smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] ZINC000000902108 386168583 /nfs/dbraw/zinc/16/85/83/386168583.db2.gz HHKPKXCSHMJWCF-WVBDSBKLSA-N -3 0 206.150 -1.003 40 0 metabolite,world BAABRL O=P([O-])([O-])O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000001532661 368642401 /nfs/dbraw/zinc/64/24/01/368642401.db2.gz YXJDFQJKERBOBM-FCAWWPLPSA-N -2 0 230.109 -2.465 40 0 BAABRL O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000001532702 368642383 /nfs/dbraw/zinc/64/23/83/368642383.db2.gz YXJDFQJKERBOBM-NEEWWZBLSA-N -2 0 230.109 -2.465 40 0 BAABRL O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-] ZINC000001532740 574411225 /nfs/dbraw/zinc/41/12/25/574411225.db2.gz DSLZVSRJTYRBFB-MMPJQOAZSA-N -2 0 210.138 -3.401 40 0 endogenous,in-man BAABRL [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000001575288 342703675 /nfs/dbraw/zinc/70/36/75/342703675.db2.gz FRYULLIZUDQONW-IMJSIDKUSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000001575289 342703700 /nfs/dbraw/zinc/70/37/00/342703700.db2.gz FRYULLIZUDQONW-DMTCNVIQSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000001575290 181537828 /nfs/dbraw/zinc/53/78/28/181537828.db2.gz FRYULLIZUDQONW-IUYQGCFVSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000001575291 342703726 /nfs/dbraw/zinc/70/37/26/342703726.db2.gz FRYULLIZUDQONW-QWWZWVQMSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL C[C@H](NC=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000001576055 383907385 /nfs/dbraw/zinc/90/73/85/383907385.db2.gz LHABKUQGILYABA-WHFBIAKZSA-N -2 0 232.192 -1.835 40 0 BAABRL C[C@@H](NC=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000001576056 383907555 /nfs/dbraw/zinc/90/75/55/383907555.db2.gz LHABKUQGILYABA-UHNVWZDZSA-N -2 0 232.192 -1.835 40 0 BAABRL C[C@H](NC=O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000001576057 176831663 /nfs/dbraw/zinc/83/16/63/176831663.db2.gz LHABKUQGILYABA-CRCLSJGQSA-N -2 0 232.192 -1.835 40 0 BAABRL C[C@@H](NC=O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000001576058 383907122 /nfs/dbraw/zinc/90/71/22/383907122.db2.gz LHABKUQGILYABA-RFZPGFLSSA-N -2 0 232.192 -1.835 40 0 BAABRL O=C([O-])CO[C@H]1C=CC(=O)N(CC(=O)[O-])N1 ZINC000001577677 383907290 /nfs/dbraw/zinc/90/72/90/383907290.db2.gz XETUKMVKMLMNJZ-YFKPBYRVSA-N -2 0 230.176 -1.599 40 0 BAABRL Nc1nc2[n-]c(=O)c(CC(=O)[O-])nc2c(=O)[nH]1 ZINC000001595134 342704822 /nfs/dbraw/zinc/70/48/22/342704822.db2.gz FJVAVKILJZVYOM-UHFFFAOYSA-N -2 0 237.175 -1.784 40 0 BAABRL CC1(C)[C@]2(C(=O)[O-])C(=O)NC(=O)[C@]12C(=O)[O-] ZINC000001638479 346461187 /nfs/dbraw/zinc/46/11/87/346461187.db2.gz KKJZIXCWOBIQCT-DTORHVGOSA-N -2 0 227.172 -1.175 40 0 BAABRL O=C([O-])C1(C(=O)[O-])CC1(C(=O)[O-])C(=O)O ZINC000001642213 398093738 /nfs/dbraw/zinc/09/37/38/398093738.db2.gz FGQOVSPPSXYIBT-UHFFFAOYSA-N -3 0 218.117 -1.299 40 0 BAABRL O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C(=O)[O-] ZINC000001642634 363066420 /nfs/dbraw/zinc/06/64/20/363066420.db2.gz ADNYRESTPVTTEP-UHFFFAOYSA-N -2 0 200.106 -1.540 40 0 BAABRL O=C([O-])C1OCC2(CO1)COC(C(=O)[O-])OC2 ZINC000001679355 383919758 /nfs/dbraw/zinc/91/97/58/383919758.db2.gz QITPQJKWDAOVHP-UHFFFAOYSA-N -2 0 248.187 -1.112 40 0 BAABRL O=C([O-])CCC(=O)NCCNC(=O)CC(=O)[O-] ZINC000001703837 383926184 /nfs/dbraw/zinc/92/61/84/383926184.db2.gz XVAVPDRIYQXXSO-UHFFFAOYSA-N -2 0 246.219 -1.442 40 0 BAABRL [NH3+][C@@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001709621 346210769 /nfs/dbraw/zinc/21/07/69/346210769.db2.gz KXAWLANLJYMEGB-IMJSIDKUSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL [NH3+][C@H](CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001709622 342710436 /nfs/dbraw/zinc/71/04/36/342710436.db2.gz KXAWLANLJYMEGB-DMTCNVIQSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL [NH3+][C@@H](CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001709623 342710406 /nfs/dbraw/zinc/71/04/06/342710406.db2.gz KXAWLANLJYMEGB-IUYQGCFVSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL [NH3+][C@H](CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001709624 342710399 /nfs/dbraw/zinc/71/03/99/342710399.db2.gz KXAWLANLJYMEGB-QWWZWVQMSA-N -2 0 248.191 -2.168 40 0 endogenous,in-man BAABRL NC(=O)C[C@@H]([N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000001732849 181242176 /nfs/dbraw/zinc/24/21/76/181242176.db2.gz BJMXKMSTCRAHAJ-UWTATZPHSA-N -2 0 228.126 -1.007 40 0 BAABRL O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-] ZINC000002013424 574411677 /nfs/dbraw/zinc/41/16/77/574411677.db2.gz DSLZVSRJTYRBFB-YCAKELIYSA-N -2 0 210.138 -3.401 40 0 endogenous,in-man BAABRL O=C([O-])CO[C@@H]1C=CC(=O)N(CC(=O)[O-])N1 ZINC000002046313 383946068 /nfs/dbraw/zinc/94/60/68/383946068.db2.gz XETUKMVKMLMNJZ-RXMQYKEDSA-N -2 0 230.176 -1.599 40 0 BAABRL O=C([O-])[C@H]1O[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000002563982 188274779 /nfs/dbraw/zinc/27/47/79/188274779.db2.gz UFOIOXZLTXNHQH-LDHWTSMMSA-N -4 0 248.143 -1.675 40 0 BAABRL CC(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000002568222 383975588 /nfs/dbraw/zinc/97/55/88/383975588.db2.gz CQTYJLQESPLSOP-ZCFIWIBFSA-N -2 0 246.219 -1.443 40 0 in-vitro BAABRL O=C([O-])C(C(=O)[O-])C(C(=O)[O-])C(=O)O ZINC000003201697 351999048 /nfs/dbraw/zinc/99/90/48/351999048.db2.gz XWENCHGJOCJZQO-UHFFFAOYSA-N -3 0 206.106 -1.443 40 0 BAABRL COC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000003593496 173629536 /nfs/dbraw/zinc/62/95/36/173629536.db2.gz YUTUUOJFXIMELV-ZETCQYMHSA-N -2 0 206.150 -1.160 40 0 biogenic,in-vitro BAABRL COC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-] ZINC000003593497 173638390 /nfs/dbraw/zinc/63/83/90/173638390.db2.gz YUTUUOJFXIMELV-SSDOTTSWSA-N -2 0 206.150 -1.160 40 0 biogenic,in-vitro BAABRL O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-] ZINC000003860635 574412048 /nfs/dbraw/zinc/41/20/48/574412048.db2.gz DSLZVSRJTYRBFB-LDHWTSMMSA-N -2 0 210.138 -3.401 40 0 endogenous,in-man BAABRL COC(=O)C(O)(CC(=O)[O-])CC(=O)[O-] ZINC000003861629 173507604 /nfs/dbraw/zinc/50/76/04/173507604.db2.gz HCVBQXINVUFVCE-UHFFFAOYSA-N -2 0 206.150 -1.160 40 0 biogenic,in-vitro BAABRL [NH3+][C@H](C(=O)[O-])C1[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000003995770 352493190 /nfs/dbraw/zinc/49/31/90/352493190.db2.gz MATPZHBYOVDBLI-JJYYJPOSSA-N -2 0 203.150 -1.570 40 0 in-vitro BAABRL O=P([O-])([O-])O[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000004096131 384038215 /nfs/dbraw/zinc/03/82/15/384038215.db2.gz KBDKAJNTYKVSEK-LMVFSUKVSA-N -2 0 214.110 -1.436 40 0 endogenous,in-man BAABRL O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004521831 384064647 /nfs/dbraw/zinc/06/46/47/384064647.db2.gz KTVPXOYAKDPRHY-SQOUGZDYSA-N -2 0 230.109 -2.465 40 0 in-vivo BAABRL O=S(=O)([O-])[C@H](O)C[C@@H](O)S(=O)(=O)[O-] ZINC000004683831 182902584 /nfs/dbraw/zinc/90/25/84/182902584.db2.gz FFXHMMWVYJWNEM-HRFVKAFMSA-N -2 0 236.223 -2.211 40 0 BAABRL O=S(=O)([O-])[C@@H](O)C[C@@H](O)S(=O)(=O)[O-] ZINC000004683833 342750323 /nfs/dbraw/zinc/75/03/23/342750323.db2.gz FFXHMMWVYJWNEM-WSOKHJQSSA-N -2 0 236.223 -2.211 40 0 BAABRL O=S(=O)([O-])[C@@H](O)C[C@H](O)S(=O)(=O)[O-] ZINC000004683835 182902493 /nfs/dbraw/zinc/90/24/93/182902493.db2.gz FFXHMMWVYJWNEM-PWNYCUMCSA-N -2 0 236.223 -2.211 40 0 BAABRL COC(=O)c1cc(O)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000005012314 384093563 /nfs/dbraw/zinc/09/35/63/384093563.db2.gz KPMGHUFDSAZVGQ-UHFFFAOYSA-N -2 0 237.171 -1.309 40 0 BAABRL O=S(=O)([O-])c1cncc(S(=O)(=O)[O-])n1 ZINC000005124992 342758832 /nfs/dbraw/zinc/75/88/32/342758832.db2.gz GIHPPFBDJYGLHQ-UHFFFAOYSA-N -2 0 240.218 -1.030 40 0 BAABRL O=C([O-])[C@@H](CS(=O)(=O)[O-])S(=O)(=O)[O-] ZINC000005340116 342762326 /nfs/dbraw/zinc/76/23/26/342762326.db2.gz RRDDXOPJBKBXPK-UWTATZPHSA-N -3 0 234.207 -1.785 40 0 BAABRL O=C([O-])C(S(=O)(=O)[O-])S(=O)(=O)[O-] ZINC000005368832 187929416 /nfs/dbraw/zinc/92/94/16/187929416.db2.gz CRSOHRGWJHCOCT-UHFFFAOYSA-N -3 0 220.180 -1.827 40 0 BAABRL NC(=O)NC(S(=O)(=O)[O-])S(=O)(=O)[O-] ZINC000005368838 181255663 /nfs/dbraw/zinc/25/56/63/181255663.db2.gz QBQXPKPKZOXYIH-UHFFFAOYSA-N -2 0 234.211 -2.286 40 0 BAABRL COC(=O)NC(S(=O)(=O)[O-])S(=O)(=O)[O-] ZINC000005368839 342762729 /nfs/dbraw/zinc/76/27/29/342762729.db2.gz MHIJCUTYQPLIFG-UHFFFAOYSA-N -2 0 249.222 -1.598 40 0 BAABRL NC(=O)C[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000005502126 181245413 /nfs/dbraw/zinc/24/54/13/181245413.db2.gz BJMXKMSTCRAHAJ-REOHCLBHSA-N -2 0 228.126 -1.007 40 0 BAABRL C[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-] ZINC000005515548 175624248 /nfs/dbraw/zinc/62/42/48/175624248.db2.gz CIEZZGWIJBXOTE-BYPYZUCNSA-N -3 0 205.166 -1.069 40 0 BAABRL C[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-] ZINC000005531977 345938122 /nfs/dbraw/zinc/93/81/22/345938122.db2.gz CIEZZGWIJBXOTE-SCSAIBSYSA-N -3 0 205.166 -1.069 40 0 BAABRL O=C([O-])C(OP(=O)([O-])[O-])C(=O)[O-] ZINC000005575424 342766276 /nfs/dbraw/zinc/76/62/76/342766276.db2.gz JDJWRHWGRXRSDT-UHFFFAOYSA-N -4 0 200.039 -1.367 40 0 BAABRL CC(C)[C@H]([NH3+])C(=O)[N-]O[C@H](CC(=O)[O-])C(=O)[O-] ZINC000005761060 349265161 /nfs/dbraw/zinc/26/51/61/349265161.db2.gz KXQRAPMNPUXYGT-VDTYLAMSSA-N -2 0 248.235 -1.055 40 0 in-vitro BAABRL O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-] ZINC000005783661 363183860 /nfs/dbraw/zinc/18/38/60/363183860.db2.gz DSLZVSRJTYRBFB-LLEIAEIESA-N -2 0 210.138 -3.401 40 0 endogenous,in-man BAABRL O=C([O-])[C@H](CS(=O)(=O)[O-])S(=O)(=O)[O-] ZINC000005829551 342770572 /nfs/dbraw/zinc/77/05/72/342770572.db2.gz RRDDXOPJBKBXPK-REOHCLBHSA-N -3 0 234.207 -1.785 40 0 BAABRL Cn1c2nc(C(=O)[O-])nc-2c([O-])n(C)c1=O ZINC000008581213 342800896 /nfs/dbraw/zinc/80/08/96/342800896.db2.gz CUADZKWWQWDTQE-UHFFFAOYSA-N -2 0 224.176 -1.342 40 0 BAABRL O=C([O-])[C@@H]1O[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000012405021 187932613 /nfs/dbraw/zinc/93/26/13/187932613.db2.gz UFOIOXZLTXNHQH-ORZLYADOSA-N -4 0 248.143 -1.675 40 0 BAABRL O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O ZINC000012504154 384322592 /nfs/dbraw/zinc/32/25/92/384322592.db2.gz KTVPXOYAKDPRHY-MBMOQRBOSA-N -2 0 230.109 -2.465 40 0 in-vivo BAABRL O=C([O-])Cn1nnc2c1c(=O)[nH][n-]c2=O ZINC000016958839 397874572 /nfs/dbraw/zinc/87/45/72/397874572.db2.gz ZUOKLOCDYXYKER-UHFFFAOYSA-N -2 0 211.137 -1.283 40 0 BAABRL Cc1cc(O)c2c(n1)[N-]S(=O)(=O)[N-]C2=O ZINC000017215850 342922346 /nfs/dbraw/zinc/92/23/46/342922346.db2.gz RVAYFWZEHSMIKU-UHFFFAOYSA-N -2 0 229.217 -1.204 40 0 BAABRL N[C@H](C(=O)[O-])[C@]([NH3+])(CC(=O)[O-])C(=O)[O-] ZINC000019366729 342946855 /nfs/dbraw/zinc/94/68/55/342946855.db2.gz LOOXCFGXUBKZII-AWFVSMACSA-N -2 0 206.154 -2.345 40 0 BAABRL N[C@H](C(=O)[O-])[C@@]([NH3+])(CC(=O)[O-])C(=O)[O-] ZINC000019366731 342946815 /nfs/dbraw/zinc/94/68/15/342946815.db2.gz LOOXCFGXUBKZII-CVYQJGLWSA-N -2 0 206.154 -2.345 40 0 BAABRL N[C@@H](C(=O)[O-])[C@]([NH3+])(CC(=O)[O-])C(=O)[O-] ZINC000019366732 342946885 /nfs/dbraw/zinc/94/68/85/342946885.db2.gz LOOXCFGXUBKZII-BBIVZNJYSA-N -2 0 206.154 -2.345 40 0 BAABRL N[C@@H](C(=O)[O-])[C@@]([NH3+])(CC(=O)[O-])C(=O)[O-] ZINC000019366734 342946721 /nfs/dbraw/zinc/94/67/21/342946721.db2.gz LOOXCFGXUBKZII-DZSWIPIPSA-N -2 0 206.154 -2.345 40 0 BAABRL O=C([O-])[C@H]1[C@@H]2O[C@@H]2[C@H]2O[C@H]2[C@H]1C(=O)[O-] ZINC000025626070 136278209 /nfs/dbraw/zinc/27/82/09/136278209.db2.gz PGOTVOVRJOWWCM-PQRKRRIQSA-N -2 0 200.146 -1.064 40 0 BAABRL O=C([O-])[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C(=O)[O-] ZINC000031350399 343217735 /nfs/dbraw/zinc/21/77/35/343217735.db2.gz YIHNLKXIMXGECA-XIXRPRMCSA-N -2 0 240.080 -1.691 40 0 BAABRL O=C([O-])[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(=O)[O-] ZINC000031350403 343217768 /nfs/dbraw/zinc/21/77/68/343217768.db2.gz YIHNLKXIMXGECA-JCYAYHJZSA-N -2 0 240.080 -1.691 40 0 BAABRL O=C([O-])[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C(=O)[O-] ZINC000031350406 182505203 /nfs/dbraw/zinc/50/52/03/182505203.db2.gz YIHNLKXIMXGECA-LWMBPPNESA-N -2 0 240.080 -1.691 40 0 BAABRL CS(=O)(=O)c1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000040546616 387785323 /nfs/dbraw/zinc/78/53/23/387785323.db2.gz MDPUVOCFJVLDHU-UHFFFAOYSA-N -2 0 232.217 -1.200 40 0 BAABRL CCOC(=O)[C@H](N)COP(=O)([O-])[O-] ZINC000197248777 398264032 /nfs/dbraw/zinc/26/40/32/398264032.db2.gz RUTCGGMOOOPHFE-SCSAIBSYSA-N -2 0 213.126 -1.014 40 0 BAABRL CCOC(=O)[C@@H](N)COP(=O)([O-])[O-] ZINC000197248785 347566326 /nfs/dbraw/zinc/56/63/26/347566326.db2.gz RUTCGGMOOOPHFE-BYPYZUCNSA-N -2 0 213.126 -1.014 40 0 BAABRL O=C([O-])CCc1n[n-]c2nnnn2c1=O ZINC000216838289 259305612 /nfs/dbraw/zinc/30/56/12/259305612.db2.gz VDPVCSTWDPHUFH-UHFFFAOYSA-N -2 0 210.153 -1.775 40 0 BAABRL O=C([O-])C(C(=O)[O-])C1CS(=O)(=O)C1 ZINC000256055057 370639045 /nfs/dbraw/zinc/63/90/45/370639045.db2.gz YYHGLTMUNALGIO-UHFFFAOYSA-N -2 0 208.191 -1.184 40 0 BAABRL