smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(Br)c(Br)c1[O-]	ZINC000000669305	553744232	/nfs/dbraw/zinc/74/42/32/553744232.db2.gz	YGMNBTVDAPJRHV-UHFFFAOYSA-N	-2	3	450.108	2.230	50	10		JECAHL
O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1	ZINC000003067190	194223671	/nfs/dbraw/zinc/22/36/71/194223671.db2.gz	XAJSSHVFFUMVOK-UHFFFAOYSA-N	-2	3	452.517	2.467	50	10		JECAHL
COc1ccccc1C(=O)[N-]N1C(=O)/C(=C2\c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000001786676	194140205	/nfs/dbraw/zinc/14/02/05/194140205.db2.gz	YHGKQZQXXJXQFL-MSUUIHNZSA-N	-2	3	469.500	2.043	50	10		JECAHL
COc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1O	ZINC000056978330	569593767	/nfs/dbraw/zinc/59/37/67/569593767.db2.gz	ODXUGEKGBXCRCV-QGZVFWFLSA-N	-2	3	461.496	2.315	50	10		JECAHL
COc1cc(/C=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc(Br)c1[O-]	ZINC000002825385	554365985	/nfs/dbraw/zinc/36/59/85/554365985.db2.gz	SIFWDWNISFECFU-UXBLZVDNSA-N	-2	3	454.345	2.252	50	10		JECAHL
O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1	ZINC000018173455	556298088	/nfs/dbraw/zinc/29/80/88/556298088.db2.gz	XALDBMHPCVGKBP-UHFFFAOYSA-N	-2	3	460.518	2.118	50	10		JECAHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1[O-]	ZINC000015837698	556021322	/nfs/dbraw/zinc/02/13/22/556021322.db2.gz	HHTHESCEGWRIED-WUXMJOGZSA-N	-2	3	480.214	2.377	50	10		JECAHL
COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)[N-]C5=O)o3)C2=O)cc1	ZINC000032099542	556416189	/nfs/dbraw/zinc/41/61/89/556416189.db2.gz	FLRMEFCLOOEBMI-WQRHYEAKSA-N	-2	3	457.398	2.078	50	10		JECAHL
CC[C@](C)(CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCOCC1	ZINC000031924774	556411118	/nfs/dbraw/zinc/41/11/18/556411118.db2.gz	MIRSEMFKSHOLNY-JOCHJYFZSA-N	-2	3	492.554	2.332	50	10		JECAHL
COC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCO4)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-]	ZINC000012372148	521756936	/nfs/dbraw/zinc/75/69/36/521756936.db2.gz	GOJVDSNUPDDGDP-UHFFFAOYSA-N	-2	3	455.448	2.480	50	10		JECAHL
CC[C@@](C)(CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CCOCC1	ZINC000031924769	556411053	/nfs/dbraw/zinc/41/10/53/556411053.db2.gz	MIRSEMFKSHOLNY-QFIPXVFZSA-N	-2	3	492.554	2.332	50	10		JECAHL
O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1	ZINC000003067182	194223707	/nfs/dbraw/zinc/22/37/07/194223707.db2.gz	KKUVFXPXTWERON-UHFFFAOYSA-N	-2	3	481.353	2.077	50	10		JECAHL
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(Br)c(Br)c1[O-]	ZINC000013894687	555642253	/nfs/dbraw/zinc/64/22/53/555642253.db2.gz	KHPCWRVFFRFLKB-ZZXKWVIFSA-N	-2	3	450.108	2.182	50	10		JECAHL
COc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1O	ZINC000056978329	569593770	/nfs/dbraw/zinc/59/37/70/569593770.db2.gz	ODXUGEKGBXCRCV-KRWDZBQOSA-N	-2	3	461.496	2.315	50	10		JECAHL
COc1cc([N-]S(=O)(=O)c2c(C)cc(C)c(NS(C)(=O)=O)c2C)ccc1[N-]S(C)(=O)=O	ZINC000048286311	569845572	/nfs/dbraw/zinc/84/55/72/569845572.db2.gz	XAEUDDOOQPUXGY-UHFFFAOYSA-N	-2	3	491.613	2.164	50	10		JECAHL
CN1CCN(Cc2c([O-])c(CN3CCN(C)CC3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])CC1	ZINC000020113087	523906941	/nfs/dbraw/zinc/90/69/41/523906941.db2.gz	UBKFCDNRXWOUHI-UHFFFAOYSA-N	-2	3	478.593	2.366	50	10	biogenic	JECAHL