smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+](C)(C)C=O	2165324	342970411	/nfs/dbraw/zinc/97/04/11/342970411.db2.gz	KQSNWTJYKQDJJN-UHFFFAOYSA-N	1	0	88.130	-0.151	50	5		ABBARO
C=CC(=O)NCC[N+](C)(C)C	33992321	166156817	/nfs/dbraw/zinc/15/68/17/166156817.db2.gz	UOASMSQZBFHQGX-UHFFFAOYSA-O	1	0	157.237	-0.005	50	5		ABBARO
COC(=O)CCN[N+](C)(C)C	3129738	168086658	/nfs/dbraw/zinc/08/66/58/168086658.db2.gz	UBIBSCGLWOVZDO-UHFFFAOYSA-N	1	0	161.225	-0.240	50	5		ABBARO
COc1nn(CC[NH3+])cc1[N+](=O)[O-]	12357723	168290921	/nfs/dbraw/zinc/29/09/21/168290921.db2.gz	KQSPXJGKQXGOFO-UHFFFAOYSA-N	1	0	186.171	-0.241	50	5		ABBARO
C[C@H]1[C@@H]([N+](C)(C)C)CS1(=O)=O	71785405	168676182	/nfs/dbraw/zinc/67/61/82/168676182.db2.gz	NFVYSUIQIPLRQM-BQBZGAKWSA-N	1	0	178.277	-0.122	50	5		ABBARO
C[C@H]1[C@H]([N+](C)(C)C)CS1(=O)=O	71785403	168680322	/nfs/dbraw/zinc/68/03/22/168680322.db2.gz	NFVYSUIQIPLRQM-NKWVEPMBSA-N	1	0	178.277	-0.122	50	5		ABBARO
C[N+](C)(C)CC(F)([N+](=O)[O-])[N+](=O)[O-]	19324987	168691785	/nfs/dbraw/zinc/69/17/85/168691785.db2.gz	UIJCQVPBGUHUOM-UHFFFAOYSA-N	1	0	196.158	-0.131	50	5		ABBARO
C[N+](C)(C)CCO	3079337	168691800	/nfs/dbraw/zinc/69/18/00/168691800.db2.gz	OEYIOHPDSNJKLS-UHFFFAOYSA-N	1	0	104.173	-0.315	50	5	endogenous,fda	ABBARO
Cn1nc(C[NH3+])cc1[N+](=O)[O-]	72209634	169062175	/nfs/dbraw/zinc/06/21/75/169062175.db2.gz	FRYDJVIZNBZTPP-UHFFFAOYSA-N	1	0	156.145	-0.213	50	5		ABBARO
Cn1nc([N+](=O)[O-])cc1C[NH3+]	72209635	169063992	/nfs/dbraw/zinc/06/39/92/169063992.db2.gz	WOLRHVSTTPUWHW-UHFFFAOYSA-N	1	0	156.145	-0.213	50	5		ABBARO
Cn1nnc(CC[N+](C)(C)C)n1	500601	169068115	/nfs/dbraw/zinc/06/81/15/169068115.db2.gz	PXVAZGIIJFOOEH-UHFFFAOYSA-N	1	0	170.240	-0.541	50	5		ABBARO
Cn1nnnc1CC[N+](C)(C)C	2342315	169069297	/nfs/dbraw/zinc/06/92/97/169069297.db2.gz	UUODCMNUIADKPB-UHFFFAOYSA-N	1	0	170.240	-0.541	50	5		ABBARO
Cn1nnnc1C[N+](C)(C)C	499882	169070457	/nfs/dbraw/zinc/07/04/57/169070457.db2.gz	SEJQHKQVQYJGGL-UHFFFAOYSA-N	1	0	156.213	-0.584	50	5		ABBARO
NC(=[NH2+])Cn1cc([N+](=O)[O-])cn1	40538801	169137606	/nfs/dbraw/zinc/13/76/06/169137606.db2.gz	OGILUYXTAQRFMC-UHFFFAOYSA-N	1	0	169.144	-0.273	50	5	in-vitro	ABBARO
[NH3+]CCNC(=O)c1cc([N+](=O)[O-])n[nH]1	4244009	169188210	/nfs/dbraw/zinc/18/82/10/169188210.db2.gz	UXEHNLFFMIYUMO-UHFFFAOYSA-N	1	0	199.170	-0.994	50	5		ABBARO
Nc1n[nH]c(NCC[NH3+])c1[N+](=O)[O-]	3832440	169190709	/nfs/dbraw/zinc/19/07/09/169190709.db2.gz	ZPSOAGXYZFMNJY-UHFFFAOYSA-N	1	0	186.175	-0.729	50	5		ABBARO
[NH3+]CCn1ccc([N+](=O)[O-])n1	2535104	169201450	/nfs/dbraw/zinc/20/14/50/169201450.db2.gz	ZUIVDEOQMZTGIX-UHFFFAOYSA-N	1	0	156.145	-0.250	50	5	in-vitro	ABBARO
[NH3+]CCn1cc([N+](=O)[O-])cn1	2534305	169202156	/nfs/dbraw/zinc/20/21/56/169202156.db2.gz	GZTQKSKBFGFMNR-UHFFFAOYSA-N	1	0	156.145	-0.250	50	5	in-vitro	ABBARO
[NH3+]CCn1ccnc1[N+](=O)[O-]	1580428	169202240	/nfs/dbraw/zinc/20/22/40/169202240.db2.gz	WGPFDZRLUUOFTI-UHFFFAOYSA-N	1	0	156.145	-0.250	50	5		ABBARO
[O-][N+]12CC[N+](F)(CC1)CC2	388683	169455720	/nfs/dbraw/zinc/45/57/20/169455720.db2.gz	CCHDNAOWTULYEX-UHFFFAOYSA-N	1	0	148.181	-0.079	50	5		ABBARO
C[N+](C)(CF)CCO	1663405	170999885	/nfs/dbraw/zinc/99/98/85/170999885.db2.gz	PBVFROWIWWGIFK-UHFFFAOYSA-N	1	0	122.163	-0.018	50	5	in-vitro	ABBARO
C[N+](C)(C)[C@@H]1CCS(=O)(=O)C1	3865801	171010308	/nfs/dbraw/zinc/01/03/08/171010308.db2.gz	CWTKGXWKNJANED-SSDOTTSWSA-N	1	0	178.277	-0.120	50	5		ABBARO
C[N+](C)(C)[C@H]1CCS(=O)(=O)C1	3865802	171010420	/nfs/dbraw/zinc/01/04/20/171010420.db2.gz	CWTKGXWKNJANED-ZETCQYMHSA-N	1	0	178.277	-0.120	50	5		ABBARO
C[N+](C)(CCO)CCO	4284399	171011830	/nfs/dbraw/zinc/01/18/30/171011830.db2.gz	FIVJMCNNMIGYRO-UHFFFAOYSA-N	1	0	134.199	-0.953	50	5	in-vitro	ABBARO
C[N+]1(C)CCNCC1	5071679	171014989	/nfs/dbraw/zinc/01/49/89/171014989.db2.gz	CKQFWQCSMNUSRI-UHFFFAOYSA-N	1	0	115.200	-0.334	50	5	in-vitro	ABBARO
C[N+]1(C)CCNC(=O)CC1	1722028	171207855	/nfs/dbraw/zinc/20/78/55/171207855.db2.gz	FHQTZXMLTUSTAQ-UHFFFAOYSA-O	1	0	143.210	-0.417	50	5		ABBARO
O=[N+]([O-])c1n[nH]c(N2CC[NH2+]CC2)n1	536954727	325670516	/nfs/dbraw/zinc/67/05/16/325670516.db2.gz	YTUUAFZXEFKGLN-UHFFFAOYSA-N	1	0	198.186	-0.878	50	5		ABBARO
C[N+](C)(C)c1cnc(=O)[nH]c1	39052	342924586	/nfs/dbraw/zinc/92/45/86/342924586.db2.gz	HGXUKBQTBZTHGF-UHFFFAOYSA-O	1	0	154.193	-0.033	50	5		ABBARO
C[N+]12CCN(CC1)CC2	1606292	342951645	/nfs/dbraw/zinc/95/16/45/342951645.db2.gz	JNSNZDTWADRPFR-UHFFFAOYSA-N	1	0	127.211	-0.238	50	5		ABBARO
C[N+](C)(C)C[C@H](O)CO	6068134	343012255	/nfs/dbraw/zinc/01/22/55/343012255.db2.gz	SVMYVYPFRUNJLY-LURJTMIESA-N	1	0	134.199	-0.954	50	5		ABBARO
C[N+](C)(C)C[C@@H](O)CO	6068147	343012271	/nfs/dbraw/zinc/01/22/71/343012271.db2.gz	SVMYVYPFRUNJLY-ZCFIWIBFSA-N	1	0	134.199	-0.954	50	5		ABBARO
C[N+]1([O-])CCN(C2CC[NH2+]CC2)CC1	230457499	344636712	/nfs/dbraw/zinc/63/67/12/344636712.db2.gz	SDBJVRBTFUCWAW-UHFFFAOYSA-N	1	0	199.298	-0.002	50	5		ABBARO
C[N+](C)(C)CCOC(N)=O	3079342	351315896	/nfs/dbraw/zinc/31/58/96/351315896.db2.gz	VPJXQGSRWJZDOB-UHFFFAOYSA-O	1	0	147.198	-0.212	50	5	fda	ABBARO
C[C@@H]1[C@H]([N+](C)(C)C)CS1(=O)=O	71785402	351612739	/nfs/dbraw/zinc/61/27/39/351612739.db2.gz	NFVYSUIQIPLRQM-RNFRBKRXSA-N	1	0	178.277	-0.122	50	5		ABBARO
C[C@@H]1[C@@H]([N+](C)(C)C)CS1(=O)=O	71785404	351613010	/nfs/dbraw/zinc/61/30/10/351613010.db2.gz	NFVYSUIQIPLRQM-RQJHMYQMSA-N	1	0	178.277	-0.122	50	5		ABBARO