smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(C(=O)C[N@@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160785414 523873022 /nfs/dbraw/zinc/87/30/22/523873022.db2.gz DKTHRJHOSJVNSZ-ZBFHGGJFSA-N 2 2 295.427 0.387 10 70 CCIELP C[NH+]1CCN(C(=O)C[N@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160785414 523873028 /nfs/dbraw/zinc/87/30/28/523873028.db2.gz DKTHRJHOSJVNSZ-ZBFHGGJFSA-N 2 2 295.427 0.387 10 70 CCIELP CCC[C@@H](C(=O)NCC(C)(C)[NH+]1CCOCC1)[NH+](C)C ZINC000161231709 290734440 /nfs/dbraw/zinc/73/44/40/290734440.db2.gz LSBMTQHNRBOTQS-ZDUSSCGKSA-N 2 2 285.432 0.944 10 70 CCIELP C[NH+]1CCN(C(=O)C[N@@H+]2CC[C@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160785286 523874035 /nfs/dbraw/zinc/87/40/35/523874035.db2.gz DKTHRJHOSJVNSZ-GDBMZVCRSA-N 2 2 295.427 0.387 10 70 CCIELP C[NH+]1CCN(C(=O)C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)CC1 ZINC000160785286 523874040 /nfs/dbraw/zinc/87/40/40/523874040.db2.gz DKTHRJHOSJVNSZ-GDBMZVCRSA-N 2 2 295.427 0.387 10 70 CCIELP C[C@@H](O)c1cc2n(n1)CC[N@H+](CCc1[nH+]ccn1C)C2 ZINC000217149449 351945117 /nfs/dbraw/zinc/94/51/17/351945117.db2.gz JNLDHOXMTHQZAV-LLVKDONJSA-N 2 2 275.356 0.728 10 70 CCIELP C[C@@H](O)c1cc2n(n1)CC[N@@H+](CCc1[nH+]ccn1C)C2 ZINC000217149449 351945118 /nfs/dbraw/zinc/94/51/18/351945118.db2.gz JNLDHOXMTHQZAV-LLVKDONJSA-N 2 2 275.356 0.728 10 70 CCIELP CCC[C@H](C(=O)N1CC[N@H+](CCOC)[C@H](C)C1)[NH+](C)C ZINC000160891448 350708208 /nfs/dbraw/zinc/70/82/08/350708208.db2.gz OGEDREAMZXZVGU-ZIAGYGMSSA-N 2 2 285.432 0.896 10 70 CCIELP CCC[C@H](C(=O)N1CC[N@@H+](CCOC)[C@H](C)C1)[NH+](C)C ZINC000160891448 350708211 /nfs/dbraw/zinc/70/82/11/350708211.db2.gz OGEDREAMZXZVGU-ZIAGYGMSSA-N 2 2 285.432 0.896 10 70 CCIELP COC[C@@H]([NH3+])C(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000159442408 350678886 /nfs/dbraw/zinc/67/88/86/350678886.db2.gz BPCHXZACJFCPFX-CHWSQXEVSA-N 2 2 288.351 0.599 10 70 CCIELP C[C@H](O)c1cc2n(n1)CC[N@H+](CCc1[nH+]ccn1C)C2 ZINC000217149457 351944890 /nfs/dbraw/zinc/94/48/90/351944890.db2.gz JNLDHOXMTHQZAV-NSHDSACASA-N 2 2 275.356 0.728 10 70 CCIELP C[C@H](O)c1cc2n(n1)CC[N@@H+](CCc1[nH+]ccn1C)C2 ZINC000217149457 351944893 /nfs/dbraw/zinc/94/48/93/351944893.db2.gz JNLDHOXMTHQZAV-NSHDSACASA-N 2 2 275.356 0.728 10 70 CCIELP COC[C@H]([NH3+])C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000159442698 350678546 /nfs/dbraw/zinc/67/85/46/350678546.db2.gz BPCHXZACJFCPFX-STQMWFEESA-N 2 2 288.351 0.599 10 70 CCIELP CCC[C@@H](C(=O)NCC[NH+]1CCOCC1)[NH+](C)C ZINC000161178220 350715172 /nfs/dbraw/zinc/71/51/72/350715172.db2.gz IETRXNQXFXNCDY-LBPRGKRZSA-N 2 2 257.378 0.165 10 70 CCIELP COC[C@H]([NH3+])C(=O)N[C@@H](c1[nH+]ccn1C)c1ccccc1 ZINC000159442589 350678387 /nfs/dbraw/zinc/67/83/87/350678387.db2.gz BPCHXZACJFCPFX-QWHCGFSZSA-N 2 2 288.351 0.599 10 70 CCIELP CS(=O)(=O)CC[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000161142944 525122910 /nfs/dbraw/zinc/12/29/10/525122910.db2.gz SRIYLKMPENRHRL-LBPRGKRZSA-N 2 2 283.397 0.860 10 70 CCIELP CS(=O)(=O)CC[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000161142944 525122921 /nfs/dbraw/zinc/12/29/21/525122921.db2.gz SRIYLKMPENRHRL-LBPRGKRZSA-N 2 2 283.397 0.860 10 70 CCIELP C[N@@H+]1CCO[C@@H](CNC(=O)CC[C@@H]([NH3+])c2ccccc2)C1 ZINC000217775136 351950858 /nfs/dbraw/zinc/95/08/58/351950858.db2.gz SCNQCPPHKBVGOD-LSDHHAIUSA-N 2 2 291.395 0.913 10 70 CCIELP C[N@H+]1CCO[C@@H](CNC(=O)CC[C@@H]([NH3+])c2ccccc2)C1 ZINC000217775136 351950863 /nfs/dbraw/zinc/95/08/63/351950863.db2.gz SCNQCPPHKBVGOD-LSDHHAIUSA-N 2 2 291.395 0.913 10 70 CCIELP CCC[C@@H](C(=O)N1CC[N@H+](CCOC)[C@H](C)C1)[NH+](C)C ZINC000160891312 350708052 /nfs/dbraw/zinc/70/80/52/350708052.db2.gz OGEDREAMZXZVGU-KGLIPLIRSA-N 2 2 285.432 0.896 10 70 CCIELP CCC[C@@H](C(=O)N1CC[N@@H+](CCOC)[C@H](C)C1)[NH+](C)C ZINC000160891312 350708055 /nfs/dbraw/zinc/70/80/55/350708055.db2.gz OGEDREAMZXZVGU-KGLIPLIRSA-N 2 2 285.432 0.896 10 70 CCIELP C[N@@H+]1CCO[C@H](CNC(=O)[C@@H]2[NH2+]CCc3ccccc32)C1 ZINC000217774416 389134901 /nfs/dbraw/zinc/13/49/01/389134901.db2.gz LORLWAJQRARTOM-UKRRQHHQSA-N 2 2 289.379 0.320 10 70 CCIELP C[N@H+]1CCO[C@H](CNC(=O)[C@@H]2[NH2+]CCc3ccccc32)C1 ZINC000217774416 389134905 /nfs/dbraw/zinc/13/49/05/389134905.db2.gz LORLWAJQRARTOM-UKRRQHHQSA-N 2 2 289.379 0.320 10 70 CCIELP CCC[C@H](C(=O)NCC(C)(C)[NH+]1CCOCC1)[NH+](C)C ZINC000161231807 350716012 /nfs/dbraw/zinc/71/60/12/350716012.db2.gz LSBMTQHNRBOTQS-CYBMUJFWSA-N 2 2 285.432 0.944 10 70 CCIELP C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H]2[NH2+]CCc3ccccc32)C1 ZINC000217774336 389135019 /nfs/dbraw/zinc/13/50/19/389135019.db2.gz LORLWAJQRARTOM-DZGCQCFKSA-N 2 2 289.379 0.320 10 70 CCIELP C[N@H+]1CCO[C@@H](CNC(=O)[C@@H]2[NH2+]CCc3ccccc32)C1 ZINC000217774336 389135023 /nfs/dbraw/zinc/13/50/23/389135023.db2.gz LORLWAJQRARTOM-DZGCQCFKSA-N 2 2 289.379 0.320 10 70 CCIELP CCC[C@H](C(=O)NCC[NH+]1CCOCC1)[NH+](C)C ZINC000161178331 290734131 /nfs/dbraw/zinc/73/41/31/290734131.db2.gz IETRXNQXFXNCDY-GFCCVEGCSA-N 2 2 257.378 0.165 10 70 CCIELP C[N@@H+]1CCO[C@H](CNC(=O)CC[C@@H]([NH3+])c2ccccc2)C1 ZINC000217775223 351950597 /nfs/dbraw/zinc/95/05/97/351950597.db2.gz SCNQCPPHKBVGOD-HUUCEWRRSA-N 2 2 291.395 0.913 10 70 CCIELP C[N@H+]1CCO[C@H](CNC(=O)CC[C@@H]([NH3+])c2ccccc2)C1 ZINC000217775223 351950600 /nfs/dbraw/zinc/95/06/00/351950600.db2.gz SCNQCPPHKBVGOD-HUUCEWRRSA-N 2 2 291.395 0.913 10 70 CCIELP COC[C@@H]([NH3+])C(=O)N[C@H](c1[nH+]ccn1C)c1ccccc1 ZINC000159442498 350679022 /nfs/dbraw/zinc/67/90/22/350679022.db2.gz BPCHXZACJFCPFX-OLZOCXBDSA-N 2 2 288.351 0.599 10 70 CCIELP CS(=O)(=O)CC[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000161142820 525122239 /nfs/dbraw/zinc/12/22/39/525122239.db2.gz SRIYLKMPENRHRL-GFCCVEGCSA-N 2 2 283.397 0.860 10 70 CCIELP CS(=O)(=O)CC[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000161142820 525122250 /nfs/dbraw/zinc/12/22/50/525122250.db2.gz SRIYLKMPENRHRL-GFCCVEGCSA-N 2 2 283.397 0.860 10 70 CCIELP