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(N[C@H]1CCCNC1=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CC[NH2+]CC1	ZINC000008299541	554565437	/nfs/dbraw/zinc/56/54/37/554565437.db2.gz	PBLPXZUWQDVCAI-OALUTQOASA-N	1	0	459.522	-0.127	10	0	biogenic	JBAERO
C[NH2+]Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccccc4OC)CC3)[C@H](O)[C@@H]2O)nn1	ZINC000008627142	522145621	/nfs/dbraw/zinc/14/56/21/522145621.db2.gz	MZGQYNJJUYJCRH-YUVXSKOASA-N	1	0	460.535	-0.766	10	0	biogenic	JBAERO
CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013541716	525584423	/nfs/dbraw/zinc/58/44/23/525584423.db2.gz	OBVHKUFUDCPZDW-JYJNAYRXSA-N	1	0	452.581	-0.373	10	0		JBAERO
C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000014975452	563010283	/nfs/dbraw/zinc/01/02/83/563010283.db2.gz	RJEUERNNQHNSKG-CCKFTAQKSA-N	1	0	455.515	-0.904	10	0		JBAERO
CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000015722331	555957199	/nfs/dbraw/zinc/95/71/99/555957199.db2.gz	KEJKLBKXNJSXOW-QAETUUGQSA-N	1	0	459.588	-0.934	10	0		JBAERO
C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O	ZINC000027863887	563052313	/nfs/dbraw/zinc/05/23/13/563052313.db2.gz	JWZLANUHRXGDET-CCKFTAQKSA-N	1	0	455.515	-0.904	10	0		JBAERO
CC[N@@H+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000030726622	560090790	/nfs/dbraw/zinc/09/07/90/560090790.db2.gz	BMZNJVXOLCBDPZ-FCXNFKKQSA-N	1	0	453.576	-0.383	10	0	biogenic,in-vitro	JBAERO
CN(C)C(=O)CN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(C)(=O)=O)c2)CC1	ZINC000033264018	523987449	/nfs/dbraw/zinc/98/74/49/523987449.db2.gz	NKDGMULMCKALBD-UHFFFAOYSA-N	1	0	452.581	-0.686	10	0		JBAERO
COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1	ZINC000056871351	563206135	/nfs/dbraw/zinc/20/61/35/563206135.db2.gz	RXWNCPJZOCPEPQ-ZSRCTWEPSA-N	1	0	471.518	-0.794	10	0	in-man	JBAERO
COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@@H]2CO)cc1	ZINC000064511802	569618037	/nfs/dbraw/zinc/61/80/37/569618037.db2.gz	RXWNCPJZOCPEPQ-BIWGCHKCSA-N	1	0	471.518	-0.794	10	0	in-vitro	JBAERO
COC(=O)[C@@H]1O[C@H]([n+]2cccc([C@@H]3C[C@@H](OC(=O)c4ccccc4)C(=O)N3C)c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000077271921	569705289	/nfs/dbraw/zinc/70/52/89/569705289.db2.gz	DNZHTLIAHLOUMF-LXJNLEBHSA-N	1	0	487.485	-0.744	10	0	in-vitro	JBAERO
COC(=O)[C@H]1O[C@@H](Oc2ccc(OC[C@@H](O)C[NH2+]C(C)C)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300911	569705705	/nfs/dbraw/zinc/70/57/05/569705705.db2.gz	DXYKRIFMHUJPBT-HCJBIWLHSA-N	1	0	465.499	-0.063	10	0	in-vitro	JBAERO
COC(=O)[C@H]1O[C@@H](Oc2ccc(OC[C@H](O)C[NH2+]C(C)C)c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077300914	569705808	/nfs/dbraw/zinc/70/58/08/569705808.db2.gz	DXYKRIFMHUJPBT-PBKSRAKCSA-N	1	0	465.499	-0.063	10	0	in-vitro	JBAERO
[NH3+]CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000096034854	129954486	/nfs/dbraw/zinc/95/44/86/129954486.db2.gz	GVGZXRGPGZMYTB-AOIWGVFYSA-N	1	0	462.613	-0.147	10	0		JBAERO
[NH3+]CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000096034856	569732167	/nfs/dbraw/zinc/73/21/67/569732167.db2.gz	GVGZXRGPGZMYTB-ZIFCJYIRSA-N	1	0	462.613	-0.147	10	0		JBAERO
[NH3+]CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000096034857	569732078	/nfs/dbraw/zinc/73/20/78/569732078.db2.gz	GVGZXRGPGZMYTB-JENIJYKNSA-N	1	0	462.613	-0.147	10	0		JBAERO
[NH3+]CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000216511071	569879108	/nfs/dbraw/zinc/87/91/08/569879108.db2.gz	GVGZXRGPGZMYTB-YQVWRLOYSA-N	1	0	462.613	-0.147	10	0		JBAERO
[NH3+]CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12	ZINC000216511113	569879149	/nfs/dbraw/zinc/87/91/49/569879149.db2.gz	GVGZXRGPGZMYTB-ZHALLVOQSA-N	1	0	462.613	-0.147	10	0		JBAERO