smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000028707608	553843723	/nfs/dbraw/zinc/84/37/23/553843723.db2.gz	CAYNQHPLZNPBIO-MNUOIFNESA-N	1	1	644.737	0.048	10	0	in-vivo	KCAEMO
CC[N@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000030726592	560090824	/nfs/dbraw/zinc/09/08/24/560090824.db2.gz	BQMFTYVYHRJVMQ-JJQLKCKLSA-N	1	1	509.640	0.842	10	0	biogenic,in-vitro	KCAEMO
CC[N@H+]1C[C@]2(COC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000030726676	560090873	/nfs/dbraw/zinc/09/08/73/560090873.db2.gz	STJQAAPRZLERIZ-JJQLKCKLSA-N	1	1	509.640	0.842	10	0	biogenic,in-vitro	KCAEMO
COC(=O)c1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc(C(=O)OC)c1	ZINC000071788500	553639519	/nfs/dbraw/zinc/63/95/19/553639519.db2.gz	MTDNEJOEDDAAQY-SGNDLWITSA-N	1	1	609.684	0.507	10	0		KCAEMO
C[N@@H+](CCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	ZINC000072131560	553643142	/nfs/dbraw/zinc/64/31/42/553643142.db2.gz	WETMONLFOJVEKD-UHFFFAOYSA-N	1	1	597.759	0.691	10	0	in-vitro	KCAEMO
COC(=O)[C@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)[N@@H+](CC3CC3)CC[C@]425)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311532	553662639	/nfs/dbraw/zinc/66/26/39/553662639.db2.gz	YNIGHJDOOLBUBT-PPJWXUBYSA-N	1	1	657.669	0.892	10	0	in-vitro	KCAEMO
CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@@H+](Cc1ccccc1)C3)[C@H](O)[C@@H]2O	ZINC000097976511	553970729	/nfs/dbraw/zinc/97/07/29/553970729.db2.gz	LEZNDXIZQCMTRL-VTMLMQFPSA-N	1	1	572.703	0.131	10	0		KCAEMO
CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)[N@H+](Cc1ccccc1)C3)[C@H](O)[C@@H]2O	ZINC000097976511	553970725	/nfs/dbraw/zinc/97/07/25/553970725.db2.gz	LEZNDXIZQCMTRL-VTMLMQFPSA-N	1	1	572.703	0.131	10	0		KCAEMO
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000103564622	555450143	/nfs/dbraw/zinc/45/01/43/555450143.db2.gz	SYJIRHFYUNCRMF-QORCZRPOSA-N	1	1	580.734	0.048	10	0		KCAEMO
CC(C)C[N@H+]1C[C@@H](O)CNS(=O)(=O)c2ccc(N3CCOCC3)cc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1	ZINC000108318016	571423283	/nfs/dbraw/zinc/42/32/83/571423283.db2.gz	UNXUZAVXAWMKBF-JCUDRXCFSA-N	1	1	513.657	0.015	10	0		KCAEMO
O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21	ZINC000225395494	571764877	/nfs/dbraw/zinc/76/48/77/571764877.db2.gz	KQINNWKWZLVKLZ-HIAVRWOZSA-N	1	1	591.683	0.288	10	0		KCAEMO
O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21	ZINC000225395494	571764875	/nfs/dbraw/zinc/76/48/75/571764875.db2.gz	KQINNWKWZLVKLZ-HIAVRWOZSA-N	1	1	591.683	0.288	10	0		KCAEMO