smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4ccncc4CSCC[NH3+])CS[C@H]23)c(Cl)s1	ZINC000003950214	561690359	/nfs/dbraw/zinc/69/03/59/561690359.db2.gz	LTUWUNMGTLOPNC-RLQAYIIJSA-N	-1	0	602.145	1.632	10	30		KDEERM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1	ZINC000004215234	552449784	/nfs/dbraw/zinc/44/97/84/552449784.db2.gz	KMIPKYQIOVAHOP-YLGJWRNMSA-N	-1	0	506.591	1.293	10	30	fda	KDEERM
COc1cc(O)c2c3c(c4c(c2O)C(=O)[C@]2(O)C([O-])=C(C(N)=O)C(=O)C[C@]2(O)[C@H]4O)C[C@@]2(c31)C(C)=CCCC2(C)C	ZINC000005160187	561695664	/nfs/dbraw/zinc/69/56/64/561695664.db2.gz	SUWQGLGDFGHZNH-WBWZXODPSA-N	-1	0	565.575	1.782	10	30	in-vitro	KDEERM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1	ZINC000026295479	561781273	/nfs/dbraw/zinc/78/12/73/561781273.db2.gz	KMIPKYQIOVAHOP-KODYPTODSA-N	-1	0	506.591	1.293	10	30		KDEERM
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCN(/N=C\c4ccco4)C3=O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000072266880	562733036	/nfs/dbraw/zinc/73/30/36/562733036.db2.gz	YSUBQYRZZFVMTL-POZGNOPESA-N	-1	0	570.584	1.139	10	30	in-man	KDEERM
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	ZINC000077300876	574416612	/nfs/dbraw/zinc/41/66/12/574416612.db2.gz	WVTMNZAPPOMZST-RKCIHFDFSA-N	-1	0	506.592	1.611	10	30	endogenous,world	KDEERM
C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O	ZINC000253532313	195476232	/nfs/dbraw/zinc/47/62/32/195476232.db2.gz	TZPGGHIYBMWPBI-AYYNIYKESA-N	-1	0	566.644	1.871	10	30		KDEERM
C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	ZINC000253532314	195476236	/nfs/dbraw/zinc/47/62/36/195476236.db2.gz	TZPGGHIYBMWPBI-HEQDEPNLSA-N	-1	0	566.644	1.871	10	30		KDEERM
C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@@]2(C)[C@H]1CCC1=CCOC1=O	ZINC000253532315	560037995	/nfs/dbraw/zinc/03/79/95/560037995.db2.gz	TZPGGHIYBMWPBI-KNDFZNLNSA-N	-1	0	566.644	1.871	10	30		KDEERM
C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@@H](COC(=O)CC(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@]2(C)[C@@H]1CCC1=CCOC1=O	ZINC000253532316	560037997	/nfs/dbraw/zinc/03/79/97/560037997.db2.gz	TZPGGHIYBMWPBI-WQMSNUBLSA-N	-1	0	566.644	1.871	10	30		KDEERM