smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCc1nc(Cl)c(C=O)n1Cc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[n-]n1	ZINC000013742160	562987199	/nfs/dbraw/zinc/98/71/99/562987199.db2.gz	ZRNTZASSCRYQEQ-UHFFFAOYSA-N	-1	1	472.936	4.587	1	5		JJBFMM
CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1[N+](=O)[O-]	ZINC000040567155	563146040	/nfs/dbraw/zinc/14/60/40/563146040.db2.gz	WRNMNGJHKOXZNG-UHFFFAOYSA-N	-1	1	468.507	4.850	1	5		JJBFMM
CCc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1ccccc1Br	ZINC000040900115	563154625	/nfs/dbraw/zinc/15/46/25/563154625.db2.gz	ANVBHMWRZWMPRF-UHFFFAOYSA-N	-1	1	460.353	4.886	1	5		JJBFMM
O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc([N+](=O)[O-])cc3c2O)cc1	ZINC000013440355	562962994	/nfs/dbraw/zinc/96/29/94/562962994.db2.gz	IMZSHAPVERWPQP-UHFFFAOYSA-N	-1	1	483.477	4.611	1	5		JJBFMM
O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cccc([N+](=O)[O-])c3c2O)cc1	ZINC000013440345	562963016	/nfs/dbraw/zinc/96/30/16/562963016.db2.gz	RVAUDRRVJOFJJT-UHFFFAOYSA-N	-1	1	483.477	4.611	1	5		JJBFMM
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N+](=O)[O-]	ZINC000013560030	562975186	/nfs/dbraw/zinc/97/51/86/562975186.db2.gz	FCHAXEBXQFKFLY-UHFFFAOYSA-N	-1	1	456.908	4.584	1	5		JJBFMM
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[n-]n2)c2nc(OC)ccc2n1	ZINC000013742170	562987218	/nfs/dbraw/zinc/98/72/18/562987218.db2.gz	PUAVZJAYZRIZLH-UHFFFAOYSA-N	-1	1	490.523	4.627	1	5		JJBFMM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[n-]n1	ZINC000013742158	562987268	/nfs/dbraw/zinc/98/72/68/562987268.db2.gz	XWGXENDEGKYWCA-UHFFFAOYSA-N	-1	1	461.529	4.506	1	5		JJBFMM
CC1(C)Cc2cc3[nH]c(cc4[nH+]c(cc5nc(cc1[nH]2)cc5C(=O)[O-])CC4(C)C)cc3C(=O)[O-]	ZINC000049068686	563201002	/nfs/dbraw/zinc/20/10/02/563201002.db2.gz	HMHMMHWBIBJFCU-UHFFFAOYSA-N	-1	1	458.518	4.752	1	5		JJBFMM
Cc1cc(C)c2nc(C3CC3)n(Cc3ccc4c(c3)c(=O)c3ccccc3cc4-c3nn[n-]n3)c2n1	ZINC000013742159	562987261	/nfs/dbraw/zinc/98/72/61/562987261.db2.gz	YWKUKFDZXDRJAH-UHFFFAOYSA-N	-1	1	473.540	4.821	1	5		JJBFMM
Cc1c(=O)[n-]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000045391491	563195101	/nfs/dbraw/zinc/19/51/01/563195101.db2.gz	PTBIALFKMUUXEM-UHFFFAOYSA-N	-1	1	479.345	4.615	1	5		JJBFMM
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-]	ZINC000013560021	562975179	/nfs/dbraw/zinc/97/51/79/562975179.db2.gz	VTMBYPHWZHZKKK-UHFFFAOYSA-N	-1	1	456.908	4.584	1	5		JJBFMM
CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000013831907	562999502	/nfs/dbraw/zinc/99/95/02/562999502.db2.gz	IXMJCBAYROCMQD-LICLKQGHSA-N	-1	1	469.519	4.653	1	5		JJBFMM
CCCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[n-]n1	ZINC000013742174	562987250	/nfs/dbraw/zinc/98/72/50/562987250.db2.gz	JHYQSQMDRKGUTN-UHFFFAOYSA-N	-1	1	475.556	4.896	1	5		JJBFMM
N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2[O-])cc1	ZINC000026160589	563022821	/nfs/dbraw/zinc/02/28/21/563022821.db2.gz	CMNQRWIDOWCLAC-UHFFFAOYSA-N	-1	1	496.308	4.861	1	5		JJBFMM
CS(=O)(=O)[N-]c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1Oc1ccccc1	ZINC000043061424	563165802	/nfs/dbraw/zinc/16/58/02/563165802.db2.gz	CLWTVOFOQCFSRS-UHFFFAOYSA-N	-1	1	458.521	4.568	1	5		JJBFMM
CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-]	ZINC000013560026	562975205	/nfs/dbraw/zinc/97/52/05/562975205.db2.gz	FYMAZDOJZUMVIY-UHFFFAOYSA-N	-1	1	450.517	4.710	1	5		JJBFMM