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]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1	ZINC000408568093	557419136	/nfs/dbraw/zinc/41/91/36/557419136.db2.gz	HPWNXLOKVIVRFF-SBGYWMCSSA-N	1	2	429.476	3.834	40	5		IHBBLO
CCCC[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000057613767	569440235	/nfs/dbraw/zinc/44/02/35/569440235.db2.gz	OKKZBTWSGUUVFP-QFIPXVFZSA-N	1	2	435.532	3.683	40	5		IHBBLO
O=C(Nc1cccc(F)c1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1	ZINC000015676028	560094694	/nfs/dbraw/zinc/09/46/94/560094694.db2.gz	DOSRWESMEFTOGF-SFHVURJKSA-N	1	2	449.402	3.839	40	5	biogenic,in-vitro	IHBBLO
O=C(Nc1cccc(F)c1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1	ZINC000015676028	560094695	/nfs/dbraw/zinc/09/46/95/560094695.db2.gz	DOSRWESMEFTOGF-SFHVURJKSA-N	1	2	449.402	3.839	40	5	biogenic,in-vitro	IHBBLO
CCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000328998686	569321739	/nfs/dbraw/zinc/32/17/39/569321739.db2.gz	JULYTHPFIMAHOW-UHFFFAOYSA-N	1	2	433.390	3.838	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570561	557418289	/nfs/dbraw/zinc/41/82/89/557418289.db2.gz	LJRHXDPAEFWPGN-GLWCMYJFSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570561	557418291	/nfs/dbraw/zinc/41/82/91/557418291.db2.gz	LJRHXDPAEFWPGN-GLWCMYJFSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571671	557419937	/nfs/dbraw/zinc/41/99/37/557419937.db2.gz	PLYWFXMIIDLRJZ-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571671	557419939	/nfs/dbraw/zinc/41/99/39/557419939.db2.gz	PLYWFXMIIDLRJZ-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[N@@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12	ZINC000036548444	569117300	/nfs/dbraw/zinc/11/73/00/569117300.db2.gz	FRFBDFBDAODCNX-UWUFEASWSA-N	1	2	427.460	3.971	40	5		IHBBLO
C[N@H+]1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12	ZINC000036548444	569117301	/nfs/dbraw/zinc/11/73/01/569117301.db2.gz	FRFBDFBDAODCNX-UWUFEASWSA-N	1	2	427.460	3.971	40	5		IHBBLO
CCCC[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000057613768	569440200	/nfs/dbraw/zinc/44/02/00/569440200.db2.gz	OKKZBTWSGUUVFP-JOCHJYFZSA-N	1	2	435.532	3.683	40	5		IHBBLO
CCOc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccc([N+](=O)[O-])cc3C)CC2)cc1	ZINC000004966687	556826028	/nfs/dbraw/zinc/82/60/28/556826028.db2.gz	QOHSIRMHWRDYIF-UHFFFAOYSA-N	1	2	425.485	3.835	40	5		IHBBLO
C[NH+](C)c1ccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000408959771	556899758	/nfs/dbraw/zinc/89/97/58/556899758.db2.gz	FRBJWEQPANLJIS-STZFKDTASA-N	1	2	431.452	3.544	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1F	ZINC000408571961	557418909	/nfs/dbraw/zinc/41/89/09/557418909.db2.gz	QBPOLNFWVSFUHL-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1F	ZINC000408571963	557419192	/nfs/dbraw/zinc/41/91/92/557419192.db2.gz	QBPOLNFWVSFUHL-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565356	557418544	/nfs/dbraw/zinc/41/85/44/557418544.db2.gz	BUKTVMDUURNHJC-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565356	557418549	/nfs/dbraw/zinc/41/85/49/557418549.db2.gz	BUKTVMDUURNHJC-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1cccc(F)c1	ZINC000408563533	557416969	/nfs/dbraw/zinc/41/69/69/557416969.db2.gz	AXAVPMJNMKYSAP-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1	ZINC000408568092	557417109	/nfs/dbraw/zinc/41/71/09/557417109.db2.gz	HPWNXLOKVIVRFF-GLWCMYJFSA-N	1	2	429.476	3.834	40	5		IHBBLO
O=[N+]([O-])c1ccccc1CNc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NC2CC2)n1	ZINC000329038074	569322202	/nfs/dbraw/zinc/32/22/02/569322202.db2.gz	RRAFGJCKWGYSOE-UHFFFAOYSA-N	1	2	445.401	3.981	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565720	557417119	/nfs/dbraw/zinc/41/71/19/557417119.db2.gz	LVNOMVGBZADTAT-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565720	557417121	/nfs/dbraw/zinc/41/71/21/557417121.db2.gz	LVNOMVGBZADTAT-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl	ZINC000408566640	557418090	/nfs/dbraw/zinc/41/80/90/557418090.db2.gz	FVIPMHIROKKPDH-KZWRENGVSA-N	1	2	436.295	3.960	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565717	557418260	/nfs/dbraw/zinc/41/82/60/557418260.db2.gz	LVNOMVGBZADTAT-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565717	557418263	/nfs/dbraw/zinc/41/82/63/557418263.db2.gz	LVNOMVGBZADTAT-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccc(F)cc1	ZINC000408574060	557419789	/nfs/dbraw/zinc/41/97/89/557419789.db2.gz	UNJYRVRIBSIMJK-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
O=[N+]([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1	ZINC000015674162	560230966	/nfs/dbraw/zinc/23/09/66/560230966.db2.gz	VXHAFCRZEOQJCS-SJORKVTESA-N	1	2	434.374	3.972	40	5	biogenic,in-vitro	IHBBLO
O=[N+]([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1	ZINC000015674162	560230967	/nfs/dbraw/zinc/23/09/67/560230967.db2.gz	VXHAFCRZEOQJCS-SJORKVTESA-N	1	2	434.374	3.972	40	5	biogenic,in-vitro	IHBBLO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3ccc(C(F)(F)F)cc3)n2)c1	ZINC000015674869	560095833	/nfs/dbraw/zinc/09/58/33/560095833.db2.gz	XAOYXIYDMPJARW-SJORKVTESA-N	1	2	434.374	3.972	40	5	biogenic,in-vitro	IHBBLO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3ccc(C(F)(F)F)cc3)n2)c1	ZINC000015674869	560095835	/nfs/dbraw/zinc/09/58/35/560095835.db2.gz	XAOYXIYDMPJARW-SJORKVTESA-N	1	2	434.374	3.972	40	5	biogenic,in-vitro	IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565357	557418958	/nfs/dbraw/zinc/41/89/58/557418958.db2.gz	BUKTVMDUURNHJC-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565357	557418965	/nfs/dbraw/zinc/41/89/65/557418965.db2.gz	BUKTVMDUURNHJC-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
O=C(COC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1	ZINC000408665506	557427682	/nfs/dbraw/zinc/42/76/82/557427682.db2.gz	FPKGDPHAYJCBLG-UHFFFAOYSA-N	1	2	433.464	3.779	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571781	557419019	/nfs/dbraw/zinc/41/90/19/557419019.db2.gz	PLYWFXMIIDLRJZ-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571781	557419025	/nfs/dbraw/zinc/41/90/25/557419025.db2.gz	PLYWFXMIIDLRJZ-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@](Cc1ccc(Cl)cc1)(C[NH+]1CCOCC1)C2=O	ZINC000019596871	569322243	/nfs/dbraw/zinc/32/22/43/569322243.db2.gz	UWTCWMJVGJKMLS-QFIPXVFZSA-N	1	2	430.888	3.693	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570565	557417609	/nfs/dbraw/zinc/41/76/09/557417609.db2.gz	LJRHXDPAEFWPGN-XNHCRPTKSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570565	557417613	/nfs/dbraw/zinc/41/76/13/557417613.db2.gz	LJRHXDPAEFWPGN-XNHCRPTKSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1cccc(F)c1	ZINC000408563530	557418558	/nfs/dbraw/zinc/41/85/58/557418558.db2.gz	AXAVPMJNMKYSAP-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
CCOc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3ccc([N+](=O)[O-])cc3OC)CC2)cc1	ZINC000012877262	520883820	/nfs/dbraw/zinc/88/38/20/520883820.db2.gz	YWUKKNGTORHTHY-UHFFFAOYSA-N	1	2	441.484	3.536	40	5		IHBBLO
CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl	ZINC000408566642	557418623	/nfs/dbraw/zinc/41/86/23/557418623.db2.gz	FVIPMHIROKKPDH-URVZTXAQSA-N	1	2	436.295	3.960	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1F	ZINC000408571958	557420057	/nfs/dbraw/zinc/42/00/57/557420057.db2.gz	QBPOLNFWVSFUHL-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
Cc1ccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2ccc([N+](=O)[O-])cc2)cc1	ZINC000000886822	557851376	/nfs/dbraw/zinc/85/13/76/557851376.db2.gz	FBQFAOAKRSZASO-UHFFFAOYSA-N	1	2	425.514	3.575	40	5		IHBBLO
O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000031904085	556527708	/nfs/dbraw/zinc/52/77/08/556527708.db2.gz	ONNUWCJWNIJTJA-UHFFFAOYSA-N	1	2	442.471	3.633	40	5		IHBBLO
Cc1cc2c(c([N+](=O)[O-])c1)OC[C@@](Cc1ccc(Cl)cc1)(C[NH+]1CCOCC1)C2=O	ZINC000019596869	569322257	/nfs/dbraw/zinc/32/22/57/569322257.db2.gz	UWTCWMJVGJKMLS-JOCHJYFZSA-N	1	2	430.888	3.693	40	5		IHBBLO
CCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329048251	569322273	/nfs/dbraw/zinc/32/22/73/569322273.db2.gz	UIPCKQYWQSPLRK-UHFFFAOYSA-N	1	2	433.390	3.838	40	5		IHBBLO
O=[N+]([O-])c1cccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CC3)n2)c1	ZINC000329056766	569322947	/nfs/dbraw/zinc/32/29/47/569322947.db2.gz	VUNFMQBAKNHBOZ-UHFFFAOYSA-N	1	2	445.401	3.981	40	5		IHBBLO
CC1CCN(c2ccc(C(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)cc2[N+](=O)[O-])CC1	ZINC000021595410	569391894	/nfs/dbraw/zinc/39/18/94/569391894.db2.gz	PGRIOAAJDGIZNX-UHFFFAOYSA-N	1	2	438.528	3.916	40	5		IHBBLO
CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1	ZINC000329009723	569321896	/nfs/dbraw/zinc/32/18/96/569321896.db2.gz	LXTUNYVARLVZSQ-UHFFFAOYSA-N	1	2	433.390	3.838	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1	ZINC000408568095	557417396	/nfs/dbraw/zinc/41/73/96/557417396.db2.gz	HPWNXLOKVIVRFF-XNHCRPTKSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1cccc(F)c1	ZINC000408563531	557417683	/nfs/dbraw/zinc/41/76/83/557417683.db2.gz	AXAVPMJNMKYSAP-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565722	557418464	/nfs/dbraw/zinc/41/84/64/557418464.db2.gz	LVNOMVGBZADTAT-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565722	557418469	/nfs/dbraw/zinc/41/84/69/557418469.db2.gz	LVNOMVGBZADTAT-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
O=[N+]([O-])c1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3cccc(Cl)c3)CC2)cc1	ZINC000010254033	569299366	/nfs/dbraw/zinc/29/93/66/569299366.db2.gz	QTOIGSUQEYVMST-UHFFFAOYSA-N	1	2	435.875	3.704	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570562	557418022	/nfs/dbraw/zinc/41/80/22/557418022.db2.gz	LJRHXDPAEFWPGN-SBGYWMCSSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570562	557418024	/nfs/dbraw/zinc/41/80/24/557418024.db2.gz	LJRHXDPAEFWPGN-SBGYWMCSSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571780	557420021	/nfs/dbraw/zinc/42/00/21/557420021.db2.gz	PLYWFXMIIDLRJZ-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571780	557420024	/nfs/dbraw/zinc/42/00/24/557420024.db2.gz	PLYWFXMIIDLRJZ-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
O=[N+]([O-])c1ccc(CNc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NC3CC3)n2)cc1	ZINC000329020307	569321846	/nfs/dbraw/zinc/32/18/46/569321846.db2.gz	OALJSQXDVPGNCP-UHFFFAOYSA-N	1	2	445.401	3.981	40	5		IHBBLO
CC(C)C[C@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000057671595	557257186	/nfs/dbraw/zinc/25/71/86/557257186.db2.gz	BDMDXYMVYYQLCH-HXUWFJFHSA-N	1	2	441.561	3.601	40	5		IHBBLO
CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl	ZINC000408566644	557418705	/nfs/dbraw/zinc/41/87/05/557418705.db2.gz	FVIPMHIROKKPDH-ZMDAGSBUSA-N	1	2	436.295	3.960	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccc(F)cc1	ZINC000408574063	557419493	/nfs/dbraw/zinc/41/94/93/557419493.db2.gz	UNJYRVRIBSIMJK-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccccc1F	ZINC000408571959	557419929	/nfs/dbraw/zinc/41/99/29/557419929.db2.gz	QBPOLNFWVSFUHL-LPVCTFIXSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570563	557418454	/nfs/dbraw/zinc/41/84/54/557418454.db2.gz	LJRHXDPAEFWPGN-XHIRGIGLSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2)cc1	ZINC000408570563	557418459	/nfs/dbraw/zinc/41/84/59/557418459.db2.gz	LJRHXDPAEFWPGN-XHIRGIGLSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccccc1	ZINC000408568094	557418674	/nfs/dbraw/zinc/41/86/74/557418674.db2.gz	HPWNXLOKVIVRFF-XHIRGIGLSA-N	1	2	429.476	3.834	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565725	557419250	/nfs/dbraw/zinc/41/92/50/557419250.db2.gz	LVNOMVGBZADTAT-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2cccc(F)c2)cc1	ZINC000408565725	557419253	/nfs/dbraw/zinc/41/92/53/557419253.db2.gz	LVNOMVGBZADTAT-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1cccc(F)c1	ZINC000408563532	557417546	/nfs/dbraw/zinc/41/75/46/557417546.db2.gz	AXAVPMJNMKYSAP-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571783	557419452	/nfs/dbraw/zinc/41/94/52/557419452.db2.gz	PLYWFXMIIDLRJZ-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	ZINC000408571783	557419454	/nfs/dbraw/zinc/41/94/54/557419454.db2.gz	PLYWFXMIIDLRJZ-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
O=C(NC1CCCCC1)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1	ZINC000015676026	560094662	/nfs/dbraw/zinc/09/46/62/560094662.db2.gz	MFTRTVOFRGINMR-SFHVURJKSA-N	1	2	437.460	3.510	40	5	biogenic,in-vitro	IHBBLO
O=C(NC1CCCCC1)N1Cc2[nH]c[nH+]c2C[C@H]1c1nc(-c2cccc([N+](=O)[O-])c2)no1	ZINC000015676026	560094663	/nfs/dbraw/zinc/09/46/63/560094663.db2.gz	MFTRTVOFRGINMR-SFHVURJKSA-N	1	2	437.460	3.510	40	5	biogenic,in-vitro	IHBBLO
CCOc1ccc(C(=O)C2CC[NH+](CC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)cc1	ZINC000004966686	556826068	/nfs/dbraw/zinc/82/60/68/556826068.db2.gz	GOJGMMQSNKEQNY-UHFFFAOYSA-N	1	2	425.485	3.835	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccccc1OCc1ccc(F)cc1	ZINC000408574058	557418881	/nfs/dbraw/zinc/41/88/81/557418881.db2.gz	UNJYRVRIBSIMJK-JSAFGSNCSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565359	557417313	/nfs/dbraw/zinc/41/73/13/557417313.db2.gz	BUKTVMDUURNHJC-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565359	557417317	/nfs/dbraw/zinc/41/73/17/557417317.db2.gz	BUKTVMDUURNHJC-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565358	557417615	/nfs/dbraw/zinc/41/76/15/557417615.db2.gz	BUKTVMDUURNHJC-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]([N+](=O)[O-])[C@H]1c1ccc(OCc2ccccc2F)cc1	ZINC000408565358	557417617	/nfs/dbraw/zinc/41/76/17/557417617.db2.gz	BUKTVMDUURNHJC-POIRLRRGSA-N	1	2	447.466	3.973	40	5		IHBBLO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)C([N+](=O)[O-])[C@@H]1c1ccccc1OCc1ccc(F)cc1	ZINC000408574064	557419968	/nfs/dbraw/zinc/41/99/68/557419968.db2.gz	UNJYRVRIBSIMJK-UWSFRGMNSA-N	1	2	447.466	3.973	40	5		IHBBLO
O=C(Nc1ccc(OCC[NH+]2CCOCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000225506507	569304980	/nfs/dbraw/zinc/30/49/80/569304980.db2.gz	KREKQUKZPYGRKB-UHFFFAOYSA-N	1	2	439.512	3.756	40	5		IHBBLO
CC(C)C[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000057671594	557257269	/nfs/dbraw/zinc/25/72/69/557257269.db2.gz	BDMDXYMVYYQLCH-FQEVSTJZSA-N	1	2	441.561	3.601	40	5		IHBBLO
CCOc1c(Cl)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Cl	ZINC000408566637	557417557	/nfs/dbraw/zinc/41/75/57/557417557.db2.gz	FVIPMHIROKKPDH-JFOWBMAOSA-N	1	2	436.295	3.960	40	5		IHBBLO