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@H]1CN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CCN1C[C@H](C)O ZINC000245698690 178375747 /nfs/dbraw/zinc/37/57/47/178375747.db2.gz CRVCXLRCYBJKER-ZFWWWQNUSA-N 0 3 367.446 1.889 10 5 FDBEHN Cc1c(NC(=O)CCN2CCO[C@H](CN(C)C)C2)cccc1[N+](=O)[O-] ZINC000155276919 173532605 /nfs/dbraw/zinc/53/26/05/173532605.db2.gz IGNNVYBAKMQQPA-CQSZACIVSA-N 0 3 350.419 1.494 10 5 FDBEHN CCN1CCC[C@@H]1CN(C)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21 ZINC000175543514 174012066 /nfs/dbraw/zinc/01/20/66/174012066.db2.gz XOXYYKKDGSJWFC-CYBMUJFWSA-N 0 3 362.386 1.445 10 5 FDBEHN CC(C)N1C[C@H](NS(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C1 ZINC000180044676 258361213 /nfs/dbraw/zinc/36/12/13/258361213.db2.gz ZQLYGFJLRWCUDM-BBRMVZONSA-N 0 3 355.460 1.785 10 5 FDBEHN CN(C)C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2Br)CCO1 ZINC000123036476 524665358 /nfs/dbraw/zinc/66/53/58/524665358.db2.gz 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CC[C@@H]1CN(C[C@H](O)COc2cccc([N+](=O)[O-])c2)CCN1C[C@H](C)O ZINC000247768606 537148643 /nfs/dbraw/zinc/14/86/43/537148643.db2.gz OMBXZQLVVDXDJS-UXLLHSPISA-N 0 3 367.446 1.112 10 5 FDBEHN CC[C@@H]1CN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CCN1C[C@H](C)O ZINC000248372777 537174503 /nfs/dbraw/zinc/17/45/03/537174503.db2.gz CLVDLQKXMRZUNI-ARFHVFGLSA-N 0 3 367.446 1.112 10 5 FDBEHN NS(=O)(=O)c1ccc(NC[C@@H]2NCCc3ccccc32)c([N+](=O)[O-])c1 ZINC000262208709 178694475 /nfs/dbraw/zinc/69/44/75/178694475.db2.gz LJYWEXSEVBFZPI-HNNXBMFYSA-N 0 3 362.411 1.541 10 5 FDBEHN CN(CCn1cc([N+](=O)[O-])ccc1=O)[C@H]1CCCN(c2cccnn2)C1 ZINC000131794220 173213392 /nfs/dbraw/zinc/21/33/92/173213392.db2.gz NGXBXGFVFRJGFG-AWEZNQCLSA-N 0 3 358.402 1.147 10 5 FDBEHN Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N[C@@H](CC(C)C)CN(C)C ZINC000121847227 524382011 /nfs/dbraw/zinc/38/20/11/524382011.db2.gz DNAMXSGZPJPERZ-ZDUSSCGKSA-N 0 3 350.419 1.934 10 5 FDBEHN CCN1CCC[C@H]1CN(C)S(=O)(=O)CCc1ccc([N+](=O)[O-])cc1 ZINC000180077559 525661901 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