smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccncc1	ZINC000009097021	562967035	/nfs/dbraw/zinc/96/70/35/562967035.db2.gz	PNPBLEDSINLCIY-CIAFOILYSA-N	-1	1	431.861	3.890	10	30		IHEEMM
CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1ccc(O)cc1	ZINC000057400866	518465766	/nfs/dbraw/zinc/46/57/66/518465766.db2.gz	OIJCYVDYFIUWQS-KGENOOAVSA-N	-1	1	426.454	3.937	10	30		IHEEMM
Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3C)[n-]2)o1	ZINC000020407296	557013895	/nfs/dbraw/zinc/01/38/95/557013895.db2.gz	ZPSPRRVKIGIFPJ-UFWORHAWSA-N	-1	1	449.334	3.954	10	30		IHEEMM
O=C([N-]S(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Br)cc1	ZINC000026483650	563032334	/nfs/dbraw/zinc/03/23/34/563032334.db2.gz	DXDUEJUBODWWBG-UHFFFAOYSA-N	-1	1	434.109	3.926	10	30		IHEEMM
O=S(=O)(N=C([O-])Nc1ccc(Br)cc1)c1ccc(Br)cc1	ZINC000026483650	563032335	/nfs/dbraw/zinc/03/23/35/563032335.db2.gz	DXDUEJUBODWWBG-UHFFFAOYSA-N	-1	1	434.109	3.926	10	30		IHEEMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccncc3)c([N+](=O)[O-])c2)cc1	ZINC000008686653	562962800	/nfs/dbraw/zinc/96/28/00/562962800.db2.gz	HUWRZLHDLQZXKG-HYARGMPZSA-N	-1	1	441.469	3.635	10	30		IHEEMM
COc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(COc4ccc(C#N)cc4)nc3c2)cc1	ZINC000008686310	562962840	/nfs/dbraw/zinc/96/28/40/562962840.db2.gz	JPNMQZBMYPGKDV-UHFFFAOYSA-N	-1	1	434.477	3.823	10	30	aggregator	IHEEMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3C[C@H]4CC=C[C@H]34)c([N+](=O)[O-])c2)cc1	ZINC000035404873	524693273	/nfs/dbraw/zinc/69/32/73/524693273.db2.gz	YAALJAKYHXVUNJ-NKXRJVMPSA-N	-1	1	428.470	3.768	10	30		IHEEMM
CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1cc(O)ccc1O	ZINC000013137145	562985194	/nfs/dbraw/zinc/98/51/94/562985194.db2.gz	KRYPLSSHPYCPNV-FYJGNVAPSA-N	-1	1	442.453	3.643	10	30		IHEEMM
COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O	ZINC000003816583	562938582	/nfs/dbraw/zinc/93/85/82/562938582.db2.gz	QGFPXWPVMTWSAE-UHFFFAOYSA-N	-1	1	435.615	3.940	10	30	in-vitro	IHEEMM
Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccncc3)c([N+](=O)[O-])c2)c(C)c1	ZINC000008686650	562962833	/nfs/dbraw/zinc/96/28/33/562962833.db2.gz	GKPBWXGCTCEOME-LPYMAVHISA-N	-1	1	425.470	3.853	10	30		IHEEMM
Cc1cc(=O)[n-]c(NN=CC2=C(N3CCOCC3)C(=Cc3ccc(Cl)cc3)CC2)n1	ZINC000032704160	563084345	/nfs/dbraw/zinc/08/43/45/563084345.db2.gz	LAJFUWIFBNQJGS-ZXABZMOOSA-N	-1	1	425.920	3.593	10	30		IHEEMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3C[C@@H]4CC=C[C@H]34)c([N+](=O)[O-])c2)cc1	ZINC000035404876	524693092	/nfs/dbraw/zinc/69/30/92/524693092.db2.gz	YAALJAKYHXVUNJ-LQEZZVNLSA-N	-1	1	428.470	3.768	10	30		IHEEMM
C=CCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cn2)cc1	ZINC000065320237	518937420	/nfs/dbraw/zinc/93/74/20/518937420.db2.gz	KSERGJHHKXAVAN-UHFFFAOYSA-N	-1	1	427.457	3.730	10	30		IHEEMM