smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C1CN=C(Nc2nn[nH]n2)C1 5826325 1442252062 /nfs/dbraw/zinc/25/20/62/1442252062.db2.gz USZPGRQMJPARKA-UHFFFAOYSA-N 0 2 152.161 -0.196 50 0 ABAALN Nc1[nH+]cc(C(=O)[O-])cc1CO 757175697 582949533 /nfs/dbraw/zinc/94/95/33/582949533.db2.gz VSOVYHRIOXRRSR-UHFFFAOYSA-N 0 2 168.152 -0.146 50 0 ABAALN C[C@H]([NH3+])[P@@](=O)([O-])O 4090202 342986946 /nfs/dbraw/zinc/98/69/46/342986946.db2.gz UIQSKEDQPSEGAU-UWTATZPHSA-N 0 2 125.064 -0.531 50 0 biogenic,in-vitro ABAALN C[C@H]([NH3+])[P@](=O)([O-])O 4090202 342986947 /nfs/dbraw/zinc/98/69/47/342986947.db2.gz UIQSKEDQPSEGAU-UWTATZPHSA-N 0 2 125.064 -0.531 50 0 biogenic,in-vitro ABAALN Cc1ccc(-n2[nH]c(=O)cc2N)nn1 49961188 343277351 /nfs/dbraw/zinc/27/73/51/343277351.db2.gz IBQYCLQZHDFFAP-UHFFFAOYSA-N 0 2 191.194 -0.154 50 0 ABAALN CC(=O)CCn1[nH]c(=O)ccc1=O 12364099 166243024 /nfs/dbraw/zinc/24/30/24/166243024.db2.gz XSZIAVBBNVOJRF-UHFFFAOYSA-N 0 2 182.179 -0.484 50 0 ABAALN CC(=O)N1CN(C(C)=O)C(=O)NC1=O 5160100 166267470 /nfs/dbraw/zinc/26/74/70/166267470.db2.gz LYPVKWMHGFMDPD-UHFFFAOYSA-N 0 2 199.166 -0.516 50 0 ABAALN CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 19334332 166282086 /nfs/dbraw/zinc/28/20/86/166282086.db2.gz KBOJOGQFRVVWBH-SSDOTTSWSA-N 0 2 197.194 -0.459 50 0 endogenous,in-man ABAALN CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 19334332 166282088 /nfs/dbraw/zinc/28/20/88/166282088.db2.gz KBOJOGQFRVVWBH-SSDOTTSWSA-N 0 2 197.194 -0.459 50 0 endogenous,in-man ABAALN CCCS(=O)(=O)c1nc(N)n[nH]1 8015633 167021408 /nfs/dbraw/zinc/02/14/08/167021408.db2.gz YHRZNUHIIXKQFC-UHFFFAOYSA-N 0 2 190.228 -0.429 50 0 ABAALN CCCc1cc(=O)n2[nH]c(N)nc2n1 100148219 167101923 /nfs/dbraw/zinc/10/19/23/167101923.db2.gz GBPHKZAUMLUTOP-UHFFFAOYSA-N 0 2 193.210 -0.048 50 0 in-vitro ABAALN CCCn1c(=O)cc(O)[nH]c1=O 5346174 167119789 /nfs/dbraw/zinc/11/97/89/167119789.db2.gz FVIRNRYMFXUNFY-UHFFFAOYSA-N 0 2 170.168 -0.348 50 0 ABAALN CCCn1c(O)cc(=O)[nH]c1=O 5346174 167119792 /nfs/dbraw/zinc/11/97/92/167119792.db2.gz FVIRNRYMFXUNFY-UHFFFAOYSA-N 0 2 170.168 -0.348 50 0 ABAALN CCN1C(=O)NC(=O)C1=O 6496934 167198390 /nfs/dbraw/zinc/19/83/90/167198390.db2.gz VIGJKMRHILAFFC-UHFFFAOYSA-N 0 2 142.114 -0.915 50 0 ABAALN CC[N@@H+]1CCOC[C@H]1C(=O)[O-] 83875669 167218008 /nfs/dbraw/zinc/21/80/08/167218008.db2.gz UIZGNXXVSZWKIJ-LURJTMIESA-N 0 2 159.185 -0.208 50 0 in-vitro ABAALN CC[N@H+]1CCOC[C@H]1C(=O)[O-] 83875669 167218011 /nfs/dbraw/zinc/21/80/11/167218011.db2.gz UIZGNXXVSZWKIJ-LURJTMIESA-N 0 2 159.185 -0.208 50 0 in-vitro ABAALN CC[N@@H+]1CCOC[C@@H]1C(=O)[O-] 83875665 167219460 /nfs/dbraw/zinc/21/94/60/167219460.db2.gz UIZGNXXVSZWKIJ-ZCFIWIBFSA-N 0 2 159.185 -0.208 50 0 in-vitro ABAALN CC[N@H+]1CCOC[C@@H]1C(=O)[O-] 83875665 167219465 /nfs/dbraw/zinc/21/94/65/167219465.db2.gz UIZGNXXVSZWKIJ-ZCFIWIBFSA-N 0 2 159.185 -0.208 50 0 in-vitro ABAALN CCOC(=O)c1c[nH][nH]c1=O 1587338 167366441 /nfs/dbraw/zinc/36/64/41/167366441.db2.gz PJFXDPZWCVXNQZ-UHFFFAOYSA-N 0 2 156.141 -0.120 50 0 in-vitro ABAALN CCOCNc1nonc1C(N)=O 2289117 167393621 /nfs/dbraw/zinc/39/36/21/167393621.db2.gz FGWSJMKNPJUOFA-UHFFFAOYSA-N 0 2 186.171 -0.426 50 0 ABAALN C[NH2+]C[P@@](=O)([O-])O 4785628 168003450 /nfs/dbraw/zinc/00/34/50/168003450.db2.gz HSMRCPIZVMDSHN-UHFFFAOYSA-N 0 2 125.064 -0.659 50 0 in-vitro ABAALN C[NH2+]C[P@](=O)([O-])O 4785628 168003451 /nfs/dbraw/zinc/00/34/51/168003451.db2.gz HSMRCPIZVMDSHN-UHFFFAOYSA-N 0 2 125.064 -0.659 50 0 in-vitro ABAALN C[NH2+][C@@H](CC(=O)[O-])C(=O)OC 32911474 168037272 /nfs/dbraw/zinc/03/72/72/168037272.db2.gz QZCUGSDVKOPFPN-BYPYZUCNSA-N 0 2 161.157 -0.778 50 0 ABAALN CNc1nc(C)[nH]c(=O)n1 70632748 168069403 /nfs/dbraw/zinc/06/94/03/168069403.db2.gz RSBYIKCVMXJHEA-UHFFFAOYSA-N 0 2 140.146 -0.073 50 0 ABAALN COC(=O)CCc1n[nH]c(=O)[nH]c1=O 8772839 168088864 /nfs/dbraw/zinc/08/88/64/168088864.db2.gz FXKHJOGEEDBBKM-UHFFFAOYSA-N 0 2 199.166 -0.612 50 0 ABAALN COC(=O)CCc1n[nH]c(=O)[nH]1 79124091 168090008 /nfs/dbraw/zinc/09/00/08/168090008.db2.gz CLEQRSHTWUEVSF-UHFFFAOYSA-N 0 2 171.156 -0.796 50 0 ABAALN COC(=O)CNC(=O)C(F)(F)F 1726312 168091108 /nfs/dbraw/zinc/09/11/08/168091108.db2.gz BTZLVUPFAOBHFS-UHFFFAOYSA-N 0 2 185.101 -0.162 50 0 ABAALN COC(=O)C[C@@H]1SC(=O)NC1=O 4124448 168095718 /nfs/dbraw/zinc/09/57/18/168095718.db2.gz QXWZBSLMPZRIDP-VKHMYHEASA-N 0 2 189.192 -0.099 50 0 ABAALN COC(=O)C[C@H]1SC(=O)NC1=O 4124447 168096358 /nfs/dbraw/zinc/09/63/58/168096358.db2.gz QXWZBSLMPZRIDP-GSVOUGTGSA-N 0 2 189.192 -0.099 50 0 ABAALN COC(=O)c1cc(=O)n2nc[nH]c2n1 100654688 168126795 /nfs/dbraw/zinc/12/67/95/168126795.db2.gz ZUSLIXNZOAQABZ-UHFFFAOYSA-N 0 2 194.150 -0.796 50 0 ABAALN COC(=O)c1cc(C(=O)OC)[nH]n1 1398262 168127031 /nfs/dbraw/zinc/12/70/31/168127031.db2.gz SIPQVJNEQSWAOK-UHFFFAOYSA-N 0 2 184.151 -0.017 50 0 in-vitro ABAALN COC(=O)c1c[nH][nH]c1=O 45800819 168127624 /nfs/dbraw/zinc/12/76/24/168127624.db2.gz GAWWMETUNCXVML-UHFFFAOYSA-N 0 2 142.114 -0.098 50 0 in-vitro ABAALN COC(=O)c1cnc(OC)[nH]c1=O 21658123 168135332 /nfs/dbraw/zinc/13/53/32/168135332.db2.gz PDIBNDPOAJDTLD-UHFFFAOYSA-N 0 2 184.151 -0.023 50 0 ABAALN COC(=O)C1N=NN(C)C1=O 6083181 168138665 /nfs/dbraw/zinc/13/86/65/168138665.db2.gz OKUDQZMPEGRPOL-UHFFFAOYSA-N 0 2 157.129 -0.693 50 0 ABAALN COCCn1c(=O)cc(O)[nH]c1=O 100917797 168160770 /nfs/dbraw/zinc/16/07/70/168160770.db2.gz RMTVGDCQKVLWGN-UHFFFAOYSA-N 0 2 186.167 -0.899 50 0 ABAALN COCCn1c(O)cc(=O)[nH]c1=O 100917797 168160772 /nfs/dbraw/zinc/16/07/72/168160772.db2.gz RMTVGDCQKVLWGN-UHFFFAOYSA-N 0 2 186.167 -0.899 50 0 ABAALN COCc1cc(=O)n2nc[nH]c2n1 100123630 168193180 /nfs/dbraw/zinc/19/31/80/168193180.db2.gz MTPCSTHSPVPAMW-UHFFFAOYSA-N 0 2 180.167 -0.436 50 0 ABAALN COCc1cc(=O)n2nc(C)[nH]c2n1 100125493 168193724 /nfs/dbraw/zinc/19/37/24/168193724.db2.gz JOUDNQLRLBESRR-UHFFFAOYSA-N 0 2 194.194 -0.128 50 0 ABAALN COCc1cc(=O)n2nc[nH]c2n1 18085517 168195054 /nfs/dbraw/zinc/19/50/54/168195054.db2.gz VKGBLXFDWMTKHD-UHFFFAOYSA-N 0 2 180.167 -0.024 50 0 ABAALN COCc1n[nH]c(=O)o1 70483435 168196465 /nfs/dbraw/zinc/19/64/65/168196465.db2.gz RMRQLWQHWAMKCC-UHFFFAOYSA-N 0 2 130.103 -0.491 50 0 in-vitro ABAALN COCc1nnc(NN)s1 31977357 168196688 /nfs/dbraw/zinc/19/66/88/168196688.db2.gz XGMNFKDBUFTWJM-UHFFFAOYSA-N 0 2 160.202 -0.030 50 0 ABAALN CO[C@H]1C[NH2+][C@H](c2ncn[nH]2)C1 42041051 168219086 /nfs/dbraw/zinc/21/90/86/168219086.db2.gz BVJIJBWVLUAIHX-RITPCOANSA-N 0 2 168.200 -0.146 50 0 ABAALN COc1nc(=O)[nH]cc1F 39053451 168283302 /nfs/dbraw/zinc/28/33/02/168283302.db2.gz ASGDDXBMJFMJMY-UHFFFAOYSA-N 0 2 144.105 -0.082 50 0 in-vitro ABAALN COc1nc(N)nc(C(=O)[O-])[nH+]1 4785861 168284846 /nfs/dbraw/zinc/28/48/46/168284846.db2.gz PWWLZHMZBKQGQQ-UHFFFAOYSA-N 0 2 170.128 -0.839 50 0 ABAALN COc1ncc(OC)c(=O)[nH]1 77025038 168286345 /nfs/dbraw/zinc/28/63/45/168286345.db2.gz JEARLRMCZMBVFC-UHFFFAOYSA-N 0 2 156.141 -0.213 50 0 in-vitro ABAALN CS(=O)(=O)Nc1nnc(N)s1 36379448 168293386 /nfs/dbraw/zinc/29/33/86/168293386.db2.gz ZUTHMCUQTCNBKC-UHFFFAOYSA-N 0 2 194.241 -0.508 50 0 ABAALN CS(=O)(=O)c1ncc(O)cn1 3130173 168295221 /nfs/dbraw/zinc/29/52/21/168295221.db2.gz ZWBVWXWEOSZANB-UHFFFAOYSA-N 0 2 174.181 -0.414 50 0 in-vitro ABAALN CSc1nc(O)cc(=O)[nH]1 3210958 168297405 /nfs/dbraw/zinc/29/74/05/168297405.db2.gz RIPUYOLXCQRHOZ-UHFFFAOYSA-N 0 2 158.182 -0.248 50 0 in-vitro ABAALN CSc1n[nH]c(=O)[nH]1 96034588 168315077 /nfs/dbraw/zinc/31/50/77/168315077.db2.gz LCOUXYHXWICRMU-UHFFFAOYSA-N 0 2 131.160 -0.180 50 0 in-vitro ABAALN C[C@@H](C(=O)[O-])[NH+]1CCOCC1 3866553 168328593 /nfs/dbraw/zinc/32/85/93/168328593.db2.gz WEJKUVSYIGOBAR-LURJTMIESA-N 0 2 159.185 -0.208 50 0 in-vitro ABAALN C[C@@H]([NH3+])[P@@](=O)([O-])O 4038018 168366488 /nfs/dbraw/zinc/36/64/88/168366488.db2.gz UIQSKEDQPSEGAU-REOHCLBHSA-N 0 2 125.064 -0.531 50 0 biogenic,in-vitro ABAALN C[C@@H]([NH3+])[P@](=O)([O-])O 4038018 168366489 /nfs/dbraw/zinc/36/64/89/168366489.db2.gz UIQSKEDQPSEGAU-REOHCLBHSA-N 0 2 125.064 -0.531 50 0 biogenic,in-vitro ABAALN Cc1o[nH]c(=O)c1C[C@@H]([NH3+])C(=O)[O-] 3870314 169007300 /nfs/dbraw/zinc/00/73/00/169007300.db2.gz UUDAMDVQRQNNHZ-RXMQYKEDSA-N 0 2 186.167 -0.769 50 0 in-vivo ABAALN Cc1o[nH]c(=O)c1C[C@H]([NH3+])C(=O)[O-] 2047472 169008406 /nfs/dbraw/zinc/00/84/06/169008406.db2.gz UUDAMDVQRQNNHZ-YFKPBYRVSA-N 0 2 186.167 -0.769 50 0 in-vivo ABAALN Cn1[nH]cc2c(=O)nnnc1-2 100493980 169028664 /nfs/dbraw/zinc/02/86/64/169028664.db2.gz DEHNKFJTCDXRNX-UHFFFAOYSA-N 0 2 151.129 -0.997 50 0 in-vitro ABAALN Cn1c[nH+]cc1[C@@H](O)C(=O)[O-] 74342609 169057520 /nfs/dbraw/zinc/05/75/20/169057520.db2.gz UMMKOMVOZQQDRP-RXMQYKEDSA-N 0 2 156.141 -0.462 50 0 in-vitro ABAALN Cn1c[nH+]cc1[C@H](O)C(=O)[O-] 74342608 169058809 /nfs/dbraw/zinc/05/88/09/169058809.db2.gz UMMKOMVOZQQDRP-YFKPBYRVSA-N 0 2 156.141 -0.462 50 0 in-vitro ABAALN Cn1nc(Br)[nH]c1=O 49584970 169059902 /nfs/dbraw/zinc/05/99/02/169059902.db2.gz JCBRCNSCPVADSI-UHFFFAOYSA-N 0 2 177.989 -0.129 50 0 in-vitro ABAALN Cn1nc(Cl)[nH]c1=O 54956984 169061158 /nfs/dbraw/zinc/06/11/58/169061158.db2.gz JQGIWFHUNHSWAC-UHFFFAOYSA-N 0 2 133.538 -0.238 50 0 in-vitro ABAALN Cn1[nH]c(=O)ccc1=O 17744645 169063212 /nfs/dbraw/zinc/06/32/12/169063212.db2.gz UAECOHJYXUJDOF-UHFFFAOYSA-N 0 2 126.115 -0.514 50 0 ABAALN Cn1nn[nH]c1=S 14246972 169069312 /nfs/dbraw/zinc/06/93/12/169069312.db2.gz XOHZHMUQBFJTNH-UHFFFAOYSA-N 0 2 116.149 -0.501 50 0 in-vitro ABAALN N=C1NC(=O)[C@@H](CC(N)=O)S1 5561240 169144809 /nfs/dbraw/zinc/14/48/09/169144809.db2.gz AXFONBCPJIDLEZ-UWTATZPHSA-N 0 2 173.197 -0.972 50 0 ABAALN N=C1NC(=O)[C@H](CC(N)=O)S1 5561243 169144814 /nfs/dbraw/zinc/14/48/14/169144814.db2.gz AXFONBCPJIDLEZ-REOHCLBHSA-N 0 2 173.197 -0.972 50 0 ABAALN NC(=O)COc1ccc[nH+]c1C(=O)[O-] 42393881 169152719 /nfs/dbraw/zinc/15/27/19/169152719.db2.gz KEKHFXWZLDUEHK-UHFFFAOYSA-N 0 2 196.162 -0.356 50 0 ABAALN NC(=O)NC(=O)C(F)(F)F 15830842 169156136 /nfs/dbraw/zinc/15/61/36/169156136.db2.gz XQXVUQWCFHYDNA-UHFFFAOYSA-N 0 2 156.063 -0.256 50 0 ABAALN NC(=S)n1cccn1 1393570 169167428 /nfs/dbraw/zinc/16/74/28/169167428.db2.gz OZAXUJFBBVPKOJ-UHFFFAOYSA-N 0 2 127.172 -0.025 50 0 ABAALN NC(=S)c1nnc[nH]1 20283868 169167751 /nfs/dbraw/zinc/16/77/51/169167751.db2.gz VYJPYFZLFQUVFZ-UHFFFAOYSA-N 0 2 128.160 -0.561 50 0 in-vitro ABAALN NC(=S)c1ncn[nH]1 20283868 169167752 /nfs/dbraw/zinc/16/77/52/169167752.db2.gz VYJPYFZLFQUVFZ-UHFFFAOYSA-N 0 2 128.160 -0.561 50 0 in-vitro ABAALN NC(=S)c1nnsc1N 38220361 169167927 /nfs/dbraw/zinc/16/79/27/169167927.db2.gz XBSUFSWYJXYZSW-UHFFFAOYSA-N 0 2 160.227 -0.246 50 0 ABAALN NC(=S)c1c[nH]nc1N 6658020 169168153 /nfs/dbraw/zinc/16/81/53/169168153.db2.gz VRWNWVXHINBCSC-UHFFFAOYSA-N 0 2 142.187 -0.374 50 0 in-vitro ABAALN NC(=S)c1cnn[nH]1 14807903 169168243 /nfs/dbraw/zinc/16/82/43/169168243.db2.gz RMDLSLIMPDVLAI-UHFFFAOYSA-N 0 2 128.160 -0.561 50 0 in-vitro ABAALN NC(=S)c1cncnc1N 5580303 169168447 /nfs/dbraw/zinc/16/84/47/169168447.db2.gz BMSJDYHOPFRSFN-UHFFFAOYSA-N 0 2 154.198 -0.307 50 0 in-vitro ABAALN NC(N)=S 8437745 169168547 /nfs/dbraw/zinc/16/85/47/169168547.db2.gz UMGDCJDMYOKAJW-UHFFFAOYSA-N 0 2 76.124 -0.811 50 0 endogenous,in-man ABAALN [NH3+]CCCO[P@@](=O)([O-])O 5113447 169183966 /nfs/dbraw/zinc/18/39/66/169183966.db2.gz KUQZVISZELWDNZ-UHFFFAOYSA-N 0 2 155.090 -0.556 50 0 in-vivo ABAALN [NH3+]CCCO[P@](=O)([O-])O 5113447 169183967 /nfs/dbraw/zinc/18/39/67/169183967.db2.gz KUQZVISZELWDNZ-UHFFFAOYSA-N 0 2 155.090 -0.556 50 0 in-vivo ABAALN [NH3+]CCO[P@@](=O)([O-])O 3870166 169191997 /nfs/dbraw/zinc/19/19/97/169191997.db2.gz SUHOOTKUPISOBE-UHFFFAOYSA-N 0 2 141.063 -0.946 50 0 endogenous,in-man ABAALN [NH3+]CCO[P@](=O)([O-])O 3870166 169191998 /nfs/dbraw/zinc/19/19/98/169191998.db2.gz SUHOOTKUPISOBE-UHFFFAOYSA-N 0 2 141.063 -0.946 50 0 endogenous,in-man ABAALN [NH3+]C[P@@](=O)([O-])O 8418339 169201296 /nfs/dbraw/zinc/20/12/96/169201296.db2.gz MGRVRXRGTBOSHW-UHFFFAOYSA-N 0 2 111.037 -0.920 50 0 in-vitro ABAALN [NH3+]C[P@](=O)([O-])O 8418339 169201298 /nfs/dbraw/zinc/20/12/98/169201298.db2.gz MGRVRXRGTBOSHW-UHFFFAOYSA-N 0 2 111.037 -0.920 50 0 in-vitro ABAALN [NH3+]C[C@@H](O)c1c[nH+]c[nH]1 5116923 169205157 /nfs/dbraw/zinc/20/51/57/169205157.db2.gz BGQUJROFLRFZDN-RXMQYKEDSA-N 0 2 127.147 -0.598 50 0 ABAALN NNc1ncc(F)c(=O)[nH]1 87879892 169238533 /nfs/dbraw/zinc/23/85/33/169238533.db2.gz WSNFLXFSGXIOOI-UHFFFAOYSA-N 0 2 144.109 -0.805 50 0 ABAALN NS(=O)(=O)CC(F)(F)F 57218820 169241055 /nfs/dbraw/zinc/24/10/55/169241055.db2.gz JATIGRDCWBXQRA-UHFFFAOYSA-N 0 2 163.120 -0.163 50 0 in-vitro ABAALN NS(=O)(=O)C(F)(F)F 14277885 169241221 /nfs/dbraw/zinc/24/12/21/169241221.db2.gz KAKQVSNHTBLJCH-UHFFFAOYSA-N 0 2 149.093 -0.205 50 0 in-vitro ABAALN NS(=O)(=O)c1ncccc1O 39053882 169242177 /nfs/dbraw/zinc/24/21/77/169242177.db2.gz ZHYAXTKFHYTYSM-UHFFFAOYSA-N 0 2 174.181 -0.565 50 0 in-vitro ABAALN [NH3+][C@@]1(C(=O)[O-])CC1(F)F 39083013 169260912 /nfs/dbraw/zinc/26/09/12/169260912.db2.gz GUHVJYNNYXSCSR-GSVOUGTGSA-N 0 2 137.085 -0.193 50 0 ABAALN [NH3+][C@]1(C(=O)[O-])CC1(F)F 39083022 169281837 /nfs/dbraw/zinc/28/18/37/169281837.db2.gz GUHVJYNNYXSCSR-VKHMYHEASA-N 0 2 137.085 -0.193 50 0 ABAALN Nc1c(O)[nH]c(=S)[nH]c1=O 2290217 169283068 /nfs/dbraw/zinc/28/30/68/169283068.db2.gz TZNKKCFIKGVONC-UHFFFAOYSA-N 0 2 159.170 -0.280 50 0 ABAALN Nc1c[nH]c(C(=O)[O-])[nH+]1 38804037 169284053 /nfs/dbraw/zinc/28/40/53/169284053.db2.gz RFOFSMYXSBHWPC-UHFFFAOYSA-N 0 2 127.103 -0.310 50 0 ABAALN Nc1cc(C(=O)[O-])[nH+]c(N)n1 1678921 169284722 /nfs/dbraw/zinc/28/47/22/169284722.db2.gz POUOGOIRZGRDPU-UHFFFAOYSA-N 0 2 154.129 -0.661 50 0 in-vitro ABAALN Nc1cc(=O)[nH]o1 1689435 169287406 /nfs/dbraw/zinc/28/74/06/169287406.db2.gz SBAQXOKGHJGIGF-UHFFFAOYSA-N 0 2 100.077 -0.038 50 0 in-vitro ABAALN Nc1ccc(C(=O)[O-])[nH+]c1N 19770045 169291926 /nfs/dbraw/zinc/29/19/26/169291926.db2.gz 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-0.394 50 0 in-vitro ABAALN CCn1c(O)cc(=O)[nH]c1=S 5708665 171018425 /nfs/dbraw/zinc/01/84/25/171018425.db2.gz ZQASVWKPXDLOLQ-UHFFFAOYSA-N 0 2 172.209 -0.360 50 0 ABAALN O=c1[nH]c(=O)n(-c2ccccc2)[nH]1 6116837 171019859 /nfs/dbraw/zinc/01/98/59/171019859.db2.gz WFYLHMAYBQLBEM-UHFFFAOYSA-N 0 2 177.163 -0.146 50 0 in-vitro ABAALN O=c1[nH][nH]c(=O)c2cnccc12 8614510 171021732 /nfs/dbraw/zinc/02/17/32/171021732.db2.gz VCKHUKYVNQGELA-UHFFFAOYSA-N 0 2 163.136 -0.389 50 0 ABAALN O=c1ncnc2[nH]nccc1-2 9307071 171022902 /nfs/dbraw/zinc/02/29/02/171022902.db2.gz ZZMFFWQHOSUHLW-UHFFFAOYSA-N 0 2 148.125 -0.335 50 0 ABAALN C[N@@H+]1CCOC[C@@H]1C(=O)[O-] 20442095 171039361 /nfs/dbraw/zinc/03/93/61/171039361.db2.gz PJCXUSBLNCTAJP-RXMQYKEDSA-N 0 2 145.158 -0.598 50 0 in-vitro ABAALN C[N@H+]1CCOC[C@@H]1C(=O)[O-] 20442095 171039364 /nfs/dbraw/zinc/03/93/64/171039364.db2.gz PJCXUSBLNCTAJP-RXMQYKEDSA-N 0 2 145.158 -0.598 50 0 in-vitro ABAALN C[N@@H+]1CCOC[C@H]1C(=O)[O-] 20442099 171039682 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/nfs/dbraw/zinc/95/37/73/342953773.db2.gz FMTLDVACNZDTQL-UHFFFAOYSA-N 0 2 156.141 -0.621 50 0 ABAALN CC(C)n1c(=O)cc(O)[nH]c1=O 1651842 342954357 /nfs/dbraw/zinc/95/43/57/342954357.db2.gz AGNALZPVBQTXDZ-UHFFFAOYSA-N 0 2 170.168 -0.137 50 0 ABAALN CC(C)n1c(O)cc(=O)[nH]c1=O 1651842 342954359 /nfs/dbraw/zinc/95/43/59/342954359.db2.gz AGNALZPVBQTXDZ-UHFFFAOYSA-N 0 2 170.168 -0.137 50 0 ABAALN CC[C@@H]([NH3+])[P@@](=O)([O-])O 1720912 342962170 /nfs/dbraw/zinc/96/21/70/342962170.db2.gz DELJNDWGTWHHFA-VKHMYHEASA-N 0 2 139.091 -0.141 50 0 ABAALN CC[C@@H]([NH3+])[P@](=O)([O-])O 1720912 342962173 /nfs/dbraw/zinc/96/21/73/342962173.db2.gz DELJNDWGTWHHFA-VKHMYHEASA-N 0 2 139.091 -0.141 50 0 ABAALN CCCn1c(=O)cc(O)[nH]c1=O 1726911 342962719 /nfs/dbraw/zinc/96/27/19/342962719.db2.gz XWOHLFXRXDBIHA-UHFFFAOYSA-N 0 2 170.168 -0.135 50 0 in-vitro ABAALN CCCn1c(O)cc(=O)[nH]c1=O 1726911 342962721 /nfs/dbraw/zinc/96/27/21/342962721.db2.gz XWOHLFXRXDBIHA-UHFFFAOYSA-N 0 2 170.168 -0.135 50 0 in-vitro ABAALN CC[C@H]([NH3+])[P@@](=O)([O-])O 2146774 342970195 /nfs/dbraw/zinc/97/01/95/342970195.db2.gz DELJNDWGTWHHFA-GSVOUGTGSA-N 0 2 139.091 -0.141 50 0 in-vitro ABAALN CC[C@H]([NH3+])[P@](=O)([O-])O 2146774 342970197 /nfs/dbraw/zinc/97/01/97/342970197.db2.gz DELJNDWGTWHHFA-GSVOUGTGSA-N 0 2 139.091 -0.141 50 0 in-vitro ABAALN C[C@H](C(=O)[O-])[NH+]1CCOCC1 2511862 342973471 /nfs/dbraw/zinc/97/34/71/342973471.db2.gz WEJKUVSYIGOBAR-ZCFIWIBFSA-N 0 2 159.185 -0.208 50 0 in-vitro ABAALN CCCCN1C(=O)NC(=O)C1=O 3336141 342982198 /nfs/dbraw/zinc/98/21/98/342982198.db2.gz CQGYXJXFUKOOHY-UHFFFAOYSA-N 0 2 170.168 -0.135 50 0 ABAALN CC(C)N1C(=O)NC(=O)C1=O 3375017 342982340 /nfs/dbraw/zinc/98/23/40/342982340.db2.gz ALXXKZIYJDTIOI-UHFFFAOYSA-N 0 2 156.141 -0.527 50 0 in-vitro ABAALN CNC(=O)C[C@@H]1SC(=N)NC1=O 4181094 342988070 /nfs/dbraw/zinc/98/80/70/342988070.db2.gz COCQOLUNYJYKRC-VKHMYHEASA-N 0 2 187.224 -0.711 50 0 ABAALN CNC(=O)C[C@H]1SC(=N)NC1=O 4181092 342988130 /nfs/dbraw/zinc/98/81/30/342988130.db2.gz COCQOLUNYJYKRC-GSVOUGTGSA-N 0 2 187.224 -0.711 50 0 ABAALN CC(C)NC(=O)C[N@H+](C)CC(=O)[O-] 4218269 342988334 /nfs/dbraw/zinc/98/83/34/342988334.db2.gz HREQZINDTWIOAI-UHFFFAOYSA-N 0 2 188.227 -0.473 50 0 in-vitro ABAALN CC(C)NC(=O)C[N@@H+](C)CC(=O)[O-] 4218269 342988336 /nfs/dbraw/zinc/98/83/36/342988336.db2.gz HREQZINDTWIOAI-UHFFFAOYSA-N 0 2 188.227 -0.473 50 0 in-vitro ABAALN CCCN1C(=O)NC(=O)C1=O 4218260 342988461 /nfs/dbraw/zinc/98/84/61/342988461.db2.gz GKVHQVPTNDPZBS-UHFFFAOYSA-N 0 2 156.141 -0.525 50 0 in-vitro ABAALN CC1(C)C(=O)NCC[N@H+]1CC(=O)[O-] 4384908 342991588 /nfs/dbraw/zinc/99/15/88/342991588.db2.gz XWUZEDSFFHPCSS-UHFFFAOYSA-N 0 2 186.211 -0.719 50 0 in-vitro ABAALN CC1(C)C(=O)NCC[N@@H+]1CC(=O)[O-] 4384908 342991590 /nfs/dbraw/zinc/99/15/90/342991590.db2.gz XWUZEDSFFHPCSS-UHFFFAOYSA-N 0 2 186.211 -0.719 50 0 in-vitro ABAALN CC1[NH+]=C(N)[N-]C(=O)C1=O 4552359 342992539 /nfs/dbraw/zinc/99/25/39/342992539.db2.gz TUJOARNJMDDAHA-UHFFFAOYSA-N 0 2 141.130 -0.634 50 0 ABAALN CC1=CC(=O)N(N)C(=O)C1 4590779 342993191 /nfs/dbraw/zinc/99/31/91/342993191.db2.gz KEELRYDXZDQGRE-UHFFFAOYSA-N 0 2 140.142 -0.435 50 0 ABAALN Cc1nnc[nH]c1=O 5285766 343000695 /nfs/dbraw/zinc/00/06/95/343000695.db2.gz PDWZJMKDSKSWMD-UHFFFAOYSA-N 0 2 111.104 -0.114 50 0 in-vitro ABAALN CC1=NN(CCO)C(=O)C1 5368735 343001576 /nfs/dbraw/zinc/00/15/76/343001576.db2.gz NKEKJMZYHSVIAZ-UHFFFAOYSA-N 0 2 142.158 -0.413 50 0 ABAALN CCn1c(=O)cc(O)[nH]c1=O 5346557 343001812 /nfs/dbraw/zinc/00/18/12/343001812.db2.gz TYWMMHVBNSMCCK-UHFFFAOYSA-N 0 2 156.141 -0.738 50 0 ABAALN CCn1c(O)cc(=O)[nH]c1=O 5346557 343001815 /nfs/dbraw/zinc/00/18/15/343001815.db2.gz TYWMMHVBNSMCCK-UHFFFAOYSA-N 0 2 156.141 -0.738 50 0 ABAALN Cc1n[nH]c(=O)[nH]1 6068586 343012305 /nfs/dbraw/zinc/01/23/05/343012305.db2.gz XLSXXXARCKJHOR-UHFFFAOYSA-N 0 2 99.093 -0.594 50 0 ABAALN Cc1nc(N)nc(=O)[nH]1 14989103 343041011 /nfs/dbraw/zinc/04/10/11/343041011.db2.gz UUTHDVPZNWJUFV-UHFFFAOYSA-N 0 2 126.119 -0.944 50 0 in-vitro ABAALN Cc1nn2c(N)cc(=O)nc2[nH]1 16994414 343045677 /nfs/dbraw/zinc/04/56/77/343045677.db2.gz VOSRESBYHLVUSD-UHFFFAOYSA-N 0 2 165.156 -0.279 50 0 in-vitro ABAALN Cc1nc(O)c(F)c(=O)[nH]1 17289381 343046374 /nfs/dbraw/zinc/04/63/74/343046374.db2.gz REAPDCOFEGTTLS-UHFFFAOYSA-N 0 2 144.105 -0.077 50 0 in-vitro ABAALN Cc1nc(O)c(C=O)c(=O)[nH]1 17967521 343047465 /nfs/dbraw/zinc/04/74/65/343047465.db2.gz LRVSBYJDLSIFGG-UHFFFAOYSA-N 0 2 154.125 -0.404 50 0 in-vitro ABAALN Cc1nc(=O)c(C)n[nH]1 32190994 343100483 /nfs/dbraw/zinc/10/04/83/343100483.db2.gz WZMOVTWDPULYIG-UHFFFAOYSA-N 0 2 125.131 -0.218 50 0 ABAALN CCc1n[nH]cnc1=O 40710658 343221350 /nfs/dbraw/zinc/22/13/50/343221350.db2.gz UUFGUJLCGMTUHM-UHFFFAOYSA-N 0 2 125.131 -0.273 50 0 ABAALN Cc1cc(=O)n2nc(C[NH3+])[n-]c2n1 79197538 343587097 /nfs/dbraw/zinc/58/70/97/343587097.db2.gz BVLWFYZWWAVFAV-UHFFFAOYSA-N 0 2 179.183 -0.815 50 0 in-vitro ABAALN O=C([O-])C1([NH+]2CCOCC2)CC1 86686225 343653791 /nfs/dbraw/zinc/65/37/91/343653791.db2.gz NPOZCQILIXHVKG-UHFFFAOYSA-N 0 2 171.196 -0.064 50 0 ABAALN Nc1cc(=O)[nH]n1-c1ccncn1 86829417 343655134 /nfs/dbraw/zinc/65/51/34/343655134.db2.gz FBFGCDBILQWPKA-UHFFFAOYSA-N 0 2 177.167 -0.462 50 0 ABAALN CC(C)[C@@H](C(=O)[O-])N(C)[NH3+] 88189705 343668686 /nfs/dbraw/zinc/66/86/86/343668686.db2.gz LWPMHVFGUPHMDT-YFKPBYRVSA-N 0 2 146.190 -0.099 50 0 ABAALN CC(C)[C@H](C(=O)[O-])N(C)[NH3+] 88189706 343668770 /nfs/dbraw/zinc/66/87/70/343668770.db2.gz LWPMHVFGUPHMDT-RXMQYKEDSA-N 0 2 146.190 -0.099 50 0 ABAALN Cc1cc(=O)n2nc[nH]c2n1 100018464 343708808 /nfs/dbraw/zinc/70/88/08/343708808.db2.gz INVVMIXYILXINW-UHFFFAOYSA-N 0 2 150.141 -0.274 50 0 ABAALN CC(O)=C1C(=O)N(C)C(=O)N(C)C1=O 100737597 343720031 /nfs/dbraw/zinc/72/00/31/343720031.db2.gz MCWKSAHUBUJTJP-UHFFFAOYSA-N 0 2 198.178 -0.131 50 0 ABAALN CCc1c(O)[nH]c2nncn2c1=O 105144897 343736211 /nfs/dbraw/zinc/73/62/11/343736211.db2.gz WTGOORAKKPTFKX-UHFFFAOYSA-N 0 2 180.167 -0.314 50 0 ABAALN O=[S@@]([O-])c1c[nH]c[nH+]1 139725009 343996219 /nfs/dbraw/zinc/99/62/19/343996219.db2.gz PCOQDJGGEMYRLW-UHFFFAOYSA-N 0 2 132.144 -0.010 50 0 ABAALN O=C1C=NN(CCN2CCOCC2)C1 222179416 344449969 /nfs/dbraw/zinc/44/99/69/344449969.db2.gz IXUUZONGLHRBQE-UHFFFAOYSA-N 0 2 197.238 -0.079 50 0 ABAALN Oc1cnn(CCN2CCOCC2)c1 222179416 344449971 /nfs/dbraw/zinc/44/99/71/344449971.db2.gz IXUUZONGLHRBQE-UHFFFAOYSA-N 0 2 197.238 -0.079 50 0 ABAALN C[N@@H+]1C[C@@H]2OCCN[C@@H]2C1 250588837 344837020 /nfs/dbraw/zinc/83/70/20/344837020.db2.gz HBQXTZXLQBSTCJ-RQJHMYQMSA-N 0 2 142.202 -0.711 50 0 ABAALN O=c1nc2[nH]ccnc-2c(=O)[nH]1 155664 351271659 /nfs/dbraw/zinc/27/16/59/351271659.db2.gz UYEUUXMDVNYCAM-UHFFFAOYSA-N 0 2 164.124 -0.581 50 0 endogenous,in-vitro ABAALN O=c1nc2nc[nH]cc-2c(=O)[nH]1 525630 351280846 /nfs/dbraw/zinc/28/08/46/351280846.db2.gz DWFPZDNYWVYUMK-UHFFFAOYSA-N 0 2 164.124 -0.581 50 0 biogenic ABAALN CC(C)c1c(O)[nH]c(=O)[nH]c1=O 1471009 351286099 /nfs/dbraw/zinc/28/60/99/351286099.db2.gz GFPIGNBQTXNNAG-UHFFFAOYSA-N 0 2 170.168 -0.375 50 0 ABAALN CC(C)c1c(O)[nH]c(=S)[nH]c1=O 1471012 351286309 /nfs/dbraw/zinc/28/63/09/351286309.db2.gz QWVRNSPNBZGMRZ-UHFFFAOYSA-N 0 2 186.236 -0.211 50 0 in-vitro ABAALN O=S(=O)([O-])CC[NH+]1CCOCC1 1583444 351288241 /nfs/dbraw/zinc/28/82/41/351288241.db2.gz SXGZJKUKBWWHRA-UHFFFAOYSA-N 0 2 195.240 -0.794 50 0 in-vivo ABAALN CC(C)([NH3+])[P@@](=O)([O-])O 1720858 351297763 /nfs/dbraw/zinc/29/77/63/351297763.db2.gz DYGRPJWAYXRMQZ-UHFFFAOYSA-N 0 2 139.091 -0.141 50 0 ABAALN CC(C)([NH3+])[P@](=O)([O-])O 1720858 351297767 /nfs/dbraw/zinc/29/77/67/351297767.db2.gz DYGRPJWAYXRMQZ-UHFFFAOYSA-N 0 2 139.091 -0.141 50 0 ABAALN CC(C)CN1C(=O)NC(=O)C1=O 3282602 351318076 /nfs/dbraw/zinc/31/80/76/351318076.db2.gz IPVNATUOTSZSAT-UHFFFAOYSA-N 0 2 170.168 -0.279 50 0 in-vitro ABAALN O=c1cnnc(NC[C@@H]2CCCO2)[nH]1 5594717 351345491 /nfs/dbraw/zinc/34/54/91/351345491.db2.gz FYCJRFWMMUCNSL-LURJTMIESA-N 0 2 196.210 -0.244 50 0 ABAALN O=c1cnnc(NC[C@H]2CCCO2)[nH]1 5594718 351345639 /nfs/dbraw/zinc/34/56/39/351345639.db2.gz FYCJRFWMMUCNSL-ZCFIWIBFSA-N 0 2 196.210 -0.244 50 0 ABAALN [NH3+]CCCC(C(=O)[O-])C(=O)O 6854834 351354007 /nfs/dbraw/zinc/35/40/07/351354007.db2.gz RENPTINIWHSECZ-UHFFFAOYSA-N 0 2 161.157 -0.489 50 0 ABAALN CCS(=O)(=O)c1nc(N)n[nH]1 8015624 351355286 /nfs/dbraw/zinc/35/52/86/351355286.db2.gz XEQIFQYCESPDQI-UHFFFAOYSA-N 0 2 176.201 -0.820 50 0 ABAALN O=c1[nH]c2nc[nH]c(=O)c2[nH]c1=O 12660340 351366409 /nfs/dbraw/zinc/36/64/09/351366409.db2.gz HMMIQMIGJAIOAZ-UHFFFAOYSA-N 0 2 180.123 -0.876 50 0 biogenic ABAALN Cc1c(O)[nH]c(=O)[nH]c1=O 13542944 351369489 /nfs/dbraw/zinc/36/94/89/351369489.db2.gz GOMAEJQBTWAPAN-UHFFFAOYSA-N 0 2 142.114 -0.171 50 0 in-vitro ABAALN O=c1[nH]cn[nH]1 15045247 351377482 /nfs/dbraw/zinc/37/74/82/351377482.db2.gz LZTSCEYDCZBRCJ-UHFFFAOYSA-N 0 2 85.066 -0.902 50 0 in-vitro ABAALN O=Cc1c(O)nc[nH]c1=O 18203967 351385366 /nfs/dbraw/zinc/38/53/66/351385366.db2.gz LJMXTWXGOCCHQO-UHFFFAOYSA-N 0 2 140.098 -0.712 50 0 in-vitro ABAALN O=c1ccc(=O)[nH][nH]1 18181713 351385424 /nfs/dbraw/zinc/38/54/24/351385424.db2.gz BGRDGMRNKXEXQD-UHFFFAOYSA-N 0 2 112.088 -0.525 50 0 in-vitro ABAALN CCO[C@H]1C[N@@H+](C)C[C@@H]1[NH3+] 33414674 351430588 /nfs/dbraw/zinc/43/05/88/351430588.db2.gz GUKCTZQFAWVBCN-BQBZGAKWSA-N 0 2 144.218 -0.336 50 0 in-vitro ABAALN O=S(=O)(NCCO)C(F)(F)F 35610692 351452003 /nfs/dbraw/zinc/45/20/03/351452003.db2.gz ALZPKDUBPSBRMK-UHFFFAOYSA-N 0 2 193.146 -0.582 50 0 in-vitro ABAALN O=c1nc2[nH]ccn2c(=O)[nH]1 39095356 351491338 /nfs/dbraw/zinc/49/13/38/351491338.db2.gz OIWAVYDCTUEOEC-UHFFFAOYSA-N 0 2 152.113 -0.877 50 0 ABAALN O=c1cnnc2cc[nH]n12 39651378 351504371 /nfs/dbraw/zinc/50/43/71/351504371.db2.gz UPGSRMQPAZRHBW-UHFFFAOYSA-N 0 2 136.114 -0.170 50 0 ABAALN O=c1[nH]c(Br)nn1CO 98213449 351685392 /nfs/dbraw/zinc/68/53/92/351685392.db2.gz DIUUPQNEWBGOSP-UHFFFAOYSA-N 0 2 193.988 -0.304 50 0 ABAALN Cc1nnc2n1C[C@@H](C(=O)[O-])[N@H+](C)C2 307198890 351993755 /nfs/dbraw/zinc/99/37/55/351993755.db2.gz WBNZLEUKQIIYGA-LURJTMIESA-N 0 2 196.210 -0.515 50 0 ABAALN Cc1nnc2n1C[C@@H](C(=O)[O-])[N@@H+](C)C2 307198890 351993758 /nfs/dbraw/zinc/99/37/58/351993758.db2.gz WBNZLEUKQIIYGA-LURJTMIESA-N 0 2 196.210 -0.515 50 0 ABAALN Cc1nnc2n1C[C@H](C(=O)[O-])[N@H+](C)C2 307198891 351993821 /nfs/dbraw/zinc/99/38/21/351993821.db2.gz WBNZLEUKQIIYGA-ZCFIWIBFSA-N 0 2 196.210 -0.515 50 0 ABAALN Cc1nnc2n1C[C@H](C(=O)[O-])[N@@H+](C)C2 307198891 351993826 /nfs/dbraw/zinc/99/38/26/351993826.db2.gz WBNZLEUKQIIYGA-ZCFIWIBFSA-N 0 2 196.210 -0.515 50 0 ABAALN O=c1[nH]nc(SC(F)F)c(=O)[nH]1 3068995 371616976 /nfs/dbraw/zinc/61/69/76/371616976.db2.gz UNZTVEQVVGJSKG-UHFFFAOYSA-N 0 2 195.150 -0.227 50 0 ABAALN Cn1c[nH+]c(C[C@H](O)C(=O)[O-])c1 521399836 375541518 /nfs/dbraw/zinc/54/15/18/375541518.db2.gz YOKZDFGULJQDFX-LURJTMIESA-N 0 2 170.168 -0.592 50 0 ABAALN Cn1c[nH+]c(C[C@@H](O)C(=O)[O-])c1 521399845 375541818 /nfs/dbraw/zinc/54/18/18/375541818.db2.gz YOKZDFGULJQDFX-ZCFIWIBFSA-N 0 2 170.168 -0.592 50 0 ABAALN CC(C)n1c(=O)cc(O)[nH]c1=O 101885353 409448339 /nfs/dbraw/zinc/44/83/39/409448339.db2.gz ZQUORMGGVXHTPM-UHFFFAOYSA-N 0 2 170.168 -0.177 50 0 ABAALN CC(C)n1c(O)cc(=O)[nH]c1=O 101885353 409448342 /nfs/dbraw/zinc/44/83/42/409448342.db2.gz ZQUORMGGVXHTPM-UHFFFAOYSA-N 0 2 170.168 -0.177 50 0 ABAALN Cn1c(O)cc(=O)n(C)c1=O 3008697 631013840 /nfs/dbraw/zinc/01/38/40/631013840.db2.gz VVSASNKOFCZVES-UHFFFAOYSA-N 0 2 156.141 -0.573 50 0 ABAALN O=C1C=C([O-])C[N@H+](C2CC2)C1 725244540 537890827 /nfs/dbraw/zinc/89/08/27/537890827.db2.gz YNYRKVCZGXPBSD-UHFFFAOYSA-N 0 2 153.181 -0.007 50 0 ABAALN O=C1C=C([O-])C[N@@H+](C2CC2)C1 725244540 537890835 /nfs/dbraw/zinc/89/08/35/537890835.db2.gz YNYRKVCZGXPBSD-UHFFFAOYSA-N 0 2 153.181 -0.007 50 0 ABAALN CC[N@H+]1CC(=O)C=C([O-])C1 725244313 537891623 /nfs/dbraw/zinc/89/16/23/537891623.db2.gz RPIMJRDIWXRIHA-UHFFFAOYSA-N 0 2 141.170 -0.150 50 0 ABAALN CC[N@@H+]1CC(=O)C=C([O-])C1 725244313 537891627 /nfs/dbraw/zinc/89/16/27/537891627.db2.gz RPIMJRDIWXRIHA-UHFFFAOYSA-N 0 2 141.170 -0.150 50 0 ABAALN Cc1cc(=O)n2nc(C[NH3+])[n-]c2n1 100501175 537948621 /nfs/dbraw/zinc/94/86/21/537948621.db2.gz WHQAZZZCFUWCIE-UHFFFAOYSA-N 0 2 179.183 -0.403 50 0 ABAALN O=c1ccn(-c2cnccn2)[nH]1 138212624 537989692 /nfs/dbraw/zinc/98/96/92/537989692.db2.gz VCBGJCFVVQXRNG-UHFFFAOYSA-N 0 2 162.152 -0.044 50 0 ABAALN Cc1c[nH]c2nc(=O)[nH]c(=O)n12 230529100 538210064 /nfs/dbraw/zinc/21/00/64/538210064.db2.gz HTNSGUAKEYEURZ-UHFFFAOYSA-N 0 2 166.140 -0.981 50 0 ABAALN C[N@@H+]1CCO[C@@H](c2nnn[n-]2)C1 85791636 1423279674 /nfs/dbraw/zinc/27/96/74/1423279674.db2.gz VIPICHJRYPUWKD-RXMQYKEDSA-N 0 2 169.188 -0.797 50 0 ABAALN C[N@H+]1CCO[C@@H](c2nnn[n-]2)C1 85791636 1423279680 /nfs/dbraw/zinc/27/96/80/1423279680.db2.gz VIPICHJRYPUWKD-RXMQYKEDSA-N 0 2 169.188 -0.797 50 0 ABAALN C1C[NH+](CCc2nnn[n-]2)CCO1 20077655 1423285334 /nfs/dbraw/zinc/28/53/34/1423285334.db2.gz GCNXKLJPMMHBJH-UHFFFAOYSA-N 0 2 183.215 -0.926 50 0 ABAALN C1C[C@@H]2CO[C@H](c3nn[n-]n3)C[N@@H+]2C1 85791626 1423389572 /nfs/dbraw/zinc/38/95/72/1423389572.db2.gz ATAHUCUHYZEIGC-RQJHMYQMSA-N 0 2 195.226 -0.265 50 0 ABAALN C1C[C@@H]2CO[C@H](c3nn[n-]n3)C[N@H+]2C1 85791626 1423389580 /nfs/dbraw/zinc/38/95/80/1423389580.db2.gz ATAHUCUHYZEIGC-RQJHMYQMSA-N 0 2 195.226 -0.265 50 0 ABAALN CC[N@H+]1CCO[C@H](c2nnn[n-]2)C1 86653631 1424054995 /nfs/dbraw/zinc/05/49/95/1424054995.db2.gz IUGJBQBEAZNGBN-LURJTMIESA-N 0 2 183.215 -0.407 50 0 ABAALN CC[N@@H+]1CCO[C@H](c2nnn[n-]2)C1 86653631 1424054992 /nfs/dbraw/zinc/05/49/92/1424054992.db2.gz IUGJBQBEAZNGBN-LURJTMIESA-N 0 2 183.215 -0.407 50 0 ABAALN CC[N@@H+]1CCO[C@@H](c2nnn[n-]2)C1 86653632 1424077752 /nfs/dbraw/zinc/07/77/52/1424077752.db2.gz IUGJBQBEAZNGBN-ZCFIWIBFSA-N 0 2 183.215 -0.407 50 0 ABAALN CC[N@H+]1CCO[C@@H](c2nnn[n-]2)C1 86653632 1424077756 /nfs/dbraw/zinc/07/77/56/1424077756.db2.gz IUGJBQBEAZNGBN-ZCFIWIBFSA-N 0 2 183.215 -0.407 50 0 ABAALN C1C[C@H]2CO[C@@H](c3nn[n-]n3)C[N@@H+]2C1 85791633 1424098837 /nfs/dbraw/zinc/09/88/37/1424098837.db2.gz ATAHUCUHYZEIGC-NKWVEPMBSA-N 0 2 195.226 -0.265 50 0 ABAALN C1C[C@H]2CO[C@@H](c3nn[n-]n3)C[N@H+]2C1 85791633 1424098841 /nfs/dbraw/zinc/09/88/41/1424098841.db2.gz ATAHUCUHYZEIGC-NKWVEPMBSA-N 0 2 195.226 -0.265 50 0 ABAALN Nc1ccc(-c2nnn[n-]2)c[nH+]1 83428746 1424476076 /nfs/dbraw/zinc/47/60/76/1424476076.db2.gz IAGOSDIWNXIKMH-UHFFFAOYSA-N 0 2 162.156 -0.156 50 0 ABAALN C[N@@H+]1CCO[C@H](c2nnn[n-]2)C1 85791635 1424660031 /nfs/dbraw/zinc/66/00/31/1424660031.db2.gz VIPICHJRYPUWKD-YFKPBYRVSA-N 0 2 169.188 -0.797 50 0 ABAALN C[N@H+]1CCO[C@H](c2nnn[n-]2)C1 85791635 1424660037 /nfs/dbraw/zinc/66/00/37/1424660037.db2.gz VIPICHJRYPUWKD-YFKPBYRVSA-N 0 2 169.188 -0.797 50 0 ABAALN C1C[C@@H]2CO[C@@H](c3nn[n-]n3)C[N@H+]2C1 85791631 1424847331 /nfs/dbraw/zinc/84/73/31/1424847331.db2.gz ATAHUCUHYZEIGC-RNFRBKRXSA-N 0 2 195.226 -0.265 50 0 ABAALN C1C[C@@H]2CO[C@@H](c3nn[n-]n3)C[N@@H+]2C1 85791631 1424847323 /nfs/dbraw/zinc/84/73/23/1424847323.db2.gz ATAHUCUHYZEIGC-RNFRBKRXSA-N 0 2 195.226 -0.265 50 0 ABAALN CCc1nn2c(=O)c(N)c(C)nc2[nH]1 105601758 572760641 /nfs/dbraw/zinc/76/06/41/572760641.db2.gz ATTSZSWZOXAVSL-UHFFFAOYSA-N 0 2 193.210 -0.129 50 0 ABAALN O=CN[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 35024675 574414314 /nfs/dbraw/zinc/41/43/14/574414314.db2.gz WFQVSLVQIFFQQN-LURJTMIESA-N 0 2 183.167 -0.849 50 0 endogenous,in-vitro ABAALN O=CN[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 35024675 574414315 /nfs/dbraw/zinc/41/43/15/574414315.db2.gz WFQVSLVQIFFQQN-LURJTMIESA-N 0 2 183.167 -0.849 50 0 endogenous,in-vitro ABAALN