smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1CCN(CCNS(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)CC1	ZINC000170603648	569244042	/nfs/dbraw/zinc/24/40/42/569244042.db2.gz	YGMYUAGATAJQHU-UHFFFAOYSA-N	0	3	421.317	1.273	50	5		HDBAHN
COCCOc1cc([N+](=O)[O-])c(C(=O)NC2CCN(CCOC)CC2)cc1OC	ZINC000058130265	568888756	/nfs/dbraw/zinc/88/87/56/568888756.db2.gz	LKPFQDGSYGUBHN-UHFFFAOYSA-N	0	3	411.455	1.469	50	5		HDBAHN
COCCN1CC[C@@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1	ZINC000058214101	568900803	/nfs/dbraw/zinc/90/08/03/568900803.db2.gz	SOHCGDUAEVAYCO-HNNXBMFYSA-N	0	3	412.512	1.760	50	5		HDBAHN
Cc1c(C(=O)N[C@H](C)CN2C[C@H](C)C[C@@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000229815514	568959572	/nfs/dbraw/zinc/95/95/72/568959572.db2.gz	KIWCZOZTIMAKDZ-JHJVBQTASA-N	0	3	412.512	1.647	50	5		HDBAHN
CCN(CC)S(=O)(=O)c1ccc(NCCN2CCN(CC)CC2)c([N+](=O)[O-])c1	ZINC000031784493	568931143	/nfs/dbraw/zinc/93/11/43/568931143.db2.gz	XFEVQCPOSOATIQ-UHFFFAOYSA-N	0	3	413.544	1.675	50	5		HDBAHN
CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286417	571064704	/nfs/dbraw/zinc/06/47/04/571064704.db2.gz	IMEFHJVFSIXSFC-GOSISDBHSA-N	0	3	417.466	1.403	50	5		HDBAHN
CC(C)NC(=O)CN(C)C1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1	ZINC000095448037	568612525	/nfs/dbraw/zinc/61/25/25/568612525.db2.gz	KWGHPANRLXBSJV-UHFFFAOYSA-N	0	3	407.427	1.564	50	5		HDBAHN
O=[N+]([O-])c1ccc(OC[C@@H](O)CNCCNc2nccc(C(F)(F)F)n2)cc1	ZINC000004299474	568959492	/nfs/dbraw/zinc/95/94/92/568959492.db2.gz	ZBORAOPONNNRAL-LBPRGKRZSA-N	0	3	401.345	1.845	50	5		HDBAHN
Cc1ccc(S(=O)(=O)N2CCN(c3cc(N(C)C)nc(C)n3)CC2)cc1[N+](=O)[O-]	ZINC000015671233	568961643	/nfs/dbraw/zinc/96/16/43/568961643.db2.gz	ARNRVPMHJYODIP-UHFFFAOYSA-N	0	3	420.495	1.579	50	5		HDBAHN
O=[N+]([O-])c1ccc(OC[C@H](O)CNCCNc2nccc(C(F)(F)F)n2)cc1	ZINC000004299473	568959509	/nfs/dbraw/zinc/95/95/09/568959509.db2.gz	ZBORAOPONNNRAL-GFCCVEGCSA-N	0	3	401.345	1.845	50	5		HDBAHN
Cc1c(C(=O)N[C@@H](C)CN2C[C@H](C)C[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000078821767	569420687	/nfs/dbraw/zinc/42/06/87/569420687.db2.gz	KIWCZOZTIMAKDZ-XQQFMLRXSA-N	0	3	412.512	1.647	50	5		HDBAHN
COCCN1CC[C@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)C1	ZINC000058214099	568900795	/nfs/dbraw/zinc/90/07/95/568900795.db2.gz	SOHCGDUAEVAYCO-OAHLLOKOSA-N	0	3	412.512	1.760	50	5		HDBAHN
Cc1nc(N(C)C)cc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	ZINC000015838388	569013687	/nfs/dbraw/zinc/01/36/87/569013687.db2.gz	ZCDDWPWUHWQCJE-UHFFFAOYSA-N	0	3	406.468	1.270	50	5		HDBAHN
CCOC(=O)C1=C(CN2CCCN(C)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000067286419	571064411	/nfs/dbraw/zinc/06/44/11/571064411.db2.gz	IMEFHJVFSIXSFC-SFHVURJKSA-N	0	3	417.466	1.403	50	5		HDBAHN
COC[C@H](O)CN1CCC(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1	ZINC000095445001	568611647	/nfs/dbraw/zinc/61/16/47/568611647.db2.gz	SHOVKGPZEXLRCU-QGZVFWFLSA-N	0	3	406.483	1.397	50	5		HDBAHN
C[C@H]1CCCN(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	ZINC000040118721	571174993	/nfs/dbraw/zinc/17/49/93/571174993.db2.gz	BJLHOQKPHWYEHG-HNNXBMFYSA-N	0	3	412.512	1.760	50	5		HDBAHN
CC(C)Nc1nc(NCCO)nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1	ZINC000225815757	568782369	/nfs/dbraw/zinc/78/23/69/568782369.db2.gz	ZBILMONBNILPFU-UHFFFAOYSA-N	0	3	402.459	1.331	50	5		HDBAHN
Cc1nn(CCC(=O)NCc2ccc(CN3CCN(C)CC3)cc2)c(C)c1[N+](=O)[O-]	ZINC000058251188	568906334	/nfs/dbraw/zinc/90/63/34/568906334.db2.gz	SSBKOJXREOEBBA-UHFFFAOYSA-N	0	3	414.510	1.862	50	5		HDBAHN
Cc1c(C(=O)N[C@H](C)CN2C[C@@H](C)C[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000078821790	569420692	/nfs/dbraw/zinc/42/06/92/569420692.db2.gz	KIWCZOZTIMAKDZ-RWMBFGLXSA-N	0	3	412.512	1.647	50	5		HDBAHN
C[C@@H]1CCCN(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1	ZINC000040118720	571175103	/nfs/dbraw/zinc/17/51/03/571175103.db2.gz	BJLHOQKPHWYEHG-OAHLLOKOSA-N	0	3	412.512	1.760	50	5		HDBAHN
CCN(CC)S(=O)(=O)c1ccc(NCCCN2CCC(O)CC2)c([N+](=O)[O-])c1	ZINC000040152822	571200248	/nfs/dbraw/zinc/20/02/48/571200248.db2.gz	HGBOROQBFXDDRG-UHFFFAOYSA-N	0	3	414.528	1.884	50	5		HDBAHN
CCN1CCN(C(=O)c2[nH]nc3c2CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034789669	568827403	/nfs/dbraw/zinc/82/74/03/568827403.db2.gz	LFLFVFPWTSTRJS-UHFFFAOYSA-N	0	3	412.450	1.294	50	5		HDBAHN
Cc1nc(N(C)C)cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1	ZINC000015671232	568961610	/nfs/dbraw/zinc/96/16/10/568961610.db2.gz	AGKAWKOGVNPXOP-UHFFFAOYSA-N	0	3	406.468	1.270	50	5		HDBAHN
Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	ZINC000015838326	569013669	/nfs/dbraw/zinc/01/36/69/569013669.db2.gz	RSTMDJOJWYQENG-UHFFFAOYSA-N	0	3	412.450	1.492	50	5		HDBAHN
COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1	ZINC000004741255	559043661	/nfs/dbraw/zinc/04/36/61/559043661.db2.gz	OESCWOVHKMDAJI-UHFFFAOYSA-N	0	3	419.482	1.348	50	5		HDBAHN
CN(C)CCn1c2c(c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc1=O)CCC2	ZINC000004851706	559191240	/nfs/dbraw/zinc/19/12/40/559191240.db2.gz	CJQKBDYUGYZDSX-UHFFFAOYSA-N	0	3	417.491	1.933	50	5		HDBAHN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1	ZINC000008984921	571205648	/nfs/dbraw/zinc/20/56/48/571205648.db2.gz	FYRGZMZNWRIVIR-UHFFFAOYSA-N	0	3	424.523	1.516	50	5		HDBAHN
CC(C)NC(=O)CN(C)C1CCN(C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1	ZINC000095448035	568612532	/nfs/dbraw/zinc/61/25/32/568612532.db2.gz	QUTVTLQLLHEDCM-UHFFFAOYSA-N	0	3	405.499	1.722	50	5		HDBAHN
Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)n1	ZINC000015838324	569013674	/nfs/dbraw/zinc/01/36/74/569013674.db2.gz	YKUWYYGKODSBSD-UHFFFAOYSA-N	0	3	412.450	1.492	50	5		HDBAHN
COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN(C)C)S(=O)(=O)c1ccccc1	ZINC000001902396	569057385	/nfs/dbraw/zinc/05/73/85/569057385.db2.gz	PXGQGVIQIHOZNN-OAHLLOKOSA-N	0	3	409.464	1.721	50	5		HDBAHN
Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)n1	ZINC000015671205	568961650	/nfs/dbraw/zinc/96/16/50/568961650.db2.gz	XCKBQKYLLVUWBA-UHFFFAOYSA-N	0	3	412.450	1.492	50	5		HDBAHN
COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN(C)C)S(=O)(=O)c1ccccc1	ZINC000002206735	569296708	/nfs/dbraw/zinc/29/67/08/569296708.db2.gz	PXGQGVIQIHOZNN-HNNXBMFYSA-N	0	3	409.464	1.721	50	5		HDBAHN
Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1CCC(O)(CN2CCOCC2)CC1	ZINC000095459752	568619875	/nfs/dbraw/zinc/61/98/75/568619875.db2.gz	OPDSVNLOAYVRCI-UHFFFAOYSA-N	0	3	406.483	1.391	50	5		HDBAHN
Cc1c(C(=O)N[C@H](C)CN2C[C@H](C)C[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000078821776	569420706	/nfs/dbraw/zinc/42/07/06/569420706.db2.gz	KIWCZOZTIMAKDZ-FRRDWIJNSA-N	0	3	412.512	1.647	50	5		HDBAHN
CN(C)CCn1c2c(c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc1=O)CCC2	ZINC000004851710	559191285	/nfs/dbraw/zinc/19/12/85/559191285.db2.gz	FRXLPFNNARPZMG-UHFFFAOYSA-N	0	3	417.491	1.933	50	5		HDBAHN
COC[C@@H](O)CN1CCC(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1	ZINC000095445002	568611689	/nfs/dbraw/zinc/61/16/89/568611689.db2.gz	SHOVKGPZEXLRCU-KRWDZBQOSA-N	0	3	406.483	1.397	50	5		HDBAHN
NS(=O)(=O)c1ccc(NC(=O)CNCCCNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000019833532	569430849	/nfs/dbraw/zinc/43/08/49/569430849.db2.gz	BJLKPEUXNQBINR-UHFFFAOYSA-N	0	3	407.452	1.273	50	5		HDBAHN