smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1CN(c2ccc(N3Cc4ccccc4C3)c([N+](=O)[O-])c2)N=[O+]1	ZINC000005500359	210476122	/nfs/dbraw/zinc/47/61/22/210476122.db2.gz	NBXBTNRPEINILY-UHFFFAOYSA-O	1	0	325.304	2.085	1	5		EEBFRO
CCC(=O)Nc1ccc(OC[C@H](O)[C@H](C)[NH2+]C(C)C)c([N+](=O)[O-])c1	ZINC000028768381	212635931	/nfs/dbraw/zinc/63/59/31/212635931.db2.gz	IXQGUDOQIHBYCA-FZMZJTMJSA-N	1	0	339.392	2.070	1	5		EEBFRO
COC(=O)[C@]1(CO)[C@@H]2CC[N+]3(C)[C@@H](C2)c2[nH]c4ccccc4c2C[C@@H]13	ZINC000238777084	717163277	/nfs/dbraw/zinc/16/32/77/717163277.db2.gz	ULQWGSLWPRTHGU-AOIBSAIQSA-N	1	0	341.431	2.156	1	5		EEBFRO
CN(CC[NH+](C)C)c1ccc2ncn3c2c1c(=O)c1cc(O)ccc13	ZINC000101472599	204007336	/nfs/dbraw/zinc/00/73/36/204007336.db2.gz	VDKYTTCGYZBNQB-UHFFFAOYSA-N	1	0	336.395	2.142	1	5		EEBFRO
COc1ccc(N2N=[O+]C(=O)C2CNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000098085703	219081386	/nfs/dbraw/zinc/08/13/86/219081386.db2.gz	QWBVIMZDWIIMMN-UHFFFAOYSA-O	1	0	343.319	2.186	1	5		EEBFRO
C[C@@H]1C[N+]2(CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1	ZINC000028961794	717116340	/nfs/dbraw/zinc/11/63/40/717116340.db2.gz	SEIXQQAYBNWQRO-IYBDPMFKSA-N	1	0	334.440	2.077	1	5		EEBFRO
COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@+]2(C)CCC[C@@H]12	ZINC000253638541	717166789	/nfs/dbraw/zinc/16/67/89/717166789.db2.gz	LTQHQDIRLBDYQH-DQLGPHAMSA-O	1	0	338.859	2.290	1	5		EEBFRO
CCC(=O)Nc1ccc(OC[C@H](O)[C@@H](C)[NH2+]C(C)C)c([N+](=O)[O-])c1	ZINC000028768378	202176484	/nfs/dbraw/zinc/17/64/84/202176484.db2.gz	IXQGUDOQIHBYCA-RISCZKNCSA-N	1	0	339.392	2.070	1	5		EEBFRO
C[N+](C)(C)CCCS(=O)(=O)Cc1ccc(Br)cc1	ZINC000103249163	219275648	/nfs/dbraw/zinc/27/56/48/219275648.db2.gz	GKATYUWBNYIQEB-UHFFFAOYSA-N	1	0	335.287	2.460	1	5		EEBFRO
COc1cc2c3c(c1O)C1=C(C=C[C@H](OC)[C@@H]1O)C[C@H]3[N+](C)(C)CC2	ZINC000238740535	717162067	/nfs/dbraw/zinc/16/20/67/717162067.db2.gz	CZEPMAAFMZGZHK-TYILLQQXSA-O	1	0	344.431	2.177	1	5		EEBFRO
CNC(=O)OCc1cc2c(cc1[N+](=O)[O-])N[C@@H](C[NH2+]C(C)C)CC2	ZINC000029395962	212664576	/nfs/dbraw/zinc/66/45/76/212664576.db2.gz	RXINQHPKBDYGBC-CYBMUJFWSA-N	1	0	336.392	2.176	1	5		EEBFRO
C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCn3cccc3)c2)CC1	ZINC000028955598	135742318	/nfs/dbraw/zinc/74/23/18/135742318.db2.gz	HNCIKWSCVIYUBH-UHFFFAOYSA-N	1	0	329.404	2.260	1	5		EEBFRO
C/C=C1\C[N+]2(C)CC[C@]34C(=O)c5ccccc5N3[C@@](C)(CO)[C@H]1C[C@@H]42	ZINC000095911496	560058044	/nfs/dbraw/zinc/05/80/44/560058044.db2.gz	VWJNICHQVYXPAX-UEQQIDABSA-N	1	0	339.459	2.378	1	5	biogenic,in-vitro	EEBFRO
C[C@H]1C[N+]2(CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@H](C)O1	ZINC000028961799	717116339	/nfs/dbraw/zinc/11/63/39/717116339.db2.gz	SEIXQQAYBNWQRO-HOTGVXAUSA-N	1	0	334.440	2.077	1	5		EEBFRO
COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N+]2(C)CCC[C@@H]12	ZINC000013681088	717109163	/nfs/dbraw/zinc/10/91/63/717109163.db2.gz	LTQHQDIRLBDYQH-HBZWFCMZSA-O	1	0	338.859	2.290	1	5		EEBFRO
OC[C@H](O)[C@@H](CO)[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000026400201	202142695	/nfs/dbraw/zinc/14/26/95/202142695.db2.gz	KGLYMCAQFUDSLX-MOPGFXCFSA-N	1	0	335.403	2.388	1	5		EEBFRO
C[NH+](C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1	ZINC000003814006	210076622	/nfs/dbraw/zinc/07/66/22/210076622.db2.gz	YSANROTYHBNTDV-UHFFFAOYSA-N	1	0	337.405	2.385	1	5		EEBFRO
CCCOC[C@H]1C[NH2+]CCN1c1ccc2cc([N+](=O)[O-])ccc2n1	ZINC000028713294	535235235	/nfs/dbraw/zinc/23/52/35/535235235.db2.gz	FBUYUMZYGKPLNJ-OAHLLOKOSA-N	1	0	330.388	2.348	1	5	in-vitro	EEBFRO
Cc1ccc(NCC[NH2+]CCO)c2c(=O)c3ccc(O)cc3sc12	ZINC000100823399	219108041	/nfs/dbraw/zinc/10/80/41/219108041.db2.gz	XRHWHEXWJCCYSX-UHFFFAOYSA-N	1	0	344.436	2.423	1	5		EEBFRO
O=[N+]([O-])c1ncn(CCC[NH2+]Cc2ccc(C(F)(F)F)cc2)n1	ZINC000073196888	216362462	/nfs/dbraw/zinc/36/24/62/216362462.db2.gz	VIVFHDQVHHIHKP-UHFFFAOYSA-N	1	0	329.282	2.385	1	5		EEBFRO
COc1ccc(N2N=[O+]C(=O)C2CNc2ccccc2[N+](=O)[O-])cc1	ZINC000103172350	219265590	/nfs/dbraw/zinc/26/55/90/219265590.db2.gz	LCLYFMOVNDEONH-UHFFFAOYSA-O	1	0	343.319	2.186	1	5		EEBFRO
C[N+](C)(CCCCCCO)CCCN1C(=O)c2ccccc2C1=O	ZINC000029207299	717116391	/nfs/dbraw/zinc/11/63/91/717116391.db2.gz	AANUETUASYUMLM-UHFFFAOYSA-N	1	0	333.452	2.302	1	5		EEBFRO
CCOc1ccc2c(c1)n(O)c(-c1ccc([N+](=O)[O-])cc1)c(N)[n+]2=O	ZINC000367802498	258003674	/nfs/dbraw/zinc/00/36/74/258003674.db2.gz	XRCCXOWIHMJYDF-UHFFFAOYSA-N	1	0	343.319	2.349	1	5		EEBFRO
CC[N+]1(CCOC(=O)c2cc(OC)c(OC)c(OC)c2)CCCC1	ZINC000000000818	717087934	/nfs/dbraw/zinc/08/79/34/717087934.db2.gz	FYDIOQNEQHPRNW-UHFFFAOYSA-N	1	0	338.424	2.500	1	5	in-man	EEBFRO
CN1CCCn2c3ccccc3[n+](=O)c(-c3ccc([N+](=O)[O-])cc3)c21	ZINC000040380289	132398969	/nfs/dbraw/zinc/39/89/69/132398969.db2.gz	BQGRDWSMEPZQDY-UHFFFAOYSA-N	1	0	337.359	2.490	1	5		EEBFRO
C[C@@H]1C[N+]2(CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C[C@@H](C)O1	ZINC000028961791	717116306	/nfs/dbraw/zinc/11/63/06/717116306.db2.gz	SEIXQQAYBNWQRO-HZPDHXFCSA-N	1	0	334.440	2.077	1	5		EEBFRO