smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)N[C@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008618631	527560032	/nfs/dbraw/zinc/56/00/32/527560032.db2.gz	SVEJTXIHPDUQLZ-OLZOCXBDSA-N	-2	1	459.463	0.108	40	0		JCABML
Nc1nc2c(c(=O)[nH]1)N[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008618632	562948304	/nfs/dbraw/zinc/94/83/04/562948304.db2.gz	SVEJTXIHPDUQLZ-CHWSQXEVSA-N	-2	1	459.463	0.520	40	0		JCABML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008627114	562948361	/nfs/dbraw/zinc/94/83/61/562948361.db2.gz	SVEJTXIHPDUQLZ-STQMWFEESA-N	-2	1	459.463	0.108	40	0		JCABML
Nc1nc2c(c(=O)[nH]1)N[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008627115	562948349	/nfs/dbraw/zinc/94/83/49/562948349.db2.gz	SVEJTXIHPDUQLZ-QWHCGFSZSA-N	-2	1	459.463	0.520	40	0		JCABML
CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008628600	524032080	/nfs/dbraw/zinc/03/20/80/524032080.db2.gz	KCPBTDJBDDCNQE-KBPBESRZSA-N	-2	1	473.490	0.132	40	0	in-man	JCABML
CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008628601	194472417	/nfs/dbraw/zinc/47/24/17/194472417.db2.gz	KCPBTDJBDDCNQE-KGLIPLIRSA-N	-2	1	473.490	0.132	40	0	in-man	JCABML
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628703	527557845	/nfs/dbraw/zinc/55/78/45/527557845.db2.gz	ZAOSWIFZTRBHJY-KGLIPLIRSA-N	-2	1	471.474	0.281	40	0		JCABML
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628704	527558189	/nfs/dbraw/zinc/55/81/89/527558189.db2.gz	ZAOSWIFZTRBHJY-ZIAGYGMSSA-N	-2	1	471.474	0.281	40	0		JCABML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008655681	527558368	/nfs/dbraw/zinc/55/83/68/527558368.db2.gz	GOPPVQOEWUBPLM-KGLIPLIRSA-N	-2	1	487.473	0.071	40	0		JCABML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008655685	527558495	/nfs/dbraw/zinc/55/84/95/527558495.db2.gz	GOPPVQOEWUBPLM-UONOGXRCSA-N	-2	1	487.473	0.071	40	0		JCABML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008667682	569592861	/nfs/dbraw/zinc/59/28/61/569592861.db2.gz	GOPPVQOEWUBPLM-ZIAGYGMSSA-N	-2	1	487.473	0.071	40	0		JCABML
COc1c2c(cc3c1C[C@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000017045122	556210758	/nfs/dbraw/zinc/21/07/58/556210758.db2.gz	ADKBAWJVGWFRBU-WOOQEGAKSA-N	-2	1	472.410	0.202	40	0		JCABML
COc1c([O-])c2c(=O)cc(-c3ccccc3)oc2cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000031156787	291437317	/nfs/dbraw/zinc/43/73/17/291437317.db2.gz	QXIPXNZUEQYPLZ-QSUZLTIMSA-N	-2	1	460.391	0.445	40	0	biogenic,in-vitro	JCABML
CS(=O)(=O)NC[C@H]1OC[C@@H](N(Cc2ccc(C(=O)[O-])cc2)Cc2ccc(C(=O)[O-])cc2)[C@@H]1O	ZINC000077263601	560046547	/nfs/dbraw/zinc/04/65/47/560046547.db2.gz	AAZCLCFQACTXPY-AQNXPRMDSA-N	-2	1	478.523	0.763	40	0	biogenic,in-vitro	JCABML
COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095620840	569728249	/nfs/dbraw/zinc/72/82/49/569728249.db2.gz	PJAUEKWZQWLQSU-ZQUMRXHJSA-N	-2	1	478.406	0.084	40	0	endogenous,in-man	JCABML
COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000095620841	569728215	/nfs/dbraw/zinc/72/82/15/569728215.db2.gz	PJAUEKWZQWLQSU-KCJGJNNJSA-N	-2	1	478.406	0.084	40	0	endogenous,in-man	JCABML