smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(C2=NO[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cnn1C	ZINC000103507715	488502547	/nfs/dbraw/zinc/50/25/47/488502547.db2.gz	KMIAUIQYGONVBM-JSGCOSHPSA-N	0	2	355.310	0.929	50	5		FCBALN
Cc1c(C2=NO[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cnn1C	ZINC000103507708	488502406	/nfs/dbraw/zinc/50/24/06/488502406.db2.gz	KMIAUIQYGONVBM-TZMCWYRMSA-N	0	2	355.310	0.929	50	5		FCBALN
CCN(CC)C(=O)C1=C[C@@]2([N+](=O)[O-])C[N@H+](CC(=O)[O-])C[C@@]([N+](=O)[O-])(C1)C2	ZINC000002883528	487470445	/nfs/dbraw/zinc/47/04/45/487470445.db2.gz	GXIANDPBTIBRQS-LSDHHAIUSA-N	0	2	370.362	0.006	50	5		FCBALN
CCN(CC)C(=O)C1=C[C@@]2([N+](=O)[O-])C[N@@H+](CC(=O)[O-])C[C@@]([N+](=O)[O-])(C1)C2	ZINC000002883528	487470446	/nfs/dbraw/zinc/47/04/46/487470446.db2.gz	GXIANDPBTIBRQS-LSDHHAIUSA-N	0	2	370.362	0.006	50	5		FCBALN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](CCC(=O)[O-])CC1	ZINC000006053390	487492622	/nfs/dbraw/zinc/49/26/22/487492622.db2.gz	LHNANRYJBSKTNS-UHFFFAOYSA-N	0	2	357.388	0.684	50	5		FCBALN
NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])c(O)c2)s1	ZINC000035301049	487796333	/nfs/dbraw/zinc/79/63/33/487796333.db2.gz	XUFWIRGBJORRRF-UHFFFAOYSA-N	0	2	357.369	0.939	50	5		FCBALN
CC(=O)N1N=C(Cc2n[nH]c(=O)[nH]c2=O)O[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000075346809	488396584	/nfs/dbraw/zinc/39/65/84/488396584.db2.gz	CUDYCQAXIUNQMQ-CYBMUJFWSA-N	0	2	360.286	0.212	50	5		FCBALN
Cc1c(C2=NO[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cnn1C	ZINC000101492406	222276884	/nfs/dbraw/zinc/27/68/84/222276884.db2.gz	KMIAUIQYGONVBM-GXTWGEPZSA-N	0	2	355.310	0.929	50	5		FCBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101766071	222284224	/nfs/dbraw/zinc/28/42/24/222284224.db2.gz	RBSYNXVTHBITKP-GFCCVEGCSA-N	0	2	373.325	0.385	50	5		FCBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101766071	222284226	/nfs/dbraw/zinc/28/42/26/222284226.db2.gz	RBSYNXVTHBITKP-GFCCVEGCSA-N	0	2	373.325	0.385	50	5		FCBALN
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012470962	220000473	/nfs/dbraw/zinc/00/04/73/220000473.db2.gz	XJLAIVGXOJTTGS-UHFFFAOYSA-N	0	2	360.735	0.734	50	5		FCBALN
CC(=O)N1N=C(Cc2n[nH]c(=O)[nH]c2=O)O[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000075346808	488396523	/nfs/dbraw/zinc/39/65/23/488396523.db2.gz	CUDYCQAXIUNQMQ-ZDUSSCGKSA-N	0	2	360.286	0.212	50	5		FCBALN
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101766066	222284195	/nfs/dbraw/zinc/28/41/95/222284195.db2.gz	RBSYNXVTHBITKP-LBPRGKRZSA-N	0	2	373.325	0.385	50	5		FCBALN
CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101766066	222284196	/nfs/dbraw/zinc/28/41/96/222284196.db2.gz	RBSYNXVTHBITKP-LBPRGKRZSA-N	0	2	373.325	0.385	50	5		FCBALN
O=C([O-])C[N@@H+]1C[C@@]2([N+](=O)[O-])CC=C(Br)[C@@]([N+](=O)[O-])(C1)C2	ZINC000004535829	487478702	/nfs/dbraw/zinc/47/87/02/487478702.db2.gz	LJZUOANBIHOMFH-ZJUUUORDSA-N	0	2	350.125	0.490	50	5		FCBALN
O=C([O-])C[N@H+]1C[C@@]2([N+](=O)[O-])CC=C(Br)[C@@]([N+](=O)[O-])(C1)C2	ZINC000004535829	487478706	/nfs/dbraw/zinc/47/87/06/487478706.db2.gz	LJZUOANBIHOMFH-ZJUUUORDSA-N	0	2	350.125	0.490	50	5		FCBALN
Cn1nnc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])n1	ZINC000127178679	488615098	/nfs/dbraw/zinc/61/50/98/488615098.db2.gz	AVTUTUXWCYNNEF-UHFFFAOYSA-N	0	2	363.153	0.682	50	5		FCBALN
O=C([O-])C[N@H+]1C[C@]2([N+](=O)[O-])C[C@@]([N+](=O)[O-])(CC=C2Br)C1	ZINC000002750149	487470325	/nfs/dbraw/zinc/47/03/25/487470325.db2.gz	LJZUOANBIHOMFH-VHSXEESVSA-N	0	2	350.125	0.490	50	5		FCBALN
O=C([O-])C[N@@H+]1C[C@]2([N+](=O)[O-])C[C@@]([N+](=O)[O-])(CC=C2Br)C1	ZINC000002750149	487470326	/nfs/dbraw/zinc/47/03/26/487470326.db2.gz	LJZUOANBIHOMFH-VHSXEESVSA-N	0	2	350.125	0.490	50	5		FCBALN