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[C@H](NC(=O)c1ccco1)C(=O)[O-] ZINC000000077561 386333952 /nfs/dbraw/zinc/33/39/52/386333952.db2.gz YQTLEIHRDNVLQE-YFKPBYRVSA-N -2 0 227.172 -0.063 50 0 BBAARL O=C([O-])C[C@@H](NC(=O)c1ccco1)C(=O)[O-] ZINC000000077564 386333774 /nfs/dbraw/zinc/33/37/74/386333774.db2.gz YQTLEIHRDNVLQE-RXMQYKEDSA-N -2 0 227.172 -0.063 50 0 BBAARL O=C([O-])[C@@]12CC[C@@](C(=O)[O-])(CC1=O)C(=O)C2 ZINC000000173647 368512826 /nfs/dbraw/zinc/51/28/26/368512826.db2.gz XQIBGVDOSWYGGA-NXEZZACHSA-N -2 0 226.184 -0.146 50 0 BBAARL O=C([O-])C[C@H](NC(=O)c1cccnc1)C(=O)[O-] ZINC000000517321 182482045 /nfs/dbraw/zinc/48/20/45/182482045.db2.gz LSIRGZKVRFDTNG-ZETCQYMHSA-N -2 0 238.199 -0.261 50 0 BBAARL O=C([O-])C[C@@H](NC(=O)c1cccnc1)C(=O)[O-] ZINC000000517322 385385337 /nfs/dbraw/zinc/38/53/37/385385337.db2.gz LSIRGZKVRFDTNG-SSDOTTSWSA-N -2 0 238.199 -0.261 50 0 BBAARL O=C([O-])CNC=C1C(=O)NC(=S)NC1=O ZINC000001052072 385731823 /nfs/dbraw/zinc/73/18/23/385731823.db2.gz OMUSFKVATZNCEN-UHFFFAOYSA-N -2 0 229.217 -0.673 50 0 BBAARL n1onc2c1[N-]C1[N-]c3nonc3NC1N2 ZINC000001055318 342696590 /nfs/dbraw/zinc/69/65/90/342696590.db2.gz AFEZRHMPPQJNLD-UHFFFAOYSA-N -2 0 222.168 -0.520 50 0 BBAARL O=C([O-])CCNc1n[nH]c(=S)[n-]c1=O ZINC000001236369 385992000 /nfs/dbraw/zinc/99/20/00/385992000.db2.gz KTLUXJVFPIACDY-UHFFFAOYSA-N -2 0 216.222 -0.286 50 0 BBAARL O=C1[N-]C(=O)[C@H]([C@@H]2SC(=O)[N-]C2=O)S1 ZINC000001239561 342698700 /nfs/dbraw/zinc/69/87/00/342698700.db2.gz AZCJABZHQBRNCG-LWMBPPNESA-N -2 0 232.242 -0.310 50 0 BBAARL CC(NCC(=O)[O-])=C1C(=O)[N-]C(=O)NC1=O ZINC000001268795 188081978 /nfs/dbraw/zinc/08/19/78/188081978.db2.gz PJEZALBIJIMBQT-UHFFFAOYSA-N -2 0 227.176 -0.655 50 0 BBAARL O=C([O-])C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)[O-] ZINC000001269768 386160060 /nfs/dbraw/zinc/16/00/60/386160060.db2.gz CRCJOBAWARYSAS-WDSKDSINSA-N -2 0 236.245 -0.403 50 0 BBAARL C[C@H](Sc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000001304709 177030246 /nfs/dbraw/zinc/03/02/46/177030246.db2.gz RHHZZMNGKMZLIA-REOHCLBHSA-N -2 0 217.206 -0.977 50 0 in-vitro BBAARL C[C@@H](Sc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000001304710 176010050 /nfs/dbraw/zinc/01/00/50/176010050.db2.gz RHHZZMNGKMZLIA-UWTATZPHSA-N -2 0 217.206 -0.977 50 0 BBAARL O=C([O-])C(=O)CC1(C(=O)[O-])C=CC(O)C=C1 ZINC000001532584 537911116 /nfs/dbraw/zinc/91/11/16/537911116.db2.gz FPWMCUPFBRFMLH-UHFFFAOYSA-N -2 0 226.184 -0.412 50 0 endogenous,in-man BBAARL C[C@@](O)(CCOP(=O)([O-])[O-])CC(=O)[O-] ZINC000001532853 342702493 /nfs/dbraw/zinc/70/24/93/342702493.db2.gz OKZYCXHTTZZYSK-ZCFIWIBFSA-N -2 0 228.137 -0.289 50 0 endogenous,in-man BBAARL O=C([O-])CC[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000001532902 383901817 /nfs/dbraw/zinc/90/18/17/383901817.db2.gz XKJVEVRQMLKSMO-SSDOTTSWSA-N -3 0 206.150 -0.858 50 0 endogenous,in-man BBAARL C/C(=C\[C@@H]([NH3+])C(=O)[O-])C[P@@](=O)([O-])O ZINC000001534963 342702553 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0 BBAARL NC(=O)CC[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000001618887 181227532 /nfs/dbraw/zinc/22/75/32/181227532.db2.gz DZSRTQQASVFEBN-VKHMYHEASA-N -2 0 242.153 -0.616 50 0 BBAARL O=C([O-])CS[C@H](CC(=O)[O-])C(=O)[O-] ZINC000001689746 383923838 /nfs/dbraw/zinc/92/38/38/383923838.db2.gz JPHVSDWIWBDHOC-GSVOUGTGSA-N -3 0 208.191 -0.268 50 0 BBAARL O=C([O-])CC[NH+](CCC(=O)[O-])CCC(=O)[O-] ZINC000001728397 383931595 /nfs/dbraw/zinc/93/15/95/383931595.db2.gz IWTIBPIVCKUAHK-UHFFFAOYSA-N -2 0 233.220 -0.288 50 0 BBAARL Nc1cc(C(=O)[O-])c(O)c(S(=O)(=O)[O-])c1 ZINC000001733909 342711929 /nfs/dbraw/zinc/71/19/29/342711929.db2.gz MLPWLRUWQJVULT-UHFFFAOYSA-N -2 0 233.201 -0.081 50 0 BBAARL O=C([O-])CCN(CCC(=O)[O-])[N+](=O)[O-] ZINC000001742027 182442863 /nfs/dbraw/zinc/44/28/63/182442863.db2.gz MXPYFZODOSRODU-UHFFFAOYSA-N -2 0 206.154 -0.571 50 0 BBAARL Cc1[n-][nH]c(=O)c1Sc1n[nH]c(=O)[n-]c1=O ZINC000001748579 386492090 /nfs/dbraw/zinc/49/20/90/386492090.db2.gz YEMIRCUXCUKUTG-UHFFFAOYSA-N -2 0 241.232 -0.241 50 0 BBAARL O=S(=O)([O-])CCCCS(=O)(=O)[O-] ZINC000001763010 342712298 /nfs/dbraw/zinc/71/22/98/342712298.db2.gz VERAMNDAEAQRGS-UHFFFAOYSA-N -2 0 218.252 -0.458 50 0 BBAARL O=C([O-])CC[C@](O)(CC(=O)[O-])C(=O)[O-] ZINC000002018106 383943176 /nfs/dbraw/zinc/94/31/76/383943176.db2.gz XKJVEVRQMLKSMO-ZETCQYMHSA-N -3 0 206.150 -0.858 50 0 in-vitro BBAARL Nc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O ZINC000002034090 342714833 /nfs/dbraw/zinc/71/48/33/342714833.db2.gz ZLTOYIGWKLTQBJ-UHFFFAOYSA-N -2 0 233.201 -0.081 50 0 BBAARL O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000002038400 182544705 /nfs/dbraw/zinc/54/47/05/182544705.db2.gz WOSVXXBNNCUXMT-KKQCNMDGSA-N -4 0 246.171 -0.807 50 0 in-vitro BBAARL O=C([O-])CS[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002044243 383946432 /nfs/dbraw/zinc/94/64/32/383946432.db2.gz JPHVSDWIWBDHOC-VKHMYHEASA-N -3 0 208.191 -0.268 50 0 BBAARL O=C([O-])[C@@H]1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])[C@@H]1C(=O)[O-] ZINC000002077919 359635130 /nfs/dbraw/zinc/63/51/30/359635130.db2.gz WOSVXXBNNCUXMT-VERZDPOYSA-N -4 0 246.171 -0.807 50 0 in-vitro BBAARL CC(C)[C@@]([NH3+])(CC[P@@](=O)([O-])O)C(=O)[O-] ZINC000002115330 188159877 /nfs/dbraw/zinc/15/98/77/188159877.db2.gz SEMVEWVPZIKTDE-ZETCQYMHSA-N -2 0 225.181 -0.008 50 0 BBAARL O=C([O-])[C@@H]1CCCN1C[P@](=O)([O-])O ZINC000002267550 368142973 /nfs/dbraw/zinc/14/29/73/368142973.db2.gz VKPXRUJVBJBKGE-YFKPBYRVSA-N -2 0 209.138 -0.329 50 0 BBAARL O=C([O-])[C@H]1CCCN1C[P@](=O)([O-])O ZINC000002267552 368142714 /nfs/dbraw/zinc/14/27/14/368142714.db2.gz VKPXRUJVBJBKGE-RXMQYKEDSA-N -2 0 209.138 -0.329 50 0 BBAARL O=C([O-])c1nonc1-c1nonc1C(=O)[O-] ZINC000002271427 368199382 /nfs/dbraw/zinc/19/93/82/368199382.db2.gz BIDPONFMKOQVKS-UHFFFAOYSA-N -2 0 226.104 -0.484 50 0 BBAARL CCOC(OCC)[C@H](O)COP(=O)([O-])[O-] ZINC000002384698 170316177 /nfs/dbraw/zinc/31/61/77/170316177.db2.gz WUTWKLGSMFCXAH-ZCFIWIBFSA-N -2 0 244.180 -0.144 50 0 BBAARL CC(C)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-] ZINC000002384839 342719590 /nfs/dbraw/zinc/71/95/90/342719590.db2.gz CPMKYMGGYUFOHS-FSPLSTOPSA-N -2 0 232.236 -0.986 50 0 endogenous,in-man BBAARL CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002384843 383961620 /nfs/dbraw/zinc/96/16/20/383961620.db2.gz UPJONISHZRADBH-XPUUQOCRSA-N -2 0 246.263 -0.596 50 0 endogenous,in-man BBAARL CC[C@H](Sc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000002474332 371556509 /nfs/dbraw/zinc/55/65/09/371556509.db2.gz NSXPNTAFBWHZPH-VKHMYHEASA-N -2 0 231.233 -0.174 50 0 BBAARL CC[C@@H](Sc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000002474333 371557274 /nfs/dbraw/zinc/55/72/74/371557274.db2.gz NSXPNTAFBWHZPH-GSVOUGTGSA-N -2 0 231.233 -0.174 50 0 BBAARL O=C([O-])CCSc1n[nH]c(=O)[n-]c1=O ZINC000002475907 383966901 /nfs/dbraw/zinc/96/69/01/383966901.db2.gz LZTXBAHEHFBQPX-UHFFFAOYSA-N -2 0 217.206 -0.563 50 0 BBAARL CC[C@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000002475912 342720986 /nfs/dbraw/zinc/72/09/86/342720986.db2.gz ZTOLJVKBVSVWFX-VKHMYHEASA-N -2 0 214.181 -0.854 50 0 BBAARL CC[C@@H](Nc1n[nH]c(=O)[n-]c1=O)C(=O)[O-] ZINC000002475913 342720958 /nfs/dbraw/zinc/72/09/58/342720958.db2.gz ZTOLJVKBVSVWFX-GSVOUGTGSA-N -2 0 214.181 -0.854 50 0 BBAARL Nc1nc[n-]c2nc(S(=O)(=O)[O-])nc1-2 ZINC000002486839 383967194 /nfs/dbraw/zinc/96/71/94/383967194.db2.gz QYNWEMGNEDQMKI-UHFFFAOYSA-N -2 0 215.194 -0.818 50 0 BBAARL O=C([O-])[C@H](O)SCS[C@H](O)C(=O)[O-] ZINC000002508238 182504374 /nfs/dbraw/zinc/50/43/74/182504374.db2.gz QDZVTWPCIXWTLC-SYDPRGILSA-N -2 0 228.247 -0.784 50 0 BBAARL CC(C)OC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-] ZINC000002528012 167161404 /nfs/dbraw/zinc/16/14/04/167161404.db2.gz SKHXHUZZFVMERR-VIFPVBQESA-N -2 0 234.204 -0.382 50 0 endogenous,in-man BBAARL CC(=O)O[C@@H](C(=O)[O-])[C@@H](OC(C)=O)C(=O)[O-] ZINC000002545173 383974118 /nfs/dbraw/zinc/97/41/18/383974118.db2.gz DNISEZBAYYIQFB-PHDIDXHHSA-N -2 0 234.160 -0.981 50 0 BBAARL C[C@](O)(CCOP(=O)([O-])[O-])CC(=O)[O-] ZINC000002556397 383974331 /nfs/dbraw/zinc/97/43/31/383974331.db2.gz OKZYCXHTTZZYSK-LURJTMIESA-N -3 0 228.137 -0.289 50 0 BBAARL O=C([O-])CCCCCNc1n[nH]c(=O)[n-]c1=O ZINC000002559772 388848134 /nfs/dbraw/zinc/84/81/34/388848134.db2.gz MHJLYXUEJJUAKD-UHFFFAOYSA-N -2 0 242.235 -0.485 50 0 BBAARL O=P([O-])([O-])c1ccc(P(=O)([O-])[O-])cc1 ZINC000002566335 383976196 /nfs/dbraw/zinc/97/61/96/383976196.db2.gz JHDJUJAFXNIIIW-UHFFFAOYSA-N -4 0 238.072 -0.707 50 0 BBAARL C[C@]([NH3+])(C(=O)[O-])c1ccc(P(=O)([O-])[O-])cc1 ZINC000002567716 383976588 /nfs/dbraw/zinc/97/65/88/383976588.db2.gz PAONCRJPUQXPRW-SECBINFHSA-N -2 0 245.171 -0.252 50 0 in-vitro BBAARL C[C@@]([NH3+])(C(=O)[O-])c1ccc(P(=O)([O-])[O-])cc1 ZINC000002572804 342724953 /nfs/dbraw/zinc/72/49/53/342724953.db2.gz PAONCRJPUQXPRW-VIFPVBQESA-N -2 0 245.171 -0.252 50 0 in-vitro BBAARL CC(=O)O[C@H](C(=O)[O-])[C@H](OC(C)=O)C(=O)[O-] ZINC000002576963 188101305 /nfs/dbraw/zinc/10/13/05/188101305.db2.gz DNISEZBAYYIQFB-WDSKDSINSA-N -2 0 234.160 -0.981 50 0 BBAARL O=C([O-])COCCOCCOCC(=O)[O-] ZINC000002584582 182469209 /nfs/dbraw/zinc/46/92/09/182469209.db2.gz HJZZQNLKBWJYPD-UHFFFAOYSA-N -2 0 222.193 -0.795 50 0 BBAARL C[C@H](C(=O)[O-])c1c([O-])n(C)c(=O)n(C)c1=O ZINC000002597325 371608613 /nfs/dbraw/zinc/60/86/13/371608613.db2.gz RDHXSOJYPPJFQR-BYPYZUCNSA-N -2 0 228.204 -0.626 50 0 BBAARL O=C([O-])[C@H]1CS[C@]2(C(=O)[O-])CCC(=O)N12 ZINC000002634434 371614170 /nfs/dbraw/zinc/61/41/70/371614170.db2.gz GGRNQYLYTAMESX-VHWMUFPASA-N -2 0 231.229 -0.410 50 0 BBAARL O=C([O-])[C@H]1CS[C@@]2(C(=O)[O-])CCC(=O)N12 ZINC000002634435 526332720 /nfs/dbraw/zinc/33/27/20/526332720.db2.gz GGRNQYLYTAMESX-SPGJFGJESA-N -2 0 231.229 -0.410 50 0 BBAARL O=C([O-])[C@@H]1CS[C@]2(C(=O)[O-])CCC(=O)N12 ZINC000002634436 371614082 /nfs/dbraw/zinc/61/40/82/371614082.db2.gz GGRNQYLYTAMESX-NVNXEXLPSA-N -2 0 231.229 -0.410 50 0 BBAARL O=C([O-])[C@@H]1CS[C@@]2(C(=O)[O-])CCC(=O)N12 ZINC000002634437 371615656 /nfs/dbraw/zinc/61/56/56/371615656.db2.gz GGRNQYLYTAMESX-RNHFCUEFSA-N -2 0 231.229 -0.410 50 0 BBAARL 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