smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])c1	ZINC000009090823	520798560	/nfs/dbraw/zinc/79/85/60/520798560.db2.gz	IYDAVKMBCBQQHP-XQNSMLJCSA-N	1	2	456.528	3.647	10	30		JHEELO
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000102507104	130161862	/nfs/dbraw/zinc/16/18/62/130161862.db2.gz	MQGUFFUTYFEIIK-ULWNEYHBSA-N	1	2	494.588	3.626	10	30		JHEELO
C[C@H](O/[NH+]=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(Cl)c1	ZINC000015392435	525877448	/nfs/dbraw/zinc/87/74/48/525877448.db2.gz	GOHNMGHRYIDWMN-ZXCVBSDHSA-N	1	2	450.854	3.602	10	30		JHEELO
C[C@@H](O/[NH+]=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(Cl)c1	ZINC000015392434	525883505	/nfs/dbraw/zinc/88/35/05/525883505.db2.gz	GOHNMGHRYIDWMN-GHONEHJGSA-N	1	2	450.854	3.602	10	30		JHEELO
O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000102501971	130155910	/nfs/dbraw/zinc/15/59/10/130155910.db2.gz	RWHPVKPSPACSEH-HQMFNGAOSA-N	1	2	467.323	3.553	10	30		JHEELO
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCn3cc[nH+]c3)o2)cc1	ZINC000036628094	569778970	/nfs/dbraw/zinc/77/89/70/569778970.db2.gz	WEOYZSLOFQTRCV-UHFFFAOYSA-N	1	2	476.562	3.733	10	30		JHEELO
O=C(C1=C(O)C(=O)N(CCCn2cc[nH+]c2)[C@@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000102501964	130155854	/nfs/dbraw/zinc/15/58/54/130155854.db2.gz	RWHPVKPSPACSEH-LAFOYAEKSA-N	1	2	467.323	3.553	10	30		JHEELO
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1	ZINC000102482149	130135507	/nfs/dbraw/zinc/13/55/07/130135507.db2.gz	PYBVDEXVMMROFT-HWZJSLFJSA-N	1	2	461.493	3.858	10	30		JHEELO
C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCn4cc[nH+]c4)[C@H]3c3ccc(F)cc3)ccc2O1	ZINC000102482149	130135511	/nfs/dbraw/zinc/13/55/11/130135511.db2.gz	PYBVDEXVMMROFT-HWZJSLFJSA-N	1	2	461.493	3.858	10	30		JHEELO
CCN(Cc1ccccc1)c1ccc(C=[NH+]Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	ZINC000009090951	521374440	/nfs/dbraw/zinc/37/44/40/521374440.db2.gz	CNGCVNNSIDWPEB-BUVRLJJBSA-N	1	2	453.524	3.715	10	30		JHEELO
C=CCOc1cccc2c1cc(C(=O)NCC[NH+]1CCOCC1)n2Cc1cc(F)ccc1F	ZINC000035927879	519064089	/nfs/dbraw/zinc/06/40/89/519064089.db2.gz	QGSGRVIHSLEEAF-UHFFFAOYSA-N	1	2	455.505	3.595	10	30		JHEELO
COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(CCC[NH+]3CCOCC3)C1=O)OCO2	ZINC000100965624	569778038	/nfs/dbraw/zinc/77/80/38/569778038.db2.gz	ILVMJPXSWREJPR-HUOZHCEOSA-N	1	2	481.574	3.750	10	30		JHEELO
C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)[NH+]1CCN(c2cccc3c2OCCO3)CC1	ZINC000012914519	562961033	/nfs/dbraw/zinc/96/10/33/562961033.db2.gz	NRPQELCNMADTOZ-OAQYLSRUSA-N	1	2	483.572	3.582	10	30	investigational	JHEELO
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000102507112	130161901	/nfs/dbraw/zinc/16/19/01/130161901.db2.gz	MQGUFFUTYFEIIK-ZCCPQQFYSA-N	1	2	494.588	3.626	10	30		JHEELO