smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)N[N+]12CCN(CC1)CC2	ZINC000001557892	170243394	/nfs/dbraw/zinc/24/33/94/170243394.db2.gz	XYSUAQKZVYOJPW-UHFFFAOYSA-O	1	0	200.262	-0.207	40	5		BBBBRO
C[N+]1(CC(O)(O)C(F)F)CCOCC1	ZINC000001643031	383916188	/nfs/dbraw/zinc/91/61/88/383916188.db2.gz	GIOJHVGVNWOUCZ-UHFFFAOYSA-N	1	0	212.216	-0.591	40	5		BBBBRO
CO[C@@H](C)[C@H]1[C@H]([N+](C)(C)C)CS1(=O)=O	ZINC000001721963	342711078	/nfs/dbraw/zinc/71/10/78/342711078.db2.gz	VBKYKUMTHZPFBI-YIZRAAEISA-N	1	0	222.330	-0.107	40	5		BBBBRO
Cn1nnc(CC[N+]2(C)CCOCC2)n1	ZINC000001726472	187584417	/nfs/dbraw/zinc/58/44/17/187584417.db2.gz	GOCIMVJZOULREY-UHFFFAOYSA-N	1	0	212.277	-0.771	40	5		BBBBRO
Cn1cc([N+](=O)[O-])c(C(=O)NCC[NH3+])n1	ZINC000002565567	346219532	/nfs/dbraw/zinc/21/95/32/346219532.db2.gz	VNKPQGKDEYMSTQ-UHFFFAOYSA-N	1	0	213.197	-0.983	40	5		BBBBRO
CO[C@@H](C)[C@@H]1[C@H]([N+](C)(C)C)CS1(=O)=O	ZINC000004973147	342755271	/nfs/dbraw/zinc/75/52/71/342755271.db2.gz	VBKYKUMTHZPFBI-DJLDLDEBSA-N	1	0	222.330	-0.107	40	5		BBBBRO
CN(C)[C@@H]1CS(=O)(=O)C[C@@H]1[N+](C)(C)C	ZINC000005013209	342756469	/nfs/dbraw/zinc/75/64/69/342756469.db2.gz	XIFIVUUXPRZODC-BDAKNGLRSA-N	1	0	221.346	-0.580	40	5		BBBBRO
CN(C)[C@@H]1CS(=O)(=O)C[C@H]1[N+](C)(C)C	ZINC000005013211	342756660	/nfs/dbraw/zinc/75/66/60/342756660.db2.gz	XIFIVUUXPRZODC-RKDXNWHRSA-N	1	0	221.346	-0.580	40	5		BBBBRO
CN(C)[C@H]1CS(=O)(=O)C[C@H]1[N+](C)(C)C	ZINC000005013212	172541435	/nfs/dbraw/zinc/54/14/35/172541435.db2.gz	XIFIVUUXPRZODC-DTWKUNHWSA-N	1	0	221.346	-0.580	40	5		BBBBRO
CN(C)[C@H]1CS(=O)(=O)C[C@@H]1[N+](C)(C)C	ZINC000005983892	342772470	/nfs/dbraw/zinc/77/24/70/342772470.db2.gz	XIFIVUUXPRZODC-IUCAKERBSA-N	1	0	221.346	-0.580	40	5		BBBBRO
Br[N+]12CN3CN(CN(C3)C1)C2	ZINC000019319639	166096735	/nfs/dbraw/zinc/09/67/35/166096735.db2.gz	VBMSVYFNXLNXCL-UHFFFAOYSA-N	1	0	220.094	-0.195	40	5		BBBBRO
CC1(C)N(O)c2ccc([N+](=O)[O-])cc2[N+]1=O	ZINC000019319713	188461203	/nfs/dbraw/zinc/46/12/03/188461203.db2.gz	YLVSVJDCTDBERH-UHFFFAOYSA-N	1	0	223.188	-0.678	40	5		BBBBRO
O=[N+]([O-])c1ccc2c(c1)[N+](=O)C1(CCCC1)N2O	ZINC000019324201	182941595	/nfs/dbraw/zinc/94/15/95/182941595.db2.gz	LCFCUDVZEQEHDG-UHFFFAOYSA-N	1	0	249.226	-0.144	40	5		BBBBRO
N[n+]1cnn(Cc2ccccc2[N+](=O)[O-])c1	ZINC000033682006	356701254	/nfs/dbraw/zinc/70/12/54/356701254.db2.gz	NCKBUPZTDQYPEZ-UHFFFAOYSA-N	1	0	220.212	-0.159	40	5		BBBBRO
O=[N+]([O-])c1cnc(N2CC[NH2+]CC2)nc1	ZINC000040435104	132347722	/nfs/dbraw/zinc/34/77/22/132347722.db2.gz	XNOCXWZSVVSETC-UHFFFAOYSA-N	1	0	209.209	-0.206	40	5		BBBBRO
Cc1nonc1C[N+]12CN3CN(CN(C3)C1)C2	ZINC000256055782	487555062	/nfs/dbraw/zinc/55/50/62/487555062.db2.gz	SYRDNYXZASHPBH-UHFFFAOYSA-N	1	0	237.287	-0.613	40	5		BBBBRO
CN(CC[NH3+])Cc1cc([N+](=O)[O-])n(C)n1	ZINC000408716322	384351468	/nfs/dbraw/zinc/35/14/68/384351468.db2.gz	LMMATSIRZBADML-UHFFFAOYSA-N	1	0	213.241	-0.281	40	5		BBBBRO
Cn1nc([N+](=O)[O-])cc1C[NH2+]CCO	ZINC000408716973	384353999	/nfs/dbraw/zinc/35/39/99/384353999.db2.gz	UFKYNIRGHJSTFD-UHFFFAOYSA-N	1	0	200.198	-0.590	40	5		BBBBRO
[NH3+]CCn1cc(-n2cc([N+](=O)[O-])cn2)cn1	ZINC000685936745	538759408	/nfs/dbraw/zinc/75/94/08/538759408.db2.gz	VAQUFMKNROFXGR-UHFFFAOYSA-N	1	0	222.208	-0.064	40	5		BBBBRO