smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000008972985	569292699	/nfs/dbraw/zinc/29/26/99/569292699.db2.gz	KFOJVJMJGTWBEJ-UHFFFAOYSA-N	-2	3	449.423	3.468	50	5		IGBAHL
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[n-]c1=S	ZINC000101455832	557286126	/nfs/dbraw/zinc/28/61/26/557286126.db2.gz	QEYTYXXTLZUJKV-HNNXBMFYSA-N	-2	3	431.474	3.017	50	5		IGBAHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000002866469	569423584	/nfs/dbraw/zinc/42/35/84/569423584.db2.gz	GIMLLBSTAKCIQL-UHFFFAOYSA-N	-2	3	433.467	3.196	50	5		IGBAHL
O=c1nc(C=Cc2ccc(OCc3ccccc3)c(Br)c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000030840448	569449437	/nfs/dbraw/zinc/44/94/37/569449437.db2.gz	PGHZLOLSSYIAHA-VURMDHGXSA-N	-2	3	444.241	3.483	50	5		IGBAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000252499264	569188076	/nfs/dbraw/zinc/18/80/76/569188076.db2.gz	RYAXRRXSRONQPR-UHFFFAOYSA-N	-2	3	449.423	3.468	50	5		IGBAHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2nnc([N-]c3ccccc3)o2)cc1Br	ZINC000240225379	569141003	/nfs/dbraw/zinc/14/10/03/569141003.db2.gz	DHNOBQFITNHYKX-UHFFFAOYSA-N	-2	3	440.235	3.285	50	5		IGBAHL
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000002990751	569434773	/nfs/dbraw/zinc/43/47/73/569434773.db2.gz	ZPCBGWIYNBZPSB-UHFFFAOYSA-N	-2	3	433.467	3.196	50	5		IGBAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000008972060	569492794	/nfs/dbraw/zinc/49/27/94/569492794.db2.gz	QKBKATJWXBDGNI-UHFFFAOYSA-N	-2	3	449.423	3.468	50	5		IGBAHL
COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCc2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000012541172	523308772	/nfs/dbraw/zinc/30/87/72/523308772.db2.gz	HICJLEWPFQHSMX-UHFFFAOYSA-N	-2	3	425.426	3.024	50	5		IGBAHL
COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCc2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000012541172	523308787	/nfs/dbraw/zinc/30/87/87/523308787.db2.gz	HICJLEWPFQHSMX-UHFFFAOYSA-N	-2	3	425.426	3.024	50	5		IGBAHL
O=C(CSc1nnc([N-]c2ccccc2F)s1)[N-]C(=O)c1cccc([N+](=O)[O-])c1	ZINC000012565407	527088026	/nfs/dbraw/zinc/08/80/26/527088026.db2.gz	VSVUYKMAXWFFTG-UHFFFAOYSA-N	-2	3	433.446	3.378	50	5		IGBAHL
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[n-]c1=S	ZINC000101765869	557295543	/nfs/dbraw/zinc/29/55/43/557295543.db2.gz	BPQUPNVPVKEIRL-OAHLLOKOSA-N	-2	3	445.501	3.407	50	5		IGBAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ncccc3[O-])cc2)cc1[N+](=O)[O-]	ZINC000036619910	569125793	/nfs/dbraw/zinc/12/57/93/569125793.db2.gz	PWBTYRSWNTWKGP-UHFFFAOYSA-N	-2	3	428.426	3.057	50	5		IGBAHL
O=c1nc(C=Cc2ccc(OCc3ccccc3)c(Br)c2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000009234655	569294597	/nfs/dbraw/zinc/29/45/97/569294597.db2.gz	PGHZLOLSSYIAHA-SOFGYWHQSA-N	-2	3	444.241	3.483	50	5		IGBAHL
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[n-]c1=S	ZINC000101455834	557286301	/nfs/dbraw/zinc/28/63/01/557286301.db2.gz	QEYTYXXTLZUJKV-OAHLLOKOSA-N	-2	3	431.474	3.017	50	5		IGBAHL
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[n-]c1=S	ZINC000101456394	557287220	/nfs/dbraw/zinc/28/72/20/557287220.db2.gz	BHICUTPCROIUEU-HNNXBMFYSA-N	-2	3	431.474	3.017	50	5		IGBAHL
Cc1cc(S(=O)(=O)[N-][C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c(Cl)cc1Cl	ZINC000001035969	562920128	/nfs/dbraw/zinc/92/01/28/562920128.db2.gz	WAVZGLHNBIGPRK-CQSZACIVSA-N	-2	3	433.269	3.184	50	5		IGBAHL
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[n-]c1=S	ZINC000101765864	557295420	/nfs/dbraw/zinc/29/54/20/557295420.db2.gz	BPQUPNVPVKEIRL-HNNXBMFYSA-N	-2	3	445.501	3.407	50	5		IGBAHL
Cc1cc(S(=O)(=O)[N-][C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c(Cl)cc1Cl	ZINC000001035968	562920095	/nfs/dbraw/zinc/92/00/95/562920095.db2.gz	WAVZGLHNBIGPRK-AWEZNQCLSA-N	-2	3	433.269	3.184	50	5		IGBAHL
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[n-]c1=S	ZINC000101456397	557287268	/nfs/dbraw/zinc/28/72/68/557287268.db2.gz	BHICUTPCROIUEU-OAHLLOKOSA-N	-2	3	431.474	3.017	50	5		IGBAHL