smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CCO[C@@H]2CCN(C(=O)c3cc([O-])cc([N+](=O)[O-])c3)C[C@H]21 ZINC000284428067 131080055 /nfs/dbraw/zinc/08/00/55/131080055.db2.gz FKHLKRYKOCWVDB-ZIAGYGMSSA-N -1 0 321.333 0.846 10 5 DCBERM C[C@H]1CN(C(=O)c2ccc([N+](=O)[O-])cc2[O-])CCS1(=O)=O ZINC000274753173 395973782 /nfs/dbraw/zinc/97/37/82/395973782.db2.gz VPVZBRTWFLFLSB-QMMMGPOBSA-N -1 0 314.319 0.560 10 5 DCBERM CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)Cc2cccc([N+](=O)[O-])c2)C1 ZINC000262091057 158772692 /nfs/dbraw/zinc/77/26/92/158772692.db2.gz HZEUMZVOFSAKBE-RYUDHWBXSA-N -1 0 308.290 0.838 10 5 DCBERM CN1CCO[C@H]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])C[C@H]21 ZINC000284382010 290112987 /nfs/dbraw/zinc/11/29/87/290112987.db2.gz ASWSTTIFZDQPHI-OCCSQVGLSA-N -1 0 321.333 0.846 10 5 DCBERM CO[C@H]1C[C@H](CC(=O)[O-])N(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1 ZINC000262866376 662593059 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0.953 10 5 DCBERM CCN(CCO)c1nn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)[O-] ZINC000256048697 396033677 /nfs/dbraw/zinc/03/36/77/396033677.db2.gz VNOWMQIAPBCONK-UHFFFAOYSA-N -1 0 321.293 0.692 10 5 DCBERM O=C(c1cc([O-])cc([N+](=O)[O-])c1)N1CC[C@]2(CNC(=O)C2)C1 ZINC000279355146 396168219 /nfs/dbraw/zinc/16/82/19/396168219.db2.gz CHOAUYVPXZIMEY-AWEZNQCLSA-N -1 0 305.290 0.653 10 5 DCBERM COC(=O)c1cc(NC[C@](C)(O)C(=O)[O-])cc(C)c1[N+](=O)[O-] ZINC000263555428 396220951 /nfs/dbraw/zinc/22/09/51/396220951.db2.gz NXUAJOWLUCTNLH-ZDUSSCGKSA-N -1 0 312.278 0.937 10 5 DCBERM CO[C@H]1C[C@H](CC(=O)[O-])N(C(=O)c2cccc([N+](=O)[O-])c2N)C1 ZINC000262876667 158846228 /nfs/dbraw/zinc/84/62/28/158846228.db2.gz BLDZKOGHHIMNBT-BDAKNGLRSA-N -1 0 323.305 0.881 10 5 DCBERM CN1CCO[C@H]2CCN(C(=O)c3cccc([O-])c3[N+](=O)[O-])C[C@H]21 ZINC000286442538 290113320 /nfs/dbraw/zinc/11/33/20/290113320.db2.gz QGQDASZMCJTHQG-YPMHNXCESA-N -1 0 321.333 0.846 10 5 DCBERM CN(C)C(=O)[C@H]1CCCN1C(=O)c1cccc([N+](=O)[O-])c1[O-] 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FMSCKUPVUZJXAQ-GFCCVEGCSA-N -1 0 322.273 0.862 10 5 DCBERM O=C([O-])C[C@H]1COCCN1C(=O)c1csc([N+](=O)[O-])c1 ZINC000129379765 158288939 /nfs/dbraw/zinc/28/89/39/158288939.db2.gz OZPBPPWZWWOHCS-QMMMGPOBSA-N -1 0 300.292 0.972 10 5 DCBERM C[C@@H](CNC(=O)c1cc([N+](=O)[O-])ccc1[O-])N1CCOCC1 ZINC000194745635 287062037 /nfs/dbraw/zinc/06/20/37/287062037.db2.gz ZBKLTECIOUMVOL-JTQLQIEISA-N -1 0 309.322 0.751 10 5 DCBERM C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2[O-])CCN1CCO ZINC000187274565 416261247 /nfs/dbraw/zinc/26/12/47/416261247.db2.gz LZBRZSHWVSPGJS-SNVBAGLBSA-N -1 0 309.322 0.439 10 5 DCBERM CCOC(=O)[C@H](C)NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000049375784 1171689050 /nfs/dbraw/zinc/68/90/50/1171689050.db2.gz OAYLTSONVRULQM-ZETCQYMHSA-N -1 0 318.307 0.530 10 5 DCBERM CC[S@@](=O)CCNS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000133548620 1177529753 /nfs/dbraw/zinc/52/97/53/1177529753.db2.gz GKAJZTFYEMDDGL-IBGZPJMESA-N -1 0 322.364 0.347 10 5 DCBERM C[C@@H](CS(C)(=O)=O)NC(=O)c1cc([O-])ccc1[N+](=O)[O-] ZINC000217315789 395838388 /nfs/dbraw/zinc/83/83/88/395838388.db2.gz VJEFCRPXWDWDIB-ZETCQYMHSA-N -1 0 302.308 0.463 10 5 DCBERM CC(=O)N1CC[C@H](CNC(=O)c2ccc([N+](=O)[O-])c([O-])c2)C1 ZINC000560591754 396621112 /nfs/dbraw/zinc/62/11/12/396621112.db2.gz ILYPLOBXOKXTTA-SNVBAGLBSA-N -1 0 307.306 0.899 10 5 DCBERM CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2cccc([N+](=O)[O-])c2N)C1 ZINC000262134315 158777039 /nfs/dbraw/zinc/77/70/39/158777039.db2.gz KXJPNVFEQXMXEF-XCBNKYQSSA-N -1 0 309.278 0.491 10 5 DCBERM O=C([O-])CC1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000398243513 337309478 /nfs/dbraw/zinc/30/94/78/337309478.db2.gz GVNPJBHPEZTDSP-UHFFFAOYSA-N -1 0 300.292 0.880 10 5 DCBERM CN1CCO[C@@H]2CN(C(=O)c3ccc([N+](=O)[O-])cc3[O-])C[C@@H]21 ZINC000159447946 523942730 /nfs/dbraw/zinc/94/27/30/523942730.db2.gz ZIJAKRVHLYUTIR-WCQYABFASA-N -1 0 307.306 0.455 10 5 DCBERM O=C(NC1CN(C(=O)c2cccc([N+](=O)[O-])c2[O-])C1)C1CC1 ZINC000189364482 527542293 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Cn1cc([N+](=O)[O-])c(C(=O)N2CCSC[C@H]2CC(=O)[O-])n1 ZINC000263293931 416337548 /nfs/dbraw/zinc/33/75/48/416337548.db2.gz RWGMEXJXQKEGTH-SSDOTTSWSA-N -1 0 314.323 0.361 10 5 DCBERM C[C@@H]1CCNC(=O)[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000195480458 416326659 /nfs/dbraw/zinc/32/66/59/416326659.db2.gz ZQALXSFLXZTTEK-MUWHJKNJSA-N -1 0 319.364 0.459 10 5 DCBERM C[C@H]1CCNC(=O)[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000195480455 416326680 /nfs/dbraw/zinc/32/66/80/416326680.db2.gz ZQALXSFLXZTTEK-IMTBSYHQSA-N -1 0 319.364 0.459 10 5 DCBERM O=C(NC[C@@H]1CN(C2CC2)CCO1)c1ccc([N+](=O)[O-])cc1[O-] ZINC000157929961 526551276 /nfs/dbraw/zinc/55/12/76/526551276.db2.gz SQYIIUHTAOZTCQ-GFCCVEGCSA-N -1 0 321.333 0.893 10 5 DCBERM O=C(NC1CN(C(=O)c2ccc([N+](=O)[O-])cc2[O-])C1)C1CC1 ZINC000189493375 527541380 /nfs/dbraw/zinc/54/13/80/527541380.db2.gz KGMSOWJEDNJVGQ-UHFFFAOYSA-N -1 0 305.290 0.651 10 5 DCBERM O=C(NC1CN(C(=O)c2ccc([O-])c([N+](=O)[O-])c2)C1)C1CC1 ZINC000189437763 527542432 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