smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C[C@@H](C(C)(C)O)O2	ZINC000014695765	563014836	/nfs/dbraw/zinc/01/48/36/563014836.db2.gz	YOKJEIDBLPWOSL-IBGZPJMESA-N	0	2	438.476	4.160	1	10	in-vitro	IICFLN
COc1ccc2[nH]c(CN3CCc4cc(Br)ccc43)c(CCNC(C)=O)c2c1	ZINC000040379495	563099484	/nfs/dbraw/zinc/09/94/84/563099484.db2.gz	BAJRMGIGHLXDAM-UHFFFAOYSA-N	0	2	442.357	4.180	1	10		IICFLN
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C[C@H](C(C)(C)O)O2	ZINC000014695767	563014784	/nfs/dbraw/zinc/01/47/84/563014784.db2.gz	YOKJEIDBLPWOSL-LJQANCHMSA-N	0	2	438.476	4.160	1	10	in-vitro	IICFLN
O=C(Nc1ccc(Cl)cc1)c1ccccc1NS(=O)(=O)c1cccc2nsnc21	ZINC000028870615	563067509	/nfs/dbraw/zinc/06/75/09/563067509.db2.gz	CJRCDELEMCPVQN-UHFFFAOYSA-N	0	2	444.925	4.398	1	10		IICFLN
O=S(=O)(Nc1nc(-c2cc(O)c(O)c(O)c2)cs1)c1ccc(Cl)cc1Cl	ZINC000001661921	562924303	/nfs/dbraw/zinc/92/43/03/562924303.db2.gz	BGTOVQYRMXIYEM-UHFFFAOYSA-N	0	2	433.294	4.035	1	10		IICFLN
O=C(COc1ccccc1)N[C@@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000040409654	563101611	/nfs/dbraw/zinc/10/16/11/563101611.db2.gz	KSMJXTXIJMOCFN-QFIPXVFZSA-N	0	2	429.432	4.133	1	10		IICFLN
CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)C1=Cc1c(C)cc2[nH+]c3ccccc3n2c1O	ZINC000063539402	563152290	/nfs/dbraw/zinc/15/22/90/563152290.db2.gz	CIYPTMSDKNRLGL-LDADJPATSA-N	0	2	426.432	4.006	1	10		IICFLN
O=C(Nc1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1cccc2nsnc21	ZINC000028870609	563067556	/nfs/dbraw/zinc/06/75/56/563067556.db2.gz	RQNYBHICPSQZPP-UHFFFAOYSA-N	0	2	444.925	4.398	1	10		IICFLN
O=C([O-])CNC(=O)c1ccc(NC(=S)Nc2c3ccccc3[nH+]c3ccccc32)cc1	ZINC000096928652	563198377	/nfs/dbraw/zinc/19/83/77/563198377.db2.gz	FTOLWZGKXWECMO-UHFFFAOYSA-N	0	2	430.489	4.011	1	10		IICFLN
O=C(COc1ccccc1)N[C@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000040409658	563101628	/nfs/dbraw/zinc/10/16/28/563101628.db2.gz	KSMJXTXIJMOCFN-JOCHJYFZSA-N	0	2	429.432	4.133	1	10		IICFLN