smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001280060	194081244	/nfs/dbraw/zinc/08/12/44/194081244.db2.gz	FALHEEPRKTYOPJ-MBSDFSHPSA-N	1	0	478.653	5.884	50	5	biogenic	JKBARO
CC(C)(C)c1ccc(C[C@@H]2CCC[N+](Cc3ccccc3)(Cc3ccc(Br)cc3)C2)cc1	ZINC000004105061	194378199	/nfs/dbraw/zinc/37/81/99/194378199.db2.gz	MNKTXOHGJJAZFB-BSXJZHEVSA-N	1	0	491.537	7.916	50	5		JKBARO
Cc1ccc(NC(=O)c2ccc(NCCC[N@@H+](C)Cc3ccccc3)c([N+](=O)[O-])c2)cc1F	ZINC000020677552	195202587	/nfs/dbraw/zinc/20/25/87/195202587.db2.gz	PMLUUOSHEJYGSN-UHFFFAOYSA-N	1	0	450.514	5.229	50	5		JKBARO
C(=C/c1ccccc1)\C[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000044229681	518370946	/nfs/dbraw/zinc/37/09/46/518370946.db2.gz	QXZCSGDPXZSPCP-IWGRKNQJSA-N	1	0	485.695	7.335	50	5		JKBARO
CCCC[NH2+][C@H](c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000012420144	520696989	/nfs/dbraw/zinc/69/69/89/520696989.db2.gz	GTRYXZDJZOWIHS-QHCPKHFHSA-N	1	0	488.613	6.553	50	5		JKBARO
O=c1cc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2c(ccc3ccccc32)o1	ZINC000020502603	527477460	/nfs/dbraw/zinc/47/74/60/527477460.db2.gz	GMGCGFMFZJSFLK-UHFFFAOYSA-N	1	0	460.577	5.853	50	5		JKBARO
CC(C)Cc1ccc([C@H](C)[C@H]2c3cc4c(cc3CC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1	ZINC000002048827	554009721	/nfs/dbraw/zinc/00/97/21/554009721.db2.gz	MKXXGKJAMMXVAA-WRONEBCDSA-N	1	0	472.585	6.425	50	5		JKBARO
Cn1c2cccc([N+](=O)[O-])c2nc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	ZINC000008387184	554570103	/nfs/dbraw/zinc/57/01/03/554570103.db2.gz	SVCIDXLBDONIET-UHFFFAOYSA-N	1	0	483.551	6.759	50	5		JKBARO
O=[N+]([O-])c1ccc(CN(c2ccccc2)C2=CN(c3ccccc3)N=C(c3ccccc3)C=[NH+]2)cc1	ZINC000008432973	554586522	/nfs/dbraw/zinc/58/65/22/554586522.db2.gz	ZMYXWEKKTKTMSH-UHFFFAOYSA-N	1	0	473.536	6.396	50	5		JKBARO
Cc1ccc2oc3cc(NCC[N@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000008997219	554858535	/nfs/dbraw/zinc/85/85/35/554858535.db2.gz	CTWOVWLCVDIBTG-SFHVURJKSA-N	1	0	467.569	5.536	50	5		JKBARO
Cc1ccc2[nH]c3c(cc(NCC[N@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000009009835	554863532	/nfs/dbraw/zinc/86/35/32/554863532.db2.gz	GFZBGXXUGIRDSZ-GOSISDBHSA-N	1	0	467.569	5.536	50	5		JKBARO
Cc1cccc2oc3cc(NCCC[N@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009087993	554889970	/nfs/dbraw/zinc/88/99/70/554889970.db2.gz	WRELKXXBDMWAER-LJQANCHMSA-N	1	0	481.596	5.926	50	5		JKBARO
Cc1ccc2[nH]c3c(cc(NCC[N@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000009460964	555228308	/nfs/dbraw/zinc/22/83/08/555228308.db2.gz	IITDOBAEBYTCST-GOSISDBHSA-N	1	0	467.569	5.393	50	5		JKBARO
CC1(C)CCC[N@H+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1	ZINC000009465201	555238830	/nfs/dbraw/zinc/23/88/30/555238830.db2.gz	QTNXFRHKIMCDIV-UHFFFAOYSA-N	1	0	481.596	5.865	50	5		JKBARO
Cc1nc([N+](=O)[O-])c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1Cc1ccccc1	ZINC000019953776	555570037	/nfs/dbraw/zinc/57/00/37/555570037.db2.gz	KHVYUQVVJYOVAJ-UHFFFAOYSA-N	1	0	467.573	5.060	50	5		JKBARO
COc1ccccc1Nc1c2cc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)ccc2[nH+]c2c1CCCC2	ZINC000020105305	555638732	/nfs/dbraw/zinc/63/87/32/555638732.db2.gz	XPXFGHDQQQCVSW-UHFFFAOYSA-N	1	0	498.539	6.035	50	5		JKBARO
COc1ccc([C@H](CNC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)[NH+]2CCCC2)cc1	ZINC000016044190	556123760	/nfs/dbraw/zinc/12/37/60/556123760.db2.gz	ZGRGQZSLWXVUKZ-DEOSSOPVSA-N	1	0	495.963	5.616	50	5		JKBARO
O=[N+]([O-])c1ccc(NCc2ccccc2C[NH+]2CCN(c3ccccc3)CC2)c2ncccc12	ZINC000029620591	556354117	/nfs/dbraw/zinc/35/41/17/556354117.db2.gz	WIXHYHCDQITEEL-UHFFFAOYSA-N	1	0	453.546	5.077	50	5		JKBARO
CSc1ccc(C[NH+](Cc2ccc(SC)cc2)[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000032925380	556542191	/nfs/dbraw/zinc/54/21/91/556542191.db2.gz	VPUICQZXBVWLTH-JWQCQUIFSA-N	1	0	484.643	5.135	50	5		JKBARO
CSc1ccc(C[NH+](Cc2ccc(SC)cc2)[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000032925374	556542250	/nfs/dbraw/zinc/54/22/50/556542250.db2.gz	VPUICQZXBVWLTH-DQEYMECFSA-N	1	0	484.643	5.135	50	5		JKBARO
O=C(c1cccc(Cl)c1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000034678757	569642415	/nfs/dbraw/zinc/64/24/15/569642415.db2.gz	WQEQQZAATRYYFQ-UHFFFAOYSA-N	1	0	467.928	5.699	50	5		JKBARO
Cc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C(C)C	ZINC000034698742	569647854	/nfs/dbraw/zinc/64/78/54/569647854.db2.gz	ZAJFJTRMBWJPSW-SHQCIBLASA-N	1	0	489.591	5.809	50	5		JKBARO
Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(Cc2cccnc2)C(=O)C(C)C)cc1	ZINC000034699293	569648436	/nfs/dbraw/zinc/64/84/36/569648436.db2.gz	YCWQJWMZRUIMCE-KAYWLYCHSA-N	1	0	486.616	5.199	50	5		JKBARO
CC(C)C(=O)N(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1ccccc1)C1CCCCC1	ZINC000034740670	569655583	/nfs/dbraw/zinc/65/55/83/569655583.db2.gz	RMEJFOBXHWKKLX-AZGAKELHSA-N	1	0	463.622	5.628	50	5		JKBARO
COc1ccc(/C=C2\C[N@H+](C)C[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1	ZINC000067321644	569687292	/nfs/dbraw/zinc/68/72/92/569687292.db2.gz	WGMNVNHAENLSHC-LDZSVGSDSA-N	1	0	484.556	5.175	50	5		JKBARO
C[N+](Cc1nn(-c2ccccc2)c2c1CCC2)(Cc1nn(-c2ccccc2)c2c1CCC2)CC1CC1	ZINC000083996220	569708880	/nfs/dbraw/zinc/70/88/80/569708880.db2.gz	YRLNYSXMRSLJLK-UHFFFAOYSA-N	1	0	478.664	5.592	50	5		JKBARO
COc1ccc(C(=O)N(c2ccc(C)cc2)C2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1	ZINC000037280032	569782505	/nfs/dbraw/zinc/78/25/05/569782505.db2.gz	NEBWXTMVXVDWBU-UHFFFAOYSA-N	1	0	459.546	5.223	50	5		JKBARO
COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000105051053	569852549	/nfs/dbraw/zinc/85/25/49/569852549.db2.gz	XCWJSSOEWHBWBO-BVAGGSTKSA-N	1	0	465.594	5.000	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@@H]1N2C(=O)c1ccccc1Cl	ZINC000239284749	570050046	/nfs/dbraw/zinc/05/00/46/570050046.db2.gz	BZOBYVXHIDEOGX-NEEWURRISA-N	1	0	476.984	5.720	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1N2C(=O)c1ccc(F)cc1	ZINC000239433469	570052245	/nfs/dbraw/zinc/05/22/45/570052245.db2.gz	XSUSQMRIFFGNSS-UZXRVZLOSA-N	1	0	460.529	5.205	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1)C(=O)c1ccccc1F	ZINC000248213050	570076242	/nfs/dbraw/zinc/07/62/42/570076242.db2.gz	FCOWCWJXBTZBIY-IGKIAQTJSA-N	1	0	489.591	5.748	50	5		JKBARO
CC(C)(C)c1ccc(C[C@@H]2CCC[N@+](Cc3ccccc3)(Cc3ccc(Br)cc3)C2)cc1	ZINC000252427978	570080288	/nfs/dbraw/zinc/08/02/88/570080288.db2.gz	MNKTXOHGJJAZFB-UCGGBYDDSA-N	1	0	491.537	7.916	50	5		JKBARO
CCOc1ccc(NC(=O)c2ccc(NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)cc1	ZINC000020677502	195202654	/nfs/dbraw/zinc/20/26/54/195202654.db2.gz	XNBBDGRHBYXABL-KDURUIRLSA-N	1	0	454.571	5.026	50	5		JKBARO
C[C@@H]1C[C@H](C)C[N@@H+](CCCNc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])C1	ZINC000020677601	195202744	/nfs/dbraw/zinc/20/27/44/195202744.db2.gz	VWDZICDNGXUIKB-CALCHBBNSA-N	1	0	478.515	5.646	50	5	in-vivo	JKBARO
COc1ccc(N(C(=O)c2ccc(C)cc2)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000034678759	524339039	/nfs/dbraw/zinc/33/90/39/524339039.db2.gz	HXCKFAPRJCEIAO-UHFFFAOYSA-N	1	0	459.546	5.223	50	5		JKBARO
C[N+]1(C[C@@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN(c2ccccc2)CC1	ZINC000012494905	525357333	/nfs/dbraw/zinc/35/73/33/525357333.db2.gz	JMJWLJXAKUGFJD-AREMUKBSSA-N	1	0	486.463	5.427	50	5		JKBARO
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1	ZINC000002110482	554049347	/nfs/dbraw/zinc/04/93/47/554049347.db2.gz	VDINKGAMNBIDDV-SANMLTNESA-N	1	0	473.529	5.216	50	5	biogenic,in-vitro	JKBARO
CCn1c2ccccc2c2cc(C[NH+]3CCN(Cc4cc(OC)c(OC)cc4[N+](=O)[O-])CC3)ccc21	ZINC000002734841	554318841	/nfs/dbraw/zinc/31/88/41/554318841.db2.gz	SXVKNZPJDVOVNQ-UHFFFAOYSA-N	1	0	488.588	5.058	50	5		JKBARO
Cc1cccc2oc3cc(NCCC[N@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000008741373	554643672	/nfs/dbraw/zinc/64/36/72/554643672.db2.gz	YMVMKWRGNSCKJJ-SFHVURJKSA-N	1	0	481.596	5.783	50	5		JKBARO
CC[C@H]1CCCC[N@@H+]1CCCNc1cc2oc3cccc(C)c3[nH]c2c2c(=O)c3ccccc3c(=O)c12	ZINC000008744537	554647785	/nfs/dbraw/zinc/64/77/85/554647785.db2.gz	CIIZMYVFZUJLLF-FQEVSTJZSA-N	1	0	495.623	6.316	50	5		JKBARO
C[C@H]1CCCC[N@@H+]1CCCNc1cc2oc3ccccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12	ZINC000008914623	554807593	/nfs/dbraw/zinc/80/75/93/554807593.db2.gz	PVQJLDHFAFIYFX-SFHVURJKSA-N	1	0	467.569	5.617	50	5		JKBARO
Cc1ccc2[nH]c3c(cc(NCC[N@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000009009834	554863253	/nfs/dbraw/zinc/86/32/53/554863253.db2.gz	GFZBGXXUGIRDSZ-SFHVURJKSA-N	1	0	467.569	5.536	50	5		JKBARO
C[C@@H]1CCC[N@H+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1	ZINC000009009868	554863468	/nfs/dbraw/zinc/86/34/68/554863468.db2.gz	SCASMDVWUWDPBY-GOSISDBHSA-N	1	0	467.569	5.475	50	5		JKBARO
Cc1nc([N+](=O)[O-])c(N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)n1Cc1ccccc1	ZINC000019953496	555570046	/nfs/dbraw/zinc/57/00/46/555570046.db2.gz	XAQDVQICSAJPQV-UHFFFAOYSA-N	1	0	465.557	5.040	50	5		JKBARO
CC[NH+](CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2cc3c(cc2s1)OCO3	ZINC000010066866	555614103	/nfs/dbraw/zinc/61/41/03/555614103.db2.gz	QQSZHCVEIJTYNR-UHFFFAOYSA-N	1	0	498.586	5.137	50	5		JKBARO
CC[N+](CC)(CC)CC[C@H](C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1	ZINC000022018764	555862089	/nfs/dbraw/zinc/86/20/89/555862089.db2.gz	KPHACMISFMSPES-NRFANRHFSA-N	1	0	456.676	5.059	50	5		JKBARO
O=c1cc(C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c2c(ccc3ccccc32)o1	ZINC000015524063	555913195	/nfs/dbraw/zinc/91/31/95/555913195.db2.gz	HGWCSGXEHDNYBA-UHFFFAOYSA-N	1	0	453.464	5.072	50	5		JKBARO
COc1ccc([C@@H](CNC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)[NH+]2CCCC2)cc1	ZINC000016044189	556123704	/nfs/dbraw/zinc/12/37/04/556123704.db2.gz	ZGRGQZSLWXVUKZ-XMMPIXPASA-N	1	0	495.963	5.616	50	5		JKBARO
CSc1ccc(C[NH+](Cc2ccc(SC)cc2)[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000032925378	556542123	/nfs/dbraw/zinc/54/21/23/556542123.db2.gz	VPUICQZXBVWLTH-LOSJGSFVSA-N	1	0	484.643	5.135	50	5		JKBARO
CC[NH+](CC)CCC[C@@H](C)NC(=O)c1cc(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21	ZINC000033955956	569639478	/nfs/dbraw/zinc/63/94/78/569639478.db2.gz	MTHCJDYSIZMKAC-QFQMRYFISA-N	1	0	450.539	5.147	50	5		JKBARO
O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H](C[NH+]2CCC(Cc3ccccc3)CC2)[C@@H](c2ccccc2)C1	ZINC000034697576	569647566	/nfs/dbraw/zinc/64/75/66/569647566.db2.gz	HKASLQJAAIFZSH-XRKRLSELSA-N	1	0	483.612	5.405	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000034740465	569655427	/nfs/dbraw/zinc/65/54/27/569655427.db2.gz	CJYKODOJDRSYCG-ISKFKSNPSA-N	1	0	455.574	5.090	50	5		JKBARO
CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(-c3ccccc3I)cc1)=CC2	ZINC000095564851	569727692	/nfs/dbraw/zinc/72/76/92/569727692.db2.gz	FKUOVGQOKVAIAV-GMAHTHKFSA-N	1	0	472.434	6.527	50	5		JKBARO
CC(C)Cc1ccc([C@@H](C)[C@H]2c3cc4c(cc3CC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1	ZINC000096568869	569741372	/nfs/dbraw/zinc/74/13/72/569741372.db2.gz	MKXXGKJAMMXVAA-OLILMLBXSA-N	1	0	472.585	6.425	50	5		JKBARO
CC(C)(C)c1ccc([C@H](CC(=O)NCC[NH+]2CCCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1	ZINC000037381591	569785157	/nfs/dbraw/zinc/78/51/57/569785157.db2.gz	GXXYQLYISSQKPO-QFIPXVFZSA-N	1	0	462.594	5.108	50	5		JKBARO
CC(C)(C)c1ccc([C@@H](CC(=O)NCC[NH+]2CCCC2)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1	ZINC000037381587	569785168	/nfs/dbraw/zinc/78/51/68/569785168.db2.gz	GXXYQLYISSQKPO-JOCHJYFZSA-N	1	0	462.594	5.108	50	5		JKBARO
COc1ccc(/C=C2/C[N@H+](C)C[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1	ZINC000105972901	569853669	/nfs/dbraw/zinc/85/36/69/569853669.db2.gz	WGMNVNHAENLSHC-CDOZQSOASA-N	1	0	484.556	5.175	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1N2C(=O)c1ccc(F)cc1	ZINC000239433467	570052291	/nfs/dbraw/zinc/05/22/91/570052291.db2.gz	XSUSQMRIFFGNSS-DHUXRJIASA-N	1	0	460.529	5.205	50	5		JKBARO
C[N@@+]1(Cc2ccc(-c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)CCc2[nH]c3ccccc3c2C1	ZINC000245246386	570059137	/nfs/dbraw/zinc/05/91/37/570059137.db2.gz	KBRGZSAZDRCZAM-YTTGMZPUSA-N	1	0	466.521	5.496	50	5		JKBARO
CC(C)(C)c1ccc(C[C@H]2CCC[N@@+](Cc3ccccc3)(Cc3ccc(C(C)(C)C)cc3)C2)cc1	ZINC000252427909	570080250	/nfs/dbraw/zinc/08/02/50/570080250.db2.gz	JXZGMDYNCUEGNH-QTQRRKOQSA-N	1	0	468.749	8.451	50	5		JKBARO
COc1cccc([C@@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000253388926	570095653	/nfs/dbraw/zinc/09/56/53/570095653.db2.gz	OPDPTJWOXORRGO-HOFKKMOUSA-N	1	0	465.594	5.000	50	5		JKBARO
C[C@@H]1C[N+](Cc2csc(Nc3ccccc3)n2)(Cc2csc(Nc3ccccc3)n2)C[C@@H](C)O1	ZINC000253417764	570098820	/nfs/dbraw/zinc/09/88/20/570098820.db2.gz	PKHJRGKDMOIZLS-WOJBJXKFSA-N	1	0	492.694	6.411	50	5		JKBARO
CC(C)[NH+]=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1	ZINC000253916263	570105465	/nfs/dbraw/zinc/10/54/65/570105465.db2.gz	WDQPAMHFFCXSNU-UHFFFAOYSA-N	1	0	473.407	7.490	50	5	aggregator,world	JKBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001280063	194081230	/nfs/dbraw/zinc/08/12/30/194081230.db2.gz	FALHEEPRKTYOPJ-WZONZLPQSA-N	1	0	478.653	5.884	50	5	biogenic	JKBARO
O=[N+]([O-])c1ccc2[nH]cc(CC[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c2c1	ZINC000001807339	194144080	/nfs/dbraw/zinc/14/40/80/194144080.db2.gz	BCOOFRRKYFGKHY-UHFFFAOYSA-N	1	0	496.590	7.607	50	5		JKBARO
CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC[N+](C)(C)C)c2ccccc12	ZINC000001876532	194151765	/nfs/dbraw/zinc/15/17/65/194151765.db2.gz	GSZBIFLMCOTORX-UHFFFAOYSA-N	1	0	469.649	6.734	50	5		JKBARO
CC[NH+](CC)CCCNc1nn2c(=O)c3c(-c4ccccc4)csc3nc2c2ccccc21	ZINC000003259459	194254553	/nfs/dbraw/zinc/25/45/53/194254553.db2.gz	DVNNHYOBLVCBHQ-UHFFFAOYSA-N	1	0	457.603	5.268	50	5		JKBARO
CC(C)(C)c1ccc(C[C@H]2CCC[N+](Cc3ccccc3)(Cc3ccc(C(C)(C)C)cc3)C2)cc1	ZINC000004105064	194378050	/nfs/dbraw/zinc/37/80/50/194378050.db2.gz	JXZGMDYNCUEGNH-OSRRZMJMSA-N	1	0	468.749	8.451	50	5		JKBARO
c1ccc(OCC[N+](CCOc2ccccc2)(CCOc2ccccc2)CCOc2ccccc2)cc1	ZINC000012762149	195111375	/nfs/dbraw/zinc/11/13/75/195111375.db2.gz	SFBVZIUYDVLWLF-UHFFFAOYSA-N	1	0	498.643	6.119	50	5		JKBARO
O=c1cc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccc3ccccc3c2o1	ZINC000020501861	527478066	/nfs/dbraw/zinc/47/80/66/527478066.db2.gz	BMBIOPDCBXZFME-UHFFFAOYSA-N	1	0	460.577	5.853	50	5		JKBARO
COc1c2c(cc3c1[C@@H](CC(=O)CC1CCCCCCCCCCC1)[N+](C)(C)CC3)OCO2	ZINC000008767320	554667998	/nfs/dbraw/zinc/66/79/98/554667998.db2.gz	BCVCEVKORSHMCN-XMMPIXPASA-N	1	0	458.663	6.368	50	5	biogenic	JKBARO
Cc1ccc2[nH]c3c(cc(NCCC[N@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000008997294	554858521	/nfs/dbraw/zinc/85/85/21/554858521.db2.gz	MEILRLZNRGDGAO-IBGZPJMESA-N	1	0	481.596	5.783	50	5		JKBARO
Cc1ccc2[nH]c3c(cc(NCCC[NH+]4CCC(C)CC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000008997478	554859241	/nfs/dbraw/zinc/85/92/41/554859241.db2.gz	SVTBRBOYXZJEGJ-UHFFFAOYSA-N	1	0	481.596	5.783	50	5		JKBARO
COc1cccc2sc(N(CCC[NH+](C)C)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc21	ZINC000012140979	555920490	/nfs/dbraw/zinc/92/04/90/555920490.db2.gz	IOHQMHRLDCOQQE-UHFFFAOYSA-N	1	0	470.576	5.026	50	5		JKBARO
CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1	ZINC000015947061	556084317	/nfs/dbraw/zinc/08/43/17/556084317.db2.gz	VZWCETTUBGWDMA-FQEVSTJZSA-N	1	0	472.954	5.765	50	5		JKBARO
O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1NC(c1ccccc1)c1ccccc1	ZINC000055214882	569591170	/nfs/dbraw/zinc/59/11/70/569591170.db2.gz	JBNMUYMPSIGDKH-UHFFFAOYSA-N	1	0	478.596	6.119	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1	ZINC000034699028	569648156	/nfs/dbraw/zinc/64/81/56/569648156.db2.gz	HDSJAUZSABQDCL-AHKZPQOWSA-N	1	0	489.591	5.748	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1)C(=O)c1ccccc1F	ZINC000034698973	569648253	/nfs/dbraw/zinc/64/82/53/569648253.db2.gz	FCOWCWJXBTZBIY-SHQCIBLASA-N	1	0	489.591	5.748	50	5		JKBARO
COc1cccc([C@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000034754863	569655712	/nfs/dbraw/zinc/65/57/12/569655712.db2.gz	XCWJSSOEWHBWBO-JYFHCDHNSA-N	1	0	465.594	5.000	50	5		JKBARO
Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2ccc([N+](=O)[O-])cc2)CC(C)C)o1	ZINC000035844761	569715381	/nfs/dbraw/zinc/71/53/81/569715381.db2.gz	PBMJERAVMBAQCZ-UHFFFAOYSA-N	1	0	463.578	5.226	50	5		JKBARO
C[N+](Cc1csc(Nc2ccccc2)n1)(Cc1csc(Nc2ccccc2)n1)Cc1ccccc1	ZINC000102773651	569823594	/nfs/dbraw/zinc/82/35/94/569823594.db2.gz	LRXLPQJUZZGIPE-UHFFFAOYSA-N	1	0	498.701	7.434	50	5		JKBARO
COc1cccc([C@@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000105051301	569852498	/nfs/dbraw/zinc/85/24/98/569852498.db2.gz	OPDPTJWOXORRGO-KCWPFWIISA-N	1	0	465.594	5.000	50	5		JKBARO
O=C(CC[NH+]1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000170618966	569873087	/nfs/dbraw/zinc/87/30/87/569873087.db2.gz	JUOMISJNJFFCQK-GDLZYMKVSA-N	1	0	496.611	5.617	50	5		JKBARO
Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(Cc2cccnc2)C(=O)C(C)C)cc1	ZINC000230123090	570045195	/nfs/dbraw/zinc/04/51/95/570045195.db2.gz	YCWQJWMZRUIMCE-RRPNLBNLSA-N	1	0	486.616	5.199	50	5		JKBARO
COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001280061	194081318	/nfs/dbraw/zinc/08/13/18/194081318.db2.gz	FALHEEPRKTYOPJ-JPYJTQIMSA-N	1	0	478.653	5.884	50	5	biogenic	JKBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001836881	194148981	/nfs/dbraw/zinc/14/89/81/194148981.db2.gz	VHUSTIPJMIYNLH-HSZRJFAPSA-N	1	0	478.653	5.892	50	5	biogenic	JKBARO
CC1CC[NH+](CCCNc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])CC1	ZINC000020677581	195202687	/nfs/dbraw/zinc/20/26/87/195202687.db2.gz	NFFVZCJOVSDUQC-UHFFFAOYSA-N	1	0	464.488	5.400	50	5		JKBARO
Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(C[NH+]6CCCCC6)o5)nc34)c21	ZINC000033327012	524208215	/nfs/dbraw/zinc/20/82/15/524208215.db2.gz	ZBCZLJXAHWBKHE-UHFFFAOYSA-N	1	0	454.506	5.379	50	5		JKBARO
O=[N+]([O-])c1ccc(C2=NN(c3ccc(-c4sc5ccccc5[s+]4)cc3)[C@H](c3ccccc3)C2)cc1	ZINC000013739145	527347805	/nfs/dbraw/zinc/34/78/05/527347805.db2.gz	LQUJGRXERAXGBC-VWLOTQADSA-N	1	0	494.621	7.133	50	5		JKBARO
OC1(c2ccc(Br)cc2)CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1	ZINC000016662786	527512120	/nfs/dbraw/zinc/51/21/20/527512120.db2.gz	OWTAWZGSSXCMDH-UHFFFAOYSA-N	1	0	470.410	6.830	50	5		JKBARO
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1	ZINC000002110483	554049338	/nfs/dbraw/zinc/04/93/38/554049338.db2.gz	VDINKGAMNBIDDV-AREMUKBSSA-N	1	0	473.529	5.216	50	5	biogenic,in-vitro	JKBARO
Cc1ccc2[nH]c3c(cc(NCCC[NH+]4CCCC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000008744460	554647739	/nfs/dbraw/zinc/64/77/39/554647739.db2.gz	FARGLUKXRQSFLA-UHFFFAOYSA-N	1	0	453.542	5.147	50	5		JKBARO
COc1c2c(cc3c1[C@H](CC(=O)CC1CCCCCCCCCCC1)[N+](C)(C)CC3)OCO2	ZINC000008767316	554667994	/nfs/dbraw/zinc/66/79/94/554667994.db2.gz	BCVCEVKORSHMCN-DEOSSOPVSA-N	1	0	458.663	6.368	50	5	biogenic	JKBARO
Cc1ccc2oc3cc(NCC[N@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000009088051	554889898	/nfs/dbraw/zinc/88/98/98/554889898.db2.gz	GDJHXLBWOSHWNR-GOSISDBHSA-N	1	0	467.569	5.393	50	5		JKBARO
Cc1ccc2oc3cc(NCCC[NH+]4CCCC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000009089679	554890436	/nfs/dbraw/zinc/89/04/36/554890436.db2.gz	NDFFFHOTAMRCLE-UHFFFAOYSA-N	1	0	453.542	5.147	50	5		JKBARO
Cc1ccc2[nH]c3c(cc(NCCC[N@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000009089916	554890627	/nfs/dbraw/zinc/89/06/27/554890627.db2.gz	PCNMKHYDYNAWHV-IBGZPJMESA-N	1	0	481.596	5.926	50	5		JKBARO
Cc1ccc2oc3cc(NCCC[N@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000009424624	555189390	/nfs/dbraw/zinc/18/93/90/555189390.db2.gz	FGIOGFFEWQHKLV-LJQANCHMSA-N	1	0	481.596	5.783	50	5		JKBARO
Cc1ccc2oc3cc(NCCC[N@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000009425287	555189839	/nfs/dbraw/zinc/18/98/39/555189839.db2.gz	FGIOGFFEWQHKLV-IBGZPJMESA-N	1	0	481.596	5.783	50	5		JKBARO
C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)CC1	ZINC000009493955	555277226	/nfs/dbraw/zinc/27/72/26/555277226.db2.gz	LSQMIVIBZRNWCS-UHFFFAOYSA-N	1	0	482.993	5.404	50	5		JKBARO
COc1ccccc1Nc1c2cc(NC(=O)c3ccc(F)c([N+](=O)[O-])c3)ccc2[nH+]c2c1CCCC2	ZINC000020105333	555638699	/nfs/dbraw/zinc/63/86/99/555638699.db2.gz	GANNFNPMCXOJQT-UHFFFAOYSA-N	1	0	486.503	6.165	50	5		JKBARO
COc1ccccc1Nc1c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3F)ccc2[nH+]c2c1CCCC2	ZINC000020105319	555638704	/nfs/dbraw/zinc/63/87/04/555638704.db2.gz	KYJFZVJZIRESSY-UHFFFAOYSA-N	1	0	486.503	6.165	50	5		JKBARO
CC[NH+](CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccccc2s1	ZINC000012342195	555954591	/nfs/dbraw/zinc/95/45/91/555954591.db2.gz	IBADFDUFLBPNFH-UHFFFAOYSA-N	1	0	454.577	5.408	50	5		JKBARO
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C[NH2+]Cc3ccc4ccc5cccc6ccc3c4c56)CCC[C@]21C	ZINC000016949675	556183907	/nfs/dbraw/zinc/18/39/07/556183907.db2.gz	MGHLOQFXADVOMU-KUAYXKFLSA-N	1	0	499.742	9.508	50	5		JKBARO
COc1cc(-c2nc3cc4c(cc3[nH]2)n(O)c2ccccc2[n+]4=O)ccc1OCc1ccccc1	ZINC000025576471	556223234	/nfs/dbraw/zinc/22/32/34/556223234.db2.gz	DSEJGCOZPWLIBT-UHFFFAOYSA-N	1	0	465.489	5.077	50	5		JKBARO
Cn1c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1C[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000055382844	569591652	/nfs/dbraw/zinc/59/16/52/569591652.db2.gz	CVEZWAPMIGKZTB-UHFFFAOYSA-N	1	0	461.565	6.956	50	5		JKBARO
O=C1CCCc2c3cc([N+](=O)[O-])ccc3n(CC[NH+](Cc3ccccc3)Cc3ccccc3)c21	ZINC000055441136	569591910	/nfs/dbraw/zinc/59/19/10/569591910.db2.gz	PMCLHIXSRNRKDG-UHFFFAOYSA-N	1	0	453.542	5.771	50	5		JKBARO
COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000034678769	569642412	/nfs/dbraw/zinc/64/24/12/569642412.db2.gz	TUOZUAPNBNVFLN-UHFFFAOYSA-N	1	0	459.546	5.223	50	5		JKBARO
Cc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1CN(C(=O)c1ccc(F)cc1)C(C)C	ZINC000034698743	569647930	/nfs/dbraw/zinc/64/79/30/569647930.db2.gz	ZAJFJTRMBWJPSW-SQHAQQRYSA-N	1	0	489.591	5.809	50	5		JKBARO
CC(C)C(=O)N(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1ccccc1)C1CCCCC1	ZINC000034740671	569655491	/nfs/dbraw/zinc/65/54/91/569655491.db2.gz	RMEJFOBXHWKKLX-AOYPEHQESA-N	1	0	463.622	5.628	50	5		JKBARO
COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000037587635	569796775	/nfs/dbraw/zinc/79/67/75/569796775.db2.gz	CZCHCGJXKXDVQR-UHFFFAOYSA-N	1	0	463.509	5.054	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1	ZINC000105041401	569851709	/nfs/dbraw/zinc/85/17/09/569851709.db2.gz	HDSJAUZSABQDCL-VPUSJEBWSA-N	1	0	489.591	5.748	50	5		JKBARO
Fc1ccc(C[N@@H+]2CCCN(c3nc(C(F)(F)F)nc4ccc5ccccc5c43)CC2)cc1	ZINC000240465843	570053074	/nfs/dbraw/zinc/05/30/74/570053074.db2.gz	GASJNDCYWXNBLJ-UHFFFAOYSA-N	1	0	454.471	5.653	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000248142626	570075294	/nfs/dbraw/zinc/07/52/94/570075294.db2.gz	CJYKODOJDRSYCG-VWNXMTODSA-N	1	0	455.574	5.090	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1)C(=O)c1ccccc1F	ZINC000248213054	570076224	/nfs/dbraw/zinc/07/62/24/570076224.db2.gz	FCOWCWJXBTZBIY-SQHAQQRYSA-N	1	0	489.591	5.748	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1	ZINC000248218739	570076252	/nfs/dbraw/zinc/07/62/52/570076252.db2.gz	HDSJAUZSABQDCL-BDYUSTAISA-N	1	0	489.591	5.748	50	5		JKBARO
COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000253388932	570095604	/nfs/dbraw/zinc/09/56/04/570095604.db2.gz	XCWJSSOEWHBWBO-OZXSUGGESA-N	1	0	465.594	5.000	50	5		JKBARO
C[C@@H]1C[N+](Cc2csc(Nc3ccccc3)n2)(Cc2csc(Nc3ccccc3)n2)C[C@H](C)O1	ZINC000253417747	570098787	/nfs/dbraw/zinc/09/87/87/570098787.db2.gz	PKHJRGKDMOIZLS-BGYRXZFFSA-N	1	0	492.694	6.411	50	5		JKBARO
COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001815969	194145429	/nfs/dbraw/zinc/14/54/29/194145429.db2.gz	LGRJPKHZNMLPAF-DVECYGJZSA-N	1	0	492.680	6.274	50	5	biogenic	JKBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001815972	194145456	/nfs/dbraw/zinc/14/54/56/194145456.db2.gz	LGRJPKHZNMLPAF-YADARESESA-N	1	0	492.680	6.274	50	5	biogenic	JKBARO
CC(C)(C)c1ccc(C[C@H]2CCC[N+](Cc3ccccc3)(Cc3ccc(Br)cc3)C2)cc1	ZINC000004105062	194378145	/nfs/dbraw/zinc/37/81/45/194378145.db2.gz	MNKTXOHGJJAZFB-XIDOUCRZSA-N	1	0	491.537	7.916	50	5		JKBARO
CCOc1ccc(NC(=O)c2ccc(NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c([N+](=O)[O-])c2)cc1	ZINC000020677512	195202688	/nfs/dbraw/zinc/20/26/88/195202688.db2.gz	XNBBDGRHBYXABL-OALUTQOASA-N	1	0	454.571	5.026	50	5		JKBARO
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCCC[NH+]2CCCCCC2)c([N+](=O)[O-])c1	ZINC000020677591	195202697	/nfs/dbraw/zinc/20/26/97/195202697.db2.gz	IPNSBQZESGJGLY-UHFFFAOYSA-N	1	0	464.488	5.544	50	5		JKBARO
CC[NH+](CC)CCC[C@H](C)NC(=O)c1cc(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21	ZINC000033955957	520635334	/nfs/dbraw/zinc/63/53/34/520635334.db2.gz	MTHCJDYSIZMKAC-HHNLSAEISA-N	1	0	450.539	5.147	50	5		JKBARO
COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1c3ccccc3cc3ccccc31)CC2	ZINC000002907872	523050593	/nfs/dbraw/zinc/05/05/93/523050593.db2.gz	ADOHUMAYDWBRFV-YTTGMZPUSA-N	1	0	494.034	7.811	50	5		JKBARO
Cn1c2ccc([N+](=O)[O-])cc2nc1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	ZINC000008387176	554570038	/nfs/dbraw/zinc/57/00/38/554570038.db2.gz	YUTLZLVJYMHYQO-UHFFFAOYSA-N	1	0	483.551	6.759	50	5		JKBARO
Cc1ccc2oc3cc(NCCC[N@@H+]4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000009009908	554863487	/nfs/dbraw/zinc/86/34/87/554863487.db2.gz	NBCSBAYIBNSAKD-UHFFFAOYSA-N	1	0	495.623	6.173	50	5		JKBARO
C[C@H]1CCC[N@H+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)C1	ZINC000009009869	554863524	/nfs/dbraw/zinc/86/35/24/554863524.db2.gz	SCASMDVWUWDPBY-SFHVURJKSA-N	1	0	467.569	5.475	50	5		JKBARO
Cc1cccc2oc3cc(NCC[N@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009089884	554890686	/nfs/dbraw/zinc/89/06/86/554890686.db2.gz	RYLXLLGKHYTGFN-SFHVURJKSA-N	1	0	467.569	5.536	50	5		JKBARO
Cc1ccc2[nH]c3c(cc(NCCC[N@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000009089917	554890722	/nfs/dbraw/zinc/89/07/22/554890722.db2.gz	PCNMKHYDYNAWHV-LJQANCHMSA-N	1	0	481.596	5.926	50	5		JKBARO
Cc1cccc2oc3cc(NCC[N@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009375475	555136159	/nfs/dbraw/zinc/13/61/59/555136159.db2.gz	IQCOMGYCKAIWGZ-QGZVFWFLSA-N	1	0	467.569	5.393	50	5		JKBARO
O=C(CC[NH+]1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000009380121	555141966	/nfs/dbraw/zinc/14/19/66/555141966.db2.gz	TWLCRJTTZNDZFH-GDLZYMKVSA-N	1	0	496.611	5.617	50	5		JKBARO
CC1CC[NH+](CCCNc2cc3oc4ccccc4[nH]c3c3c(=O)c4ccccc4c(=O)c23)CC1	ZINC000009461833	555230188	/nfs/dbraw/zinc/23/01/88/555230188.db2.gz	NQRRXYJSOMYOLD-UHFFFAOYSA-N	1	0	467.569	5.475	50	5		JKBARO
O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]([NH2+]CCc1c[nH]c2ccccc12)c1ccccc1	ZINC000012549700	556029951	/nfs/dbraw/zinc/02/99/51/556029951.db2.gz	QWEMDPHEGOJSJO-QHCPKHFHSA-N	1	0	493.361	5.351	50	5		JKBARO
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[NH2+]Cc3ccc4ccc5cccc6ccc3c4c56)CCC[C@]21C	ZINC000016949678	556183973	/nfs/dbraw/zinc/18/39/73/556183973.db2.gz	MGHLOQFXADVOMU-DWNUCVIGSA-N	1	0	499.742	9.508	50	5		JKBARO
CSc1ccc(C[NH+](Cc2ccc(SC)cc2)[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000032925376	556542098	/nfs/dbraw/zinc/54/20/98/556542098.db2.gz	VPUICQZXBVWLTH-RPBOFIJWSA-N	1	0	484.643	5.135	50	5		JKBARO
O=[N+]([O-])c1cccc(-c2cc3scc(-c4ccccc4)[n+]3cc2-c2cccc([N+](=O)[O-])c2)c1	ZINC000008439601	569589896	/nfs/dbraw/zinc/58/98/96/569589896.db2.gz	OYYJOLKTBJSREN-UHFFFAOYSA-N	1	0	454.487	6.304	50	5		JKBARO
COc1ccccc1C(=O)N(c1cccc(C)c1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000034678772	569642401	/nfs/dbraw/zinc/64/24/01/569642401.db2.gz	RBRVPMDUGLUHFS-UHFFFAOYSA-N	1	0	459.546	5.223	50	5		JKBARO
Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(Cc2cccnc2)C(=O)C(C)C)cc1	ZINC000034699292	569648421	/nfs/dbraw/zinc/64/84/21/569648421.db2.gz	YCWQJWMZRUIMCE-SXOMAYOGSA-N	1	0	486.616	5.199	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000034740462	569655318	/nfs/dbraw/zinc/65/53/18/569655318.db2.gz	HXSNRJVTBZZWJU-WIOPSUGQSA-N	1	0	455.574	5.090	50	5		JKBARO
COc1cccc([C@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000034754862	569655709	/nfs/dbraw/zinc/65/57/09/569655709.db2.gz	OPDPTJWOXORRGO-YIXXDRMTSA-N	1	0	465.594	5.000	50	5		JKBARO
COc1ccc(/C=C2\C[N@H+](C)C[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1	ZINC000067321646	569687332	/nfs/dbraw/zinc/68/73/32/569687332.db2.gz	WGMNVNHAENLSHC-MHKCACEHSA-N	1	0	484.556	5.175	50	5		JKBARO
COc1c2c(cc3c1[C@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000072332813	569703104	/nfs/dbraw/zinc/70/31/04/569703104.db2.gz	DOTASAVNOLKOGW-NGXZDTIWSA-N	1	0	494.696	6.125	50	5	biogenic	JKBARO
C[N+](Cc1csc(Nc2ccccc2)n1)(Cc1csc(Nc2ccccc2)n1)CC1CC1	ZINC000083996223	569708841	/nfs/dbraw/zinc/70/88/41/569708841.db2.gz	ABAOYPNRRVPZPL-UHFFFAOYSA-N	1	0	462.668	6.644	50	5		JKBARO
O=C(C[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(Cl)c1)NCC[NH+]1CCCC1	ZINC000037379707	569784841	/nfs/dbraw/zinc/78/48/41/569784841.db2.gz	KYQRLHPRLNMKKE-KRWDZBQOSA-N	1	0	475.376	5.117	50	5		JKBARO
COc1ccc(/C=C2/C[N@H+](C)C[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@@H]3c2ccc(OC)cc2)cc1	ZINC000105972898	569853608	/nfs/dbraw/zinc/85/36/08/569853608.db2.gz	WGMNVNHAENLSHC-HOKPPIHVSA-N	1	0	484.556	5.175	50	5		JKBARO
CC(C)c1ccc2c(c1)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000230128950	570045283	/nfs/dbraw/zinc/04/52/83/570045283.db2.gz	MGHLOQFXADVOMU-WCUKECLNSA-N	1	0	499.742	9.508	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1N2C(=O)c1ccccc1Cl	ZINC000239284750	570050037	/nfs/dbraw/zinc/05/00/37/570050037.db2.gz	BZOBYVXHIDEOGX-OXVGDENJSA-N	1	0	476.984	5.720	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000245327035	570065082	/nfs/dbraw/zinc/06/50/82/570065082.db2.gz	HXSNRJVTBZZWJU-RDGATRHJSA-N	1	0	455.574	5.090	50	5		JKBARO
CC(C)(C)c1ccc(C[C@H]2CCC[N@@+](Cc3ccccc3)(Cc3ccc(Br)cc3)C2)cc1	ZINC000252427979	570080258	/nfs/dbraw/zinc/08/02/58/570080258.db2.gz	MNKTXOHGJJAZFB-WXGMZPBLSA-N	1	0	491.537	7.916	50	5		JKBARO
CC(C)(C)c1ccc(C[C@@H]2CCC[N@+](Cc3ccccc3)(Cc3ccc(C(C)(C)C)cc3)C2)cc1	ZINC000252427908	570080279	/nfs/dbraw/zinc/08/02/79/570080279.db2.gz	JXZGMDYNCUEGNH-QGRQJHSQSA-N	1	0	468.749	8.451	50	5		JKBARO
CC(C)(C)c1ccc(C[C@@H]2CCC[N@@+](Cc3ccccc3)(Cc3ccc(C(C)(C)C)cc3)C2)cc1	ZINC000252427907	570080298	/nfs/dbraw/zinc/08/02/98/570080298.db2.gz	JXZGMDYNCUEGNH-LWQYYNMXSA-N	1	0	468.749	8.451	50	5		JKBARO
COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001815970	194145344	/nfs/dbraw/zinc/14/53/44/194145344.db2.gz	LGRJPKHZNMLPAF-CYFREDJKSA-N	1	0	492.680	6.274	50	5	biogenic	JKBARO
COc1c2c(cc3c1[C@H](C[C@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000009033284	194507521	/nfs/dbraw/zinc/50/75/21/194507521.db2.gz	DOTASAVNOLKOGW-LQGLAIQGSA-N	1	0	494.696	6.125	50	5	biogenic	JKBARO
Cc1oc(-c2cccc(C)c2)nc1C[N+]1(Cc2nc(-c3cccc(C)c3)oc2C)CCCCC1	ZINC000020676692	195201700	/nfs/dbraw/zinc/20/17/00/195201700.db2.gz	VYDPQPKKWIKZTQ-UHFFFAOYSA-N	1	0	456.610	6.931	50	5		JKBARO
C[C@H]1C[C@H](C)C[NH+](CCCNc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])C1	ZINC000020677610	195202637	/nfs/dbraw/zinc/20/26/37/195202637.db2.gz	VWDZICDNGXUIKB-IRXDYDNUSA-N	1	0	478.515	5.646	50	5	in-vivo	JKBARO
CC(C)c1ccc(NC(=O)c2ccc(NCCC[N@H+](C)Cc3ccccc3)c([N+](=O)[O-])c2)cc1	ZINC000020677547	195202667	/nfs/dbraw/zinc/20/26/67/195202667.db2.gz	HLTMPDUVSRYOQW-UHFFFAOYSA-N	1	0	460.578	5.905	50	5		JKBARO
CC(C)[N@@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1	ZINC000016837201	519690726	/nfs/dbraw/zinc/69/07/26/519690726.db2.gz	HUUNHYHFXLOHGD-UHFFFAOYSA-N	1	0	468.560	5.545	50	5		JKBARO
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C[NH2+]Cc3ccc4ccc5cccc6ccc3c4c56)CCC[C@@]21C	ZINC000043766846	519840483	/nfs/dbraw/zinc/84/04/83/519840483.db2.gz	MGHLOQFXADVOMU-HTVAGRJCSA-N	1	0	499.742	9.508	50	5		JKBARO
COc1ccc(-c2nc(-c3ccc(Cl)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC	ZINC000012371358	523185271	/nfs/dbraw/zinc/18/52/71/523185271.db2.gz	VZIODCJMJABZKC-UHFFFAOYSA-N	1	0	487.963	5.995	50	5		JKBARO
Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1	ZINC000001996578	554008551	/nfs/dbraw/zinc/00/85/51/554008551.db2.gz	XNHZXMPLVSJQFK-UHFFFAOYSA-O	1	0	495.687	6.776	50	5	in-vivo	JKBARO
Cc1ccc2[nH]c3c(cc(NCCC[N@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000008997295	554858470	/nfs/dbraw/zinc/85/84/70/554858470.db2.gz	MEILRLZNRGDGAO-LJQANCHMSA-N	1	0	481.596	5.783	50	5		JKBARO
Cc1ccc2oc3cc(NCC[N@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000008997220	554858491	/nfs/dbraw/zinc/85/84/91/554858491.db2.gz	CTWOVWLCVDIBTG-GOSISDBHSA-N	1	0	467.569	5.536	50	5		JKBARO
Cc1ccc2oc3cc(NCCC[NH+]4CCC(C)CC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000009087801	554889678	/nfs/dbraw/zinc/88/96/78/554889678.db2.gz	LNNLVBYNBVWVOM-UHFFFAOYSA-N	1	0	481.596	5.783	50	5		JKBARO
Cc1cccc2oc3cc(NCCC[N@H+]4CCCC[C@@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009087992	554889929	/nfs/dbraw/zinc/88/99/29/554889929.db2.gz	WRELKXXBDMWAER-IBGZPJMESA-N	1	0	481.596	5.926	50	5		JKBARO
O=C(CC[NH+]1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000009380120	555141927	/nfs/dbraw/zinc/14/19/27/555141927.db2.gz	TWLCRJTTZNDZFH-LJAQVGFWSA-N	1	0	496.611	5.617	50	5		JKBARO
Cc1cccc2oc3cc(NCCC[NH+]4CCCC4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009462277	555231094	/nfs/dbraw/zinc/23/10/94/555231094.db2.gz	AEOIUHUDRCTOCD-UHFFFAOYSA-N	1	0	453.542	5.147	50	5		JKBARO
COc1ccccc1Nc1c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH+]c2c1CCCC2	ZINC000020322042	555770810	/nfs/dbraw/zinc/77/08/10/555770810.db2.gz	YSPLKUQKOOXLHG-UHFFFAOYSA-N	1	0	468.513	6.026	50	5		JKBARO
CC[N+](CC)(CC)CC[C@@H](C)c1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1	ZINC000022018761	555861990	/nfs/dbraw/zinc/86/19/90/555861990.db2.gz	KPHACMISFMSPES-OAQYLSRUSA-N	1	0	456.676	5.059	50	5		JKBARO
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1	ZINC000012546714	556022785	/nfs/dbraw/zinc/02/27/85/556022785.db2.gz	RDPRAZAGLTXTJN-UHFFFAOYSA-N	1	0	475.898	6.179	50	5		JKBARO
O=[N+]([O-])c1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1Sc1ccc(Cl)cc1	ZINC000012959986	556162596	/nfs/dbraw/zinc/16/25/96/556162596.db2.gz	IBBGVXLQHMZJCQ-UHFFFAOYSA-N	1	0	453.995	5.717	50	5		JKBARO
C[NH+](C)C1(CNC(=O)c2ccccc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCCCC1	ZINC000013096528	556290866	/nfs/dbraw/zinc/29/08/66/556290866.db2.gz	FWTQNJRIKGPLGE-UHFFFAOYSA-N	1	0	481.540	5.759	50	5		JKBARO
O=[N+]([O-])c1ccccc1Sc1cc2c(ncnc2N2CC[NH+](Cc3ccccc3)CC2)s1	ZINC000033795433	569635360	/nfs/dbraw/zinc/63/53/60/569635360.db2.gz	HAFKKOKPBBJCNI-UHFFFAOYSA-N	1	0	463.588	5.073	50	5		JKBARO
CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CCC[N@H+](Cc4ccccc4[N+](=O)[O-])CC3)nc2)cc1	ZINC000034681635	569643325	/nfs/dbraw/zinc/64/33/25/569643325.db2.gz	PUJDVSMHGSDZJC-UHFFFAOYSA-N	1	0	487.604	5.252	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000034740464	569655285	/nfs/dbraw/zinc/65/52/85/569655285.db2.gz	CJYKODOJDRSYCG-LADGPHEKSA-N	1	0	455.574	5.090	50	5		JKBARO
CC(C)CC[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc([N+](=O)[O-])cc1	ZINC000035844720	569715255	/nfs/dbraw/zinc/71/52/55/569715255.db2.gz	PLPJZFZDRQBDLB-UHFFFAOYSA-N	1	0	459.512	6.512	50	5		JKBARO
CCc1cccc2c([C@H](CC(=O)N(CC[NH+](C)C)Cc3ccccc3)c3cccc([N+](=O)[O-])c3)c[nH]c21	ZINC000035908188	569723794	/nfs/dbraw/zinc/72/37/94/569723794.db2.gz	YRBIFVHBJNRDEX-HHHXNRCGSA-N	1	0	498.627	5.751	50	5		JKBARO
Cc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C	ZINC000105041750	569851726	/nfs/dbraw/zinc/85/17/26/569851726.db2.gz	ZAJFJTRMBWJPSW-IGKIAQTJSA-N	1	0	489.591	5.809	50	5		JKBARO
COc1ccc(/C=C2/C[N@H+](C)C[C@@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1	ZINC000051330355	569851922	/nfs/dbraw/zinc/85/19/22/569851922.db2.gz	WGMNVNHAENLSHC-URTCLCKGSA-N	1	0	484.556	5.175	50	5		JKBARO
COc1ccc(/C=C2/C[N@H+](C)C[C@H]3C2=NN(c2ccc([N+](=O)[O-])cc2)[C@H]3c2ccc(OC)cc2)cc1	ZINC000051330353	569851941	/nfs/dbraw/zinc/85/19/41/569851941.db2.gz	WGMNVNHAENLSHC-JQAKSUATSA-N	1	0	484.556	5.175	50	5		JKBARO
O=C(CC[NH+]1CCC(Cc2ccccc2)CC1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000170618965	569873114	/nfs/dbraw/zinc/87/31/14/569873114.db2.gz	JUOMISJNJFFCQK-LJAQVGFWSA-N	1	0	496.611	5.617	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@@H]1N2C(=O)c1ccccc1Cl	ZINC000239284751	570050077	/nfs/dbraw/zinc/05/00/77/570050077.db2.gz	BZOBYVXHIDEOGX-VUYJIWGASA-N	1	0	476.984	5.720	50	5		JKBARO
Cc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1CN(C(=O)c1ccc(F)cc1)C(C)C	ZINC000248123950	570074689	/nfs/dbraw/zinc/07/46/89/570074689.db2.gz	ZAJFJTRMBWJPSW-RPLLCQBOSA-N	1	0	489.591	5.809	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000248142620	570075362	/nfs/dbraw/zinc/07/53/62/570075362.db2.gz	CJYKODOJDRSYCG-UPVQGACJSA-N	1	0	455.574	5.090	50	5		JKBARO
CC(C)(C)c1ccc(C[C@@H]2CCC[N@@+](Cc3ccccc3)(Cc3ccc(Br)cc3)C2)cc1	ZINC000252427977	570080244	/nfs/dbraw/zinc/08/02/44/570080244.db2.gz	MNKTXOHGJJAZFB-QVWWMRLHSA-N	1	0	491.537	7.916	50	5		JKBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001280062	194081415	/nfs/dbraw/zinc/08/14/15/194081415.db2.gz	FALHEEPRKTYOPJ-FDDCHVKYSA-N	1	0	478.653	5.884	50	5	biogenic	JKBARO
COc1c2c(cc3c1[C@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001836880	194149062	/nfs/dbraw/zinc/14/90/62/194149062.db2.gz	VHUSTIPJMIYNLH-QHCPKHFHSA-N	1	0	478.653	5.892	50	5	biogenic	JKBARO
[NH3+]CC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	ZINC000003960083	194367715	/nfs/dbraw/zinc/36/77/15/194367715.db2.gz	YULUCECVQOCQFQ-UHFFFAOYSA-N	1	0	460.459	5.762	50	5	in-man	JKBARO
CC(C)(C)c1ccc(C[C@@H]2CCC[N+](Cc3ccccc3)(Cc3ccc(C(C)(C)C)cc3)C2)cc1	ZINC000004105063	194378188	/nfs/dbraw/zinc/37/81/88/194378188.db2.gz	JXZGMDYNCUEGNH-KIYCQYGCSA-N	1	0	468.749	8.451	50	5		JKBARO
C[N@H+](CCCNc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-])Cc1ccccc1	ZINC000020677586	195202618	/nfs/dbraw/zinc/20/26/18/195202618.db2.gz	QBTMOHMNWWUKLY-UHFFFAOYSA-N	1	0	486.494	5.800	50	5		JKBARO
C[C@@H]1C[C@@H](C)C[NH+](CCCNc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2[N+](=O)[O-])C1	ZINC000020677596	195202651	/nfs/dbraw/zinc/20/26/51/195202651.db2.gz	VWDZICDNGXUIKB-IAGOWNOFSA-N	1	0	478.515	5.646	50	5	in-vivo	JKBARO
COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1c3ccccc3cc3ccccc31)CC2	ZINC000002907868	523040787	/nfs/dbraw/zinc/04/07/87/523040787.db2.gz	ADOHUMAYDWBRFV-JGCGQSQUSA-N	1	0	494.034	7.811	50	5		JKBARO
COc1cccc([C@H]2C[N@H+](Cc3ccc([N+](=O)[O-])cc3)C[C@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000034754861	524181497	/nfs/dbraw/zinc/18/14/97/524181497.db2.gz	OPDPTJWOXORRGO-WNCULLNHSA-N	1	0	465.594	5.000	50	5		JKBARO
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[NH2+]Cc3ccc4ccc5cccc6ccc3c4c56)CCC[C@]21C	ZINC000008453508	554599203	/nfs/dbraw/zinc/59/92/03/554599203.db2.gz	MGHLOQFXADVOMU-AMWHZVNQSA-N	1	0	499.742	9.508	50	5		JKBARO
CC(C)(C)c1ccc2[nH]c3c(cc(NCCC[NH+]4CCCC4)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000009013982	554865187	/nfs/dbraw/zinc/86/51/87/554865187.db2.gz	ZLNOYHSWFOTECA-UHFFFAOYSA-N	1	0	495.623	6.136	50	5		JKBARO
COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000009033282	554867655	/nfs/dbraw/zinc/86/76/55/554867655.db2.gz	DOTASAVNOLKOGW-PNTFMKQHSA-N	1	0	494.696	6.125	50	5	biogenic	JKBARO
Cc1cccc2oc3cc(NCCC[N@@H+]4CCCC(C)(C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009089661	554890464	/nfs/dbraw/zinc/89/04/64/554890464.db2.gz	UHTLFQHHLVCBTA-UHFFFAOYSA-N	1	0	495.623	6.173	50	5		JKBARO
Cc1cccc2oc3cc(NCC[N@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009375473	555136201	/nfs/dbraw/zinc/13/62/01/555136201.db2.gz	IQCOMGYCKAIWGZ-KRWDZBQOSA-N	1	0	467.569	5.393	50	5		JKBARO
COc1ccc(Nc2c3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3[nH+]c3c2CCCC3)cc1OC	ZINC000020322070	555770767	/nfs/dbraw/zinc/77/07/67/555770767.db2.gz	KZGZJBNLEKYEGL-UHFFFAOYSA-N	1	0	498.539	6.035	50	5		JKBARO
COc1ccc(Nc2c3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3[nH+]c3c2CCCC3)cc1OC	ZINC000020322075	555770870	/nfs/dbraw/zinc/77/08/70/555770870.db2.gz	VYYSRXABVZFAFW-UHFFFAOYSA-N	1	0	498.539	6.035	50	5		JKBARO
CC(C)[N@@H+]1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1	ZINC000015947063	556084389	/nfs/dbraw/zinc/08/43/89/556084389.db2.gz	VZWCETTUBGWDMA-HXUWFJFHSA-N	1	0	472.954	5.765	50	5		JKBARO
CN(c1ccccc1)c1ccc(/C=C/c2ccc3c4ccccc4ccc3[n+]2-c2ccc(O)cc2)cc1	ZINC000013133750	556359839	/nfs/dbraw/zinc/35/98/39/556359839.db2.gz	ONMOAFPJYHIRGT-UHFFFAOYSA-O	1	0	479.603	7.914	50	5		JKBARO
COCCC[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1ccc([N+](=O)[O-])cc1	ZINC000033765494	569634071	/nfs/dbraw/zinc/63/40/71/569634071.db2.gz	MIDWHSMXWTUXTQ-UHFFFAOYSA-N	1	0	461.484	5.502	50	5		JKBARO
O=C(c1ccccc1F)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000034678756	569642537	/nfs/dbraw/zinc/64/25/37/569642537.db2.gz	BSWFRGPGRCITMU-UHFFFAOYSA-N	1	0	451.473	5.184	50	5		JKBARO
O=C(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000034678753	569642539	/nfs/dbraw/zinc/64/25/39/569642539.db2.gz	QSZUJYRLSFXJAY-UHFFFAOYSA-N	1	0	451.473	5.184	50	5		JKBARO
O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@H](C[NH+]2CCC(Cc3ccccc3)CC2)[C@@H](c2ccccc2)C1	ZINC000034697577	569647563	/nfs/dbraw/zinc/64/75/63/569647563.db2.gz	HKASLQJAAIFZSH-LMSSTIIKSA-N	1	0	483.612	5.405	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1	ZINC000034699029	569648148	/nfs/dbraw/zinc/64/81/48/569648148.db2.gz	HDSJAUZSABQDCL-XNMGPUDCSA-N	1	0	489.591	5.748	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1)C(=O)c1ccccc1F	ZINC000034698972	569648313	/nfs/dbraw/zinc/64/83/13/569648313.db2.gz	FCOWCWJXBTZBIY-RPLLCQBOSA-N	1	0	489.591	5.748	50	5		JKBARO
CC(C)CN(C[C@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000034740463	569655274	/nfs/dbraw/zinc/65/52/74/569655274.db2.gz	HXSNRJVTBZZWJU-RCZVLFRGSA-N	1	0	455.574	5.090	50	5		JKBARO
COc1cccc([C@H]2C[N@H+](Cc3ccccc3[N+](=O)[O-])C[C@@H]2CN(C(C)=O)C2CCCCC2)c1	ZINC000034754864	569655674	/nfs/dbraw/zinc/65/56/74/569655674.db2.gz	XCWJSSOEWHBWBO-ZEQKJWHPSA-N	1	0	465.594	5.000	50	5		JKBARO
CCc1cccc2c([C@@H](CC(=O)N(CC[NH+](C)C)Cc3ccccc3)c3cccc([N+](=O)[O-])c3)c[nH]c21	ZINC000035908187	569723725	/nfs/dbraw/zinc/72/37/25/569723725.db2.gz	YRBIFVHBJNRDEX-MHZLTWQESA-N	1	0	498.627	5.751	50	5		JKBARO
CC(C)/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1	ZINC000100037101	569751721	/nfs/dbraw/zinc/75/17/21/569751721.db2.gz	WDQPAMHFFCXSNU-BGABXYSRSA-N	1	0	473.407	7.490	50	5	world	JKBARO
COc1ccc(C(=O)N(c2ccc(C)cc2)C2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1	ZINC000037560020	569795523	/nfs/dbraw/zinc/79/55/23/569795523.db2.gz	ATLLFSCAPWYDNQ-UHFFFAOYSA-N	1	0	459.546	5.223	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@H]1N2C(=O)c1ccccc1Cl	ZINC000239284752	570050062	/nfs/dbraw/zinc/05/00/62/570050062.db2.gz	BZOBYVXHIDEOGX-WXIRGHQISA-N	1	0	476.984	5.720	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1	ZINC000239433466	570052279	/nfs/dbraw/zinc/05/22/79/570052279.db2.gz	XSUSQMRIFFGNSS-AHYRAJCISA-N	1	0	460.529	5.205	50	5		JKBARO
Cc1ccc2c(c1)[C@@H]1C[N@+](C)(Cc3ccc([N+](=O)[O-])cc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1	ZINC000239433468	570052283	/nfs/dbraw/zinc/05/22/83/570052283.db2.gz	XSUSQMRIFFGNSS-NLVXVLGSSA-N	1	0	460.529	5.205	50	5		JKBARO
C[N@+]1(Cc2ccc(-c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)CCc2[nH]c3ccccc3c2C1	ZINC000245246385	570059135	/nfs/dbraw/zinc/05/91/35/570059135.db2.gz	KBRGZSAZDRCZAM-JGCGQSQUSA-N	1	0	466.521	5.496	50	5		JKBARO
CC(C)(C)c1ccc(C[C@H]2CCC[N@+](Cc3ccccc3)(Cc3ccc(C(C)(C)C)cc3)C2)cc1	ZINC000252427906	570080217	/nfs/dbraw/zinc/08/02/17/570080217.db2.gz	JXZGMDYNCUEGNH-BIMVPBQRSA-N	1	0	468.749	8.451	50	5		JKBARO
CC(C)(C)c1ccc(C[C@H]2CCC[N@+](Cc3ccccc3)(Cc3ccc(Br)cc3)C2)cc1	ZINC000252427980	570080243	/nfs/dbraw/zinc/08/02/43/570080243.db2.gz	MNKTXOHGJJAZFB-ZUKKLESISA-N	1	0	491.537	7.916	50	5		JKBARO
C[C@H]1C[N+](Cc2csc(Nc3ccccc3)n2)(Cc2csc(Nc3ccccc3)n2)C[C@H](C)O1	ZINC000253417755	570098796	/nfs/dbraw/zinc/09/87/96/570098796.db2.gz	PKHJRGKDMOIZLS-PMACEKPBSA-N	1	0	492.694	6.411	50	5		JKBARO
C[NH+](C)CCCNc1nn2c(=O)c3c(-c4ccc(Cl)cc4)csc3nc2c2ccccc12	ZINC000001803300	194143198	/nfs/dbraw/zinc/14/31/98/194143198.db2.gz	KVJFSCNNYXVMCP-UHFFFAOYSA-N	1	0	463.994	5.141	50	5		JKBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000001815971	194145410	/nfs/dbraw/zinc/14/54/10/194145410.db2.gz	LGRJPKHZNMLPAF-NTKDMRAZSA-N	1	0	492.680	6.274	50	5	biogenic	JKBARO
CCOc1ccc(NC(=O)c2ccc(NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c([N+](=O)[O-])c2)cc1	ZINC000020677507	195202819	/nfs/dbraw/zinc/20/28/19/195202819.db2.gz	XNBBDGRHBYXABL-RTBURBONSA-N	1	0	454.571	5.026	50	5		JKBARO
CC(C)[N@@H+]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1	ZINC000016837169	519690739	/nfs/dbraw/zinc/69/07/39/519690739.db2.gz	OUANQNPUODYUTE-UHFFFAOYSA-N	1	0	478.599	5.952	50	5		JKBARO
CCCC[NH2+][C@@H](c1sc2nc(C)cc(C)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000012420147	520696604	/nfs/dbraw/zinc/69/66/04/520696604.db2.gz	GTRYXZDJZOWIHS-HSZRJFAPSA-N	1	0	488.613	6.553	50	5		JKBARO
COc1ccc(-c2nc(-c3ccc(F)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC	ZINC000012371359	523184898	/nfs/dbraw/zinc/18/48/98/523184898.db2.gz	ZNFOSZURHQAPSV-UHFFFAOYSA-N	1	0	471.508	5.481	50	5		JKBARO
C[N+]1(C[C@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CCN(c2ccccc2)CC1	ZINC000012494915	525357710	/nfs/dbraw/zinc/35/77/10/525357710.db2.gz	JMJWLJXAKUGFJD-SANMLTNESA-N	1	0	486.463	5.427	50	5		JKBARO
O=[N+]([O-])c1ccc(N(c2ccccc2)C2=CN(Cc3ccccc3)N=C(c3ccccc3)C=[NH+]2)cc1	ZINC000008430907	554584137	/nfs/dbraw/zinc/58/41/37/554584137.db2.gz	AWBDOGXDPYRNGU-UHFFFAOYSA-N	1	0	473.536	6.523	50	5		JKBARO
Cc1cccc2oc3cc(NCCC[N@H+]4CCC[C@@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000008741374	554643689	/nfs/dbraw/zinc/64/36/89/554643689.db2.gz	YMVMKWRGNSCKJJ-GOSISDBHSA-N	1	0	481.596	5.783	50	5		JKBARO
CC[C@@H]1CCCC[N@@H+]1CCCNc1cc2oc3cccc(C)c3[nH]c2c2c(=O)c3ccccc3c(=O)c12	ZINC000008744536	554647777	/nfs/dbraw/zinc/64/77/77/554647777.db2.gz	CIIZMYVFZUJLLF-HXUWFJFHSA-N	1	0	495.623	6.316	50	5		JKBARO
c1ccc(Nc2ccc3nc4cc5c(cc4[n+](-c4ccccc4)c3c2)Oc2ccccc2N5)cc1	ZINC000008781434	554678426	/nfs/dbraw/zinc/67/84/26/554678426.db2.gz	CAUSKPWLMVDVHO-UHFFFAOYSA-O	1	0	453.525	7.258	50	5		JKBARO
C[C@@H]1CCCC[N@@H+]1CCCNc1cc2oc3ccccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12	ZINC000008914622	554807628	/nfs/dbraw/zinc/80/76/28/554807628.db2.gz	PVQJLDHFAFIYFX-GOSISDBHSA-N	1	0	467.569	5.617	50	5		JKBARO
C[N@H+](CCCNc1cc2oc3ccccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12)Cc1ccccc1	ZINC000009009914	554863464	/nfs/dbraw/zinc/86/34/64/554863464.db2.gz	OHUFTQZUEASCDC-UHFFFAOYSA-N	1	0	489.575	5.875	50	5		JKBARO
Cc1ccc2oc3cc(NCC[N@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1	ZINC000009088050	554889919	/nfs/dbraw/zinc/88/99/19/554889919.db2.gz	GDJHXLBWOSHWNR-SFHVURJKSA-N	1	0	467.569	5.393	50	5		JKBARO
Cc1cccc2oc3cc(NCC[N@H+]4CCCC[C@H]4C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12	ZINC000009089885	554890666	/nfs/dbraw/zinc/89/06/66/554890666.db2.gz	RYLXLLGKHYTGFN-GOSISDBHSA-N	1	0	467.569	5.536	50	5		JKBARO
Cc1ccc2[nH]c3c(cc(NCC[N@H+]4CCC[C@H](C)C4)c4c(=O)c5ccccc5c(=O)c34)oc2c1	ZINC000009460962	555228372	/nfs/dbraw/zinc/22/83/72/555228372.db2.gz	IITDOBAEBYTCST-SFHVURJKSA-N	1	0	467.569	5.393	50	5		JKBARO
Cc1cc(NC(=O)C[N@H+](CCc2ccccc2)Cc2ccccc2)nc2c3ccccc3oc(=O)c12	ZINC000009608918	555437029	/nfs/dbraw/zinc/43/70/29/555437029.db2.gz	OAMZVIROHAKBDJ-UHFFFAOYSA-N	1	0	477.564	5.333	50	5		JKBARO
COc1ccccc1Nc1c2cc(NC(=O)n3nc(C)c([N+](=O)[O-])c3C)ccc2[nH+]c2c1CCCC2	ZINC000009777104	555495626	/nfs/dbraw/zinc/49/56/26/555495626.db2.gz	YWVCZHICAWVKAD-UHFFFAOYSA-N	1	0	486.532	5.668	50	5		JKBARO
O=c1c2ccccc2nc2c3ccccc3c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nn12	ZINC000019832379	555505921	/nfs/dbraw/zinc/50/59/21/555505921.db2.gz	DIZXNXSQEHWHDC-UHFFFAOYSA-N	1	0	497.602	5.308	50	5		JKBARO
[NH2+]=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3nc2c1)c1ccc(Cl)cc1	ZINC000019881262	555526649	/nfs/dbraw/zinc/52/66/49/555526649.db2.gz	LGJDFEZGKJJIJE-UHFFFAOYSA-N	1	0	485.374	7.385	50	5		JKBARO
O=[N+]([O-])c1ccc(C2=NN(c3ccc(-c4sc5ccccc5[s+]4)cc3)[C@@H](c3ccccc3)C2)cc1	ZINC000013739144	555606434	/nfs/dbraw/zinc/60/64/34/555606434.db2.gz	LQUJGRXERAXGBC-RUZDIDTESA-N	1	0	494.621	7.133	50	5		JKBARO
COc1ccccc1Nc1c2cc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)ccc2[nH+]c2c1CCCC2	ZINC000020105301	555638672	/nfs/dbraw/zinc/63/86/72/555638672.db2.gz	HOJOLLRDMHVGNV-UHFFFAOYSA-N	1	0	482.540	6.335	50	5		JKBARO
O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H]([NH2+]CCc1c[nH]c2ccccc12)c1ccccc1	ZINC000012549702	556029999	/nfs/dbraw/zinc/02/99/99/556029999.db2.gz	QWEMDPHEGOJSJO-HSZRJFAPSA-N	1	0	493.361	5.351	50	5		JKBARO
O=C(NCC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000062949792	569614975	/nfs/dbraw/zinc/61/49/75/569614975.db2.gz	IEGWNYDPHMEOLG-UHFFFAOYSA-N	1	0	485.971	5.560	50	5		JKBARO
Cc1ccc(N(C(=O)c2cccc(Cl)c2)C2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000034678768	569642525	/nfs/dbraw/zinc/64/25/25/569642525.db2.gz	WWYROLRVNMJISC-UHFFFAOYSA-N	1	0	463.965	5.868	50	5		JKBARO
O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@H](C[NH+]2CCC(Cc3ccccc3)CC2)[C@H](c2ccccc2)C1	ZINC000034697582	569647509	/nfs/dbraw/zinc/64/75/09/569647509.db2.gz	HKASLQJAAIFZSH-YTMVLYRLSA-N	1	0	483.612	5.405	50	5		JKBARO
O=C(c1ccc([N+](=O)[O-])cc1)N1C[C@@H](c2ccccc2)[C@H](C[NH+]2CCC(Cc3ccccc3)CC2)C1	ZINC000034697580	569647549	/nfs/dbraw/zinc/64/75/49/569647549.db2.gz	HKASLQJAAIFZSH-PXJZQJOASA-N	1	0	483.612	5.405	50	5		JKBARO
COc1c2c(cc3c1[C@H](C[C@@H](O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N+](C)(C)CC3)OCO2	ZINC000072332814	569703080	/nfs/dbraw/zinc/70/30/80/569703080.db2.gz	DOTASAVNOLKOGW-BTZRARBUSA-N	1	0	494.696	6.125	50	5	biogenic	JKBARO
CC(C)Cc1ccc([C@@H](C)[C@@H]2c3cc4c(cc3CC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1	ZINC000096568867	569741391	/nfs/dbraw/zinc/74/13/91/569741391.db2.gz	MKXXGKJAMMXVAA-ACSYHNTCSA-N	1	0	472.585	6.425	50	5		JKBARO
CC(C)Cc1ccc([C@H](C)[C@@H]2c3cc4c(cc3CC[N@H+]2Cc2ccc([N+](=O)[O-])cc2)OCO4)cc1	ZINC000096568868	569741438	/nfs/dbraw/zinc/74/14/38/569741438.db2.gz	MKXXGKJAMMXVAA-AFJIDDCJSA-N	1	0	472.585	6.425	50	5		JKBARO
O=C(C[C@@H](c1c[nH]c2ccc([N+](=O)[O-])cc21)c1ccc(Cl)c(Cl)c1)NCC[NH+]1CCCC1	ZINC000037379703	569784702	/nfs/dbraw/zinc/78/47/02/569784702.db2.gz	KYQRLHPRLNMKKE-QGZVFWFLSA-N	1	0	475.376	5.117	50	5		JKBARO
CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1c1cccc(F)c1)C(=O)C(C)C	ZINC000245327033	570065114	/nfs/dbraw/zinc/06/51/14/570065114.db2.gz	HXSNRJVTBZZWJU-DHLKQENFSA-N	1	0	455.574	5.090	50	5		JKBARO
Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3[N+](=O)[O-])C[C@H]2CN(Cc2cccnc2)C(=O)C(C)C)cc1	ZINC000248122046	570074651	/nfs/dbraw/zinc/07/46/51/570074651.db2.gz	YCWQJWMZRUIMCE-SVBPBHIXSA-N	1	0	486.616	5.199	50	5		JKBARO