smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000059426687	554395145	/nfs/dbraw/zinc/39/51/45/554395145.db2.gz	PIIFKOYRFHCGNS-WUXMJOGZSA-N	-2	1	500.530	4.237	40	10		KICBML
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccc([O-])c(O)c2C3=O)c(S(=O)(=O)[O-])c1	ZINC000068601187	553592414	/nfs/dbraw/zinc/59/24/14/553592414.db2.gz	NHUODSVVKYFLHQ-UHFFFAOYSA-N	-3	1	610.622	4.471	40	10		KICBML
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(I)c3[O-])C2=O)c1	ZINC000100110838	554221489	/nfs/dbraw/zinc/22/14/89/554221489.db2.gz	FJSGHXLQXVFQAQ-AUWJEWJLSA-N	-2	1	541.139	4.043	40	10		KICBML
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)cc(I)c1[O-]	ZINC000100215844	554250392	/nfs/dbraw/zinc/25/03/92/554250392.db2.gz	OBMKPSDWCUPIEN-WUXMJOGZSA-N	-2	1	591.981	4.188	40	10		KICBML
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000100455556	554395992	/nfs/dbraw/zinc/39/59/92/554395992.db2.gz	QHBOZOKFGOGLEE-WUXMJOGZSA-N	-2	1	544.981	4.346	40	10		KICBML
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(Cl)cc(I)c1[O-]	ZINC000100455570	554396065	/nfs/dbraw/zinc/39/60/65/554396065.db2.gz	AGASUPHWKJLDIO-WUXMJOGZSA-N	-2	1	547.530	4.079	40	10		KICBML
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)cc(I)c1[O-]	ZINC000100455587	554396025	/nfs/dbraw/zinc/39/60/25/554396025.db2.gz	MVPIAHGQQIHWIN-SDQBBNPISA-N	-2	1	547.530	4.079	40	10		KICBML
COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)c(Cl)c1	ZINC000101653345	554817682	/nfs/dbraw/zinc/81/76/82/554817682.db2.gz	IOBOFGRZRMCAKG-UHFFFAOYSA-N	-2	1	605.430	4.009	40	10		KICBML
CCOc1ccc(OCC)c(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)cc(I)c3[O-])C2=O)c1	ZINC000103845551	571363267	/nfs/dbraw/zinc/36/32/67/571363267.db2.gz	MWODXZAWQOWULO-ZSOIEALJSA-N	-2	1	601.191	4.223	40	10		KICBML
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(Br)c(Br)c1[O-]	ZINC000103891208	571368730	/nfs/dbraw/zinc/36/87/30/571368730.db2.gz	WFNZMSNEBHZLKH-KPKJPENVSA-N	-2	1	528.128	4.121	40	10		KICBML
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cc(I)cc(I)c1[O-]	ZINC000150383371	571467772	/nfs/dbraw/zinc/46/77/72/571467772.db2.gz	IBQCEAIYWBWGMO-WUXMJOGZSA-N	-2	1	638.981	4.030	40	10		KICBML
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3cccc4cccnc43)c([O-])c3ncccc23)cc1	ZINC000256055641	572305312	/nfs/dbraw/zinc/30/53/12/572305312.db2.gz	OHHDBNWXTHNWLE-UHFFFAOYSA-N	-2	1	505.577	4.431	40	10		KICBML
COc1cc(C=C2SC(=S)[N-]C2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408533406	572183153	/nfs/dbraw/zinc/18/31/53/572183153.db2.gz	YLLOYPHRBMSNDU-NVNXTCNLSA-N	-2	1	527.361	4.066	40	10		KICBML