smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1cc(N2CC[C@H](O)C2)cnn1[C@@H]1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])C1	ZINC000328604638	569417676	/nfs/dbraw/zinc/41/76/76/569417676.db2.gz	KMERVPIAGYZXMB-ZBFHGGJFSA-N	0	0	419.869	2.217	10	5		HEBERN
O=c1n2ccccc2nn1CCC[N+]1([O-])CC[N+]([O-])(c2cccc(Cl)c2)CC1	ZINC000077319579	569391581	/nfs/dbraw/zinc/39/15/81/569391581.db2.gz	WFTGUHZOQFWQIN-UHFFFAOYSA-N	0	0	403.870	2.373	10	5	in-vitro	HEBERN
CC(=O)N1CCc2cc([C@H](O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21	ZINC000020287206	568597269	/nfs/dbraw/zinc/59/72/69/568597269.db2.gz	TWVJXAWDJZKDED-JOCHJYFZSA-N	0	0	410.474	2.359	10	5		HEBERN
CC(=O)N1CCc2cc([C@@H](O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21	ZINC000020287205	568597292	/nfs/dbraw/zinc/59/72/92/568597292.db2.gz	TWVJXAWDJZKDED-QFIPXVFZSA-N	0	0	410.474	2.359	10	5		HEBERN
CCOC(=O)Cn1c(CO[C@H](C)CC(=O)OCc2ccccc2)ncc1[N+](=O)[O-]	ZINC000583653028	560778279	/nfs/dbraw/zinc/77/82/79/560778279.db2.gz	XCPHOGCODWGMID-CQSZACIVSA-N	0	0	405.407	2.393	10	5		HEBERN
COc1ccccc1N1CCN(C(=O)c2[nH]nc([N+](=O)[O-])c2Br)CC1	ZINC000020274906	560874320	/nfs/dbraw/zinc/87/43/20/560874320.db2.gz	YVNSZEDBKBWYLG-UHFFFAOYSA-N	0	0	410.228	2.051	10	5		HEBERN
O=C1CC2(CCCC2)CC(=O)N1CCCC[N+]1([O-])CCN(c2ncccn2)CC1	ZINC000095618861	717139340	/nfs/dbraw/zinc/13/93/40/717139340.db2.gz	PXFOIYSPRVISSG-UHFFFAOYSA-N	0	0	401.511	2.101	10	5	world	HEBERN
O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O	ZINC000001914408	132248516	/nfs/dbraw/zinc/24/85/16/132248516.db2.gz	IALRJWRVDOXAQY-UHFFFAOYSA-N	0	0	412.377	2.146	10	5		HEBERN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)O)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000022061058	568764586	/nfs/dbraw/zinc/76/45/86/568764586.db2.gz	MOZPKZYMNVFLSU-QGZVFWFLSA-N	0	0	404.419	2.317	10	5	in-vitro	HEBERN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)O)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000022061061	568764592	/nfs/dbraw/zinc/76/45/92/568764592.db2.gz	MOZPKZYMNVFLSU-KRWDZBQOSA-N	0	0	404.419	2.317	10	5	in-vitro	HEBERN
Cn1cc(C(N)=O)c([C@H]2CCCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2)n1	ZINC000328602982	569416767	/nfs/dbraw/zinc/41/67/67/569416767.db2.gz	DOTOAGBWQXXDJD-LBPRGKRZSA-N	0	0	401.423	2.458	10	5		HEBERN
O=c1n2ccccc2nn1CCC[N+]1([O-])CC[N+]([O-])(c2cccc(Cl)c2)CC1	ZINC000575232132	717183887	/nfs/dbraw/zinc/18/38/87/717183887.db2.gz	KYEAEWMBPDBCQS-UHFFFAOYSA-N	0	0	405.886	2.156	10	5		HEBERN
COc1ccc(-c2nc3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc1OC	ZINC000033335093	559061824	/nfs/dbraw/zinc/06/18/24/559061824.db2.gz	IMXHGNYOPSCZAK-CXUHLZMHSA-N	0	0	410.411	2.291	10	5		HEBERN
O=C(c1c[nH]nc1[C@@H]1CCCN(Cc2c(F)cccc2[N+](=O)[O-])C1)N1CCOCC1	ZINC000328606951	569418717	/nfs/dbraw/zinc/41/87/17/569418717.db2.gz	UETHRYUNYXZNAL-CQSZACIVSA-N	0	0	417.441	2.309	10	5		HEBERN
O=c1cc(N2CC[C@H](O)C2)cnn1[C@H]1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])C1	ZINC000328604637	569417640	/nfs/dbraw/zinc/41/76/40/569417640.db2.gz	KMERVPIAGYZXMB-HOCLYGCPSA-N	0	0	419.869	2.217	10	5		HEBERN
COC(=O)c1nnn(-c2ccc(F)cc2)c1-c1cn(-c2ccc([N+](=O)[O-])cc2)nn1	ZINC000095079686	568595177	/nfs/dbraw/zinc/59/51/77/568595177.db2.gz	ILFUXJPHKVPLBT-UHFFFAOYSA-N	0	0	409.337	2.349	10	5		HEBERN
Cc1ncc([N+](=O)[O-])cc1C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1	ZINC000506003776	568926168	/nfs/dbraw/zinc/92/61/68/568926168.db2.gz	WMRGVHKGXWWJCD-SCLBCKFNSA-N	0	0	414.466	2.150	10	5		HEBERN
Cn1cc(C(N)=O)c([C@@H]2CCCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2)n1	ZINC000328602981	569416686	/nfs/dbraw/zinc/41/66/86/569416686.db2.gz	DOTOAGBWQXXDJD-GFCCVEGCSA-N	0	0	401.423	2.458	10	5		HEBERN
CCNc1nc2nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nn2c(NCC)n1	ZINC000048554497	569358996	/nfs/dbraw/zinc/35/89/96/569358996.db2.gz	HGXOBZIPYKEOHM-UHFFFAOYSA-N	0	0	405.400	2.351	10	5		HEBERN
COc1ccc(-c2nc3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc1OC	ZINC000033335056	558767199	/nfs/dbraw/zinc/76/71/99/558767199.db2.gz	NJJWBRXMKQVKSJ-CXUHLZMHSA-N	0	0	410.411	2.291	10	5		HEBERN
O=C(c1c[nH]nc1[C@H]1CCCN(Cc2c(F)cccc2[N+](=O)[O-])C1)N1CCOCC1	ZINC000328606950	569418782	/nfs/dbraw/zinc/41/87/82/569418782.db2.gz	UETHRYUNYXZNAL-AWEZNQCLSA-N	0	0	417.441	2.309	10	5		HEBERN
CCOC(=O)Cn1c(CO[C@@H](C)CC(=O)OCc2ccccc2)ncc1[N+](=O)[O-]	ZINC000583653027	560778231	/nfs/dbraw/zinc/77/82/31/560778231.db2.gz	XCPHOGCODWGMID-AWEZNQCLSA-N	0	0	405.407	2.393	10	5		HEBERN
Cc1cc([N+](=O)[O-])nn1CC(=O)Nn1c(=O)c2ccccc2nc1-c1cccs1	ZINC000008660831	571098550	/nfs/dbraw/zinc/09/85/50/571098550.db2.gz	WMSJPSJVHWDPJR-UHFFFAOYSA-N	0	0	410.415	2.308	10	5		HEBERN