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)C[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000001637602	562923454	/nfs/dbraw/zinc/92/34/54/562923454.db2.gz	ZUQBAQVRAURMCL-WFASDCNBSA-N	-3	3	443.460	0.617	10	0	in-vivo	ICAEHL
Nc1nc2c(c(=O)[n-]1)C[C@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004658141	562943455	/nfs/dbraw/zinc/94/34/55/562943455.db2.gz	ZUQBAQVRAURMCL-SWLSCSKDSA-N	-3	3	443.460	0.617	10	0		ICAEHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000004658144	562943470	/nfs/dbraw/zinc/94/34/70/562943470.db2.gz	ZUQBAQVRAURMCL-IUODEOHRSA-N	-3	3	443.460	0.617	10	0	in-vivo	ICAEHL
Nc1nc2c(c(=O)[n-]1)C[C@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])o1)CN2	ZINC000006142389	562946214	/nfs/dbraw/zinc/94/62/14/562946214.db2.gz	XRFATXPLBQDDGE-CABZTGNLSA-N	-3	3	433.421	0.210	10	0		ICAEHL
Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000008642279	562960158	/nfs/dbraw/zinc/96/01/58/562960158.db2.gz	CPVRCGLCOADOPV-ZDUSSCGKSA-N	-3	3	432.437	0.027	10	0		ICAEHL
Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc[n+]1Cc1cnc(C)[n-]c1=O	ZINC000013520374	560218389	/nfs/dbraw/zinc/21/83/89/560218389.db2.gz	FBFAORFKQFQJGN-UHFFFAOYSA-O	-3	3	426.304	0.965	10	0	in-vitro	ICAEHL
Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s2)c(=O)[n-]1	ZINC000013737686	563002568	/nfs/dbraw/zinc/00/25/68/563002568.db2.gz	XZEOVCAIZUBENT-VIFPVBQESA-N	-3	3	438.466	0.088	10	0		ICAEHL
CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccc([O-])cc1)C(=O)[O-]	ZINC000028631229	568838820	/nfs/dbraw/zinc/83/88/20/568838820.db2.gz	IHVRJTCVMKJNRP-IAGOWNOFSA-N	-2	3	445.476	0.188	10	0		ICAEHL
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccc([O-])cc1)C(=O)[O-]	ZINC000028631232	568838810	/nfs/dbraw/zinc/83/88/10/568838810.db2.gz	IHVRJTCVMKJNRP-SJORKVTESA-N	-2	3	445.476	0.188	10	0		ICAEHL
CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)c1ccc([O-])cc1)C(=O)[O-]	ZINC000028631233	568838815	/nfs/dbraw/zinc/83/88/15/568838815.db2.gz	IHVRJTCVMKJNRP-DLBZAZTESA-N	-2	3	445.476	0.188	10	0		ICAEHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000065743144	556837810	/nfs/dbraw/zinc/83/78/10/556837810.db2.gz	ZIXNNHANGXIXPX-YUELXQCFSA-N	-3	3	443.460	0.146	10	0	in-vitro	ICAEHL
Nc1nc2c(c(=O)[n-]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000065743145	556837775	/nfs/dbraw/zinc/83/77/75/556837775.db2.gz	ZIXNNHANGXIXPX-SNPRPXQTSA-N	-3	3	443.460	0.146	10	0	in-vitro	ICAEHL
C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)c1ccc([O-])cc1)O[C@@H]1C[C@@H](C(=O)[O-])C[C@H](O)[C@]1(O)C2=O	ZINC000096023681	557163000	/nfs/dbraw/zinc/16/30/00/557163000.db2.gz	ABMLTSFSLUQUFY-XUAJAPSHSA-N	-2	3	436.413	0.225	10	0	biogenic	ICAEHL
O=C([O-])[C@@H]1O[C@H](Oc2cc([O-])c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247344987	291317415	/nfs/dbraw/zinc/31/74/15/291317415.db2.gz	BDCRTIDKZGEVEN-AIRNPFOWSA-N	-2	3	448.380	0.075	10	0	in-man	ICAEHL
O=C([O-])[C@@H]1O[C@@H](Oc2cc([O-])c3c(c2)O[C@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247345008	291317420	/nfs/dbraw/zinc/31/74/20/291317420.db2.gz	BDCRTIDKZGEVEN-CCKWCTAISA-N	-2	3	448.380	0.075	10	0	in-man	ICAEHL
O=C([O-])[C@@H]1O[C@@H](Oc2cc([O-])c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247345016	291317534	/nfs/dbraw/zinc/31/75/34/291317534.db2.gz	BDCRTIDKZGEVEN-JKELCNRMSA-N	-2	3	448.380	0.075	10	0	in-man	ICAEHL
O=C([O-])[C@@H]1O[C@H](Oc2cc([O-])c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000247345090	291317542	/nfs/dbraw/zinc/31/75/42/291317542.db2.gz	BDCRTIDKZGEVEN-YBTGAFFXSA-N	-2	3	448.380	0.075	10	0	in-man	ICAEHL