smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C(=O)Cc1ccc(Cl)c(Cl)c1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1	ZINC000026575184	563033542	/nfs/dbraw/zinc/03/35/42/563033542.db2.gz	OCZACIDLYORNMN-GOSISDBHSA-N	0	3	436.339	4.740	1	5		IJBFHN
O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)cc1	ZINC000028961968	563070831	/nfs/dbraw/zinc/07/08/31/563070831.db2.gz	BNNXTUGRDIUUBD-AREMUKBSSA-N	0	3	442.519	4.783	1	5		IJBFHN
CCCNC(=O)OCc1ccc(NCCN(CC)CC)c2c(=O)c3ccccc3sc12	ZINC000005486920	562943895	/nfs/dbraw/zinc/94/38/95/562943895.db2.gz	JFGQGQIBGFGFFN-UHFFFAOYSA-N	0	3	441.597	4.805	1	5		IJBFHN
COc1ccc2c(CN3CCN(c4ccc(O)cc4)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000028706246	563062014	/nfs/dbraw/zinc/06/20/14/563062014.db2.gz	WKEPHTPTBFHLRU-UHFFFAOYSA-N	0	3	442.515	4.758	1	5		IJBFHN
CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cccc3Cl)s2)CC1	ZINC000095576732	563186004	/nfs/dbraw/zinc/18/60/04/563186004.db2.gz	DSKVXMHNKGVAOI-UHFFFAOYSA-N	0	3	446.381	4.938	1	5		IJBFHN
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc([N+](=O)[O-])cc3)ccc2n1	ZINC000013835525	563012136	/nfs/dbraw/zinc/01/21/36/563012136.db2.gz	BDDMAWARYNEZHN-UHFFFAOYSA-N	0	3	428.448	4.865	1	5		IJBFHN
CN(C)CCOc1ccc2c(c1)[nH]c1c2c2c(c3cc4ccccc4cc13)C(=O)N(C)C2=O	ZINC000028523868	563056372	/nfs/dbraw/zinc/05/63/72/563056372.db2.gz	RMCMNPCTNMIDKA-UHFFFAOYSA-N	0	3	437.499	4.794	1	5		IJBFHN
C[NH+](C)CCCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)[N-]C3=O	ZINC000013488704	562989802	/nfs/dbraw/zinc/98/98/02/562989802.db2.gz	SYGPREKUYLVDNP-UHFFFAOYSA-N	0	3	436.515	4.721	1	5		IJBFHN
O=[N+]([O-])c1cc2c(cc1CCc1sc([N-]c3ccccc3)n[n+]1-c1ccccc1)OCO2	ZINC000029063514	563073802	/nfs/dbraw/zinc/07/38/02/563073802.db2.gz	RKBLKTJPQJJJJX-UHFFFAOYSA-N	0	3	447.496	4.586	1	5		IJBFHN
CCCC(=O)Oc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CCN(CC)CC)[nH]c4c2c1	ZINC000027525093	563043192	/nfs/dbraw/zinc/04/31/92/563043192.db2.gz	KGOILRBDUYZGIH-UHFFFAOYSA-N	0	3	437.500	4.626	1	5		IJBFHN
O=[N+]([O-])c1cc2c(cc1/C=C/c1sc([N-]c3ccccc3)n[n+]1-c1ccccc1)OCO2	ZINC000029063834	563073810	/nfs/dbraw/zinc/07/38/10/563073810.db2.gz	QJUWCSHUEWODQF-VAWYXSNFSA-N	0	3	445.480	4.971	1	5		IJBFHN
O=C1[N-]C(=O)c2c1c1c3ccc(C[NH+]4CCCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945588	563015398	/nfs/dbraw/zinc/01/53/98/563015398.db2.gz	FPGWTAMFFQEERZ-UHFFFAOYSA-N	0	3	448.526	4.855	1	5		IJBFHN
O=C(Nc1cccc(OC2CCN(Cc3ccccc3)CC2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000045167133	563122311	/nfs/dbraw/zinc/12/23/11/563122311.db2.gz	FWURIQYVLUPHHI-UHFFFAOYSA-N	0	3	431.492	4.891	1	5		IJBFHN
Cc1ccc([N+](=O)[O-])c(N2CCN(CCCNc3ccnc4cc(Cl)ccc43)CC2)c1	ZINC000064560378	563156295	/nfs/dbraw/zinc/15/62/95/563156295.db2.gz	XLZYUHMZKUIYSO-UHFFFAOYSA-N	0	3	439.947	4.729	1	5		IJBFHN
COc1cc2ccc3c4cc(OC)c(OC)cc4c(NCCN(C)C)nc3c2cc1OC	ZINC000013600450	562996750	/nfs/dbraw/zinc/99/67/50/562996750.db2.gz	KYQCARMOODQZHT-UHFFFAOYSA-N	0	3	435.524	4.549	1	5		IJBFHN
O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCN(Cc5ccccc5)CC4)cc3)C2)cc1	ZINC000028961972	563070821	/nfs/dbraw/zinc/07/08/21/563070821.db2.gz	BNNXTUGRDIUUBD-SANMLTNESA-N	0	3	442.519	4.783	1	5		IJBFHN