smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=N\[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1	ZINC000012569871	518463575	/nfs/dbraw/zinc/46/35/75/518463575.db2.gz	SMAWKJTVSBCGDY-HYARGMPZSA-N	-1	3	435.933	4.998	10	30		IJEEHM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]/N=C/c2c3ccccc3c(Cl)c3ccccc23)c1	ZINC000012498763	527392365	/nfs/dbraw/zinc/39/23/65/527392365.db2.gz	JVSSXPBSQGWKQM-YDZHTSKRSA-N	-1	3	439.880	4.867	10	30		IJEEHM
O=C1[N-]/C(=N\N=C\c2ccc3ncccc3c2)S[C@H]1Cc1ccc(SC(F)F)cc1	ZINC000009090367	562966931	/nfs/dbraw/zinc/96/69/31/562966931.db2.gz	NBFZUUASNXTXDF-SAMQYFKISA-N	-1	3	442.516	4.714	10	30	aggregator	IJEEHM
CC(=NN=C1SC(CC(=O)[O-])C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2	ZINC000263631664	568737417	/nfs/dbraw/zinc/73/74/17/568737417.db2.gz	ZVWUJLFIMHZQIL-BSFBHTCNSA-N	-1	3	439.581	4.866	10	30		IJEEHM
CN(C)c1cccc(Oc2ncnc([N-]c3ccccc3SCCC#N)c2[N+](=O)[O-])c1	ZINC000095944779	522282555	/nfs/dbraw/zinc/28/25/55/522282555.db2.gz	GVFZLTXDQDJBNG-UHFFFAOYSA-N	-1	3	436.497	4.992	10	30		IJEEHM
O=C1[N-]/C(=N\N=C\c2ccc3ncccc3c2)S[C@@H]1Cc1ccc(SC(F)F)cc1	ZINC000009090368	562966921	/nfs/dbraw/zinc/96/69/21/562966921.db2.gz	NBFZUUASNXTXDF-LLXCYVELSA-N	-1	3	442.516	4.714	10	30	aggregator	IJEEHM
CCOc1cc(/C=N/[O-])cc(Br)c1OCc1cccc(Br)c1	ZINC000253570390	520643379	/nfs/dbraw/zinc/64/33/79/520643379.db2.gz	NNFXRGBWSUJNJS-DJKKODMXSA-N	-1	3	429.108	4.997	10	30		IJEEHM
COc1cc(/C=N/c2ccc(Br)cc2)cc(I)c1[O-]	ZINC000003106534	555887958	/nfs/dbraw/zinc/88/79/58/555887958.db2.gz	CHCXDULQNKDNOS-CAOOACKPSA-N	-1	3	432.055	4.519	10	30		IJEEHM
CC(=NN=C1SC(CC(=O)[O-])C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2	ZINC000263631665	568737368	/nfs/dbraw/zinc/73/73/68/568737368.db2.gz	ZVWUJLFIMHZQIL-GXYHREHHSA-N	-1	3	439.581	4.866	10	30		IJEEHM