smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)NC(=O)/C(C#N)=C\c1ccc(OCC(=O)[O-])cc1 ZINC000006887759 956878463 /nfs/dbraw/zinc/87/84/63/956878463.db2.gz TVWPPLWIINRDFA-GHXNOFRVSA-N -1 0 288.303 1.582 50 50 CDGARM COc1cc(/C=C(\C#N)C(=O)[O-])cc(OC)c1OC ZINC000000163669 956860956 /nfs/dbraw/zinc/86/09/56/956860956.db2.gz JFRKQRNPLPJBQG-RUDMXATFSA-N -1 0 263.249 1.704 50 50 CDGARM Cc1ccccc1C(=O)NNC(=O)CC(C)(C)CC(=O)[O-] ZINC000016479269 957097970 /nfs/dbraw/zinc/09/79/70/957097970.db2.gz XHFAPFSLDHUHAG-UHFFFAOYSA-N -1 0 292.335 1.647 50 50 CDGARM C=CCNC(=O)/C(C#N)=C\c1ccc(C(=O)[O-])cc1 ZINC000033410149 948799449 /nfs/dbraw/zinc/79/94/49/948799449.db2.gz AWAZDTYAGYIVMD-WQLSENKSSA-N -1 0 256.261 1.594 50 50 CDGARM O=C([O-])CCCC(=O)NNC(=O)c1ccccc1Cl ZINC000002581474 956866557 /nfs/dbraw/zinc/86/65/57/956866557.db2.gz LIPJKVDWXXYYFQ-UHFFFAOYSA-N -1 0 284.699 1.356 50 50 CDGARM O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)CCl ZINC000003886297 956868093 /nfs/dbraw/zinc/86/80/93/956868093.db2.gz VLTRMJIHFUUWHZ-JTQLQIEISA-N -1 0 253.685 1.263 50 50 CDGARM COc1ccc(CNC(=O)CCl)cc1C(=O)[O-] ZINC000003331287 956868868 /nfs/dbraw/zinc/86/88/68/956868868.db2.gz AROKSSWQCSZXKK-UHFFFAOYSA-N -1 0 257.673 1.248 50 50 CDGARM O=C([O-])c1ccccc1C=NNC(=O)c1ccccn1 ZINC000254635167 961322513 /nfs/dbraw/zinc/32/25/13/961322513.db2.gz XYKTWNBKRFGJBE-UHFFFAOYSA-N -1 0 269.260 1.544 50 50 CDGARM O=C([O-])CCCC(=O)NNC(=O)c1ccc(Cl)cc1 ZINC000002775499 956865712 /nfs/dbraw/zinc/86/57/12/956865712.db2.gz KAFRAPGPZFAZBC-UHFFFAOYSA-N -1 0 284.699 1.356 50 50 CDGARM CC(C)NC(=O)/C(C#N)=C/c1ccc(OCC(=O)[O-])cc1 ZINC000003436989 948772910 /nfs/dbraw/zinc/77/29/10/948772910.db2.gz TVWPPLWIINRDFA-KPKJPENVSA-N -1 0 288.303 1.582 50 50 CDGARM CC(C)NC(=O)/C(C#N)=C/c1ccccc1OCC(=O)[O-] ZINC000013343059 957029647 /nfs/dbraw/zinc/02/96/47/957029647.db2.gz ARSXSGRNWMADMM-KPKJPENVSA-N -1 0 288.303 1.582 50 50 CDGARM CC(C)NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1 ZINC000004599642 967491593 /nfs/dbraw/zinc/49/15/93/967491593.db2.gz ZCFRRWCBBHHPIU-KPKJPENVSA-N -1 0 258.277 1.816 50 50 CDGARM C=CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)[O-])cc1 ZINC000003417390 948772930 /nfs/dbraw/zinc/77/29/30/948772930.db2.gz SERYJCYEXMDRIH-XYOKQWHBSA-N -1 0 287.271 1.786 50 50 CDGARM N#C/C(=C\c1cnn(Cc2ccccc2)c1)C(=O)[O-] ZINC000008198686 956883493 /nfs/dbraw/zinc/88/34/93/956883493.db2.gz LIFBKOLXTLLYOQ-AWNIVKPZSA-N -1 0 253.261 1.923 50 50 CDGARM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NNC(=O)c1ccccc1 ZINC000000487112 956862606 /nfs/dbraw/zinc/86/26/06/956862606.db2.gz WTRNKGKTTLXOMT-NWDGAFQWSA-N -1 0 290.319 1.339 50 50 CDGARM CC(C)(CC(=O)[O-])CC(=O)NNC(=O)c1ccccc1 ZINC000016482237 957099859 /nfs/dbraw/zinc/09/98/59/957099859.db2.gz KTWRATKPQYJDNH-UHFFFAOYSA-N -1 0 278.308 1.339 50 50 CDGARM COc1cc(/C=C(/C#N)C(=O)[O-])cc(OC)c1OC ZINC000012366847 956904339 /nfs/dbraw/zinc/90/43/39/956904339.db2.gz JFRKQRNPLPJBQG-WTKPLQERSA-N -1 0 263.249 1.704 50 50 CDGARM O=C([O-])c1ccccc1C=NNC(=O)c1ccc(O)cc1 ZINC000254752548 961322764 /nfs/dbraw/zinc/32/27/64/961322764.db2.gz WQZGSVXAWPLLJF-UHFFFAOYSA-N -1 0 284.271 1.854 50 50 CDGARM N#CC(=Cc1cccc(C(=O)[O-])c1)C(=O)Nc1ccncc1 ZINC000490911052 953530902 /nfs/dbraw/zinc/53/09/02/953530902.db2.gz SLCBOLAUJXFCMI-UKTHLTGXSA-N -1 0 293.282 1.747 50 50 CDGARM C=CCNC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1 ZINC000003256472 948771812 /nfs/dbraw/zinc/77/18/12/948771812.db2.gz AWAZDTYAGYIVMD-XYOKQWHBSA-N -1 0 256.261 1.594 50 50 CDGARM CC(C)(C)c1ccc(C(=O)NNC(=O)CCC(=O)[O-])cc1 ZINC000002546200 967491754 /nfs/dbraw/zinc/49/17/54/967491754.db2.gz SUKFBFBKBNTNPG-UHFFFAOYSA-N -1 0 292.335 1.610 50 50 CDGARM N#C/C(=C\c1ccc(C(=O)[O-])cc1)C(=O)N1CCCC1 ZINC000001421055 948764863 /nfs/dbraw/zinc/76/48/63/948764863.db2.gz SUJRBKKLLKWULT-UKTHLTGXSA-N -1 0 270.288 1.914 50 50 CDGARM Cc1ccccc1C(=O)NNC(=O)CCCC(=O)[O-] ZINC000014013110 957095458 /nfs/dbraw/zinc/09/54/58/957095458.db2.gz DPZTUGYTPWVGPZ-UHFFFAOYSA-N -1 0 264.281 1.011 50 50 CDGARM Cc1ccccc1C(=O)NNC(=O)c1ccccc1C(=O)[O-] ZINC000000143065 956860714 /nfs/dbraw/zinc/86/07/14/956860714.db2.gz FKYFBMJIEQUSGU-UHFFFAOYSA-N -1 0 298.298 1.768 50 50 CDGARM Cc1c(C(=O)[O-])sc2[nH]c(CCl)nc(=O)c12 ZINC000002650105 956865970 /nfs/dbraw/zinc/86/59/70/956865970.db2.gz LEFPWGKCGSSLRT-UHFFFAOYSA-N -1 0 258.686 1.730 50 50 CDGARM O=C([O-])[C@H]1Cc2ccccc2CN1C(=O)CCl ZINC000003319667 956869347 /nfs/dbraw/zinc/86/93/47/956869347.db2.gz VLTRMJIHFUUWHZ-SNVBAGLBSA-N -1 0 253.685 1.263 50 50 CDGARM O=C([O-])c1ccccc1C(=O)NNC(=O)c1ccccc1 ZINC000003960362 956870654 /nfs/dbraw/zinc/87/06/54/956870654.db2.gz IXLYQMAGQRBVFU-UHFFFAOYSA-N -1 0 284.271 1.460 50 50 CDGARM CC(C)NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])n1C ZINC000585136267 974960549 /nfs/dbraw/zinc/96/05/49/974960549.db2.gz YNSGLNHCJFFBDB-RMKNXTFCSA-N -1 0 261.281 1.155 50 50 CDGARM COCCNC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1 ZINC000003308444 948768515 /nfs/dbraw/zinc/76/85/15/948768515.db2.gz GSDMRDMVGMYLKB-XYOKQWHBSA-N -1 0 274.276 1.054 50 50 CDGARM CC(C)(CC(=O)[O-])CC(=O)NNC(=O)c1ccccc1F ZINC000016479350 957098758 /nfs/dbraw/zinc/09/87/58/957098758.db2.gz MUWYILBFGKRPHL-UHFFFAOYSA-N -1 0 296.298 1.478 50 50 CDGARM O=C([O-])[C@@H](Cc1ccc(F)cc1)NC(=O)CCl ZINC000002030285 956864590 /nfs/dbraw/zinc/86/45/90/956864590.db2.gz OGLQHEOJWVIYAI-SECBINFHSA-N -1 0 259.664 1.176 50 50 CDGARM C=CCOC(=O)/C(C#N)=C\c1ccc(OCC(=O)[O-])cc1 ZINC000033481328 957185567 /nfs/dbraw/zinc/18/55/67/957185567.db2.gz SERYJCYEXMDRIH-WQLSENKSSA-N -1 0 287.271 1.786 50 50 CDGARM COCCNC(=O)/C(C#N)=C\c1ccc(C(=O)[O-])cc1 ZINC000006497788 948769751 /nfs/dbraw/zinc/76/97/51/948769751.db2.gz GSDMRDMVGMYLKB-WQLSENKSSA-N -1 0 274.276 1.054 50 50 CDGARM O=C([O-])CCCC(=O)NNC(=O)Cc1ccc(Cl)cc1 ZINC000002794882 956866475 /nfs/dbraw/zinc/86/64/75/956866475.db2.gz IFBTVBTWUYDEOB-UHFFFAOYSA-N -1 0 298.726 1.285 50 50 CDGARM CC(C)NC(=O)/C(C#N)=C\c1ccc(C(=O)[O-])n1C ZINC000606445654 975016059 /nfs/dbraw/zinc/01/60/59/975016059.db2.gz YNSGLNHCJFFBDB-TWGQIWQCSA-N -1 0 261.281 1.155 50 50 CDGARM O=C([O-])c1ccccc1C(=O)NNC(=O)Nc1ccccc1 ZINC000000143096 956860434 /nfs/dbraw/zinc/86/04/34/956860434.db2.gz SHYIAKWSMHYXEJ-UHFFFAOYSA-N -1 0 299.286 1.851 50 50 CDGARM