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-])N1CCOC[C@@H]1c1nnn[n-]1 167985743 1441474789 /nfs/dbraw/zinc/47/47/89/1441474789.db2.gz QUDBVWBVISNWCN-SCSAIBSYSA-N -2 1 199.170 -0.749 10 0 ABAEML C[C@@H](Nc1nn[n-]n1)c1n[nH]c(=O)[n-]1 693727169 1441807422 /nfs/dbraw/zinc/80/74/22/1441807422.db2.gz GJGBIYXKBRKMRW-UWTATZPHSA-N -2 1 196.174 -0.804 10 0 ABAEML CCO[C@H](CC(=O)[O-])c1nnn[n-]1 209115285 1441854185 /nfs/dbraw/zinc/85/41/85/1441854185.db2.gz UKVJHMLSVLFLSX-SCSAIBSYSA-N -2 1 186.171 -0.248 10 0 ABAEML CN(Cc1nnn[n-]1)C1(C(=O)[O-])CC1 720117282 1442163132 /nfs/dbraw/zinc/16/31/32/1442163132.db2.gz AGSPYYVSIJXQPZ-UHFFFAOYSA-N -2 1 197.198 -0.751 10 0 ABAEML C[C@@H](Nc1nnn[n-]1)C(=O)[O-] 140502665 1442269833 /nfs/dbraw/zinc/26/98/33/1442269833.db2.gz JKHPZKGODSIVNY-UWTATZPHSA-N -2 1 157.133 -0.915 10 0 ABAEML CCCONC(=O)CCc1nn[n-]n1 869084697 583339684 /nfs/dbraw/zinc/33/96/84/583339684.db2.gz FWKAEBPURNWZNG-UHFFFAOYSA-N -2 1 199.214 -0.410 10 0 ABAEML CCCONC(=O)CCc1nn[nH]n1 869084697 583339688 /nfs/dbraw/zinc/33/96/88/583339688.db2.gz FWKAEBPURNWZNG-UHFFFAOYSA-N -2 1 199.214 -0.410 10 0 ABAEML O=C([O-])CN(Cc1nnn[n-]1)C1CC1 95122778 1443206439 /nfs/dbraw/zinc/20/64/39/1443206439.db2.gz UJFBWWXYKWXQJS-UHFFFAOYSA-N -2 1 197.198 -0.751 10 0 ABAEML CC(C)[N@@H+](CC(=O)[O-])Cc1nnn[n-]1 95207574 1443524745 /nfs/dbraw/zinc/52/47/45/1443524745.db2.gz SZHNDQORLIHKKK-UHFFFAOYSA-N -2 1 199.214 -0.505 10 0 ABAEML C=C(C(=O)[O-])[P@](=O)([O-])O 38610960 166111714 /nfs/dbraw/zinc/11/17/14/166111714.db2.gz XQOVFYPQIFBNBM-UHFFFAOYSA-N -2 1 152.042 -0.238 10 0 ABAEML C=C(C(=O)[O-])[P@@](=O)([O-])O 38610960 166111716 /nfs/dbraw/zinc/11/17/16/166111716.db2.gz XQOVFYPQIFBNBM-UHFFFAOYSA-N -2 1 152.042 -0.238 10 0 ABAEML COCCOc1nc(C(=O)[O-])n[n-]1 118157236 168170893 /nfs/dbraw/zinc/17/08/93/168170893.db2.gz YFHJAXXFAJRAJA-UHFFFAOYSA-N -2 1 187.155 -0.472 10 0 ABAEML COCc1nc(C)c(C(=O)[O-])c(=O)[n-]1 19518380 168196170 /nfs/dbraw/zinc/19/61/70/168196170.db2.gz VMHNPFIIAGXGCB-UHFFFAOYSA-N -2 1 198.178 -0.077 10 0 ABAEML COCc1nc(C(=O)[O-])cc(=O)[n-]1 58035976 168196209 /nfs/dbraw/zinc/19/62/09/168196209.db2.gz KSGLUJMJPNTIQP-UHFFFAOYSA-N -2 1 184.151 -0.386 10 0 ABAEML CO[P@](=O)([O-])CC(=O)[O-] 3626072 168221488 /nfs/dbraw/zinc/22/14/88/168221488.db2.gz SZNLOKORAXUTRM-UHFFFAOYSA-N -2 1 154.058 -0.097 10 0 ABAEML COc1nc(C(=O)[O-])n[n-]1 107324480 168290221 /nfs/dbraw/zinc/29/02/21/168290221.db2.gz BTZYHPRHXJYSMJ-UHFFFAOYSA-N -2 1 143.102 -0.489 10 0 ABAEML CS(=O)(=O)c1cc(C(=O)[O-])n[n-]1 82390650 168295912 /nfs/dbraw/zinc/29/59/12/168295912.db2.gz DALJCMKWECQPEL-UHFFFAOYSA-N -2 1 190.180 -0.489 10 0 ABAEML C[C@@H](C[P@](=O)([O-])O)[C@H]([NH3+])C(=O)[O-] 34762736 168351891 /nfs/dbraw/zinc/35/18/91/168351891.db2.gz WPXHNEBMGCFKFJ-IMJSIDKUSA-N -2 1 197.127 -0.788 10 0 ABAEML C[C@@H](C[P@](=O)([O-])O)[C@@H]([NH3+])C(=O)[O-] 39168999 168352405 /nfs/dbraw/zinc/35/24/05/168352405.db2.gz WPXHNEBMGCFKFJ-IUYQGCFVSA-N -2 1 197.127 -0.788 10 0 ABAEML C[C@@H](C[C@H]([NH3+])C(=O)[O-])[P@](=O)([O-])O 39268864 168353544 /nfs/dbraw/zinc/35/35/44/168353544.db2.gz PQBJVRCZELANII-IMJSIDKUSA-N -2 1 197.127 -0.645 10 0 ABAEML C[C@@H](NC[P@](=O)([O-])O)C(=O)[O-] 26723542 168382287 /nfs/dbraw/zinc/38/22/87/168382287.db2.gz RASUWBZHFDVNCQ-GSVOUGTGSA-N -2 1 183.100 -0.816 10 0 ABAEML C[C@@H]([NH2+]CP(=O)([O-])[O-])C(=O)[O-] 26723542 168382289 /nfs/dbraw/zinc/38/22/89/168382289.db2.gz RASUWBZHFDVNCQ-GSVOUGTGSA-N -2 1 183.100 -0.816 10 0 ABAEML Cn1[n-]cc(CC(=O)[O-])c1=O 106168605 169063048 /nfs/dbraw/zinc/06/30/48/169063048.db2.gz WRKPUMXOFAKAKK-UHFFFAOYSA-N -2 1 156.141 -0.247 10 0 ABAEML N[C@@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-] 13347557 169241756 /nfs/dbraw/zinc/24/17/56/169241756.db2.gz OZYCMBRXDKOFGB-HYLWAGPFSA-N -2 1 179.559 -0.394 10 0 ABAEML N[C@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-] 5112572 169262575 /nfs/dbraw/zinc/26/25/75/169262575.db2.gz OZYCMBRXDKOFGB-XDSMRRFISA-N -2 1 179.559 -0.394 10 0 in-vitro ABAEML Nc1c(C(=O)[O-])[n-][nH]c1=O 39083168 169282576 /nfs/dbraw/zinc/28/25/76/169282576.db2.gz IWKFNEAZYQKHEM-UHFFFAOYSA-N -2 1 143.102 -0.604 10 0 ABAEML O=C([O-])CC[P@H](=O)[O-] 5827674 169339066 /nfs/dbraw/zinc/33/90/66/169339066.db2.gz OVBRWILBZHYAOR-UHFFFAOYSA-N -2 1 138.059 -0.072 10 0 ABAEML O=C([O-])CCc1nc([O-])cc(=O)[nH]1 5286139 169339815 /nfs/dbraw/zinc/33/98/15/169339815.db2.gz ZXDDHHLQTSGIOP-UHFFFAOYSA-N -2 1 184.151 -0.095 10 0 ABAEML O=C([O-])CNC[P@@H](=O)[O-] 26731000 169341400 /nfs/dbraw/zinc/34/14/00/169341400.db2.gz GFAOLYZJWMGMSN-UHFFFAOYSA-N -2 1 153.074 -0.915 10 0 ABAEML O=C([O-])CNC[P@H](=O)[O-] 26731000 169341402 /nfs/dbraw/zinc/34/14/02/169341402.db2.gz GFAOLYZJWMGMSN-UHFFFAOYSA-N -2 1 153.074 -0.915 10 0 ABAEML O=C([O-])C[C@@H](C(=O)[O-])[P@@](=O)([O-])O 20157024 169342474 /nfs/dbraw/zinc/34/24/74/169342474.db2.gz KMDMOMDSEVTJTI-REOHCLBHSA-N -3 1 198.067 -0.908 10 0 ABAEML O=C([O-])C[C@H](C(=O)[O-])[P@@](=O)([O-])O 20157027 169343344 /nfs/dbraw/zinc/34/33/44/169343344.db2.gz KMDMOMDSEVTJTI-UWTATZPHSA-N -4 1 198.067 -0.908 10 0 ABAEML O=C([O-])Cc1n[n-]c(=S)[nH]1 39236525 169343821 /nfs/dbraw/zinc/34/38/21/169343821.db2.gz OYLWNIRWHSRRDC-UHFFFAOYSA-N -2 1 159.170 -0.280 10 0 ABAEML O=C([O-])Cc1n[nH]c(=S)[n-]c1=O 16887343 169344684 /nfs/dbraw/zinc/34/46/84/169344684.db2.gz LZEJMYHQLHGHCA-UHFFFAOYSA-N -2 1 187.180 -0.133 10 0 ABAEML O=C([O-])Cc1o[nH]c(=O)c1C(=O)[O-] 74279716 169344737 /nfs/dbraw/zinc/34/47/37/169344737.db2.gz NINIZQOLTJQEQM-UHFFFAOYSA-N -2 1 187.107 -0.295 10 0 ABAEML O=C([O-])Cc1ncc([O-])cn1 82407177 169345205 /nfs/dbraw/zinc/34/52/05/169345205.db2.gz UNPOGGVVPUXMGL-UHFFFAOYSA-N -2 1 154.125 -0.191 10 0 ABAEML O=C([O-])C(=O)[P@H](=O)[O-] 98091080 169346302 /nfs/dbraw/zinc/34/63/02/169346302.db2.gz HXSDRHCSZUCYDJ-REOHCLBHSA-N -2 1 138.015 -0.438 10 0 ABAEML O=C([O-])C(=O)[P@H](=O)[O-] 98091081 169351194 /nfs/dbraw/zinc/35/11/94/169351194.db2.gz HXSDRHCSZUCYDJ-UWTATZPHSA-N -2 1 138.015 -0.438 10 0 ABAEML O=C([O-])c1cc([O-])n(O)c(=O)c1 84668385 169356906 /nfs/dbraw/zinc/35/69/06/169356906.db2.gz BVKXWYAEPLDKAF-UHFFFAOYSA-N -2 1 171.108 -0.511 10 0 ABAEML O=C([O-])c1cc(O)n([O-])c(=O)c1 84668385 169356907 /nfs/dbraw/zinc/35/69/07/169356907.db2.gz BVKXWYAEPLDKAF-UHFFFAOYSA-N -2 1 171.108 -0.511 10 0 ABAEML O=C([O-])c1cnc(CO)[n-]c1=O 40543676 169359774 /nfs/dbraw/zinc/35/97/74/169359774.db2.gz AZZXDGFSEDRGEB-UHFFFAOYSA-N -2 1 170.124 -0.627 10 0 ABAEML O=C([O-])C(=O)Nc1n[n-]c(=S)[nH]1 45820101 171093083 /nfs/dbraw/zinc/09/30/83/171093083.db2.gz QYNIQIAZJPPLRM-UHFFFAOYSA-N -2 1 188.168 -0.510 10 0 ABAEML O=C([O-])c1[n-]c(=O)nc2nc[nH]c12 49805601 171095040 /nfs/dbraw/zinc/09/50/40/171095040.db2.gz VXERKIOQXCRBSM-UHFFFAOYSA-N -2 1 180.123 -0.243 10 0 ABAEML O=C([O-])Cc1[n-][nH]c(=O)c1C(=O)[O-] 74280759 171112173 /nfs/dbraw/zinc/11/21/73/171112173.db2.gz BQOTUPXWASTYHN-UHFFFAOYSA-N -3 1 186.123 -0.559 10 0 ABAEML COc1nc([O-])cc(=O)[n-]1 100085149 171143640 /nfs/dbraw/zinc/14/36/40/171143640.db2.gz NPYOUSBUDWWLBR-UHFFFAOYSA-N -2 1 142.114 -0.965 10 0 ABAEML O=C([O-])CON=c1nc[n-]s1 219128303 344420107 /nfs/dbraw/zinc/42/01/07/344420107.db2.gz MZEOEASRXVNUPU-UHFFFAOYSA-N -2 1 175.169 -0.034 10 0 ABAEML CO[C@@H](CC(=O)[O-])[P@](=O)([O-])O 219370295 344422915 /nfs/dbraw/zinc/42/29/15/344422915.db2.gz ONGOACWWGNEKHN-SCSAIBSYSA-N -2 1 184.084 -0.389 10 0 ABAEML O=C([O-])N1CCO[C@@H](c2nn[n-]n2)C1 616678267 347167234 /nfs/dbraw/zinc/16/72/34/347167234.db2.gz WKVZFBSOVAGWMA-SCSAIBSYSA-N -2 1 199.170 -0.749 10 0 ABAEML Cn1cnc(C(=O)[O-])c([O-])c1=O 307432458 229141171 /nfs/dbraw/zinc/14/11/71/229141171.db2.gz ZKTIYMDBPIGRQI-UHFFFAOYSA-N -2 1 170.124 -0.816 10 0 ABAEML O=C([O-])[C@H]1CCc2[n-][nH]c(=O)c2C1 107304353 325619405 /nfs/dbraw/zinc/61/94/05/325619405.db2.gz FIIKKXQBOZCVNE-CRCLSJGQSA-N -2 1 182.179 -0.027 10 0 ABAEML O=C([O-])[C@H]1CCc2[n-][nH]c(=O)c2C1 107304355 325619639 /nfs/dbraw/zinc/61/96/39/325619639.db2.gz FIIKKXQBOZCVNE-WHFBIAKZSA-N -2 1 182.179 -0.027 10 0 ABAEML O=C([O-])[C@@H]1CCc2[n-][nH]c(=O)c2C1 107304348 325619650 /nfs/dbraw/zinc/61/96/50/325619650.db2.gz FIIKKXQBOZCVNE-RFZPGFLSSA-N -2 1 182.179 -0.027 10 0 ABAEML CC(=O)[C@@H](O)P(=O)([O-])[O-] 2540478 342975880 /nfs/dbraw/zinc/97/58/80/342975880.db2.gz KSYYQRBYOSWYSX-VKHMYHEASA-N -2 1 154.058 -0.929 10 0 ABAEML O=C([O-])/C=C/[P@@](=O)([O-])O 39271712 343209315 /nfs/dbraw/zinc/20/93/15/343209315.db2.gz UEESZGROXGKCAU-OWOJBTEDSA-N -2 1 152.042 -0.238 10 0 ABAEML Cc1nc(N)c(OCC(=O)[O-])c(=O)[n-]1 39369777 343211088 /nfs/dbraw/zinc/21/10/88/343211088.db2.gz MQWIXXOFZUVDMN-UHFFFAOYSA-N -2 1 199.166 -0.876 10 0 ABAEML O=c1cc([O-])nc(-c2ccncn2)[n-]1 69638262 343430404 /nfs/dbraw/zinc/43/04/04/343430404.db2.gz MBKKYBRQMLINOD-UHFFFAOYSA-N -2 1 190.162 -0.068 10 0 ABAEML Cn1[n-]c(=O)nc1SCC(=O)[O-] 127834072 343819766 /nfs/dbraw/zinc/81/97/66/343819766.db2.gz QUBWHUIGUXAOPY-UHFFFAOYSA-N -2 1 189.196 -0.303 10 0 ABAEML O=C([O-])[C@@H]1CN(C(=O)[O-])CCN1 138881501 343990842 /nfs/dbraw/zinc/99/08/42/343990842.db2.gz SUDYQKKBKMGXKU-BYPYZUCNSA-N -2 1 174.156 -0.977 10 0 ABAEML O=C([O-])[C@H]1CN(C(=O)[O-])CCN1 138881432 343991053 /nfs/dbraw/zinc/99/10/53/343991053.db2.gz SUDYQKKBKMGXKU-SCSAIBSYSA-N -2 1 174.156 -0.977 10 0 ABAEML O=c1cc([O-])nc2cc[n-]n12 141319286 344005444 /nfs/dbraw/zinc/00/54/44/344005444.db2.gz JEIURUQGBLMNON-UHFFFAOYSA-N -2 1 151.125 -0.272 10 0 ABAEML O=C([O-])[C@H]1CNCCN1C(=O)[O-] 144988939 344030959 /nfs/dbraw/zinc/03/09/59/344030959.db2.gz IEYMNLYRGAFFMR-SCSAIBSYSA-N -2 1 174.156 -0.977 10 0 ABAEML Cc1nc(C(=O)[O-])c([O-])c(=O)n1C 146056372 344038197 /nfs/dbraw/zinc/03/81/97/344038197.db2.gz YAYGAJOYBIVIRD-UHFFFAOYSA-N -2 1 184.151 -0.507 10 0 ABAEML O=C([O-])CCc1cc([O-])c(=O)[nH]n1 148110276 344048039 /nfs/dbraw/zinc/04/80/39/344048039.db2.gz IXOGISJWMNIUNC-UHFFFAOYSA-N -2 1 184.151 -0.507 10 0 ABAEML O=C([O-])[C@@H]1CNCCN1C(=O)[O-] 149615211 344068662 /nfs/dbraw/zinc/06/86/62/344068662.db2.gz IEYMNLYRGAFFMR-BYPYZUCNSA-N -2 1 174.156 -0.977 10 0 ABAEML Nc1n[n-]c(-c2nc(C(=O)[O-])no2)n1 159533675 344147077 /nfs/dbraw/zinc/14/70/77/344147077.db2.gz BOBAQZUTJSSOTR-UHFFFAOYSA-N -2 1 196.126 -0.865 10 0 ABAEML O=C([O-])CNC(=O)c1ccncc1[O-] 162771275 344213684 /nfs/dbraw/zinc/21/36/84/344213684.db2.gz APUNAKCOAPYKCZ-UHFFFAOYSA-N -2 1 196.162 -0.398 10 0 ABAEML CO[C@H](CC(=O)[O-])[P@](=O)([O-])O 219370374 344422992 /nfs/dbraw/zinc/42/29/92/344422992.db2.gz ONGOACWWGNEKHN-BYPYZUCNSA-N -2 1 184.084 -0.389 10 0 ABAEML CC(=O)[C@H](O)P(=O)([O-])[O-] 238065262 344792600 /nfs/dbraw/zinc/79/26/00/344792600.db2.gz KSYYQRBYOSWYSX-GSVOUGTGSA-N -2 1 154.058 -0.929 10 0 ABAEML O=C([O-])C=Cc1cc(=O)[nH][n-]1 306430165 345288586 /nfs/dbraw/zinc/28/85/86/345288586.db2.gz PJBMBSVYGIGZJE-OWOJBTEDSA-N -2 1 154.125 -0.497 10 0 ABAEML C[C@H]1CCN1C(C(=O)[O-])C(=O)[O-] 306449415 345309465 /nfs/dbraw/zinc/30/94/65/345309465.db2.gz MFQVXNIIOSTMRG-BYPYZUCNSA-N -2 1 173.168 -0.382 10 0 ABAEML C[C@@H]1CCN1C(C(=O)[O-])C(=O)[O-] 306449416 345309483 /nfs/dbraw/zinc/30/94/83/345309483.db2.gz MFQVXNIIOSTMRG-SCSAIBSYSA-N -2 1 173.168 -0.382 10 0 ABAEML CO[N-]C(=O)c1cc([O-])cc(=O)o1 307262539 345932609 /nfs/dbraw/zinc/93/26/09/345932609.db2.gz SLDJEPRPHIGXMM-UHFFFAOYSA-N -2 1 185.135 -0.363 10 0 ABAEML O=C1[N-][N-]S(=O)(=O)c2occc21 584880368 346747171 /nfs/dbraw/zinc/74/71/71/346747171.db2.gz DYVDGCZFTBIWLC-UHFFFAOYSA-N -2 1 188.164 -0.784 10 0 ABAEML O=C([O-])N1CC[C@H](c2nn[n-]n2)C1 616610835 347115666 /nfs/dbraw/zinc/11/56/66/347115666.db2.gz YQLHYTSFHHUMND-BYPYZUCNSA-N -2 1 183.171 -0.333 10 0 ABAEML O=C([O-])N1CC[C@@H](c2nn[n-]n2)C1 616612234 347117502 /nfs/dbraw/zinc/11/75/02/347117502.db2.gz YQLHYTSFHHUMND-SCSAIBSYSA-N -2 1 183.171 -0.333 10 0 ABAEML O=C([O-])N1CCO[C@H](c2nn[n-]n2)C1 616643683 347144285 /nfs/dbraw/zinc/14/42/85/347144285.db2.gz WKVZFBSOVAGWMA-BYPYZUCNSA-N -2 1 199.170 -0.749 10 0 ABAEML Cn1[n-]cc(CC(=O)[O-])c1=O 74342590 351620852 /nfs/dbraw/zinc/62/08/52/351620852.db2.gz JJADEOLWOQXSRG-UHFFFAOYSA-N -2 1 156.141 -0.660 10 0 ABAEML C[P@](=O)([O-])OCC(=O)[O-] 199426084 351779339 /nfs/dbraw/zinc/77/93/39/351779339.db2.gz JDWFFXMFDDOEQV-UHFFFAOYSA-N -2 1 154.058 -0.097 10 0 ABAEML Cc1nc(=Nc2nn[n-]n2)s[n-]1 575451916 352216284 /nfs/dbraw/zinc/21/62/84/352216284.db2.gz XLRUVAWNWBCKFN-UHFFFAOYSA-N -2 1 183.200 -0.475 10 0 ABAEML Cc1noc(=Nc2nnn[n-]2)[n-]1 575468103 352273331 /nfs/dbraw/zinc/27/33/31/352273331.db2.gz QHNFCDWTNFBSQZ-UHFFFAOYSA-N -2 1 167.132 -0.943 10 0 ABAEML CCO[C@@H](C(=O)[O-])[P@H](=O)[O-] 255004238 371737376 /nfs/dbraw/zinc/73/73/76/371737376.db2.gz VDKWZMUZYWXUEX-SCSAIBSYSA-N -2 1 168.085 -0.099 10 0 ABAEML CCO[C@H](C(=O)[O-])[P@H](=O)[O-] 255004237 371737464 /nfs/dbraw/zinc/73/74/64/371737464.db2.gz VDKWZMUZYWXUEX-BYPYZUCNSA-N -2 1 168.085 -0.099 10 0 ABAEML O=C([O-])Cn1[n-]ccc1=O 250179691 375432469 /nfs/dbraw/zinc/43/24/69/375432469.db2.gz QBWDRXSKXYIESJ-UHFFFAOYSA-N -2 1 142.114 -0.327 10 0 ABAEML O=C([O-])C1=CS(=O)(=O)C(=O)[N-]1 257960953 573184083 /nfs/dbraw/zinc/18/40/83/573184083.db2.gz YJAJVSBSBJHWRY-UHFFFAOYSA-N -2 1 177.137 -0.745 10 0 ABAEML O=C([O-])[C@@H]1Cc2[n-][nH]c(=O)c2N1 82854015 573236994 /nfs/dbraw/zinc/23/69/94/573236994.db2.gz JEMLVEIMNUUZKE-VKHMYHEASA-N -2 1 169.140 -0.464 10 0 ABAEML C[C@@H](C[C@H](O)CO)[P@](=O)([O-])O 238398592 573446654 /nfs/dbraw/zinc/44/66/54/573446654.db2.gz AUHJQNDDAPPNHY-WHFBIAKZSA-N -2 1 184.128 -0.704 10 0 ABAEML O=C([O-])CN1CCC[P@]1(=O)[O-] 142654626 573457559 /nfs/dbraw/zinc/45/75/59/573457559.db2.gz WRZUCHHKTDCCSU-UHFFFAOYSA-N -2 1 179.112 -0.038 10 0 ABAEML O=C([O-])[C@H]1CO[P@](=O)([O-])O1 143212586 573739329 /nfs/dbraw/zinc/73/93/29/573739329.db2.gz NIKBQFYQVLGFGA-UWTATZPHSA-N -2 1 168.041 -0.413 10 0 ABAEML O=C([O-])CCn1nc[n-]c1=O 108331774 573754403 /nfs/dbraw/zinc/75/44/03/573754403.db2.gz SZSGOWNDBQFQDV-UHFFFAOYSA-N -2 1 157.129 -0.954 10 0 ABAEML Cn1c(=S)[n-]nc(C(=O)[O-])c1=O 238527341 573830936 /nfs/dbraw/zinc/83/09/36/573830936.db2.gz VKOCZBQDDHCFFG-UHFFFAOYSA-N -2 1 187.180 -0.464 10 0 ABAEML O=c1[n-]c(CNC2CC2)nc([O-])c1F 87645294 573991473 /nfs/dbraw/zinc/99/14/73/573991473.db2.gz AUSBGAQCBSORLQ-UHFFFAOYSA-N -2 1 199.185 -0.133 10 0 ABAEML CO[P@](=O)([O-])NCC(=O)[O-] 139725391 571974738 /nfs/dbraw/zinc/97/47/38/571974738.db2.gz LIJRZMXBIYZWJX-UHFFFAOYSA-N -2 1 169.073 -0.593 10 0 ABAEML CSC1=NS(=O)(=O)[N-]C(=O)[N-]1 34501223 572088570 /nfs/dbraw/zinc/08/85/70/572088570.db2.gz NUNYGSDEDAIPRY-UHFFFAOYSA-N -2 1 195.225 -0.533 10 0 ABAEML CCCNC(=O)C[P@](=O)([O-])O 141333978 572483317 /nfs/dbraw/zinc/48/33/17/572483317.db2.gz VZCMSDXGVPNVPC-UHFFFAOYSA-N -2 1 181.128 -0.310 10 0 ABAEML O=C([O-])[C@@H]1Cc2[n-][nH]c(=O)c2C1 74334821 572660428 /nfs/dbraw/zinc/66/04/28/572660428.db2.gz XPIMVMPYZMMZTG-VKHMYHEASA-N -2 1 168.152 -0.085 10 0 ABAEML CC[C@H]([NH3+])C(=O)C[P@](=O)([O-])O 196583372 572979667 /nfs/dbraw/zinc/97/96/67/572979667.db2.gz BCEZHSDFBCTNAY-BYPYZUCNSA-N -2 1 181.128 -0.530 10 0 ABAEML Cc1c([O-])n(C)nc(C(=O)[O-])c1=O 113713666 573031549 /nfs/dbraw/zinc/03/15/49/573031549.db2.gz VHSWOYBVPBDEIX-UHFFFAOYSA-N -2 1 184.151 -0.507 10 0 ABAEML O=C([O-])[C@@]([O-])(F)C(F)F 104717724 573219018 /nfs/dbraw/zinc/21/90/18/573219018.db2.gz AHSSPRXFPKCWKU-GSVOUGTGSA-N -2 1 144.048 -0.006 10 0 ABAEML CCC1CN(C(C(=O)[O-])C(=O)[O-])C1 308348626 573323790 /nfs/dbraw/zinc/32/37/90/573323790.db2.gz XFWDQLVOZXYIAQ-UHFFFAOYSA-N -2 1 187.195 -0.134 10 0 ABAEML O=C([O-])CCc1cc(=O)o[n-]1 107220601 573423568 /nfs/dbraw/zinc/42/35/68/573423568.db2.gz PLKMBVZTOJUPSU-UHFFFAOYSA-N -2 1 157.125 -0.015 10 0 ABAEML O=S(=O)([O-])[N-]CC(F)(F)F 141233872 572926082 /nfs/dbraw/zinc/92/60/82/572926082.db2.gz LODKCHOCDCQNJD-UHFFFAOYSA-N -2 1 179.119 -0.059 10 0 ABAEML CCc1c([O-])nc(C(=O)OC)[n-]c1=O 85446718 573037852 /nfs/dbraw/zinc/03/78/52/573037852.db2.gz HIGFGUNEEHWTQZ-UHFFFAOYSA-N -2 1 198.178 -0.176 10 0 ABAEML O=C([O-])[C@]([O-])(F)C(F)F 104717719 573217394 /nfs/dbraw/zinc/21/73/94/573217394.db2.gz AHSSPRXFPKCWKU-VKHMYHEASA-N -2 1 144.048 -0.006 10 0 ABAEML C[C@@H](C[C@@H](O)CO)[P@](=O)([O-])O 238393052 573430228 /nfs/dbraw/zinc/43/02/28/573430228.db2.gz AUHJQNDDAPPNHY-CRCLSJGQSA-N -2 1 184.128 -0.704 10 0 ABAEML [NH3+][C@@H](CCC(=O)[O-])C[P@](=O)([O-])O 238666269 573460052 /nfs/dbraw/zinc/46/00/52/573460052.db2.gz NXGNFMRJGJLFGC-BYPYZUCNSA-N -2 1 197.127 -0.644 10 0 ABAEML Nc1[n-]cnc2nnc(C(=O)[O-])c1-2 223218862 573640353 /nfs/dbraw/zinc/64/03/53/573640353.db2.gz GSMKCZLGMLOTBO-UHFFFAOYSA-N -2 1 179.139 -0.367 10 0 ABAEML Nc1nc[n-]c2nnc(C(=O)[O-])c1-2 223218862 573640360 /nfs/dbraw/zinc/64/03/60/573640360.db2.gz GSMKCZLGMLOTBO-UHFFFAOYSA-N -2 1 179.139 -0.367 10 0 ABAEML O=C([O-])C1=CS(=O)(=O)C([S-])=N1 257852352 573730708 /nfs/dbraw/zinc/73/07/08/573730708.db2.gz CBUZRARMXPQZCA-UHFFFAOYSA-N -2 1 193.205 -0.373 10 0 ABAEML O=C([O-])[C@@H]1CC([O-])=NO1 257873214 573747606 /nfs/dbraw/zinc/74/76/06/573747606.db2.gz YNYHJSOAZDQWAY-REOHCLBHSA-N -2 1 131.087 -0.269 10 0 ABAEML O=C([O-])[C@H]1CC([O-])=NO1 257873217 573747639 /nfs/dbraw/zinc/74/76/39/573747639.db2.gz YNYHJSOAZDQWAY-UWTATZPHSA-N -2 1 131.087 -0.269 10 0 ABAEML CC(=O)[C@](C)(O)P(=O)([O-])[O-] 238098285 573760133 /nfs/dbraw/zinc/76/01/33/573760133.db2.gz DUMBMNXVPWNZGL-SCSAIBSYSA-N -2 1 168.085 -0.538 10 0 ABAEML CC(C)Oc1nc([O-])cc(=O)[n-]1 238186459 573920826 /nfs/dbraw/zinc/92/08/26/573920826.db2.gz QMEXIILAWMPGSH-UHFFFAOYSA-N -2 1 170.168 -0.186 10 0 ABAEML O=C([O-])Cc1cc(=O)o[n-]1 104086249 573954555 /nfs/dbraw/zinc/95/45/55/573954555.db2.gz SYRSNTMCCUHBTD-UHFFFAOYSA-N -2 1 143.098 -0.405 10 0 in-vitro ABAEML N[C@@H](C(=O)[O-])c1cc(C(=O)[O-])ccn1 104477982 573998052 /nfs/dbraw/zinc/99/80/52/573998052.db2.gz KLNACMUYVUQIEG-ZCFIWIBFSA-N -2 1 196.162 -0.136 10 0 ABAEML N[C@H](C(=O)[O-])c1ncccc1C(=O)[O-] 104478760 573998119 /nfs/dbraw/zinc/99/81/19/573998119.db2.gz UKHFHBQYLAGQNO-YFKPBYRVSA-N -2 1 196.162 -0.136 10 0 ABAEML N[C@@H](C(=O)[O-])c1cccc(C(=O)[O-])n1 104477972 574000931 /nfs/dbraw/zinc/00/09/31/574000931.db2.gz IXGTZFJZWOYIEI-ZCFIWIBFSA-N -2 1 196.162 -0.136 10 0 ABAEML O=C([O-])CCCCc1nnn[n-]1 95122234 1423234664 /nfs/dbraw/zinc/23/46/64/1423234664.db2.gz DHGDPWVJCOMSTO-UHFFFAOYSA-N -2 1 170.172 -0.003 10 0 ABAEML O=c1[n-]c(SCc2nnn[n-]2)n[nH]1 306421601 1423320666 /nfs/dbraw/zinc/32/06/66/1423320666.db2.gz ZYHMHMDPYMCJMU-UHFFFAOYSA-N -2 1 199.199 -0.684 10 0 ABAEML O=C([O-])[C@H]1CCCO[C@H]1c1nnn[n-]1 307062484 1423332179 /nfs/dbraw/zinc/33/21/79/1423332179.db2.gz PCLRGMYSRSBQHY-CRCLSJGQSA-N -2 1 198.182 -0.248 10 0 ABAEML C[C@@H](C(=O)[O-])N(C)Cc1nn[n-]n1 95203183 1423419745 /nfs/dbraw/zinc/41/97/45/1423419745.db2.gz FLPITCPIHYQJKL-BYPYZUCNSA-N -2 1 185.187 -0.895 10 0 ABAEML O=C([O-])c1[nH]cnc1-c1nn[n-]n1 95148894 1423431775 /nfs/dbraw/zinc/43/17/75/1423431775.db2.gz CEOAFYKOQHBBOB-UHFFFAOYSA-N -2 1 180.127 -0.712 10 0 ABAEML O=C([O-])c1nc[nH]c1-c1nnn[n-]1 95148894 1423431778 /nfs/dbraw/zinc/43/17/78/1423431778.db2.gz CEOAFYKOQHBBOB-UHFFFAOYSA-N -2 1 180.127 -0.712 10 0 ABAEML O=C([O-])c1cn(Cc2nn[n-]n2)cn1 95337611 1423435113 /nfs/dbraw/zinc/43/51/13/1423435113.db2.gz GTNSZFOTBWJWOP-UHFFFAOYSA-N -2 1 194.154 -0.857 10 0 ABAEML CC[C@@H](C(=O)[O-])c1nnn[n-]1 71605851 1423436728 /nfs/dbraw/zinc/43/67/28/1423436728.db2.gz IQLCQQXYCNNYFN-GSVOUGTGSA-N -2 1 156.145 -0.222 10 0 ABAEML O=C([O-])[C@H](NCc1nnn[n-]1)C1CC1 95120600 1423444781 /nfs/dbraw/zinc/44/47/81/1423444781.db2.gz QVSCDCUDWPCEMB-ZCFIWIBFSA-N -2 1 197.198 -0.848 10 0 ABAEML C[C@@H](Cc1nnn[n-]1)C(=O)[O-] 95238902 1423458380 /nfs/dbraw/zinc/45/83/80/1423458380.db2.gz KPWAOFHMUXXBLC-VKHMYHEASA-N -2 1 156.145 -0.537 10 0 ABAEML C(Sc1nnn[n-]1)c1nnn[n-]1 95121933 1423465034 /nfs/dbraw/zinc/46/50/34/1423465034.db2.gz SDLMGBYIVQBPEX-UHFFFAOYSA-N -2 1 184.188 -0.995 10 0 ABAEML C(Sc1nn[n-]n1)c1nn[n-]n1 95121933 1423465038 /nfs/dbraw/zinc/46/50/38/1423465038.db2.gz SDLMGBYIVQBPEX-UHFFFAOYSA-N -2 1 184.188 -0.995 10 0 ABAEML C(Sc1nn[n-]n1)c1nnn[n-]1 95121933 1423465042 /nfs/dbraw/zinc/46/50/42/1423465042.db2.gz SDLMGBYIVQBPEX-UHFFFAOYSA-N -2 1 184.188 -0.995 10 0 ABAEML C[C@H](N[C@@H](C)c1nnn[n-]1)C(=O)[O-] 85231273 1423470093 /nfs/dbraw/zinc/47/00/93/1423470093.db2.gz GRIOEJXRXYEKBW-IMJSIDKUSA-N -2 1 185.187 -0.677 10 0 ABAEML C(=CCc1nnn[n-]1)Cc1nnn[n-]1 38635417 1423477997 /nfs/dbraw/zinc/47/79/97/1423477997.db2.gz HFEJGPOJWWISRP-OWOJBTEDSA-N -2 1 192.186 -0.946 10 0 ABAEML O=C([O-])[C@@H]1CCN(Cc2nn[n-]n2)C1 95127319 1423476297 /nfs/dbraw/zinc/47/62/97/1423476297.db2.gz PIPMUPDFNVDYSQ-RXMQYKEDSA-N -2 1 197.198 -0.894 10 0 ABAEML C(=CCc1nn[n-]n1)Cc1nn[n-]n1 38635417 1423477992 /nfs/dbraw/zinc/47/79/92/1423477992.db2.gz HFEJGPOJWWISRP-OWOJBTEDSA-N -2 1 192.186 -0.946 10 0 ABAEML O=C([O-])c1ccc(-c2nn[n-]n2)[nH]1 95218167 1423524493 /nfs/dbraw/zinc/52/44/93/1423524493.db2.gz PHDXYZWXNYIHPO-UHFFFAOYSA-N -2 1 179.139 -0.107 10 0 ABAEML CN(CCC(=O)[O-])Cc1nnn[n-]1 95314521 1423551720 /nfs/dbraw/zinc/55/17/20/1423551720.db2.gz QOIBEJCEWNPNQU-UHFFFAOYSA-N -2 1 185.187 -0.894 10 0 ABAEML O=C([O-])CCSCc1nnn[n-]1 95120585 1423577157 /nfs/dbraw/zinc/57/71/57/1423577157.db2.gz SXAAVQOZNHDECP-UHFFFAOYSA-N -2 1 188.212 -0.092 10 0 ABAEML O=C([O-])c1cnn(Cc2nn[n-]n2)c1 95149491 1423607850 /nfs/dbraw/zinc/60/78/50/1423607850.db2.gz IBSDIINOMAGBCH-UHFFFAOYSA-N -2 1 194.154 -0.857 10 0 ABAEML CC(C)[C@@H](NCc1nnn[n-]1)C(=O)[O-] 95206261 1423614297 /nfs/dbraw/zinc/61/42/97/1423614297.db2.gz JJXBJLTXOBHING-ZCFIWIBFSA-N -2 1 199.214 -0.602 10 0 ABAEML CC(=CC(=O)Nc1nnn[n-]1)C(=O)[O-] 74319725 1423672682 /nfs/dbraw/zinc/67/26/82/1423672682.db2.gz ROFPDWLKGKZXAN-NSCUHMNNSA-N -2 1 197.154 -0.831 10 0 ABAEML C[C@H](N[C@H](C)C(=O)[O-])c1nnn[n-]1 85231275 1423684554 /nfs/dbraw/zinc/68/45/54/1423684554.db2.gz GRIOEJXRXYEKBW-IUYQGCFVSA-N -2 1 185.187 -0.677 10 0 ABAEML O=C([O-])c1ccnc(-c2nnn[n-]2)c1 95251835 1423709234 /nfs/dbraw/zinc/70/92/34/1423709234.db2.gz DOFGEXWZFOROKQ-UHFFFAOYSA-N -2 1 191.150 -0.040 10 0 ABAEML CCN(CC(=O)[O-])Cc1nnn[n-]1 95291460 1423765178 /nfs/dbraw/zinc/76/51/78/1423765178.db2.gz GARDDGDIAQSRIN-UHFFFAOYSA-N -2 1 185.187 -0.894 10 0 ABAEML O=C([O-])c1nccn1Cc1nn[n-]n1 307363941 1423822775 /nfs/dbraw/zinc/82/27/75/1423822775.db2.gz KKXZPKSZTDIOBP-UHFFFAOYSA-N -2 1 194.154 -0.857 10 0 ABAEML O=C([O-])c1cccn1Cc1nn[n-]n1 306456284 1423842415 /nfs/dbraw/zinc/84/24/15/1423842415.db2.gz SEAKOVDBIBNOPQ-UHFFFAOYSA-N -2 1 193.166 -0.252 10 0 ABAEML O=C([O-])[C@H]1CCO[C@H]1c1nnn[n-]1 307081348 1423894588 /nfs/dbraw/zinc/89/45/88/1423894588.db2.gz JCGZDIXZAUYBBW-IUYQGCFVSA-N -2 1 184.155 -0.638 10 0 ABAEML C[C@H](CN(C)Cc1nn[n-]n1)C(=O)[O-] 95243601 1423910709 /nfs/dbraw/zinc/91/07/09/1423910709.db2.gz LQQXILMWTALGJV-RXMQYKEDSA-N -2 1 199.214 -0.648 10 0 ABAEML C[C@H](CN(C)Cc1nnn[n-]1)C(=O)[O-] 95243601 1423910711 /nfs/dbraw/zinc/91/07/11/1423910711.db2.gz LQQXILMWTALGJV-RXMQYKEDSA-N -2 1 199.214 -0.648 10 0 ABAEML CCC[C@@H](NCc1nnn[n-]1)C(=O)[O-] 95287946 1423922289 /nfs/dbraw/zinc/92/22/89/1423922289.db2.gz UHXZMZWRHFKONC-RXMQYKEDSA-N -2 1 199.214 -0.457 10 0 ABAEML CCC[C@H](NCc1nnn[n-]1)C(=O)[O-] 95287945 1423931890 /nfs/dbraw/zinc/93/18/90/1423931890.db2.gz UHXZMZWRHFKONC-YFKPBYRVSA-N -2 1 199.214 -0.457 10 0 ABAEML O=C([O-])c1ccn(Cc2nn[n-]n2)c1 306268139 1423938961 /nfs/dbraw/zinc/93/89/61/1423938961.db2.gz IMOHTYUCAYDADJ-UHFFFAOYSA-N -2 1 193.166 -0.252 10 0 ABAEML O=C([O-])C1(c2nnn[n-]2)CC1 95124453 1423980431 /nfs/dbraw/zinc/98/04/31/1423980431.db2.gz JCFBLCJJIXQPBY-UHFFFAOYSA-N -2 1 154.129 -0.684 10 0 ABAEML O=C([O-])[C@H]1CCN(Cc2nn[n-]n2)C1 95127322 1423982013 /nfs/dbraw/zinc/98/20/13/1423982013.db2.gz PIPMUPDFNVDYSQ-YFKPBYRVSA-N -2 1 197.198 -0.894 10 0 ABAEML CC(C)(C(=O)[O-])c1nnn[n-]1 95137746 1424003087 /nfs/dbraw/zinc/00/30/87/1424003087.db2.gz MINPAAYUJLDDTK-UHFFFAOYSA-N -2 1 156.145 -0.438 10 0 ABAEML C[C@H](C(=O)[O-])N(C)Cc1nn[n-]n1 95203184 1424044766 /nfs/dbraw/zinc/04/47/66/1424044766.db2.gz FLPITCPIHYQJKL-SCSAIBSYSA-N -2 1 185.187 -0.895 10 0 ABAEML O=C([O-])c1cccc(-c2nnn[n-]2)n1 88189801 1424053948 /nfs/dbraw/zinc/05/39/48/1424053948.db2.gz XBTRMQPBFONDTL-UHFFFAOYSA-N -2 1 191.150 -0.040 10 0 ABAEML C[C@@H](N[C@H](C)c1nnn[n-]1)C(=O)[O-] 85231276 1424057151 /nfs/dbraw/zinc/05/71/51/1424057151.db2.gz GRIOEJXRXYEKBW-QWWZWVQMSA-N -2 1 185.187 -0.677 10 0 ABAEML O=C([O-])c1ccnn1Cc1nn[n-]n1 95185118 1424087664 /nfs/dbraw/zinc/08/76/64/1424087664.db2.gz DKIFYBRMGQZHJQ-UHFFFAOYSA-N -2 1 194.154 -0.857 10 0 ABAEML C[C@H](N[C@H](C)c1nnn[n-]1)C(=O)[O-] 85231274 1424087683 /nfs/dbraw/zinc/08/76/83/1424087683.db2.gz GRIOEJXRXYEKBW-DMTCNVIQSA-N -2 1 185.187 -0.677 10 0 ABAEML O=C([O-])[C@@H]1CCCO[C@H]1c1nnn[n-]1 307062485 1424179831 /nfs/dbraw/zinc/17/98/31/1424179831.db2.gz PCLRGMYSRSBQHY-RFZPGFLSSA-N -2 1 198.182 -0.248 10 0 ABAEML CC(C)[C@H](NCc1nnn[n-]1)C(=O)[O-] 95206260 1424203058 /nfs/dbraw/zinc/20/30/58/1424203058.db2.gz JJXBJLTXOBHING-LURJTMIESA-N -2 1 199.214 -0.602 10 0 ABAEML O=C([O-])CCSc1nnn[n-]1 20396146 1424204560 /nfs/dbraw/zinc/20/45/60/1424204560.db2.gz OGBDMMQSZKGTMM-UHFFFAOYSA-N -2 1 174.185 -0.234 10 0 ABAEML CC[C@@H](NCc1nnn[n-]1)C(=O)[O-] 168337725 1424236137 /nfs/dbraw/zinc/23/61/37/1424236137.db2.gz CVOHTEZEUCSGFM-SCSAIBSYSA-N -2 1 185.187 -0.848 10 0 ABAEML C[C@@H](C(=O)[O-])c1nnn[n-]1 80064575 1424297365 /nfs/dbraw/zinc/29/73/65/1424297365.db2.gz LZIZWPKCGUKIGH-UWTATZPHSA-N -2 1 142.118 -0.612 10 0 ABAEML CC[C@H](C(=O)[O-])c1nnn[n-]1 71605849 1424361653 /nfs/dbraw/zinc/36/16/53/1424361653.db2.gz IQLCQQXYCNNYFN-VKHMYHEASA-N -2 1 156.145 -0.222 10 0 ABAEML O=C([O-])c1ccn(Cc2nn[n-]n2)n1 95183587 1424380598 /nfs/dbraw/zinc/38/05/98/1424380598.db2.gz PUAXGKFLUVKADX-UHFFFAOYSA-N -2 1 194.154 -0.857 10 0 ABAEML C[C@H](C(=O)[O-])c1nnn[n-]1 80064569 1424380894 /nfs/dbraw/zinc/38/08/94/1424380894.db2.gz LZIZWPKCGUKIGH-REOHCLBHSA-N -2 1 142.118 -0.612 10 0 ABAEML CC(C)(CC(=O)[O-])c1nnn[n-]1 83963345 1424404114 /nfs/dbraw/zinc/40/41/14/1424404114.db2.gz UAOBZEZHCSOBJM-UHFFFAOYSA-N -2 1 170.172 -0.048 10 0 ABAEML C[C@@H](CC(=O)[O-])c1nnn[n-]1 95241451 1424489006 /nfs/dbraw/zinc/48/90/06/1424489006.db2.gz PADFAZNASUPGFN-VKHMYHEASA-N -2 1 156.145 -0.222 10 0 ABAEML O=C([O-])[C@@H]1CCO[C@H]1c1nnn[n-]1 307081349 1424500235 /nfs/dbraw/zinc/50/02/35/1424500235.db2.gz JCGZDIXZAUYBBW-QWWZWVQMSA-N -2 1 184.155 -0.638 10 0 ABAEML C[C@H](OCc1nnn[n-]1)C(=O)[O-] 308033196 1424503722 /nfs/dbraw/zinc/50/37/22/1424503722.db2.gz JQWMGISKBBQQFL-VKHMYHEASA-N -2 1 172.144 -0.811 10 0 ABAEML O=C([O-])[C@@H]1CCCO[C@@H]1c1nnn[n-]1 307062486 1424553325 /nfs/dbraw/zinc/55/33/25/1424553325.db2.gz PCLRGMYSRSBQHY-UHNVWZDZSA-N -2 1 198.182 -0.248 10 0 ABAEML CC1(C(=O)[O-])CN(Cc2nnn[n-]2)C1 306886081 1424570412 /nfs/dbraw/zinc/57/04/12/1424570412.db2.gz OXJSBDWUXQIGNS-UHFFFAOYSA-N -2 1 197.198 -0.894 10 0 ABAEML C[C@@H](CN(C)Cc1nn[n-]n1)C(=O)[O-] 95243600 1424574722 /nfs/dbraw/zinc/57/47/22/1424574722.db2.gz LQQXILMWTALGJV-YFKPBYRVSA-N -2 1 199.214 -0.648 10 0 ABAEML C[C@@H](CN(C)Cc1nnn[n-]1)C(=O)[O-] 95243600 1424574724 /nfs/dbraw/zinc/57/47/24/1424574724.db2.gz LQQXILMWTALGJV-YFKPBYRVSA-N -2 1 199.214 -0.648 10 0 ABAEML O=C([N-]c1nncs1)c1nn[n-]n1 87441209 1424577175 /nfs/dbraw/zinc/57/71/75/1424577175.db2.gz PAHFSPWNIVQUPX-UHFFFAOYSA-N -2 1 197.183 -0.697 10 0 ABAEML CC(C)(c1nn[n-]n1)c1nnn[n-]1 2547004 1424631546 /nfs/dbraw/zinc/63/15/46/1424631546.db2.gz YFHLPWVNBNEPEC-UHFFFAOYSA-N -2 1 180.175 -0.961 10 0 ABAEML CC(C)(c1nnn[n-]1)c1nnn[n-]1 2547004 1424631549 /nfs/dbraw/zinc/63/15/49/1424631549.db2.gz YFHLPWVNBNEPEC-UHFFFAOYSA-N -2 1 180.175 -0.961 10 0 ABAEML O=C([O-])CC1CN(Cc2nnn[n-]2)C1 95118644 1424676931 /nfs/dbraw/zinc/67/69/31/1424676931.db2.gz OOXKYTVEEAZNFG-UHFFFAOYSA-N -2 1 197.198 -0.894 10 0 ABAEML C[C@H](Cc1nnn[n-]1)C(=O)[O-] 95238904 1424703805 /nfs/dbraw/zinc/70/38/05/1424703805.db2.gz KPWAOFHMUXXBLC-GSVOUGTGSA-N -2 1 156.145 -0.537 10 0 ABAEML O=C([O-])[C@@H](NCc1nnn[n-]1)C1CC1 95120595 1424711616 /nfs/dbraw/zinc/71/16/16/1424711616.db2.gz QVSCDCUDWPCEMB-LURJTMIESA-N -2 1 197.198 -0.848 10 0 ABAEML CC(=CC(=O)[O-])C(=O)Nc1nnn[n-]1 74319381 1424713543 /nfs/dbraw/zinc/71/35/43/1424713543.db2.gz NRNUQZQNRTYASO-NSCUHMNNSA-N -2 1 197.154 -0.831 10 0 ABAEML O=C([O-])[C@H]1CCO[C@@H]1c1nnn[n-]1 307081347 1424736869 /nfs/dbraw/zinc/73/68/69/1424736869.db2.gz JCGZDIXZAUYBBW-IMJSIDKUSA-N -2 1 184.155 -0.638 10 0 ABAEML Cc1noc([N-]Cc2nn[n-]n2)n1 235965714 1424800218 /nfs/dbraw/zinc/80/02/18/1424800218.db2.gz MQOJNIGIVQIPNJ-UHFFFAOYSA-N -2 1 181.159 -0.497 10 0 ABAEML O=C([O-])CSc1nnn[n-]1 20395683 1424832159 /nfs/dbraw/zinc/83/21/59/1424832159.db2.gz QEFGDOJRWHUFNH-UHFFFAOYSA-N -2 1 160.158 -0.624 10 0 ABAEML CCN(CCC(=O)[O-])Cc1nn[n-]n1 95300567 1424838036 /nfs/dbraw/zinc/83/80/36/1424838036.db2.gz QUPFYFATYGUUON-UHFFFAOYSA-N -2 1 199.214 -0.504 10 0 ABAEML CCN(CCC(=O)[O-])Cc1nnn[n-]1 95300567 1424838047 /nfs/dbraw/zinc/83/80/47/1424838047.db2.gz QUPFYFATYGUUON-UHFFFAOYSA-N -2 1 199.214 -0.504 10 0 ABAEML C[C@H](CC(=O)[O-])c1nnn[n-]1 95241452 1424840988 /nfs/dbraw/zinc/84/09/88/1424840988.db2.gz PADFAZNASUPGFN-GSVOUGTGSA-N -2 1 156.145 -0.222 10 0 ABAEML C[C@H](Nc1nn[n-]n1)c1n[nH]c(=O)[n-]1 693727167 1427230257 /nfs/dbraw/zinc/23/02/57/1427230257.db2.gz GJGBIYXKBRKMRW-REOHCLBHSA-N -2 1 196.174 -0.804 10 0 ABAEML C[C@H](Nc1nnn[n-]1)C(=O)[O-] 140502485 1427396924 /nfs/dbraw/zinc/39/69/24/1427396924.db2.gz JKHPZKGODSIVNY-REOHCLBHSA-N -2 1 157.133 -0.915 10 0 ABAEML CCO[C@@H](CC(=O)[O-])c1nnn[n-]1 209115253 1428008451 /nfs/dbraw/zinc/00/84/51/1428008451.db2.gz UKVJHMLSVLFLSX-BYPYZUCNSA-N -2 1 186.171 -0.248 10 0 ABAEML O=C([O-])[C@@H]1CCO[C@@H]1c1nnn[n-]1 209115467 1428162674 /nfs/dbraw/zinc/16/26/74/1428162674.db2.gz JCGZDIXZAUYBBW-DMTCNVIQSA-N -2 1 184.155 -0.638 10 0 ABAEML CC[N@@H+](Cc1nnn[n-]1)[C@@H](C)C(=O)[O-] 95303937 1428403073 /nfs/dbraw/zinc/40/30/73/1428403073.db2.gz GLUOBHHTCHYHCN-YFKPBYRVSA-N -2 1 199.214 -0.505 10 0 ABAEML O=C([O-])C(=O)C[P@H](=O)[O-] 1530411 560181380 /nfs/dbraw/zinc/18/13/80/560181380.db2.gz VHAFWRWGHGSZDL-UHFFFAOYSA-N -2 1 152.042 -0.893 10 0 in-vitro ABAEML C[P@](=O)([O-])CCC(=O)C(=O)[O-] 2577323 560188224 /nfs/dbraw/zinc/18/82/24/560188224.db2.gz YJTNHDYMQPHXFO-UHFFFAOYSA-N -2 1 180.096 -0.070 10 0 in-vitro ABAEML O=C([O-])C(=O)CC[P@@](=O)([O-])O 13525892 560218667 /nfs/dbraw/zinc/21/86/67/560218667.db2.gz JDJXYEAWFIGKSA-UHFFFAOYSA-N -2 1 182.068 -0.792 10 0 in-vitro ABAEML NC1C(=O)N([O-])c2c1oc(=O)n2[O-] 141622403 571758857 /nfs/dbraw/zinc/75/88/57/571758857.db2.gz DRSOHDRLGBNMSA-UHFFFAOYSA-N -2 1 187.111 -0.902 10 0 ABAEML C[C@@H](C[P@](=O)([O-])O)C(=O)[O-] 1546326 571773866 /nfs/dbraw/zinc/77/38/66/571773866.db2.gz NFNJSHKCMHAXJJ-VKHMYHEASA-N -2 1 168.085 -0.115 10 0 ABAEML CC(C)(O)P(=O)([O-])[O-] 1604619 571779549 /nfs/dbraw/zinc/77/95/49/571779549.db2.gz BIUOBUYYANSOMD-UHFFFAOYSA-N -2 1 140.075 -0.108 10 0 ABAEML C[P@](=O)([O-])CC[C@H](O)C(=O)[O-] 140142851 571788249 /nfs/dbraw/zinc/78/82/49/571788249.db2.gz YPUMCCNFRWDETA-BYPYZUCNSA-N -2 1 182.112 -0.278 10 0 in-vitro ABAEML CN(CC(=O)[O-])C[P@](C)(=O)[O-] 5525247 571839930 /nfs/dbraw/zinc/83/99/30/571839930.db2.gz GOXJFQKGPJAXAY-UHFFFAOYSA-N -2 1 181.128 -0.140 10 0 ABAEML O=c1[n-]c(=O)c(Cl)c([O-])[nH]1 38520486 571850012 /nfs/dbraw/zinc/85/00/12/571850012.db2.gz ZAXIRNCOZPYIDJ-UHFFFAOYSA-N -2 1 162.532 -0.578 10 0 ABAEML O=C([O-])C(F)(F)[P@@](=O)([O-])O 5828179 571851487 /nfs/dbraw/zinc/85/14/87/571851487.db2.gz PEPKPVUYBKUJGW-UHFFFAOYSA-N -2 1 176.011 -0.159 10 0 ABAEML O=C([O-])C(F)(F)[P@](=O)([O-])O 5828179 571851485 /nfs/dbraw/zinc/85/14/85/571851485.db2.gz PEPKPVUYBKUJGW-UHFFFAOYSA-N -2 1 176.011 -0.159 10 0 ABAEML O=C([O-])CSC[P@@](=O)([O-])O 196115032 571858934 /nfs/dbraw/zinc/85/89/34/571858934.db2.gz IMGMRQDUDOOEOP-UHFFFAOYSA-N -2 1 186.125 -0.061 10 0 ABAEML O=C([O-])/C=C/C[P@@](=O)([O-])O 38995792 571868392 /nfs/dbraw/zinc/86/83/92/571868392.db2.gz XVKBMQROVNQUBD-OWOJBTEDSA-N -2 1 166.069 -0.195 10 0 ABAEML O=C([O-])[C@H](F)[P@@](=O)([O-])O 6523839 571869451 /nfs/dbraw/zinc/86/94/51/571869451.db2.gz OAWGYHQRRDKKPP-PVQJCKRUSA-N -2 1 158.021 -0.456 10 0 ABAEML O=C([O-])[C@H](F)P(=O)([O-])[O-] 6523839 571869454 /nfs/dbraw/zinc/86/94/54/571869454.db2.gz OAWGYHQRRDKKPP-PVQJCKRUSA-N -3 1 158.021 -0.456 10 0 ABAEML CN1[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-] 39066869 571886954 /nfs/dbraw/zinc/88/69/54/571886954.db2.gz VJBYUWHQQZDFID-QWWZWVQMSA-N -2 1 159.141 -0.772 10 0 ABAEML CN1[C@H](C(=O)[O-])C[C@H]1C(=O)[O-] 39066871 571888230 /nfs/dbraw/zinc/88/82/30/571888230.db2.gz VJBYUWHQQZDFID-IMJSIDKUSA-N -2 1 159.141 -0.772 10 0 ABAEML O=C([O-])COC[P@@](=O)([O-])O 39234344 571912602 /nfs/dbraw/zinc/91/26/02/571912602.db2.gz XOHYUWZXIYSNAE-UHFFFAOYSA-N -2 1 170.057 -0.777 10 0 ABAEML C[P@@](=O)([O-])CNCC(=O)[O-] 39279328 571919998 /nfs/dbraw/zinc/91/99/98/571919998.db2.gz GMKZHILLMDXZBD-UHFFFAOYSA-N -2 1 167.101 -0.482 10 0 ABAEML C[P@](=O)([O-])CNCC(=O)[O-] 39279328 571920002 /nfs/dbraw/zinc/92/00/02/571920002.db2.gz GMKZHILLMDXZBD-UHFFFAOYSA-N -2 1 167.101 -0.482 10 0 ABAEML C[C@@H](O)P(=O)([O-])[O-] 39408277 571926691 /nfs/dbraw/zinc/92/66/91/571926691.db2.gz ZBURELSAUHPHKC-REOHCLBHSA-N -2 1 126.048 -0.498 10 0 ABAEML C[C@H](O)P(=O)([O-])[O-] 39408278 571926868 /nfs/dbraw/zinc/92/68/68/571926868.db2.gz ZBURELSAUHPHKC-UWTATZPHSA-N -2 1 126.048 -0.498 10 0 ABAEML O=P([O-])([O-])[C@@H](F)C[C@@H](O)CO 139531068 571951624 /nfs/dbraw/zinc/95/16/24/571951624.db2.gz RZINQYIPWKSRKK-QWWZWVQMSA-N -2 1 188.091 -0.797 10 0 ABAEML COCP(=O)([O-])[O-] 31720557 571957518 /nfs/dbraw/zinc/95/75/18/571957518.db2.gz MFGCWSYRYXMYKY-UHFFFAOYSA-N -2 1 126.048 -0.232 10 0 ABAEML O=C([O-])[C@@H](F)[P@@](=O)([O-])O 32023283 571961372 /nfs/dbraw/zinc/96/13/72/571961372.db2.gz OAWGYHQRRDKKPP-SFOWXEAESA-N -2 1 158.021 -0.456 10 0 ABAEML O=C([O-])[C@@H](F)P(=O)([O-])[O-] 32023283 571961376 /nfs/dbraw/zinc/96/13/76/571961376.db2.gz OAWGYHQRRDKKPP-SFOWXEAESA-N -3 1 158.021 -0.456 10 0 ABAEML C[C@@](F)(C(=O)[O-])[P@](=O)([O-])O 32091833 571964240 /nfs/dbraw/zinc/96/42/40/571964240.db2.gz RHBJDSZOZXMCEZ-VKHMYHEASA-N -2 1 172.048 -0.066 10 0 ABAEML C[C@@](F)(C(=O)[O-])P(=O)([O-])[O-] 32091833 571964244 /nfs/dbraw/zinc/96/42/44/571964244.db2.gz RHBJDSZOZXMCEZ-VKHMYHEASA-N -3 1 172.048 -0.066 10 0 ABAEML C[C@](F)(C(=O)[O-])[P@](=O)([O-])O 32091836 571965356 /nfs/dbraw/zinc/96/53/56/571965356.db2.gz RHBJDSZOZXMCEZ-GSVOUGTGSA-N -2 1 172.048 -0.066 10 0 ABAEML C[C@](F)(C(=O)[O-])P(=O)([O-])[O-] 32091836 571965358 /nfs/dbraw/zinc/96/53/58/571965358.db2.gz RHBJDSZOZXMCEZ-GSVOUGTGSA-N -3 1 172.048 -0.066 10 0 ABAEML O=C([O-])C(=O)CCC[P@@](=O)([O-])O 24687891 571984598 /nfs/dbraw/zinc/98/45/98/571984598.db2.gz UFXCSKVWNXIICO-UHFFFAOYSA-N -2 1 196.095 -0.402 10 0 in-vitro ABAEML O=C([O-])CCC(=O)O[O-] 100534239 571984759 /nfs/dbraw/zinc/98/47/59/571984759.db2.gz WBOQHFMXKCEWSQ-UHFFFAOYSA-N -2 1 134.087 -0.133 10 0 ABAEML CO[P@](=O)([O-])N[C@H](C)C(=O)[O-] 206843943 571987636 /nfs/dbraw/zinc/98/76/36/571987636.db2.gz HOVOVYKPBDUSMH-GSVOUGTGSA-N -2 1 183.100 -0.204 10 0 ABAEML O=P([O-])([O-])Cn1cncn1 39123477 571996371 /nfs/dbraw/zinc/99/63/71/571996371.db2.gz JOAHGSXJNUHALK-UHFFFAOYSA-N -2 1 163.073 -0.587 10 0 ABAEML C[C@H](C[P@](=O)([O-])O)C(=O)[O-] 13912782 571996911 /nfs/dbraw/zinc/99/69/11/571996911.db2.gz NFNJSHKCMHAXJJ-GSVOUGTGSA-N -2 1 168.085 -0.115 10 0 ABAEML CC(=O)c1c([O-])[n-]nc(C)c1=O 34343169 572075275 /nfs/dbraw/zinc/07/52/75/572075275.db2.gz JZVPRNZTYODLGE-UHFFFAOYSA-N -2 1 168.152 -0.013 10 0 ABAEML O=C([O-])C1=C(O)C(O)[C@@H]1C(=O)[O-] 34449874 572080778 /nfs/dbraw/zinc/08/07/78/572080778.db2.gz YRNAFAZNDOKXNQ-JCYAYHJZSA-N -2 1 174.108 -0.271 10 0 ABAEML O=C([O-])C1=C([O-])C(O)[C@@H]1C(=O)[O-] 34449870 572081989 /nfs/dbraw/zinc/08/19/89/572081989.db2.gz YRNAFAZNDOKXNQ-XIXRPRMCSA-N -3 1 174.108 -0.271 10 0 ABAEML O=C([O-])C1=C(O)C(O)[C@H]1C(=O)[O-] 34449872 572082350 /nfs/dbraw/zinc/08/23/50/572082350.db2.gz YRNAFAZNDOKXNQ-LWMBPPNESA-N -2 1 174.108 -0.271 10 0 ABAEML CC(C)[C@H](N)C(=O)OP(=O)([O-])[O-] 117018268 572360862 /nfs/dbraw/zinc/36/08/62/572360862.db2.gz XTKXAFYTUWQIAO-BYPYZUCNSA-N -2 1 197.127 -0.394 10 0 ABAEML CCOC(=O)C[C@@H](O)P(=O)([O-])[O-] 238246897 572454774 /nfs/dbraw/zinc/45/47/74/572454774.db2.gz INDNRBICZXRLGX-YFKPBYRVSA-N -2 1 198.111 -0.564 10 0 ABAEML O=C([O-])C1(c2cc(=O)[nH][n-]2)COC1 74284237 572552919 /nfs/dbraw/zinc/55/29/19/572552919.db2.gz FBIGHOKTPPLKBU-UHFFFAOYSA-N -2 1 184.151 -0.532 10 0 ABAEML O=C([O-])[C@H]1Cc2[n-][nH]c(=O)c2C1 74334820 572659502 /nfs/dbraw/zinc/65/95/02/572659502.db2.gz XPIMVMPYZMMZTG-GSVOUGTGSA-N -2 1 168.152 -0.085 10 0 ABAEML NCC(=O)C(CC(=O)[O-])CC(=O)[O-] 238600999 572862130 /nfs/dbraw/zinc/86/21/30/572862130.db2.gz DJTAOIQDBOQKSX-UHFFFAOYSA-N -2 1 189.167 -0.920 10 0 ABAEML CO[C@]([O-])(C(=O)[O-])C(F)(F)F 141187418 572925676 /nfs/dbraw/zinc/92/56/76/572925676.db2.gz HRYNAINAUDMPOL-GSVOUGTGSA-N -2 1 174.074 -0.032 10 0 ABAEML O=C([O-])CN(CCCF)CC(=O)[O-] 88026128 572931691 /nfs/dbraw/zinc/93/16/91/572931691.db2.gz RRINMSLCPXGUCH-UHFFFAOYSA-N -2 1 193.174 -0.183 10 0 ABAEML Cn1ncc(C(=O)[O-])c1[C@@H](N)C(=O)[O-] 76135845 572947132 /nfs/dbraw/zinc/94/71/32/572947132.db2.gz WLRDEISIFBCMQN-SCSAIBSYSA-N -2 1 199.166 -0.797 10 0 ABAEML CCOC(=O)C[C@H](O)P(=O)([O-])[O-] 238253428 573020293 /nfs/dbraw/zinc/02/02/93/573020293.db2.gz INDNRBICZXRLGX-RXMQYKEDSA-N -2 1 198.111 -0.564 10 0 ABAEML CC(C)[C@H](N[C@@H](N)C(=O)[O-])C(=O)[O-] 308234519 573045274 /nfs/dbraw/zinc/04/52/74/573045274.db2.gz VKVPQYZXGMDFNP-CRCLSJGQSA-N -2 1 190.199 -0.945 10 0 ABAEML CC(C)[C@@H](N[C@H](N)C(=O)[O-])C(=O)[O-] 308234521 573045845 /nfs/dbraw/zinc/04/58/45/573045845.db2.gz VKVPQYZXGMDFNP-UHNVWZDZSA-N -2 1 190.199 -0.945 10 0 ABAEML CC(C)[C@H](N[C@H](N)C(=O)[O-])C(=O)[O-] 308234522 573046241 /nfs/dbraw/zinc/04/62/41/573046241.db2.gz VKVPQYZXGMDFNP-WHFBIAKZSA-N -2 1 190.199 -0.945 10 0 ABAEML CC(C)[C@@H](N[C@@H](N)C(=O)[O-])C(=O)[O-] 308234520 573048173 /nfs/dbraw/zinc/04/81/73/573048173.db2.gz VKVPQYZXGMDFNP-RFZPGFLSSA-N -2 1 190.199 -0.945 10 0 ABAEML O=c1cc([O-])nc(-c2cnccn2)[n-]1 82473638 573053537 /nfs/dbraw/zinc/05/35/37/573053537.db2.gz KWLAYEUYAILMBL-UHFFFAOYSA-N -2 1 190.162 -0.068 10 0 ABAEML O=c1cc([O-])nc(-c2ncccn2)[n-]1 82473635 573054551 /nfs/dbraw/zinc/05/45/51/573054551.db2.gz MJFRMYDTXFCSCU-UHFFFAOYSA-N -2 1 190.162 -0.068 10 0 ABAEML O=C([O-])c1cc(=O)[n-][nH]c1=O 259393443 573250018 /nfs/dbraw/zinc/25/00/18/573250018.db2.gz HZKJGESRQHQQSL-UHFFFAOYSA-N -2 1 156.097 -0.414 10 0 ABAEML CCc1nc(=O)[n-]n1[C@H](C)C(=O)[O-] 238328081 573264329 /nfs/dbraw/zinc/26/43/29/573264329.db2.gz SLWYEXSRYKHIHF-SCSAIBSYSA-N -2 1 185.183 -0.221 10 0 ABAEML CCc1nc(=O)[n-]n1[C@@H](C)C(=O)[O-] 238328068 573268502 /nfs/dbraw/zinc/26/85/02/573268502.db2.gz SLWYEXSRYKHIHF-BYPYZUCNSA-N -2 1 185.183 -0.221 10 0 ABAEML CC(C)c1c(C(=O)[O-])[n-][nH]c1=O 106867455 573318077 /nfs/dbraw/zinc/31/80/77/573318077.db2.gz CJMGZEMRNZHFDY-SCSAIBSYSA-N -2 1 170.168 -0.171 10 0 ABAEML CC(C)c1c(C(=O)[O-])[n-][nH]c1=O 106867458 573319294 /nfs/dbraw/zinc/31/92/94/573319294.db2.gz CJMGZEMRNZHFDY-BYPYZUCNSA-N -2 1 170.168 -0.171 10 0 ABAEML O=C([O-])CC[P@](=O)([O-])CC(=O)[O-] 238648555 573351232 /nfs/dbraw/zinc/35/12/32/573351232.db2.gz NMTYTNQJTRYUOR-UHFFFAOYSA-N -3 1 196.095 -0.184 10 0 ABAEML CCOc1nc(C(=O)[O-])n[n-]1 107326785 573512648 /nfs/dbraw/zinc/51/26/48/573512648.db2.gz KCQFCBBCGZPHAS-UHFFFAOYSA-N -2 1 157.129 -0.098 10 0 ABAEML Cn1nc(CC(=O)[O-])[n-]c1=O 259489666 573524350 /nfs/dbraw/zinc/52/43/50/573524350.db2.gz XXUIIJBTSVJLRY-UHFFFAOYSA-N -2 1 157.129 -0.852 10 0 ABAEML O=C([O-])c1nc([O-])c(F)c(=O)[nH]1 107333522 573528664 /nfs/dbraw/zinc/52/86/64/573528664.db2.gz BWPLISBNILFCDG-UHFFFAOYSA-N -2 1 174.087 -0.687 10 0 ABAEML C[C@H](NC(N)=S)[P@](=O)([O-])O 238432946 573564209 /nfs/dbraw/zinc/56/42/09/573564209.db2.gz OOSCNYAKXWUNNW-UWTATZPHSA-N -2 1 184.157 -0.657 10 0 ABAEML C[C@@H](C[P@](=O)([O-])CO)C(=O)[O-] 197402255 573572220 /nfs/dbraw/zinc/57/22/20/573572220.db2.gz RXFWOHZGOJMFQI-BYPYZUCNSA-N -2 1 182.112 -0.073 10 0 ABAEML C[C@H](C[P@](=O)([O-])CO)C(=O)[O-] 197402266 573574077 /nfs/dbraw/zinc/57/40/77/573574077.db2.gz RXFWOHZGOJMFQI-SCSAIBSYSA-N -2 1 182.112 -0.073 10 0 ABAEML C[C@H](OC[P@](=O)([O-])O)C(=O)[O-] 238461756 573639789 /nfs/dbraw/zinc/63/97/89/573639789.db2.gz OPKLSCOVJBANHF-VKHMYHEASA-N -2 1 184.084 -0.389 10 0 ABAEML Nc1nc(N)c(C(=O)[O-])c(=O)[n-]1 108288534 573734442 /nfs/dbraw/zinc/73/44/42/573734442.db2.gz ZJMGLWGBBXWRGJ-UHFFFAOYSA-N -2 1 170.128 -0.955 10 0 ABAEML O=C([O-])COc1cnc[n-]c1=O 143224608 573737063 /nfs/dbraw/zinc/73/70/63/573737063.db2.gz KVGIRMSWVBPKTI-UHFFFAOYSA-N -2 1 170.124 -0.767 10 0 ABAEML O=C([O-])[C@@H]1CO[P@](=O)([O-])O1 143212408 573742030 /nfs/dbraw/zinc/74/20/30/573742030.db2.gz NIKBQFYQVLGFGA-REOHCLBHSA-N -2 1 168.041 -0.413 10 0 ABAEML O=C([O-])C1=C[N-]C(=O)S1(=O)=O 257869442 573765137 /nfs/dbraw/zinc/76/51/37/573765137.db2.gz HQZSMSBPYFRRQI-UHFFFAOYSA-N -2 1 177.137 -0.745 10 0 ABAEML Cc1c(C(=O)[O-])c(=O)nc2[n-]cnn12 238534174 573839500 /nfs/dbraw/zinc/83/95/00/573839500.db2.gz TZSCMDVPWUQHPP-UHFFFAOYSA-N -2 1 194.150 -0.576 10 0 ABAEML Cc1c(C(=O)[O-])nc(CO)[n-]c1=O 238546286 573862411 /nfs/dbraw/zinc/86/24/11/573862411.db2.gz XOVPISLOIYXLEV-UHFFFAOYSA-N -2 1 184.151 -0.319 10 0 ABAEML O=C([O-])[C@@H]1COCc2c1[n-][nH]c2=O 257902693 573900011 /nfs/dbraw/zinc/90/00/11/573900011.db2.gz PCIPEBLKMASYQO-SCSAIBSYSA-N -2 1 184.151 -0.599 10 0 ABAEML O=C([O-])[C@H]1COCc2c1[n-][nH]c2=O 257902692 573900036 /nfs/dbraw/zinc/90/00/36/573900036.db2.gz PCIPEBLKMASYQO-BYPYZUCNSA-N -2 1 184.151 -0.599 10 0 ABAEML Cc1nc2[n-]cnn2c(=O)c1C(=O)[O-] 76635978 573912127 /nfs/dbraw/zinc/91/21/27/573912127.db2.gz KWZFYJYHGPZLAT-UHFFFAOYSA-N -2 1 194.150 -0.163 10 0 ABAEML N[C@H](C(=O)[O-])c1ccc(C(=O)[O-])cn1 104477958 573999276 /nfs/dbraw/zinc/99/92/76/573999276.db2.gz ZFAANHKLDKADPZ-LURJTMIESA-N -2 1 196.162 -0.136 10 0 ABAEML N[C@@H](C(=O)[O-])c1ccc(C(=O)[O-])cn1 104477961 573998830 /nfs/dbraw/zinc/99/88/30/573998830.db2.gz ZFAANHKLDKADPZ-ZCFIWIBFSA-N -2 1 196.162 -0.136 10 0 ABAEML CCCOc1nc([O-])cc(=O)[n-]1 238236032 573999451 /nfs/dbraw/zinc/99/94/51/573999451.db2.gz JRGCPHCQEODVGX-UHFFFAOYSA-N -2 1 170.168 -0.185 10 0 ABAEML N[C@@H](C(=O)[O-])c1ncccc1C(=O)[O-] 104478766 573999719 /nfs/dbraw/zinc/99/97/19/573999719.db2.gz UKHFHBQYLAGQNO-RXMQYKEDSA-N -2 1 196.162 -0.136 10 0 ABAEML N[C@H](C(=O)[O-])c1cc(C(=O)[O-])ccn1 104477979 573999834 /nfs/dbraw/zinc/99/98/34/573999834.db2.gz KLNACMUYVUQIEG-LURJTMIESA-N -2 1 196.162 -0.136 10 0 ABAEML N[C@H](C(=O)[O-])c1cccc(C(=O)[O-])n1 104477969 574002011 /nfs/dbraw/zinc/00/20/11/574002011.db2.gz IXGTZFJZWOYIEI-LURJTMIESA-N -2 1 196.162 -0.136 10 0 ABAEML O=C([O-])c1cc(O)[n-]n1 642837709 574017549 /nfs/dbraw/zinc/01/75/49/574017549.db2.gz CZKNMVVFDWMVOU-UHFFFAOYSA-N -2 1 127.079 -0.924 10 0 ABAEML O=C([O-])N1CCOC[C@H]1c1nnn[n-]1 167985856 1450355358 /nfs/dbraw/zinc/35/53/58/1450355358.db2.gz QUDBVWBVISNWCN-BYPYZUCNSA-N -2 1 199.170 -0.749 10 0 ABAEML