smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O[C@@H]1[C@H](O)[C@@H](CNC(=S)NCC[NH+]2CCOCC2)O[C@H]1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1	ZINC000035955954	291683379	/nfs/dbraw/zinc/68/33/79/291683379.db2.gz	WZQSCGMHSJGHBL-OGWHTMIXSA-N	1	2	547.556	0.463	10	0		KCAELO
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](C(=O)NCCNc1cccc2c1cccc2S(=O)(=O)[O-])[C@H](C)O	ZINC000085591319	553684934	/nfs/dbraw/zinc/68/49/34/553684934.db2.gz	HBAYCYNIUHZIOH-HNOASDITSA-N	1	2	716.862	0.445	10	0		KCAELO
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](C(=O)NCCNc1cccc2c1cccc2S(=O)(=O)[O-])[C@H](C)O	ZINC000085591319	553684932	/nfs/dbraw/zinc/68/49/32/553684932.db2.gz	HBAYCYNIUHZIOH-HNOASDITSA-N	1	2	716.862	0.445	10	0		KCAELO
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](C(=O)NCCNc1cccc2c1cccc2S(=O)(=O)[O-])[C@@H](C)O	ZINC000085591321	553684880	/nfs/dbraw/zinc/68/48/80/553684880.db2.gz	HBAYCYNIUHZIOH-ZAFYXXPVSA-N	1	2	716.862	0.445	10	0		KCAELO
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](C(=O)NCCNc1cccc2c1cccc2S(=O)(=O)[O-])[C@@H](C)O	ZINC000085591321	553684877	/nfs/dbraw/zinc/68/48/77/553684877.db2.gz	HBAYCYNIUHZIOH-ZAFYXXPVSA-N	1	2	716.862	0.445	10	0		KCAELO
O=C1C[C@@H]2O[C@H](CN(C(=O)C3CCOCC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O	ZINC000097976545	553970970	/nfs/dbraw/zinc/97/09/70/553970970.db2.gz	UUSDSPWDULSXCE-FLUKGCOCSA-N	1	2	670.682	0.020	10	0		KCAELO
O=C1C[C@@H]2O[C@H](CN(C(=O)C3CCOCC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O	ZINC000097976545	553970968	/nfs/dbraw/zinc/97/09/68/553970968.db2.gz	UUSDSPWDULSXCE-FLUKGCOCSA-N	1	2	670.682	0.020	10	0		KCAELO
O=S1(=O)NC[C@H](O)CN(Cc2[nH]cc[nH+]2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21	ZINC000108318138	571423250	/nfs/dbraw/zinc/42/32/50/571423250.db2.gz	PPVLGYAFCWTXJI-UPUUWEMXSA-N	1	2	529.619	0.508	10	0		KCAELO
Cn1cc(C[N@H+]2C[C@@H](O)CNS(=O)(=O)c3ccc(-c4cccnc4)cc3OC[C@]3(C[C@@H](O)[C@@H](O)C3)C2)cn1	ZINC000108318143	571423297	/nfs/dbraw/zinc/42/32/97/571423297.db2.gz	LHROBOGNSFAGIQ-OHTANWTRSA-N	1	2	543.646	0.518	10	0		KCAELO
Cn1cc(C[N@@H+]2C[C@@H](O)CNS(=O)(=O)c3ccc(-c4cccnc4)cc3OC[C@]3(C[C@@H](O)[C@@H](O)C3)C2)cn1	ZINC000108318143	571423296	/nfs/dbraw/zinc/42/32/96/571423296.db2.gz	LHROBOGNSFAGIQ-OHTANWTRSA-N	1	2	543.646	0.518	10	0		KCAELO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)c3ccc(F)cc3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccc(C(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O	ZINC000150655561	571526581	/nfs/dbraw/zinc/52/65/81/571526581.db2.gz	LBKJIRDEYNKWBL-LOVBUXKDSA-N	1	2	677.652	0.266	10	0		KCAELO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)c3ccc(F)cc3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccc(C(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O	ZINC000150655561	571526579	/nfs/dbraw/zinc/52/65/79/571526579.db2.gz	LBKJIRDEYNKWBL-LOVBUXKDSA-N	1	2	677.652	0.266	10	0		KCAELO
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1N=CNc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)OCc1ccccc1	ZINC000245228946	572205967	/nfs/dbraw/zinc/20/59/67/572205967.db2.gz	JMOXBQSYQVQMKZ-AMYSMEGMSA-N	1	2	550.572	0.410	10	0		KCAELO
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1N=CNc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1	ZINC000245228947	572206025	/nfs/dbraw/zinc/20/60/25/572206025.db2.gz	JMOXBQSYQVQMKZ-OGMJUMTHSA-N	1	2	550.572	0.410	10	0		KCAELO
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1N=CNc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)OCc1ccccc1	ZINC000245228948	572206057	/nfs/dbraw/zinc/20/60/57/572206057.db2.gz	JMOXBQSYQVQMKZ-OWKGJSNFSA-N	1	2	550.572	0.410	10	0		KCAELO
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1N=CNc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)OCc1ccccc1	ZINC000245228949	572205982	/nfs/dbraw/zinc/20/59/82/572205982.db2.gz	JMOXBQSYQVQMKZ-ZGMQSEMTSA-N	1	2	550.572	0.410	10	0		KCAELO