smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3C[C@](C)(N)C(=O)[C@@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008437097	560208975	/nfs/dbraw/zinc/20/89/75/560208975.db2.gz	LXNLHPYBLNFMEH-XXXNSVIPSA-N	-2	3	543.359	-0.835	10	0	in-vitro	KBAEHL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@@H]3C[C@](C)(N)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008437106	560209002	/nfs/dbraw/zinc/20/90/02/560209002.db2.gz	LXNLHPYBLNFMEH-VRLCQRPESA-N	-2	3	543.359	-0.835	10	0	in-vitro	KBAEHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008552069	560209462	/nfs/dbraw/zinc/20/94/62/560209462.db2.gz	ZAOGJXDWOQXFBW-KKUMJFAQSA-N	-4	3	574.551	-0.932	10	0	endogenous,in-vitro	KBAEHL
O=c1[n-]c(=S)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000071296342	553634891	/nfs/dbraw/zinc/63/48/91/553634891.db2.gz	DFGBPSGNGNHNQM-XVFCMESISA-N	-5	3	534.216	-0.016	10	0	in-vitro	KBAEHL
C[C@@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077301206	553661025	/nfs/dbraw/zinc/66/10/25/553661025.db2.gz	GDXSOVRKFBJUDZ-IVYXBCMGSA-N	-2	3	541.966	-0.394	10	0	in-vitro	KBAEHL
C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077301211	553661077	/nfs/dbraw/zinc/66/10/77/553661077.db2.gz	GDXSOVRKFBJUDZ-XDZPIWCFSA-N	-2	3	541.966	-0.394	10	0	in-vitro	KBAEHL
CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000085603384	553685103	/nfs/dbraw/zinc/68/51/03/553685103.db2.gz	YMDOKCNVHRLQKQ-LFBFJMOVSA-N	-2	3	670.745	-0.131	10	0		KBAEHL
O=c1[n-]c(=S)ccn1[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000098052580	554176047	/nfs/dbraw/zinc/17/60/47/554176047.db2.gz	DFGBPSGNGNHNQM-JBBNEOJLSA-N	-5	3	534.216	-0.428	10	0	in-vitro	KBAEHL
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000137386633	571450276	/nfs/dbraw/zinc/45/02/76/571450276.db2.gz	VPKCCODFKUZEMT-KZVLABISSA-N	-3	3	587.671	-0.575	10	0		KBAEHL