smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]cnc2c1ncn2CCCCCCC[P@@](=O)([O-])O ZINC000073198209 191291160 /nfs/dbraw/zinc/29/11/60/191291160.db2.gz KQAHMRYXFUWNSK-UHFFFAOYSA-N -1 1 314.282 1.248 1 0 DDAFMM CC[C@H](C)[C@H](N)C(=O)[N-]C(=O)c1ccc2c(C)cc(=O)oc2c1 ZINC000040895286 183147297 /nfs/dbraw/zinc/14/72/97/183147297.db2.gz HIDFGIMYMMDNJY-VFZGTOFNSA-N -1 1 316.357 1.731 1 0 DDAFMM CC[C@H](C)[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027370 574415002 /nfs/dbraw/zinc/41/50/02/574415002.db2.gz PITVQFJBUFDJDD-PSOPSSQASA-N -1 1 317.389 1.653 1 0 endogenous,in-man DDAFMM COc1ccc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2O)cc1O ZINC000006484601 181344766 /nfs/dbraw/zinc/34/47/66/181344766.db2.gz KQNGHARGJDXHKF-CVEARBPZSA-N -1 1 318.281 1.489 1 0 in-man,metabolite DDAFMM COc1ccc([C@]2(O)COc3cc([O-])cc(O)c3C2=O)cc1 ZINC000095486266 560061531 /nfs/dbraw/zinc/06/15/31/560061531.db2.gz NEHBSKLUQKTQFS-MRXNPFEDSA-N -1 1 302.282 1.569 1 0 biogenic,in-vitro DDAFMM CCOC(=O)c1n[n-]c2c1C(=O)N(c1ccccc1OC)C2=O ZINC000049089118 183711772 /nfs/dbraw/zinc/71/17/72/183711772.db2.gz HQWJJAVSSGLIKR-UHFFFAOYSA-N -1 1 315.285 1.396 1 0 DDAFMM COc1cc([O-])c2c(ccn(-c3cccc(C(N)=O)c3)c2=O)c1 ZINC000096938024 185392975 /nfs/dbraw/zinc/39/29/75/185392975.db2.gz UDMOTEQNAJOXAU-UHFFFAOYSA-N -1 1 310.309 1.804 1 0 DDAFMM Nc1nc(C(=O)NC[P@](=O)([O-])O)c(-c2cccs2)s1 ZINC000066100463 184389388 /nfs/dbraw/zinc/38/93/88/184389388.db2.gz BTSBNUDEJIJZRQ-UHFFFAOYSA-N -1 1 319.304 1.319 1 0 DDAFMM CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001997859 574411669 /nfs/dbraw/zinc/41/16/69/574411669.db2.gz PITVQFJBUFDJDD-ZBINZKHDSA-N -1 1 317.389 1.653 1 0 endogenous,in-man DDAFMM CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486138 571774141 /nfs/dbraw/zinc/77/41/41/571774141.db2.gz PITVQFJBUFDJDD-RIEGTJTDSA-N -1 1 317.389 1.653 1 0 endogenous,in-vitro DDAFMM [NH3+][C@H](C(=O)[O-])c1ccc(C[P@](=O)([O-])O)cc1Br ZINC000013650427 181873871 /nfs/dbraw/zinc/87/38/71/181873871.db2.gz WSFPZOCDMAXLLI-QMMMGPOBSA-N -1 1 324.067 1.211 1 0 DDAFMM CC[C@@H](C)[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001997858 574411683 /nfs/dbraw/zinc/41/16/83/574411683.db2.gz PITVQFJBUFDJDD-YVLXSGLVSA-N -1 1 317.389 1.653 1 0 endogenous,in-man DDAFMM CC[C@@H](C)[C@@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069486134 574415680 /nfs/dbraw/zinc/41/56/80/574415680.db2.gz PITVQFJBUFDJDD-WDBKCZKBSA-N -1 1 317.389 1.653 1 0 endogenous,in-man DDAFMM O=C1c2c(O)cc([O-])cc2OC[C@]1(O)Cc1ccc(O)cc1 ZINC000014758411 560225522 /nfs/dbraw/zinc/22/55/22/560225522.db2.gz CKOAWBPJSODKQL-MRXNPFEDSA-N -1 1 302.282 1.352 1 0 biogenic,in-vitro DDAFMM CN1CC(=C2SC(=O)[N-]C2=O)c2ccccc2S1(=O)=O ZINC000003630086 181043073 /nfs/dbraw/zinc/04/30/73/181043073.db2.gz XWVWNUBBTOYLLZ-NTMALXAHSA-N -1 1 310.356 1.015 1 0 DDAFMM COc1cc(C[C@@]2(O)COc3cc([O-])ccc3C2=O)ccc1O ZINC000095558197 185379893 /nfs/dbraw/zinc/37/98/93/185379893.db2.gz IZXFOZCITJGROS-QGZVFWFLSA-N -1 1 316.309 1.655 1 0 DDAFMM COc1cc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2O)ccc1O ZINC000014643592 181963923 /nfs/dbraw/zinc/96/39/23/181963923.db2.gz JWYULKXTGMJKKM-JKSUJKDBSA-N -1 1 318.281 1.489 1 0 endogenous,in-man DDAFMM CC(=O)N1CCN(c2c(C)c3c([O-])cc(O)cc3oc2=O)CC1 ZINC000096914055 185391237 /nfs/dbraw/zinc/39/12/37/185391237.db2.gz LUMZGVJYNWJXIZ-UHFFFAOYSA-N -1 1 318.329 1.181 1 0 DDAFMM COc1ccc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2O)cc1O ZINC000006484598 181345110 /nfs/dbraw/zinc/34/51/10/181345110.db2.gz KQNGHARGJDXHKF-HZPDHXFCSA-N -1 1 318.281 1.489 1 0 in-man,metabolite DDAFMM CC(=O)N1[C@@H](c2c(C)[n-][nH]c2=O)C[C@H](C)N1c1ccccc1 ZINC000104677718 194024880 /nfs/dbraw/zinc/02/48/80/194024880.db2.gz GJWXMZDCVDRMMW-VQISRLSMSA-N -1 1 300.362 1.539 1 0 DDAFMM COc1ccc([C@]2(O)COc3cc([O-])ccc3C2=O)c(O)c1 ZINC000014758817 290897651 /nfs/dbraw/zinc/89/76/51/290897651.db2.gz KZBMBIHZXUQFOR-MRXNPFEDSA-N -1 1 302.282 1.569 1 0 endogenous,in-man DDAFMM O=C1c2c(O)cc([O-])cc2OC[C@@H]1Cc1ccc(O)cc1O ZINC000013481882 560217336 /nfs/dbraw/zinc/21/73/36/560217336.db2.gz GAAPRCAFLGLOJU-VIFPVBQESA-N -1 1 302.282 1.943 1 0 biogenic,in-vitro DDAFMM COC1=CC=C2N[C@H](n3cc(C)c(=O)c(C)c3C(=O)[O-])N=C2C1 ZINC000205481642 484134045 /nfs/dbraw/zinc/13/40/45/484134045.db2.gz DDZNFULACDCQIY-INIZCTEOSA-N -1 1 315.329 1.482 2 0 DDAFMM Cc1[n-][nH]c(=O)c1[C@H]1CC(c2c[nH]c3ccccc32)=NNC1=O ZINC000102978677 185427908 /nfs/dbraw/zinc/42/79/08/185427908.db2.gz QVTRXVLXIVDHML-QMTHXVAHSA-N -1 1 309.329 1.130 1 0 DDAFMM CCOC(=O)c1cnc(-c2cc(OC)ccc2OC)[n-]c1=O ZINC000039243762 183015801 /nfs/dbraw/zinc/01/58/01/183015801.db2.gz SGOISQDWJKLELV-UHFFFAOYSA-N -1 1 304.302 1.631 1 0 DDAFMM O=c1nc2c(-c3ccc(Br)cc3)c[nH]n2c(=O)[n-]1 ZINC000096928226 185391984 /nfs/dbraw/zinc/39/19/84/185391984.db2.gz GRMXPNDNVXFIDL-UHFFFAOYSA-N -1 1 307.107 1.553 1 0 DDAFMM Nc1nc(-n2ccc([P@@](=O)([O-])O)c2)c(-c2ccccc2)s1 ZINC000066104729 184389960 /nfs/dbraw/zinc/38/99/60/184389960.db2.gz BYGNYOZGFZIPPR-UHFFFAOYSA-N -1 1 321.298 1.986 1 0 DDAFMM Nc1nc(-n2ccc([P@](=O)([O-])O)c2)c(-c2ccccc2)s1 ZINC000066104729 184389962 /nfs/dbraw/zinc/38/99/62/184389962.db2.gz BYGNYOZGFZIPPR-UHFFFAOYSA-N -1 1 321.298 1.986 1 0 DDAFMM COC(=O)c1ccc(CC=C2C=Nc3nc(N)[n-]c(=O)c32)cc1 ZINC000095864666 407214841 /nfs/dbraw/zinc/21/48/41/407214841.db2.gz ZHMFINQYRMFRNA-UHFFFAOYSA-N -1 1 310.313 1.040 2 0 DDAFMM Cc1csc2nc(CSc3nc(C)cc(=O)[n-]3)cc(=O)n12 ZINC000020858815 182250295 /nfs/dbraw/zinc/25/02/95/182250295.db2.gz HBGMMOJALQEBFN-UHFFFAOYSA-N -1 1 320.399 1.748 1 0 DDAFMM CCOc1cc([O-])cc2oc(=O)c(N3CCN(C)CC3)c(C)c12 ZINC000096914064 185391256 /nfs/dbraw/zinc/39/12/56/185391256.db2.gz UFPJWKRIGQITGW-UHFFFAOYSA-N -1 1 318.373 1.958 1 0 DDAFMM CC(=O)N[C@@H](CC(C)C)[C@@H]1O[C@@H](C(=O)[O-])C[C@H]1c1cnc[nH]1 ZINC000028357788 581098651 /nfs/dbraw/zinc/09/86/51/581098651.db2.gz JVZKLBBWGMIYNM-CDGCEXEKSA-N -1 1 309.366 1.286 1 0 DDAFMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-] ZINC000069488236 574416296 /nfs/dbraw/zinc/41/62/96/574416296.db2.gz VMRQQMJJMMDZBK-LBPRGKRZSA-N -1 1 301.346 1.945 1 0 endogenous,in-vitro DDAFMM COc1cc2oc(C)cc([O-])c-2c(=O)c1CC[C@H](O)C[C@H](C)O ZINC000013385311 560216141 /nfs/dbraw/zinc/21/61/41/560216141.db2.gz KGNHXSDZEFTYDT-ONGXEEELSA-N -1 1 322.357 1.880 1 0 biogenic,in-vitro DDAFMM Fc1cc(F)c(F)c([C@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000040939214 183149682 /nfs/dbraw/zinc/14/96/82/183149682.db2.gz HJLIOQAZIYHNGR-RXMQYKEDSA-N -1 1 306.251 1.890 1 0 DDAFMM Fc1cc(F)c(F)c([C@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000040939214 183149685 /nfs/dbraw/zinc/14/96/85/183149685.db2.gz HJLIOQAZIYHNGR-RXMQYKEDSA-N -1 1 306.251 1.890 1 0 DDAFMM CCCCCCNC(=O)n1cc(Br)c(=O)[n-]c1=O ZINC000095590957 185382211 /nfs/dbraw/zinc/38/22/11/185382211.db2.gz DNJPRWUWXCQZFI-UHFFFAOYSA-N -1 1 318.171 1.437 1 0 DDAFMM O=C1CCC(=O)N1CC[C@@H]1CC(c2ccc([O-])c(F)c2)=NO1 ZINC000043071792 183334344 /nfs/dbraw/zinc/33/43/44/183334344.db2.gz QBGLVEXGOZXCRT-SNVBAGLBSA-N -1 1 306.293 1.563 1 0 DDAFMM CC[C@@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001997860 560185360 /nfs/dbraw/zinc/18/53/60/560185360.db2.gz PITVQFJBUFDJDD-DGFSRKRXSA-N -1 1 317.389 1.653 1 0 endogenous,in-vitro DDAFMM CCOC(=O)c1cnc(Br)c([O-])c1C(=O)OCC ZINC000205683332 354306773 /nfs/dbraw/zinc/30/67/73/354306773.db2.gz XEGVJTSJJBYECB-UHFFFAOYSA-N -1 1 318.123 1.903 2 0 DDAFMM CCOC(=O)c1cnc(-c2ccc(OC)cc2OC)[n-]c1=O ZINC000039243761 183015812 /nfs/dbraw/zinc/01/58/12/183015812.db2.gz MFTDNOFYYUJVQN-UHFFFAOYSA-N -1 1 304.302 1.631 1 0 DDAFMM O=C1CCC(=O)N1CC[C@H]1CC(c2ccc([O-])c(F)c2)=NO1 ZINC000043071796 183334645 /nfs/dbraw/zinc/33/46/45/183334645.db2.gz QBGLVEXGOZXCRT-JTQLQIEISA-N -1 1 306.293 1.563 1 0 DDAFMM COc1ccc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2O)cc1O ZINC000006484602 181344972 /nfs/dbraw/zinc/34/49/72/181344972.db2.gz KQNGHARGJDXHKF-HOTGVXAUSA-N -1 1 318.281 1.489 1 0 in-man,metabolite DDAFMM O=C(CSc1nccc(=O)[n-]1)N1CCc2ccccc2C1 ZINC000018029595 182089730 /nfs/dbraw/zinc/08/97/30/182089730.db2.gz SMXUDIJMNQCSNF-UHFFFAOYSA-N -1 1 301.371 1.859 3 0 DDAFMM C[C@@]1(CCc2ccccc2)Nc2nc(N)[n-]c(=O)c2N=C1CO ZINC000003871289 181051190 /nfs/dbraw/zinc/05/11/90/181051190.db2.gz XMFJTCGUDFSWSW-INIZCTEOSA-N -1 1 313.361 1.234 1 0 in-vivo DDAFMM COc1ccc([C@@]2(O)COc3cc([O-])ccc3C2=O)c(OC)c1 ZINC000096908601 185390893 /nfs/dbraw/zinc/39/08/93/185390893.db2.gz ITWVCZGLHWNQIQ-KRWDZBQOSA-N -1 1 316.309 1.872 1 0 DDAFMM COC1=CC=C2N[C@@H](n3cc(C)c(=O)c(C)c3C(=O)[O-])N=C2C1 ZINC000205481626 484134346 /nfs/dbraw/zinc/13/43/46/484134346.db2.gz DDZNFULACDCQIY-MRXNPFEDSA-N -1 1 315.329 1.482 2 0 DDAFMM Nc1ccn(CCC[C@H](c2ccccc2)[P@](=O)([O-])O)c(=O)n1 ZINC000017219195 182080276 /nfs/dbraw/zinc/08/02/76/182080276.db2.gz CNEPZYDAYHEFJQ-GFCCVEGCSA-N -1 1 323.289 1.525 1 0 DDAFMM Fc1cc(F)c(F)c([C@@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000040939215 183150110 /nfs/dbraw/zinc/15/01/10/183150110.db2.gz HJLIOQAZIYHNGR-YFKPBYRVSA-N -1 1 306.251 1.890 1 0 DDAFMM Fc1cc(F)c(F)c([C@@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000040939215 183150113 /nfs/dbraw/zinc/15/01/13/183150113.db2.gz HJLIOQAZIYHNGR-YFKPBYRVSA-N -1 1 306.251 1.890 1 0 DDAFMM O=C1[N-]C(=O)[C@@]2(N1)c1ccccc1NC(=O)N2Cc1ccccc1 ZINC000003798084 181046230 /nfs/dbraw/zinc/04/62/30/181046230.db2.gz SJBOZWRUJUQUIK-QGZVFWFLSA-N -1 1 322.324 1.727 1 0 DDAFMM O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1[O-])CCCC2 ZINC000003842368 181047867 /nfs/dbraw/zinc/04/78/67/181047867.db2.gz BXGKUPHBJWLRPJ-UHFFFAOYSA-N -1 1 317.320 1.354 1 0 DDAFMM O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc([O-])cc1 ZINC000040465230 183071658 /nfs/dbraw/zinc/07/16/58/183071658.db2.gz OKQMHEALFVRDGQ-UHFFFAOYSA-N -1 1 304.267 1.058 1 0 DDAFMM COc1ccc([C@@H]2C(=O)c3c(O)cc([O-])cc3O[C@H]2O)cc1 ZINC000014758884 560225460 /nfs/dbraw/zinc/22/54/60/560225460.db2.gz IIQJLBKXWGKSKE-CZUORRHYSA-N -1 1 302.282 1.784 1 0 in-vitro DDAFMM CC(=O)Nc1ccc([C@H](O)CSc2nc(C)cc(=O)[n-]2)cc1 ZINC000072107278 191037385 /nfs/dbraw/zinc/03/73/85/191037385.db2.gz ONYHRCLBDDLZNZ-CYBMUJFWSA-N -1 1 319.386 1.862 1 0 DDAFMM CC[C@H](C)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027015 571765739 /nfs/dbraw/zinc/76/57/39/571765739.db2.gz PITVQFJBUFDJDD-VZJVUDMVSA-N -1 1 317.389 1.653 1 0 endogenous,in-vitro DDAFMM O=S(=O)([N-]c1ccccc1)n1cnc2c1nc[nH]c2=S ZINC000095603546 185382478 /nfs/dbraw/zinc/38/24/78/185382478.db2.gz LLTGOUAOYBWVNT-UHFFFAOYSA-N -1 1 307.360 1.694 1 0 DDAFMM CC(=O)Nc1cn2cc(C=C3SC(=O)[N-]C3=O)ccc2n1 ZINC000073162622 191286522 /nfs/dbraw/zinc/28/65/22/191286522.db2.gz CCECKHDWHUIQQG-WTKPLQERSA-N -1 1 302.315 1.617 1 0 in-vitro DDAFMM CC(=O)O[C@H](C)c1ccc2occ(-c3nn[n-]n3)c(=O)c2c1 ZINC000060132256 184144342 /nfs/dbraw/zinc/14/43/42/184144342.db2.gz GYMGASUTLGPZRZ-SSDOTTSWSA-N -1 1 300.274 1.597 1 0 DDAFMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OCC(N)=O ZINC000023162631 182351964 /nfs/dbraw/zinc/35/19/64/182351964.db2.gz MLAYDSMCVVEPNF-YHYXMXQVSA-N -1 1 324.383 1.888 1 0 DDAFMM CC(=O)Nc1ccc([C@@H](O)CSc2nc(C)cc(=O)[n-]2)cc1 ZINC000072107277 191037332 /nfs/dbraw/zinc/03/73/32/191037332.db2.gz ONYHRCLBDDLZNZ-ZDUSSCGKSA-N -1 1 319.386 1.862 1 0 DDAFMM Cc1cc(=O)oc2cc(C(=O)[N-]C(=O)[C@@H](N)C(C)C)ccc12 ZINC000040395414 183060843 /nfs/dbraw/zinc/06/08/43/183060843.db2.gz FSFYWSFIXXONKQ-AWEZNQCLSA-N -1 1 302.330 1.341 1 0 DDAFMM CC(C)=CCC[N@H+](C)CCO[P@@](=O)([O-])OP(=O)([O-])O ZINC000006363175 181334300 /nfs/dbraw/zinc/33/43/00/181334300.db2.gz UWHNDWYDKGVRGE-UHFFFAOYSA-N -1 1 317.215 1.501 1 0 in-vivo DDAFMM CC(C)=CCC[N@@H+](C)CCO[P@@](=O)([O-])OP(=O)([O-])O ZINC000006363175 181334302 /nfs/dbraw/zinc/33/43/02/181334302.db2.gz UWHNDWYDKGVRGE-UHFFFAOYSA-N -1 1 317.215 1.501 1 0 in-vivo DDAFMM CC(C)=CCC[NH+](C)CCO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000006363175 181334305 /nfs/dbraw/zinc/33/43/05/181334305.db2.gz UWHNDWYDKGVRGE-UHFFFAOYSA-N -1 1 317.215 1.501 1 0 in-vivo DDAFMM CC(C)=CCC[NH+](C)CCO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000006363175 181334306 /nfs/dbraw/zinc/33/43/06/181334306.db2.gz UWHNDWYDKGVRGE-UHFFFAOYSA-N -1 1 317.215 1.501 1 0 in-vivo DDAFMM COc1ccc(C[C@]2(O)COc3cc([O-])cc(O)c3C2=O)cc1 ZINC000014758416 277902774 /nfs/dbraw/zinc/90/27/74/277902774.db2.gz BLSFQQNRFOVLGQ-KRWDZBQOSA-N -1 1 316.309 1.655 1 0 biogenic,in-vitro DDAFMM O=C1c2c(O)cc([O-])cc2O[C@H](c2cc(O)cc(O)c2)[C@H]1O ZINC000014643756 560223475 /nfs/dbraw/zinc/22/34/75/560223475.db2.gz SRHDEHLQIMAWNV-LSDHHAIUSA-N -1 1 304.254 1.186 1 0 biogenic,in-vitro DDAFMM N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-] ZINC000069488234 574416270 /nfs/dbraw/zinc/41/62/70/574416270.db2.gz VMRQQMJJMMDZBK-GFCCVEGCSA-N -1 1 301.346 1.945 1 0 endogenous,in-vitro DDAFMM O=c1c2c([O-])cc(O)cc2[nH]c(=S)n1-c1ccc(O)cc1 ZINC000013685443 581101439 /nfs/dbraw/zinc/10/14/39/581101439.db2.gz YAYUCBMGQHHMGJ-UHFFFAOYSA-N -1 1 302.311 1.791 1 0 DDAFMM CCOC(=O)C[C@H](c1c[nH]c2ccc(OC)cc21)c1nn[n-]n1 ZINC000027849700 182493302 /nfs/dbraw/zinc/49/33/02/182493302.db2.gz QVZHAQSAXCKLFQ-LLVKDONJSA-N -1 1 315.333 1.775 1 0 DDAFMM Cc1cc(=O)oc2cc(C(=O)[N-]C(=O)[C@@H](N)CC(C)C)ccc12 ZINC000040939133 183150066 /nfs/dbraw/zinc/15/00/66/183150066.db2.gz RSBNJPOTPIMXRE-ZDUSSCGKSA-N -1 1 316.357 1.731 1 0 DDAFMM COc1cc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2O)ccc1O ZINC000100825624 560052512 /nfs/dbraw/zinc/05/25/12/560052512.db2.gz JWYULKXTGMJKKM-CVEARBPZSA-N -1 1 318.281 1.489 1 0 endogenous,in-man DDAFMM CC(=O)O[C@@H](C)c1ccc2occ(-c3nn[n-]n3)c(=O)c2c1 ZINC000060132254 184144430 /nfs/dbraw/zinc/14/44/30/184144430.db2.gz GYMGASUTLGPZRZ-ZETCQYMHSA-N -1 1 300.274 1.597 1 0 DDAFMM