smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCCn1c(=O)[n-]nc1Sc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000024528765	518996739	/nfs/dbraw/zinc/99/67/39/518996739.db2.gz	KGRDYLVEQFXWLY-UHFFFAOYSA-N	-2	3	354.344	1.778	50	5		FDBAHL
Cc1nn2c([n-]1)nc(C)c([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c2=O	ZINC000020177850	220317449	/nfs/dbraw/zinc/31/74/49/220317449.db2.gz	RSFPSQMGKWMHEY-UHFFFAOYSA-N	-2	3	364.343	1.156	50	5		FDBAHL
CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1ccc([N+](=O)[O-])c([O-])c1)C2=O	ZINC000018038851	518790927	/nfs/dbraw/zinc/79/09/27/518790927.db2.gz	XSVCJWMRMRSBBD-UHFFFAOYSA-N	-2	3	362.342	1.446	50	5		FDBAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000020131004	211268489	/nfs/dbraw/zinc/26/84/89/211268489.db2.gz	RGXXLKLIJCOKHR-UHFFFAOYSA-N	-4	3	361.314	1.660	50	5		FDBAHL
C[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1)c1nccs1	ZINC000299780405	533479993	/nfs/dbraw/zinc/47/99/93/533479993.db2.gz	UUSFSBPETYFFBH-SSDOTTSWSA-N	-2	3	357.369	1.789	50	5		FDBAHL
O=C([O-])CC[C@@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F	ZINC000002088068	518236441	/nfs/dbraw/zinc/23/64/41/518236441.db2.gz	NSEGVQVTJRXODS-QMMMGPOBSA-N	-2	3	370.305	1.916	50	5		FDBAHL
C[C@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1)c1nccs1	ZINC000299780415	533965623	/nfs/dbraw/zinc/96/56/23/533965623.db2.gz	UUSFSBPETYFFBH-ZETCQYMHSA-N	-2	3	357.369	1.789	50	5		FDBAHL
O=c1nc(C=Cc2ccc([O-])c(Br)c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000030840436	519395010	/nfs/dbraw/zinc/39/50/10/519395010.db2.gz	UCKWOQZFDRKOMP-IWQZZHSRSA-N	-3	3	354.116	1.610	50	5		FDBAHL
CC(C)c1c([O-])nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[n-]c1=O	ZINC000017118416	518776822	/nfs/dbraw/zinc/77/68/22/518776822.db2.gz	OJOJNROPJFXENP-UHFFFAOYSA-N	-2	3	352.328	1.880	50	5		FDBAHL
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(-n3cnnn3)cc2)ccc1[O-]	ZINC000021363681	206354540	/nfs/dbraw/zinc/35/45/40/206354540.db2.gz	REHMPFHUQXYCRJ-UHFFFAOYSA-N	-2	3	362.327	1.077	50	5		FDBAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c(C(=O)[O-])c1	ZINC000095432814	525067334	/nfs/dbraw/zinc/06/73/34/525067334.db2.gz	VJTGMCRIZATNID-UHFFFAOYSA-N	-3	3	368.323	1.808	50	5		FDBAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000004113134	207000817	/nfs/dbraw/zinc/00/08/17/207000817.db2.gz	HMPPRQKGKAGMBT-UHFFFAOYSA-N	-2	3	373.325	1.978	50	5		FDBAHL
O=C([O-])[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000005773856	518352999	/nfs/dbraw/zinc/35/29/99/518352999.db2.gz	YXHATIWTAIZUER-LBPRGKRZSA-N	-2	3	350.352	1.569	50	5		FDBAHL
O=C([O-])CC[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F	ZINC000002088067	210380135	/nfs/dbraw/zinc/38/01/35/210380135.db2.gz	NSEGVQVTJRXODS-MRVPVSSYSA-N	-2	3	370.305	1.916	50	5		FDBAHL
O=C([O-])[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000005773910	518354035	/nfs/dbraw/zinc/35/40/35/518354035.db2.gz	YXHATIWTAIZUER-GFCCVEGCSA-N	-2	3	350.352	1.569	50	5		FDBAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)[N-]C3=O)cc1[N+](=O)[O-]	ZINC000005047503	518327549	/nfs/dbraw/zinc/32/75/49/518327549.db2.gz	BPKDHQGVUYFRSZ-UHFFFAOYSA-N	-2	3	361.335	1.588	50	5		FDBAHL