smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)[N-]CC(=O)NCC(=O)OCc2ccc(Br)cc2)c([N+](=O)[O-])c1	ZINC000002876120	552207680	/nfs/dbraw/zinc/20/76/80/552207680.db2.gz	HGUYTONRKKPIGM-UHFFFAOYSA-N	-1	3	516.326	1.504	50	5		KDBAHM
Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1	ZINC000020757645	553695415	/nfs/dbraw/zinc/69/54/15/553695415.db2.gz	ZMAUESZRBUDBIY-UHFFFAOYSA-N	-1	3	500.537	1.403	50	5		KDBAHM
COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(N)=O)nn1-c1ccc(OC)cc1	ZINC000096203866	553728875	/nfs/dbraw/zinc/72/88/75/553728875.db2.gz	ZHFPOCVVIQYBRX-UHFFFAOYSA-N	-1	3	505.509	1.913	50	5		KDBAHM
Cc1nc([N-]c2ccc(S(=O)(=O)CCO)cc2)nc(Nc2ccc(S(=O)(=O)CCO)cc2)c1[N+](=O)[O-]	ZINC000097953087	553819099	/nfs/dbraw/zinc/81/90/99/553819099.db2.gz	MRIRIECGCUAVHO-UHFFFAOYSA-N	-1	3	537.576	1.712	50	5		KDBAHM
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000097956941	553843348	/nfs/dbraw/zinc/84/33/48/553843348.db2.gz	NJTAKDZWBCGCFL-WNCULLNHSA-N	-1	3	537.573	1.986	50	5		KDBAHM
O=C([N-]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(C(=O)NN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1	ZINC000100497795	554404950	/nfs/dbraw/zinc/40/49/50/554404950.db2.gz	CKSBLYLWDYJJQE-UHFFFAOYSA-N	-1	3	544.392	1.385	50	5		KDBAHM
CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000102786069	555067825	/nfs/dbraw/zinc/06/78/25/555067825.db2.gz	NJTAKDZWBCGCFL-HOFKKMOUSA-N	-1	3	537.573	1.986	50	5		KDBAHM
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)[N-]N2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000103086453	555265193	/nfs/dbraw/zinc/26/51/93/555265193.db2.gz	OXLJHMRDLMOKQA-QFIPXVFZSA-N	-1	3	525.503	1.530	50	5		KDBAHM
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)[N-]N2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000103086458	555265169	/nfs/dbraw/zinc/26/51/69/555265169.db2.gz	OXLJHMRDLMOKQA-JOCHJYFZSA-N	-1	3	525.503	1.530	50	5		KDBAHM
O=c1cc(CN2CCN(Cc3ccccc3)CC2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[n-]1	ZINC000103187922	555332502	/nfs/dbraw/zinc/33/25/02/555332502.db2.gz	NTQOSRSYXZLKJV-UHFFFAOYSA-N	-1	3	553.645	1.507	50	5		KDBAHM
Cc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)n2)CC1	ZINC000103322873	555358700	/nfs/dbraw/zinc/35/87/00/555358700.db2.gz	UARHJQOMJGNQTO-UHFFFAOYSA-N	-1	3	553.645	1.820	50	5		KDBAHM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@H]43)C2=O)cc1OC	ZINC000229893692	572165967	/nfs/dbraw/zinc/16/59/67/572165967.db2.gz	PPILOSHPZOWMKC-NVQXNPDNSA-N	-1	3	523.546	1.596	50	5		KDBAHM