smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCO4)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000012372147	521757023	/nfs/dbraw/zinc/75/70/23/521757023.db2.gz	PATPCXPYQKSOJB-UHFFFAOYSA-N	-2	3	441.421	2.469	50	10		IECAHL
Cn1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cn1	ZINC000096220913	569386778	/nfs/dbraw/zinc/38/67/78/569386778.db2.gz	HZBVFOJFOUNIPO-NSHDSACASA-N	-2	3	436.376	2.457	50	10	biogenic	IECAHL
O=C1[N-]C(=O)c2cc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21	ZINC000008835919	569477991	/nfs/dbraw/zinc/47/79/91/569477991.db2.gz	POVFWFAGGUSENJ-UHFFFAOYSA-N	-2	3	432.413	2.146	50	10		IECAHL
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000019863650	556934181	/nfs/dbraw/zinc/93/41/81/556934181.db2.gz	KINCSDVYYXRSBG-VBQJREDUSA-N	-2	3	425.319	2.404	50	10		IECAHL
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1	ZINC000170620751	557217230	/nfs/dbraw/zinc/21/72/30/557217230.db2.gz	KINCSDVYYXRSBG-CPUCHLNUSA-N	-2	3	425.319	2.404	50	10		IECAHL
Cn1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c([O-])c(-c5ccc(O)c(O)c5)oc-4c32)cn1	ZINC000096220915	569386763	/nfs/dbraw/zinc/38/67/63/569386763.db2.gz	HZBVFOJFOUNIPO-LLVKDONJSA-N	-2	3	436.376	2.457	50	10	biogenic	IECAHL
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000036083123	556592644	/nfs/dbraw/zinc/59/26/44/556592644.db2.gz	KINCSDVYYXRSBG-CKEIUWERSA-N	-2	3	425.319	2.404	50	10		IECAHL
CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@H](c2ccccc2O)C1	ZINC000009060559	569499501	/nfs/dbraw/zinc/49/95/01/569499501.db2.gz	BTBAKNAPNFSDIG-KRWDZBQOSA-N	-2	3	431.470	2.306	50	10		IECAHL
COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1c(C)cc(C)c(NS(C)(=O)=O)c1C	ZINC000095997436	569378932	/nfs/dbraw/zinc/37/89/32/569378932.db2.gz	RPPLHVFAXYTZCK-UHFFFAOYSA-N	-2	3	442.515	2.276	50	10		IECAHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1[O-]	ZINC000013562084	556517917	/nfs/dbraw/zinc/51/79/17/556517917.db2.gz	KAEMEHJBNLPEHH-GHXNOFRVSA-N	-2	3	436.205	2.467	50	10		IECAHL
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(Br)c(Br)c1[O-]	ZINC000016688137	556626051	/nfs/dbraw/zinc/62/60/51/556626051.db2.gz	AIHHPFXIXVZOMU-UHFFFAOYSA-N	-2	3	434.040	2.065	50	10		IECAHL
O=C1N[C@H](c2cc([N+](=O)[O-])ccc2[O-])C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1	ZINC000019863657	556934151	/nfs/dbraw/zinc/93/41/51/556934151.db2.gz	KINCSDVYYXRSBG-JJRVBVJISA-N	-2	3	425.319	2.404	50	10		IECAHL
CS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)CCC(=O)[O-])[C@@H](c2ccccc2O)C1	ZINC000009060560	569499492	/nfs/dbraw/zinc/49/94/92/569499492.db2.gz	BTBAKNAPNFSDIG-QGZVFWFLSA-N	-2	3	431.470	2.306	50	10		IECAHL