smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1c2ccccc2c([O-])c2sc3nnc(-c4ccc([O-])c([N+](=O)[O-])c4)n3nc1-2	ZINC000100721272	559138298	/nfs/dbraw/zinc/13/82/98/559138298.db2.gz	KCWSGXLAETTXKN-UHFFFAOYSA-N	-2	0	407.367	1.998	50	5		HDBARL
O=C([O-])COc1ccc(Br)cc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000016361685	569032227	/nfs/dbraw/zinc/03/22/27/569032227.db2.gz	OAXNZKDPBZMNPR-RJRFIUFISA-N	-2	0	412.152	1.780	50	5		HDBARL
CN(C)S(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1	ZINC000012526111	568843063	/nfs/dbraw/zinc/84/30/63/568843063.db2.gz	VGSWHGFNXJFNLN-UHFFFAOYSA-N	-2	0	417.421	1.057	50	5		HDBARL
COC(=O)c1[n-]n(-c2ccccc2C)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000100982787	560765393	/nfs/dbraw/zinc/76/53/93/560765393.db2.gz	KUZCJKJFGSBDBN-WBVHZDCISA-N	-2	0	408.370	1.810	50	5		HDBARL
COC(=O)c1[n-]n(-c2ccccc2C)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000100982789	560765429	/nfs/dbraw/zinc/76/54/29/560765429.db2.gz	KUZCJKJFGSBDBN-RDJZCZTQSA-N	-2	0	408.370	1.810	50	5		HDBARL
COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)[O-])OCCO3)c([N+](=O)[O-])c1	ZINC000096319107	568727537	/nfs/dbraw/zinc/72/75/37/568727537.db2.gz	HGVNARFXSKVIIP-UHFFFAOYSA-N	-2	0	410.360	1.874	50	5		HDBARL
Nc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000004253917	560197838	/nfs/dbraw/zinc/19/78/38/560197838.db2.gz	GHBWBMDGBCKAQU-OWOJBTEDSA-N	-2	0	400.390	1.841	50	5	in-vitro	HDBARL
O=[N+]([O-])c1cc(S(=O)(=O)[O-])cc2c1-c1c(cc(S(=O)(=O)[O-])cc1[N+](=O)[O-])C2	ZINC000008754462	571112944	/nfs/dbraw/zinc/11/29/44/571112944.db2.gz	FOINZTQSQZNCHV-UHFFFAOYSA-N	-2	0	416.345	1.568	50	5		HDBARL
COc1c(C[N-]C(=O)C(F)(F)F)cc([N+](=O)[O-])cc1C[N-]C(=O)C(F)(F)F	ZINC000000978794	568758880	/nfs/dbraw/zinc/75/88/80/568758880.db2.gz	XLRMZTSCIOIUTG-UHFFFAOYSA-N	-2	0	403.235	1.960	50	5		HDBARL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000009491652	571262885	/nfs/dbraw/zinc/26/28/85/571262885.db2.gz	QEOKRXDCCROGRQ-UHFFFAOYSA-N	-2	0	413.433	1.529	50	5		HDBARL
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2NCCO)cc1	ZINC000023144686	559019530	/nfs/dbraw/zinc/01/95/30/559019530.db2.gz	MUVDKIIKMKAPRQ-UHFFFAOYSA-N	-2	0	409.420	1.817	50	5		HDBARL
COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000100982791	560765378	/nfs/dbraw/zinc/76/53/78/560765378.db2.gz	IUQYWVDVJJKIQI-NVXWUHKLSA-N	-2	0	424.369	1.511	50	5		HDBARL
COC(=O)c1[n-]n(-c2ccccc2C)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000100982785	560765418	/nfs/dbraw/zinc/76/54/18/560765418.db2.gz	KUZCJKJFGSBDBN-NVXWUHKLSA-N	-2	0	408.370	1.810	50	5		HDBARL
O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2[O-])CC1	ZINC000043190938	526628743	/nfs/dbraw/zinc/62/87/43/526628743.db2.gz	OWYHHBMFEBPZGB-UHFFFAOYSA-N	-2	0	416.346	1.512	50	5		HDBARL
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)c([N+](=O)[O-])c1	ZINC000023393015	559173606	/nfs/dbraw/zinc/17/36/06/559173606.db2.gz	RNUCMVSKTJMLBC-UHFFFAOYSA-N	-2	0	409.376	1.219	50	5		HDBARL
COC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000100982794	560765433	/nfs/dbraw/zinc/76/54/33/560765433.db2.gz	IUQYWVDVJJKIQI-DOTOQJQBSA-N	-2	0	424.369	1.511	50	5		HDBARL