smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCC(=O)[O-]	ZINC000408951734	556899317	/nfs/dbraw/zinc/89/93/17/556899317.db2.gz	MNMGNVYHGMLAQL-AWNIVKPZSA-N	-2	0	440.364	1.554	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3cccnc3)c2=O)cc1	ZINC000104214181	557322383	/nfs/dbraw/zinc/32/23/83/557322383.db2.gz	PGTGJIPJSDRKQW-JHBCHSCWSA-N	-2	0	428.430	1.417	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3ccncc3)c2=O)cc1	ZINC000104204012	557321999	/nfs/dbraw/zinc/32/19/99/557321999.db2.gz	GTFYXSJCBAJBAZ-JHBCHSCWSA-N	-2	0	428.430	1.417	40	10		IDCBRL
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)[O-]	ZINC000033793216	569259901	/nfs/dbraw/zinc/25/99/01/569259901.db2.gz	HATDPTBMWZTBED-ZEVOCZHWSA-N	-2	0	427.369	1.917	40	10		IDCBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408853120	556870045	/nfs/dbraw/zinc/87/00/45/556870045.db2.gz	PYOXFOTZQNYXAM-NYYWCZLTSA-N	-2	0	427.325	1.704	40	10		IDCBRL
COc1cc2c(cc1/C=C1\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C1=O)OCO2	ZINC000409195059	556993603	/nfs/dbraw/zinc/99/36/03/556993603.db2.gz	RBPLACJMUAJTFQ-AWNIVKPZSA-N	-2	0	426.406	1.953	40	10		IDCBRL
O=C1[N-]C(=O)C(=Cc2cc(Br)c([O-])c(I)c2)C(=O)N1	ZINC000408738236	556199960	/nfs/dbraw/zinc/19/99/60/556199960.db2.gz	SKPMQJGCGWHHEP-UHFFFAOYSA-N	-2	0	436.987	1.509	40	10		IDCBRL
COc1cc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000036613190	556507436	/nfs/dbraw/zinc/50/74/36/556507436.db2.gz	SOHSRRKWYZLCAB-OITNDJBGSA-N	-3	0	442.427	1.828	40	10		IDCBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408941577	556897001	/nfs/dbraw/zinc/89/70/01/556897001.db2.gz	XDQPIZFSPMQPJC-WUXMJOGZSA-N	-2	0	428.313	1.884	40	10		IDCBRL
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(OC)c1O	ZINC000409196317	556994523	/nfs/dbraw/zinc/99/45/23/556994523.db2.gz	YXPBAHRUTGVIHI-NTUHNPAUSA-N	-2	0	428.422	1.939	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3ccncc3)c2=O)cc1	ZINC000104204015	557321951	/nfs/dbraw/zinc/32/19/51/557321951.db2.gz	GTFYXSJCBAJBAZ-BZROSYFNSA-N	-2	0	428.430	1.417	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3cccnc3)c2=O)cc1	ZINC000104214173	557322249	/nfs/dbraw/zinc/32/22/49/557322249.db2.gz	PGTGJIPJSDRKQW-MODMUFLJSA-N	-2	0	428.430	1.417	40	10		IDCBRL
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(=O)[O-]	ZINC000033739188	569259709	/nfs/dbraw/zinc/25/97/09/569259709.db2.gz	QQFHUOJCYFBIMY-ZSOIEALJSA-N	-2	0	427.369	1.918	40	10		IDCBRL
Cn1c(=O)c(C=C2C(=O)NN=C2c2c([O-])c3ccccc3n(C)c2=O)c([O-])c2ccccc21	ZINC000100261134	557256138	/nfs/dbraw/zinc/25/61/38/557256138.db2.gz	KIRVBVJCBBKLFD-KAMYIIQDSA-N	-2	0	442.431	1.719	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3ccncc3)c2=O)cc1	ZINC000104204009	557321936	/nfs/dbraw/zinc/32/19/36/557321936.db2.gz	GTFYXSJCBAJBAZ-FVGNFYTDSA-N	-2	0	428.430	1.417	40	10		IDCBRL
O=C([O-])CCN1C(=O)/C(=C\C=C2\SC(=S)N(CCC(=O)[O-])C2=O)SC1=S	ZINC000028294907	556451032	/nfs/dbraw/zinc/45/10/32/556451032.db2.gz	NSNCIYIKGLXXSJ-FACPPWRESA-N	-2	0	432.526	1.424	40	10		IDCBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409214728	557009386	/nfs/dbraw/zinc/00/93/86/557009386.db2.gz	YHPLOBFIUHOKGV-LFYBBSHMSA-N	-2	0	428.313	1.884	40	10		IDCBRL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408937087	556896856	/nfs/dbraw/zinc/89/68/56/556896856.db2.gz	MKTZUNSDIKIVHX-WUXMJOGZSA-N	-3	0	427.325	1.674	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3ccncc3)c2=O)cc1	ZINC000104204006	557321825	/nfs/dbraw/zinc/32/18/25/557321825.db2.gz	GTFYXSJCBAJBAZ-MODMUFLJSA-N	-2	0	428.430	1.417	40	10		IDCBRL
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000408956494	556900224	/nfs/dbraw/zinc/90/02/24/556900224.db2.gz	XMMBVTXILVPYHU-NYYWCZLTSA-N	-2	0	442.296	1.604	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3cccnc3)c2=O)cc1	ZINC000104214177	557322479	/nfs/dbraw/zinc/32/24/79/557322479.db2.gz	PGTGJIPJSDRKQW-FVGNFYTDSA-N	-2	0	428.430	1.417	40	10		IDCBRL
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C(=O)OC)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000013424451	557322879	/nfs/dbraw/zinc/32/28/79/557322879.db2.gz	YRWWAAIPSFROAD-YBEGLDIGSA-N	-2	0	440.408	1.797	40	10		IDCBRL
COc1cc2c(cc1/C=C1/C(=O)[N-]C(=S)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2	ZINC000009260240	536888945	/nfs/dbraw/zinc/88/89/45/536888945.db2.gz	FMNWOWMCFBCYFH-MLPAPPSSSA-N	-2	0	426.406	1.953	40	10		IDCBRL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)[n-]n(C(=O)c3cccnc3)c2=O)cc1	ZINC000104214186	557322454	/nfs/dbraw/zinc/32/24/54/557322454.db2.gz	PGTGJIPJSDRKQW-BZROSYFNSA-N	-2	0	428.430	1.417	40	10		IDCBRL
COc1cc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000036613191	556507549	/nfs/dbraw/zinc/50/75/49/556507549.db2.gz	SOHSRRKWYZLCAB-QKNMJKLUSA-N	-3	0	442.427	1.828	40	10		IDCBRL
Cn1c(=O)c(C2=NNC(=O)C2=Cc2c([O-])c3cccnc3[nH]c2=O)c([O-])c2ccccc21	ZINC000100236401	557253884	/nfs/dbraw/zinc/25/38/84/557253884.db2.gz	AUYZEDZPYRRXEV-XFXZXTDPSA-N	-2	0	429.392	1.104	40	10		IDCBRL
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)[O-]	ZINC000033793214	569259929	/nfs/dbraw/zinc/25/99/29/569259929.db2.gz	HATDPTBMWZTBED-KSSSLANASA-N	-2	0	427.369	1.917	40	10		IDCBRL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)[O-]	ZINC000409056660	556934357	/nfs/dbraw/zinc/93/43/57/556934357.db2.gz	NEIPMUORKDBTIW-DHDCSXOGSA-N	-2	0	426.381	1.921	40	10		IDCBRL
COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c([O-])c([N+](=O)[O-])c3)C2=O)cc1	ZINC000409213340	557007853	/nfs/dbraw/zinc/00/78/53/557007853.db2.gz	SLYFOPNNHACAMQ-NTUHNPAUSA-N	-2	0	441.352	1.762	40	10		IDCBRL