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@]12CC[C@](C(=O)[O-])(CC1=O)C(=O)C2 ZINC000000173646 342679265 /nfs/dbraw/zinc/67/92/65/342679265.db2.gz XQIBGVDOSWYGGA-UWVGGRQHSA-N -2 0 226.184 -0.146 10 0 BBAERL CC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-] ZINC000001529884 560181200 /nfs/dbraw/zinc/18/12/00/560181200.db2.gz RVHKMLVNOXVQRH-LURJTMIESA-N -2 0 231.204 -0.600 10 0 in-vitro BBAERL CSC(=O)[C@H](O)COP(=O)([O-])[O-] ZINC000001529942 560181149 /nfs/dbraw/zinc/18/11/49/560181149.db2.gz VSSDMJHMYISZJU-GSVOUGTGSA-N -2 0 216.151 -0.654 10 0 in-vitro,metabolite BBAERL Cc1ncc(COP(=O)([O-])[O-])c(N)n1 ZINC000001529994 560181298 /nfs/dbraw/zinc/18/12/98/560181298.db2.gz PKYFHKIYHBRTPI-UHFFFAOYSA-N -2 0 219.137 -0.023 10 0 in-vitro,metabolite BBAERL O=C([O-])CC[C@H](C(=O)[O-])C(=O)C(=O)[O-] ZINC000001530214 560181320 /nfs/dbraw/zinc/18/13/20/560181320.db2.gz PYOHERBGXSPHQI-VKHMYHEASA-N -3 0 204.134 -0.794 10 0 in-vitro,metabolite BBAERL O=C([O-])CC[C@@H](C(=O)[O-])C(=O)C(=O)[O-] ZINC000001530215 560181325 /nfs/dbraw/zinc/18/13/25/560181325.db2.gz PYOHERBGXSPHQI-GSVOUGTGSA-N -3 0 204.134 -0.794 10 0 in-vitro,metabolite BBAERL O=C([O-])CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000001530296 574411198 /nfs/dbraw/zinc/41/11/98/574411198.db2.gz JCNBNOQGFSXOML-YFKPBYRVSA-N -3 0 247.203 -0.715 10 0 endogenous,in-vitro BBAERL O=C([O-])[C@@](O)(Cc1cccnc1)[P@@](=O)([O-])O ZINC000001550478 560182124 /nfs/dbraw/zinc/18/21/24/560182124.db2.gz FJVYPXVLXQXDHM-MRVPVSSYSA-N -2 0 247.143 -0.425 10 0 in-vitro BBAERL CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000001694468 170242473 /nfs/dbraw/zinc/24/24/73/170242473.db2.gz FJENCEURQYNZHL-BYPYZUCNSA-N -2 0 205.166 -0.340 10 0 BBAERL O=C([O-])C(=O)Nc1ncccc1C(=O)[O-] ZINC000001731908 383931517 /nfs/dbraw/zinc/93/15/17/383931517.db2.gz XOSJVAJODXWUNV-UHFFFAOYSA-N -2 0 210.145 -0.197 10 0 BBAERL O=C([O-])CC(O)(CC(=O)[O-])CC(=O)[O-] ZINC000001850353 387993735 /nfs/dbraw/zinc/99/37/35/387993735.db2.gz CQOIYSASVHVTBU-UHFFFAOYSA-N -3 0 206.150 -0.858 10 0 in-man BBAERL CCOC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000002043583 170242892 /nfs/dbraw/zinc/24/28/92/170242892.db2.gz FJENCEURQYNZHL-SCSAIBSYSA-N -2 0 205.166 -0.340 10 0 BBAERL CC(C)C[C@H](NP(=O)([O-])[O-])C(N)=O ZINC000002047260 188225991 /nfs/dbraw/zinc/22/59/91/188225991.db2.gz LHNDGZQCKJAVRF-YFKPBYRVSA-N -2 0 210.170 -0.431 10 0 in-vitro BBAERL [NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002530790 571683341 /nfs/dbraw/zinc/68/33/41/571683341.db2.gz YBTCBQBIJKGSJP-NKWVEPMBSA-N -2 0 244.247 -0.746 10 0 endogenous,in-man BBAERL COC(CO)(COP(=O)([O-])[O-])OC ZINC000002531052 229158807 /nfs/dbraw/zinc/15/88/07/229158807.db2.gz SKLZXNDXYBQVOE-UHFFFAOYSA-N -2 0 216.126 -0.923 10 0 BBAERL O=C([O-])[C@H]1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])[C@H]1C(=O)[O-] ZINC000002539580 342723545 /nfs/dbraw/zinc/72/35/45/342723545.db2.gz WOSVXXBNNCUXMT-FCAWWPLPSA-N -4 0 246.171 -0.807 10 0 BBAERL CCCC[C@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000002686104 169013127 /nfs/dbraw/zinc/01/31/27/169013127.db2.gz VBMHPEZJLMMYFU-YFKPBYRVSA-N -2 0 242.235 -0.487 10 0 BBAERL CCCC[C@@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000002686106 168973758 /nfs/dbraw/zinc/97/37/58/168973758.db2.gz VBMHPEZJLMMYFU-RXMQYKEDSA-N -2 0 242.235 -0.487 10 0 BBAERL C=C(O[C@@H]1C=C(C(=O)[O-])C=C[C@@H]1O)C(=O)[O-] ZINC000003869469 322812422 /nfs/dbraw/zinc/81/24/22/322812422.db2.gz WTFXTQVDAKGDEY-JGVFFNPUSA-N -2 0 226.184 -0.088 10 0 BBAERL C=C(O[C@H]1C=C(C(=O)[O-])C=C[C@H]1O)C(=O)[O-] ZINC000003869472 188275631 /nfs/dbraw/zinc/27/56/31/188275631.db2.gz WTFXTQVDAKGDEY-SFYZADRCSA-N -2 0 226.184 -0.088 10 0 BBAERL O=C(COP(=O)([O-])[O-])Cc1c[nH]cn1 ZINC000003869979 571684308 /nfs/dbraw/zinc/68/43/08/571684308.db2.gz YCFFMSOLUMRAMD-UHFFFAOYSA-N -2 0 220.121 -0.369 10 0 endogenous,in-man BBAERL C=C(O[C@@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-] ZINC000003869999 560190612 /nfs/dbraw/zinc/19/06/12/560190612.db2.gz NTGWPRCCOQCMGE-SFYZADRCSA-N -2 0 226.184 -0.088 10 0 in-vitro,metabolite BBAERL C=C(O[C@@H]1C=CC=C(C(=O)[O-])[C@H]1O)C(=O)[O-] ZINC000003870001 560190637 /nfs/dbraw/zinc/19/06/37/560190637.db2.gz NTGWPRCCOQCMGE-HTQZYQBOSA-N -2 0 226.184 -0.088 10 0 in-vitro,metabolite BBAERL C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@H]1O)C(=O)[O-] ZINC000003870002 560190649 /nfs/dbraw/zinc/19/06/49/560190649.db2.gz NTGWPRCCOQCMGE-JGVFFNPUSA-N -2 0 226.184 -0.088 10 0 in-vitro,metabolite BBAERL O=C([O-])CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000003870100 574412075 /nfs/dbraw/zinc/41/20/75/574412075.db2.gz JCNBNOQGFSXOML-RXMQYKEDSA-N -3 0 247.203 -0.715 10 0 endogenous,in-vitro BBAERL O=C([O-])CC1(CC(=O)[O-])OCOC1=O ZINC000003875970 182431558 /nfs/dbraw/zinc/43/15/58/182431558.db2.gz PXPMCAKTYKAROX-UHFFFAOYSA-N -2 0 204.134 -0.795 10 0 BBAERL CCO[C@@H](C(=O)[O-])[C@@H](OCC)C(=O)[O-] ZINC000004072567 170470414 /nfs/dbraw/zinc/47/04/14/170470414.db2.gz AMSHPZWQWXOVTH-PHDIDXHHSA-N -2 0 206.194 -0.034 10 0 BBAERL O=C([O-])CC(=CC(=O)C(=O)[O-])C(=O)[O-] ZINC000004629847 560198802 /nfs/dbraw/zinc/19/88/02/560198802.db2.gz ODTDYYZJDQGKQT-NSCUHMNNSA-N -3 0 202.118 -0.874 10 0 in-vitro BBAERL CC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-] ZINC000004654832 560199328 /nfs/dbraw/zinc/19/93/28/560199328.db2.gz FTTGAAZKBNZDCZ-LURJTMIESA-N -2 0 203.194 -0.169 10 0 in-vitro BBAERL [NH3+][C@@H](CCCOP(=O)([O-])[O-])C(=O)[O-] ZINC000005113880 560200605 /nfs/dbraw/zinc/20/06/05/560200605.db2.gz ANNFZPDDNFUKRM-BYPYZUCNSA-N -2 0 213.126 -0.712 10 0 in-vitro BBAERL [NH3+][C@@H](CS[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000005131760 360483537 /nfs/dbraw/zinc/48/35/37/360483537.db2.gz XPKKFTKCRVIDAG-IMJSIDKUSA-N -2 0 237.233 -0.941 10 0 endogenous,in-man BBAERL [NH3+][C@H](CS[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000005131761 181622924 /nfs/dbraw/zinc/62/29/24/181622924.db2.gz XPKKFTKCRVIDAG-DMTCNVIQSA-N -2 0 237.233 -0.941 10 0 endogenous,in-man BBAERL [NH3+][C@@H](CS[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000005131922 348603562 /nfs/dbraw/zinc/60/35/62/348603562.db2.gz XPKKFTKCRVIDAG-IUYQGCFVSA-N -2 0 237.233 -0.941 10 0 endogenous,in-man BBAERL [NH3+][C@H](CS[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000005131923 181623866 /nfs/dbraw/zinc/62/38/66/181623866.db2.gz XPKKFTKCRVIDAG-QWWZWVQMSA-N -2 0 237.233 -0.941 10 0 endogenous,in-man BBAERL CC(=O)N[C@@H](CSCC(=O)[O-])C(=O)[O-] ZINC000005167323 354364380 /nfs/dbraw/zinc/36/43/80/354364380.db2.gz VHBNOXBGFQQNSF-YFKPBYRVSA-N -2 0 221.234 -0.607 10 0 BBAERL CC(=O)N[C@@H](CSCCC(=O)[O-])C(=O)[O-] ZINC000005167331 384103847 /nfs/dbraw/zinc/10/38/47/384103847.db2.gz CLQPFBSYILTXKI-LURJTMIESA-N -2 0 235.261 -0.216 10 0 in-vitro BBAERL O=C([O-])CC[C@@H](C(=O)[O-])N1C(=O)CCC1=O ZINC000005289832 182451214 /nfs/dbraw/zinc/45/12/14/182451214.db2.gz VVPXCQJEIWWMEH-YFKPBYRVSA-N -2 0 229.188 -0.547 10 0 BBAERL NC(=O)CC[C@@H]([N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000005500830 181227032 /nfs/dbraw/zinc/22/70/32/181227032.db2.gz DZSRTQQASVFEBN-GSVOUGTGSA-N -2 0 242.153 -0.616 10 0 BBAERL CCCC([NH3+])(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000005819728 588280587 /nfs/dbraw/zinc/28/05/87/588280587.db2.gz XLIREHXMRXKQIV-UHFFFAOYSA-N -3 0 233.097 -0.246 10 0 BBAERL CCOC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000005855796 170232643 /nfs/dbraw/zinc/23/26/43/170232643.db2.gz OMPIYDSYGYKWSG-QMMMGPOBSA-N -2 0 220.177 -0.770 10 0 BBAERL CCOC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-] ZINC000005855952 170234704 /nfs/dbraw/zinc/23/47/04/170234704.db2.gz OMPIYDSYGYKWSG-MRVPVSSYSA-N -2 0 220.177 -0.770 10 0 BBAERL CC(=O)Cn1cnc(C(=O)[O-])c1C(=O)[O-] ZINC000006739359 200651601 /nfs/dbraw/zinc/65/16/01/200651601.db2.gz XHUXGPZKYVGNRE-UHFFFAOYSA-N -2 0 212.161 -0.132 10 0 BBAERL O=C([O-])[C@@H]1CO[P@@](=O)([O-])OP(=O)([O-])O1 ZINC000008551959 560209324 /nfs/dbraw/zinc/20/93/24/560209324.db2.gz PZJOIILIPTVGFU-REOHCLBHSA-N -3 0 248.020 -0.296 10 0 in-vitro BBAERL O=C([O-])[C@H]1CO[P@@](=O)([O-])OP(=O)([O-])O1 ZINC000008551960 560209416 /nfs/dbraw/zinc/20/94/16/560209416.db2.gz PZJOIILIPTVGFU-UWTATZPHSA-N -3 0 248.020 -0.296 10 0 in-vitro BBAERL CC1(C)S[C@H](C(=O)[O-])N[C@@H]1C(=O)[O-] ZINC000008552997 187242482 /nfs/dbraw/zinc/24/24/82/187242482.db2.gz HTHNEPWLOCHROG-QWWZWVQMSA-N -2 0 205.235 -0.035 10 0 BBAERL Cc1nc2[nH]cnn2c(=O)c1CC(=O)[O-] ZINC000008763124 180115753 /nfs/dbraw/zinc/11/57/53/180115753.db2.gz UVDKJBHCXWAYPH-UHFFFAOYSA-N -2 0 208.177 -0.235 10 0 BBAERL O=C([O-])[C@](O)(Cc1cccnc1)[P@@](=O)([O-])O ZINC000011689442 560211400 /nfs/dbraw/zinc/21/14/00/560211400.db2.gz FJVYPXVLXQXDHM-QMMMGPOBSA-N -2 0 247.143 -0.425 10 0 in-vitro BBAERL O=C([O-])C(=O)Nc1cnccc1C(=O)[O-] ZINC000013491450 384362193 /nfs/dbraw/zinc/36/21/93/384362193.db2.gz FNPMPTMRLWPKBF-UHFFFAOYSA-N -2 0 210.145 -0.197 10 0 BBAERL CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000013515658 168236184 /nfs/dbraw/zinc/23/61/84/168236184.db2.gz DKKGGIHZVKOAPK-YFKPBYRVSA-N -2 0 203.194 -0.169 10 0 BBAERL O=C([O-])CC(=CC(=O)C(=O)[O-])C(=O)[O-] ZINC000013524659 560218589 /nfs/dbraw/zinc/21/85/89/560218589.db2.gz QWLUKZXOQAQUFQ-QEFWFIIXSA-N -3 0 202.118 -0.392 10 0 in-vitro BBAERL O=C([O-])/C=C(/OP(=O)([O-])[O-])C(=O)[O-] ZINC000013532123 560218791 /nfs/dbraw/zinc/21/87/91/560218791.db2.gz KMNAUSZAPXSXLU-OWOJBTEDSA-N -4 0 212.050 -0.851 10 0 in-vitro BBAERL O=C([O-])/C=C/C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000013537061 343092078 /nfs/dbraw/zinc/09/20/78/343092078.db2.gz GEFVNCTULMSKRF-FYTLMZHYSA-N -3 0 245.187 -0.939 10 0 BBAERL CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000013537114 168240325 /nfs/dbraw/zinc/24/03/25/168240325.db2.gz DKKGGIHZVKOAPK-RXMQYKEDSA-N -2 0 203.194 -0.169 10 0 BBAERL O=C([O-])CC(=CCC(=O)C(=O)[O-])C(=O)[O-] ZINC000013542868 560219422 /nfs/dbraw/zinc/21/94/22/560219422.db2.gz HJIBROWPWNLWHX-LOQMQEDUSA-N -3 0 216.145 -0.001 10 0 in-vitro BBAERL O=C([O-])C[C@@H](OP(=O)([O-])[O-])C(=O)[O-] ZINC000013546025 560219605 /nfs/dbraw/zinc/21/96/05/560219605.db2.gz GWTXMJGSNKSXJW-UWTATZPHSA-N -4 0 214.066 -0.976 10 0 in-vitro,metabolite BBAERL O=C([O-])C[C@H](OP(=O)([O-])[O-])C(=O)[O-] ZINC000013546037 560219609 /nfs/dbraw/zinc/21/96/09/560219609.db2.gz GWTXMJGSNKSXJW-REOHCLBHSA-N -4 0 214.066 -0.976 10 0 in-vitro BBAERL NC(=O)CSc1nc([O-])cc(=O)[nH]1 ZINC000013881391 181240277 /nfs/dbraw/zinc/24/02/77/181240277.db2.gz NDNYRKMPSRDMRR-UHFFFAOYSA-N -2 0 201.207 -0.947 10 0 BBAERL Cc1[nH]cc(COP(=O)([O-])[O-])c(=O)c1O ZINC000013903625 388004832 /nfs/dbraw/zinc/00/48/32/388004832.db2.gz HNKGLEWRFGKTOY-UHFFFAOYSA-N -2 0 235.132 -0.002 10 0 BBAERL CCO[C@H](C(=O)[O-])[C@H](OCC)C(=O)[O-] ZINC000014720671 388379947 /nfs/dbraw/zinc/37/99/47/388379947.db2.gz AMSHPZWQWXOVTH-WDSKDSINSA-N -2 0 206.194 -0.034 10 0 BBAERL CCO[C@@H](C(=O)[O-])[C@H](OCC)C(=O)[O-] ZINC000014720673 388380510 /nfs/dbraw/zinc/38/05/10/388380510.db2.gz AMSHPZWQWXOVTH-OLQVQODUSA-N -2 0 206.194 -0.034 10 0 BBAERL O=C([O-])CC/C=C(\C(=O)[O-])[C@@H](O)C(=O)[O-] ZINC000014980317 182431012 /nfs/dbraw/zinc/43/10/12/182431012.db2.gz QDXKDNNEMCNNFM-FNMXCOMKSA-N -3 0 218.161 -0.692 10 0 BBAERL Nc1c(C(=O)[O-])cnc2c(C(=O)[O-])cnn21 ZINC000015021048 342890869 /nfs/dbraw/zinc/89/08/69/342890869.db2.gz GSFUXJCTKWIYTE-UHFFFAOYSA-N -2 0 222.160 -0.292 10 0 BBAERL O=C([O-])Cc1nn2c([n-]1)nc1c(c2=O)CCC1 ZINC000019735654 388746635 /nfs/dbraw/zinc/74/66/35/388746635.db2.gz KWAZOVMSFFWPPQ-UHFFFAOYSA-N -2 0 234.215 -0.054 10 0 BBAERL Cc1cc([N-]S(=O)(=O)CC(=O)[O-])no1 ZINC000020244860 188108679 /nfs/dbraw/zinc/10/86/79/188108679.db2.gz LYMVXYARWDXBPM-UHFFFAOYSA-N -2 0 220.206 -0.191 10 0 BBAERL Cc1[n-]n(CCO)c(=O)c1CC(=O)[O-] ZINC000020593677 168134330 /nfs/dbraw/zinc/13/43/30/168134330.db2.gz LIEGDTWFBKLOOL-ZCFIWIBFSA-N -2 0 200.194 -0.712 10 0 BBAERL CSc1nnc(CC(=O)[O-])c(=O)[n-]1 ZINC000026443370 357120539 /nfs/dbraw/zinc/12/05/39/357120539.db2.gz YDKJPSQIKVEXIL-UHFFFAOYSA-N -2 0 201.207 -0.074 10 0 BBAERL 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