smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1oc(S(=O)(=O)[N-][N-]C(=O)Cc2cccnc2)cc1C(=O)[O-] ZINC000833026691 601233977 /nfs/dbraw/zinc/23/39/77/601233977.db2.gz HZHOZJYCTXHSDX-UHFFFAOYSA-N -3 1 339.329 0.233 20 50 ECGDML CC(C)OC[C@H](C(=O)[O-])N(C)CC(=O)N[N-]C(=O)c1cccs1 ZINC000833504699 605240543 /nfs/dbraw/zinc/24/05/43/605240543.db2.gz FGRVMRIDVWUETM-SNVBAGLBSA-N -2 1 343.405 0.319 20 50 ECGDML O=C([O-])NC[C@@H]1CCCN1CC(=O)N[N-]C(=O)c1cccs1 ZINC000834220069 605341690 /nfs/dbraw/zinc/34/16/90/605341690.db2.gz JCFPQEVUUKAFRO-VIFPVBQESA-N -2 1 326.378 0.241 20 50 ECGDML O=C([O-])NCC(=O)N[N-]C(=O)c1cc(Br)ccc1F ZINC000834203134 605471544 /nfs/dbraw/zinc/47/15/44/605471544.db2.gz INHUEFAGTNKFCD-UHFFFAOYSA-N -2 1 334.101 0.617 20 50 ECGDML CCCNC(=O)[N-][N-]S(=O)(=O)c1sc(C(=O)[O-])cc1OC ZINC000829514239 601203354 /nfs/dbraw/zinc/20/33/54/601203354.db2.gz ZKYKUFYKYRSMCD-UHFFFAOYSA-N -3 1 337.379 0.357 20 50 ECGDML O=C([O-])c1nc(Cl)ccc1S(=O)(=O)[N-][N-]C(=O)C1CCC1 ZINC000833344453 601484168 /nfs/dbraw/zinc/48/41/68/601484168.db2.gz SUAONLXHCWHHNF-UHFFFAOYSA-N -3 1 333.753 0.543 20 50 ECGDML C[C@@H](CC(=O)N[N-]C(=O)c1cc(-c2ccccc2)[nH]n1)NC(=O)[O-] ZINC000824671989 603435517 /nfs/dbraw/zinc/43/55/17/603435517.db2.gz OZXKNESRIXRLLJ-VIFPVBQESA-N -2 1 331.332 0.884 20 50 ECGDML C[C@H](CC(=O)OCC(=O)N[N-]C(=O)c1cccs1)NC(=O)[O-] ZINC000824728607 603961286 /nfs/dbraw/zinc/96/12/86/603961286.db2.gz NNOBFACPCUWBSB-SSDOTTSWSA-N -2 1 329.334 0.099 20 50 ECGDML O=C([O-])N1CCO[C@H](C(=O)NNC(=O)c2cc(Cl)ccc2[O-])C1 ZINC000831736727 605248007 /nfs/dbraw/zinc/24/80/07/605248007.db2.gz TXOGLUUIEANBSL-JTQLQIEISA-N -2 1 343.723 0.185 20 50 ECGDML O=C([O-])N[N-]C(=O)c1ccc(-n2cc(Br)cn2)nn1 ZINC000832748293 604246943 /nfs/dbraw/zinc/24/69/43/604246943.db2.gz GNKAKMAEDYNGGE-UHFFFAOYSA-N -2 1 327.098 0.337 20 50 ECGDML C[C@@H](NC(=O)[O-])C(=O)NNc1nc(=O)c2cnn(C(C)(C)C)c2[n-]1 ZINC000825186983 605287357 /nfs/dbraw/zinc/28/73/57/605287357.db2.gz XFEBNFSFLDHKJF-ZCFIWIBFSA-N -2 1 337.340 0.386 20 50 ECGDML O=C([O-])N1CC(C(=O)N[N-]C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)C1 ZINC000834046015 605564329 /nfs/dbraw/zinc/56/43/29/605564329.db2.gz VVCNDDLJEUQUTB-UHFFFAOYSA-N -2 1 347.306 0.587 20 50 ECGDML O=C([O-])c1nscc1S(=O)(=O)[N-][N-]C(=O)NC1CCCCC1 ZINC000833148643 601831515 /nfs/dbraw/zinc/83/15/15/601831515.db2.gz OHDJTAXVIYCDJD-UHFFFAOYSA-N -3 1 348.406 0.667 20 50 ECGDML CCCNC(=O)[N-][N-]S(=O)(=O)c1cc(F)c(F)c(C(=O)[O-])c1 ZINC000829513001 601838466 /nfs/dbraw/zinc/83/84/66/601838466.db2.gz FWPRAEXEHAVSJC-UHFFFAOYSA-N -3 1 337.304 0.566 20 50 ECGDML O=C([O-])c1nscc1S(=O)(=O)[N-]NC(=O)NCc1ccco1 ZINC000833146728 601839217 /nfs/dbraw/zinc/83/92/17/601839217.db2.gz JOHIVINILIJGAA-UHFFFAOYSA-N -2 1 346.346 0.127 20 50 ECGDML COc1cc(C)[n-]c(=NNC(=O)[C@H]2[C@@H](C)OC(C)(C)N2C(=O)[O-])n1 ZINC000829101927 603965829 /nfs/dbraw/zinc/96/58/29/603965829.db2.gz OLAWGKACYSZLIU-PSASIEDQSA-N -2 1 339.352 0.740 20 50 ECGDML COc1cc(C)[n-]c(=NNC(=O)CN(C[C@@H]2CCCO2)C(=O)[O-])n1 ZINC000829101827 603967081 /nfs/dbraw/zinc/96/70/81/603967081.db2.gz MFHRYFBONFOKBP-JTQLQIEISA-N -2 1 339.352 0.396 20 50 ECGDML COc1cc[n-]c(=NNC(=O)N[C@H]2CCCC[C@@H]2CNC(=O)[O-])n1 ZINC000829650285 604200267 /nfs/dbraw/zinc/20/02/67/604200267.db2.gz QSTXJEAIQXPANR-ZJUUUORDSA-N -2 1 338.368 0.938 20 50 ECGDML O=C([O-])N1CC[C@@H](C(=O)N[N-]C(=O)c2cc(-c3cccs3)[nH]n2)C1 ZINC000831736934 604926181 /nfs/dbraw/zinc/92/61/81/604926181.db2.gz YELKDRORIAGNEV-MRVPVSSYSA-N -2 1 349.372 0.899 20 50 ECGDML Cc1onc(-c2ccncc2)c1C(=O)[N-]NC(=O)CCCNC(=O)[O-] ZINC000833934860 605973712 /nfs/dbraw/zinc/97/37/12/605973712.db2.gz CXFLTQQVTJPTHZ-UHFFFAOYSA-N -2 1 347.331 0.854 20 50 ECGDML O=C([O-])N1C[C@@H](O)C[C@@H]1C(=O)N[N-]C(=O)c1ccc(Cl)cc1F ZINC000831736801 603514089 /nfs/dbraw/zinc/51/40/89/603514089.db2.gz VRUCCCNEBHSOAY-OIBJUYFYSA-N -2 1 345.714 0.353 20 50 ECGDML COc1cc[n-]c(=NNC(=O)N[C@H](CNC(=O)[O-])CC(C)C)n1 ZINC000829649093 603659556 /nfs/dbraw/zinc/65/95/56/603659556.db2.gz DFVHOCNOCIAPQA-VIFPVBQESA-N -2 1 326.357 0.794 20 50 ECGDML CC[C@H](NC(=O)[O-])C(=O)OCC(=O)N[N-]C(=O)c1cccs1 ZINC000827538975 605079094 /nfs/dbraw/zinc/07/90/94/605079094.db2.gz KUSIVGSGFHDLLR-ZETCQYMHSA-N -2 1 329.334 0.099 20 50 ECGDML CCC[C@@](C)(NC(=O)[O-])C(=O)NNc1nc(=O)c2cnn(C)c2[n-]1 ZINC000826721269 605287827 /nfs/dbraw/zinc/28/78/27/605287827.db2.gz QXNBGWMXSLBVOV-CYBMUJFWSA-N -2 1 337.340 0.338 20 50 ECGDML O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000834204001 605394679 /nfs/dbraw/zinc/39/46/79/605394679.db2.gz RCFPWCSTPGPZSM-UHFFFAOYSA-N -3 1 341.267 0.283 20 50 ECGDML Cc1cc(C(=O)[N-]NC(=O)C2(NC(=O)[O-])Cc3ccccc3C2)n[nH]1 ZINC000833898160 605775859 /nfs/dbraw/zinc/77/58/59/605775859.db2.gz JRLHYKKUUXWERX-UHFFFAOYSA-N -2 1 343.343 0.284 20 50 ECGDML O=C([O-])NCCC(=O)N[N-]C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000834228436 605845635 /nfs/dbraw/zinc/84/56/35/605845635.db2.gz KEIMDQFSZYQEIA-UHFFFAOYSA-N -2 1 330.684 0.667 20 50 ECGDML COc1cc(C)[n-]c(=NNC(=O)NCC[C@@H]2CCN(C(=O)[O-])C2)n1 ZINC000829101719 604036418 /nfs/dbraw/zinc/03/64/18/604036418.db2.gz KZDSULSPGMDLPE-SNVBAGLBSA-N -2 1 338.368 0.810 20 50 ECGDML CC(=O)c1[nH]c(CC(=O)N[N-]C(=O)c2cc(C)[nH]n2)c(C(=O)[O-])c1C ZINC000825937590 604280468 /nfs/dbraw/zinc/28/04/68/604280468.db2.gz YWOLGDOQVDLNFN-UHFFFAOYSA-N -2 1 347.331 0.259 20 50 ECGDML Cc1cc(C(=O)[N-]NC(=O)c2cc(C)c(OCC(=O)[O-])c(C)c2)n[nH]1 ZINC000832864449 604280965 /nfs/dbraw/zinc/28/09/65/604280965.db2.gz GLCQAQDKFABPFU-UHFFFAOYSA-N -2 1 346.343 0.873 20 50 ECGDML CC(C)(CNC(=O)[O-])C(=O)OCC(=O)N[N-]C(=O)c1cccs1 ZINC000823973367 603750652 /nfs/dbraw/zinc/75/06/52/603750652.db2.gz RBMRZHCUPAVZHR-UHFFFAOYSA-N -2 1 343.361 0.346 20 50 ECGDML COc1cc[n-]c(=NNC(=O)NC2C[C@H]3CC[C@@H](C2)N3C(=O)[O-])n1 ZINC000829650800 604210868 /nfs/dbraw/zinc/21/08/68/604210868.db2.gz VGOZNGOGDRUWAZ-PBINXNQUSA-N -2 1 336.352 0.785 20 50 ECGDML Cc1ccc(-c2cc(C(=O)[N-]NC(=O)C3(NC(=O)[O-])CC3)n[nH]2)cc1 ZINC000830149392 604657825 /nfs/dbraw/zinc/65/78/25/604657825.db2.gz QCZFKCQCMUXPFN-UHFFFAOYSA-N -2 1 343.343 0.946 20 50 ECGDML O=C([O-])NCCC(=O)N[N-]C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 ZINC000832599815 604945794 /nfs/dbraw/zinc/94/57/94/604945794.db2.gz ZQANNCJFEPPYJT-UHFFFAOYSA-N -2 1 335.295 0.635 20 50 ECGDML O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1cc(F)ccc1Cl ZINC000834203937 605394536 /nfs/dbraw/zinc/39/45/36/605394536.db2.gz NKNHRZPQAZRBDP-UHFFFAOYSA-N -3 1 325.705 0.056 20 50 ECGDML O=C([O-])NCCCC(=O)[N-][N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000834232330 605805450 /nfs/dbraw/zinc/80/54/50/605805450.db2.gz RUEYHZNEYOELFY-UHFFFAOYSA-N -3 1 337.304 0.322 20 50 ECGDML Cc1oc(S(=O)(=O)[N-][N-]C(=O)CCc2ccco2)cc1C(=O)[O-] ZINC000833026475 601232911 /nfs/dbraw/zinc/23/29/11/601232911.db2.gz DYMZUPRJMKKOJI-UHFFFAOYSA-N -3 1 342.329 0.822 20 50 ECGDML O=C(CCc1ccco1)[N-][N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC000833103525 601839851 /nfs/dbraw/zinc/83/98/51/601839851.db2.gz PQFUJNIYHJFUDF-UHFFFAOYSA-N -3 1 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608573364 /nfs/dbraw/zinc/57/33/64/608573364.db2.gz WYIVBXQHVUAGMT-UHFFFAOYSA-N -2 1 335.715 0.409 20 50 ECGDML Cc1oc(S(=O)(=O)[N-][N-]C(=O)Cc2ccccn2)cc1C(=O)[O-] ZINC000833026446 601234012 /nfs/dbraw/zinc/23/40/12/601234012.db2.gz CKNVRIMJRCPXCB-UHFFFAOYSA-N -3 1 339.329 0.233 20 50 ECGDML O=C([O-])N1CCO[C@@H](C(=O)NNC(=O)c2cc(Cl)ccc2[O-])C1 ZINC000831736728 605248069 /nfs/dbraw/zinc/24/80/69/605248069.db2.gz TXOGLUUIEANBSL-SNVBAGLBSA-N -2 1 343.723 0.185 20 50 ECGDML COc1ccccc1-c1cc(C(=O)[N-]NC(=O)[C@H]2C[C@@H]2C(=O)[O-])n[nH]1 ZINC000832577320 604280733 /nfs/dbraw/zinc/28/07/33/604280733.db2.gz GIZUPNDKFUOAIO-UWVGGRQHSA-N -2 1 344.327 0.567 20 50 ECGDML O=C([O-])NC[C@@H]1CCCCN1CC(=O)N[N-]C(=O)c1cccs1 ZINC000834220242 605338414 /nfs/dbraw/zinc/33/84/14/605338414.db2.gz NOGCGGRECPGLTA-JTQLQIEISA-N -2 1 340.405 0.631 20 50 ECGDML Cc1onc(-c2ccc(F)cc2)c1C(=O)[N-]NC(=O)CNC(=O)[O-] ZINC000833936872 605453778 /nfs/dbraw/zinc/45/37/78/605453778.db2.gz RHIKHZHUUGLZJB-UHFFFAOYSA-N -2 1 336.279 0.818 20 50 ECGDML Cc1cc(C(=O)[N-]NC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)[O-])n[nH]1 ZINC000833898195 605776384 /nfs/dbraw/zinc/77/63/84/605776384.db2.gz LBUKXZUWBNECSO-JLLWLGSASA-N -2 1 335.364 0.790 20 50 ECGDML COc1cc(C)[n-]c(=NNC(=O)c2csc(CNC(=O)[O-])n2)n1 ZINC000829102072 603967249 /nfs/dbraw/zinc/96/72/49/603967249.db2.gz SMIKAGCFRLAMJQ-UHFFFAOYSA-N -2 1 338.349 0.775 20 50 ECGDML COc1cc(C)[n-]c(=NNC(=O)N[C@@H]2CCCCN(C(=O)[O-])C2)n1 ZINC000829102053 604039329 /nfs/dbraw/zinc/03/93/29/604039329.db2.gz SAZROKHRKBCQAA-SNVBAGLBSA-N -2 1 338.368 0.952 20 50 ECGDML O=C([O-])[C@@H]1C[C@H]1C(=O)N[N-]C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 ZINC000833148876 604284589 /nfs/dbraw/zinc/28/45/89/604284589.db2.gz AJGXNGQSLMVPKU-NXEZZACHSA-N -2 1 332.291 0.698 20 50 ECGDML O=C([O-])NC[C@H]1CCCCN1CC(=O)N[N-]C(=O)c1cccs1 ZINC000834220243 605338256 /nfs/dbraw/zinc/33/82/56/605338256.db2.gz NOGCGGRECPGLTA-SNVBAGLBSA-N -2 1 340.405 0.631 20 50 ECGDML O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000834204058 605394885 /nfs/dbraw/zinc/39/48/85/605394885.db2.gz VFXMMWCTZPZBGO-UHFFFAOYSA-N -3 1 325.705 0.056 20 50 ECGDML O=C([O-])N1CC(CC(=O)N[N-]C(=O)c2cc(-c3cccs3)[nH]n2)C1 ZINC000831366262 605412467 /nfs/dbraw/zinc/41/24/67/605412467.db2.gz FVIMLQFYSKLZTE-UHFFFAOYSA-N -2 1 349.372 0.899 20 50 ECGDML O=C([O-])NCCCC(=O)[N-][N-]S(=O)(=O)c1c(F)cccc1F ZINC000834232735 605805417 /nfs/dbraw/zinc/80/54/17/605805417.db2.gz XMEQEYISHQXCBF-UHFFFAOYSA-N -3 1 337.304 0.322 20 50 ECGDML O=C([O-])N1CC(OCC(=O)NNC(=O)c2cc(Cl)ccc2[O-])C1 ZINC000831538127 603471413 /nfs/dbraw/zinc/47/14/13/603471413.db2.gz VOOAABWPXXPZAC-UHFFFAOYSA-N -2 1 343.723 0.185 20 50 ECGDML CCN(CCCNC(=O)NN=c1nc(OC)cc(C)[n-]1)C(=O)[O-] ZINC000827124036 604026095 /nfs/dbraw/zinc/02/60/95/604026095.db2.gz MJOWEJKTILXUBG-UHFFFAOYSA-N -2 1 326.357 0.810 20 50 ECGDML O=C([O-])NCC(=O)[N-][N-]S(=O)(=O)c1cc(F)cc(Cl)c1 ZINC000834203924 605393883 /nfs/dbraw/zinc/39/38/83/605393883.db2.gz MNUKSCOGJQFDLT-UHFFFAOYSA-N -3 1 325.705 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