPBYRVSA-N -1 3 195.222 0.275 10 0 ACAEHM NCc1nn(C2CCCCC2)c(=O)[n-]1 257841961 573655750 /nfs/dbraw/zinc/65/57/50/573655750.db2.gz BXKAQBQTKDDNRO-UHFFFAOYSA-N -1 3 196.254 0.948 10 0 ACAEHM CC(=O)[C@H](C)N1CCC[C@H](C(=O)[O-])C1 107840303 573656852 /nfs/dbraw/zinc/65/68/52/573656852.db2.gz HZELWFZTZJIQGC-CBAPKCEASA-N -1 3 199.250 0.761 10 0 ACAEHM CC(=O)[N-]C1=N[C@@H](C)C(=S)S1 238472950 573663587 /nfs/dbraw/zinc/66/35/87/573663587.db2.gz MUEHQVJDJBGBQG-VKHMYHEASA-N -1 3 188.277 0.941 10 0 ACAEHM Cc1cc(N)c2c(=O)[nH][n-]c(=O)c2c1 238472967 573663597 /nfs/dbraw/zinc/66/35/97/573663597.db2.gz ZWIZOEXNIWVKQN-UHFFFAOYSA-N -1 3 191.190 0.107 10 0 ACAEHM C[C@@H]1Nc2c(nc[n-]c2=O)N[C@@H]1C 144620541 573663799 /nfs/dbraw/zinc/66/37/99/573663799.db2.gz PLTWQEOGSOECQD-CRCLSJGQSA-N -1 3 180.211 0.384 10 0 ACAEHM CCCCc1nc(N)cc(=O)[n-]1 83825633 573669214 /nfs/dbraw/zinc/66/92/14/573669214.db2.gz GHPRIJKZCKTDNH-UHFFFAOYSA-N -1 3 167.212 0.695 10 0 ACAEHM C[C@H](CN1C[C@@H]2C[C@H](C1)N2C)C(=O)[O-] 214942373 573682109 /nfs/dbraw/zinc/68/21/09/573682109.db2.gz AGMSHJMJFSRPPC-HLTSFMKQSA-N -1 3 198.266 0.095 10 0 ACAEHM [O-]c1cc(F)c2c(c1)[C@H](CO)NCC2 75741227 573686541 /nfs/dbraw/zinc/68/65/41/573686541.db2.gz AUWCQFFQHBFRIF-JTQLQIEISA-N -1 3 197.209 0.710 10 0 ACAEHM CC(C)n1ncnc1[C@@H](N)CC(=O)[O-] 214936121 573686793 /nfs/dbraw/zinc/68/67/93/573686793.db2.gz SEHQJKLNJPEVKX-LURJTMIESA-N -1 3 198.226 0.334 10 0 ACAEHM CN1CC[C@@H](C(F)(F)F)[C@@H]1C(=O)[O-] 257851302 573696883 /nfs/dbraw/zinc/69/68/83/573696883.db2.gz OZMWWGVGEAZBPU-RFZPGFLSSA-N -1 3 197.156 0.954 10 0 ACAEHM CC(=O)Nc1c([O-])cccc1CON 258088219 573698297 /nfs/dbraw/zinc/69/82/97/573698297.db2.gz NVXSPTXUCSBLIH-UHFFFAOYSA-N -1 3 196.206 0.741 10 0 ACAEHM NCc1cnc(C(=O)[O-])c(F)c1 258088286 573698314 /nfs/dbraw/zinc/69/83/14/573698314.db2.gz WLXIWHFUMKZKMR-UHFFFAOYSA-N -1 3 170.143 0.378 10 0 ACAEHM C[C@H](O)[C@H](C)c1c(N)[n-]n(C)c1=O 238483201 573698778 /nfs/dbraw/zinc/69/87/78/573698778.db2.gz ZXESKZOZMIPEFN-WHFBIAKZSA-N -1 3 185.227 0.192 10 0 ACAEHM Cc1cnc2c(N)cc(N)c([O-])c2n1 238490528 573711426 /nfs/dbraw/zinc/71/14/26/573711426.db2.gz BQNREIUVVXKHPV-UHFFFAOYSA-N -1 3 190.206 0.808 10 0 ACAEHM CC(=N)SCc1c[nH]c(=O)[n-]c1=O 238032892 573714443 /nfs/dbraw/zinc/71/44/43/573714443.db2.gz BNPAQMWTDCRAMN-UHFFFAOYSA-N -1 3 199.235 0.294 10 0 ACAEHM O=C(c1nccn1[O-])C(F)(F)F 75855133 573714587 /nfs/dbraw/zinc/71/45/87/573714587.db2.gz TXSPUARSAZCUPQ-UHFFFAOYSA-N -1 3 180.085 0.865 10 0 ACAEHM C[NH2+]CCCc1nc([O-])c(C)c(=O)[n-]1 257855078 573714717 /nfs/dbraw/zinc/71/47/17/573714717.db2.gz PUHOMKXLHNWQAJ-UHFFFAOYSA-N -1 3 197.238 0.348 10 0 ACAEHM CCO[C@H]1C[C@H](C(=O)[O-])N(C)C1 83963605 573715449 /nfs/dbraw/zinc/71/54/49/573715449.db2.gz ZNJQFKPJHLPEDX-NKWVEPMBSA-N -1 3 173.212 0.180 10 0 ACAEHM Cc1[nH]ccc1[C@@H](N)C(=O)[O-] 238493165 573715497 /nfs/dbraw/zinc/71/54/97/573715497.db2.gz ZVOYPKGNORLURS-ZCFIWIBFSA-N -1 3 154.169 0.408 10 0 ACAEHM Cc1[nH]c(=S)nc2c1[n-]c(=O)n2C 238488030 573731387 /nfs/dbraw/zinc/73/13/87/573731387.db2.gz NSZNDMBSMBITIK-UHFFFAOYSA-N -1 3 196.235 0.628 10 0 ACAEHM Nc1[nH][n-]c(=O)c1-c1ccncc1 258895157 573731819 /nfs/dbraw/zinc/73/18/19/573731819.db2.gz UNNPZVUKLSUHSS-UHFFFAOYSA-N -1 3 176.179 0.760 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(O)cc1N 238489081 573732595 /nfs/dbraw/zinc/73/25/95/573732595.db2.gz DKZODLHRQBBGRJ-SECBINFHSA-N -1 3 196.206 0.233 10 0 ACAEHM CCNCc1cc(C(=O)[O-])ns1 257858660 573739352 /nfs/dbraw/zinc/73/93/52/573739352.db2.gz BHZIRKFWEHGZFG-UHFFFAOYSA-N -1 3 186.236 0.951 10 0 ACAEHM CCOc1c[n-]c(C=O)cc1=O 258419999 573739483 /nfs/dbraw/zinc/73/94/83/573739483.db2.gz BWIGFNHIWFIWBB-UHFFFAOYSA-N -1 3 167.164 0.998 10 0 ACAEHM CO[C@@H]1CN(/C=C\C(=O)[O-])CC[C@H]1C 308428252 573739511 /nfs/dbraw/zinc/73/95/11/573739511.db2.gz ALFVPJSPYBRFFF-FXFQRMSGSA-N -1 3 199.250 0.942 10 0 ACAEHM CCC[C@@H]1CC(=O)[N-]O1 257861097 573744500 /nfs/dbraw/zinc/74/45/00/573744500.db2.gz VMGGEZNRMYKXBQ-RXMQYKEDSA-N -1 3 129.159 0.607 10 0 ACAEHM COc1ccc(CON)c(F)c1[O-] 258116050 573744765 /nfs/dbraw/zinc/74/47/65/573744765.db2.gz QCIIBHWJYPJITE-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM Cc1cnc(S(=O)(=O)C(C)C)[n-]1 257864057 573746128 /nfs/dbraw/zinc/74/61/28/573746128.db2.gz GICRMGGAXRYUSB-UHFFFAOYSA-N -1 3 188.252 0.900 10 0 ACAEHM Cc1c[n-]c(S(=O)(=O)C(C)C)n1 257864057 573746136 /nfs/dbraw/zinc/74/61/36/573746136.db2.gz GICRMGGAXRYUSB-UHFFFAOYSA-N -1 3 188.252 0.900 10 0 ACAEHM O=S1(=O)COc2ccc([O-])cc21 144874449 573746452 /nfs/dbraw/zinc/74/64/52/573746452.db2.gz SSRGTYQCURDHIT-UHFFFAOYSA-N -1 3 186.188 0.516 10 0 ACAEHM Cc1csc(N2CC(=O)[N-]C2=O)n1 238501473 573746492 /nfs/dbraw/zinc/74/64/92/573746492.db2.gz MTBWBVWXMGDJFI-UHFFFAOYSA-N -1 3 197.219 0.508 10 0 ACAEHM CC(=O)Nc1[n-]c(=S)ncc1N 238065317 573747984 /nfs/dbraw/zinc/74/79/84/573747984.db2.gz CMVXDBBZIZOETP-UHFFFAOYSA-N -1 3 184.224 0.680 10 0 ACAEHM CC1CN(C[C@H]2CC[C@@H](C(=O)[O-])O2)C1 87044616 573748389 /nfs/dbraw/zinc/74/83/89/573748389.db2.gz SGCDUYJAAIIMPJ-BDAKNGLRSA-N -1 3 199.250 0.570 10 0 ACAEHM [O-]c1ccc2nnc(CCCO)n2c1 257863090 573748448 /nfs/dbraw/zinc/74/84/48/573748448.db2.gz RJQGOAOUZSRJNW-UHFFFAOYSA-N -1 3 193.206 0.360 10 0 ACAEHM O=C([O-])CC[C@@H]1CNc2nccn2C1 108304676 573750784 /nfs/dbraw/zinc/75/07/84/573750784.db2.gz OTTMJKQIWOUUCX-SSDOTTSWSA-N -1 3 195.222 0.790 10 0 ACAEHM C[C@@]1(O)[N-]c2ncncc2NC1=O 238497464 573750861 /nfs/dbraw/zinc/75/08/61/573750861.db2.gz GPZRLBYFPWMHJT-ZETCQYMHSA-N -1 3 180.167 0.199 10 0 ACAEHM C[C@](N)(CC(=O)[O-])c1ncc[nH]1 238498331 573751010 /nfs/dbraw/zinc/75/10/10/573751010.db2.gz DKMRZMVGDNBLDK-ZETCQYMHSA-N -1 3 169.184 0.058 10 0 ACAEHM O=c1cc([O-])nc(C[C@@H]2CCC[NH2+]2)[n-]1 257865421 573751044 /nfs/dbraw/zinc/75/10/44/573751044.db2.gz RWVBWNOIWZBCIE-LURJTMIESA-N -1 3 195.222 0.182 10 0 ACAEHM C[S@@](=O)c1ccc([O-])c(CO)c1 238499085 573754358 /nfs/dbraw/zinc/75/43/58/573754358.db2.gz BUJGGWSSLKGOMB-GFCCVEGCSA-N -1 3 186.232 0.622 10 0 ACAEHM NCc1[n-]c(=O)nc2ccc(O)cc12 257873525 573754538 /nfs/dbraw/zinc/75/45/38/573754538.db2.gz UAYAUUKPIYGVQX-UHFFFAOYSA-N -1 3 191.190 0.500 10 0 ACAEHM Cc1nc([S@@](C)=O)ccc1[O-] 238499057 573755055 /nfs/dbraw/zinc/75/50/55/573755055.db2.gz SBPFOECOEWRDPJ-LLVKDONJSA-N -1 3 171.221 0.833 10 0 ACAEHM COCc1cccc(C(=O)CN)c1[O-] 258121141 573756448 /nfs/dbraw/zinc/75/64/48/573756448.db2.gz QMXYWABFPRGECY-UHFFFAOYSA-N -1 3 195.218 0.680 10 0 ACAEHM CNCc1cc(C(=O)[O-])ns1 257867557 573756827 /nfs/dbraw/zinc/75/68/27/573756827.db2.gz DORQGVCDZOXLGJ-UHFFFAOYSA-N -1 3 172.209 0.561 10 0 ACAEHM O=C([O-])/C=C/CNCc1cc[nH]c1 258928384 573768617 /nfs/dbraw/zinc/76/86/17/573768617.db2.gz ODFVEVIACMCFFF-OWOJBTEDSA-N -1 3 180.207 0.745 10 0 ACAEHM CCS(=O)(=O)c1ncc(C)[n-]1 257870886 573769435 /nfs/dbraw/zinc/76/94/35/573769435.db2.gz HZNQAQACNITFRZ-UHFFFAOYSA-N -1 3 174.225 0.512 10 0 ACAEHM CCS(=O)(=O)c1nc(C)c[n-]1 257870886 573769440 /nfs/dbraw/zinc/76/94/40/573769440.db2.gz HZNQAQACNITFRZ-UHFFFAOYSA-N -1 3 174.225 0.512 10 0 ACAEHM O=c1cc([O-])nc(C[C@@H]2CC[NH2+]C2)[n-]1 257871378 573769818 /nfs/dbraw/zinc/76/98/18/573769818.db2.gz TULPBYIXOWOEPM-LURJTMIESA-N -1 3 195.222 0.040 10 0 ACAEHM Cc1[n-]oc(=O)c1C 100137024 573773462 /nfs/dbraw/zinc/77/34/62/573773462.db2.gz WKQGJZHWFBLONX-UHFFFAOYSA-N -1 3 113.116 0.585 10 0 ACAEHM Cc1ccc(N)c2c1[N-]C(=O)C2=O 238510858 573773906 /nfs/dbraw/zinc/77/39/06/573773906.db2.gz SLOKXROTCQFMRP-UHFFFAOYSA-N -1 3 176.175 0.712 10 0 ACAEHM Cc1nc(C)c(CCCO)c(=O)[n-]1 238511306 573775232 /nfs/dbraw/zinc/77/52/32/573775232.db2.gz SXVCEFLCFYQPQH-UHFFFAOYSA-N -1 3 182.223 0.312 10 0 ACAEHM CCNCc1oncc1C(=O)[O-] 257874732 573775249 /nfs/dbraw/zinc/77/52/49/573775249.db2.gz FYZNXKVLNWMXCU-UHFFFAOYSA-N -1 3 170.168 0.482 10 0 ACAEHM CO[N-]C(=O)CN[C@@H](C)c1ccoc1 308739580 573781911 /nfs/dbraw/zinc/78/19/11/573781911.db2.gz NSSJTSUQFBRYSS-ZETCQYMHSA-N -1 3 198.222 0.608 10 0 ACAEHM Cc1nc[n-]c(=O)c1NC=O 238502987 573781986 /nfs/dbraw/zinc/78/19/86/573781986.db2.gz QEMZEQVJHDOKJD-UHFFFAOYSA-N -1 3 153.141 0.059 10 0 ACAEHM C[C@@H](O)CCNCc1ncccc1[O-] 308738271 573782101 /nfs/dbraw/zinc/78/21/01/573782101.db2.gz MYEVZHSKVWVIGX-MRVPVSSYSA-N -1 3 196.250 0.648 10 0 ACAEHM Cn1ccc(-c2cc(=O)[n-]c(N)n2)n1 238517200 573787723 /nfs/dbraw/zinc/78/77/23/573787723.db2.gz DSOVQJPSDYRGJO-UHFFFAOYSA-N -1 3 191.194 0.165 10 0 ACAEHM CN1CC[C@H](c2ncc(C(=O)[O-])o2)C1 257878199 573794590 /nfs/dbraw/zinc/79/45/90/573794590.db2.gz ABNWWDVRMNMLQJ-LURJTMIESA-N -1 3 196.206 0.792 10 0 ACAEHM O=S(=O)([O-])c1ccc2c(c1)CNC2 214978205 573795200 /nfs/dbraw/zinc/79/52/00/573795200.db2.gz QUAFPGJMTIBFID-UHFFFAOYSA-N -1 3 199.231 0.537 10 0 ACAEHM Cc1ncc2c(c1[O-])[C@H](O)O[C@@H]2O 238521094 573795208 /nfs/dbraw/zinc/79/52/08/573795208.db2.gz HMARCGRMJMSIGK-JGVFFNPUSA-N -1 3 183.163 0.108 10 0 ACAEHM Cc1cc2nn[n-]c2ccc1=O 238521573 573795505 /nfs/dbraw/zinc/79/55/05/573795505.db2.gz HCICXSNYEZMXMZ-UHFFFAOYSA-N -1 3 161.164 0.627 10 0 ACAEHM Cc1cc2[n-]nnc2ccc1=O 238521573 573795510 /nfs/dbraw/zinc/79/55/10/573795510.db2.gz HCICXSNYEZMXMZ-UHFFFAOYSA-N -1 3 161.164 0.627 10 0 ACAEHM Cc1cc2n[n-]nc2ccc1=O 238521573 573795515 /nfs/dbraw/zinc/79/55/15/573795515.db2.gz HCICXSNYEZMXMZ-UHFFFAOYSA-N -1 3 161.164 0.627 10 0 ACAEHM CN1CC[C@@H](c2ncc(C(=O)[O-])o2)C1 257878203 573795538 /nfs/dbraw/zinc/79/55/38/573795538.db2.gz ABNWWDVRMNMLQJ-ZCFIWIBFSA-N -1 3 196.206 0.792 10 0 ACAEHM Cc1ncc2c(c1[O-])[C@H](O)O[C@H]2O 238521190 573796135 /nfs/dbraw/zinc/79/61/35/573796135.db2.gz HMARCGRMJMSIGK-HTQZYQBOSA-N -1 3 183.163 0.108 10 0 ACAEHM [O-]c1cnn([C@H]2CCCN2)c1 257878829 573804519 /nfs/dbraw/zinc/80/45/19/573804519.db2.gz FBWNHVZDRQOSBZ-ZETCQYMHSA-N -1 3 153.185 0.471 10 0 ACAEHM [O-]c1cnn([C@@H]2CCCN2)c1 257878827 573804270 /nfs/dbraw/zinc/80/42/70/573804270.db2.gz FBWNHVZDRQOSBZ-SSDOTTSWSA-N -1 3 153.185 0.471 10 0 ACAEHM CN1CCC[C@@H](SCC(=O)[O-])C1 258959371 573804639 /nfs/dbraw/zinc/80/46/39/573804639.db2.gz BVNHPJSLAXFCSZ-SSDOTTSWSA-N -1 3 189.280 0.898 10 0 ACAEHM C=CNC(C)(C)CS(=O)(=O)[O-] 238127219 573804778 /nfs/dbraw/zinc/80/47/78/573804778.db2.gz KDTHEKTVQJQBRY-UHFFFAOYSA-N -1 3 179.241 0.386 10 0 ACAEHM Cc1[n-]n(C2CCCC2)c(=O)c1CN 84251645 573807091 /nfs/dbraw/zinc/80/70/91/573807091.db2.gz DMZBNOKSIHEZBT-VIFPVBQESA-N -1 3 195.266 0.722 10 0 ACAEHM [O-]c1ccccc1[C@@H]1OC[C@@H](CO)O1 259194632 573807107 /nfs/dbraw/zinc/80/71/07/573807107.db2.gz KHHYRNCFNHBESN-GMSGAONNSA-N -1 3 196.202 0.799 10 0 ACAEHM CCN1CCC[C@H](c2nc(=O)o[n-]2)C1 257882669 573807187 /nfs/dbraw/zinc/80/71/87/573807187.db2.gz BNFVTWFDPYHQDT-ZETCQYMHSA-N -1 3 197.238 0.975 10 0 ACAEHM CN1C(=O)CNc2cccc([O-])c21 259194442 573807286 /nfs/dbraw/zinc/80/72/86/573807286.db2.gz KFSXVIFOWYMFNV-UHFFFAOYSA-N -1 3 178.191 0.781 10 0 ACAEHM O=CNC(=O)c1ccc([O-])cc1 205563386 573807315 /nfs/dbraw/zinc/80/73/15/573807315.db2.gz YFJMDGACSCLRLN-UHFFFAOYSA-N -1 3 165.148 0.278 10 0 ACAEHM COCc1cccc(CON)c1[O-] 258136174 573807665 /nfs/dbraw/zinc/80/76/65/573807665.db2.gz RYKNWJAIDWNOSN-UHFFFAOYSA-N -1 3 183.207 0.929 10 0 ACAEHM CCN1CCC[C@@H](c2nc(=O)o[n-]2)C1 257882663 573807681 /nfs/dbraw/zinc/80/76/81/573807681.db2.gz BNFVTWFDPYHQDT-SSDOTTSWSA-N -1 3 197.238 0.975 10 0 ACAEHM C[C@H]1N[C@@H](C(=O)[O-])Cc2ncn(C)c21 84259184 573807695 /nfs/dbraw/zinc/80/76/95/573807695.db2.gz CSACRBKXNIHDDU-IYSWYEEDSA-N -1 3 195.222 0.080 10 0 ACAEHM CN1CC[C@@H](SCC(=O)[O-])C1 259197036 573807757 /nfs/dbraw/zinc/80/77/57/573807757.db2.gz YNDTXHCTQSSGJC-ZCFIWIBFSA-N -1 3 175.253 0.508 10 0 ACAEHM CN1CC[C@H](SCC(=O)[O-])C1 259197035 573807920 /nfs/dbraw/zinc/80/79/20/573807920.db2.gz YNDTXHCTQSSGJC-LURJTMIESA-N -1 3 175.253 0.508 10 0 ACAEHM CCS[C@H](N)CC(=O)[O-] 218335863 573807983 /nfs/dbraw/zinc/80/79/83/573807983.db2.gz BZDBKKUSNGIKRD-BYPYZUCNSA-N -1 3 149.215 0.499 10 0 ACAEHM COc1cc(CON)cc(F)c1[O-] 258138572 573807996 /nfs/dbraw/zinc/80/79/96/573807996.db2.gz SEKHUYQWAOVVKM-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM COC(=O)c1[n-]nc2c1C(=O)CCC2 259571587 573808022 /nfs/dbraw/zinc/80/80/22/573808022.db2.gz WJMHRADDXVMQRL-UHFFFAOYSA-N -1 3 194.190 0.715 10 0 ACAEHM CNCc1cnc(C(=O)[O-])o1 258136730 573808292 /nfs/dbraw/zinc/80/82/92/573808292.db2.gz KMNFODKSFIFSDR-UHFFFAOYSA-N -1 3 156.141 0.092 10 0 ACAEHM Cc1cc[nH]c1[C@H](N)C(=O)[O-] 238528422 573810923 /nfs/dbraw/zinc/81/09/23/573810923.db2.gz APXZJNLVWPPKDG-YFKPBYRVSA-N -1 3 154.169 0.408 10 0 ACAEHM C[C@H](S[C@@H]1CCN(C)C1)C(=O)[O-] 258960928 573810522 /nfs/dbraw/zinc/81/05/22/573810522.db2.gz CAZXJXNKHVMFOV-NKWVEPMBSA-N -1 3 189.280 0.897 10 0 ACAEHM COc1cc([O-])c(F)c(C(=O)CN)c1 258136818 573810757 /nfs/dbraw/zinc/81/07/57/573810757.db2.gz NQFRDDYQFURSMX-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM O=C([O-])[C@@H]1COCC2(CCCCC2)N1 257879246 573810857 /nfs/dbraw/zinc/81/08/57/573810857.db2.gz RURKFVGFMCSKDI-QMMMGPOBSA-N -1 3 199.250 0.762 10 0 ACAEHM NC1(c2cccc(C(=O)[O-])n2)CC1 257879991 573813767 /nfs/dbraw/zinc/81/37/67/573813767.db2.gz LTBWACLJTJPKET-UHFFFAOYSA-N -1 3 178.191 0.728 10 0 ACAEHM C[C@H](CC(=O)[C@H]1CCN(C)C1)C(=O)[O-] 259198757 573813848 /nfs/dbraw/zinc/81/38/48/573813848.db2.gz OJKICURSLZIZMA-SFYZADRCSA-N -1 3 199.250 0.618 10 0 ACAEHM Cn1c(=O)[n-]c2c(=S)[nH]cnc21 238522229 573813910 /nfs/dbraw/zinc/81/39/10/573813910.db2.gz UEQKQFCSJSKYMX-UHFFFAOYSA-N -1 3 182.208 0.319 10 0 ACAEHM COc1c([O-])cc(CON)cc1F 258140806 573813978 /nfs/dbraw/zinc/81/39/78/573813978.db2.gz SIIPLLZFKCXQKZ-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM CN[C@H](/C=C/C(=O)[O-])c1ccc[nH]1 259202782 573823467 /nfs/dbraw/zinc/82/34/67/573823467.db2.gz FLWRNLGMOSQPPO-SMMXGFFBSA-N -1 3 180.207 0.916 10 0 ACAEHM O=c1o[nH]c2cc([O-])ccc12 258431612 573826299 /nfs/dbraw/zinc/82/62/99/573826299.db2.gz DADFJKUGDNHYSR-UHFFFAOYSA-N -1 3 151.121 0.827 10 0 ACAEHM O=C([O-])C[C@@H]1CNC[C@@H](C2CC2)O1 87204719 573826663 /nfs/dbraw/zinc/82/66/63/573826663.db2.gz NQDSKTFQHPPNHD-SFYZADRCSA-N -1 3 185.223 0.228 10 0 ACAEHM O=C([O-])c1nc[nH]c1CN1CCCC1 257884688 573826855 /nfs/dbraw/zinc/82/68/55/573826855.db2.gz WBIWEXBADDOWEB-UHFFFAOYSA-N -1 3 195.222 0.704 10 0 ACAEHM Cc1noc2[n-]ccc(=O)c12 238531231 573830360 /nfs/dbraw/zinc/83/03/60/573830360.db2.gz HPZYSYZRKCNJOX-UHFFFAOYSA-N -1 3 150.137 0.825 10 0 ACAEHM CC[C@]1(C)CNC[C@H](CC(=O)[O-])O1 87204790 573830612 /nfs/dbraw/zinc/83/06/12/573830612.db2.gz OVUWUNPEMJVGMC-IONNQARKSA-N -1 3 187.239 0.618 10 0 ACAEHM CC[C@@]1(C)CNC[C@H](CC(=O)[O-])O1 87204792 573830977 /nfs/dbraw/zinc/83/09/77/573830977.db2.gz OVUWUNPEMJVGMC-CBAPKCEASA-N -1 3 187.239 0.618 10 0 ACAEHM NCc1cc(=O)n2[n-]cc(Cl)c2n1 258141907 573831073 /nfs/dbraw/zinc/83/10/73/573831073.db2.gz RCCYFAHXZSNQNT-UHFFFAOYSA-N -1 3 198.613 0.547 10 0 ACAEHM C[C@H](O)CNCc1[nH]ccc1C(=O)[O-] 308446434 573831503 /nfs/dbraw/zinc/83/15/03/573831503.db2.gz ATIQRRHIIUYTBK-LURJTMIESA-N -1 3 198.222 0.183 10 0 ACAEHM O=C1c2c([O-])cccc2[C@@H](O)C[C@@H]1O 100899838 573831659 /nfs/dbraw/zinc/83/16/59/573831659.db2.gz FHAMKLIXDLEUPK-YUMQZZPRSA-N -1 3 194.186 0.373 10 0 in-vitro ACAEHM Cn1c(=S)n(C)c2c(=O)[n-]cnc21 238527407 573831804 /nfs/dbraw/zinc/83/18/04/573831804.db2.gz LONZPRDCSGTAFE-UHFFFAOYSA-N -1 3 196.235 0.330 10 0 ACAEHM Cc1nccn1Cc1cc(=O)[nH][n-]1 100907197 573831919 /nfs/dbraw/zinc/83/19/19/573831919.db2.gz QNUDNDZUEQROON-UHFFFAOYSA-N -1 3 178.195 0.067 10 0 ACAEHM CC(C)(C)[C@@H](O)c1c[nH]c(=O)[n-]c1=O 238149507 573831940 /nfs/dbraw/zinc/83/19/40/573831940.db2.gz GRJQKMYSEPIADV-LURJTMIESA-N -1 3 198.222 0.143 10 0 ACAEHM Cn1ccnc1-c1nc(C=O)c[n-]1 122844692 573832231 /nfs/dbraw/zinc/83/22/31/573832231.db2.gz BEHBBWAMZLCGLT-UHFFFAOYSA-N -1 3 176.179 0.623 10 0 ACAEHM CN1CC[C@H](C(=O)[C@@H]2C[C@@H]2C(=O)[O-])C1 259206557 573835541 /nfs/dbraw/zinc/83/55/41/573835541.db2.gz OXLZZMOGQSJRLZ-RNJXMRFFSA-N -1 3 197.234 0.228 10 0 ACAEHM CN1CCc2[n-]n(C3CC3)c(=O)c2C1 257886568 573835694 /nfs/dbraw/zinc/83/56/94/573835694.db2.gz WJAHSTJRDCXREZ-UHFFFAOYSA-N -1 3 193.250 0.912 10 0 ACAEHM O=C([O-])/C=C\CN1CCCOCC1 213173757 573835925 /nfs/dbraw/zinc/83/59/25/573835925.db2.gz QEYBXZOUZVUZCX-IWQZZHSRSA-N -1 3 185.223 0.350 10 0 ACAEHM CN1CCC[C@H](c2nc(=O)o[n-]2)C1 257886968 573837769 /nfs/dbraw/zinc/83/77/69/573837769.db2.gz BYCCAXXKJCEWQK-LURJTMIESA-N -1 3 183.211 0.584 10 0 ACAEHM CN1CCC[C@@H](c2nc(=O)o[n-]2)C1 257886969 573838051 /nfs/dbraw/zinc/83/80/51/573838051.db2.gz BYCCAXXKJCEWQK-ZCFIWIBFSA-N -1 3 183.211 0.584 10 0 ACAEHM Cc1c(C(=O)[O-])c(=N)on1C 238534128 573841770 /nfs/dbraw/zinc/84/17/70/573841770.db2.gz BWCMXXQICPAAHW-UHFFFAOYSA-N -1 3 156.141 0.104 10 0 ACAEHM CC(C)=CCOC([O-])=NC(N)=O 238152555 573847840 /nfs/dbraw/zinc/84/78/40/573847840.db2.gz XWDXYJNDSUJHEB-UHFFFAOYSA-N -1 3 172.184 0.758 10 0 ACAEHM CC(C)=CCOC(=O)N=C(N)[O-] 238152555 573847845 /nfs/dbraw/zinc/84/78/45/573847845.db2.gz XWDXYJNDSUJHEB-UHFFFAOYSA-N -1 3 172.184 0.758 10 0 ACAEHM CC(C)=CCOC(=O)[N-]C(N)=O 238152555 573847852 /nfs/dbraw/zinc/84/78/52/573847852.db2.gz XWDXYJNDSUJHEB-UHFFFAOYSA-N -1 3 172.184 0.758 10 0 ACAEHM [O-]c1cccn2c(CCO)ncc12 257890448 573858714 /nfs/dbraw/zinc/85/87/14/573858714.db2.gz NKEBVMNURJDIBL-UHFFFAOYSA-N -1 3 178.191 0.575 10 0 ACAEHM CC(C)=C[C@@]1(C)NC(=O)[N-]C1=O 238167606 573858924 /nfs/dbraw/zinc/85/89/24/573858924.db2.gz HRMZUJSTKYVMKQ-MRVPVSSYSA-N -1 3 168.196 0.551 10 0 ACAEHM N[C@@H]1CCCn2cnc(C(=O)[O-])c21 258157153 573858983 /nfs/dbraw/zinc/85/89/83/573858983.db2.gz HOBNXMIAHZKUQM-RXMQYKEDSA-N -1 3 181.195 0.375 10 0 ACAEHM CC(C)[C@@H]1COC[C@H](C(=O)[O-])N1 257891253 573861654 /nfs/dbraw/zinc/86/16/54/573861654.db2.gz NNCYCKPMZUGTBK-NKWVEPMBSA-N -1 3 173.212 0.084 10 0 ACAEHM CC(C)[C@H]1COC[C@H](C(=O)[O-])N1 257891254 573861946 /nfs/dbraw/zinc/86/19/46/573861946.db2.gz NNCYCKPMZUGTBK-RNFRBKRXSA-N -1 3 173.212 0.084 10 0 ACAEHM Cc1cnn2cc([O-])cnc12 238547501 573862198 /nfs/dbraw/zinc/86/21/98/573862198.db2.gz GBBKPZNTHWRGOJ-UHFFFAOYSA-N -1 3 149.153 0.743 10 0 ACAEHM CC(C)[C@@H]1COC[C@@H](C(=O)[O-])N1 257891250 573865026 /nfs/dbraw/zinc/86/50/26/573865026.db2.gz NNCYCKPMZUGTBK-BQBZGAKWSA-N -1 3 173.212 0.084 10 0 ACAEHM O=C([O-])[C@H](O)[C@@H]1NCc2ccccc21 84379322 573865028 /nfs/dbraw/zinc/86/50/28/573865028.db2.gz QGRQNCJMHWFQRQ-RKDXNWHRSA-N -1 3 193.202 0.276 10 0 ACAEHM O=C([O-])[C@H](O)[C@H]1NCc2ccccc21 84379321 573865340 /nfs/dbraw/zinc/86/53/40/573865340.db2.gz QGRQNCJMHWFQRQ-DTWKUNHWSA-N -1 3 193.202 0.276 10 0 ACAEHM C[C@H](CN1CCCC1)N/C=C\C(=O)[O-] 308458966 573866315 /nfs/dbraw/zinc/86/63/15/573866315.db2.gz ZBANEWCUERUXAI-XRVBUDJMSA-N -1 3 198.266 0.659 10 0 ACAEHM CN(Cc1ccoc1)C[C@H](N)C(=O)[O-] 43700222 573866399 /nfs/dbraw/zinc/86/63/99/573866399.db2.gz PVBWTAIWXLACJC-QMMMGPOBSA-N -1 3 198.222 0.123 10 0 ACAEHM CN(Cc1ccco1)C[C@H](N)C(=O)[O-] 43700064 573866460 /nfs/dbraw/zinc/86/64/60/573866460.db2.gz DPNSZDBDNDEHMI-QMMMGPOBSA-N -1 3 198.222 0.123 10 0 ACAEHM O=C([O-])[C@@H](O)[C@H]1NCc2ccccc21 84379319 573866499 /nfs/dbraw/zinc/86/64/99/573866499.db2.gz QGRQNCJMHWFQRQ-IUCAKERBSA-N -1 3 193.202 0.276 10 0 ACAEHM CCNCc1cnoc1C(=O)[O-] 257891292 573867040 /nfs/dbraw/zinc/86/70/40/573867040.db2.gz IZQFUDBBGYHBST-UHFFFAOYSA-N -1 3 170.168 0.482 10 0 ACAEHM CO[N-][N+](=O)c1c(C)n[n-]c1C 585145724 573867047 /nfs/dbraw/zinc/86/70/47/573867047.db2.gz WGSABELXPCZEHA-UHFFFAOYSA-N -1 3 171.180 0.503 10 0 ACAEHM [O-]c1cc(O)c[nH]1 101448716 573867184 /nfs/dbraw/zinc/86/71/84/573867184.db2.gz APDAFIKLBAXHBX-UHFFFAOYSA-N -1 3 99.089 0.426 10 0 ACAEHM NC(=O)c1ccc2c(c1[O-])OCO2 238552033 573876017 /nfs/dbraw/zinc/87/60/17/573876017.db2.gz PNEAXEPSIDMRNO-UHFFFAOYSA-N -1 3 181.147 0.220 10 0 ACAEHM CCOc1cncc([C@H](N)C(=O)[O-])c1 107363635 573876022 /nfs/dbraw/zinc/87/60/22/573876022.db2.gz PFXKWHIMYLMGEY-QMMMGPOBSA-N -1 3 196.206 0.565 10 0 ACAEHM O=c1[n-]c(=O)c([C@@H]2CCOC2)c[nH]1 258518700 573876329 /nfs/dbraw/zinc/87/63/29/573876329.db2.gz LKEZIXGBSGMNMA-RXMQYKEDSA-N -1 3 182.179 0.392 10 0 ACAEHM O=C1[N-]C(=O)N2c3ccccc3C[C@@H]12 101794934 573878215 /nfs/dbraw/zinc/87/82/15/573878215.db2.gz HCLVDXFSLLANBO-QMMMGPOBSA-N -1 3 188.186 0.668 10 0 ACAEHM CNC(=O)N([O-])c1ccccc1CO 197735378 573878472 /nfs/dbraw/zinc/87/84/72/573878472.db2.gz NXZMWAIUCCPNKG-UHFFFAOYSA-N -1 3 196.206 0.714 10 0 ACAEHM Cc1c[nH]c([C@H](N)C(=O)[O-])c1 238555170 573884072 /nfs/dbraw/zinc/88/40/72/573884072.db2.gz NNWNZXZEIPKLQU-LURJTMIESA-N -1 3 154.169 0.408 10 0 ACAEHM N[C@@H](C(=O)[O-])C1=CCC(=O)O1 238560489 573884170 /nfs/dbraw/zinc/88/41/70/573884170.db2.gz ZYYXFZDGZDAPMG-RXMQYKEDSA-N -1 3 157.125 0.070 10 0 ACAEHM Cc1c[nH]c(CN)c1CC(=O)[O-] 238554707 573884196 /nfs/dbraw/zinc/88/41/96/573884196.db2.gz ASPYOCPPHDLPES-UHFFFAOYSA-N -1 3 168.196 0.409 10 0 ACAEHM NC1(c2cc(C(=O)[O-])ccn2)CC1 257893701 573884377 /nfs/dbraw/zinc/88/43/77/573884377.db2.gz NWMJWCAYTAZEEI-UHFFFAOYSA-N -1 3 178.191 0.728 10 0 ACAEHM CC(C)(C)[C@H](O)c1c[nH]c(=O)[n-]c1=O 238181265 573890503 /nfs/dbraw/zinc/89/05/03/573890503.db2.gz GRJQKMYSEPIADV-ZCFIWIBFSA-N -1 3 198.222 0.143 10 0 ACAEHM CC(C)(C)[C@H](O)c1cc(=O)[n-]c(=O)[nH]1 238181320 573891166 /nfs/dbraw/zinc/89/11/66/573891166.db2.gz RDSKBDHQWJKSJR-SSDOTTSWSA-N -1 3 198.222 0.143 10 0 ACAEHM O=C([O-])[C@@H]1CNC2(CCCC2)CO1 257902756 573901184 /nfs/dbraw/zinc/90/11/84/573901184.db2.gz PFQMGJDECMJARU-ZETCQYMHSA-N -1 3 185.223 0.372 10 0 ACAEHM O=C([O-])[C@H]1CNC2(CCCC2)CO1 257902755 573901659 /nfs/dbraw/zinc/90/16/59/573901659.db2.gz PFQMGJDECMJARU-SSDOTTSWSA-N -1 3 185.223 0.372 10 0 ACAEHM C[C@H](O)CNCc1ccc(C(=O)[O-])o1 41582000 573902770 /nfs/dbraw/zinc/90/27/70/573902770.db2.gz CUZXJNSEMSZEHH-LURJTMIESA-N -1 3 199.206 0.448 10 0 ACAEHM CC(C)(C)[N-]S(=O)(=O)C(F)F 80692524 573902796 /nfs/dbraw/zinc/90/27/96/573902796.db2.gz GIAYJCLPBHJURH-UHFFFAOYSA-N -1 3 187.211 0.927 10 0 ACAEHM CN[C@H](/C=C/C(=O)[O-])c1cc[nH]c1 259230324 573902909 /nfs/dbraw/zinc/90/29/09/573902909.db2.gz GLJUNPSMPYGCFH-UFUPEUMYSA-N -1 3 180.207 0.916 10 0 ACAEHM CN(C)C(=O)c1ccc(=S)[n-]n1 87414913 573907677 /nfs/dbraw/zinc/90/76/77/573907677.db2.gz LXDVGSQAKFXWHU-UHFFFAOYSA-N -1 3 183.236 0.467 10 0 ACAEHM O=C([O-])C[C@H](F)CN1CCCC1 257898160 573913986 /nfs/dbraw/zinc/91/39/86/573913986.db2.gz OOAXKVPCOQEPRM-ZETCQYMHSA-N -1 3 175.203 0.895 10 0 ACAEHM CC(=O)[N-]C(=S)OC(C)C 238184885 573914745 /nfs/dbraw/zinc/91/47/45/573914745.db2.gz SAQPAQHSCZGPQQ-UHFFFAOYSA-N -1 3 161.226 0.832 10 0 ACAEHM Cc1ncc2n1C[C@@H](CC(=O)[O-])NC2 76636436 573914901 /nfs/dbraw/zinc/91/49/01/573914901.db2.gz IPIWPFZAEITHCC-SSDOTTSWSA-N -1 3 195.222 0.138 10 0 ACAEHM CC1(C)OC[C@H](c2cc(=O)[n-]cn2)O1 238184618 573915447 /nfs/dbraw/zinc/91/54/47/573915447.db2.gz NVAFYECOCCGGGE-SSDOTTSWSA-N -1 3 196.206 0.594 10 0 ACAEHM O=C([O-])[C@H]1C[C@H]1NCc1cccnc1 259236041 573915477 /nfs/dbraw/zinc/91/54/77/573915477.db2.gz LGVXRUWXBWRHMF-DTWKUNHWSA-N -1 3 192.218 0.644 10 0 ACAEHM CN1C[C@@H](C(F)(F)F)C[C@H]1C(=O)[O-] 257905391 573934664 /nfs/dbraw/zinc/93/46/64/573934664.db2.gz ZKZDAGQJOCQRIL-WHFBIAKZSA-N -1 3 197.156 0.954 10 0 ACAEHM CCCCN[C@@H](C)c1nnn[n-]1 44923341 573933956 /nfs/dbraw/zinc/93/39/56/573933956.db2.gz YZQLXCLAIRVSAQ-LURJTMIESA-N -1 3 169.232 0.650 10 0 ACAEHM CCN(CCN/C=C\C(=O)[O-])C1CC1 308465698 573934487 /nfs/dbraw/zinc/93/44/87/573934487.db2.gz GQJXXUISNFCNOC-WAYWQWQTSA-N -1 3 198.266 0.659 10 0 ACAEHM Cc1cc(CNC[C@@H](C)C(=O)[O-])on1 44991314 573937717 /nfs/dbraw/zinc/93/77/17/573937717.db2.gz PAMZKJXMRHLQQK-ZCFIWIBFSA-N -1 3 198.222 0.793 10 0 ACAEHM O=C([O-])[C@@H]1C[C@H]1NCc1ccncc1 259245655 573940495 /nfs/dbraw/zinc/94/04/95/573940495.db2.gz LZCVRBBSYAHPTF-RKDXNWHRSA-N -1 3 192.218 0.644 10 0 ACAEHM CCc1c(N)nc(C2(C)CC2)[n-]c1=O 87548700 573940794 /nfs/dbraw/zinc/94/07/94/573940794.db2.gz XKQGXGAFONNTNL-UHFFFAOYSA-N -1 3 193.250 0.966 10 0 ACAEHM COCc1cc(=O)[n-]c(C2(C)CC2)n1 87548748 573941089 /nfs/dbraw/zinc/94/10/89/573941089.db2.gz PUJCLTPVMBNGEY-UHFFFAOYSA-N -1 3 194.234 0.968 10 0 ACAEHM NCc1c(F)c([O-])cc2c1OCO2 258184331 573941244 /nfs/dbraw/zinc/94/12/44/573941244.db2.gz WVKNXKCHDIAWBC-UHFFFAOYSA-N -1 3 185.154 0.719 10 0 ACAEHM C[C@]1(c2nc(C=O)n[n-]2)CCCOC1 258186600 573946258 /nfs/dbraw/zinc/94/62/58/573946258.db2.gz VMBJPAXWFXLIHU-VIFPVBQESA-N -1 3 195.222 0.685 10 0 ACAEHM COc1c([O-])cc(C(=O)CN)cc1F 258185546 573946379 /nfs/dbraw/zinc/94/63/79/573946379.db2.gz RCTXHBPTLZBOJL-UHFFFAOYSA-N -1 3 199.181 0.681 10 0 ACAEHM O=C([O-])Cc1cnn([C@@H]2CCCN2)c1 257907749 573947747 /nfs/dbraw/zinc/94/77/47/573947747.db2.gz ZSWIGWKDZPYEQJ-MRVPVSSYSA-N -1 3 195.222 0.392 10 0 ACAEHM O=C([O-])[C@@H]1CNC2(CCCCC2)CO1 257914694 573948043 /nfs/dbraw/zinc/94/80/43/573948043.db2.gz XJJDAJQJLYXKRT-QMMMGPOBSA-N -1 3 199.250 0.762 10 0 ACAEHM [O-]c1cc(O)c(F)c(CNO)c1F 258186978 573952472 /nfs/dbraw/zinc/95/24/72/573952472.db2.gz XBJJCSSODGISIE-UHFFFAOYSA-N -1 3 191.133 0.855 10 0 ACAEHM CN(C)CCc1cnncc1C(=O)[O-] 257911285 573955921 /nfs/dbraw/zinc/95/59/21/573955921.db2.gz IXZHEQJTYNFXGA-UHFFFAOYSA-N -1 3 195.222 0.279 10 0 ACAEHM Cc1c(N)nc(CC2CC2)[n-]c1=O 87580471 573956086 /nfs/dbraw/zinc/95/60/86/573956086.db2.gz OQKACHLKGDMKKA-UHFFFAOYSA-N -1 3 179.223 0.613 10 0 ACAEHM CN[C@H](C)c1nnc(C(=O)[O-])o1 257912994 573963276 /nfs/dbraw/zinc/96/32/76/573963276.db2.gz ARCWBGCEHIDRII-GSVOUGTGSA-N -1 3 171.156 0.048 10 0 ACAEHM CCN1CCN([C@@H]2C[C@H]2C(=O)[O-])CC1 259251253 573963521 /nfs/dbraw/zinc/96/35/21/573963521.db2.gz PBKSDNKZCLODEF-RKDXNWHRSA-N -1 3 198.266 0.097 10 0 ACAEHM O=C(c1cnn[n-]1)C1CC1 87598398 573965540 /nfs/dbraw/zinc/96/55/40/573965540.db2.gz QTSMQHSTJIHNFO-UHFFFAOYSA-N -1 3 137.142 0.397 10 0 ACAEHM O=C(c1c[n-]nn1)C1CC1 87598398 573965545 /nfs/dbraw/zinc/96/55/45/573965545.db2.gz QTSMQHSTJIHNFO-UHFFFAOYSA-N -1 3 137.142 0.397 10 0 ACAEHM O=C(c1cn[n-]n1)C1CC1 87598398 573965557 /nfs/dbraw/zinc/96/55/57/573965557.db2.gz QTSMQHSTJIHNFO-UHFFFAOYSA-N -1 3 137.142 0.397 10 0 ACAEHM Nc1ncccc1C(=O)c1cnn[n-]1 87598708 573965714 /nfs/dbraw/zinc/96/57/14/573965714.db2.gz KZVNRLRROHCEIR-UHFFFAOYSA-N -1 3 189.178 0.013 10 0 ACAEHM Nc1ncccc1C(=O)c1c[n-]nn1 87598708 573965718 /nfs/dbraw/zinc/96/57/18/573965718.db2.gz KZVNRLRROHCEIR-UHFFFAOYSA-N -1 3 189.178 0.013 10 0 ACAEHM Nc1ncccc1C(=O)c1cn[n-]n1 87598708 573965723 /nfs/dbraw/zinc/96/57/23/573965723.db2.gz KZVNRLRROHCEIR-UHFFFAOYSA-N -1 3 189.178 0.013 10 0 ACAEHM Cc1ccncc1C(=O)c1cnn[n-]1 87598619 573965822 /nfs/dbraw/zinc/96/58/22/573965822.db2.gz DUBFISQXTPFUET-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM Cc1ccncc1C(=O)c1c[n-]nn1 87598619 573965825 /nfs/dbraw/zinc/96/58/25/573965825.db2.gz DUBFISQXTPFUET-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM Cc1ccncc1C(=O)c1cn[n-]n1 87598619 573965830 /nfs/dbraw/zinc/96/58/30/573965830.db2.gz DUBFISQXTPFUET-UHFFFAOYSA-N -1 3 188.190 0.739 10 0 ACAEHM O=C([O-])C1(NC2CCCCC2)COC1 87597792 573966278 /nfs/dbraw/zinc/96/62/78/573966278.db2.gz OYFFQOHADDRXLA-UHFFFAOYSA-N -1 3 199.250 0.762 10 0 ACAEHM CCC(CC)=C1[N-]C(=O)C(=O)O1 238221197 573977025 /nfs/dbraw/zinc/97/70/25/573977025.db2.gz YOAZXKXHILHKFO-UHFFFAOYSA-N -1 3 169.180 0.691 10 0 ACAEHM C[C@@H](O)c1cnc(-c2cn[n-]n2)s1 87601362 573976533 /nfs/dbraw/zinc/97/65/33/573976533.db2.gz XXLJAAWFSQQYOR-SCSAIBSYSA-N -1 3 196.235 0.982 10 0 ACAEHM CC[C@H](C)OC[C@H](N)C(=O)[O-] 45545358 573984122 /nfs/dbraw/zinc/98/41/22/573984122.db2.gz FFOSVGRMYCRXRE-WDSKDSINSA-N -1 3 161.201 0.213 10 0 ACAEHM CCCCC(=O)[N-]C(=N)NC#N 238224597 573984482 /nfs/dbraw/zinc/98/44/82/573984482.db2.gz CIVYMUIMWQBSLO-UHFFFAOYSA-N -1 3 168.200 0.298 10 0 ACAEHM CC/C(=C/CN(C)C)C(=O)[O-] 82079812 573985482 /nfs/dbraw/zinc/98/54/82/573985482.db2.gz MOKGTWIOFPWPSS-ALCCZGGFSA-N -1 3 157.213 0.969 10 0 ACAEHM CC[C@@H](C)OC[C@H](N)C(=O)[O-] 45545356 573985530 /nfs/dbraw/zinc/98/55/30/573985530.db2.gz FFOSVGRMYCRXRE-RITPCOANSA-N -1 3 161.201 0.213 10 0 ACAEHM CC1(NC(=O)c2c[n-]nn2)CCCC1 82238221 573990969 /nfs/dbraw/zinc/99/09/69/573990969.db2.gz NRSNGMYTFOCYLB-UHFFFAOYSA-N -1 3 194.238 0.867 10 0 ACAEHM CC1(NC(=O)c2cnn[n-]2)CCCC1 82238221 573990975 /nfs/dbraw/zinc/99/09/75/573990975.db2.gz NRSNGMYTFOCYLB-UHFFFAOYSA-N -1 3 194.238 0.867 10 0 ACAEHM CC1(NC(=O)c2cn[n-]n2)CCCC1 82238221 573990976 /nfs/dbraw/zinc/99/09/76/573990976.db2.gz NRSNGMYTFOCYLB-UHFFFAOYSA-N -1 3 194.238 0.867 10 0 ACAEHM CCCC(=O)[N-]C1=NC(=O)CS1 238232743 573991088 /nfs/dbraw/zinc/99/10/88/573991088.db2.gz QPTGWTMEIYSOPO-UHFFFAOYSA-N -1 3 186.236 0.532 10 0 ACAEHM C[C@@H](O)[C@H](N)c1cnccc1C(=O)[O-] 104473116 573995950 /nfs/dbraw/zinc/99/59/50/573995950.db2.gz BPADEHSPCPEQQE-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@H](N)c1cc(C(=O)[O-])ccn1 104474971 573995327 /nfs/dbraw/zinc/99/53/27/573995327.db2.gz CUWZOFPHDZLLDC-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1cccc(C(=O)[O-])n1 104474113 573995600 /nfs/dbraw/zinc/99/56/00/573995600.db2.gz JUXAPJBDFLAUBI-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM CCCOC(=S)[N-]NC(N)=S 238235131 573995615 /nfs/dbraw/zinc/99/56/15/573995615.db2.gz KVBMYDPOHQQDOM-UHFFFAOYSA-N -1 3 193.297 0.036 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1ccc(C(=O)[O-])cn1 104474085 573995619 /nfs/dbraw/zinc/99/56/19/573995619.db2.gz IWQQSTRRTMXMCU-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@H](O)[C@H](N)c1ccncc1C(=O)[O-] 104473119 573995719 /nfs/dbraw/zinc/99/57/19/573995719.db2.gz RBDRCZADFOMQML-XNCJUZBTSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1ccncc1C(=O)[O-] 104478140 574001021 /nfs/dbraw/zinc/00/10/21/574001021.db2.gz RBDRCZADFOMQML-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1[nH]c(=O)ccc1[C@](C)(N)C(=O)[O-] 104475775 574001036 /nfs/dbraw/zinc/00/10/36/574001036.db2.gz FSURANBECYALJF-VIFPVBQESA-N -1 3 196.206 0.354 10 0 ACAEHM C[C@@H](O)[C@@H](N)c1ccnc(C(=O)[O-])c1 104478160 574001156 /nfs/dbraw/zinc/00/11/56/574001156.db2.gz ODVOTCXBEUIQFO-SVGQVSJJSA-N -1 3 196.206 0.160 10 0 ACAEHM C[C@@H](O)[C@H](N)c1cncc(C(=O)[O-])c1 104475790 574001185 /nfs/dbraw/zinc/00/11/85/574001185.db2.gz GOCDUHSVRJOXKK-XRGYYRRGSA-N -1 3 196.206 0.160 10 0 ACAEHM Cc1ccc([C@](C)(N)C(=O)[O-])cc1O 104479412 574001255 /nfs/dbraw/zinc/00/12/55/574001255.db2.gz NHOIFUNBBRGJFJ-JTQLQIEISA-N -1 3 195.218 0.959 10 0 ACAEHM C[C@](N)(CC(=O)[O-])c1ncccc1N 104477105 574001265 /nfs/dbraw/zinc/00/12/65/574001265.db2.gz WFFCHONXALYHBS-VIFPVBQESA-N -1 3 195.222 0.312 10 0 ACAEHM Cc1cnc(N)c([C@@H](N)CC(=O)[O-])c1 104479442 574001315 /nfs/dbraw/zinc/00/13/15/574001315.db2.gz OWCPEYCFLLZPEE-ZETCQYMHSA-N -1 3 195.222 0.447 10 0 ACAEHM Cc1ccc(O)cc1[C@](C)(N)C(=O)[O-] 104477699 574001349 /nfs/dbraw/zinc/00/13/49/574001349.db2.gz YCMQLFIGMCILSD-JTQLQIEISA-N -1 3 195.218 0.959 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(N)c(O)c1 104481896 574001393 /nfs/dbraw/zinc/00/13/93/574001393.db2.gz GFAAXSWMXPASIX-SECBINFHSA-N -1 3 196.206 0.233 10 0 ACAEHM Cc1[nH]c(=O)ccc1[C@@](C)(N)C(=O)[O-] 104475778 574001407 /nfs/dbraw/zinc/00/14/07/574001407.db2.gz FSURANBECYALJF-SECBINFHSA-N -1 3 196.206 0.354 10 0 ACAEHM Cc1cc(N)ncc1[C@@](C)(N)C(=O)[O-] 104477794 574001434 /nfs/dbraw/zinc/00/14/34/574001434.db2.gz FNBLLCJZMFVPQP-SECBINFHSA-N -1 3 195.222 0.231 10 0 ACAEHM Cc1ccnc([C@@H](N)CN)c1C(=O)[O-] 104482979 574001456 /nfs/dbraw/zinc/00/14/56/574001456.db2.gz UVQDRLXQHYZJBB-LURJTMIESA-N -1 3 195.222 0.047 10 0 ACAEHM COc1cc(C)c([C@@H](N)C(=O)[O-])cn1 104478824 574001535 /nfs/dbraw/zinc/00/15/35/574001535.db2.gz NAGXTXNIAYYNIS-MRVPVSSYSA-N -1 3 196.206 0.483 10 0 ACAEHM C[C@@]([NH3+])(CC(=O)[O-])c1cncc([O-])c1 104477396 574001615 /nfs/dbraw/zinc/00/16/15/574001615.db2.gz VQTZYIYDUCCIOG-SECBINFHSA-N -1 3 196.206 0.436 10 0 ACAEHM C[C@H](O)[C@@H](N)c1cccc(C(=O)[O-])c1 104476343 574001648 /nfs/dbraw/zinc/00/16/48/574001648.db2.gz MVRZQNTVBPQDDA-IMTBSYHQSA-N -1 3 195.218 0.765 10 0 ACAEHM O=C(Nc1cnoc1)c1cnn[n-]1 82303856 574005414 /nfs/dbraw/zinc/00/54/14/574005414.db2.gz UEOQCZVHIDNJMS-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM O=C(Nc1cnoc1)c1c[n-]nn1 82303856 574005418 /nfs/dbraw/zinc/00/54/18/574005418.db2.gz UEOQCZVHIDNJMS-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM O=C([N-]c1cnoc1)c1cn[nH]n1 82303856 574005421 /nfs/dbraw/zinc/00/54/21/574005421.db2.gz UEOQCZVHIDNJMS-UHFFFAOYSA-N -1 3 179.139 0.045 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(F)cc1N 104488944 574005628 /nfs/dbraw/zinc/00/56/28/574005628.db2.gz GAYWYHIHSOBQKO-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM CCNCc1cn(CC)c(C(=O)[O-])n1 258200818 574005735 /nfs/dbraw/zinc/00/57/35/574005735.db2.gz ODNIABQCMWLFLG-UHFFFAOYSA-N -1 3 197.238 0.711 10 0 ACAEHM N[C@@H](C(=O)[O-])c1ccc(F)c(CO)c1 104489061 574005782 /nfs/dbraw/zinc/00/57/82/574005782.db2.gz WCJVRZBHFBPWGI-MRVPVSSYSA-N -1 3 199.181 0.402 10 0 ACAEHM O=C(c1cnc[n-]c1=O)N1CCCC1 82300787 574005825 /nfs/dbraw/zinc/00/58/25/574005825.db2.gz JCQRUYBZXGRQLI-UHFFFAOYSA-N -1 3 193.206 0.006 10 0 ACAEHM CC(C)(C)NC(=O)c1cnc[n-]c1=O 82317267 574005890 /nfs/dbraw/zinc/00/58/90/574005890.db2.gz XBTYJQHTNMJKIO-UHFFFAOYSA-N -1 3 195.222 0.298 10 0 ACAEHM CC[C@H](C)NC(=O)c1cnc[n-]c1=O 82300479 574005968 /nfs/dbraw/zinc/00/59/68/574005968.db2.gz DYOSRJIACGEWLY-LURJTMIESA-N -1 3 195.222 0.298 10 0 ACAEHM N[C@H](C(=O)[O-])c1cncc(Cl)c1 104489609 574007976 /nfs/dbraw/zinc/00/79/76/574007976.db2.gz FQNWGIHQNRICCI-LURJTMIESA-N -1 3 186.598 0.819 10 0 ACAEHM Nc1cccc(F)c1[C@@H](N)CC(=O)[O-] 104493708 574008010 /nfs/dbraw/zinc/00/80/10/574008010.db2.gz VOZFWXAMYJCBGW-ZETCQYMHSA-N -1 3 198.197 0.882 10 0 ACAEHM O=C1C=C([O-])[C@@H]2C[C@H]12 111338597 574008078 /nfs/dbraw/zinc/00/80/78/574008078.db2.gz WKUPQDDOIJNLLX-ZXZARUISSA-N -1 3 110.112 0.164 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cncc(Cl)c1 104489615 574007566 /nfs/dbraw/zinc/00/75/66/574007566.db2.gz FQNWGIHQNRICCI-ZCFIWIBFSA-N -1 3 186.598 0.819 10 0 ACAEHM CCNC(=O)[N-]C(=O)OCC 238239901 574007635 /nfs/dbraw/zinc/00/76/35/574007635.db2.gz KMNSYWASBYLXOF-UHFFFAOYSA-N -1 3 160.173 0.462 10 0 ACAEHM C[C@@](N)(CC(=O)[O-])c1ncccc1F 104490705 574007852 /nfs/dbraw/zinc/00/78/52/574007852.db2.gz FJTXYESOSVYNMW-SECBINFHSA-N -1 3 198.197 0.869 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cnccc1Cl 104489603 574008677 /nfs/dbraw/zinc/00/86/77/574008677.db2.gz SCHUWPDLIMVMFY-ZCFIWIBFSA-N -1 3 186.598 0.819 10 0 ACAEHM N[C@@H](C(=O)[O-])c1cccnc1Cl 104489586 574008219 /nfs/dbraw/zinc/00/82/19/574008219.db2.gz BDNXTEPTRCZNFF-RXMQYKEDSA-N -1 3 186.598 0.819 10 0 ACAEHM C[C@](N)(C(=O)[O-])c1ccc(F)c(N)c1 104492315 574008291 /nfs/dbraw/zinc/00/82/91/574008291.db2.gz XAOPOEBSKCKGFF-SECBINFHSA-N -1 3 198.197 0.666 10 0 ACAEHM N[C@H]1COc2cc(F)c(C(=O)[O-])cc21 104491988 574008338 /nfs/dbraw/zinc/00/83/38/574008338.db2.gz JDSGGYKFQVNTIJ-ZETCQYMHSA-N -1 3 197.165 0.916 10 0 ACAEHM COc1cc(CON)c(F)cc1[O-] 258203151 574008357 /nfs/dbraw/zinc/00/83/57/574008357.db2.gz YOXGQEGTTMYFIQ-UHFFFAOYSA-N -1 3 187.170 0.930 10 0 ACAEHM N[C@H]1COc2cc(C(=O)[O-])cc(F)c21 104490328 574008360 /nfs/dbraw/zinc/00/83/60/574008360.db2.gz CWSDVVNASCRCCL-LURJTMIESA-N -1 3 197.165 0.916 10 0 ACAEHM CN1CC[C@@H](C(=O)CCC(=O)[O-])C1 259271631 574008378 /nfs/dbraw/zinc/00/83/78/574008378.db2.gz UGWAABLOGCLYDW-SSDOTTSWSA-N -1 3 185.223 0.372 10 0 ACAEHM CS(=O)(=O)[N-][C@@H]1CCCO[C@@H]1F 585384215 574018631 /nfs/dbraw/zinc/01/86/31/574018631.db2.gz MGGCTZQXDSQDPM-RITPCOANSA-N -1 3 197.231 0.010 10 0 ACAEHM CS(=O)(=O)[N-][C@@H]1CCCO[C@H]1F 585384214 574018662 /nfs/dbraw/zinc/01/86/62/574018662.db2.gz MGGCTZQXDSQDPM-PHDIDXHHSA-N -1 3 197.231 0.010 10 0 ACAEHM COC(=O)c1c([O-])[nH]c(C)c(C)c1=O 104505414 574018883 /nfs/dbraw/zinc/01/88/83/574018883.db2.gz UQARXJVDXORJNV-UHFFFAOYSA-N -1 3 197.190 0.484 10 0 in-vitro ACAEHM COC(=O)c1c([O-])c(C)c(C)[nH]c1=O 104505414 574018887 /nfs/dbraw/zinc/01/88/87/574018887.db2.gz UQARXJVDXORJNV-UHFFFAOYSA-N -1 3 197.190 0.484 10 0 in-vitro ACAEHM N[C@H](CC(=O)[O-])C(=O)C1CCC1 259274091 574018909 /nfs/dbraw/zinc/01/89/09/574018909.db2.gz ULUPAQHVZYNZHZ-ZCFIWIBFSA-N -1 3 171.196 0.158 10 0 ACAEHM Nc1cc(=O)[n-]c([C@H]2CCCS2)n1 87700494 574018920 /nfs/dbraw/zinc/01/89/20/574018920.db2.gz XAWNMZSFLOVEOZ-RXMQYKEDSA-N -1 3 197.263 0.920 10 0 ACAEHM NC[C@H](N)c1c(F)cccc1C(=O)[O-] 104504053 574020480 /nfs/dbraw/zinc/02/04/80/574020480.db2.gz VRDAVGVFXQZESJ-ZETCQYMHSA-N -1 3 198.197 0.482 10 0 ACAEHM C[C@@](N)(C(=O)[O-])c1ccc[nH]c1=S 104504795 574020984 /nfs/dbraw/zinc/02/09/84/574020984.db2.gz BZGCXFLBEIUXJA-QMMMGPOBSA-N -1 3 198.247 0.629 10 0 ACAEHM Cc1cncc([C@](C)(N)C(=O)[O-])c1 104512850 574023717 /nfs/dbraw/zinc/02/37/17/574023717.db2.gz COZOOBDWPRQHPJ-VIFPVBQESA-N -1 3 180.207 0.649 10 0 ACAEHM CCN[C@H](C(=O)[O-])c1cn(C)nc1C 128159088 574023834 /nfs/dbraw/zinc/02/38/34/574023834.db2.gz FBTFIZCTRDSHPT-QMMMGPOBSA-N -1 3 197.238 0.464 10 0 ACAEHM [O-]c1cccn2cc(CO)nc12 258468891 574032527 /nfs/dbraw/zinc/03/25/27/574032527.db2.gz HWCGGJAKCXZRRT-UHFFFAOYSA-N -1 3 164.164 0.532 10 0 ACAEHM C[C@H](N[C@H](C)C(=O)[O-])c1cc[nH]n1 49358202 574034579 /nfs/dbraw/zinc/03/45/79/574034579.db2.gz KEZLURGQKPSSIL-NTSWFWBYSA-N -1 3 183.211 0.533 10 0 ACAEHM C[C@H](N[C@H](C)c1cc[nH]n1)C(=O)[O-] 49358199 574034711 /nfs/dbraw/zinc/03/47/11/574034711.db2.gz KEZLURGQKPSSIL-RITPCOANSA-N -1 3 183.211 0.533 10 0 ACAEHM O=c1[n-][nH]c(=S)n1[C@@H]1CCOC1 87789409 574034746 /nfs/dbraw/zinc/03/47/46/574034746.db2.gz JLECGBGWHCXTQO-SCSAIBSYSA-N -1 3 187.224 0.195 10 0 ACAEHM [O-][C@H](F)C(F)(F)CF 112967300 574044971 /nfs/dbraw/zinc/04/49/71/574044971.db2.gz AOWVOSYMBLPOKE-REOHCLBHSA-N -1 3 132.056 0.879 10 0 ACAEHM C/C=C/COc1[n-]c(=NN)ncc1F 87886389 574048651 /nfs/dbraw/zinc/04/86/51/574048651.db2.gz MWWPXCGGLZJBHY-NSCUHMNNSA-N -1 3 198.201 0.856 10 0 ACAEHM C/C=C/COc1nc(=NN)[n-]cc1F 87886389 574048652 /nfs/dbraw/zinc/04/86/52/574048652.db2.gz MWWPXCGGLZJBHY-NSCUHMNNSA-N -1 3 198.201 0.856 10 0 ACAEHM C/C=C/COc1ccnc(=NN)[n-]1 87886363 574048668 /nfs/dbraw/zinc/04/86/68/574048668.db2.gz LPYKMAJMNRDLIT-NSCUHMNNSA-N -1 3 180.211 0.717 10 0 ACAEHM NN=c1ncc(F)c(OC2CCC2)[n-]1 87886645 574048711 /nfs/dbraw/zinc/04/87/11/574048711.db2.gz ZDUUPJIECSFKOS-UHFFFAOYSA-N -1 3 198.201 0.833 10 0 ACAEHM NN=c1nc(OC2CCC2)c(F)c[n-]1 87886645 574048712 /nfs/dbraw/zinc/04/87/12/574048712.db2.gz ZDUUPJIECSFKOS-UHFFFAOYSA-N -1 3 198.201 0.833 10 0 ACAEHM CSc1[n-]c(=NN)ncc1F 87892506 574048759 /nfs/dbraw/zinc/04/87/59/574048759.db2.gz QMTOSLFFLDVEKB-UHFFFAOYSA-N -1 3 174.204 0.623 10 0 ACAEHM CSc1nc(=NN)[n-]cc1F 87892506 574048760 /nfs/dbraw/zinc/04/87/60/574048760.db2.gz QMTOSLFFLDVEKB-UHFFFAOYSA-N -1 3 174.204 0.623 10 0 ACAEHM CC[C@@H](C)Oc1cc[n-]c(=NN)n1 87880338 574048203 /nfs/dbraw/zinc/04/82/03/574048203.db2.gz JRYDDYDIJMWLAA-ZCFIWIBFSA-N -1 3 182.227 0.940 10 0 ACAEHM CC(C)c1c(NN)nc[n-]c1=O 87879866 574048281 /nfs/dbraw/zinc/04/82/81/574048281.db2.gz OPUPXNAKWZBOQL-UHFFFAOYSA-N -1 3 168.200 0.179 10 0 ACAEHM CC[C@H](C)Oc1cc[n-]c(=NN)n1 87880340 574048288 /nfs/dbraw/zinc/04/82/88/574048288.db2.gz JRYDDYDIJMWLAA-LURJTMIESA-N -1 3 182.227 0.940 10 0 ACAEHM NN=c1nc(OCC2CC2)cc[n-]1 87879582 574048309 /nfs/dbraw/zinc/04/83/09/574048309.db2.gz SLUIHVSGWNBGAV-UHFFFAOYSA-N -1 3 180.211 0.551 10 0 ACAEHM CCCOc1[n-]c(=NN)ncc1F 87880019 574048478 /nfs/dbraw/zinc/04/84/78/574048478.db2.gz PRCHFTJWQRWPDJ-UHFFFAOYSA-N -1 3 186.190 0.690 10 0 ACAEHM CCCOc1nc(=NN)[n-]cc1F 87880019 574048479 /nfs/dbraw/zinc/04/84/79/574048479.db2.gz PRCHFTJWQRWPDJ-UHFFFAOYSA-N -1 3 186.190 0.690 10 0 ACAEHM CCOc1[n-]c(=NN)ncc1F 87877786 574048496 /nfs/dbraw/zinc/04/84/96/574048496.db2.gz DIVQQQWREXDSGM-UHFFFAOYSA-N -1 3 172.163 0.300 10 0 ACAEHM CCOc1nc(=NN)[n-]cc1F 87877786 574048497 /nfs/dbraw/zinc/04/84/97/574048497.db2.gz DIVQQQWREXDSGM-UHFFFAOYSA-N -1 3 172.163 0.300 10 0 ACAEHM CCCc1c(NN)nc[n-]c1=O 87879872 574048570 /nfs/dbraw/zinc/04/85/70/574048570.db2.gz KAWQBLDKURUSFJ-UHFFFAOYSA-N -1 3 168.200 0.008 10 0 ACAEHM CCSc1ccnc(=NN)[n-]1 87889766 574048582 /nfs/dbraw/zinc/04/85/82/574048582.db2.gz HQBMIWHZTQPZBA-UHFFFAOYSA-N -1 3 170.241 0.874 10 0 ACAEHM CC(C)COc1cc[n-]c(=NN)n1 87878232 574048590 /nfs/dbraw/zinc/04/85/90/574048590.db2.gz YUPORONSJBKFPJ-UHFFFAOYSA-N -1 3 182.227 0.797 10 0 ACAEHM NN=c1nc(OC2CCC2)cc[n-]1 87886632 574048594 /nfs/dbraw/zinc/04/85/94/574048594.db2.gz MJUMRELMUFDTKI-UHFFFAOYSA-N -1 3 180.211 0.694 10 0 ACAEHM CCC[C@@H](N)c1nc(=O)o[n-]1 82563940 520726971 /nfs/dbraw/zinc/72/69/71/520726971.db2.gz IMFNEHXIZCEDSD-SCSAIBSYSA-N -1 3 157.173 0.575 10 0 ACAEHM O=c1cc(N[C@@H]2CCC[C@H]2O)nc[n-]1 306247359 629689809 /nfs/dbraw/zinc/68/98/09/629689809.db2.gz FDBNOCMQKDHVCZ-RNFRBKRXSA-N -1 3 195.222 0.508 10 0 ACAEHM CO[N-]C(=O)CC1(C)CC1 306276654 629691768 /nfs/dbraw/zinc/69/17/68/629691768.db2.gz FDTMPVBSDKNVKI-UHFFFAOYSA-N -1 3 143.186 0.854 10 0 ACAEHM FC1(F)CC(c2nnn[n-]2)C1 95122954 629711941 /nfs/dbraw/zinc/71/19/41/629711941.db2.gz YGQHWZKBYKTQHQ-UHFFFAOYSA-N -1 3 160.127 0.712 10 0 ACAEHM FC1(F)CC(c2nn[n-]n2)C1 95122954 629711948 /nfs/dbraw/zinc/71/19/48/629711948.db2.gz YGQHWZKBYKTQHQ-UHFFFAOYSA-N -1 3 160.127 0.712 10 0 ACAEHM CCCO[N-]C(=O)C[C@@H](C)OC 844084129 629729711 /nfs/dbraw/zinc/72/97/11/629729711.db2.gz CJACHEMWSUBWDX-SSDOTTSWSA-N -1 3 175.228 0.869 10 0 ACAEHM CCCO[N-]C(=O)C[C@H](C)OC 844084130 629729995 /nfs/dbraw/zinc/72/99/95/629729995.db2.gz CJACHEMWSUBWDX-ZETCQYMHSA-N -1 3 175.228 0.869 10 0 ACAEHM CCO[N-]C(=O)C1=COCCC1 307058579 629738954 /nfs/dbraw/zinc/73/89/54/629738954.db2.gz BPISMKJDSBKVBM-UHFFFAOYSA-N -1 3 171.196 0.748 10 0 ACAEHM CO[N-]C(=O)CCC(F)F 307213836 629754805 /nfs/dbraw/zinc/75/48/05/629754805.db2.gz YRMTZLWEIINRFB-UHFFFAOYSA-N -1 3 153.128 0.709 10 0 ACAEHM CO[N-]C(=O)C1=COCCC1 307358435 629762993 /nfs/dbraw/zinc/76/29/93/629762993.db2.gz YMAWAFVTRCZPTJ-UHFFFAOYSA-N -1 3 157.169 0.358 10 0 ACAEHM CO[N-]C(=O)C[C@@H](O)C(C)C 307755118 629810789 /nfs/dbraw/zinc/81/07/89/629810789.db2.gz CMCJWSHJELSQFT-ZCFIWIBFSA-N -1 3 161.201 0.071 10 0 ACAEHM CO[N-]C(=O)Cc1ccoc1 307748844 629811749 /nfs/dbraw/zinc/81/17/49/629811749.db2.gz DIVSOJANEUEDHR-UHFFFAOYSA-N -1 3 155.153 0.500 10 0 ACAEHM CCOc1nnc(NC(=O)C(C)C)[n-]1 162053555 629899562 /nfs/dbraw/zinc/89/95/62/629899562.db2.gz TYXFNBQXVRDINC-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM CCOc1nc(NC(=O)C(C)C)n[n-]1 162053555 629899563 /nfs/dbraw/zinc/89/95/63/629899563.db2.gz TYXFNBQXVRDINC-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM CCOc1n[n-]c(NC(=O)C(C)C)n1 162053555 629899567 /nfs/dbraw/zinc/89/95/67/629899567.db2.gz TYXFNBQXVRDINC-UHFFFAOYSA-N -1 3 198.226 0.798 10 0 ACAEHM COCC(=O)C(C)=C([O-])C(F)(F)F 702913211 629955403 /nfs/dbraw/zinc/95/54/03/629955403.db2.gz VEGRWBJMZSYVPR-BYPYZUCNSA-N -1 3 198.140 0.969 10 0 ACAEHM COCC([O-])=C(C)C(=O)C(F)(F)F 702913211 629955410 /nfs/dbraw/zinc/95/54/10/629955410.db2.gz VEGRWBJMZSYVPR-BYPYZUCNSA-N -1 3 198.140 0.969 10 0 ACAEHM COCC(=O)C(C)=C([O-])C(F)(F)F 702913212 629956804 /nfs/dbraw/zinc/95/68/04/629956804.db2.gz VEGRWBJMZSYVPR-SCSAIBSYSA-N -1 3 198.140 0.969 10 0 ACAEHM COCC([O-])=C(C)C(=O)C(F)(F)F 702913212 629956808 /nfs/dbraw/zinc/95/68/08/629956808.db2.gz VEGRWBJMZSYVPR-SCSAIBSYSA-N -1 3 198.140 0.969 10 0 ACAEHM CCC[C@H](N)c1nc(=O)o[n-]1 82563939 521121333 /nfs/dbraw/zinc/12/13/33/521121333.db2.gz IMFNEHXIZCEDSD-BYPYZUCNSA-N -1 3 157.173 0.575 10 0 ACAEHM CC[C@H](N)c1nc(=O)o[n-]1 82563937 522349372 /nfs/dbraw/zinc/34/93/72/522349372.db2.gz OBKQCCJIQFYTIU-VKHMYHEASA-N -1 3 143.146 0.185 10 0 ACAEHM CC[C@@H](N)c1nc(=O)o[n-]1 82563938 522657921 /nfs/dbraw/zinc/65/79/21/522657921.db2.gz OBKQCCJIQFYTIU-GSVOUGTGSA-N -1 3 143.146 0.185 10 0 ACAEHM O=c1cc(N[C@H]2CCC[C@@H]2O)nc[n-]1 306247357 630089262 /nfs/dbraw/zinc/08/92/62/630089262.db2.gz FDBNOCMQKDHVCZ-BQBZGAKWSA-N -1 3 195.222 0.508 10 0 ACAEHM Cn1cnnc1[N-]C(=O)C(F)(F)F 306279014 630093901 /nfs/dbraw/zinc/09/39/01/630093901.db2.gz HAQDKFLYYLCGSM-UHFFFAOYSA-N -1 3 194.116 0.316 10 0 ACAEHM Cc1[n-]n(CC2CC2)c(=O)c1F 306440573 630110513 /nfs/dbraw/zinc/11/05/13/630110513.db2.gz IBVRGMZJDOCESR-SSDOTTSWSA-N -1 3 170.187 0.953 10 0 ACAEHM Cc1[n-]n(CC2CC2)c(=O)c1F 306440578 630111535 /nfs/dbraw/zinc/11/15/35/630111535.db2.gz IBVRGMZJDOCESR-ZETCQYMHSA-N -1 3 170.187 0.953 10 0 ACAEHM Cc1cc(=O)[n-]c(Cn2ccnc2)n1 306832332 630133882 /nfs/dbraw/zinc/13/38/82/630133882.db2.gz OAEKXHWUNIOKNL-UHFFFAOYSA-N -1 3 190.206 0.735 10 0 ACAEHM CO[N-]C(=O)[C@H]1CCCCN1C 307572589 630171781 /nfs/dbraw/zinc/17/17/81/630171781.db2.gz FQKYVIJTTGSBNL-SSDOTTSWSA-N -1 3 172.228 0.148 10 0 ACAEHM CO[N-]C(=O)[C@@H]1CCCCN1C 307572591 630172918 /nfs/dbraw/zinc/17/29/18/630172918.db2.gz FQKYVIJTTGSBNL-ZETCQYMHSA-N -1 3 172.228 0.148 10 0 ACAEHM O=c1cc(N[C@H]2CCCOC2)nc[n-]1 165263395 630193486 /nfs/dbraw/zinc/19/34/86/630193486.db2.gz JNNOXMNCAXJKTP-ZETCQYMHSA-N -1 3 195.222 0.361 10 0 ACAEHM C[C@H]1OCC[C@H]1Nc1cc(=O)[n-]cn1 165320925 630199314 /nfs/dbraw/zinc/19/93/14/630199314.db2.gz WLQSXMORZKDWBA-RNFRBKRXSA-N -1 3 195.222 0.359 10 0 ACAEHM CC=CC(=O)Nc1nnc(OC)[n-]1 308070537 630206920 /nfs/dbraw/zinc/20/69/20/630206920.db2.gz PQHMUQOZZDKXTF-ARJAWSKDSA-N -1 3 182.183 0.328 10 0 ACAEHM C/C=C\C(=O)Nc1n[n-]c(OC)n1 308070537 630206925 /nfs/dbraw/zinc/20/69/25/630206925.db2.gz PQHMUQOZZDKXTF-ARJAWSKDSA-N -1 3 182.183 0.328 10 0 ACAEHM CC=CC(=O)Nc1nc(OC)n[n-]1 308070537 630206934 /nfs/dbraw/zinc/20/69/34/630206934.db2.gz PQHMUQOZZDKXTF-ARJAWSKDSA-N -1 3 182.183 0.328 10 0 ACAEHM Cn1c(=O)cc([O-])c2ccc(N)cc21 106605526 524032135 /nfs/dbraw/zinc/03/21/35/524032135.db2.gz WPWGXLDAKNXMRI-UHFFFAOYSA-N -1 3 190.202 0.818 10 0 ACAEHM CO[N-]C(=O)C1(C2CC2)CC1 895621853 630218754 /nfs/dbraw/zinc/21/87/54/630218754.db2.gz BQBRCUUERVBMEM-UHFFFAOYSA-N -1 3 155.197 0.854 10 0 ACAEHM CCCC(=O)Nc1nnc(OCC)[n-]1 162043370 630746619 /nfs/dbraw/zinc/74/66/19/630746619.db2.gz RJCVKPXXJJZHIU-UHFFFAOYSA-N -1 3 198.226 0.942 10 0 ACAEHM CCCC(=O)Nc1n[n-]c(OCC)n1 162043370 630746623 /nfs/dbraw/zinc/74/66/23/630746623.db2.gz RJCVKPXXJJZHIU-UHFFFAOYSA-N -1 3 198.226 0.942 10 0 ACAEHM CCCC(=O)Nc1nc(OCC)n[n-]1 162043370 630746625 /nfs/dbraw/zinc/74/66/25/630746625.db2.gz RJCVKPXXJJZHIU-UHFFFAOYSA-N -1 3 198.226 0.942 10 0 ACAEHM CC(C)(O)CO[N-]C(=O)CCF 907793971 630754430 /nfs/dbraw/zinc/75/44/30/630754430.db2.gz GNBUZSOHKTWQQE-UHFFFAOYSA-N -1 3 179.191 0.165 10 0 ACAEHM CSCCO[N-]C(=O)CCF 907894606 630756829 /nfs/dbraw/zinc/75/68/29/630756829.db2.gz HHZSRSLDFXGKRL-UHFFFAOYSA-N -1 3 181.232 0.757 10 0 ACAEHM CC(C)OCCO[N-]C(=O)CCF 908328173 630764209 /nfs/dbraw/zinc/76/42/09/630764209.db2.gz MNYBJKXLADHFTC-UHFFFAOYSA-N -1 3 193.218 0.819 10 0 ACAEHM COCCCO[N-]C(=O)CCF 908183043 630764609 /nfs/dbraw/zinc/76/46/09/630764609.db2.gz UOAJRXKRHXCOLO-UHFFFAOYSA-N -1 3 179.191 0.430 10 0 ACAEHM O=C(CC1COC1)[N-]OCC1CC1 908382075 630767135 /nfs/dbraw/zinc/76/71/35/630767135.db2.gz FWEDZEORHQHQHO-UHFFFAOYSA-N -1 3 185.223 0.481 10 0 ACAEHM O=C(CCF)[N-]OCC1CC1 908383649 630767487 /nfs/dbraw/zinc/76/74/87/630767487.db2.gz RULQEAHTAHWQNO-UHFFFAOYSA-N -1 3 161.176 0.804 10 0 ACAEHM CC(C)O[N-]C(=O)CCF 908570825 630771505 /nfs/dbraw/zinc/77/15/05/630771505.db2.gz VWDNIKRVNSFONI-UHFFFAOYSA-N -1 3 149.165 0.802 10 0 ACAEHM O=C(CCF)[N-]OC1CCC1 908569507 630772553 /nfs/dbraw/zinc/77/25/53/630772553.db2.gz RZMYRGUGZHXHJJ-UHFFFAOYSA-N -1 3 161.176 0.946 10 0 ACAEHM CC(C)O[N-]C(=O)CC1COC1 908568910 630773553 /nfs/dbraw/zinc/77/35/53/630773553.db2.gz BMGXWCWWDCWUBP-UHFFFAOYSA-N -1 3 173.212 0.479 10 0 ACAEHM CC(C)(CO)O[N-]C(=O)CCF 908574829 630773999 /nfs/dbraw/zinc/77/39/99/630773999.db2.gz HDFPMGNLVYPBPC-UHFFFAOYSA-N -1 3 179.191 0.165 10 0 ACAEHM CCC1(CC(=O)[N-]OC)COC1 929851663 630774889 /nfs/dbraw/zinc/77/48/89/630774889.db2.gz AKAMYPZCSCDUBF-UHFFFAOYSA-N -1 3 173.212 0.481 10 0 ACAEHM CC(C)[C@@H](CO)O[N-]C(=O)CCF 909052307 630782564 /nfs/dbraw/zinc/78/25/64/630782564.db2.gz ADWONGOYSQKQQP-SSDOTTSWSA-N -1 3 193.218 0.411 10 0 ACAEHM CC(C)[C@H](CO)O[N-]C(=O)CCF 909052310 630782680 /nfs/dbraw/zinc/78/26/80/630782680.db2.gz ADWONGOYSQKQQP-ZETCQYMHSA-N -1 3 193.218 0.411 10 0 ACAEHM CCCO[N-]C(=O)CCF 911552712 630807789 /nfs/dbraw/zinc/80/77/89/630807789.db2.gz KBIRGJIAMJZSHY-UHFFFAOYSA-N -1 3 149.165 0.804 10 0 ACAEHM CCOCCc1nccc(=O)[n-]1 233734992 630829295 /nfs/dbraw/zinc/82/92/95/630829295.db2.gz RZSVKJGDKFZDAA-UHFFFAOYSA-N -1 3 168.196 0.349 10 0 ACAEHM Cc1nc(NCC[C@@H](C)O)cc(=O)[n-]1 165282304 630841260 /nfs/dbraw/zinc/84/12/60/630841260.db2.gz HTMDQIGAKSCSJA-ZCFIWIBFSA-N -1 3 197.238 0.673 10 0 ACAEHM C[C@H]1OCC[C@@H]1Nc1cc(=O)[n-]cn1 165321168 630841461 /nfs/dbraw/zinc/84/14/61/630841461.db2.gz WLQSXMORZKDWBA-RQJHMYQMSA-N -1 3 195.222 0.359 10 0 ACAEHM C[C@@H]1OCC[C@H]1Nc1cc(=O)[n-]cn1 165321039 630841709 /nfs/dbraw/zinc/84/17/09/630841709.db2.gz WLQSXMORZKDWBA-NKWVEPMBSA-N -1 3 195.222 0.359 10 0 ACAEHM O=c1cc(N[C@@H]2CCCOC2)nc[n-]1 165263279 630841778 /nfs/dbraw/zinc/84/17/78/630841778.db2.gz JNNOXMNCAXJKTP-SSDOTTSWSA-N -1 3 195.222 0.361 10 0 ACAEHM C[C@@H]1OCC[C@@H]1Nc1cc(=O)[n-]cn1 165321281 630841996 /nfs/dbraw/zinc/84/19/96/630841996.db2.gz WLQSXMORZKDWBA-BQBZGAKWSA-N -1 3 195.222 0.359 10 0 ACAEHM CCOC[C@H](C)Nc1cc(=O)[n-]cn1 165224293 630843078 /nfs/dbraw/zinc/84/30/78/630843078.db2.gz MWPYYVNECOSZJX-ZETCQYMHSA-N -1 3 197.238 0.607 10 0 ACAEHM Cc1cnc([C@H](N)CC(=O)[O-])n1C 82884859 630844403 /nfs/dbraw/zinc/84/44/03/630844403.db2.gz QEDLQVIRYIQDCU-ZCFIWIBFSA-N -1 3 183.211 0.203 10 0 ACAEHM Cc1nccnc1[C@H](N)CC(=O)[O-] 82873477 630845396 /nfs/dbraw/zinc/84/53/96/630845396.db2.gz XWSVXUOYLQENHZ-ZCFIWIBFSA-N -1 3 181.195 0.260 10 0 ACAEHM N[C@@H](CC(=O)[O-])c1ccns1 82867667 630845405 /nfs/dbraw/zinc/84/54/05/630845405.db2.gz LKMJIQPHAJQCAN-BYPYZUCNSA-N -1 3 172.209 0.618 10 0 ACAEHM Cc1cc([C@@H](N)CC(=O)[O-])sn1 82885371 630845963 /nfs/dbraw/zinc/84/59/63/630845963.db2.gz QMZPZFVFLODXLS-YFKPBYRVSA-N -1 3 186.236 0.926 10 0 ACAEHM Cc1cc([C@H](N)CC(=O)[O-])sn1 82885368 630846131 /nfs/dbraw/zinc/84/61/31/630846131.db2.gz QMZPZFVFLODXLS-RXMQYKEDSA-N -1 3 186.236 0.926 10 0 ACAEHM Cc1cnc([C@@H](N)CC(=O)[O-])n1C 82884860 630846959 /nfs/dbraw/zinc/84/69/59/630846959.db2.gz QEDLQVIRYIQDCU-LURJTMIESA-N -1 3 183.211 0.203 10 0 ACAEHM N[C@H](CC(=O)[O-])c1ccns1 82867666 630847381 /nfs/dbraw/zinc/84/73/81/630847381.db2.gz LKMJIQPHAJQCAN-SCSAIBSYSA-N -1 3 172.209 0.618 10 0 ACAEHM CO[N-]C(=O)CNCc1cc(C)co1 922827219 630878080 /nfs/dbraw/zinc/87/80/80/630878080.db2.gz BGDVHSWWJHUTRS-UHFFFAOYSA-N -1 3 198.222 0.355 10 0 ACAEHM COCCO[N-]C(=O)CC(C)C 62577845 630882236 /nfs/dbraw/zinc/88/22/36/630882236.db2.gz HIONUKKBIHTKMX-UHFFFAOYSA-N -1 3 175.228 0.727 10 0 ACAEHM CC(C)O[N-]C(=O)[C@@H](C)N(C)C 823301765 630940953 /nfs/dbraw/zinc/94/09/53/630940953.db2.gz IDUTUDIVBBQPEX-SSDOTTSWSA-N -1 3 174.244 0.393 10 0 ACAEHM CCO[N-]C(=O)CC1(CC)COC1 929714007 631098669 /nfs/dbraw/zinc/09/86/69/631098669.db2.gz XMOFOCRQLMZUCE-UHFFFAOYSA-N -1 3 187.239 0.871 10 0 ACAEHM CCO[N-]C(=O)CC1(C)COC1 929713989 631099421 /nfs/dbraw/zinc/09/94/21/631099421.db2.gz WQWTUFDOMPQZEX-UHFFFAOYSA-N -1 3 173.212 0.481 10 0 ACAEHM CCN1Cc2nc(C)[n-]c(=O)c2C1 931317617 631123091 /nfs/dbraw/zinc/12/30/91/631123091.db2.gz FWVIJBQTUDLGHT-UHFFFAOYSA-N -1 3 179.223 0.826 10 0 ACAEHM O=C(C[C@H]1CC=CCC1)[N-]OCCO 935456118 631150304 /nfs/dbraw/zinc/15/03/04/631150304.db2.gz KSLSITSJJIBGCJ-VIFPVBQESA-N -1 3 199.250 0.773 10 0 ACAEHM O=C(C[C@@H]1CC=CCC1)[N-]OCCO 935456115 631150473 /nfs/dbraw/zinc/15/04/73/631150473.db2.gz KSLSITSJJIBGCJ-SECBINFHSA-N -1 3 199.250 0.773 10 0 ACAEHM CC1(C(=O)[N-]OCCO)CC=CC1 935455676 631150846 /nfs/dbraw/zinc/15/08/46/631150846.db2.gz IJBVETMICGLYIY-UHFFFAOYSA-N -1 3 185.223 0.383 10 0 ACAEHM Cc1noc(C)c1Cc1nnn[n-]1 95328056 631161238 /nfs/dbraw/zinc/16/12/38/631161238.db2.gz BCTPDLWHAGGPDW-UHFFFAOYSA-N -1 3 179.183 0.395 10 0 ACAEHM Cc1noc(C)c1Cc1nn[n-]n1 95328056 631161240 /nfs/dbraw/zinc/16/12/40/631161240.db2.gz BCTPDLWHAGGPDW-UHFFFAOYSA-N -1 3 179.183 0.395 10 0 ACAEHM CO[N-]C(=O)C[C@@H]1CCOC1 306172506 631167478 /nfs/dbraw/zinc/16/74/78/631167478.db2.gz BEKSLWZSQWFMGU-LURJTMIESA-N -1 3 159.185 0.091 10 0 ACAEHM CO[N-]C(=O)C[C@H]1CCOC1 306172513 631167763 /nfs/dbraw/zinc/16/77/63/631167763.db2.gz BEKSLWZSQWFMGU-ZCFIWIBFSA-N -1 3 159.185 0.091 10 0 ACAEHM CCCC(=O)[N-]OCCOC 62577841 1224172923 /nfs/dbraw/zinc/17/29/23/1224172923.db2.gz FZDGDYBEJRQIRY-UHFFFAOYSA-N -1 3 161.201 0.481 10 0 ACAEHM CC(C)OCCOc1cc(=O)[n-]cn1 232668162 1224235874 /nfs/dbraw/zinc/23/58/74/1224235874.db2.gz YQNRVRHSNVHTMH-UHFFFAOYSA-N -1 3 198.222 0.574 10 0 ACAEHM O=S(=O)([N-]C1CC1)c1ccco1 306354174 1224256680 /nfs/dbraw/zinc/25/66/80/1224256680.db2.gz IQQBVYVBFMTMEL-UHFFFAOYSA-N -1 3 187.220 0.720 10 0 ACAEHM CC(C)(O)CO[N-]C(=O)C12CC(C1)C2 1328947343 1224441617 /nfs/dbraw/zinc/44/16/17/1224441617.db2.gz YEWJJGWHEYCSLO-UHFFFAOYSA-N -1 3 199.250 0.605 10 0 ACAEHM CO[N-]C(=O)Cc1ccc(O)cc1C 1346261342 1224464529 /nfs/dbraw/zinc/46/45/29/1224464529.db2.gz YJHZIKFAXRCLFG-UHFFFAOYSA-N -1 3 195.218 0.921 10 0 ACAEHM CCO[N-]C(=O)Cc1ccnc(F)c1 1440853275 1224473362 /nfs/dbraw/zinc/47/33/62/1224473362.db2.gz OHBCUKFTJHWSNK-UHFFFAOYSA-N -1 3 198.197 0.831 10 0 ACAEHM CC(C)O[N-]C(=O)CCCC(N)=O 1569693852 1224489536 /nfs/dbraw/zinc/48/95/36/1224489536.db2.gz QAUHELPLSBCFMD-UHFFFAOYSA-N -1 3 188.227 0.098 10 0 ACAEHM CC(C)O[N-]C(=O)C1CC(=O)C1 1569691999 1224489681 /nfs/dbraw/zinc/48/96/81/1224489681.db2.gz AVMRQYIKLBEWBV-UHFFFAOYSA-N -1 3 171.196 0.422 10 0 ACAEHM Cc1oncc1C[N-]C(=O)C(F)F 1645482770 1224514030 /nfs/dbraw/zinc/51/40/30/1224514030.db2.gz QXTSIKNQTFDPDO-UHFFFAOYSA-N -1 3 190.149 0.864 10 0 ACAEHM [O-]c1cncc(N2CCOCC2)c1 116453417 526375424 /nfs/dbraw/zinc/37/54/24/526375424.db2.gz BXVZKAHPSFGBDC-UHFFFAOYSA-N -1 3 180.207 0.624 10 0 ACAEHM N[C@@H](c1nc(=O)o[n-]1)C1CC1 82563946 527340896 /nfs/dbraw/zinc/34/08/96/527340896.db2.gz XAKWUEWNKHETHC-SCSAIBSYSA-N -1 3 155.157 0.185 10 0 ACAEHM N[C@H](c1nc(=O)o[n-]1)C1CC1 82563945 527392738 /nfs/dbraw/zinc/39/27/38/527392738.db2.gz XAKWUEWNKHETHC-BYPYZUCNSA-N -1 3 155.157 0.185 10 0 ACAEHM O=c1nc(N2CCCCC2)c(F)c[n-]1 75599732 527496058 /nfs/dbraw/zinc/49/60/58/527496058.db2.gz NSAOTWGFWJGWLK-UHFFFAOYSA-N -1 3 197.213 0.899 10 0 ACAEHM Nc1nc(N2CCCCC2)cc(=O)[n-]1 75596724 527555523 /nfs/dbraw/zinc/55/55/23/527555523.db2.gz JYZPNSOBCSWEKH-UHFFFAOYSA-N -1 3 194.238 0.342 10 0 ACAEHM CCOCc1cnc[n-]c1=O 307472451 529072436 /nfs/dbraw/zinc/07/24/36/529072436.db2.gz ZIRWIOYGAAZKJB-UHFFFAOYSA-N -1 3 154.169 0.719 10 0 ACAEHM