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)[C@@H]([NH3+])c1ccc(O)c(O)c1	85479022	573039927	/nfs/dbraw/zinc/03/99/27/573039927.db2.gz	BLEDBBPEBDJXGP-QMMMGPOBSA-N	1	2	197.190	0.271	50	10		ACCALO
CN(CCO)c1ccc([NH3+])cc1	20374521	167884016	/nfs/dbraw/zinc/88/40/16/167884016.db2.gz	GJMFIOIYHBJNOY-UHFFFAOYSA-N	1	2	166.224	0.697	50	10	in-vitro	ACCALO
COP(=O)(OC)C([N+]#N)=C(C)O	40435381	168203325	/nfs/dbraw/zinc/20/33/25/168203325.db2.gz	SQHSJJGGWYIFCD-UHFFFAOYSA-N	1	2	192.111	0.690	50	10		ACCALO
COP(=O)(OC)C([N+]#N)C(C)=O	40435381	168203326	/nfs/dbraw/zinc/20/33/26/168203326.db2.gz	SQHSJJGGWYIFCD-UHFFFAOYSA-N	1	2	192.111	0.690	50	10		ACCALO
NC(=O)CC[NH2+]c1ccc(N)cc1	36747121	169149596	/nfs/dbraw/zinc/14/95/96/169149596.db2.gz	LUAFQKXRHWACEG-UHFFFAOYSA-N	1	2	179.223	0.556	50	10	in-vitro	ACCALO
[NH3+]Cc1cc([N+](=O)[O-])ccc1O	12504704	169221007	/nfs/dbraw/zinc/22/10/07/169221007.db2.gz	DAJRJDKWBYJJTB-UHFFFAOYSA-N	1	2	168.152	0.759	50	10	in-vitro	ACCALO
[NH3+]Cc1ccc([N+](=O)[O-])cc1O	82633167	169223167	/nfs/dbraw/zinc/22/31/67/169223167.db2.gz	PAFDSHIQFYZQSM-UHFFFAOYSA-N	1	2	168.152	0.759	50	10		ACCALO
Nc1ccc(C2=[NH+]NC(=O)CC2)cc1	40094	169291424	/nfs/dbraw/zinc/29/14/24/169291424.db2.gz	XMTUHSIIBGFSTQ-UHFFFAOYSA-N	1	2	189.218	0.883	50	10	in-vitro	ACCALO
[NH3+]c1ccc(N2CC[C@@H](O)C2)cc1	42783224	169292304	/nfs/dbraw/zinc/29/23/04/169292304.db2.gz	QSXNLJITQBHSMT-SNVBAGLBSA-N	1	2	178.235	0.840	50	10		ACCALO
Nc1ccc([NH2+]CCO)cc1	8306618	169292590	/nfs/dbraw/zinc/29/25/90/169292590.db2.gz	RBUQOUQQUQCSAU-UHFFFAOYSA-N	1	2	152.197	0.673	50	10	in-vitro	ACCALO
[NH3+]c1ccc(NCCO)cc1	8306618	169292591	/nfs/dbraw/zinc/29/25/91/169292591.db2.gz	RBUQOUQQUQCSAU-UHFFFAOYSA-N	1	2	152.197	0.673	50	10	in-vitro	ACCALO
[NH3+]c1ccc(N2CC[C@H](O)C2)cc1	42783223	169292676	/nfs/dbraw/zinc/29/26/76/169292676.db2.gz	QSXNLJITQBHSMT-JTQLQIEISA-N	1	2	178.235	0.840	50	10		ACCALO
[NH3+]c1ccc(N(CCO)CCO)cc1	5117196	171015440	/nfs/dbraw/zinc/01/54/40/171015440.db2.gz	ISCYHXYLVTWDJT-UHFFFAOYSA-N	1	2	196.250	0.060	50	10	biogenic,in-vitro	ACCALO
Nc1ccc([NH3+])cc1	8294962	171021212	/nfs/dbraw/zinc/02/12/12/171021212.db2.gz	CBCKQZAAMUWICA-UHFFFAOYSA-N	1	2	108.144	0.851	50	10	biogenic,in-vivo	ACCALO
C[N@H+](CCC(N)=O)c1ccc(N)cc1	36925763	343154812	/nfs/dbraw/zinc/15/48/12/343154812.db2.gz	YNJZYYWYACVMGM-UHFFFAOYSA-N	1	2	193.250	0.580	50	10		ACCALO
C[N@@H+](CCC(N)=O)c1ccc(N)cc1	36925763	343154814	/nfs/dbraw/zinc/15/48/14/343154814.db2.gz	YNJZYYWYACVMGM-UHFFFAOYSA-N	1	2	193.250	0.580	50	10		ACCALO
N#[N+]C1=C2C=CCC=C2NC1=O	4532198	351329916	/nfs/dbraw/zinc/32/99/16/351329916.db2.gz	GURJQHUTWUWLQT-UHFFFAOYSA-N	1	2	159.148	0.658	50	10		ACCALO
Nc1ccc(N2CC[NH2+]CC2=O)cc1	95896278	527491041	/nfs/dbraw/zinc/49/10/41/527491041.db2.gz	MULQTIPGVGXHBL-UHFFFAOYSA-N	1	2	191.234	0.205	50	10	in-vitro	ACCALO