smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCn1c2ccccc2c([O-])c(C2=Nc3ccccc3S(=O)(=O)[N-]2)c1=O	ZINC000100504352	557411332	/nfs/dbraw/zinc/41/13/32/557411332.db2.gz	WTDFQKBZXMCHKZ-UHFFFAOYSA-N	-2	0	439.537	4.048	50	30		IIEARL
C=CCSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1	ZINC000103684054	557440259	/nfs/dbraw/zinc/44/02/59/557440259.db2.gz	FWRVHDXLBOZJQM-NBVRZTHBSA-N	-2	0	444.520	4.241	50	30		IIEARL
C=CCSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1	ZINC000100790596	556672920	/nfs/dbraw/zinc/67/29/20/556672920.db2.gz	FWRVHDXLBOZJQM-JXAWBTAJSA-N	-2	0	444.520	4.241	50	30		IIEARL
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1	ZINC000100527859	520899085	/nfs/dbraw/zinc/89/90/85/520899085.db2.gz	XXKWZNSXYQAICN-JJIBRWJFSA-N	-2	0	439.884	4.352	50	30		IIEARL
COC(=O)C[C@H](c1ccc(-c2ccccc2C(=O)[O-])o1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000217752550	569452813	/nfs/dbraw/zinc/45/28/13/569452813.db2.gz	XHJGLSMQXZFITN-QGZVFWFLSA-N	-2	0	446.411	4.183	50	30	biogenic	IIEARL
CCOC(=O)C1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1	ZINC000058263999	520547975	/nfs/dbraw/zinc/54/79/75/520547975.db2.gz	WTYUUMHLQSLPIT-UHWBUFEVSA-N	-2	0	434.444	4.092	50	30		IIEARL
O=C([O-])c1ccc(/C=C2\CN(c3ccccn3)C/C(=C/c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000097096866	526360803	/nfs/dbraw/zinc/36/08/03/526360803.db2.gz	BPNHSIDVWLUFCG-VOKWCDJLSA-N	-2	0	440.455	4.034	50	30		IIEARL
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1	ZINC000102545456	557348755	/nfs/dbraw/zinc/34/87/55/557348755.db2.gz	DWALJTUBOCKETF-MRJHHRETSA-N	-2	0	429.428	4.020	50	30		IIEARL
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@@H]2c2ccccc2)cc1	ZINC000104106666	557450375	/nfs/dbraw/zinc/45/03/75/557450375.db2.gz	MRWYOYBBMJBIBA-JBCNATCCSA-N	-2	0	429.428	4.020	50	30		IIEARL
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000009510820	569297068	/nfs/dbraw/zinc/29/70/68/569297068.db2.gz	OINGMELHZJYFNY-ULJHMMPZSA-N	-2	0	439.884	4.352	50	30		IIEARL
COC(=O)C[C@@H](c1ccc(-c2ccccc2C(=O)[O-])o1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000217752635	569452822	/nfs/dbraw/zinc/45/28/22/569452822.db2.gz	XHJGLSMQXZFITN-KRWDZBQOSA-N	-2	0	446.411	4.183	50	30	biogenic	IIEARL
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)[O-])c2)cc1	ZINC000102545444	557348694	/nfs/dbraw/zinc/34/86/94/557348694.db2.gz	DWALJTUBOCKETF-JBCNATCCSA-N	-2	0	429.428	4.020	50	30		IIEARL
N=C(NN=Cc1cc(Cl)cc(Cl)c1[O-])NN=Cc1cc(Cl)cc(Cl)c1[O-]	ZINC000096027687	569380756	/nfs/dbraw/zinc/38/07/56/569380756.db2.gz	VRJDYXYYOSTRAE-OXAZHYLESA-N	-2	0	435.098	4.193	50	30		IIEARL
O=S(=O)(c1ccc([O-])c(/N=C/c2ccc[nH]2)c1)c1ccc([O-])c(/N=C/c2ccc[nH]2)c1	ZINC000001232652	568759876	/nfs/dbraw/zinc/75/98/76/568759876.db2.gz	XAPUOLQWDAGEFZ-BKHCZYBLSA-N	-2	0	434.477	4.088	50	30		IIEARL
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C(=O)[O-])cc3)[C@H]2c2ccccc2)cc1	ZINC000104106660	557450392	/nfs/dbraw/zinc/45/03/92/557450392.db2.gz	MRWYOYBBMJBIBA-MRJHHRETSA-N	-2	0	429.428	4.020	50	30		IIEARL
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000013576801	520898640	/nfs/dbraw/zinc/89/86/40/520898640.db2.gz	USYSKAGSYWEZQY-ULJHMMPZSA-N	-2	0	439.884	4.352	50	30		IIEARL
O=C(/C=C/c1ccc(Br)cc1)c1c([O-])nc([O-])n(CCC2=CCCCC2)c1=O	ZINC000009235358	569514076	/nfs/dbraw/zinc/51/40/76/569514076.db2.gz	AOYAYWVTCBLSGN-DHZHZOJOSA-N	-2	0	445.313	4.204	50	30		IIEARL
[O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccco1	ZINC000017014588	556653032	/nfs/dbraw/zinc/65/30/32/556653032.db2.gz	VYGPYHFYGZRXRF-OMCISZLKSA-N	-2	0	444.108	4.313	50	30		IIEARL
[O-]C(c1cc(C([O-])(C(F)(F)F)C(F)(F)F)c(F)cc1O)(C(F)(F)F)C(F)(F)F	ZINC000033355236	557130444	/nfs/dbraw/zinc/13/04/44/557130444.db2.gz	SRCIPCBMDVGBKL-UHFFFAOYSA-N	-2	0	444.143	4.156	50	30		IIEARL
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccccc1C(=O)[O-]	ZINC000100527856	557454202	/nfs/dbraw/zinc/45/42/02/557454202.db2.gz	USYSKAGSYWEZQY-JJIBRWJFSA-N	-2	0	439.884	4.352	50	30		IIEARL