smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(CN2CCC(c3cc(-c4cccc(C(F)(F)F)c4)n[nH]3)CC2)cc1	ZINC000004397292	556416122	/nfs/dbraw/zinc/41/61/22/556416122.db2.gz	VASFOCINEBSQMW-UHFFFAOYSA-N	0	3	430.430	5.383	50	5		IKBAHN
COc1ccc([C@@H]2NCCc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000008964475	569491286	/nfs/dbraw/zinc/49/12/86/569491286.db2.gz	BAOFMJAIZRMJEG-VWLOTQADSA-N	0	3	443.503	5.207	50	5	biogenic	IKBAHN
COc1ccc([C@H]2NCCc3c4ccccc4[nH]c32)cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000008964474	569491296	/nfs/dbraw/zinc/49/12/96/569491296.db2.gz	BAOFMJAIZRMJEG-RUZDIDTESA-N	0	3	443.503	5.207	50	5	biogenic	IKBAHN
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21	ZINC000012619459	526797254	/nfs/dbraw/zinc/79/72/54/526797254.db2.gz	CYEKNJZMUKWCPH-KEZOAJOQSA-N	0	3	430.891	5.236	50	5		IKBAHN
FC(F)(F)c1cccc(N2CCN(Cc3ccc4ccc5cccc6ccc3c4c56)CC2)c1	ZINC000019634897	556834613	/nfs/dbraw/zinc/83/46/13/556834613.db2.gz	PAMPGDFBPJHCFR-UHFFFAOYSA-N	0	3	444.500	6.925	50	5		IKBAHN
CC(C)CN(Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc([N+](=O)[O-])cc1	ZINC000035844668	519718604	/nfs/dbraw/zinc/71/86/04/519718604.db2.gz	NJJYONFPFZAGPK-UHFFFAOYSA-N	0	3	445.485	6.122	50	5		IKBAHN
O=[N+]([O-])c1cccc(-c2cc(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)[nH]n2)c1	ZINC000012338610	527381663	/nfs/dbraw/zinc/38/16/63/527381663.db2.gz	FTVXMNXAKJTSDN-UHFFFAOYSA-N	0	3	430.430	5.383	50	5		IKBAHN
c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4c4ccccc43)CC2)cc1	ZINC000019706736	556865180	/nfs/dbraw/zinc/86/51/80/556865180.db2.gz	DSRQZCAODMCVLA-UHFFFAOYSA-N	0	3	429.567	6.300	50	5		IKBAHN
O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1	ZINC000008455205	562949472	/nfs/dbraw/zinc/94/94/72/562949472.db2.gz	GQNXDBITPRXWIT-UHFFFAOYSA-N	0	3	435.480	5.005	50	5		IKBAHN
O=[N+]([O-])c1ccc(N2CCN(Cc3c4ccccc4c(Cl)c4ccccc43)CC2)cc1	ZINC000016662895	556621210	/nfs/dbraw/zinc/62/12/10/556621210.db2.gz	XHHGTIUAEGOVAM-UHFFFAOYSA-N	0	3	431.923	5.877	50	5		IKBAHN
Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3C2c2ccccc2F)no1	ZINC000013571926	556522576	/nfs/dbraw/zinc/52/25/76/556522576.db2.gz	CZQDWZSKJKIQSE-NRFANRHFSA-N	0	3	426.403	5.132	50	5		IKBAHN
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21	ZINC000033735150	556628470	/nfs/dbraw/zinc/62/84/70/556628470.db2.gz	CYEKNJZMUKWCPH-YCAMKHIRSA-N	0	3	430.891	5.236	50	5		IKBAHN
O=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)c(CN1CCCCC1)n2Cc1ccccc1	ZINC000007029929	569121109	/nfs/dbraw/zinc/12/11/09/569121109.db2.gz	OECFMXUWABEUHU-UHFFFAOYSA-N	0	3	425.532	6.251	50	5		IKBAHN
O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21	ZINC000012619450	526796947	/nfs/dbraw/zinc/79/69/47/526796947.db2.gz	CYEKNJZMUKWCPH-KIHHCIJBSA-N	0	3	430.891	5.236	50	5		IKBAHN
CCN(CC)CCn1c(/C=C/c2ccc(Cl)cc2)nc2cc3ccccc3cc2c1=O	ZINC000004006139	555952441	/nfs/dbraw/zinc/95/24/41/555952441.db2.gz	OVUKCALCMRIXMU-SDNWHVSQSA-N	0	3	431.967	5.715	50	5		IKBAHN
Cc1cc(N2C(=O)c3oc4c5ccccc5ccc4c(=O)c3C2c2ccccc2F)no1	ZINC000009187600	556250877	/nfs/dbraw/zinc/25/08/77/556250877.db2.gz	CZQDWZSKJKIQSE-OAQYLSRUSA-N	0	3	426.403	5.132	50	5		IKBAHN
CCN1CCN(c2ccc(NCc3cc(=O)oc4ccc5ccccc5c34)cc2C)CC1	ZINC000057878629	569442294	/nfs/dbraw/zinc/44/22/94/569442294.db2.gz	PJHTVZSVCOYSGB-UHFFFAOYSA-N	0	3	427.548	5.009	50	5		IKBAHN
Cc1c2c(cc3c4ccccc4c(=O)oc13)CN(C1CCN(Cc3ccccc3)CC1)CO2	ZINC000009130569	569506072	/nfs/dbraw/zinc/50/60/72/569506072.db2.gz	QAMDTIOJGCJHGW-UHFFFAOYSA-N	0	3	440.543	5.071	50	5		IKBAHN