smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)NOC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488346	562968242	/nfs/dbraw/zinc/96/82/42/562968242.db2.gz	GFSGGUAIONSFBJ-JVEUSOJLSA-N	0	2	492.540	-2.169	1	30		JAEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(O)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488347	562968281	/nfs/dbraw/zinc/96/82/81/562968281.db2.gz	MSGWKMMPRXGVDY-JVEUSOJLSA-N	0	2	492.540	-1.999	1	30		JAEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013488348	562968254	/nfs/dbraw/zinc/96/82/54/562968254.db2.gz	PBPVXRRYIIRSNJ-JVEUSOJLSA-N	0	2	477.525	-1.674	1	30		JAEFLN
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)N(C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000013604521	562978614	/nfs/dbraw/zinc/97/86/14/562978614.db2.gz	ZJICBEBOTKAAAQ-ABHRYQDASA-N	0	2	461.516	-2.215	1	30		JAEFLN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])Cc2ccccc2)[C@@H](O)[C@H]1O	ZINC000028865861	563083687	/nfs/dbraw/zinc/08/36/87/563083687.db2.gz	QGOJGCAOMCBQFJ-QTOWJTHWSA-N	0	2	493.502	-1.184	1	30		JAEFLN
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N)[C@H](O)[C@@H]1O	ZINC000031394245	563107956	/nfs/dbraw/zinc/10/79/56/563107956.db2.gz	LZMCAAGVMFMSKC-IZKXYQSCSA-N	0	2	451.849	-1.754	1	30	in-vitro	JAEFLN
NC(=O)CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000031976683	563109221	/nfs/dbraw/zinc/10/92/21/563109221.db2.gz	KXWKSWRGZLZHEF-WERHYGNASA-N	0	2	474.456	-3.162	1	30	in-vitro	JAEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000040952728	563160112	/nfs/dbraw/zinc/16/01/12/563160112.db2.gz	XHRFZFFRUDJABT-YQPPGCHHSA-N	0	2	491.552	-1.632	1	30		JAEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)NOC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048995309	563196529	/nfs/dbraw/zinc/19/65/29/563196529.db2.gz	GFSGGUAIONSFBJ-YJIKMKJUSA-N	0	2	492.540	-2.169	1	30		JAEFLN
NC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016427	563197402	/nfs/dbraw/zinc/19/74/02/563197402.db2.gz	LGMXCBAZOVILOW-AUSNLRBNSA-N	0	2	460.429	-3.204	1	30		JAEFLN
NC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016432	563197412	/nfs/dbraw/zinc/19/74/12/563197412.db2.gz	LGMXCBAZOVILOW-AJMPUGHDSA-N	0	2	460.429	-3.204	1	30		JAEFLN
NC(=O)CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016437	563197360	/nfs/dbraw/zinc/19/73/60/563197360.db2.gz	LGMXCBAZOVILOW-ZLFPSNALSA-N	0	2	460.429	-3.204	1	30		JAEFLN
NC(=O)CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)O[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049016441	563197351	/nfs/dbraw/zinc/19/73/51/563197351.db2.gz	LGMXCBAZOVILOW-GXBVROEASA-N	0	2	460.429	-3.204	1	30		JAEFLN
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(O)C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049114569	563202764	/nfs/dbraw/zinc/20/27/64/563202764.db2.gz	MSGWKMMPRXGVDY-YJIKMKJUSA-N	0	2	492.540	-1.999	1	30		JAEFLN
CC(C)(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000058661011	563208652	/nfs/dbraw/zinc/20/86/52/563208652.db2.gz	ZUUYOZYPJCVYHV-YEFHITBRSA-N	0	2	459.485	-1.381	1	30	in-vitro	JAEFLN