smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456356	570824137	/nfs/dbraw/zinc/82/41/37/570824137.db2.gz	WMZMCLXVCYKTPK-ZDUSSCGKSA-N	0	2	387.352	0.395	50	5		GCBALN
O=c1[nH]nc(CCNc2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])[nH]1	ZINC000072307656	530169184	/nfs/dbraw/zinc/16/91/84/530169184.db2.gz	DMSWVGMJGCJUGO-UHFFFAOYSA-N	0	2	381.292	0.954	50	5		GCBALN
COC(=O)C1N(C(=O)OC)c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])S1(=O)=O	ZINC000012417563	530897055	/nfs/dbraw/zinc/89/70/55/530897055.db2.gz	ACFLFOHSCOTJNS-SECBINFHSA-N	0	2	375.271	0.362	50	5		GCBALN
COC(=O)[C@@H]1N(C(=O)OC)c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])S1(=O)=O	ZINC000012417563	530897062	/nfs/dbraw/zinc/89/70/62/530897062.db2.gz	ACFLFOHSCOTJNS-SECBINFHSA-N	0	2	375.271	0.362	50	5		GCBALN
COC(=O)C1N(C(=O)OC)c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])S1(=O)=O	ZINC000008854711	209803913	/nfs/dbraw/zinc/80/39/13/209803913.db2.gz	ACFLFOHSCOTJNS-VIFPVBQESA-N	0	2	375.271	0.362	50	5		GCBALN
COC(=O)[C@H]1N(C(=O)OC)c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])S1(=O)=O	ZINC000008854711	209803917	/nfs/dbraw/zinc/80/39/17/209803917.db2.gz	ACFLFOHSCOTJNS-VIFPVBQESA-N	0	2	375.271	0.362	50	5		GCBALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455808	570823576	/nfs/dbraw/zinc/82/35/76/570823576.db2.gz	LSBIVCPQBQJOJF-ZDUSSCGKSA-N	0	2	387.352	0.395	50	5		GCBALN
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101766234	570831330	/nfs/dbraw/zinc/83/13/30/570831330.db2.gz	MHOXXNAKBCFYFD-LBPRGKRZSA-N	0	2	387.352	0.775	50	5		GCBALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101766234	570831334	/nfs/dbraw/zinc/83/13/34/570831334.db2.gz	MHOXXNAKBCFYFD-LBPRGKRZSA-N	0	2	387.352	0.775	50	5		GCBALN
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101766238	570831385	/nfs/dbraw/zinc/83/13/85/570831385.db2.gz	MHOXXNAKBCFYFD-GFCCVEGCSA-N	0	2	387.352	0.775	50	5		GCBALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101766238	570831387	/nfs/dbraw/zinc/83/13/87/570831387.db2.gz	MHOXXNAKBCFYFD-GFCCVEGCSA-N	0	2	387.352	0.775	50	5		GCBALN
O=c1[nH]/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)[nH]/c1=C/c1cccc([N+](=O)[O-])c1	ZINC000005512739	204137393	/nfs/dbraw/zinc/13/73/93/204137393.db2.gz	PWNGPZUJGFNYEJ-CKOAPEAFSA-N	0	2	380.316	0.537	50	5		GCBALN
Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C	ZINC000089591081	208106368	/nfs/dbraw/zinc/10/63/68/208106368.db2.gz	JMASYRXPYNBEFE-UHFFFAOYSA-N	0	2	391.365	0.639	50	5		GCBALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456359	208394433	/nfs/dbraw/zinc/39/44/33/208394433.db2.gz	WMZMCLXVCYKTPK-CYBMUJFWSA-N	0	2	387.352	0.395	50	5		GCBALN
O=c1nc2[nH]cc(S(=O)(=O)N3CCc4ccc([N+](=O)[O-])cc43)cc-2c(=O)[nH]1	ZINC000072314037	222224313	/nfs/dbraw/zinc/22/43/13/222224313.db2.gz	WGDPDFHRISETAS-UHFFFAOYSA-N	0	2	389.349	0.271	50	5		GCBALN
COC(=O)c1[nH]nc(Sc2nnc(Cn3ccc(C)n3)n2C)c1[N+](=O)[O-]	ZINC000015932762	221352994	/nfs/dbraw/zinc/35/29/94/221352994.db2.gz	GAXVVIRESLNVAG-UHFFFAOYSA-N	0	2	378.374	0.937	50	5		GCBALN
O=C([O-])CC[N@@H+]1C[C@@]2([N+](=O)[O-])CC=C(C(=O)N3CCCCC3)[C@@]([N+](=O)[O-])(C1)C2	ZINC000015022461	570713189	/nfs/dbraw/zinc/71/31/89/570713189.db2.gz	GCMXVCXJKLGGOA-SJORKVTESA-N	0	2	396.400	0.540	50	5		GCBALN
O=C([O-])CC[N@H+]1C[C@@]2([N+](=O)[O-])CC=C(C(=O)N3CCCCC3)[C@@]([N+](=O)[O-])(C1)C2	ZINC000015022461	570713190	/nfs/dbraw/zinc/71/31/90/570713190.db2.gz	GCMXVCXJKLGGOA-SJORKVTESA-N	0	2	396.400	0.540	50	5		GCBALN
Cn1c(=O)n(C)c(-c2c(O)n(C)c(=O)n(C)c2=O)c1-c1ccc([N+](=O)[O-])cc1	ZINC000238937203	570814697	/nfs/dbraw/zinc/81/46/97/570814697.db2.gz	UEMGEQJMXFBJDQ-UHFFFAOYSA-N	0	2	387.352	0.069	50	5		GCBALN
CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455811	570823488	/nfs/dbraw/zinc/82/34/88/570823488.db2.gz	LSBIVCPQBQJOJF-CYBMUJFWSA-N	0	2	387.352	0.395	50	5		GCBALN