smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(N2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)n3CC(C)(C)C[NH+](C)C)CC2)cc[nH+]1 ZINC001290501773 1062295457 /nfs/dbraw/zinc/29/54/57/1062295457.db2.gz RSOUWYAOFRSJGT-UHFFFAOYSA-N 2 2 479.589 2.866 20 5 JFBDLP Cc1[nH+]ccn1CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001290515349 1062314993 /nfs/dbraw/zinc/31/49/93/1062314993.db2.gz XSJDVGCEORTRPW-KDURUIRLSA-N 2 2 482.589 2.994 20 5 JFBDLP Cc1[nH+]ccn1CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001290515349 1062315021 /nfs/dbraw/zinc/31/50/21/1062315021.db2.gz XSJDVGCEORTRPW-KDURUIRLSA-N 2 2 482.589 2.994 20 5 JFBDLP CC[NH+]1CCN(C[C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@H+](CC)[C@@H](C)C2)CC1 ZINC001296183500 1064328181 /nfs/dbraw/zinc/32/81/81/1064328181.db2.gz DOKMRKISJSDYLX-RTWAWAEBSA-N 2 2 484.649 2.657 20 5 JFBDLP CC[NH+]1CCN(C[C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@@H](C)C2)CC1 ZINC001296183500 1064328193 /nfs/dbraw/zinc/32/81/93/1064328193.db2.gz DOKMRKISJSDYLX-RTWAWAEBSA-N 2 2 484.649 2.657 20 5 JFBDLP C[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@@H+]1CCC[C@H](C)C1 ZINC001291106244 1063092933 /nfs/dbraw/zinc/09/29/33/1063092933.db2.gz UDSGXBPDOPIQMP-VQTJNVASSA-N 2 2 471.606 2.742 20 5 JFBDLP C[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@H+]1CCC[C@H](C)C1 ZINC001291106244 1063092958 /nfs/dbraw/zinc/09/29/58/1063092958.db2.gz UDSGXBPDOPIQMP-VQTJNVASSA-N 2 2 471.606 2.742 20 5 JFBDLP CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164664245 719356507 /nfs/dbraw/zinc/35/65/07/719356507.db2.gz NDQFHGCZVDJJIL-UHFFFAOYSA-N 2 2 474.569 2.766 20 5 JFBDLP CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164664245 719356508 /nfs/dbraw/zinc/35/65/08/719356508.db2.gz NDQFHGCZVDJJIL-UHFFFAOYSA-N 2 2 474.569 2.766 20 5 JFBDLP C[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@@H+]1CCC[C@@H](C)C1 ZINC001291106243 1063092362 /nfs/dbraw/zinc/09/23/62/1063092362.db2.gz UDSGXBPDOPIQMP-UXHICEINSA-N 2 2 471.606 2.742 20 5 JFBDLP C[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@H+]1CCC[C@@H](C)C1 ZINC001291106243 1063092383 /nfs/dbraw/zinc/09/23/83/1063092383.db2.gz UDSGXBPDOPIQMP-UXHICEINSA-N 2 2 471.606 2.742 20 5 JFBDLP C[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@@H+]1CCC[C@@H](C)C1 ZINC001291106245 1063092757 /nfs/dbraw/zinc/09/27/57/1063092757.db2.gz UDSGXBPDOPIQMP-WOJBJXKFSA-N 2 2 471.606 2.742 20 5 JFBDLP C[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@H+]1CCC[C@@H](C)C1 ZINC001291106245 1063092779 /nfs/dbraw/zinc/09/27/79/1063092779.db2.gz UDSGXBPDOPIQMP-WOJBJXKFSA-N 2 2 471.606 2.742 20 5 JFBDLP C[N@H+](CC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1)[C@@H]1CCC[C@H]1O ZINC001291599892 1064135107 /nfs/dbraw/zinc/13/51/07/1064135107.db2.gz ZOBSDGHLPGKLSK-NHCUHLMSSA-N 2 2 458.584 2.813 20 5 JFBDLP C[N@@H+](CC(=O)N1CC[NH+](Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1)[C@@H]1CCC[C@H]1O ZINC001291599892 1064135112 /nfs/dbraw/zinc/13/51/12/1064135112.db2.gz ZOBSDGHLPGKLSK-NHCUHLMSSA-N 2 2 458.584 2.813 20 5 JFBDLP CC[NH+]1CCN(C[C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@H+](CC)[C@H](C)C2)CC1 ZINC001296183498 1064328108 /nfs/dbraw/zinc/32/81/08/1064328108.db2.gz DOKMRKISJSDYLX-LEWJYISDSA-N 2 2 484.649 2.657 20 5 JFBDLP CC[NH+]1CCN(C[C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@H](C)C2)CC1 ZINC001296183498 1064328124 /nfs/dbraw/zinc/32/81/24/1064328124.db2.gz DOKMRKISJSDYLX-LEWJYISDSA-N 2 2 484.649 2.657 20 5 JFBDLP C[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@@H+]1CCC[C@H](C)C1 ZINC001291106242 1063091957 /nfs/dbraw/zinc/09/19/57/1063091957.db2.gz UDSGXBPDOPIQMP-PMACEKPBSA-N 2 2 471.606 2.742 20 5 JFBDLP C[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N(C)CC[NH+]1CCOCC1)[N@H+]1CCC[C@H](C)C1 ZINC001291106242 1063091979 /nfs/dbraw/zinc/09/19/79/1063091979.db2.gz UDSGXBPDOPIQMP-PMACEKPBSA-N 2 2 471.606 2.742 20 5 JFBDLP CC[NH+]1CCN(C[C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@H+](CC)[C@H](C)C2)CC1 ZINC001296183499 1064328273 /nfs/dbraw/zinc/32/82/73/1064328273.db2.gz DOKMRKISJSDYLX-NHCUHLMSSA-N 2 2 484.649 2.657 20 5 JFBDLP CC[NH+]1CCN(C[C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@H](C)C2)CC1 ZINC001296183499 1064328283 /nfs/dbraw/zinc/32/82/83/1064328283.db2.gz DOKMRKISJSDYLX-NHCUHLMSSA-N 2 2 484.649 2.657 20 5 JFBDLP CC[NH+]1CCN(C[C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@H+](CC)[C@@H](C)C2)CC1 ZINC001296183501 1064328509 /nfs/dbraw/zinc/32/85/09/1064328509.db2.gz DOKMRKISJSDYLX-SFTDATJTSA-N 2 2 484.649 2.657 20 5 JFBDLP CC[NH+]1CCN(C[C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@@H](C)C2)CC1 ZINC001296183501 1064328526 /nfs/dbraw/zinc/32/85/26/1064328526.db2.gz DOKMRKISJSDYLX-SFTDATJTSA-N 2 2 484.649 2.657 20 5 JFBDLP