smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=Cc1c([O-])ccc(F)c1C(=O)[O-] 685945528 537812876 /nfs/dbraw/zinc/81/28/76/537812876.db2.gz FLOZRVYJZHJLBZ-UHFFFAOYSA-N -2 3 184.122 1.042 50 0 ADAAHL O=C([O-])c1cc2c([O-])cc(O)cc2[nH]1 104678059 573170891 /nfs/dbraw/zinc/17/08/91/573170891.db2.gz XTHOCVWYJAIEND-UHFFFAOYSA-N -2 3 193.158 1.277 50 0 ADAAHL O=Cc1cc(CCC(=O)[O-])ccc1[O-] 12472341 571741288 /nfs/dbraw/zinc/74/12/88/571741288.db2.gz YMGULNJHSFAVDD-UHFFFAOYSA-N -2 3 194.186 1.222 50 0 ADAAHL O=C([O-])c1ccc(-c2c[n-]nn2)cc1 107133769 572831640 /nfs/dbraw/zinc/83/16/40/572831640.db2.gz QMHVMBUQARDKEU-UHFFFAOYSA-N -2 3 189.174 1.170 50 0 ADAAHL O=C([O-])c1cc([O-])c2c(c1)CCC2=O 104683203 573184804 /nfs/dbraw/zinc/18/48/04/573184804.db2.gz BDKIYOUECWAUBW-UHFFFAOYSA-N -2 3 192.170 1.219 50 0 ADAAHL Cc1cc(=O)oc2cc([O-])cc([O-])c12 58126 342925300 /nfs/dbraw/zinc/92/53/00/342925300.db2.gz QNVWGEJMXOQQPM-UHFFFAOYSA-N -2 3 192.170 1.513 50 0 biogenic,in-vitro ADAAHL CCCCCCP(=O)([O-])[O-] 1756478 342963856 /nfs/dbraw/zinc/96/38/56/342963856.db2.gz GJWAEWLHSDGBGG-UHFFFAOYSA-N -2 3 166.157 1.744 50 0 in-vitro ADAAHL C=C(c1ccccc1)P(=O)([O-])[O-] 2146586 166138928 /nfs/dbraw/zinc/13/89/28/166138928.db2.gz GSSDUXHQPXODCN-UHFFFAOYSA-N -2 3 184.131 1.835 50 0 ADAAHL CC(=O)c1cc(C(C)=O)c([O-])cc1[O-] 157769 166317385 /nfs/dbraw/zinc/31/73/85/166317385.db2.gz GEYCQLIOGQPPFM-UHFFFAOYSA-N -2 3 194.186 1.503 50 0 in-vitro ADAAHL Nc1cc([S-])c(N)cc1[S-] 59367626 169287331 /nfs/dbraw/zinc/28/73/31/169287331.db2.gz AHUNLCWALDZRQE-UHFFFAOYSA-N -2 3 172.278 1.428 50 0 in-vitro ADAAHL O=C([O-])/C=C/c1ccc([O-])c(F)c1 2504950 169334588 /nfs/dbraw/zinc/33/45/88/169334588.db2.gz YDXYYLWKWACCMX-DUXPYHPUSA-N -2 3 182.150 1.629 50 0 in-vitro ADAAHL O=C([O-])/C=C/c1ccc([O-])cc1F 27633025 169334837 /nfs/dbraw/zinc/33/48/37/169334837.db2.gz FYJKSAQOWJFNMW-DUXPYHPUSA-N -2 3 182.150 1.629 50 0 ADAAHL O=C([O-])CCCc1ccc([O-])c(F)c1 1846491 169337106 /nfs/dbraw/zinc/33/71/06/169337106.db2.gz UKBRLKIGCWRGBH-UHFFFAOYSA-N -2 3 198.193 1.939 50 0 in-vitro ADAAHL O=C([O-])CCc1ccc([O-])cc1F 82876748 169339281 /nfs/dbraw/zinc/33/92/81/169339281.db2.gz ZRWBWJCAGKHIDW-UHFFFAOYSA-N -2 3 184.166 1.549 50 0 in-vitro ADAAHL O=C([O-])Cc1cccc([O-])c1F 82854815 169344215 /nfs/dbraw/zinc/34/42/15/169344215.db2.gz PLTNQWSUMWOLKL-UHFFFAOYSA-N -2 3 170.139 1.158 50 0 in-vitro ADAAHL O=C([O-])Cc1cccc(F)c1[O-] 98103251 169344312 /nfs/dbraw/zinc/34/43/12/169344312.db2.gz BATABRGHXNTETG-UHFFFAOYSA-N -2 3 170.139 1.158 50 0 ADAAHL O=C([O-])c1cnc2c(Cl)[n-]cnc1-2 35269949 169355281 /nfs/dbraw/zinc/35/52/81/169355281.db2.gz SYUREEKHRDWOJX-UHFFFAOYSA-N -2 3 197.581 1.310 50 0 in-vitro ADAAHL O=C([O-])c1cnc2c(Cl)nc[n-]c1-2 35269949 169355283 /nfs/dbraw/zinc/35/52/83/169355283.db2.gz SYUREEKHRDWOJX-UHFFFAOYSA-N -2 3 197.581 1.310 50 0 in-vitro ADAAHL O=C([O-])c1c(F)cc([O-])cc1F 2243359 169355635 /nfs/dbraw/zinc/35/56/35/169355635.db2.gz NFIQGYBXSJQLSR-UHFFFAOYSA-N -2 3 174.102 1.369 50 0 ADAAHL O=C([O-])c1c(F)ccc([O-])c1F 16158093 169355721 /nfs/dbraw/zinc/35/57/21/169355721.db2.gz VWIWRPLTBLVKBV-UHFFFAOYSA-N -2 3 174.102 1.369 50 0 in-vitro ADAAHL O=C([O-])c1cc([O-])cc(Cl)c1 2599133 169356333 /nfs/dbraw/zinc/35/63/33/169356333.db2.gz RJOLIYHZZKAIET-UHFFFAOYSA-N -2 3 172.567 1.744 50 0 in-vitro ADAAHL O=C([O-])c1cc(Cl)c([O-])cc1O 6091081 169356367 /nfs/dbraw/zinc/35/63/67/169356367.db2.gz SAZOOWOGQNYJLS-UHFFFAOYSA-N -2 3 188.566 1.449 50 0 ADAAHL O=C([O-])c1cc([O-])cc(F)c1 36533778 169356382 /nfs/dbraw/zinc/35/63/82/169356382.db2.gz PYZWGHVZOQTMCW-UHFFFAOYSA-N -2 3 156.112 1.230 50 0 in-vitro ADAAHL O=C([O-])c1cc([O-])c2ccoc2c1 1600316 169356431 /nfs/dbraw/zinc/35/64/31/169356431.db2.gz AYXIMXFVNFTMKO-UHFFFAOYSA-N -2 3 178.143 1.837 50 0 in-vitro ADAAHL O=C([O-])c1cc([O-])cc(F)c1F 15442479 169356437 /nfs/dbraw/zinc/35/64/37/169356437.db2.gz UHGVHUUHCKECKJ-UHFFFAOYSA-N -2 3 174.102 1.369 50 0 ADAAHL O=C([O-])c1cc([O-])c2ncccc2c1 34084699 169356501 /nfs/dbraw/zinc/35/65/01/169356501.db2.gz ZGLIIKDKLCETFI-UHFFFAOYSA-N -2 3 189.170 1.639 50 0 ADAAHL O=C([O-])c1cc([O-])c2cc[nH]c2c1 2541464 169356511 /nfs/dbraw/zinc/35/65/11/169356511.db2.gz TXZOAKBAZXCPGT-UHFFFAOYSA-N -2 3 177.159 1.572 50 0 in-vitro ADAAHL O=C([O-])c1cc([O-])c(Cl)c(O)c1 2545419 169357022 /nfs/dbraw/zinc/35/70/22/169357022.db2.gz SQVGSLMYJNTJQV-UHFFFAOYSA-N -2 3 188.566 1.449 50 0 ADAAHL O=C([O-])c1cc([O-])cnc1Cl 38531938 169357050 /nfs/dbraw/zinc/35/70/50/169357050.db2.gz OKIASDFNVMJNDT-UHFFFAOYSA-N -2 3 173.555 1.139 50 0 ADAAHL O=C([O-])c1ccc(F)c([O-])c1 2562255 169357306 /nfs/dbraw/zinc/35/73/06/169357306.db2.gz QATKOZUHTGAWMG-UHFFFAOYSA-N -2 3 156.112 1.230 50 0 in-vitro ADAAHL O=C([O-])c1cc2[n-]c(Cl)ccc-2n1 38212724 169357559 /nfs/dbraw/zinc/35/75/59/169357559.db2.gz LTAXMSVURJPVQV-UHFFFAOYSA-N -2 3 196.593 1.915 50 0 in-vitro ADAAHL O=C([O-])c1ccc(F)c(F)c1[O-] 2586021 169357646 /nfs/dbraw/zinc/35/76/46/169357646.db2.gz GWOOBUWKTOCYKY-UHFFFAOYSA-N -2 3 174.102 1.369 50 0 in-vitro ADAAHL O=C([O-])c1ccc([O-])c(F)c1 404062 169358145 /nfs/dbraw/zinc/35/81/45/169358145.db2.gz IUSDEKNMCOUBEE-UHFFFAOYSA-N -2 3 156.112 1.230 50 0 in-vitro ADAAHL O=C([O-])c1ccc([O-])c2ncccc12 5933707 169358369 /nfs/dbraw/zinc/35/83/69/169358369.db2.gz JGRPKOGHYBAVMW-UHFFFAOYSA-N -2 3 189.170 1.639 50 0 in-vitro ADAAHL O=C([O-])c1ccc([O-])cc1F 2574364 169358456 /nfs/dbraw/zinc/35/84/56/169358456.db2.gz NXWTWYULZRDBSA-UHFFFAOYSA-N -2 3 156.112 1.230 50 0 ADAAHL O=C([O-])c1ccc([O-])c(Cl)c1 404324 169358513 /nfs/dbraw/zinc/35/85/13/169358513.db2.gz QGNLHMKIGMZKJX-UHFFFAOYSA-N -2 3 172.567 1.744 50 0 in-vitro ADAAHL O=C([O-])c1cccc([O-])c1Cl 34615113 169358709 /nfs/dbraw/zinc/35/87/09/169358709.db2.gz HMEJVKGZESKXFC-UHFFFAOYSA-N -2 3 172.567 1.744 50 0 in-vitro ADAAHL O=C([O-])c1cccc([O-])c1F 2386486 169358790 /nfs/dbraw/zinc/35/87/90/169358790.db2.gz VKSRITXZTWTEEW-UHFFFAOYSA-N -2 3 156.112 1.230 50 0 in-vitro ADAAHL O=C([O-])c1cnc2cccc([O-])c2c1 91692874 169359894 /nfs/dbraw/zinc/35/98/94/169359894.db2.gz LJZUCCGYBXJMDF-UHFFFAOYSA-N -2 3 189.170 1.639 50 0 in-vitro ADAAHL O=C([O-])c1coc2cccc([O-])c12 11804035 169360782 /nfs/dbraw/zinc/36/07/82/169360782.db2.gz NSGVRMQSCRVAOQ-UHFFFAOYSA-N -2 3 178.143 1.837 50 0 in-vitro ADAAHL [O-]c1csc([N-]c2nccs2)n1 5778643 169379934 /nfs/dbraw/zinc/37/99/34/169379934.db2.gz PAMTUKFXWYOBQE-UHFFFAOYSA-N -2 3 199.260 1.184 50 0 ADAAHL O=C([O-])CCC(=O)c1cccc([O-])c1 1703852 171001656 /nfs/dbraw/zinc/00/16/56/171001656.db2.gz RBRZHQLWTDIFSE-UHFFFAOYSA-N -2 3 194.186 1.440 50 0 ADAAHL Cc1ccccc1CP(=O)([O-])[O-] 4268695 171012446 /nfs/dbraw/zinc/01/24/46/171012446.db2.gz LGLVXZBJGHANDM-UHFFFAOYSA-N -2 3 186.147 1.673 50 0 ADAAHL Nc1c(C(=O)[O-])ccc(Cl)c1[O-] 6091734 171019514 /nfs/dbraw/zinc/01/95/14/171019514.db2.gz VWEPFJPQZFIOAU-UHFFFAOYSA-N -2 3 187.582 1.326 50 0 in-vivo ADAAHL O=C([O-])c1[n-]c(=O)nc2ccccc12 9777164 171022862 /nfs/dbraw/zinc/02/28/62/171022862.db2.gz JMRRYHBZGAQICA-UHFFFAOYSA-N -2 3 190.158 1.034 50 0 ADAAHL CCCCc1c([O-])nc(C)[n-]c1=O 12652968 171026301 /nfs/dbraw/zinc/02/63/01/171026301.db2.gz XXRJTAFWNLQUCI-UHFFFAOYSA-N -2 3 182.223 1.539 50 0 ADAAHL O=C([O-])Cc1ccc([O-])cc1F 14989428 171029204 /nfs/dbraw/zinc/02/92/04/171029204.db2.gz YBHJEGWOCHZSGY-UHFFFAOYSA-N -2 3 170.139 1.158 50 0 in-vitro ADAAHL COc1ccc2nc(C(=O)[O-])cc-2[n-]1 30678222 171048517 /nfs/dbraw/zinc/04/85/17/171048517.db2.gz BGRTVRRVFGHABF-UHFFFAOYSA-N -2 3 192.174 1.270 50 0 in-vitro ADAAHL O=C([O-])Cc1ccc([O-])cc1Cl 71463922 171107114 /nfs/dbraw/zinc/10/71/14/171107114.db2.gz MDTAULLCKGQYMK-UHFFFAOYSA-N -2 3 186.594 1.673 50 0 in-vitro ADAAHL O=C([O-])c1nc2c([O-])cccc2s1 75852074 171115138 /nfs/dbraw/zinc/11/51/38/171115138.db2.gz GZOCLTNXCHWKNY-UHFFFAOYSA-N -2 3 195.199 1.700 50 0 ADAAHL [O-]c1ccc(Cl)c([O-])c1F 90411222 171133824 /nfs/dbraw/zinc/13/38/24/171133824.db2.gz MJFCQXFVQKSWHY-UHFFFAOYSA-N -2 3 162.547 1.890 50 0 ADAAHL O=C([O-])c1nnc2c[n-]c(Cl)cc1-2 95642686 171136812 /nfs/dbraw/zinc/13/68/12/171136812.db2.gz NDKDFVSFMVATOK-UHFFFAOYSA-N -2 3 197.581 1.310 50 0 ADAAHL O=C([O-])Cc1cc(Cl)ccc1[O-] 1685368 171173321 /nfs/dbraw/zinc/17/33/21/171173321.db2.gz MXOUPSVVAIWFKQ-UHFFFAOYSA-N -2 3 186.594 1.673 50 0 in-vitro ADAAHL O=C([O-])Cc1ccc(F)cc1[O-] 13511375 171186150 /nfs/dbraw/zinc/18/61/50/171186150.db2.gz ONYLRXYSJAYKAP-UHFFFAOYSA-N -2 3 170.139 1.158 50 0 ADAAHL CC(=O)Nc1cc(C(=O)[O-])ccc1[O-] 42784446 171189679 /nfs/dbraw/zinc/18/96/79/171189679.db2.gz BXBFVCYLJXGOGI-UHFFFAOYSA-N -2 3 195.174 1.049 50 0 in-vitro ADAAHL CC(=O)Nc1ccc(C(=O)[O-])cc1[O-] 1726450 171207943 /nfs/dbraw/zinc/20/79/43/171207943.db2.gz WEMQDIKMQHBQIC-UHFFFAOYSA-N -2 3 195.174 1.049 50 0 in-vitro ADAAHL O=C([O-])Cc1noc2cc([O-])ccc12 238620560 325632927 /nfs/dbraw/zinc/63/29/27/325632927.db2.gz HTSUQRPUOQFRMZ-UHFFFAOYSA-N -2 3 193.158 1.161 50 0 ADAAHL O=C1[N-]c2cc([O-])c(Cl)cc2C1=O 238723932 325633280 /nfs/dbraw/zinc/63/32/80/325633280.db2.gz WUBUDHMLLNMEJS-UHFFFAOYSA-N -2 3 197.577 1.180 50 0 ADAAHL O=C([O-])Cc1ccc([O-])c(F)c1 156097 342929003 /nfs/dbraw/zinc/92/90/03/342929003.db2.gz YRFBZAHYMOSSGX-UHFFFAOYSA-N -2 3 170.139 1.158 50 0 in-vitro ADAAHL Cc1cccc(CP(=O)([O-])[O-])c1 2524675 342974059 /nfs/dbraw/zinc/97/40/59/342974059.db2.gz YSZXYVIDVAUMLH-UHFFFAOYSA-N -2 3 186.147 1.673 50 0 in-vitro ADAAHL O=C([O-])c1ccnc(Cl)c1[O-] 2525008 342974125 /nfs/dbraw/zinc/97/41/25/342974125.db2.gz OCZTVFQQUDHTGW-UHFFFAOYSA-N -2 3 173.555 1.139 50 0 in-vitro ADAAHL Cc1cc(=O)c2c([O-])cc([O-])cc2o1 5765136 343008027 /nfs/dbraw/zinc/00/80/27/343008027.db2.gz NCUJRUDLFCGVOE-UHFFFAOYSA-N -2 3 192.170 1.513 50 0 endogenous,in-vitro ADAAHL Cc1cc([O-])c2c([O-])coc2c1 11764641 343024638 /nfs/dbraw/zinc/02/46/38/343024638.db2.gz SKTYUPHFRCASKQ-UHFFFAOYSA-N -2 3 164.160 1.276 50 0 ADAAHL Cc1cc([O-])c(C=O)c([O-])c1Cl 13385917 343034633 /nfs/dbraw/zinc/03/46/33/343034633.db2.gz IOTAGSGSURFFDS-UHFFFAOYSA-N -2 3 186.594 1.872 50 0 in-vitro ADAAHL COc1ccc2cc(=O)[n-]c([O-])c2c1 38959894 343192609 /nfs/dbraw/zinc/19/26/09/343192609.db2.gz SQYFLUNVORIAHS-UHFFFAOYSA-N -2 3 191.186 1.242 50 0 ADAAHL CC/C=C(\CC)P(=O)([O-])[O-] 98074328 343704750 /nfs/dbraw/zinc/70/47/50/343704750.db2.gz JSBJJJZRGVBXTJ-AATRIKPKSA-N -2 3 164.141 1.868 50 0 ADAAHL O=C([O-])c1cccc(=S)n1[O-] 145002146 344030626 /nfs/dbraw/zinc/03/06/26/344030626.db2.gz BNYCWOPXGQKREA-UHFFFAOYSA-N -2 3 171.177 1.153 50 0 in-vitro ADAAHL Cc1cc(C(=O)[O-])cc(C=O)c1[O-] 148124314 344048911 /nfs/dbraw/zinc/04/89/11/344048911.db2.gz ZCLRACWELYCDDI-UHFFFAOYSA-N -2 3 180.159 1.211 50 0 ADAAHL Nc1cc(C(=O)[O-])cc([O-])c1Cl 223156318 344457223 /nfs/dbraw/zinc/45/72/23/344457223.db2.gz ACTUKDWAVAPWJI-UHFFFAOYSA-N -2 3 187.582 1.326 50 0 ADAAHL O=C([O-])c1nc2cccc([O-])c2s1 238680915 344818676 /nfs/dbraw/zinc/81/86/76/344818676.db2.gz DNMSNSJIKUFAHB-UHFFFAOYSA-N -2 3 195.199 1.700 50 0 ADAAHL O=C([O-])c1ccc(C=N[O-])cc1 254486347 344936058 /nfs/dbraw/zinc/93/60/58/344936058.db2.gz UYCPLAQBBAOCGQ-UHFFFAOYSA-N -2 3 165.148 1.193 50 0 ADAAHL [O-]c1cccnc1-c1ncccc1[O-] 39995 351267967 /nfs/dbraw/zinc/26/79/67/351267967.db2.gz RJNRKZBHLCOHNM-UHFFFAOYSA-N -2 3 188.186 1.555 50 0 in-vitro ADAAHL O=P([O-])([O-])CCc1ccccc1 1725600 351297640 /nfs/dbraw/zinc/29/76/40/351297640.db2.gz BFDYSJCMAFSRDH-UHFFFAOYSA-N -2 3 186.147 1.407 50 0 ADAAHL O=P([O-])([O-])Cc1ccccc1 2168364 351304249 /nfs/dbraw/zinc/30/42/49/351304249.db2.gz OGBVRMYSNSKIEF-UHFFFAOYSA-N -2 3 172.120 1.364 50 0 in-vitro ADAAHL O=P([O-])([O-])[C@H]1C=Cc2ccccc21 2573720 351313520 /nfs/dbraw/zinc/31/35/20/351313520.db2.gz OFFLJKPNVQXOFL-VIFPVBQESA-N -2 3 196.142 1.932 50 0 ADAAHL O=c1ccoc2cc([O-])cc([O-])c12 6119185 351350149 /nfs/dbraw/zinc/35/01/49/351350149.db2.gz NYCXYKOXLNBYID-UHFFFAOYSA-N -2 3 178.143 1.204 50 0 endogenous,in-man ADAAHL O=c1ccc2c([O-])cc([O-])cc2o1 6093474 351350336 /nfs/dbraw/zinc/35/03/36/351350336.db2.gz KIQQFVJHWNCGAU-UHFFFAOYSA-N -2 3 178.143 1.204 50 0 biogenic,in-vitro ADAAHL O=c1cc([O-])c2ccc([O-])cc2o1 13130109 351367868 /nfs/dbraw/zinc/36/78/68/351367868.db2.gz CYSRKZFPSNZSCS-UHFFFAOYSA-N -2 3 178.143 1.204 50 0 endogenous,in-man ADAAHL O=P([O-])([O-])Cc1cccc(F)c1 13542365 351370060 /nfs/dbraw/zinc/37/00/60/351370060.db2.gz FEASAQQGBIZVJR-UHFFFAOYSA-N -2 3 190.110 1.503 50 0 ADAAHL O=Cc1cc(/C=C/C(=O)[O-])ccc1[O-] 15217489 351378180 /nfs/dbraw/zinc/37/81/80/351378180.db2.gz OIRQJQBTHILALM-DUXPYHPUSA-N -2 3 192.170 1.303 50 0 biogenic ADAAHL O=c1cc([O-])nc(-c2ccccc2)[n-]1 18189914 351385060 /nfs/dbraw/zinc/38/50/60/351385060.db2.gz WTDXDRUHQKVYKO-UHFFFAOYSA-N -2 3 188.186 1.143 50 0 in-vitro ADAAHL O=P([O-])([O-])[C@@H]1C=Cc2ccccc21 19418332 351389519 /nfs/dbraw/zinc/38/95/19/351389519.db2.gz OFFLJKPNVQXOFL-SECBINFHSA-N -2 3 196.142 1.932 50 0 ADAAHL O=P([O-])([O-])/C=C/c1ccccc1 20057751 351399973 /nfs/dbraw/zinc/39/99/73/351399973.db2.gz PGKQTZHDCHKDQK-VOTSOKGWSA-N -2 3 184.131 1.835 50 0 ADAAHL O=Cc1cc(Cl)c([O-])cc1[O-] 22129866 351412315 /nfs/dbraw/zinc/41/23/15/351412315.db2.gz IPOSHVWRFQTHGK-UHFFFAOYSA-N -2 3 172.567 1.564 50 0 ADAAHL O=P([O-])([O-])Cc1ccc(F)cc1 34410480 351439936 /nfs/dbraw/zinc/43/99/36/351439936.db2.gz RHUKKXTWNWQHJT-UHFFFAOYSA-N -2 3 190.110 1.503 50 0 ADAAHL O=c1cc([O-])nc(-c2ccoc2)[n-]1 69625271 351597107 /nfs/dbraw/zinc/59/71/07/351597107.db2.gz VLEYSDGQKNPIED-UHFFFAOYSA-N -2 3 178.147 1.148 50 0 ADAAHL O=P([O-])([O-])Cc1ccc(O)cc1 71773906 351612792 /nfs/dbraw/zinc/61/27/92/351612792.db2.gz ZHBRSHSRMYZHLS-UHFFFAOYSA-N -2 3 188.119 1.070 50 0 in-vitro ADAAHL O=c1nc(-c2ccc([O-])cc2)[n-]o1 82563933 351639372 /nfs/dbraw/zinc/63/93/72/351639372.db2.gz KRZHKSQIFXCQNS-UHFFFAOYSA-N -2 3 178.147 1.148 50 0 ADAAHL O=Cc1cc(F)c([O-])cc1[O-] 147164140 527145296 /nfs/dbraw/zinc/14/52/96/527145296.db2.gz YZJUKXLHKFKYPN-UHFFFAOYSA-N -2 3 156.112 1.049 50 0 ADAAHL