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-])c1ccccc1NCCCNc1ccccc1C(=O)[O-] ZINC000019772410 304270605 /nfs/dbraw/zinc/27/06/05/304270605.db2.gz SEUAUIKOJYPMOS-UHFFFAOYSA-N -2 0 314.341 2.997 40 0 DFABRL C[C@]1(C(=O)[O-])CC(C(=O)[O-])=Nn2c3ccccc3c3cccc1c32 ZINC000004972547 425621865 /nfs/dbraw/zinc/62/18/65/425621865.db2.gz WTCCRCKVOWMZQF-SFHVURJKSA-N -2 0 322.320 2.829 40 0 DFABRL Cc1cccc(C)c1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000007230531 425638739 /nfs/dbraw/zinc/63/87/39/425638739.db2.gz VKILQLBSBBFYHY-UHFFFAOYSA-N -2 0 323.345 2.942 40 0 DFABRL CCCCOc1ccc(C(CC(=O)[O-])CC(=O)[O-])cc1OC ZINC000001686407 180887676 /nfs/dbraw/zinc/88/76/76/180887676.db2.gz ILEGYMYRGFSGIX-UHFFFAOYSA-N -2 0 310.346 2.907 40 0 DFABRL COc1cc(C)ccc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000053944082 425888778 /nfs/dbraw/zinc/88/87/78/425888778.db2.gz BEWQWVDJCZQTTG-UHFFFAOYSA-N -2 0 321.354 2.503 40 0 DFABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1C ZINC000007230446 425639402 /nfs/dbraw/zinc/63/94/02/425639402.db2.gz IDJIAVKADWXGAQ-UHFFFAOYSA-N -2 0 323.345 2.942 40 0 DFABRL COc1ccc([C@]2(C(=O)[O-])CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1 ZINC000001728094 295253124 /nfs/dbraw/zinc/25/31/24/295253124.db2.gz PENVFJHOMUNOFK-RHSMWYFYSA-N -2 0 304.342 2.849 40 0 DFABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000007230437 425639613 /nfs/dbraw/zinc/63/96/13/425639613.db2.gz YYWLBTVGFZYIFS-UHFFFAOYSA-N -2 0 309.318 2.633 40 0 DFABRL O=C([O-])CSc1ccc(NCc2ccc(C(=O)[O-])o2)cc1 ZINC000008702255 181574958 /nfs/dbraw/zinc/57/49/58/181574958.db2.gz HWORHIIMWFQDOV-UHFFFAOYSA-N -2 0 307.327 2.767 40 0 DFABRL O=C([O-])CC1(CC(=O)Nc2ccc(C(=O)[O-])cc2)CCCC1 ZINC000016807350 182061373 /nfs/dbraw/zinc/06/13/73/182061373.db2.gz JRWSXBLQUVXWHT-UHFFFAOYSA-N -2 0 305.330 2.749 40 0 DFABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1C ZINC000007230452 425639233 /nfs/dbraw/zinc/63/92/33/425639233.db2.gz HJVHQGAKPVHMMB-UHFFFAOYSA-N -2 0 323.345 2.942 40 0 DFABRL CCCCc1ncc(C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000033980829 398547403 /nfs/dbraw/zinc/54/74/03/398547403.db2.gz VMQWKSFYHZLXIB-UHFFFAOYSA-N -2 0 302.330 2.670 40 0 DFABRL COc1cc(/C=C/C(=O)[O-])ccc1OCc1ccc(C(=O)[O-])o1 ZINC000036724814 425846356 /nfs/dbraw/zinc/84/63/56/425846356.db2.gz AOHDBAKGPCDMEN-XVNBXDOJSA-N -2 0 318.281 2.663 40 0 DFABRL C[C@@H]1O[C@@H]2c3cc(C(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@H]1C(=O)[O-] ZINC000257337124 297648059 /nfs/dbraw/zinc/64/80/59/297648059.db2.gz YRMVJPLLZCMART-LGYCOIBBSA-N -2 0 320.341 2.723 40 0 DFABRL COc1ccc2c(c1)CCC1=C2CC[C@@H](C(=O)[O-])[C@]1(C)C(=O)[O-] ZINC000001644688 180883008 /nfs/dbraw/zinc/88/30/08/180883008.db2.gz GUWQXSOYJZJBPE-MAUKXSAKSA-N -2 0 316.353 2.981 40 0 DFABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C/[N+](=O)[O-])o2)c1 ZINC000409008123 257224635 /nfs/dbraw/zinc/22/46/35/257224635.db2.gz UFMPRXXAJOQKEI-ONEGZZNKSA-N -2 0 303.226 2.590 40 0 DFABRL COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000006270181 295099045 /nfs/dbraw/zinc/09/90/45/295099045.db2.gz MNYIMRMULIOECO-UHFFFAOYSA-N -2 0 321.354 2.503 40 0 DFABRL O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])n3)n2)n1 ZINC000021990496 304255102 /nfs/dbraw/zinc/25/51/02/304255102.db2.gz IBKNKOTZIPJEKR-UHFFFAOYSA-N -2 0 321.292 2.602 40 0 DFABRL O=C([O-])CCn1cc(C(=O)[O-])c(-c2cccc3ccccc32)n1 ZINC000027642650 425818489 /nfs/dbraw/zinc/81/84/89/425818489.db2.gz LYVSFTIBVJSSOA-UHFFFAOYSA-N -2 0 310.309 2.876 40 0 DFABRL COc1ccc2c(c1)CCC1=C2CC[C@H](C(=O)[O-])[C@]1(C)C(=O)[O-] ZINC000001644686 295256915 /nfs/dbraw/zinc/25/69/15/295256915.db2.gz GUWQXSOYJZJBPE-CRAIPNDOSA-N -2 0 316.353 2.981 40 0 DFABRL C[C@H](NC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-])c1ccccc1 ZINC000006183083 181317927 /nfs/dbraw/zinc/31/79/27/181317927.db2.gz ROKMUVJXVVSMRO-JTQLQIEISA-N -2 0 313.309 2.574 40 0 DFABRL O=C([O-])c1cc(NC(=S)Nc2ccccc2)cc(C(=O)[O-])c1 ZINC000137977286 304226103 /nfs/dbraw/zinc/22/61/03/304226103.db2.gz KHZBGXGGROHUEJ-UHFFFAOYSA-N -2 0 316.338 2.892 40 0 DFABRL O=C([O-])c1ccc(NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000005580842 304248321 /nfs/dbraw/zinc/24/83/21/304248321.db2.gz OKSQJELDNCXGIX-UHFFFAOYSA-N -2 0 316.338 2.892 40 0 DFABRL CCc1nnc(S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)[O-])o1 ZINC000214861513 399206370 /nfs/dbraw/zinc/20/63/70/399206370.db2.gz MOGVOCLXRJAVDG-YFHOEESVSA-N -2 0 320.326 2.548 40 0 DFABRL O=C([O-])C1=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)C=CC1=O ZINC000012405041 398385811 /nfs/dbraw/zinc/38/58/11/398385811.db2.gz MXCDRFGKHNFKIP-UHFFFAOYSA-N -2 0 322.298 2.753 40 0 DFABRL O=C([O-])CSC(SCC(=O)[O-])c1ccccc1Cl ZINC000001685027 180887520 /nfs/dbraw/zinc/88/75/20/180887520.db2.gz UANIDSDGVQPDEU-UHFFFAOYSA-N -2 0 306.792 2.974 40 0 DFABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c(C)c1 ZINC000007230449 425639331 /nfs/dbraw/zinc/63/93/31/425639331.db2.gz YCPHWAFVUJBJQJ-UHFFFAOYSA-N -2 0 323.345 2.942 40 0 DFABRL O=C([O-])c1ccc(C(=O)[O-])c(NC(=O)c2ccc(Cl)cc2)c1 ZINC000013391915 304239730 /nfs/dbraw/zinc/23/97/30/304239730.db2.gz IISMBIGNUSJZNW-UHFFFAOYSA-N -2 0 319.700 2.989 40 0 DFABRL O=C([O-])c1ccc2c(c1)[n-]c(=S)n(C1CCCCC1)c2=O ZINC000008659898 304254043 /nfs/dbraw/zinc/25/40/43/304254043.db2.gz BUPBPZVMZMNSRZ-UHFFFAOYSA-N -2 0 304.371 2.889 40 0 DFABRL COc1ccc(C(=O)C(C)(CCC(=O)[O-])CCC(=O)[O-])cc1 ZINC000001586785 425583704 /nfs/dbraw/zinc/58/37/04/425583704.db2.gz GNONFUWQAVYNJF-UHFFFAOYSA-N -2 0 308.330 2.614 40 0 DFABRL CCc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000098077589 426478364 /nfs/dbraw/zinc/47/83/64/426478364.db2.gz RZCWYWBQORIHLB-UHFFFAOYSA-N -2 0 323.345 2.887 40 0 DFABRL C[C@@H](NC(=O)c1ccc(C(=O)[O-])cc1C(=O)[O-])c1ccccc1 ZINC000006183607 181317906 /nfs/dbraw/zinc/31/79/06/181317906.db2.gz ROKMUVJXVVSMRO-SNVBAGLBSA-N -2 0 313.309 2.574 40 0 DFABRL O=C([O-])c1ccc([N-]S(=O)(=O)c2cc3ccccc3o2)cc1 ZINC000084919966 542515017 /nfs/dbraw/zinc/51/50/17/542515017.db2.gz JYTHBJUERQRPBN-UHFFFAOYSA-N -2 0 317.322 2.932 40 0 DFABRL Cc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccccc3)C2=O)cc1 ZINC000100404917 426482084 /nfs/dbraw/zinc/48/20/84/426482084.db2.gz UMUZNHKVWXRYPD-PFONDFGASA-N -2 0 322.320 2.547 40 0 DFABRL O=C([O-])/C=C/c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000255187442 202907645 /nfs/dbraw/zinc/90/76/45/202907645.db2.gz DONDUUYEVFSSON-XCVCLJGOSA-N -2 0 304.323 2.698 40 0 DFABRL CO[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000006403264 425628343 /nfs/dbraw/zinc/62/83/43/425628343.db2.gz ASGRTYKWASRDOG-WFXMFSGNSA-N -2 0 324.332 2.708 40 0 DFABRL Cc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccccc3)C2=O)cc1 ZINC000100404914 426482205 /nfs/dbraw/zinc/48/22/05/426482205.db2.gz UMUZNHKVWXRYPD-CCEZHUSRSA-N -2 0 322.320 2.547 40 0 DFABRL O=C([O-])C(C(=O)[O-])[C@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000006575563 181356450 /nfs/dbraw/zinc/35/64/50/181356450.db2.gz HHCMOYAXJFBXPH-CQSZACIVSA-N -2 0 312.321 2.829 40 0 DFABRL COc1c([O-])cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc12 ZINC000014757320 425774448 /nfs/dbraw/zinc/77/44/48/425774448.db2.gz OWQLBLNRUZULFV-UHFFFAOYSA-N -2 0 314.293 2.888 40 0 endogenous,in-man DFABRL COc1ccc([C@@]2(C(=O)[O-])CC(C)=C(C)C[C@@H]2C(=O)[O-])cc1 ZINC000001728096 295233052 /nfs/dbraw/zinc/23/30/52/295233052.db2.gz PENVFJHOMUNOFK-PBHICJAKSA-N -2 0 304.342 2.849 40 0 DFABRL Cc1ccc(S(=O)(=O)[N-]c2cccc(CC(=O)[O-])c2)c(F)c1 ZINC000078899996 185125496 /nfs/dbraw/zinc/12/54/96/185125496.db2.gz JVACMEQEQICTNW-UHFFFAOYSA-N -2 0 323.345 2.562 40 0 DFABRL O=C([O-])C(CC(=O)c1ccccc1)(Cc1ccccc1)C(=O)[O-] ZINC000001684906 425585491 /nfs/dbraw/zinc/58/54/91/425585491.db2.gz HJLLKGQASYBCEB-UHFFFAOYSA-N -2 0 312.321 2.658 40 0 DFABRL COc1ccc(C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000007417223 425644099 /nfs/dbraw/zinc/64/40/99/425644099.db2.gz UXAHBLQMYNAGHD-UHFFFAOYSA-N -2 0 321.354 2.503 40 0 DFABRL COc1cc(C(=O)[O-])ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000007604104 425647426 /nfs/dbraw/zinc/64/74/26/425647426.db2.gz MERBKQUVOYMPBN-UHFFFAOYSA-N -2 0 302.282 2.671 40 0 DFABRL O=C([O-])c1ccc(/C=C/c2ccccc2)c(S(=O)(=O)[O-])c1 ZINC000218801487 398346425 /nfs/dbraw/zinc/34/64/25/398346425.db2.gz ZBVKSVBZHDDYOB-VOTSOKGWSA-N -2 0 304.323 2.802 40 0 DFABRL CCOc1ccccc1C(SCC(=O)[O-])SCC(=O)[O-] ZINC000001685026 425584889 /nfs/dbraw/zinc/58/48/89/425584889.db2.gz RATSWYLUNFIHDF-UHFFFAOYSA-N -2 0 316.400 2.720 40 0 DFABRL COc1ccc([C@@]2(C(=O)[O-])CC(C)=C(C)C[C@H]2C(=O)[O-])cc1 ZINC000001728097 295233036 /nfs/dbraw/zinc/23/30/36/295233036.db2.gz PENVFJHOMUNOFK-YOEHRIQHSA-N -2 0 304.342 2.849 40 0 DFABRL O=C([O-])c1cc(-n2[n-]c(C(F)(F)F)cc2=O)ccc1Cl ZINC000005670774 304226116 /nfs/dbraw/zinc/22/61/16/304226116.db2.gz LKCZOHWJSZBURT-UHFFFAOYSA-N -2 0 306.627 2.693 40 0 DFABRL CCc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000007230543 425639274 /nfs/dbraw/zinc/63/92/74/425639274.db2.gz HHQCYHGMBUYNRV-UHFFFAOYSA-N -2 0 323.345 2.887 40 0 DFABRL COc1c([O-])c2c(O)c(OC)c(-c3ccccc3)oc-2cc1=O ZINC000014757287 425774354 /nfs/dbraw/zinc/77/43/54/425774354.db2.gz RVOWLPGDGHUGHV-UHFFFAOYSA-N -2 0 314.293 2.888 40 0 biogenic,in-vitro DFABRL C[C@@]1(C(=O)[O-])CC(C(=O)[O-])=Nn2c3ccccc3c3cccc1c32 ZINC000016951816 425785936 /nfs/dbraw/zinc/78/59/36/425785936.db2.gz WTCCRCKVOWMZQF-GOSISDBHSA-N -2 0 322.320 2.829 40 0 DFABRL COc1ccc2c(c1)CCC1=C2CC[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-] ZINC000001644687 295257152 /nfs/dbraw/zinc/25/71/52/295257152.db2.gz GUWQXSOYJZJBPE-YJBOKZPZSA-N -2 0 316.353 2.981 40 0 DFABRL O=C([O-])/C=C\C(=O)N(c1ccccc1)c1ccccc1C(=O)[O-] ZINC000004713056 304024084 /nfs/dbraw/zinc/02/40/84/304024084.db2.gz FJJMRVGOAQQWDQ-KHPPLWFESA-N -2 0 311.293 2.690 40 0 DFABRL COc1ccc(-c2cccc(C(=O)[O-])c2C(=O)[O-])cc1OC ZINC000001600643 425583925 /nfs/dbraw/zinc/58/39/25/425583925.db2.gz OXVNHNCCKFVNPF-UHFFFAOYSA-N -2 0 302.282 2.767 40 0 DFABRL C[C@@H]1O[C@@H]2c3cc(C(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@@H]1C(=O)[O-] ZINC000257337125 427333329 /nfs/dbraw/zinc/33/33/29/427333329.db2.gz YRMVJPLLZCMART-VWBVRBGYSA-N -2 0 320.341 2.723 40 0 DFABRL CO[C@@]12c3ccccc3-c3ccccc3[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000006403133 294169624 /nfs/dbraw/zinc/16/96/24/294169624.db2.gz ASGRTYKWASRDOG-GGXPGOJBSA-N -2 0 324.332 2.708 40 0 DFABRL CO[C@]12c3ccccc3-c3ccccc3[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000006403266 294883396 /nfs/dbraw/zinc/88/33/96/294883396.db2.gz ASGRTYKWASRDOG-YIOZNXECSA-N -2 0 324.332 2.708 40 0 DFABRL O=C([O-])CSC(C(=O)[O-])(c1ccccc1)c1ccccc1 ZINC000005602385 181262430 /nfs/dbraw/zinc/26/24/30/181262430.db2.gz SFCISPSBOHXRGY-UHFFFAOYSA-N -2 0 302.351 2.833 40 0 DFABRL O=C([O-])Cc1cc(Br)c([O-])c(Br)c1 ZINC000001566328 304088276 /nfs/dbraw/zinc/08/82/76/304088276.db2.gz WZHLZXHHXUHDDU-UHFFFAOYSA-N -2 0 309.941 2.544 40 0 DFABRL O=C([O-])c1c2cnn(-c3ccccc3)c2n2cccc2c1C(=O)[O-] ZINC000001612514 304218048 /nfs/dbraw/zinc/21/80/48/304218048.db2.gz SRDCXCRODAYSDT-UHFFFAOYSA-N -2 0 321.292 2.675 40 0 DFABRL Cc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C(=O)[O-])c2)s1 ZINC000078789782 426186249 /nfs/dbraw/zinc/18/62/49/426186249.db2.gz HKFWPYLZSURGBI-UHFFFAOYSA-N -2 0 311.384 2.864 40 0 DFABRL COc1ccc([C@]2(C(=O)[O-])CC(C)=C(C)C[C@H]2C(=O)[O-])cc1 ZINC000001728095 295253245 /nfs/dbraw/zinc/25/32/45/295253245.db2.gz PENVFJHOMUNOFK-WMLDXEAASA-N -2 0 304.342 2.849 40 0 DFABRL CO[C@@]12c3ccccc3-c3ccccc3[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000006403131 294169750 /nfs/dbraw/zinc/16/97/50/294169750.db2.gz ASGRTYKWASRDOG-MKSNKDDYSA-N -2 0 324.332 2.708 40 0 DFABRL Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000007230494 425639283 /nfs/dbraw/zinc/63/92/83/425639283.db2.gz ROHCXCPMXYIFBS-UHFFFAOYSA-N -2 0 323.345 2.942 40 0 DFABRL COc1ccc2c(c1)CCC1=C2CC[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-] ZINC000001644685 295257016 /nfs/dbraw/zinc/25/70/16/295257016.db2.gz GUWQXSOYJZJBPE-QAPCUYQASA-N -2 0 316.353 2.981 40 0 DFABRL CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1[O-])C(=O)[O-] ZINC000001560636 425582763 /nfs/dbraw/zinc/58/27/63/425582763.db2.gz BGAXRZWTGLDGQJ-UHFFFAOYSA-N -2 0 307.733 2.792 40 0 DFABRL O=C([O-])C(C(=O)[O-])[C@@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000001601863 425582873 /nfs/dbraw/zinc/58/28/73/425582873.db2.gz HHCMOYAXJFBXPH-AWEZNQCLSA-N -2 0 312.321 2.829 40 0 DFABRL