smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N[C@H](CCCN(O)C=O)C(=O)N[C@H](CO)C(=O)N(O)CCC[C@H]1NC(=O)[C@@H](CCCN(O)C=O)NC1=O	ZINC000003872619	560190976	/nfs/dbraw/zinc/19/09/76/560190976.db2.gz	IQMHGRIOYXVPSE-BRSBDYLESA-N	0	0	575.576	-3.795	10	30	in-vitro	KAEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]12)c1nsc(N)n1	ZINC000004099024	561693921	/nfs/dbraw/zinc/69/39/21/561693921.db2.gz	JUVHVMCKLDZLGN-TVNFHGJBSA-O	0	0	551.631	-1.305	10	30	in-man	KAEERN
CSCC[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000015721940	553534926	/nfs/dbraw/zinc/53/49/26/553534926.db2.gz	KPQPMACMLFXMMV-XUXIUFHCSA-N	0	0	509.651	-1.471	10	30		KAEERN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000071788367	553638642	/nfs/dbraw/zinc/63/86/42/553638642.db2.gz	WNYJVAMZRBTOPE-HZMVEIRTSA-N	0	0	578.652	-3.034	10	30		KAEERN
C[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CS)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)[O-])NC1=O	ZINC000071788368	553638625	/nfs/dbraw/zinc/63/86/25/553638625.db2.gz	LPGMHCBATHLBCF-MWTISTBLSA-N	0	0	592.679	-2.646	10	30		KAEERN
O=C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000072399640	553651507	/nfs/dbraw/zinc/65/15/07/553651507.db2.gz	IHGHYIIMSJDCOS-UHFFFAOYSA-N	0	0	724.710	-1.633	10	30	in-vitro	KAEERN
O=C(COCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000072400170	553651713	/nfs/dbraw/zinc/65/17/13/553651713.db2.gz	MGGJFYKYKVQGQG-UHFFFAOYSA-N	0	0	680.657	-1.650	10	30	in-vitro	KAEERN
O=C(COCCOCCOCCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000072400199	553651694	/nfs/dbraw/zinc/65/16/94/553651694.db2.gz	KYSBEXZPYUIJLU-UHFFFAOYSA-N	0	0	636.604	-1.666	10	30	in-vitro	KAEERN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@H](OC)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000077302512	553661603	/nfs/dbraw/zinc/66/16/03/553661603.db2.gz	TXIZCMZAVJTMLF-YJONRVLSSA-N	0	0	527.567	-1.165	10	30	in-vitro	KAEERN
C=CCO[C@@H]1[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077302554	553661755	/nfs/dbraw/zinc/66/17/55/553661755.db2.gz	BPNGMWPZBKSQCO-WCOSSBOLSA-N	0	0	564.537	-1.250	10	30	in-vitro	KAEERN
C=CC[N@H+]1CC[C@@]23c4c5c(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](O)[C@@H]3O5	ZINC000077311515	553662732	/nfs/dbraw/zinc/66/27/32/553662732.db2.gz	OZQAAEZUQYITNF-ODJFNWAUSA-N	0	0	505.520	-1.341	10	30	in-vitro	KAEERN
C=CC[N@H+]1CC[C@@]23c4c5c(O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)ccc4C[C@@H]1[C@]2(O)CC[C@H](O)[C@@H]3O5	ZINC000077311517	553662651	/nfs/dbraw/zinc/66/26/51/553662651.db2.gz	OZQAAEZUQYITNF-VMYIIGNDSA-N	0	0	505.520	-1.341	10	30	in-vitro	KAEERN
C[NH2+]CC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000111447732	571431961	/nfs/dbraw/zinc/43/19/61/571431961.db2.gz	KYOPEKNSPWYXTK-APIJFGDWSA-N	0	0	601.618	-5.627	10	30		KAEERN
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000218624283	571603828	/nfs/dbraw/zinc/60/38/28/571603828.db2.gz	AQAWTXOVNAPLIC-FACIQBDNSA-N	0	0	615.645	-5.110	10	30		KAEERN
C=CC[N@H+]1CC[C@@]23c4c5c(O[C@@H]6O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]6O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000263621862	572132612	/nfs/dbraw/zinc/13/26/12/572132612.db2.gz	DSRNCSJRHACUJL-IJWCBNMRSA-N	0	0	503.504	-1.133	10	30	in-vitro	KAEERN
C=CC[N@H+]1CC[C@@]23c4c5c(O[C@H]6O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]6O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5	ZINC000263621863	572132567	/nfs/dbraw/zinc/13/25/67/572132567.db2.gz	DSRNCSJRHACUJL-MOIRTXDVSA-N	0	0	503.504	-1.133	10	30	in-vitro	KAEERN
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000301320001	572143156	/nfs/dbraw/zinc/14/31/56/572143156.db2.gz	FSXSKCSRMRIVFV-BJDJZHNGSA-N	0	0	593.620	-6.255	10	30		KAEERN