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)C[C@H](C)C[N@@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000382964026 971841627 /nfs/dbraw/zinc/84/16/27/971841627.db2.gz XGSLNPHLHDKSFU-ZDUSSCGKSA-N 0 2 275.392 3.820 20 0 CHADLN CC(C)C[C@H](C)C[N@H+]1CCCc2c(C(=O)[O-])cccc21 ZINC000382964026 971841628 /nfs/dbraw/zinc/84/16/28/971841628.db2.gz XGSLNPHLHDKSFU-ZDUSSCGKSA-N 0 2 275.392 3.820 20 0 CHADLN C[N@H+](Cc1ccccc1Cl)[C@H](C(=O)[O-])c1ccccc1 ZINC000032145054 957174047 /nfs/dbraw/zinc/17/40/47/957174047.db2.gz IBHRFSTXBNHSQD-HNNXBMFYSA-N 0 2 289.762 3.598 20 0 CHADLN C[N@@H+](Cc1ccccc1Cl)[C@H](C(=O)[O-])c1ccccc1 ZINC000032145054 957174057 /nfs/dbraw/zinc/17/40/57/957174057.db2.gz IBHRFSTXBNHSQD-HNNXBMFYSA-N 0 2 289.762 3.598 20 0 CHADLN CCCC[C@@H]([NH2+]c1ccc(N2CCCCC2)cc1)C(=O)[O-] ZINC000232422375 960265687 /nfs/dbraw/zinc/26/56/87/960265687.db2.gz INQKLLVDHVAVLV-MRXNPFEDSA-N 0 2 290.407 3.732 20 0 CHADLN C[C@@H](C[N@@H+]1CCCc2c(C(=O)[O-])cccc21)C(C)(C)C ZINC000312264913 963550024 /nfs/dbraw/zinc/55/00/24/963550024.db2.gz FISHIUKXFFBANF-LBPRGKRZSA-N 0 2 275.392 3.820 20 0 CHADLN C[C@@H](C[N@H+]1CCCc2c(C(=O)[O-])cccc21)C(C)(C)C ZINC000312264913 963550031 /nfs/dbraw/zinc/55/00/31/963550031.db2.gz FISHIUKXFFBANF-LBPRGKRZSA-N 0 2 275.392 3.820 20 0 CHADLN Cc1ccc(C)c([N@@H+](CCCCC(=O)[O-])C(C)C)c1 ZINC000543126452 974417429 /nfs/dbraw/zinc/41/74/29/974417429.db2.gz PMXVWTXRDVLLKG-UHFFFAOYSA-N 0 2 263.381 3.773 20 0 CHADLN Cc1ccc(C)c([N@H+](CCCCC(=O)[O-])C(C)C)c1 ZINC000543126452 974417431 /nfs/dbraw/zinc/41/74/31/974417431.db2.gz PMXVWTXRDVLLKG-UHFFFAOYSA-N 0 2 263.381 3.773 20 0 CHADLN CC(C)n1c(NCc2cc(C(=O)[O-])co2)[nH+]c2ccccc21 ZINC001592121301 976928529 /nfs/dbraw/zinc/92/85/29/976928529.db2.gz NAJLYSOFDVGXGF-UHFFFAOYSA-N 0 2 299.330 3.521 20 0 CHADLN C[C@@H](Nc1cc(CC(=O)[O-])cc[nH+]1)c1cccc(Cl)c1 ZINC001599842694 988873412 /nfs/dbraw/zinc/87/34/12/988873412.db2.gz 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/nfs/dbraw/zinc/59/19/76/1130591976.db2.gz FRBRECDANUPJHT-SNVBAGLBSA-N 0 2 281.293 3.530 20 0 CHADLN Cc1ccc(-c2csc([C@@H](C#N)C(=O)C3CC3)n2)cc1 ZINC000046442710 1127401023 /nfs/dbraw/zinc/40/10/23/1127401023.db2.gz LXKWJVFUIDBERR-ZDUSSCGKSA-N 0 2 282.368 3.705 20 0 CHADLN O=C(CSC1CC1)Nc1cc(Cl)cc(Cl)c1O ZINC000297278648 1127692401 /nfs/dbraw/zinc/69/24/01/1127692401.db2.gz XGKPITIWTBHVBM-UHFFFAOYSA-N 0 2 292.187 3.533 20 0 CHADLN CC(C)N(C(=O)C(F)C(F)(F)F)[C@@H](C)c1ccccc1 ZINC000297961386 1127712939 /nfs/dbraw/zinc/71/29/39/1127712939.db2.gz VFYQFRXEEFDLJW-CMPLNLGQSA-N 0 2 291.288 3.885 20 0 CHADLN CC(C)N(C(=O)[C@@H](F)C(F)(F)F)[C@@H](C)c1ccccc1 ZINC000297961386 1127712944 /nfs/dbraw/zinc/71/29/44/1127712944.db2.gz VFYQFRXEEFDLJW-CMPLNLGQSA-N 0 2 291.288 3.885 20 0 CHADLN Oc1c(Cl)ccc(CN2CC(F)(C3CC3)C2)c1Cl ZINC001232624803 1127762096 /nfs/dbraw/zinc/76/20/96/1127762096.db2.gz XWBZGTIDGOSBTE-UHFFFAOYSA-N 0 2 290.165 3.633 20 0 CHADLN CC(C)(C)[C@@H]1CCC[C@@H]1NC(=O)c1cc(F)c(O)c(F)c1 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CC[C@@H](NC(=O)[C@@H](F)C(F)(F)F)c1ccc(Cl)cc1 ZINC000764043694 1118066032 /nfs/dbraw/zinc/06/60/32/1118066032.db2.gz LAMWMJLWPOBYKU-NXEZZACHSA-N 0 2 297.679 3.808 20 0 CHADLN CC[C@H](NC(=O)C(F)C(F)(F)F)c1cccc(Cl)c1 ZINC000764170424 1118075726 /nfs/dbraw/zinc/07/57/26/1118075726.db2.gz JFOIZWVAFUNWBT-UWVGGRQHSA-N 0 2 297.679 3.808 20 0 CHADLN CC[C@H](NC(=O)[C@H](F)C(F)(F)F)c1cccc(Cl)c1 ZINC000764170424 1118075730 /nfs/dbraw/zinc/07/57/30/1118075730.db2.gz JFOIZWVAFUNWBT-UWVGGRQHSA-N 0 2 297.679 3.808 20 0 CHADLN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)s1 ZINC000069572712 1118369772 /nfs/dbraw/zinc/36/97/72/1118369772.db2.gz ZDRYEYCDYRBVIH-UHFFFAOYSA-N 0 2 287.793 3.511 20 0 CHADLN Cc1nc(C(F)(F)F)c(Nc2nccs2)s1 ZINC001210989698 1118435265 /nfs/dbraw/zinc/43/52/65/1118435265.db2.gz PAIOQJLXOVQKDZ-UHFFFAOYSA-N 0 2 265.285 3.670 20 0 CHADLN Cc1cc(C)[nH+]c(Nc2ccc(Cl)c(C(=O)[O-])c2F)c1 ZINC001215694245 1118559187 /nfs/dbraw/zinc/55/91/87/1118559187.db2.gz UKLURTYXUMCIJI-UHFFFAOYSA-N 0 2 294.713 3.933 20 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CHADLN O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCCC2 ZINC000107892404 1120129369 /nfs/dbraw/zinc/12/93/69/1120129369.db2.gz XGNALKIEONTPME-SNVBAGLBSA-N 0 2 285.372 3.579 20 0 CHADLN Cc1cc(C)cc(N(C)C(=O)c2cc(F)c(O)c(F)c2)c1 ZINC000183450689 1120137197 /nfs/dbraw/zinc/13/71/97/1120137197.db2.gz JIYRQWLBLMRNEB-UHFFFAOYSA-N 0 2 291.297 3.564 20 0 CHADLN CN(Cc1ccc2ccccc2c1)c1[nH+]cccc1C(=O)[O-] ZINC000013091505 1120527324 /nfs/dbraw/zinc/52/73/24/1120527324.db2.gz DWHVNTJBLVMFRH-UHFFFAOYSA-N 0 2 292.338 3.569 20 0 CHADLN Cc1ccc(F)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000048652270 1120836244 /nfs/dbraw/zinc/83/62/44/1120836244.db2.gz VNVIIHRXYGARGO-UHFFFAOYSA-N 0 2 293.363 3.552 20 0 CHADLN CCC(CC)(CC)NC(=O)c1cccc(Cl)c1O ZINC001126295218 1121006733 /nfs/dbraw/zinc/00/67/33/1121006733.db2.gz KUSGHUDBDACCGY-UHFFFAOYSA-N 0 2 269.772 3.744 20 0 CHADLN CSc1cc(Nc2cc(C(=O)[O-])ccc2C)cc[nH+]1 ZINC001174982555 1121141363 /nfs/dbraw/zinc/14/13/63/1121141363.db2.gz RXMVTECQTOSXBC-UHFFFAOYSA-N 0 2 274.345 3.554 20 0 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