smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)Nc1ccc(/C=C\c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000033907773	519708895	/nfs/dbraw/zinc/70/88/95/519708895.db2.gz	WFMDUYSZQQQKIJ-IHWYPQMZSA-N	-2	0	442.427	2.217	50	5		IEBARL
O=C([O-])c1ccc(N[C@@H](CS(=O)(=O)Cc2ccccc2Cl)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805566	526379900	/nfs/dbraw/zinc/37/99/00/526379900.db2.gz	UIGASNHBMYXSBS-AWEZNQCLSA-N	-2	0	442.833	2.427	50	5		IEBARL
COC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000100982796	557209891	/nfs/dbraw/zinc/20/98/91/557209891.db2.gz	BQXUNUSPFYOZST-GDBMZVCRSA-N	-2	0	428.788	2.155	50	5		IEBARL
O=C([O-])c1ccc(N[C@H](CS(=O)(=O)Cc2ccccc2Cl)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805562	526379754	/nfs/dbraw/zinc/37/97/54/526379754.db2.gz	UIGASNHBMYXSBS-CQSZACIVSA-N	-2	0	442.833	2.427	50	5		IEBARL
O=C([O-])c1ccc(N[C@@H](CS(=O)(=O)Cc2ccc(Cl)cc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805579	526379783	/nfs/dbraw/zinc/37/97/83/526379783.db2.gz	QWHTZTLGTQRRQU-AWEZNQCLSA-N	-2	0	442.833	2.427	50	5		IEBARL
O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000012339546	562981151	/nfs/dbraw/zinc/98/11/51/562981151.db2.gz	UETHPMGVZHBAFB-OWOJBTEDSA-N	-2	0	430.372	2.167	50	5	in-vitro	IEBARL
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c([N-]S(=O)(=O)C(F)F)c1	ZINC000095445382	569367188	/nfs/dbraw/zinc/36/71/88/569367188.db2.gz	IFUORDVUIAFFNG-UHFFFAOYSA-N	-2	0	437.402	2.369	50	5		IEBARL
Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1[N+](=O)[O-]	ZINC000013195264	569312503	/nfs/dbraw/zinc/31/25/03/569312503.db2.gz	WZNZOVOMXIWGFT-UHFFFAOYSA-N	-2	0	427.822	2.172	50	5		IEBARL
O=C([O-])c1ccc(N[C@@H](CS(=O)(=O)Cc2cccc(Cl)c2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805558	526379714	/nfs/dbraw/zinc/37/97/14/526379714.db2.gz	CZWQSVOUISGMNJ-AWEZNQCLSA-N	-2	0	442.833	2.427	50	5		IEBARL
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)no1	ZINC000008626486	569469388	/nfs/dbraw/zinc/46/93/88/569469388.db2.gz	JALBTXLTQLOQCA-UHFFFAOYSA-N	-2	0	438.443	2.493	50	5		IEBARL
O=C([O-])c1ccc(N[C@H](CS(=O)(=O)Cc2cccc(Cl)c2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805554	526379489	/nfs/dbraw/zinc/37/94/89/526379489.db2.gz	CZWQSVOUISGMNJ-CQSZACIVSA-N	-2	0	442.833	2.427	50	5		IEBARL
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)n1	ZINC000002950676	562931120	/nfs/dbraw/zinc/93/11/20/562931120.db2.gz	PLWBYFKPYLOSOG-UHFFFAOYSA-N	-2	0	449.470	2.295	50	5		IEBARL
O=C(c1[n-][n-]c2c(O)n(-c3ccccc3C(F)(F)F)c(=O)c1-2)c1ccc([N+](=O)[O-])cc1	ZINC000016038237	568868039	/nfs/dbraw/zinc/86/80/39/568868039.db2.gz	YHSXMADOWBSWEP-HIFRSBDPSA-N	-2	0	432.314	2.314	50	5		IEBARL
CC(=O)Nc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000006073742	560205103	/nfs/dbraw/zinc/20/51/03/560205103.db2.gz	WFMDUYSZQQQKIJ-NSCUHMNNSA-N	-2	0	442.427	2.217	50	5	in-vitro	IEBARL
COc1ccc2[nH]c(C(=O)[O-])c(CCNC(=O)c3c(C(=O)[O-])cccc3[N+](=O)[O-])c2c1	ZINC000002202568	569191746	/nfs/dbraw/zinc/19/17/46/569191746.db2.gz	BOVMIOSFWVCCCD-UHFFFAOYSA-N	-2	0	427.369	2.454	50	5		IEBARL
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1c(C(=O)[O-])cc(OC)c(OC)c1OC	ZINC000013032834	569307364	/nfs/dbraw/zinc/30/73/64/569307364.db2.gz	CAPFUWMDVDWPPU-UHFFFAOYSA-N	-2	0	442.402	2.128	50	5		IEBARL
O=C([O-])c1ccc(N[C@H](CS(=O)(=O)Cc2ccc(Cl)cc2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020805575	526379657	/nfs/dbraw/zinc/37/96/57/526379657.db2.gz	QWHTZTLGTQRRQU-CQSZACIVSA-N	-2	0	442.833	2.427	50	5		IEBARL
COc1cnnc([N-]S(=O)(=O)c2ccc([N-]c3ncc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1	ZINC000009556274	569546814	/nfs/dbraw/zinc/54/68/14/569546814.db2.gz	QFPSBIDJANVNKL-UHFFFAOYSA-N	-2	0	447.389	2.241	50	5		IEBARL
COc1nccnc1[N-]S(=O)(=O)c1ccc([N-]c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000033397015	557326393	/nfs/dbraw/zinc/32/63/93/557326393.db2.gz	QXSWEEUICBIZMO-UHFFFAOYSA-N	-2	0	447.389	2.241	50	5		IEBARL
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)no1	ZINC000006088851	568823141	/nfs/dbraw/zinc/82/31/41/568823141.db2.gz	XMPJWFBCGCXRKF-UHFFFAOYSA-N	-2	0	438.443	2.493	50	5		IEBARL
O=C([O-])c1c(I)cc(I)c([O-])c1[N+](=O)[O-]	ZINC000016383051	568886362	/nfs/dbraw/zinc/88/63/62/568886362.db2.gz	RPVQLKRBAQEGFP-UHFFFAOYSA-N	-2	0	434.911	2.208	50	5		IEBARL
COC(=O)c1[n-]n(-c2ccc(Cl)cc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c1-2	ZINC000100982799	557209986	/nfs/dbraw/zinc/20/99/86/557209986.db2.gz	BQXUNUSPFYOZST-ZBFHGGJFSA-N	-2	0	428.788	2.155	50	5		IEBARL