smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC[C@H]1O[C@@H](O[C@@H](C[NH+]2CCCCC2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000013440785	562963139	/nfs/dbraw/zinc/96/31/39/562963139.db2.gz	XJMPBSZTCFDASI-YBKIVMFTSA-N	1	3	456.496	-2.539	1	0		JAAFHO
CCCCC[NH2+]C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000013440787	562963173	/nfs/dbraw/zinc/96/31/73/562963173.db2.gz	UXNOWLDFIQZJQY-YBKIVMFTSA-N	1	3	458.512	-2.245	1	0		JAAFHO
[NH3+]C[C@H]1O[C@@H](O[C@@H](CNCc2cccnc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028224896	563057995	/nfs/dbraw/zinc/05/79/95/563057995.db2.gz	JHZKBYIQMYIIEM-ZISSTWMGSA-N	1	3	479.490	-2.840	1	0		JAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCCn2ccnc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028225736	563058111	/nfs/dbraw/zinc/05/81/11/563058111.db2.gz	FAIXRDJFKFBZMO-ZISSTWMGSA-N	1	3	496.521	-3.148	1	0		JAAFHO
CN1CCC[C@@H]1C[NH2+]C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000028225885	563058082	/nfs/dbraw/zinc/05/80/82/563058082.db2.gz	SZPGUEKZKKMDDE-DOLTVHSWSA-N	1	3	485.538	-3.341	1	0		JAAFHO
CN1CCC[C@H]1C[NH2+]C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000028225889	563058095	/nfs/dbraw/zinc/05/80/95/563058095.db2.gz	SZPGUEKZKKMDDE-JFJWUTIJSA-N	1	3	485.538	-3.341	1	0		JAAFHO
CN(Cc1ccccc1)C[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000028226318	563058104	/nfs/dbraw/zinc/05/81/04/563058104.db2.gz	WDTZOQCCRMBASU-UDHQNBHYSA-N	1	3	492.529	-1.892	1	0		JAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCc2ccccc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028226404	563058128	/nfs/dbraw/zinc/05/81/28/563058128.db2.gz	NZRGWJFAVCBWFI-UDHQNBHYSA-N	1	3	492.529	-2.192	1	0		JAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]CCc2ccncc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028227082	563058132	/nfs/dbraw/zinc/05/81/32/563058132.db2.gz	PDXOSNLVVWZMSE-XKXSSWDPSA-N	1	3	493.517	-2.797	1	0		JAAFHO
[NH3+]C[C@H]1O[C@@H](O[C@@H](CNCc2ccncc2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028227885	563058086	/nfs/dbraw/zinc/05/80/86/563058086.db2.gz	HVKJKHMEQLDRJG-ZISSTWMGSA-N	1	3	479.490	-2.840	1	0		JAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]C[C@@H]2CCCO2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028229056	563058215	/nfs/dbraw/zinc/05/82/15/563058215.db2.gz	ZUQZWWPTVBLJHX-RXDMEJJXSA-N	1	3	472.495	-3.256	1	0		JAAFHO
NC[C@H]1O[C@@H](O[C@@H](C[NH2+]C[C@H]2CCCO2)[C@@H]2C[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H](O)[C@@H]1O	ZINC000028229059	563058159	/nfs/dbraw/zinc/05/81/59/563058159.db2.gz	ZUQZWWPTVBLJHX-VPIYNOPASA-N	1	3	472.495	-3.256	1	0		JAAFHO
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CNC(=O)Cc2cccc3ccccc32)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]1N	ZINC000028655047	563074324	/nfs/dbraw/zinc/07/43/24/563074324.db2.gz	TVZDWAQKRUCNJF-ZLXMSGINSA-N	1	3	490.557	-2.562	1	0		JAAFHO
NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc2ccc(C[NH3+])cc2)cc1	ZINC000038461443	563134665	/nfs/dbraw/zinc/13/46/65/563134665.db2.gz	XTINWPDNJKDTDS-GOSISDBHSA-N	1	3	476.559	-1.358	1	0		JAAFHO
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000049067217	563200758	/nfs/dbraw/zinc/20/07/58/563200758.db2.gz	SYMOYSCFZYAWFM-XQLPTFJDSA-N	1	3	470.575	-2.229	1	0		JAAFHO
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000049068044	563200901	/nfs/dbraw/zinc/20/09/01/563200901.db2.gz	SYMOYSCFZYAWFM-XGUBFFRZSA-N	1	3	470.575	-2.229	1	0		JAAFHO
C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000049071093	563201322	/nfs/dbraw/zinc/20/13/22/563201322.db2.gz	SYMOYSCFZYAWFM-QPSCCSFWSA-N	1	3	470.575	-2.229	1	0		JAAFHO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000049111019	563202280	/nfs/dbraw/zinc/20/22/80/563202280.db2.gz	CKFCCXJQYNXYHI-QAETUUGQSA-N	1	3	496.613	-1.743	1	0	in-vivo	JAAFHO
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000049111875	563202355	/nfs/dbraw/zinc/20/23/55/563202355.db2.gz	SYMOYSCFZYAWFM-AJNGGQMLSA-N	1	3	470.575	-2.229	1	0		JAAFHO