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)NC[C@H]1CN(c2ccc(N3CCN(c4nc(N)nc(N)[nH+]4)CC3)c(F)c2)C(=O)O1	ZINC000011525376	562978882	/nfs/dbraw/zinc/97/88/82/562978882.db2.gz	IOZVEGQUFAHJJO-ZDUSSCGKSA-N	1	1	445.459	-0.037	1	0		IBAFMO
COC(=O)[C@@H](O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1	ZINC000013737689	563002545	/nfs/dbraw/zinc/00/25/45/563002545.db2.gz	PWXNZLBAEBLWJI-XWSJACJDSA-N	1	1	434.537	-0.305	1	0		IBAFMO
COC(=O)[C@H](O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1	ZINC000013737690	563002661	/nfs/dbraw/zinc/00/26/61/563002661.db2.gz	PWXNZLBAEBLWJI-YDZRNGNQSA-N	1	1	434.537	-0.305	1	0		IBAFMO
C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NC[P@](=O)([O-])CCCC[NH2+]CCCC[NH3+]	ZINC000027560783	563044198	/nfs/dbraw/zinc/04/41/98/563044198.db2.gz	SHDDZPDYQMXOFC-KBPBESRZSA-N	1	1	437.478	-0.864	1	0		IBAFMO
CSCC[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O	ZINC000028014446	563049885	/nfs/dbraw/zinc/04/98/85/563049885.db2.gz	UQJOWFWDQNQXKF-ZOFXXKQRSA-N	1	1	437.522	-0.157	1	0		IBAFMO
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000034299448	563086076	/nfs/dbraw/zinc/08/60/76/563086076.db2.gz	KZXPVYVSHUJCEO-ULQDDVLXSA-N	1	1	449.556	-0.997	1	0		IBAFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000039809575	563099267	/nfs/dbraw/zinc/09/92/67/563099267.db2.gz	DMEYUTSDVRCWRS-ULQDDVLXSA-N	1	1	449.556	-0.997	1	0		IBAFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000039811465	563099261	/nfs/dbraw/zinc/09/92/61/563099261.db2.gz	YYRCPTVAPLQRNC-ULQDDVLXSA-N	1	1	449.556	-0.997	1	0		IBAFMO
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000039830395	563099271	/nfs/dbraw/zinc/09/92/71/563099271.db2.gz	XUGATJVGQUGQKY-ULQDDVLXSA-N	1	1	449.556	-0.997	1	0		IBAFMO
C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]3O5	ZINC000042878694	563115925	/nfs/dbraw/zinc/11/59/25/563115925.db2.gz	ODKXLSXYVBVRMS-MCWSRFJCSA-N	1	1	447.484	-0.978	1	0		IBAFMO
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	ZINC000045209734	563125153	/nfs/dbraw/zinc/12/51/53/563125153.db2.gz	PNTRLWJWXNSQNJ-ZDUSSCGKSA-N	1	1	448.480	-0.064	1	0		IBAFMO
COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C	ZINC000045289520	563128638	/nfs/dbraw/zinc/12/86/38/563128638.db2.gz	YOJXHVFYJOGZLE-STQMWFEESA-N	1	1	425.490	-0.233	1	0		IBAFMO
COc1ccc(CCNc2ncc(C)n(CC(=O)NCCO[NH+]=C(N)N)c2=O)cc1OC	ZINC000049053226	563137057	/nfs/dbraw/zinc/13/70/57/563137057.db2.gz	DHCFAKUZABPIMZ-UHFFFAOYSA-N	1	1	447.496	-0.246	1	0		IBAFMO
CCCCC[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	ZINC000058547936	563144353	/nfs/dbraw/zinc/14/43/53/563144353.db2.gz	JJDWTONQZGCGTK-SOMVJDTLSA-N	1	1	434.599	-0.077	1	0		IBAFMO
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000084731694	563178624	/nfs/dbraw/zinc/17/86/24/563178624.db2.gz	CBIMKUVUNLKQNS-ULQDDVLXSA-N	1	1	433.557	-0.679	1	0		IBAFMO
COc1ccc(/C=C2\NC(=O)N(C[C@H](O)CN3CC[NH+](CCO)CC3)C2=O)c(OC)c1	ZINC000095596800	563191705	/nfs/dbraw/zinc/19/17/05/563191705.db2.gz	DJDCEYNFHIIEKJ-CJMVGXJBSA-N	1	1	434.493	-0.433	1	0		IBAFMO
COc1ccc(/C=C2\NC(=O)N(C[C@@H](O)CN3CC[NH+](CCO)CC3)C2=O)c(OC)c1	ZINC000095596801	563191681	/nfs/dbraw/zinc/19/16/81/563191681.db2.gz	DJDCEYNFHIIEKJ-GYXHFJGISA-N	1	1	434.493	-0.433	1	0		IBAFMO
O=C(/C=C\c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OC[C@@H]1CC[N@H+]2CCC[C@@H]12	ZINC000095919032	291308277	/nfs/dbraw/zinc/30/82/77/291308277.db2.gz	VRWXOVDCMDXQDO-DIUXEDLHSA-N	1	1	449.500	-0.094	1	0	biogenic,in-vitro	IBAFMO
CC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1	ZINC000020688694	521662105	/nfs/dbraw/zinc/66/21/05/521662105.db2.gz	JQZXXVPQOJLHCM-UHFFFAOYSA-N	1	1	430.571	-0.054	3	0		IBAFMO
O=S1(=O)C[C@@H](N2CC[NH+](CCO)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1	ZINC000095598870	563192267	/nfs/dbraw/zinc/19/22/67/563192267.db2.gz	WHEQURLTQDUABY-IBGZPJMESA-N	1	1	438.529	-0.411	3	0		IBAFMO
O=S1(=O)C[C@H](N2CC[NH+](CCO)CC2)CN1Cc1cn(Cc2ccc(F)cc2)nn1	ZINC000095598871	563192271	/nfs/dbraw/zinc/19/22/71/563192271.db2.gz	WHEQURLTQDUABY-LJQANCHMSA-N	1	1	438.529	-0.411	3	0		IBAFMO
O=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000095601996	563193059	/nfs/dbraw/zinc/19/30/59/563193059.db2.gz	RKZWSJREPQOGLW-AKJHWKIKSA-N	1	1	444.488	-0.673	3	0		IBAFMO
O=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000095601997	563193068	/nfs/dbraw/zinc/19/30/68/563193068.db2.gz	RKZWSJREPQOGLW-HVXMAHFMSA-N	1	1	444.488	-0.673	3	0		IBAFMO