smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccccc1	ZINC000006242402	194421670	/nfs/dbraw/zinc/42/16/70/194421670.db2.gz	VYFYOZNAZGEHIH-MRCZTLKWSA-N	0	0	495.513	2.334	10	5		JEBERN
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccs1	ZINC000033626537	523968821	/nfs/dbraw/zinc/96/88/21/523968821.db2.gz	HOGDRBSEZLRPAF-XYSGSMRZSA-N	0	0	485.543	2.395	10	5		JEBERN
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccs1	ZINC000033636276	523968099	/nfs/dbraw/zinc/96/80/99/523968099.db2.gz	FATSXZUIXGYWCF-XYSGSMRZSA-N	0	0	485.543	2.395	10	5		JEBERN
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)O1	ZINC000032107063	556418417	/nfs/dbraw/zinc/41/84/17/556418417.db2.gz	JVXBZRGJVMCMBF-LVNYTYFRSA-N	0	0	454.388	2.056	10	5		JEBERN
COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000035745516	569709530	/nfs/dbraw/zinc/70/95/30/569709530.db2.gz	QYDCJIVQXJUKKZ-UHFFFAOYSA-N	0	0	460.531	2.396	10	5		JEBERN
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(C)=O	ZINC000044963906	519701449	/nfs/dbraw/zinc/70/14/49/519701449.db2.gz	BESTZLZNOJJNEZ-GNWGRXFHSA-N	0	0	472.450	2.249	10	5	in-vitro	JEBERN
OC[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2c3ccccc3cc3ccccc32)[C@H](O)[C@@H]1O	ZINC000048998428	563196700	/nfs/dbraw/zinc/19/67/00/563196700.db2.gz	PIRKENBEBYLCJH-PTGPVQHPSA-N	0	0	457.490	2.356	10	5		JEBERN
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)O1	ZINC000017729294	556264846	/nfs/dbraw/zinc/26/48/46/556264846.db2.gz	JVXBZRGJVMCMBF-DRXUAVOGSA-N	0	0	454.388	2.056	10	5		JEBERN
COC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1	ZINC000006243304	522870433	/nfs/dbraw/zinc/87/04/33/522870433.db2.gz	VYFYOZNAZGEHIH-ZNQKWNQWSA-N	0	0	495.513	2.334	10	5		JEBERN
NC(=O)C1CCN(CC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)CC1	ZINC000020428738	526857814	/nfs/dbraw/zinc/85/78/14/526857814.db2.gz	UROPCNJERQJCDJ-UHFFFAOYSA-N	0	0	464.114	2.256	10	5		JEBERN
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)O1	ZINC000017729292	556264762	/nfs/dbraw/zinc/26/47/62/556264762.db2.gz	JVXBZRGJVMCMBF-ZAPJKBGESA-N	0	0	454.388	2.056	10	5		JEBERN
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=O)C2C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000100047891	569751917	/nfs/dbraw/zinc/75/19/17/569751917.db2.gz	AJAYYHYWTPEASL-WIYYLYMNSA-N	0	0	469.475	2.050	10	5		JEBERN
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccs1	ZINC000033636274	523968088	/nfs/dbraw/zinc/96/80/88/523968088.db2.gz	FATSXZUIXGYWCF-WPNIOXTASA-N	0	0	485.543	2.395	10	5		JEBERN
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OC(C)=O	ZINC000077311727	569705923	/nfs/dbraw/zinc/70/59/23/569705923.db2.gz	BESTZLZNOJJNEZ-RCQJKQRMSA-N	0	0	472.450	2.249	10	5	in-vitro	JEBERN
COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1cccs1	ZINC000033626538	523968837	/nfs/dbraw/zinc/96/88/37/523968837.db2.gz	HOGDRBSEZLRPAF-WPNIOXTASA-N	0	0	485.543	2.395	10	5		JEBERN
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)O1	ZINC000032107065	556418521	/nfs/dbraw/zinc/41/85/21/556418521.db2.gz	JVXBZRGJVMCMBF-OWVAZHOYSA-N	0	0	454.388	2.056	10	5		JEBERN
O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SCC(=O)C2C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000100047887	569751941	/nfs/dbraw/zinc/75/19/41/569751941.db2.gz	AJAYYHYWTPEASL-GHTZIAJQSA-N	0	0	469.475	2.050	10	5		JEBERN