smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2C[C@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1 ZINC000159980883 197378087 /nfs/dbraw/zinc/37/80/87/197378087.db2.gz ZUKMKDPDVVHYRZ-JGGQBBKZSA-N 0 3 304.434 2.773 50 70 DFIAHN COc1ccc([C@@H]2C[C@@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1 ZINC000159980754 197377482 /nfs/dbraw/zinc/37/74/82/197377482.db2.gz ZUKMKDPDVVHYRZ-XNRPHZJLSA-N 0 3 304.434 2.773 50 70 DFIAHN CNCC(=O)N[C@@H](c1ccccc1Cl)c1ccccc1OC ZINC000160810456 425996382 /nfs/dbraw/zinc/99/63/82/425996382.db2.gz JZQCOBFUULRVEN-KRWDZBQOSA-N 0 3 318.804 2.774 50 70 DFIAHN CC(C)c1nccn1[C@@H](C)C(=O)NCc1cc(C(C)(C)C)[nH]n1 ZINC000218189251 426566605 /nfs/dbraw/zinc/56/66/05/426566605.db2.gz GETHIOLAKZQCPY-LBPRGKRZSA-N 0 3 317.437 2.905 50 70 DFIAHN CC(C)c1nccn1[C@H](C)C(=O)NCc1cc(C(C)(C)C)[nH]n1 ZINC000218189333 426564476 /nfs/dbraw/zinc/56/44/76/426564476.db2.gz GETHIOLAKZQCPY-GFCCVEGCSA-N 0 3 317.437 2.905 50 70 DFIAHN COc1ccc(C(=O)N2CC[C@@H](N3CCCCC3)C2)c(F)c1F ZINC000218081544 426564786 /nfs/dbraw/zinc/56/47/86/426564786.db2.gz ZCNXOPOYGBODTM-GFCCVEGCSA-N 0 3 324.371 2.674 50 70 DFIAHN CN1CC[C@H]2CC[C@@H](C1)N2C(=O)CCCOCc1ccccc1 ZINC000218211234 426565642 /nfs/dbraw/zinc/56/56/42/426565642.db2.gz LMIMJJXQUMANPV-MSOLQXFVSA-N 0 3 316.445 2.679 50 70 DFIAHN COc1ccc(C(=O)N2CC[C@H](N3CCCCC3)C2)c(F)c1F ZINC000218081629 426566318 /nfs/dbraw/zinc/56/63/18/426566318.db2.gz ZCNXOPOYGBODTM-LBPRGKRZSA-N 0 3 324.371 2.674 50 70 DFIAHN CNCC(=O)N[C@H](c1ccccc1Cl)c1ccccc1OC ZINC000160810312 197441330 /nfs/dbraw/zinc/44/13/30/197441330.db2.gz JZQCOBFUULRVEN-QGZVFWFLSA-N 0 3 318.804 2.774 50 70 DFIAHN COc1ccc([C@H]2C[C@@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1 ZINC000159980506 197378092 /nfs/dbraw/zinc/37/80/92/197378092.db2.gz ZUKMKDPDVVHYRZ-IVMMDQJWSA-N 0 3 304.434 2.773 50 70 DFIAHN O=[N+]([O-])c1ccccc1CN1CC[C@H](CNc2ccccn2)C1 ZINC000160903813 426000062 /nfs/dbraw/zinc/00/00/62/426000062.db2.gz HTDZSJPFZBFULJ-CQSZACIVSA-N 0 3 312.373 2.924 50 70 DFIAHN Cc1nn(C)c(C)c1CN1CC[C@@H](CNc2cccc(C)n2)C1 ZINC000160915188 426001785 /nfs/dbraw/zinc/00/17/85/426001785.db2.gz KUUHPCBXHZRCTK-INIZCTEOSA-N 0 3 313.449 2.674 50 70 DFIAHN CCc1ccc(CN(C)C(=O)CN2CCCCCCC2)nc1 ZINC000218280298 426568724 /nfs/dbraw/zinc/56/87/24/426568724.db2.gz ZCCQIUZQFHSZRS-UHFFFAOYSA-N 0 3 303.450 2.869 50 70 DFIAHN Cn1cccc1C(=O)NC[C@H](c1ccccc1)N1CCCCC1 ZINC000217339455 274896334 /nfs/dbraw/zinc/89/63/34/274896334.db2.gz OAGJJWMBRSMTOB-GOSISDBHSA-N 0 3 311.429 2.982 50 70 DFIAHN Cc1sc2ccccc2c1CN1CCN(C)[C@@H](CCO)C1 ZINC000217592082 542877371 /nfs/dbraw/zinc/87/73/71/542877371.db2.gz CFWOXLYCBKFZKD-AWEZNQCLSA-N 0 3 304.459 2.708 50 70 DFIAHN COc1ccc(-c2nc3c([nH]2)CN(CCCSC)CC3)cn1 ZINC000218674030 542878905 /nfs/dbraw/zinc/87/89/05/542878905.db2.gz RHDFHGWEVUILSZ-UHFFFAOYSA-N 0 3 318.446 2.592 50 70 DFIAHN O=[N+]([O-])c1ccccc1CN1CC[C@@H](CNc2ccccn2)C1 ZINC000160903967 426000503 /nfs/dbraw/zinc/00/05/03/426000503.db2.gz HTDZSJPFZBFULJ-AWEZNQCLSA-N 0 3 312.373 2.924 50 70 DFIAHN O=c1cc([C@H]2C[C@@H]([NH2+]C3CCCCC3)C2)nc(N2CCCC2)[n-]1 ZINC000218364661 426567328 /nfs/dbraw/zinc/56/73/28/426567328.db2.gz CUBUEGSCRWGIBC-CTYIDZIISA-N 0 3 316.449 2.538 50 70 DFIAHN Cc1nn(C)c(C)c1CN1CC[C@H](CNc2cccc(C)n2)C1 ZINC000160915282 426001384 /nfs/dbraw/zinc/00/13/84/426001384.db2.gz KUUHPCBXHZRCTK-MRXNPFEDSA-N 0 3 313.449 2.674 50 70 DFIAHN COc1ccc([C@H]2C[C@H](C)N(C(=O)[C@@H](N)C(C)(C)C)C2)cc1 ZINC000159980629 197377562 /nfs/dbraw/zinc/37/75/62/197377562.db2.gz ZUKMKDPDVVHYRZ-DUVNUKRYSA-N 0 3 304.434 2.773 50 70 DFIAHN O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@@H](NCc2ccco2)C1 ZINC000161215562 398975723 /nfs/dbraw/zinc/97/57/23/398975723.db2.gz FKFGIALNUIQCSV-ZIAGYGMSSA-N 0 3 324.380 2.977 50 70 DFIAHN O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H](NCc2ccco2)C1 ZINC000161215439 398975700 /nfs/dbraw/zinc/97/57/00/398975700.db2.gz FKFGIALNUIQCSV-KBPBESRZSA-N 0 3 324.380 2.977 50 70 DFIAHN O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@@H](NCc2ccco2)C1 ZINC000161215690 398975871 /nfs/dbraw/zinc/97/58/71/398975871.db2.gz FKFGIALNUIQCSV-KGLIPLIRSA-N 0 3 324.380 2.977 50 70 DFIAHN Cc1ccc(C(=O)N2CCCC[C@@H]2C[NH+]2CCCC2)c([O-])c1 ZINC000217560870 542877183 /nfs/dbraw/zinc/87/71/83/542877183.db2.gz NEHMUTTUJSYHRX-OAHLLOKOSA-N 0 3 302.418 2.791 50 70 DFIAHN Cn1cccc1C(=O)NC[C@@H](c1ccccc1)N1CCCCC1 ZINC000217339381 542877347 /nfs/dbraw/zinc/87/73/47/542877347.db2.gz OAGJJWMBRSMTOB-SFHVURJKSA-N 0 3 311.429 2.982 50 70 DFIAHN Cc1ccc(C(=O)N2CCCC[C@H]2C[NH+]2CCCC2)c([O-])c1 ZINC000217560957 542877417 /nfs/dbraw/zinc/87/74/17/542877417.db2.gz NEHMUTTUJSYHRX-HNNXBMFYSA-N 0 3 302.418 2.791 50 70 DFIAHN Cc1[nH]nc(CN2CCN(C)[C@@H](c3ccccc3)C2)c1Cl ZINC000217145365 563713038 /nfs/dbraw/zinc/71/30/38/563713038.db2.gz LGAXCYOZSCJNQM-OAHLLOKOSA-N 0 3 304.825 2.860 50 70 DFIAHN O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H](NCc2ccco2)C1 ZINC000161215316 398975764 /nfs/dbraw/zinc/97/57/64/398975764.db2.gz FKFGIALNUIQCSV-UONOGXRCSA-N 0 3 324.380 2.977 50 70 DFIAHN Cc1cccc2[nH]c(CN(C)C(=O)CN3CCCCCC3)nc21 ZINC000218122020 426566532 /nfs/dbraw/zinc/56/65/32/426566532.db2.gz ZOFSSAUSQIMZQY-UHFFFAOYSA-N 0 3 314.433 2.706 50 70 DFIAHN Cc1cccc2nc(CN(C)C(=O)CN3CCCCCC3)[nH]c21 ZINC000218122020 426566534 /nfs/dbraw/zinc/56/65/34/426566534.db2.gz ZOFSSAUSQIMZQY-UHFFFAOYSA-N 0 3 314.433 2.706 50 70 DFIAHN O=c1occ(CN2CCCCC2)c([O-])c1C[NH+]1CCCCCC1 ZINC000218506209 426567811 /nfs/dbraw/zinc/56/78/11/426567811.db2.gz ISUFHKJJRWJRTR-UHFFFAOYSA-N 0 3 320.433 2.707 50 70 DFIAHN