smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000004095754	526817865	/nfs/dbraw/zinc/81/78/65/526817865.db2.gz	XPSGESXVBSQZPL-SRVKXCTJSA-N	3	0	486.582	-3.842	10	0	in-vitro	JAAERP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000008217515	560207179	/nfs/dbraw/zinc/20/71/79/560207179.db2.gz	XUFIWSHGXVLULG-JYDJLPLMSA-N	5	0	463.576	-3.588	10	0	in-vitro	JAAERP
CCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)NCCC[NH2+]CCCC[NH3+]	ZINC000013515902	555485445	/nfs/dbraw/zinc/48/54/45/555485445.db2.gz	CZSHYCYAYQNBHG-GJZGRUSLSA-N	2	0	462.617	-1.633	10	0		JAAERP
CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O	ZINC000015449299	555909923	/nfs/dbraw/zinc/90/99/23/555909923.db2.gz	CIDUJQMULVCIBT-GYWOEZHASA-N	5	0	475.587	-3.201	10	0	in-man	JAAERP
[NH3+]CCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000015722196	555956853	/nfs/dbraw/zinc/95/68/53/555956853.db2.gz	VHFZVZMBXJOMKA-JYJNAYRXSA-N	2	0	468.559	-2.292	10	0		JAAERP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000030724307	556370473	/nfs/dbraw/zinc/37/04/73/556370473.db2.gz	XUFIWSHGXVLULG-IDLVJFIQSA-N	5	0	463.576	-3.588	10	0	in-vitro	JAAERP
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C[NH3+])C(=O)N1CCC[C@H]1C(N)=O	ZINC000031976817	556412330	/nfs/dbraw/zinc/41/23/30/556412330.db2.gz	FFSSGCULYCDLRM-IHRRRGAJSA-N	2	0	464.531	-3.380	10	0		JAAERP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034013715	563111710	/nfs/dbraw/zinc/11/17/10/563111710.db2.gz	FSNVAJOPUDVQAR-AVGNSLFASA-N	3	0	458.568	-2.977	10	0		JAAERP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@H](C)[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000043532027	522400062	/nfs/dbraw/zinc/40/00/62/522400062.db2.gz	XUFIWSHGXVLULG-BSBKYKEKSA-N	5	0	463.576	-3.588	10	0	in-vitro	JAAERP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000056874745	563206142	/nfs/dbraw/zinc/20/61/42/563206142.db2.gz	YQGZDAPJXRYYLX-ZFAMMYHGSA-N	5	0	481.547	-6.035	10	0	in-vitro	JAAERP
C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000056874746	563206152	/nfs/dbraw/zinc/20/61/52/563206152.db2.gz	WYJSPPYVEJPMJA-DJWUNRQOSA-N	5	0	495.574	-5.647	10	0	in-vitro	JAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O	ZINC000060184581	569608483	/nfs/dbraw/zinc/60/84/83/569608483.db2.gz	NLVFBUXFDBBNBW-DYJJSYDBSA-N	5	0	467.520	-6.296	10	0	in-vitro	JAAERP
CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O	ZINC000071788414	569698382	/nfs/dbraw/zinc/69/83/82/569698382.db2.gz	JRBGSIOCOATZKV-JYJNAYRXSA-N	2	0	498.633	-2.221	10	0		JAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@@H]2O)[C@H]([NH3+])C[C@@H]1O	ZINC000072400628	569703672	/nfs/dbraw/zinc/70/36/72/569703672.db2.gz	NLVFBUXFDBBNBW-HDIUVWPISA-N	5	0	467.520	-6.296	10	0	in-vitro	JAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@@H]2O)[C@H]([NH3+])C[C@@H]1O	ZINC000072400629	569703673	/nfs/dbraw/zinc/70/36/73/569703673.db2.gz	NLVFBUXFDBBNBW-RKFXMCFKSA-N	5	0	467.520	-6.296	10	0	in-vitro	JAAERP
[NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O	ZINC000072400631	569703668	/nfs/dbraw/zinc/70/36/68/569703668.db2.gz	NLVFBUXFDBBNBW-KHSWZKMPSA-N	5	0	467.520	-6.296	10	0	in-vitro	JAAERP
CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O	ZINC000077311629	569705917	/nfs/dbraw/zinc/70/59/17/569705917.db2.gz	CIDUJQMULVCIBT-ZMPUXMPXSA-N	5	0	475.587	-3.201	10	0	in-vitro	JAAERP
CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O	ZINC000077311632	569705910	/nfs/dbraw/zinc/70/59/10/569705910.db2.gz	CIDUJQMULVCIBT-WWTGUVBVSA-N	5	0	475.587	-3.201	10	0	in-vitro	JAAERP
CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O	ZINC000100015274	569751424	/nfs/dbraw/zinc/75/14/24/569751424.db2.gz	NZGMVSJQULXLHF-OIWGXSDZSA-N	5	0	477.603	-3.326	10	0		JAAERP
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)C[C@H](O)[C@H]4[NH3+])[C@H](O)[C@H]3[NH3+])ccc12	ZINC000100057725	569752141	/nfs/dbraw/zinc/75/21/41/569752141.db2.gz	GLFUTORXYSMPOK-SSRZWRCJSA-N	2	0	482.486	-1.934	10	0		JAAERP
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)C[C@H](O)[C@H]4[NH3+])[C@H](O)[C@H]3[NH3+])ccc12	ZINC000100057729	569752108	/nfs/dbraw/zinc/75/21/08/569752108.db2.gz	GLFUTORXYSMPOK-WOIRZSRHSA-N	2	0	482.486	-1.934	10	0		JAAERP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H]([C@H](C)[NH3+])CC[C@@H]3[NH3+])[C@H]2O)OC[C@@]1(C)O	ZINC000252516911	570082773	/nfs/dbraw/zinc/08/27/73/570082773.db2.gz	XUFIWSHGXVLULG-FMWDBYKQSA-N	5	0	463.576	-3.588	10	0		JAAERP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H]([C@H](C)[NH3+])CC[C@@H]3[NH3+])[C@H]2O)OC[C@]1(C)O	ZINC000252516912	570082806	/nfs/dbraw/zinc/08/28/06/570082806.db2.gz	XUFIWSHGXVLULG-FZNWAFRISA-N	5	0	463.576	-3.588	10	0		JAAERP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H]([C@H](C)[NH3+])CC[C@@H]3[NH3+])[C@@H]2O)OC[C@@]1(C)O	ZINC000252516913	570082826	/nfs/dbraw/zinc/08/28/26/570082826.db2.gz	XUFIWSHGXVLULG-JUOAGCPWSA-N	5	0	463.576	-3.588	10	0		JAAERP
C[NH2+][C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@H](O[C@@H]3O[C@H]([C@H](C)[NH3+])CC[C@@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O	ZINC000252516914	570082824	/nfs/dbraw/zinc/08/28/24/570082824.db2.gz	XUFIWSHGXVLULG-OCBPWPGISA-N	5	0	463.576	-3.588	10	0		JAAERP