smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1ccc(-n2c(C)cc(C=C(Sc3n[n-]c(CC)n3)C(=O)[O-])c2C)cc1	ZINC000408630917	556001620	/nfs/dbraw/zinc/00/16/20/556001620.db2.gz	DRZWWSMGENAEKE-PDGQHHTCSA-N	-2	3	440.525	4.169	40	10		IICBHL
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cc(Br)c([O-])cc1O	ZINC000083330494	556663860	/nfs/dbraw/zinc/66/38/60/556663860.db2.gz	XSFIDHRRLQNVCP-VZUCSPMQSA-N	-2	3	437.633	4.020	40	10		IICBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Cl)c1[O-]	ZINC000408891594	556879269	/nfs/dbraw/zinc/87/92/69/556879269.db2.gz	SYFBLWGNUJSJNB-AWNIVKPZSA-N	-2	3	435.263	4.073	40	10		IICBHL
O=C1[N-]C(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)/C1=C/c1cc(Cl)ccc1[O-]	ZINC000408885513	556877970	/nfs/dbraw/zinc/87/79/70/556877970.db2.gz	BFVQJFDJHLQPCN-DEDYPNTBSA-N	-2	3	448.862	4.291	40	10		IICBHL
Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1	ZINC000016310461	556599353	/nfs/dbraw/zinc/59/93/53/556599353.db2.gz	DMSXYRNPRRGAPO-UHFFFAOYSA-N	-2	3	430.551	4.213	40	10		IICBHL
O=C1[N-]C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc([O-])c(Cl)c1	ZINC000408776950	556850573	/nfs/dbraw/zinc/85/05/73/556850573.db2.gz	TUGYXPBIFVLSON-BJMVGYQFSA-N	-2	3	427.696	4.184	40	10		IICBHL
CCCc1nc(SC(=Cc2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)[O-])n[n-]1	ZINC000408631391	556002833	/nfs/dbraw/zinc/00/28/33/556002833.db2.gz	IIVCFZBOHTUVOY-BOPFTXTBSA-N	-3	3	426.498	4.081	40	10		IICBHL
CCCc1nc(SC(=Cc2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)[O-])n[n-]1	ZINC000408633528	556008319	/nfs/dbraw/zinc/00/83/19/556008319.db2.gz	ZKGZSVGYRORDIG-GIJQJNRQSA-N	-2	3	426.498	4.111	40	10		IICBHL
CCCc1nc(SC(=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C(=O)[O-])n[n-]1	ZINC000408632154	556005301	/nfs/dbraw/zinc/00/53/01/556005301.db2.gz	OCPQJHPUPUXSKQ-BOPFTXTBSA-N	-2	3	427.486	4.291	40	10		IICBHL
O=C1C=CC(=NNc2cccc(C(F)(F)F)c2)C=C1C=Cc1nc(=O)[n-]c([O-])c1[N+](=O)[O-]	ZINC000108929855	569260923	/nfs/dbraw/zinc/26/09/23/569260923.db2.gz	DLQDIIPAPXIZQA-OMOHLZNYSA-N	-2	3	447.329	4.282	40	10		IICBHL
CCc1nc(SC(=Cc2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C(=O)[O-])n[n-]1	ZINC000408631194	556002567	/nfs/dbraw/zinc/00/25/67/556002567.db2.gz	FWSMBHAINWEALA-WOJGMQOQSA-N	-2	3	440.525	4.087	40	10		IICBHL
CC(C)c1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000409231164	557023002	/nfs/dbraw/zinc/02/30/02/557023002.db2.gz	IJCLZFMNSHMWAN-OQLLNIDSSA-N	-2	3	445.338	4.109	40	10		IICBHL
O=C1C=CC(=NNc2cccc3ccccc32)C=C1C=Cc1nc(=O)[n-]c([O-])c1[N+](=O)[O-]	ZINC000105510001	569260501	/nfs/dbraw/zinc/26/05/01/569260501.db2.gz	XIRGGSTWFUQYCM-GLGGBJCQSA-N	-2	3	429.392	4.416	40	10		IICBHL
CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc(Cl)c1[O-]	ZINC000409343304	557070535	/nfs/dbraw/zinc/07/05/35/557070535.db2.gz	GIJRUSVRHWXZOL-JYRVWZFOSA-N	-2	3	440.955	4.052	40	10		IICBHL
CCc1ccc(N2C(=O)C(=Cc3ccc([O-])c(Br)c3)C(=O)[N-]C2=S)cc1	ZINC000038173131	569260194	/nfs/dbraw/zinc/26/01/94/569260194.db2.gz	HTHDBPJPVZEJKC-NTEUORMPSA-N	-2	3	431.311	4.389	40	10		IICBHL
CCCc1nc(SC(=Cc2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C(=O)[O-])n[n-]1	ZINC000408633489	556008283	/nfs/dbraw/zinc/00/82/83/556008283.db2.gz	ZCCWMKPCVOJSGR-BOPFTXTBSA-N	-3	3	426.498	4.081	40	10		IICBHL
CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Br)c1[O-]	ZINC000038168166	569260173	/nfs/dbraw/zinc/26/01/73/569260173.db2.gz	SCIAQYJWBIFAJR-JYRVWZFOSA-N	-2	3	447.310	4.225	40	10		IICBHL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1[O-]	ZINC000016688228	557475463	/nfs/dbraw/zinc/47/54/63/557475463.db2.gz	FMBBWTNLVMUDTR-MDWZMJQESA-N	-2	3	431.242	4.060	40	10		IICBHL
CC(C)c1cc([N-]S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1[O-]	ZINC000026787029	557248885	/nfs/dbraw/zinc/24/88/85/557248885.db2.gz	VAYPNQOMDLHOPB-UHFFFAOYSA-N	-2	3	431.535	4.149	40	10		IICBHL
O=C1[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C(=O)/C1=C\c1cc(Cl)ccc1[O-]	ZINC000408938235	556897230	/nfs/dbraw/zinc/89/72/30/556897230.db2.gz	PMQVGQUWMWMVNX-WDZFZDKYSA-N	-2	3	445.180	4.384	40	10		IICBHL
O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc([O-])c(Cl)c1	ZINC000408772831	556847885	/nfs/dbraw/zinc/84/78/85/556847885.db2.gz	RREDYDIQDYGDNC-RMKNXTFCSA-N	-2	3	427.696	4.184	40	10		IICBHL