smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S	ZINC000016931357	563021112	/nfs/dbraw/zinc/02/11/12/563021112.db2.gz	MGWJFVUZXCZWFY-LCFDYFRESA-N	-1	0	432.386	3.857	10	10		IHCERM
O=C([O-])COc1cc(-c2ccncc2)nc(Nc2ccccc2C(=O)c2ccccc2)n1	ZINC000073700878	527616474	/nfs/dbraw/zinc/61/64/74/527616474.db2.gz	JJQHKJHJEMQEEI-UHFFFAOYSA-N	-1	0	426.432	3.977	10	10		IHCERM
O=C([O-])COc1cc(-c2cccnc2)nc(Nc2ccccc2C(=O)c2ccccc2)n1	ZINC000073700876	527616165	/nfs/dbraw/zinc/61/61/65/527616165.db2.gz	UJARQWSXWJUQFT-UHFFFAOYSA-N	-1	0	426.432	3.977	10	10		IHCERM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccc(F)c(F)c2)cc1	ZINC000040891826	563109934	/nfs/dbraw/zinc/10/99/34/563109934.db2.gz	WXUSNHOPQDFFEE-UHFFFAOYSA-N	-1	0	430.432	3.955	10	10		IHCERM
CN(C)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc1Br	ZINC000033321900	522131191	/nfs/dbraw/zinc/13/11/91/522131191.db2.gz	GWAOFKBEWMJXJG-KPKJPENVSA-N	-1	0	438.684	3.769	10	10		IHCERM
COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1Oc1nc(Cl)ncc1F	ZINC000020228729	557001282	/nfs/dbraw/zinc/00/12/82/557001282.db2.gz	RYCRRSDDWSXYID-ZROIWOOFSA-N	-1	0	440.818	3.531	10	10		IHCERM
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(I)o1	ZINC000020495247	526945625	/nfs/dbraw/zinc/94/56/25/526945625.db2.gz	AHADMJWHILIYEG-CLFYSBASSA-N	-1	0	442.209	3.695	10	10		IHCERM
Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1-c1ccc2c(c1)CCC2	ZINC000009208042	569511464	/nfs/dbraw/zinc/51/14/64/569511464.db2.gz	YBYWRPROFHOZKZ-UHFFFAOYSA-N	-1	0	441.487	3.874	10	10		IHCERM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2cccc(F)c2F)cc1	ZINC000040893232	563110124	/nfs/dbraw/zinc/11/01/24/563110124.db2.gz	WZNHBLZWUKXSCI-UHFFFAOYSA-N	-1	0	430.432	3.955	10	10		IHCERM
O=C([O-])CSc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(N2CCCC2)cc1	ZINC000073660658	527623125	/nfs/dbraw/zinc/62/31/25/527623125.db2.gz	YQIYECAPGDMKFH-UHFFFAOYSA-N	-1	0	429.929	3.875	10	10		IHCERM
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O	ZINC000002984421	562931444	/nfs/dbraw/zinc/93/14/44/562931444.db2.gz	OGCWBOKRFBYXTR-NVNXTCNLSA-N	-1	0	435.841	3.898	10	10		IHCERM
COc1cc(Br)cc(C=C2SC(Nc3cccc(C(=O)[O-])c3)=NC2=O)c1O	ZINC000002972836	562931390	/nfs/dbraw/zinc/93/13/90/562931390.db2.gz	UYDUEDPSEYLRAT-VGOFMYFVSA-N	-1	0	449.282	3.944	10	10		IHCERM
COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1O	ZINC000033926166	521960686	/nfs/dbraw/zinc/96/06/86/521960686.db2.gz	BDWKGDHYWHOWLD-QPEQYQDCSA-N	-1	0	431.242	3.978	10	10		IHCERM
COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(OC)c3C(=O)[O-])SC2=S)cc1	ZINC000016906150	524386440	/nfs/dbraw/zinc/38/64/40/524386440.db2.gz	ZDDBMZWBTSEEOW-XNTDXEJSSA-N	-1	0	431.491	3.816	10	10		IHCERM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccc(F)cc2F)cc1	ZINC000040395747	563100859	/nfs/dbraw/zinc/10/08/59/563100859.db2.gz	YXPIMUNGKKJYBC-UHFFFAOYSA-N	-1	0	430.432	3.955	10	10		IHCERM
COc1ccc(C=C2SC(Nc3cc(C(=O)[O-])ccc3C)=NC2=O)c(OC)c1OC	ZINC000039870069	569481970	/nfs/dbraw/zinc/48/19/70/569481970.db2.gz	FRGNHTUWHUCGMD-YBEGLDIGSA-N	-1	0	428.466	3.801	10	10		IHCERM
C[N+](C)(C)CCO[P@@](=O)([O-])Oc1ccc(NN=C2C=C(CC(=O)[O-])C=CC2=O)cc1	ZINC000022060589	525358070	/nfs/dbraw/zinc/35/80/70/525358070.db2.gz	XQACLNDQWKQEOL-UHFFFAOYSA-O	-1	0	438.397	3.637	10	10	in-vitro	IHCERM