smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)CCOC(=O)c1ccc(C)c(OCc2ccccc2)c1[N+](=O)[O-]	ZINC000001873308	570437987	/nfs/dbraw/zinc/43/79/87/570437987.db2.gz	VFNZKSGJFPRMTN-UHFFFAOYSA-N	0	3	386.448	3.981	40	5		GHBBHN
CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OC	ZINC000006870215	570652877	/nfs/dbraw/zinc/65/28/77/570652877.db2.gz	LWPJZRCWRXXPRL-UHFFFAOYSA-N	0	3	379.844	3.857	40	5		GHBBHN
CCN1CCN(c2ccc(-n3c(C)nc4cc5ccccc5cc4c3=O)cc2)CC1	ZINC000005005705	204102800	/nfs/dbraw/zinc/10/28/00/204102800.db2.gz	PKDAHXXNEJMFGT-UHFFFAOYSA-N	0	3	398.510	3.989	40	5		GHBBHN
CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1	ZINC000006517648	204182171	/nfs/dbraw/zinc/18/21/71/204182171.db2.gz	NPEUEEHCTRQKMI-UHFFFAOYSA-N	0	3	388.855	3.642	40	5		GHBBHN
COc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1	ZINC000007275948	230855511	/nfs/dbraw/zinc/85/55/11/230855511.db2.gz	WNZWQDWCQJWUJT-UHFFFAOYSA-N	0	3	380.242	3.568	40	5		GHBBHN
COC(=O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3)o2)cc1	ZINC000006871753	570661525	/nfs/dbraw/zinc/66/15/25/570661525.db2.gz	SZVKYBJZSKOWLG-UHFFFAOYSA-N	0	3	395.415	3.843	40	5		GHBBHN
CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4ccccc4[N+](=O)[O-])C3)o2)cc1	ZINC000049170248	560084520	/nfs/dbraw/zinc/08/45/20/560084520.db2.gz	AXMOYUYZZXVQHE-KRWDZBQOSA-N	0	3	393.447	3.700	40	5	biogenic,in-vitro	GHBBHN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038856349	900630354	/nfs/dbraw/zinc/63/03/54/900630354.db2.gz	ONJYWDVKVDBQGK-OAHLLOKOSA-N	0	3	387.411	3.593	40	5		GHBBHN
CCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000006870201	570652874	/nfs/dbraw/zinc/65/28/74/570652874.db2.gz	ISAYZAUAZDNDIM-UHFFFAOYSA-N	0	3	379.844	3.857	40	5		GHBBHN
O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1	ZINC000002119032	206291934	/nfs/dbraw/zinc/29/19/34/206291934.db2.gz	MPANFRBATGWFFA-WBVHZDCISA-N	0	3	391.427	3.636	40	5		GHBBHN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038856352	900630708	/nfs/dbraw/zinc/63/07/08/900630708.db2.gz	ONJYWDVKVDBQGK-HNNXBMFYSA-N	0	3	387.411	3.593	40	5		GHBBHN
O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl	ZINC000020154240	207180769	/nfs/dbraw/zinc/18/07/69/207180769.db2.gz	PCZYXZBKZNVMPW-UHFFFAOYSA-N	0	3	395.246	3.564	40	5		GHBBHN
CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1	ZINC000020154218	207180796	/nfs/dbraw/zinc/18/07/96/207180796.db2.gz	LOXZVTHRTRJZCP-UHFFFAOYSA-N	0	3	382.464	3.554	40	5		GHBBHN
O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC(N2CCc3ccccc3C2)CC1	ZINC000408609755	231078384	/nfs/dbraw/zinc/07/83/84/231078384.db2.gz	OQGQNZFELDHTRI-UHFFFAOYSA-N	0	3	399.878	3.911	40	5		GHBBHN
CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1	ZINC000006517653	570463310	/nfs/dbraw/zinc/46/33/10/570463310.db2.gz	IKWHKXATWGVHOV-UHFFFAOYSA-N	0	3	388.855	3.642	40	5		GHBBHN
CCOc1c(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cccc1OC	ZINC000008253465	856083414	/nfs/dbraw/zinc/08/34/14/856083414.db2.gz	DWKXWMARPMFTCX-UHFFFAOYSA-N	0	3	379.844	3.857	40	5		GHBBHN
CCCOc1ccc(Br)cc1C=Cc1nc(O)c([N+](=O)[O-])c(O)n1	ZINC000409349150	528643857	/nfs/dbraw/zinc/64/38/57/528643857.db2.gz	VDOSPVSYGBWCBN-UTCJRWHESA-N	0	3	396.197	3.518	40	5		GHBBHN
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCC(N2CCc3ccccc3C2)CC1	ZINC000408610005	534703177	/nfs/dbraw/zinc/70/31/77/534703177.db2.gz	QATZPNMPWPVLOX-UHFFFAOYSA-N	0	3	399.878	3.911	40	5		GHBBHN
COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1	ZINC000009063599	922561042	/nfs/dbraw/zinc/56/10/42/922561042.db2.gz	WSTPFEPXWFQDFD-UHFFFAOYSA-N	0	3	387.411	3.593	40	5		GHBBHN
CCOc1ccc(Br)cc1CNCCNc1ccc([N+](=O)[O-])cc1	ZINC000006870516	570652832	/nfs/dbraw/zinc/65/28/32/570652832.db2.gz	IZSHNLHYRFGQIS-UHFFFAOYSA-N	0	3	394.269	3.958	40	5		GHBBHN
O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1CN1CCCCC1	ZINC000007850047	570518512	/nfs/dbraw/zinc/51/85/12/570518512.db2.gz	AYXRTELNKGBDJT-VAWYXSNFSA-N	0	3	379.460	3.910	40	5		GHBBHN
O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCC(N2CCc3ccccc3C2)CC1	ZINC000408607309	231077151	/nfs/dbraw/zinc/07/71/51/231077151.db2.gz	KTHGSUGYJSWLEU-UHFFFAOYSA-N	0	3	399.878	3.911	40	5		GHBBHN
Cc1cccc(C)c1NC(=O)CNCCNc1ccc([N+](=O)[O-])cc1Cl	ZINC000005943030	570806864	/nfs/dbraw/zinc/80/68/64/570806864.db2.gz	VHIARXYVRZWFKO-UHFFFAOYSA-N	0	3	376.844	3.505	40	5		GHBBHN
Cc1cc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)cc([N+](=O)[O-])c1C	ZINC000409338944	231192165	/nfs/dbraw/zinc/19/21/65/231192165.db2.gz	QZERJGRYSUAYJW-XQRVVYSFSA-N	0	3	398.331	3.751	40	5		GHBBHN
CCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1	ZINC000006517643	570462838	/nfs/dbraw/zinc/46/28/38/570462838.db2.gz	ITAODYNRRFTUGR-UHFFFAOYSA-N	0	3	388.855	3.642	40	5		GHBBHN
CCCCOc1ccc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc1OCC	ZINC000409345665	528657408	/nfs/dbraw/zinc/65/74/08/528657408.db2.gz	ISNNWHUODLYARS-VQHVLOKHSA-N	0	3	375.381	3.544	40	5		GHBBHN
CCN(CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(OC)ccc13	ZINC000005499390	570443131	/nfs/dbraw/zinc/44/31/31/570443131.db2.gz	URGOPTXSJQVCSA-UHFFFAOYSA-N	0	3	378.476	3.509	40	5	in-vivo	GHBBHN