smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cccc(-n2ccnc2)c1	ZINC000187147309	328004841	/nfs/dbraw/zinc/00/48/41/328004841.db2.gz	PIXWIYIRYDPZCZ-LLVKDONJSA-N	-1	1	353.338	2.372	10	5		FEBEMM
C[C@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)c1cccc(-n2ccnc2)c1	ZINC000175057135	327371214	/nfs/dbraw/zinc/37/12/14/327371214.db2.gz	YIIHXIMKRSTSNF-NSHDSACASA-N	-1	1	353.338	2.372	10	5		FEBEMM
CCN1C(=O)Cc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000010063713	204389759	/nfs/dbraw/zinc/38/97/59/204389759.db2.gz	VROQRZNYMAXAFZ-UHFFFAOYSA-N	-1	1	361.379	2.305	10	5		FEBEMM
CN(C)N=c1nc[n-]c(Nc2ccc(Br)cn2)c1[N+](=O)[O-]	ZINC000040628691	205073934	/nfs/dbraw/zinc/07/39/34/205073934.db2.gz	JONDSCIZJZAXSE-UHFFFAOYSA-N	-1	1	354.168	2.174	10	5		FEBEMM
Cc1ccc(Sc2nc[n-]c(=NN3CCN(C)CC3)c2[N+](=O)[O-])cc1	ZINC000040623599	208259253	/nfs/dbraw/zinc/25/92/53/208259253.db2.gz	JWDYIIQLMFMOAK-UHFFFAOYSA-N	-1	1	360.443	2.419	10	5		FEBEMM
O=c1[n-]cnc(Nc2ccc(I)cc2)c1[N+](=O)[O-]	ZINC000040649299	208262021	/nfs/dbraw/zinc/26/20/21/208262021.db2.gz	SXAKFFQAQUNCFY-UHFFFAOYSA-N	-1	1	358.095	2.026	10	5		FEBEMM
COCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1	ZINC000040882806	208273445	/nfs/dbraw/zinc/27/34/45/208273445.db2.gz	XGZGKQIOIHWZFV-UHFFFAOYSA-N	-1	1	353.316	2.062	10	5		FEBEMM
Cc1cc(O)ccc1N1C(=O)C[C@@H](Nc2cc([N+](=O)[O-])ccc2[O-])C1=O	ZINC000102311654	209234944	/nfs/dbraw/zinc/23/49/44/209234944.db2.gz	NNKPRQQZOWGSIW-CYBMUJFWSA-N	-1	1	357.322	2.058	10	5		FEBEMM
O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@H]1C[C@H](O)c1ccccc1	ZINC000185762317	327932034	/nfs/dbraw/zinc/93/20/34/327932034.db2.gz	HESQSQJOTIIESU-HOCLYGCPSA-N	-1	1	357.366	2.424	10	5		FEBEMM
Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)c1C	ZINC000121068846	326310608	/nfs/dbraw/zinc/31/06/08/326310608.db2.gz	IVVZMHMRWXTVFU-JSGCOSHPSA-N	-1	1	355.460	2.219	10	5		FEBEMM
O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1	ZINC000185762338	327932064	/nfs/dbraw/zinc/93/20/64/327932064.db2.gz	HESQSQJOTIIESU-GDBMZVCRSA-N	-1	1	357.366	2.424	10	5		FEBEMM
CCc1nc(C2([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)CCCC2)no1	ZINC000185896608	548054132	/nfs/dbraw/zinc/05/41/32/548054132.db2.gz	CIYLCNHJRZSYKP-UHFFFAOYSA-N	-1	1	366.399	2.288	10	5		FEBEMM
O=[N+]([O-])c1cccc(Cl)c1S(=O)(=O)[N-][C@H](CO)c1ccccc1	ZINC000158453971	326896620	/nfs/dbraw/zinc/89/66/20/326896620.db2.gz	WRLHVAUWRUASPC-GFCCVEGCSA-N	-1	1	356.787	2.260	10	5		FEBEMM
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)[N-][C@H](CO)c1ccccc1	ZINC000102888495	543084208	/nfs/dbraw/zinc/08/42/08/543084208.db2.gz	KLCLEIGNUKEPCT-GFCCVEGCSA-N	-1	1	356.787	2.260	10	5		FEBEMM
CCOc1ccc(NC(=O)CSc2nc(C)cc(=O)[n-]2)c([N+](=O)[O-])c1	ZINC000006380844	539427267	/nfs/dbraw/zinc/42/72/67/539427267.db2.gz	RWHCLGSXVPSQHW-UHFFFAOYSA-N	-1	1	364.383	2.116	10	5		FEBEMM
C[C@@H](NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O)c1cccc(-n2ccnc2)c1	ZINC000175057158	327371375	/nfs/dbraw/zinc/37/13/75/327371375.db2.gz	YIIHXIMKRSTSNF-LLVKDONJSA-N	-1	1	353.338	2.372	10	5		FEBEMM
CC(C)[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1	ZINC000246217691	549081919	/nfs/dbraw/zinc/08/19/19/549081919.db2.gz	PRPWOFLRZGPKHD-ZYHUDNBSSA-N	-1	1	361.851	2.255	10	5		FEBEMM
CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1	ZINC000226862982	548750702	/nfs/dbraw/zinc/75/07/02/548750702.db2.gz	RZUFRZRAUIAHFD-UHFFFAOYSA-N	-1	1	353.331	2.493	10	5		FEBEMM
Cc1cc(O)ccc1N1C(=O)C[C@H](Nc2cc([N+](=O)[O-])ccc2[O-])C1=O	ZINC000016901750	220195892	/nfs/dbraw/zinc/19/58/92/220195892.db2.gz	NNKPRQQZOWGSIW-ZDUSSCGKSA-N	-1	1	357.322	2.058	10	5		FEBEMM
Cc1cccnc1[N-]c1ncnc(N(C)C2CCN(C)CC2)c1[N+](=O)[O-]	ZINC000040626051	220914745	/nfs/dbraw/zinc/91/47/45/220914745.db2.gz	DRJXCEXTABSOJJ-UHFFFAOYSA-N	-1	1	357.418	2.362	10	5		FEBEMM
O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1	ZINC000185762300	548032183	/nfs/dbraw/zinc/03/21/83/548032183.db2.gz	HESQSQJOTIIESU-GOEBONIOSA-N	-1	1	357.366	2.424	10	5		FEBEMM
CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C1	ZINC000246229538	549085114	/nfs/dbraw/zinc/08/51/14/549085114.db2.gz	QTWNPHMLRKSMJE-GXFFZTMASA-N	-1	1	361.851	2.255	10	5		FEBEMM
COC(=O)c1cnc([N-]c2cnn(Cc3ccncc3)c2)c([N+](=O)[O-])c1	ZINC000302758283	553730803	/nfs/dbraw/zinc/73/08/03/553730803.db2.gz	JFZBFROCBQKOIJ-UHFFFAOYSA-N	-1	1	354.326	2.160	10	5		FEBEMM
O=C(c1c[n-]c(=O)c([N+](=O)[O-])c1)N1CCC[C@@H]1C[C@H](O)c1ccccc1	ZINC000185762359	327931945	/nfs/dbraw/zinc/93/19/45/327931945.db2.gz	HESQSQJOTIIESU-ZBFHGGJFSA-N	-1	1	357.366	2.424	10	5		FEBEMM
CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2c(Cl)cccc2[N+](=O)[O-])C1	ZINC000246217682	549082018	/nfs/dbraw/zinc/08/20/18/549082018.db2.gz	PRPWOFLRZGPKHD-CMPLNLGQSA-N	-1	1	361.851	2.255	10	5		FEBEMM
CCOC(=O)c1ccccc1[N-]c1ncnc(NCCOC)c1[N+](=O)[O-]	ZINC000040657011	211751965	/nfs/dbraw/zinc/75/19/65/211751965.db2.gz	VDXBRRAUMGAYCY-UHFFFAOYSA-N	-1	1	361.358	2.363	10	5		FEBEMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]Cc2ccc(OCC3CC3)nc2)s1	ZINC000159764277	545978677	/nfs/dbraw/zinc/97/86/77/545978677.db2.gz	OFQZVJQISDLMHT-UHFFFAOYSA-N	-1	1	369.424	2.319	10	5		FEBEMM
O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)[N-][C@H](CO)c1ccccc1	ZINC000158452534	672269320	/nfs/dbraw/zinc/26/93/20/672269320.db2.gz	QSIQGAMAABWMNZ-GFCCVEGCSA-N	-1	1	356.787	2.260	10	5		FEBEMM
COC(=O)C1CCN(c2ncnc([N-]c3ccc(C)cn3)c2[N+](=O)[O-])CC1	ZINC000040660631	132948424	/nfs/dbraw/zinc/94/84/24/132948424.db2.gz	HUEOFCJURKBUBF-UHFFFAOYSA-N	-1	1	372.385	2.221	10	5		FEBEMM
CC(C)[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)C1	ZINC000246229544	549085101	/nfs/dbraw/zinc/08/51/01/549085101.db2.gz	QTWNPHMLRKSMJE-ZWNOBZJWSA-N	-1	1	361.851	2.255	10	5		FEBEMM
C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)c1cccc(-n2ccnc2)c1	ZINC000187147292	328004812	/nfs/dbraw/zinc/00/48/12/328004812.db2.gz	PIXWIYIRYDPZCZ-NSHDSACASA-N	-1	1	353.338	2.372	10	5		FEBEMM
Cc1ccc([N+](=O)[O-])c(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)c1C	ZINC000121068672	326310640	/nfs/dbraw/zinc/31/06/40/326310640.db2.gz	IVVZMHMRWXTVFU-GXTWGEPZSA-N	-1	1	355.460	2.219	10	5		FEBEMM