smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@@H](NC(=O)C1=C[C@@H](NC(=O)C2CC[NH2+]CC2)[C@@H](O)[C@H](O)C1)C(N)=O	ZINC000003840063	208533169	/nfs/dbraw/zinc/53/31/69/208533169.db2.gz	JYOWWBBUAHBIJX-KLHDSHLOSA-N	1	0	396.488	-1.461	10	0		GAAERO
[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000004899563	204088098	/nfs/dbraw/zinc/08/80/98/204088098.db2.gz	SQRLLZAQNOQCEG-KKUMJFAQSA-N	1	0	396.444	-1.563	10	0		GAAERO
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000004899737	204088415	/nfs/dbraw/zinc/08/84/15/204088415.db2.gz	CZUHPNLXLWMYMG-UBHSHLNASA-N	1	0	392.460	-1.106	10	0		GAAERO
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@@H]1O	ZINC000027723577	221659486	/nfs/dbraw/zinc/65/94/86/221659486.db2.gz	LMXOHSDXUQEUSF-BABDBPLDSA-N	1	0	381.393	-2.063	10	0		GAAERO
NC(=O)OC[C@@H]1NC(=[NH2+])N2C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23NC(=[NH2+])N[C@@H]13	ZINC000038279665	203796705	/nfs/dbraw/zinc/79/67/05/203796705.db2.gz	ARSXTTJGWGCRRR-LJRZAWCWSA-N	1	0	395.354	-4.844	10	0	in-vitro	GAAERO
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-]	ZINC000039833574	205105687	/nfs/dbraw/zinc/10/56/87/205105687.db2.gz	MQBTXMPQNCGSSZ-OSUNSFLBSA-N	1	0	388.469	-1.942	10	0		GAAERO
CSCC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000039833806	205106584	/nfs/dbraw/zinc/10/65/84/205106584.db2.gz	RQXDSYQXBCRXBT-GUBZILKMSA-N	1	0	392.482	-2.623	10	0		GAAERO
CCC[C@@H]1C[NH2+][C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1	ZINC000071789769	211062024	/nfs/dbraw/zinc/06/20/24/211062024.db2.gz	DKHKYHYYYGYWHY-QPKCJOTCSA-N	1	0	392.518	-1.199	10	0		GAAERO
CCC[C@@H]1C[NH2+][C@H](C(=O)N[C@@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1	ZINC000071789770	222197456	/nfs/dbraw/zinc/19/74/56/222197456.db2.gz	DKHKYHYYYGYWHY-DTIJIJEMSA-N	1	0	392.518	-1.199	10	0		GAAERO
CCC[C@@H]1C[NH2+][C@H](C(=O)N[C@H]([C@@H](C)O)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@H]2O)C1	ZINC000071789771	222198371	/nfs/dbraw/zinc/19/83/71/222198371.db2.gz	DKHKYHYYYGYWHY-KUYDMZPLSA-N	1	0	392.518	-1.199	10	0		GAAERO
O=C(CCO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)N(c1ccccc1)C1CC[NH2+]CC1	ZINC000077300776	208039064	/nfs/dbraw/zinc/03/90/64/208039064.db2.gz	ZFDAQLSGIUYALM-NTZUZEMLSA-N	1	0	396.440	-1.064	10	0	in-vitro	GAAERO
O=C(CCO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)N(c1ccccc1)C1CC[NH2+]CC1	ZINC000077300779	222277939	/nfs/dbraw/zinc/27/79/39/222277939.db2.gz	ZFDAQLSGIUYALM-LTFXXXRZSA-N	1	0	396.440	-1.064	10	0	in-vitro	GAAERO
O=C(CCO[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)N(c1ccccc1)C1CC[NH2+]CC1	ZINC000077300782	205358181	/nfs/dbraw/zinc/35/81/81/205358181.db2.gz	ZFDAQLSGIUYALM-QXCZDIPSSA-N	1	0	396.440	-1.064	10	0	in-vitro	GAAERO
O=C(CCO[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)N(c1ccccc1)C1CC[NH2+]CC1	ZINC000077300784	211128407	/nfs/dbraw/zinc/12/84/07/211128407.db2.gz	ZFDAQLSGIUYALM-VPAKFMSCSA-N	1	0	396.440	-1.064	10	0	in-vitro	GAAERO
CC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[N@H+](C)C1	ZINC000077301846	208038444	/nfs/dbraw/zinc/03/84/44/208038444.db2.gz	DZSDDKNXMARQMJ-ODSACRAUSA-N	1	0	392.518	-1.247	10	0	in-vitro	GAAERO
CC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)[N@H+](C)C1	ZINC000077301849	211128731	/nfs/dbraw/zinc/12/87/31/211128731.db2.gz	DZSDDKNXMARQMJ-CSEXQPIXSA-N	1	0	392.518	-1.247	10	0	in-vitro	GAAERO
CC(C)[C@@H]([NH3+])C(=O)OC[C@@H](CO)OCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000077302443	205359631	/nfs/dbraw/zinc/35/96/31/205359631.db2.gz	DVCUGHHGLKCBMT-NXEZZACHSA-N	1	0	384.393	-1.463	10	0	in-vitro	GAAERO
CC(C)[C@@H]([NH3+])C(=O)OC[C@H](CO)OCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000077302447	211129333	/nfs/dbraw/zinc/12/93/33/211129333.db2.gz	DVCUGHHGLKCBMT-VHSXEESVSA-N	1	0	384.393	-1.463	10	0	in-vitro	GAAERO
CC(C)[C@H]([NH3+])C(=O)OC[C@@H](CO)OCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000077302450	205359495	/nfs/dbraw/zinc/35/94/95/205359495.db2.gz	DVCUGHHGLKCBMT-ZJUUUORDSA-N	1	0	384.393	-1.463	10	0	in-vitro	GAAERO
CC(C)[C@H]([NH3+])C(=O)OC[C@H](CO)OCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000077302453	211129323	/nfs/dbraw/zinc/12/93/23/211129323.db2.gz	DVCUGHHGLKCBMT-UWVGGRQHSA-N	1	0	384.393	-1.463	10	0	in-vitro	GAAERO
NC(=O)OC[C@@H]1NC(=[NH2+])N2C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@@]23NC(=[NH2+])N[C@H]13	ZINC000090586582	291092440	/nfs/dbraw/zinc/09/24/40/291092440.db2.gz	ARSXTTJGWGCRRR-JVJCOLAWSA-N	1	0	395.354	-4.844	10	0	endogenous,in-man	GAAERO
CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000090609319	209238450	/nfs/dbraw/zinc/23/84/50/209238450.db2.gz	YBOJIZUVDCOPGV-CYDGBPFRSA-N	1	0	387.481	-1.323	10	0		GAAERO
[NH3+][C@H](C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)C1CCOCC1	ZINC000261811578	530111211	/nfs/dbraw/zinc/11/12/11/530111211.db2.gz	OUYKFBPXXFLCMY-AWEZNQCLSA-N	1	0	376.479	-1.539	10	0		GAAERO
[NH3+][C@@H](C(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)C1CCOCC1	ZINC000261811581	530111136	/nfs/dbraw/zinc/11/11/36/530111136.db2.gz	OUYKFBPXXFLCMY-CQSZACIVSA-N	1	0	376.479	-1.539	10	0		GAAERO
CN1CCN(S(=O)(=O)N2CCN(C(=O)C3([NH3+])CCOCC3)CC2)CC1	ZINC000261822794	530110945	/nfs/dbraw/zinc/11/09/45/530110945.db2.gz	KKIXMQPQNCMOEY-UHFFFAOYSA-N	1	0	375.495	-1.869	10	0		GAAERO
[NH3+]CC1(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)CCOCC1	ZINC000261908917	530111098	/nfs/dbraw/zinc/11/10/98/530111098.db2.gz	IRRBDBNISFENLV-UHFFFAOYSA-N	1	0	376.479	-1.537	10	0		GAAERO