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@@](C)(O)C(=O)[O-] 21297792 572242268 /nfs/dbraw/zinc/24/22/68/572242268.db2.gz CPLWWXZZFYHPJY-WDSKDSINSA-N -2 0 178.140 -1.342 50 0 AAAARL C[C@@](O)(C(=O)[O-])[C@](C)(O)C(=O)[O-] 21297797 572243383 /nfs/dbraw/zinc/24/33/83/572243383.db2.gz CPLWWXZZFYHPJY-PHDIDXHHSA-N -2 0 178.140 -1.342 50 0 AAAARL O=C([O-])[C@H](O)C(O)[C@@H](O)C(=O)[O-] 1564969 574411221 /nfs/dbraw/zinc/41/12/21/574411221.db2.gz NPTTZSYLTYJCPR-PWNYCUMCSA-N -2 0 180.112 -2.762 50 0 endogenous,in-vitro AAAARL O=C([O-])[C@@H](O)C(O)[C@@H](O)C(=O)[O-] 1564967 574411222 /nfs/dbraw/zinc/41/12/22/574411222.db2.gz NPTTZSYLTYJCPR-MZJVJLTCSA-N -2 0 180.112 -2.762 50 0 endogenous,in-vitro AAAARL O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)[O-] 1564966 574411223 /nfs/dbraw/zinc/41/12/23/574411223.db2.gz NPTTZSYLTYJCPR-HRFVKAFMSA-N -2 0 180.112 -2.762 50 0 endogenous,in-vitro AAAARL NC(=O)N[C@H](CC(=O)[O-])C(=O)[O-] 1655440 574411359 /nfs/dbraw/zinc/41/13/59/574411359.db2.gz HLKXYZVTANABHZ-UWTATZPHSA-N -2 0 176.128 -1.417 50 0 endogenous,in-vitro AAAARL NC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] 2093008 574411791 /nfs/dbraw/zinc/41/17/91/574411791.db2.gz LCQLHJZYVOQKHU-GSVOUGTGSA-N -2 0 190.155 -1.027 50 0 endogenous,in-vitro AAAARL O=C([O-])[C@H](O)S[C@@H](O)C(=O)[O-] 6523841 486710269 /nfs/dbraw/zinc/71/02/69/486710269.db2.gz GKKDCVYTLFTCSA-QWWZWVQMSA-N -2 0 182.153 -1.474 50 0 AAAARL O=C([O-])[C@@H](O)S[C@@H](O)C(=O)[O-] 6523840 486710528 /nfs/dbraw/zinc/71/05/28/486710528.db2.gz GKKDCVYTLFTCSA-ZXZARUISSA-N -2 0 182.153 -1.474 50 0 AAAARL O=C([O-])C(=O)C(=O)[O-] 1532759 342946587 /nfs/dbraw/zinc/94/65/87/342946587.db2.gz XEEVLJKYYUVTRC-UHFFFAOYSA-N -2 0 118.044 -1.275 50 0 endogenous,in-man AAAARL O=C([O-])C(=O)C[C@@H](O)C(=O)[O-] 1532865 342946591 /nfs/dbraw/zinc/94/65/91/342946591.db2.gz WXSKVKPSMAHCSG-UWTATZPHSA-N -2 0 162.097 -1.524 50 0 endogenous,in-man AAAARL O=C([O-])c1[nH]c(=O)[n-]c(=O)c1F 1663959 342955237 /nfs/dbraw/zinc/95/52/37/342955237.db2.gz SEHFUALWMUWDKS-UHFFFAOYSA-N -2 0 174.087 -1.100 50 0 in-vivo AAAARL CC(=O)NC(C(=O)[O-])C(=O)[O-] 34383966 166268280 /nfs/dbraw/zinc/26/82/80/166268280.db2.gz JFTHBDBUVHRREF-UHFFFAOYSA-N -2 0 161.113 -1.340 50 0 AAAARL CC(=O)[N-]S(=O)(=O)[N-]C(C)=O 1708258 166278505 /nfs/dbraw/zinc/27/85/05/166278505.db2.gz OVGZINHUJMXVOO-UHFFFAOYSA-N -2 0 180.185 -1.497 50 0 AAAARL COC1C([O-])=NC(=O)N=C1[O-] 118216881 168225472 /nfs/dbraw/zinc/22/54/72/168225472.db2.gz FGKVVWXNTCPMDF-UHFFFAOYSA-N -2 0 158.113 -1.223 50 0 AAAARL C[C@@H](C(=O)[O-])C(=O)NCC(=O)[O-] 161559448 168325737 /nfs/dbraw/zinc/32/57/37/168325737.db2.gz WVFSQAGWCIATEH-GSVOUGTGSA-N -2 0 175.140 -1.092 50 0 AAAARL C[C@@](O)(C(=O)[O-])[C@@](C)(O)C(=O)[O-] 21297789 168495992 /nfs/dbraw/zinc/49/59/92/168495992.db2.gz CPLWWXZZFYHPJY-OLQVQODUSA-N -2 0 178.140 -1.342 50 0 AAAARL C[C@H](C(=O)[O-])C(=O)NCC(=O)[O-] 161559313 168515386 /nfs/dbraw/zinc/51/53/86/168515386.db2.gz WVFSQAGWCIATEH-VKHMYHEASA-N -2 0 175.140 -1.092 50 0 AAAARL N#CNc1nc([O-])cc(=O)[n-]1 5133260 169105704 /nfs/dbraw/zinc/10/57/04/169105704.db2.gz JCHNBNRIALLIDT-UHFFFAOYSA-N -2 0 152.113 -1.540 50 0 AAAARL NC(=O)CN(CC(=O)[O-])CC(=O)[O-] 2545127 169152001 /nfs/dbraw/zinc/15/20/01/169152001.db2.gz QZTKDVCDBIDYMD-UHFFFAOYSA-N -2 0 190.155 -2.057 50 0 in-vivo AAAARL NC(=O)NC(C(=O)[O-])C(=O)[O-] 71773920 169157521 /nfs/dbraw/zinc/15/75/21/169157521.db2.gz RLGLCRURIZZDGF-UHFFFAOYSA-N -2 0 162.101 -1.808 50 0 AAAARL NC(=O)Nc1c(O)nc(N)[nH]c1=O 2525838 169157627 /nfs/dbraw/zinc/15/76/27/169157627.db2.gz NCULITOVIKCFNW-UHFFFAOYSA-N -2 0 185.143 -3.006 50 0 in-vitro AAAARL NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] 895230 169158198 /nfs/dbraw/zinc/15/81/98/169158198.db2.gz HLKXYZVTANABHZ-REOHCLBHSA-N -2 0 176.128 -1.417 50 0 endogenous,in-man AAAARL NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] 1530283 169158245 /nfs/dbraw/zinc/15/82/45/169158245.db2.gz LCQLHJZYVOQKHU-VKHMYHEASA-N -2 0 190.155 -1.027 50 0 endogenous,fda AAAARL NN(CC(=O)[O-])CC(=O)[O-] 19167413 169232149 /nfs/dbraw/zinc/23/21/49/169232149.db2.gz QQQMJWSOHKTWDZ-UHFFFAOYSA-N -2 0 148.118 -1.669 50 0 in-vitro AAAARL NNc1nnc2c(=O)[n-]c(=O)nc-2[n-]1 5790513 169240195 /nfs/dbraw/zinc/24/01/95/169240195.db2.gz BYFJYVVOZULSEI-UHFFFAOYSA-N -2 0 195.142 -1.901 50 0 AAAARL [NH3+][C@@H](CC(C(=O)[O-])C(=O)[O-])C(=O)[O-] 2004603 169243148 /nfs/dbraw/zinc/24/31/48/169243148.db2.gz UHBYWPGGCSDKFX-VKHMYHEASA-N -2 0 191.139 -1.426 50 0 endogenous,in-man AAAARL [NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-] 3869280 169245362 /nfs/dbraw/zinc/24/53/62/169245362.db2.gz BZQFBWGGLXLEPQ-REOHCLBHSA-N -2 0 185.072 -1.492 50 0 endogenous,world AAAARL [NH3+][C@H](CC(C(=O)[O-])C(=O)[O-])C(=O)[O-] 2004604 169263272 /nfs/dbraw/zinc/26/32/72/169263272.db2.gz UHBYWPGGCSDKFX-GSVOUGTGSA-N -2 0 191.139 -1.426 50 0 endogenous,in-man AAAARL [NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-] 3869281 169267714 /nfs/dbraw/zinc/26/77/14/169267714.db2.gz BZQFBWGGLXLEPQ-UWTATZPHSA-N -2 0 185.072 -1.492 50 0 endogenous,in-man AAAARL Nc1nnc(CCC(=O)[O-])c(=O)[n-]1 5128987 169311288 /nfs/dbraw/zinc/31/12/88/169311288.db2.gz FUPLOPZRMXCXPC-UHFFFAOYSA-N -2 0 184.155 -1.236 50 0 in-vitro AAAARL O=C(CO)COP(=O)([O-])[O-] 24492326 169320951 /nfs/dbraw/zinc/32/09/51/169320951.db2.gz GNGACRATGGDKBX-UHFFFAOYSA-N -2 0 170.057 -1.343 50 0 endogenous,investigational AAAARL O=C([O-])/C=C/C(=O)NCC(=O)[O-] 2252007 169334283 /nfs/dbraw/zinc/33/42/83/169334283.db2.gz JKCBZBFTTXFZGH-OWOJBTEDSA-N -2 0 173.124 -1.172 50 0 AAAARL O=C([O-])C1=NN=C(C(=O)[O-])NN1 2519530 169336995 /nfs/dbraw/zinc/33/69/95/169336995.db2.gz BJEZXJBWVBDMLN-UHFFFAOYSA-N -2 0 172.100 -2.025 50 0 AAAARL O=C([O-])CCn1c(=O)[n-][nH]c1=O 75563178 169340191 /nfs/dbraw/zinc/34/01/91/169340191.db2.gz BMPNXLCYFGOYKG-UHFFFAOYSA-N -2 0 173.128 -1.661 50 0 AAAARL O=C([O-])CN(CC(=O)[O-])CC(=O)[O-] 1849692 169340355 /nfs/dbraw/zinc/34/03/55/169340355.db2.gz MGFYIUFZLHCRTH-UHFFFAOYSA-N -3 0 191.139 -1.458 50 0 in-vivo AAAARL O=C([O-])CNC(=O)C(=O)[O-] 1534133 169340468 /nfs/dbraw/zinc/34/04/68/169340468.db2.gz BIMZLRFONYSTPT-UHFFFAOYSA-N -2 0 147.086 -1.728 50 0 in-vivo AAAARL O=C([O-])CCc1n[nH]c(=O)[n-]c1=O 3901823 169340554 /nfs/dbraw/zinc/34/05/54/169340554.db2.gz FTUSGQKLNKHJQS-UHFFFAOYSA-N -2 0 185.139 -1.525 50 0 in-vitro AAAARL O=C([O-])CNNCC(=O)[O-] 34539949 169340926 /nfs/dbraw/zinc/34/09/26/169340926.db2.gz SXQDJBRDWNMREL-UHFFFAOYSA-N -2 0 148.118 -1.750 50 0 AAAARL O=C([O-])CNC(=O)CC(=O)[O-] 45285524 169341247 /nfs/dbraw/zinc/34/12/47/169341247.db2.gz IRELCDFUNQUKLG-UHFFFAOYSA-N -2 0 161.113 -1.338 50 0 AAAARL O=C([O-])CNC[P@](=O)([O-])O 3872713 169341282 /nfs/dbraw/zinc/34/12/82/169341282.db2.gz XDDAORKBJWWYJS-UHFFFAOYSA-N -2 0 169.073 -1.204 50 0 in-vivo AAAARL O=C([O-])C[C@@H](O)C(=O)[O-] 895264 169341691 /nfs/dbraw/zinc/34/16/91/169341691.db2.gz BJEPYKJPYRNKOW-UWTATZPHSA-N -2 0 134.087 -1.093 50 0 endogenous,investigational AAAARL O=C([O-])C[C@@H](C(=O)[O-])S(=O)(=O)[O-] 1850486 169341996 /nfs/dbraw/zinc/34/19/96/169341996.db2.gz ULUAUXLGCMPNKK-REOHCLBHSA-N -3 0 198.152 -1.198 50 0 endogenous,in-man AAAARL O=C([O-])CONC(=O)C(=O)[O-] 39058365 169342019 /nfs/dbraw/zinc/34/20/19/169342019.db2.gz ULMSKWWJTAFUAU-UHFFFAOYSA-N -2 0 163.085 -1.797 50 0 in-vitro AAAARL O=C([O-])C[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-] 895180 169342103 /nfs/dbraw/zinc/34/21/03/169342103.db2.gz ODBLHEXUDAPZAU-VVJJHMBFSA-N -3 0 192.123 -1.393 50 0 endogenous,in-man AAAARL O=C([O-])C[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-] 895176 169342108 /nfs/dbraw/zinc/34/21/08/169342108.db2.gz ODBLHEXUDAPZAU-FONMRSAGSA-N -3 0 192.123 -1.393 50 0 endogenous,in-man AAAARL O=C([O-])CS(=O)CC(=O)[O-] 2505902 169342207 /nfs/dbraw/zinc/34/22/07/169342207.db2.gz AUKDKWLCVXCCBN-UHFFFAOYSA-N -2 0 166.154 -1.096 50 0 in-vitro AAAARL O=C([O-])CS(=O)(=O)[O-] 4429660 169342290 /nfs/dbraw/zinc/34/22/90/169342290.db2.gz AGGIJOLULBJGTQ-UHFFFAOYSA-N -2 0 140.116 -1.041 50 0 in-vitro AAAARL O=C([O-])CS(=O)(=O)CC(=O)[O-] 1609553 169342395 /nfs/dbraw/zinc/34/23/95/169342395.db2.gz WDYRPTWUNMHTJL-UHFFFAOYSA-N -2 0 182.153 -1.430 50 0 in-vitro AAAARL O=C([O-])C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] 895179 169343174 /nfs/dbraw/zinc/34/31/74/169343174.db2.gz ODBLHEXUDAPZAU-ZAFYKAAXSA-N -3 0 192.123 -1.393 50 0 endogenous,in-man AAAARL O=C([O-])C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-] 895175 169343176 /nfs/dbraw/zinc/34/31/76/169343176.db2.gz ODBLHEXUDAPZAU-OKKQSCSOSA-N -3 0 192.123 -1.393 50 0 endogenous,in-man AAAARL O=C([O-])C[C@H](C(=O)[O-])S(=O)(=O)[O-] 1850487 169343257 /nfs/dbraw/zinc/34/32/57/169343257.db2.gz ULUAUXLGCMPNKK-UWTATZPHSA-N -3 0 198.152 -1.198 50 0 endogenous,in-man AAAARL O=C([O-])C[C@H](O)C(=O)[O-] 895074 169343403 /nfs/dbraw/zinc/34/34/03/169343403.db2.gz BJEPYKJPYRNKOW-REOHCLBHSA-N -2 0 134.087 -1.093 50 0 endogenous,investigational AAAARL O=C([O-])Cc1n[nH]c(=O)[n-]1 19089113 169344166 /nfs/dbraw/zinc/34/41/66/169344166.db2.gz AWGDAHKJDXJEOJ-UHFFFAOYSA-N -2 0 143.102 -1.275 50 0 in-vitro AAAARL O=C([O-])Cn1nnc(=O)[n-]1 4127029 169344657 /nfs/dbraw/zinc/34/46/57/169344657.db2.gz RRRXKDJSULCXTB-UHFFFAOYSA-N -2 0 144.090 -1.537 50 0 AAAARL O=C([O-])Cn1[n-]c(=O)ccc1=O 1848213 169345077 /nfs/dbraw/zinc/34/50/77/169345077.db2.gz XVSCOGMAPCVMSV-UHFFFAOYSA-N -2 0 170.124 -1.379 50 0 in-vitro AAAARL O=C([O-])Cn1ncc(=O)[n-]c1=O 82720913 169345136 /nfs/dbraw/zinc/34/51/36/169345136.db2.gz XBWHZWHVKVKGDT-UHFFFAOYSA-N -2 0 171.112 -1.984 50 0 AAAARL O=C([O-])[C@@H](CO)OP(=O)([O-])[O-] 3869232 169345250 /nfs/dbraw/zinc/34/52/50/169345250.db2.gz GXIURPTVHJPJLF-UWTATZPHSA-N -3 0 186.056 -1.459 50 0 endogenous,in-man AAAARL O=C([O-])[C@@H](O)S[C@H](O)C(=O)[O-] 31977147 169345551 /nfs/dbraw/zinc/34/55/51/169345551.db2.gz GKKDCVYTLFTCSA-IMJSIDKUSA-N -2 0 182.153 -1.474 50 0 AAAARL O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] 895296 169346083 /nfs/dbraw/zinc/34/60/83/169346083.db2.gz FEWJPZIEWOKRBE-LWMBPPNESA-N -2 0 150.086 -2.123 50 0 endogenous,in-man AAAARL O=C([O-])[C@@H](O)[P@@](=O)([O-])O 31302390 169346221 /nfs/dbraw/zinc/34/62/21/169346221.db2.gz UTCHNZLBVKHYKC-REOHCLBHSA-N -2 0 156.030 -1.433 50 0 in-vitro AAAARL O=C([O-])[C@@H](O)CS(=O)(=O)[O-] 4099158 169346267 /nfs/dbraw/zinc/34/62/67/169346267.db2.gz CQQGIWJSICOUON-REOHCLBHSA-N -2 0 170.142 -1.680 50 0 in-vivo AAAARL O=C([O-])[C@@H]1O[C@H]1C(=O)[O-] 901749 169350440 /nfs/dbraw/zinc/35/04/40/169350440.db2.gz DCEMCPAKSGRHCN-JCYAYHJZSA-N -2 0 132.071 -1.077 50 0 in-vitro AAAARL O=C([O-])[C@H](O)COP(=O)([O-])[O-] 3869934 169350696 /nfs/dbraw/zinc/35/06/96/169350696.db2.gz OSJPPGNTCRNQQC-UWTATZPHSA-N -3 0 186.056 -1.459 50 0 endogenous,in-man AAAARL O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] 895301 169350755 /nfs/dbraw/zinc/35/07/55/169350755.db2.gz FEWJPZIEWOKRBE-JCYAYHJZSA-N -2 0 150.086 -2.123 50 0 endogenous,in-man AAAARL O=C([O-])[C@H](CO)OP(=O)([O-])[O-] 3869231 169350875 /nfs/dbraw/zinc/35/08/75/169350875.db2.gz GXIURPTVHJPJLF-REOHCLBHSA-N -3 0 186.056 -1.459 50 0 endogenous,in-man AAAARL O=C([O-])[C@H](O)CS(=O)(=O)[O-] 4099140 169350947 /nfs/dbraw/zinc/35/09/47/169350947.db2.gz CQQGIWJSICOUON-UWTATZPHSA-N -2 0 170.142 -1.680 50 0 in-man AAAARL O=C([O-])[C@H](O)[P@@](=O)([O-])O 5783646 169351138 /nfs/dbraw/zinc/35/11/38/169351138.db2.gz UTCHNZLBVKHYKC-UWTATZPHSA-N -2 0 156.030 -1.433 50 0 in-vitro AAAARL O=C([O-])[C@H]1O[C@H]1C(=O)[O-] 1675960 169355087 /nfs/dbraw/zinc/35/50/87/169355087.db2.gz DCEMCPAKSGRHCN-XIXRPRMCSA-N -2 0 132.071 -1.077 50 0 in-vitro AAAARL O=C([O-])[C@H]1O[C@@H]1C(=O)[O-] 1675961 169355128 /nfs/dbraw/zinc/35/51/28/169355128.db2.gz DCEMCPAKSGRHCN-LWMBPPNESA-N -2 0 132.071 -1.077 50 0 in-vitro AAAARL O=C([O-])c1n[nH]c(=O)[n-]c1=O 3131419 169361211 /nfs/dbraw/zinc/36/12/11/169361211.db2.gz PLKNGGRZZIWWLD-UHFFFAOYSA-N -2 0 157.085 -1.844 50 0 AAAARL O=C1C[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O1 15115257 169382035 /nfs/dbraw/zinc/38/20/35/169382035.db2.gz PFHZIWAVXDSFTB-CVYQJGLWSA-N -2 0 190.107 -1.798 50 0 AAAARL O=S(=O)([O-])CS(=O)(=O)[O-] 45329225 169411908 /nfs/dbraw/zinc/41/19/08/169411908.db2.gz OPUAWDUYWRUIIL-UHFFFAOYSA-N -2 0 176.171 -1.281 50 0 in-vitro AAAARL O=S(=O)([O-])OS(=O)(=O)[O-] 242688075 169411964 /nfs/dbraw/zinc/41/19/64/169411964.db2.gz VFNGKCDDZUSWLR-UHFFFAOYSA-N -2 0 178.143 -1.391 50 0 in-vitro AAAARL O=C([O-])Cc1cc(=O)[nH][n-]c1=O 1719011 171002417 /nfs/dbraw/zinc/00/24/17/171002417.db2.gz MIXPCRZDRIRXJD-UHFFFAOYSA-N -2 0 170.124 -1.310 50 0 in-vitro AAAARL O=C([O-])C(O)(O)C(=O)[O-] 1764577 171002991 /nfs/dbraw/zinc/00/29/91/171002991.db2.gz VUCKYGJSXHHQOJ-UHFFFAOYSA-N -2 0 136.059 -2.164 50 0 endogenous AAAARL O=C([O-])C(=O)COP(=O)([O-])[O-] 3869279 171010416 /nfs/dbraw/zinc/01/04/16/171010416.db2.gz LFLUCDOSQPJJBE-UHFFFAOYSA-N -3 0 184.040 -1.251 50 0 endogenous,in-man AAAARL O=C([O-])C(=O)CS(=O)(=O)[O-] 4096823 171010864 /nfs/dbraw/zinc/01/08/64/171010864.db2.gz BUTHMSUEBYPMKJ-UHFFFAOYSA-N -2 0 168.126 -1.472 50 0 endogenous,in-man AAAARL O=C([O-])C[C@@]1(C(=O)[O-])O[C@@H]1C(=O)[O-] 4028703 171010995 /nfs/dbraw/zinc/01/09/95/171010995.db2.gz NEDLLNIZNWRDMG-AWFVSMACSA-N -3 0 190.107 -1.232 50 0 biogenic AAAARL O=C([O-])CNc1n[nH]c(=O)[n-]c1=O 3901843 171011047 /nfs/dbraw/zinc/01/10/47/171011047.db2.gz AKDVOVAHVTYWMQ-UHFFFAOYSA-N -2 0 186.127 -2.045 50 0 biogenic AAAARL O=C([O-])C[C@@]1(C(=O)[O-])O[C@H]1C(=O)[O-] 4028701 171011209 /nfs/dbraw/zinc/01/12/09/171011209.db2.gz NEDLLNIZNWRDMG-BBIVZNJYSA-N -3 0 190.107 -1.232 50 0 biogenic AAAARL O=C([O-])C[C@]1(C(=O)[O-])O[C@H]1C(=O)[O-] 4028702 171011298 /nfs/dbraw/zinc/01/12/98/171011298.db2.gz NEDLLNIZNWRDMG-DZSWIPIPSA-N -3 0 190.107 -1.232 50 0 biogenic AAAARL O=C([O-])C[C@]1(C(=O)[O-])O[C@@H]1C(=O)[O-] 4028704 171011396 /nfs/dbraw/zinc/01/13/96/171011396.db2.gz NEDLLNIZNWRDMG-CVYQJGLWSA-N -3 0 190.107 -1.232 50 0 biogenic AAAARL CC(=O)NC1C([O-])=NC(=O)N=C1[O-] 4825636 171015138 /nfs/dbraw/zinc/01/51/38/171015138.db2.gz LEQAPQOADPEHKU-UHFFFAOYSA-N -2 0 185.139 -1.273 50 0 AAAARL O=c1[n-]c(=O)c(S(=O)(=O)[O-])n[nH]1 5318614 171016480 /nfs/dbraw/zinc/01/64/80/171016480.db2.gz WZSVUDYFXHOUPK-UHFFFAOYSA-N -2 0 193.140 -2.295 50 0 AAAARL O=c1nc2nc[nH]c2c([O-])[n-]1 13517187 171027489 /nfs/dbraw/zinc/02/74/89/171027489.db2.gz LRFVTYWOQMYALW-UHFFFAOYSA-N -2 0 152.113 -1.061 50 0 endogenous,world AAAARL O=C([O-])c1nc(=O)[n-]c(=O)[nH]1 13514753 171027637 /nfs/dbraw/zinc/02/76/37/171027637.db2.gz RYYCJUAHISIHTL-UHFFFAOYSA-N -2 0 157.085 -1.844 50 0 world AAAARL O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] 895081 342941544 /nfs/dbraw/zinc/94/15/44/342941544.db2.gz KRKNYBCHXYNGOX-UHFFFAOYSA-N -3 0 192.123 -1.249 50 0 endogenous,fda AAAARL O=C([O-])C(O)C(=O)[O-] 901335 342942117 /nfs/dbraw/zinc/94/21/17/342942117.db2.gz ROBFUDYVXSDBQM-UHFFFAOYSA-N -2 0 120.060 -1.484 50 0 endogenous,world AAAARL O=C([O-])C(=O)C[C@H](O)C(=O)[O-] 1532864 342946548 /nfs/dbraw/zinc/94/65/48/342946548.db2.gz WXSKVKPSMAHCSG-REOHCLBHSA-N -2 0 162.097 -1.524 50 0 endogenous,in-man AAAARL C[C@H](OP(=O)([O-])[O-])[C@@H]([NH3+])C(=O)[O-] 1574932 342948430 /nfs/dbraw/zinc/94/84/30/342948430.db2.gz USRGIUJOYOXOQJ-STHAYSLISA-N -2 0 199.099 -1.104 50 0 in-vivo AAAARL C[C@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-] 1574931 342948489 /nfs/dbraw/zinc/94/84/89/342948489.db2.gz USRGIUJOYOXOQJ-HRFVKAFMSA-N -2 0 199.099 -1.104 50 0 in-vitro AAAARL C[C@]([NH3+])(COP(=O)([O-])[O-])C(=O)[O-] 2568199 342977764 /nfs/dbraw/zinc/97/77/64/342977764.db2.gz GSFCOAGADOGIGE-BYPYZUCNSA-N -2 0 199.099 -1.102 50 0 in-vitro AAAARL O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] 101604212 343723965 /nfs/dbraw/zinc/72/39/65/343723965.db2.gz NPTTZSYLTYJCPR-FFEAPLRNSA-N -2 0 180.112 -2.762 50 0 endogenous,in-vitro AAAARL O=C([O-])Cn1c(=O)[n-][nH]c1=O 165064861 344257430 /nfs/dbraw/zinc/25/74/30/344257430.db2.gz GPCMEVQQMDUXOZ-UHFFFAOYSA-N -2 0 159.101 -2.051 50 0 AAAARL O=C([O-])CCCn1c(=O)[n-][nH]c1=O 167998035 344318702 /nfs/dbraw/zinc/31/87/02/344318702.db2.gz AQURIHZWVLCBGN-UHFFFAOYSA-N -2 0 187.155 -1.271 50 0 AAAARL C[C@@H](OP(=O)([O-])[O-])[C@@H]([NH3+])C(=O)[O-] 1574933 351288561 /nfs/dbraw/zinc/28/85/61/351288561.db2.gz USRGIUJOYOXOQJ-PWNYCUMCSA-N -2 0 199.099 -1.104 50 0 in-vitro AAAARL O=P([O-])([O-])OC(CO)CO 3830897 351320952 /nfs/dbraw/zinc/32/09/52/351320952.db2.gz DHCLVCXQIBBOPH-UHFFFAOYSA-N -2 0 172.073 -1.551 50 0 endogenous,world AAAARL O=S(=O)([O-])CCS(=O)(=O)[O-] 3812991 351321165 /nfs/dbraw/zinc/32/11/65/351321165.db2.gz AFAXGSQYZLGZPG-UHFFFAOYSA-N -2 0 190.198 -1.238 50 0 in-man AAAARL C[C@@]([NH3+])(COP(=O)([O-])[O-])C(=O)[O-] 3995718 351324204 /nfs/dbraw/zinc/32/42/04/351324204.db2.gz GSFCOAGADOGIGE-SCSAIBSYSA-N -2 0 199.099 -1.102 50 0 in-vitro AAAARL O=c1[n-]c(=O)c(F)c([O-])[nH]1 39053781 351486096 /nfs/dbraw/zinc/48/60/96/351486096.db2.gz RJCPGIDCCOBOPD-UHFFFAOYSA-N -2 0 146.077 -1.092 50 0 AAAARL O=S(=O)([O-])N(O)S(=O)(=O)[O-] 256090787 371739249 /nfs/dbraw/zinc/73/92/49/371739249.db2.gz RUCARZHINMHUDD-UHFFFAOYSA-N -2 0 192.150 -1.761 50 0 AAAARL O=P([O-])([O-])[NH+]=P([O-])([O-])[O-] 263621374 371742106 /nfs/dbraw/zinc/74/21/06/371742106.db2.gz GNGSOPFGGKKDQP-UHFFFAOYSA-N -4 0 176.989 -1.239 50 0 in-vitro AAAARL Nc1nc(C(=O)[O-])n(CC(=O)[O-])n1 503600483 410047192 /nfs/dbraw/zinc/04/71/92/410047192.db2.gz WYBOHUNFAAMEAY-UHFFFAOYSA-N -2 0 186.127 -1.357 50 0 AAAARL O=C([O-])c1cn([O-])c(=O)[nH]c1=O 238688139 526402549 /nfs/dbraw/zinc/40/25/49/526402549.db2.gz IMIYZZJJQRVOFA-UHFFFAOYSA-N -2 0 172.096 -1.116 50 0 AAAARL O=C([O-])COc1nc(=O)[n-]c(=O)[nH]1 147227344 538003104 /nfs/dbraw/zinc/00/31/04/538003104.db2.gz UMNCDHMPZYSSGV-UHFFFAOYSA-N -3 0 187.111 -2.078 50 0 AAAARL O=c1ccc(=O)n(-c2nn[n-]n2)[n-]1 6622460 1423367576 /nfs/dbraw/zinc/36/75/76/1423367576.db2.gz UGLVEZXOKSKROV-UHFFFAOYSA-N -2 0 180.127 -1.549 50 0 AAAARL O=C([O-])C=CC(=O)Nc1nn[n-]n1 6191571 1424065961 /nfs/dbraw/zinc/06/59/61/1424065961.db2.gz IHPLRRVCRLLMKI-UPHRSURJSA-N -2 0 183.127 -1.221 50 0 AAAARL O=C([O-])Cc1nn[n-]n1 5178980 1424628200 /nfs/dbraw/zinc/62/82/00/1424628200.db2.gz JUNAPQMUUHSYOV-UHFFFAOYSA-N -2 0 128.091 -1.173 50 0 in-vitro AAAARL