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)[n-]1)N[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004228238	571686122	/nfs/dbraw/zinc/68/61/22/571686122.db2.gz	MSTNYGQPCMXVAQ-NWDGAFQWSA-N	-3	3	445.436	-0.282	40	0	endogenous,world	IBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706870	556063626	/nfs/dbraw/zinc/06/36/26/556063626.db2.gz	RXJFSLQVMGYQEL-RDBSUJKOSA-N	-3	3	439.421	-0.954	40	0		IBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706871	556063581	/nfs/dbraw/zinc/06/35/81/556063581.db2.gz	RXJFSLQVMGYQEL-HZSPNIEDSA-N	-3	3	439.421	-0.954	40	0		IBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706872	556063568	/nfs/dbraw/zinc/06/35/68/556063568.db2.gz	RXJFSLQVMGYQEL-MCIONIFRSA-N	-3	3	439.421	-0.954	40	0		IBABHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706873	556063681	/nfs/dbraw/zinc/06/36/81/556063681.db2.gz	RXJFSLQVMGYQEL-MGPQQGTHSA-N	-3	3	439.421	-0.954	40	0		IBABHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000015721206	556545045	/nfs/dbraw/zinc/54/50/45/556545045.db2.gz	RXJFSLQVMGYQEL-IHRRRGAJSA-N	-3	3	439.421	-0.954	40	0		IBABHL
O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc([O-])cc2)oc2cc([O-])cc([O-])c12	ZINC000036389504	565109787	/nfs/dbraw/zinc/10/97/87/565109787.db2.gz	JPUKWEQWGBDDQB-LQSBFMDOSA-N	-3	3	448.380	-0.245	40	0	endogenous,in-man	IBABHL
O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc([O-])c12	ZINC000036389504	565109784	/nfs/dbraw/zinc/10/97/84/565109784.db2.gz	JPUKWEQWGBDDQB-LQSBFMDOSA-N	-2	3	448.380	-0.245	40	0	endogenous,in-man	IBABHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c[nH]1	ZINC000223284378	557455711	/nfs/dbraw/zinc/45/57/11/557455711.db2.gz	LNNQDIYWSJUEAL-UHFFFAOYSA-N	-2	3	428.492	-0.631	40	0		IBABHL
CN(C)CCOC(=O)[C@@H]1[C@H]2C=C[C@H]([C@@H](C(=O)OCCN(C)C)[C@H]2C(=O)[O-])[C@@H]1C(=O)[O-]	ZINC000247985217	569206854	/nfs/dbraw/zinc/20/68/54/569206854.db2.gz	KIOMUCOGULCZIB-OSLXHZNNSA-N	-2	3	426.466	-0.354	40	0		IBABHL
C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)[O-])CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257293643	568708315	/nfs/dbraw/zinc/70/83/15/568708315.db2.gz	QQNLXSLIRXEYLH-LXIYXOSZSA-N	-2	3	442.444	-0.646	40	0		IBABHL