smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCC[N@H+](CCC(=O)[O-])c1ccccc1	ZINC000105478929	186059188	/nfs/dbraw/zinc/05/91/88/186059188.db2.gz	APCVIZQBQJXLQZ-UHFFFAOYSA-N	0	2	263.381	3.938	10	30		CHEELN
CCCCCCC[N@@H+](CCC(=O)[O-])c1ccccc1	ZINC000105478929	186059189	/nfs/dbraw/zinc/05/91/89/186059189.db2.gz	APCVIZQBQJXLQZ-UHFFFAOYSA-N	0	2	263.381	3.938	10	30		CHEELN
Cc1cc(C)c(/N=C\c2cc([N+](=O)[O-])ccc2O)c(C)c1	ZINC000095938424	185034845	/nfs/dbraw/zinc/03/48/45/185034845.db2.gz	GJZQKKCJKOGLAH-MFOYZWKCSA-N	0	2	284.315	3.976	10	30		CHEELN
O=C1c2ccccc2C(O)=C1c1cc2ccccc2cn1	ZINC000003903155	566845497	/nfs/dbraw/zinc/84/54/97/566845497.db2.gz	XMHLTVDZQHCMQP-UHFFFAOYSA-N	0	2	273.291	3.857	10	30		CHEELN
N#C[C@H](C(=O)c1ccc(Br)o1)c1cccs1	ZINC000052902846	526507015	/nfs/dbraw/zinc/50/70/15/526507015.db2.gz	SFWJROMOBDBFMW-ZETCQYMHSA-N	0	2	296.145	3.594	10	30		CHEELN
N#C[C@@H](C(=O)C1CCCC1)c1c(F)cccc1Cl	ZINC000037344765	173143051	/nfs/dbraw/zinc/14/30/51/173143051.db2.gz	HQGZTCYYCOBICG-SNVBAGLBSA-N	0	2	265.715	3.846	10	30		CHEELN
N#C[C@@H](C(=O)c1ccc(Br)o1)c1cccs1	ZINC000052902845	526493359	/nfs/dbraw/zinc/49/33/59/526493359.db2.gz	SFWJROMOBDBFMW-SSDOTTSWSA-N	0	2	296.145	3.594	10	30		CHEELN
CCSc1nnc(NN=Cc2cccc3ccccc23)[nH]1	ZINC000020905376	171278859	/nfs/dbraw/zinc/27/88/59/171278859.db2.gz	KAIBAEZWDDDOEM-MHWRWJLKSA-N	0	2	297.387	3.516	10	30		CHEELN
Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1C	ZINC000083295197	260188942	/nfs/dbraw/zinc/18/89/42/260188942.db2.gz	DPODLIJMMLESBA-SXGWCWSVSA-N	0	2	270.288	3.668	10	30		CHEELN
N#CC=C(O)c1c[nH]c2c1cccc2OCc1ccccc1	ZINC000095911144	567909752	/nfs/dbraw/zinc/90/97/52/567909752.db2.gz	LWALCKAPXWNGMJ-UHFFFAOYSA-N	0	2	290.322	3.843	10	30		CHEELN
Cc1cc(C)c(C2=C(O)OC3(CCCC3)C2=O)c(C)c1	ZINC000100248116	230391581	/nfs/dbraw/zinc/39/15/81/230391581.db2.gz	KKHSXSIVBQMFIP-UHFFFAOYSA-N	0	2	272.344	3.751	10	30		CHEELN
O=[N+]([O-])c1cccc(/C=N/c2cnc3ccccc3c2)c1O	ZINC000004638548	567858439	/nfs/dbraw/zinc/85/84/39/567858439.db2.gz	ITFJSDQZJKGZTH-RQZCQDPDSA-N	0	2	293.282	3.599	10	30		CHEELN
O=[N+]([O-])c1ccc(O)c(/C=N/c2nc3ccccc3s2)c1	ZINC000005669774	567859710	/nfs/dbraw/zinc/85/97/10/567859710.db2.gz	WSKUZAQVRSHTBT-OVCLIPMQSA-N	0	2	299.311	3.661	10	30		CHEELN
O/N=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000100478485	230392066	/nfs/dbraw/zinc/39/20/66/230392066.db2.gz	SHNIRXYDMJCBIS-XRVIQIRUSA-N	0	2	257.133	3.532	10	30		CHEELN
N#C[C@H](C(=O)C1CCCC1)c1c(F)cccc1Cl	ZINC000037344766	173143109	/nfs/dbraw/zinc/14/31/09/173143109.db2.gz	HQGZTCYYCOBICG-JTQLQIEISA-N	0	2	265.715	3.846	10	30		CHEELN
Cc1cc(C)cc(/N=C\c2cc([N+](=O)[O-])ccc2O)c1	ZINC000008656681	170344334	/nfs/dbraw/zinc/34/43/34/170344334.db2.gz	ONGGLRPGYSKLST-SXGWCWSVSA-N	0	2	270.288	3.668	10	30		CHEELN
N#Cc1ccc(Nc2nccc(NC3CCCCC3)n2)cc1	ZINC000073198728	176460655	/nfs/dbraw/zinc/46/06/55/176460655.db2.gz	WWQVHSQPSKZXOA-UHFFFAOYSA-N	0	2	293.374	3.836	10	30		CHEELN
O=[N+]([O-])c1ccc(/N=C/c2c[nH]c3ccccc23)c(O)c1	ZINC000104998132	186037777	/nfs/dbraw/zinc/03/77/77/186037777.db2.gz	DUTDYHYHQQSOOT-RQZCQDPDSA-N	0	2	281.271	3.532	10	30		CHEELN
N#CC=C(O)c1c[nH]c2cccc(OCc3ccccc3)c21	ZINC000084858818	570253432	/nfs/dbraw/zinc/25/34/32/570253432.db2.gz	TYRFTFZJEHGGMZ-UHFFFAOYSA-N	0	2	290.322	3.843	10	30		CHEELN