smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1/C(=N/c2ccc(Oc3ccccc3)cc2)c2ccccc2N1C[NH+]1CCCCC1	ZINC000001066218	568766704	/nfs/dbraw/zinc/76/67/04/568766704.db2.gz	VBBWEQSEMRLRAK-IMVLJIQESA-N	1	2	411.505	5.390	50	30		HKEALO
COc1cc2c(cc1OC)C(Nc1ccc(Br)cc1)=[NH+]C1(CCCC1)C2	ZINC000001438368	568965268	/nfs/dbraw/zinc/96/52/68/568965268.db2.gz	JIZCQADYUUWYKP-UHFFFAOYSA-N	1	2	415.331	5.003	50	30		HKEALO
CCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O	ZINC000001752066	569051945	/nfs/dbraw/zinc/05/19/45/569051945.db2.gz	JESXGLPBPFZVAQ-UHFFFAOYSA-N	1	2	406.357	6.631	50	30		HKEALO
CCCCCCCCCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21	ZINC000001755307	569052008	/nfs/dbraw/zinc/05/20/08/569052008.db2.gz	BOLARCSIPJLZPX-UHFFFAOYSA-N	1	2	415.581	7.258	50	30		HKEALO
CCCCCCCCn1c2ccccc2[nH+]c1NCc1c(O)ccc2ccccc21	ZINC000001821822	568837691	/nfs/dbraw/zinc/83/76/91/568837691.db2.gz	ZEJPIZHGZRYBHE-UHFFFAOYSA-N	1	2	401.554	6.868	50	30		HKEALO
CCCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Cl)cc(Cl)c1O	ZINC000001834174	569056383	/nfs/dbraw/zinc/05/63/83/569056383.db2.gz	ACANJQDGNANEMR-UHFFFAOYSA-N	1	2	420.384	7.021	50	30		HKEALO
Oc1ccc(/[NH+]=C/C=C/c2ccc3c(c2)OCO3)cc1-c1nc2ccccc2s1	ZINC000001879455	557293953	/nfs/dbraw/zinc/29/39/53/557293953.db2.gz	ZFIICEYWTYWDGL-NABLLQKMSA-N	1	2	400.459	5.813	50	30		HKEALO
Cc1ccc2oc(-c3cc(/[NH+]=C/C=C/c4ccc(Cl)cc4Cl)ccc3O)nc2c1	ZINC000001881317	569056908	/nfs/dbraw/zinc/05/69/08/569056908.db2.gz	IQUFJEPPHAIIQJ-QWMUYQDTSA-N	1	2	423.299	7.231	50	30		HKEALO
Brc1ccc(/C=C/C=[NH+]/c2ccc3oc(-c4ccccc4)nc3c2)cc1	ZINC000001882887	569056875	/nfs/dbraw/zinc/05/68/75/569056875.db2.gz	DQNMWKBNVGXGTN-BAQHSMLZSA-N	1	2	403.279	6.673	50	30		HKEALO
Fc1cccc(-c2nc3cc(/[NH+]=C/C=C/c4ccc(Br)cc4)ccc3o2)c1	ZINC000001884855	569056965	/nfs/dbraw/zinc/05/69/65/569056965.db2.gz	FAKWBSZOAXLBFZ-JRUCXRJDSA-N	1	2	421.269	6.812	50	30		HKEALO
CCc1ccc2oc(-c3cc(/[NH+]=C/C=C/c4ccc([N+](=O)[O-])cc4)ccc3O)nc2c1	ZINC000001885578	569056943	/nfs/dbraw/zinc/05/69/43/569056943.db2.gz	YUWCHHJJFHLLBT-DFJXIDDLSA-N	1	2	413.433	6.087	50	30		HKEALO
Cc1cc2nc(-c3cc(/[NH+]=C/C=C/c4ccc([N+](=O)[O-])cc4)ccc3O)oc2c(C)c1	ZINC000001885598	569056948	/nfs/dbraw/zinc/05/69/48/569056948.db2.gz	DDXPXODHFJKMDQ-UMKNWRDPSA-N	1	2	413.433	6.141	50	30		HKEALO
CCCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O	ZINC000001902472	569057395	/nfs/dbraw/zinc/05/73/95/569057395.db2.gz	QKSMULQWSTYCKG-UHFFFAOYSA-N	1	2	416.363	6.087	50	30		HKEALO
Oc1ccc(/[NH+]=C/C=C/c2cccc(Br)c2)cc1-c1nc2ccccc2o1	ZINC000001922364	569059654	/nfs/dbraw/zinc/05/96/54/569059654.db2.gz	AUWZZTGFLUVHSF-UAZDYKOFSA-N	1	2	419.278	6.379	50	30		HKEALO
Fc1cccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)c1	ZINC000001922410	569059630	/nfs/dbraw/zinc/05/96/30/569059630.db2.gz	RILVYEOPFIYBDY-PFITVWDTSA-N	1	2	421.269	6.812	50	30		HKEALO
Cc1cccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)c1	ZINC000001922459	569059638	/nfs/dbraw/zinc/05/96/38/569059638.db2.gz	VJFQRIUSNRTOQI-CGKKIJBTSA-N	1	2	417.306	6.981	50	30		HKEALO
Brc1cccc(/C=C/C=[NH+]/c2cccc(-c3nc4ccccc4o3)c2)c1	ZINC000001922485	569059617	/nfs/dbraw/zinc/05/96/17/569059617.db2.gz	LWHCEAVWTOIXBF-GHRZAKMRSA-N	1	2	403.279	6.673	50	30		HKEALO
Fc1ccc(-c2nc3cc(/[NH+]=C/C=C/c4cccc(Br)c4)ccc3o2)cc1	ZINC000001922494	569059607	/nfs/dbraw/zinc/05/96/07/569059607.db2.gz	OVXUEMFGEKCHAO-FGZXAJGVSA-N	1	2	421.269	6.812	50	30		HKEALO
Cc1ccc2oc(-c3cccc(/[NH+]=C/C=C/c4cccc(Br)c4)c3)nc2c1	ZINC000001922534	569059642	/nfs/dbraw/zinc/05/96/42/569059642.db2.gz	VQDUARHOHZOMJQ-MLZQUUFASA-N	1	2	417.306	6.981	50	30		HKEALO
CC(C)(C)c1ccc(-c2nc3cc(/[NH+]=C/C=C/c4ccc5c(c4)OCO5)ccc3o2)cc1	ZINC000001924065	557296892	/nfs/dbraw/zinc/29/68/92/557296892.db2.gz	VNDYLDBDHQIQJO-HBWCYYAZSA-N	1	2	424.500	6.937	50	30		HKEALO
O=C(Nc1ccc(/[NH+]=C/C=C/c2cccc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1	ZINC000001946540	569059894	/nfs/dbraw/zinc/05/98/94/569059894.db2.gz	UQYPKBYVCXWCGM-HRLJDNPUSA-N	1	2	405.841	5.916	50	30		HKEALO
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/[NH+]=C/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000002053513	557301991	/nfs/dbraw/zinc/30/19/91/557301991.db2.gz	AZQYFRXPXGIPQK-JRUCXRJDSA-N	1	2	417.852	6.781	50	30		HKEALO
COc1ccc(/C=[NH+]/CC[C@@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1OC	ZINC000002101152	569281397	/nfs/dbraw/zinc/28/13/97/569281397.db2.gz	CIMBWRCZKFKGHE-AUEUWSLNSA-N	1	2	403.478	5.074	50	30	biogenic	HKEALO
COc1ccc(/C=[NH+]/CC[C@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1OC	ZINC000002101156	569281409	/nfs/dbraw/zinc/28/14/09/569281409.db2.gz	CIMBWRCZKFKGHE-QZLJHNFXSA-N	1	2	403.478	5.074	50	30	biogenic	HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@@H]3[C@H](c3ccc(O)cc3)C=C(c3ccccc3)N4C2=C1	ZINC000002124297	569285793	/nfs/dbraw/zinc/28/57/93/569285793.db2.gz	KJRKWYATUZJVOU-OBTVHEKISA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@H]3[C@H](c3ccc(O)cc3)C=C(c3ccccc3)N4C2=C1	ZINC000002124299	569285893	/nfs/dbraw/zinc/28/58/93/569285893.db2.gz	KJRKWYATUZJVOU-WCYRKSIYSA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@@H]3[C@@H](c3ccc(O)cc3)C=C(c3ccccc3)N4C2=C1	ZINC000002124301	569285783	/nfs/dbraw/zinc/28/57/83/569285783.db2.gz	KJRKWYATUZJVOU-NOTUOJBMSA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@H]3[C@@H](c3ccc(O)cc3)C=C(c3ccccc3)N4C2=C1	ZINC000002124303	569285778	/nfs/dbraw/zinc/28/57/78/569285778.db2.gz	KJRKWYATUZJVOU-KHVXQDHOSA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
C=CCSC1=[NH+][C@@H](c2ccccc2Cl)C=C(c2ccc(Br)cc2)N1	ZINC000002192736	569293887	/nfs/dbraw/zinc/29/38/87/569293887.db2.gz	DYCJYXQYMAPWSQ-GOSISDBHSA-N	1	2	419.775	6.063	50	30		HKEALO
C=CCSC1=[NH+][C@H](c2ccccc2Cl)C=C(c2ccc(Br)cc2)N1	ZINC000002192737	569293923	/nfs/dbraw/zinc/29/39/23/569293923.db2.gz	DYCJYXQYMAPWSQ-SFHVURJKSA-N	1	2	419.775	6.063	50	30		HKEALO
C(=C/c1ccccc1)\C=N\c1ccc(-c2ccc(/[NH+]=C/C=C/c3ccccc3)cc2)cc1	ZINC000002252003	569324003	/nfs/dbraw/zinc/32/40/03/569324003.db2.gz	BKBAIJQCUFJKKU-GXTDLMGOSA-N	1	2	412.536	8.185	50	30		HKEALO
COc1ccc(C(=[NH+]Cc2ccc(Br)cc2)c2ccc(OC)cc2)cc1	ZINC000002270629	569326565	/nfs/dbraw/zinc/32/65/65/569326565.db2.gz	ZMMQAZODUJEKQR-UHFFFAOYSA-N	1	2	410.311	5.504	50	30		HKEALO
Brc1ccc(/C=C/C=[NH+]/c2ccc(-c3nc4ccccc4s3)cc2)cc1	ZINC000002756739	568806709	/nfs/dbraw/zinc/80/67/09/568806709.db2.gz	MBBCYQAWZZFWON-LPFIIVPBSA-N	1	2	419.347	7.142	50	30		HKEALO
Brc1ccc(/C=C/C=[NH+]/c2cccc(-c3nc4ccccc4o3)c2)cc1	ZINC000002756743	557758172	/nfs/dbraw/zinc/75/81/72/557758172.db2.gz	FTJNKMIPBWPXJL-BAQHSMLZSA-N	1	2	403.279	6.673	50	30		HKEALO
Oc1ccc(/[NH+]=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2o1	ZINC000002756747	557758238	/nfs/dbraw/zinc/75/82/38/557758238.db2.gz	XAUSYZSCEAXHLO-CGIFWJFOSA-N	1	2	419.278	6.379	50	30		HKEALO
Oc1ccc(/[NH+]=C/C=C/c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2o1	ZINC000002756849	557758165	/nfs/dbraw/zinc/75/81/65/557758165.db2.gz	ZNBUUOWBPBUOOA-UMKNWRDPSA-N	1	2	409.272	6.923	50	30		HKEALO
C=CCOc1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1	ZINC000002868345	568509216	/nfs/dbraw/zinc/50/92/16/568509216.db2.gz	YBQZNPWDYHDXNP-QFIPXVFZSA-N	1	2	417.896	5.755	50	30		HKEALO
C=CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1	ZINC000002868346	568509385	/nfs/dbraw/zinc/50/93/85/568509385.db2.gz	YBQZNPWDYHDXNP-JOCHJYFZSA-N	1	2	417.896	5.755	50	30		HKEALO
Fc1ccccc1-c1nc2cc(/[NH+]=C/C=C/c3cccc(Br)c3)ccc2o1	ZINC000002893058	557770478	/nfs/dbraw/zinc/77/04/78/557770478.db2.gz	XMFAPUAFYAJUJQ-MLZQUUFASA-N	1	2	421.269	6.812	50	30		HKEALO
O=[N+]([O-])c1cccc(/C=C/C=[NH+]/c2ccc(O)c(-c3nc4ccccc4s3)c2)c1	ZINC000003025694	557782329	/nfs/dbraw/zinc/78/23/29/557782329.db2.gz	FVXQYYOPOFCDSO-KUZNRIHWSA-N	1	2	401.447	5.993	50	30		HKEALO
CCCCN(CC)c1ccc(/C=[NH+]/NC(=S)Nc2ccc(F)c(Cl)c2)cc1	ZINC000003050303	568849940	/nfs/dbraw/zinc/84/99/40/568849940.db2.gz	PVLDSYYUUDRIJB-OEAKJJBVSA-N	1	2	406.958	5.426	50	30		HKEALO
CCCN1CCCc2cc(/C=[NH+]/NC(=S)Nc3cccc(Cl)c3C)ccc21	ZINC000003050726	568850897	/nfs/dbraw/zinc/85/08/97/568850897.db2.gz	KRJQMVHLCWIWNR-OEAKJJBVSA-N	1	2	400.979	5.132	50	30		HKEALO
CCCN1CCCc2cc(/C=[NH+]/NC(=S)Nc3ccc(C)cc3Cl)ccc21	ZINC000003051630	568851275	/nfs/dbraw/zinc/85/12/75/568851275.db2.gz	HCFNFAIBUPOIHG-OEAKJJBVSA-N	1	2	400.979	5.132	50	30		HKEALO
FC(F)(F)c1ccc(C(=[NH+]Cc2ccccc2)c2ccc(C(F)(F)F)cc2)cc1	ZINC000003066035	568853438	/nfs/dbraw/zinc/85/34/38/568853438.db2.gz	KEILFXINJZFQMW-UHFFFAOYSA-N	1	2	407.357	6.762	50	30		HKEALO
O=C(Nc1cccc(/[NH+]=C/C=C/c2ccc([N+](=O)[O-])cc2)c1)c1ccccc1Cl	ZINC000003139294	560724932	/nfs/dbraw/zinc/72/49/32/560724932.db2.gz	MYIAPABUDPGGHK-BAQHSMLZSA-N	1	2	405.841	5.916	50	30		HKEALO
Cc1onc(-c2c(Cl)cccc2Cl)c1/C(=[NH+]/c1ccccc1)N1CCCC1	ZINC000003170074	557452505	/nfs/dbraw/zinc/45/25/05/557452505.db2.gz	FQTDWVUJNUOYGX-FLFQWRMESA-N	1	2	400.309	6.131	50	30		HKEALO
O=[N+]([O-])c1cccc(/C=C/C=[NH+]/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1	ZINC000003206069	568846150	/nfs/dbraw/zinc/84/61/50/568846150.db2.gz	PYLOKYZYQQZXRO-KMNHIJHVSA-N	1	2	403.825	6.472	50	30		HKEALO
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/[NH+]=C/C=C/c1cccc([N+](=O)[O-])c1	ZINC000003211242	568846654	/nfs/dbraw/zinc/84/66/54/568846654.db2.gz	UVKWCHQFRYCHNZ-PFITVWDTSA-N	1	2	417.852	6.781	50	30		HKEALO
N#Cc1c(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)sc2c1CCCC2	ZINC000003321013	560592390	/nfs/dbraw/zinc/59/23/90/560592390.db2.gz	IFPUFBXEDRXQOY-UHFFFAOYSA-N	1	2	415.562	5.139	50	30		HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@@H]3[C@H](c3ccccc3)C=C(c3ccc(O)cc3)N4C2=C1	ZINC000004025712	568877963	/nfs/dbraw/zinc/87/79/63/568877963.db2.gz	SNOJHUGTPWMMOU-OBTVHEKISA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@@H]3[C@@H](c3ccccc3)C=C(c3ccc(O)cc3)N4C2=C1	ZINC000004025713	568877975	/nfs/dbraw/zinc/87/79/75/568877975.db2.gz	SNOJHUGTPWMMOU-NOTUOJBMSA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
C/C(=[NH+]/OCc1c(Cl)cccc1Cl)c1cccc(N2Cc3ccccc3C2)c1	ZINC000004051072	568880514	/nfs/dbraw/zinc/88/05/14/568880514.db2.gz	ROHKZLGVFRPRIG-QQXSKIMKSA-N	1	2	411.332	6.454	50	30		HKEALO
C/C(=[NH+]/OCc1ccc(C(F)(F)F)cc1)c1cccc(N2Cc3ccccc3C2)c1	ZINC000004051081	568880599	/nfs/dbraw/zinc/88/05/99/568880599.db2.gz	SQNCFVGJRYHQCD-QRQIAZFYSA-N	1	2	410.439	6.166	50	30		HKEALO
C/C(=[NH+]/OCc1cccc(C(F)(F)F)c1)c1cccc(N2Cc3ccccc3C2)c1	ZINC000004051083	568880593	/nfs/dbraw/zinc/88/05/93/568880593.db2.gz	DGYNESCKURYOLT-QRQIAZFYSA-N	1	2	410.439	6.166	50	30		HKEALO
Cc1ccc(O)c(/C=[NH+]/C[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1	ZINC000004073744	568937897	/nfs/dbraw/zinc/93/78/97/568937897.db2.gz	RHCQKTVYOJLSRN-VMQYQATMSA-N	1	2	423.641	6.283	50	30	biogenic	HKEALO
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=C[NH2+]Nc1cc(Cl)ccc1Cl	ZINC000004112699	568944192	/nfs/dbraw/zinc/94/41/92/568944192.db2.gz	JDQAKPAKCSWSHU-YSURURNPSA-N	1	2	410.264	5.126	50	30		HKEALO
Clc1ccc(/[NH+]=C(/c2ccccc2)N(c2ccccc2)c2ccc(Cl)cc2)cc1	ZINC000004114007	557515198	/nfs/dbraw/zinc/51/51/98/557515198.db2.gz	WZJWLCYVLREZNK-FVDSYPCUSA-N	1	2	417.339	7.910	50	30		HKEALO
CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1	ZINC000004180667	568949172	/nfs/dbraw/zinc/94/91/72/568949172.db2.gz	WRLJFFYKDXDRER-WSDLNYQXSA-N	1	2	413.478	5.067	50	30		HKEALO
CN(C)c1ccc(C=[NH+]Nc2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1	ZINC000004363969	557546993	/nfs/dbraw/zinc/54/69/93/557546993.db2.gz	FFVFIBNZNRXFRN-LIMNOBDPSA-N	1	2	410.654	6.178	50	30		HKEALO
C[C@H](Oc1ccc(Cl)cc1Cl)C(=[NH2+])NOC(=O)c1ccc(C(C)(C)C)cc1	ZINC000004391738	557551151	/nfs/dbraw/zinc/55/11/51/557551151.db2.gz	UTPGQECEXLLWRA-LBPRGKRZSA-N	1	2	409.313	5.187	50	30		HKEALO
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=[NH2+])NOC(=O)c1ccc(C(C)(C)C)cc1	ZINC000004391739	557551144	/nfs/dbraw/zinc/55/11/44/557551144.db2.gz	UTPGQECEXLLWRA-GFCCVEGCSA-N	1	2	409.313	5.187	50	30		HKEALO
C[N@@H+]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1	ZINC000004555381	558724393	/nfs/dbraw/zinc/72/43/93/558724393.db2.gz	YHOCQKFJGXAPCC-ZMOGYAJESA-N	1	2	409.942	5.392	50	30		HKEALO
C[N@H+]1CCc2c(sc(/N=C/c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1	ZINC000004555381	558724396	/nfs/dbraw/zinc/72/43/96/558724396.db2.gz	YHOCQKFJGXAPCC-ZMOGYAJESA-N	1	2	409.942	5.392	50	30		HKEALO
Oc1c(C=[NH+]Nc2c(Cl)cc(Cl)cc2Cl)cc2c3c1CCCN3CCC2	ZINC000004587455	558786015	/nfs/dbraw/zinc/78/60/15/558786015.db2.gz	XMSPLKOZEILZPL-AUEPDCJTSA-N	1	2	410.732	5.497	50	30		HKEALO
Cc1cc2nc(-c3cc(/[NH+]=C/C=C/c4ccc([N+](=O)[O-])cc4)ccc3O)oc2cc1C	ZINC000004670586	568933990	/nfs/dbraw/zinc/93/39/90/568933990.db2.gz	KJSYVOQYFBNDMN-UMKNWRDPSA-N	1	2	413.433	6.141	50	30		HKEALO
CC(C)(C)c1ccc(-c2nc3cc(/[NH+]=C/C=C/c4ccc(Cl)cc4)ccc3o2)cc1	ZINC000004673229	558885156	/nfs/dbraw/zinc/88/51/56/558885156.db2.gz	XTLYEFXEHBLQFA-DDYNLCSXSA-N	1	2	414.936	7.861	50	30		HKEALO
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)[NH+]=C(Nc1nc3ccccc3s1)N2	ZINC000004740164	557590481	/nfs/dbraw/zinc/59/04/81/557590481.db2.gz	VIVQOCKVKJWGDW-LJQANCHMSA-N	1	2	408.914	5.069	50	30		HKEALO
O=C1CCCC2=C1[C@H](c1ccccc1Cl)[NH+]=C(Nc1nc3ccccc3s1)N2	ZINC000004740165	557590494	/nfs/dbraw/zinc/59/04/94/557590494.db2.gz	VIVQOCKVKJWGDW-IBGZPJMESA-N	1	2	408.914	5.069	50	30		HKEALO
CCN(CC)c1ccc(C=[NH+]Nc2nc(-c3ccccc3C)nc3ccccc32)cc1	ZINC000004812170	559069430	/nfs/dbraw/zinc/06/94/30/559069430.db2.gz	HSSRQQCNLGVGRS-OVVQPSECSA-N	1	2	409.537	5.897	50	30		HKEALO
CCN1C(=S)SC(=O)C1=C1C=C(C)[NH+](CCc2ccc(Cl)cc2)C(C)=C1	ZINC000004948931	559214753	/nfs/dbraw/zinc/21/47/53/559214753.db2.gz	KNKOWXCMEQQNCF-UHFFFAOYSA-N	1	2	404.988	5.140	50	30		HKEALO
Cc1c(C#N)c2nc3ccccc3n2c(Nc2ccc([NH+](C)C)cc2)c1CCC(C)C	ZINC000004980615	559223834	/nfs/dbraw/zinc/22/38/34/559223834.db2.gz	MNFHVUMTEPKCBF-UHFFFAOYSA-N	1	2	411.553	6.066	50	30		HKEALO
C=CCOc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1OC	ZINC000005049906	568964826	/nfs/dbraw/zinc/96/48/26/568964826.db2.gz	BGAFVCMOLWPKDA-QHCPKHFHSA-N	1	2	413.477	5.110	50	30		HKEALO
C=CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1OC	ZINC000005049907	568964789	/nfs/dbraw/zinc/96/47/89/568964789.db2.gz	BGAFVCMOLWPKDA-HSZRJFAPSA-N	1	2	413.477	5.110	50	30		HKEALO
O=C(O/C(NC1CCCCC1)=[NH+]/C1CCCCC1)c1ccc(-c2ccccc2)cc1	ZINC000005165602	559281338	/nfs/dbraw/zinc/28/13/38/559281338.db2.gz	YHVDAPIYKKDRDF-UHFFFAOYSA-N	1	2	404.554	6.121	50	30		HKEALO
CCC(C)(C)[C@@H]1CCc2sc3ncnc(N[NH+]=Cc4ccc(N(C)C)cc4)c3c2C1	ZINC000005501425	557658374	/nfs/dbraw/zinc/65/83/74/557658374.db2.gz	ALISKABBZUSMCN-HDFIIFABSA-N	1	2	421.614	5.744	50	30		HKEALO
CCC(C)(C)[C@H]1CCc2sc3ncnc(N[NH+]=Cc4ccc(N(C)C)cc4)c3c2C1	ZINC000005501495	557658612	/nfs/dbraw/zinc/65/86/12/557658612.db2.gz	ALISKABBZUSMCN-MAFAOTQISA-N	1	2	421.614	5.744	50	30		HKEALO
Cc1cc2nc(-c3cc(/[NH+]=C/C=C/c4cccc([N+](=O)[O-])c4)ccc3O)oc2cc1C	ZINC000005541727	560607299	/nfs/dbraw/zinc/60/72/99/560607299.db2.gz	AKAYUEOHTHEVSO-RQPDZZTRSA-N	1	2	413.433	6.141	50	30		HKEALO
CN(C)c1ccc(C=[NH+]Nc2ncnc3scc(-c4ccc(Cl)cc4)c32)cc1	ZINC000005611180	557665139	/nfs/dbraw/zinc/66/51/39/557665139.db2.gz	LHDPLYGZQZZWBE-OPEKNORGSA-N	1	2	407.930	5.524	50	30		HKEALO
Cc1ccc(NC(=NC2CCCC2)C(Nc2ccc(C)cc2)=[NH+]C2CCCC2)cc1	ZINC000005784013	557674192	/nfs/dbraw/zinc/67/41/92/557674192.db2.gz	RNTXSOMWRPLYSJ-UHFFFAOYSA-N	1	2	402.586	6.510	50	30		HKEALO
Cc1cccc([C@H]2[NH+]=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1	ZINC000005901031	557679916	/nfs/dbraw/zinc/67/99/16/557679916.db2.gz	UPCCRSRCZLSWML-OAQYLSRUSA-N	1	2	416.550	5.360	50	30		HKEALO
Cc1cccc([C@@H]2[NH+]=C(Nc3nc4ccccc4s3)NC3=C2C(=O)CC(C)(C)C3)c1	ZINC000005901034	557679895	/nfs/dbraw/zinc/67/98/95/557679895.db2.gz	UPCCRSRCZLSWML-NRFANRHFSA-N	1	2	416.550	5.360	50	30		HKEALO
C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(C)cc1	ZINC000006690188	569089554	/nfs/dbraw/zinc/08/95/54/569089554.db2.gz	COKCHQLWMPOJAN-UHFFFAOYSA-N	1	2	414.336	5.375	50	30		HKEALO
C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(C)cc1	ZINC000006723742	569100553	/nfs/dbraw/zinc/10/05/53/569100553.db2.gz	XVEVEGHQLQJDEM-UHFFFAOYSA-N	1	2	414.336	5.375	50	30		HKEALO
C=CCn1c2ccccc2[nH+]c1NCc1cn(-c2ccccc2)nc1-c1cccs1	ZINC000006752546	569110371	/nfs/dbraw/zinc/11/03/71/569110371.db2.gz	RVMFYKCRVKDZIN-UHFFFAOYSA-N	1	2	411.534	5.749	50	30		HKEALO
COc1cc(C=CC(=O)c2ccc(NC3=[NH+]CCCS3)cc2)ccc1OC(F)F	ZINC000007587239	560635707	/nfs/dbraw/zinc/63/57/07/560635707.db2.gz	HJFOIUSJSKNRLC-YCRREMRBSA-N	1	2	418.465	5.098	50	30		HKEALO
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=C[NH2+]Nc1ccc(Cl)c(Cl)c1	ZINC000008078375	568972991	/nfs/dbraw/zinc/97/29/91/568972991.db2.gz	NXXIJSROJJQCMQ-YSURURNPSA-N	1	2	410.264	5.126	50	30		HKEALO
C(/C=C\c1ccc2c(c1)OCO2)=[NH+]\c1ccc2oc(-c3cccc4ccccc43)nc2c1	ZINC000008448789	557790472	/nfs/dbraw/zinc/79/04/72/557790472.db2.gz	CDRVNFMUYQNZHE-SPKXURJASA-N	1	2	418.452	6.792	50	30		HKEALO
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccc(Cl)s1	ZINC000008473866	571053151	/nfs/dbraw/zinc/05/31/51/571053151.db2.gz	MRYCHEFOUWWUBX-LBPRGKRZSA-N	1	2	407.992	5.063	50	30		HKEALO
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccc(Cl)s1	ZINC000008473866	571053154	/nfs/dbraw/zinc/05/31/54/571053154.db2.gz	MRYCHEFOUWWUBX-LBPRGKRZSA-N	1	2	407.992	5.063	50	30		HKEALO
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@H+](C)Cc1ccc(Cl)s1	ZINC000008473868	571053138	/nfs/dbraw/zinc/05/31/38/571053138.db2.gz	MRYCHEFOUWWUBX-GFCCVEGCSA-N	1	2	407.992	5.063	50	30		HKEALO
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[N@@H+](C)Cc1ccc(Cl)s1	ZINC000008473868	571053143	/nfs/dbraw/zinc/05/31/43/571053143.db2.gz	MRYCHEFOUWWUBX-GFCCVEGCSA-N	1	2	407.992	5.063	50	30		HKEALO
CCOP(=O)([NH+]=C(N[C@H](C)c1ccccc1)N[C@H](C)c1ccccc1)OCC	ZINC000008656238	571098875	/nfs/dbraw/zinc/09/88/75/571098875.db2.gz	RWGSNFKLDMHYDQ-QZTJIDSGSA-N	1	2	403.463	5.225	50	30		HKEALO
O=C1c2ccc(O)c(C[NH+]3CCCCC3)c2O/C1=C\c1ccc(Cl)cc1Cl	ZINC000008823636	571121628	/nfs/dbraw/zinc/12/16/28/571121628.db2.gz	LGPDWRIMQWEPRA-GRSHGNNSSA-N	1	2	404.293	5.301	50	30		HKEALO
CCOc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)cc1	ZINC000008823659	571121639	/nfs/dbraw/zinc/12/16/39/571121639.db2.gz	ZGQURSZWSMQRSJ-CFRMEGHHSA-N	1	2	423.553	5.521	50	30		HKEALO
CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+](CC(C)C)CC(C)C)C1=O	ZINC000008823660	571121748	/nfs/dbraw/zinc/12/17/48/571121748.db2.gz	YIIBVRURVMEOPF-CFRMEGHHSA-N	1	2	423.553	5.521	50	30		HKEALO
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1ccc(F)cc1	ZINC000009012574	557819092	/nfs/dbraw/zinc/81/90/92/557819092.db2.gz	LNPJCXGMBYQGRY-FQEVSTJZSA-N	1	2	420.513	5.191	50	30		HKEALO
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1ccccc1	ZINC000009087577	557822371	/nfs/dbraw/zinc/82/23/71/557822371.db2.gz	YMIREIBPQIBICZ-FQEVSTJZSA-N	1	2	402.523	5.052	50	30		HKEALO
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@@H]2c1ccccc1	ZINC000009087578	557822326	/nfs/dbraw/zinc/82/23/26/557822326.db2.gz	YMIREIBPQIBICZ-HXUWFJFHSA-N	1	2	402.523	5.052	50	30		HKEALO
C[C@@H](c1nnc(SCc2ccc(C#N)cc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1	ZINC000009396361	571254666	/nfs/dbraw/zinc/25/46/66/571254666.db2.gz	CIGVFQFTQXLVOA-KRWDZBQOSA-N	1	2	421.545	5.117	50	30		HKEALO
C[C@H](c1nnc(SCc2ccc(C#N)cc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1	ZINC000009396362	571254636	/nfs/dbraw/zinc/25/46/36/571254636.db2.gz	CIGVFQFTQXLVOA-QGZVFWFLSA-N	1	2	421.545	5.117	50	30		HKEALO
O=C1c2ccc(O)c(C[NH+]3CCCCCC3)c2O/C1=C\c1c(F)cccc1Cl	ZINC000009484833	571262251	/nfs/dbraw/zinc/26/22/51/571262251.db2.gz	XGFCVJGPZUSIRA-NDENLUEZSA-N	1	2	401.865	5.177	50	30		HKEALO
CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@H+](C)Cc2ccccc2)C1=O	ZINC000009575325	571269584	/nfs/dbraw/zinc/26/95/84/571269584.db2.gz	RPGXWUYYCREGBW-IWIPYMOSSA-N	1	2	415.489	5.039	50	30		HKEALO
CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2C[N@@H+](C)Cc2ccccc2)C1=O	ZINC000009575325	571269585	/nfs/dbraw/zinc/26/95/85/571269585.db2.gz	RPGXWUYYCREGBW-IWIPYMOSSA-N	1	2	415.489	5.039	50	30		HKEALO
C[C@@H](c1nnc(SCc2ccccc2C#N)n1-c1ccc(F)cc1)[NH+]1CCCCC1	ZINC000011416247	559073907	/nfs/dbraw/zinc/07/39/07/559073907.db2.gz	YAKKXWBGGAERBK-KRWDZBQOSA-N	1	2	421.545	5.117	50	30		HKEALO
C[C@H](c1nnc(SCc2ccccc2C#N)n1-c1ccc(F)cc1)[NH+]1CCCCC1	ZINC000011416248	559073845	/nfs/dbraw/zinc/07/38/45/559073845.db2.gz	YAKKXWBGGAERBK-QGZVFWFLSA-N	1	2	421.545	5.117	50	30		HKEALO
C[C@@H](c1nnc(SCc2cccc(C#N)c2)n1-c1ccc(F)cc1)[NH+]1CCCCC1	ZINC000011416315	559073869	/nfs/dbraw/zinc/07/38/69/559073869.db2.gz	DLRIWRZCBPAKLP-KRWDZBQOSA-N	1	2	421.545	5.117	50	30		HKEALO
C[C@H](c1nnc(SCc2cccc(C#N)c2)n1-c1ccc(F)cc1)[NH+]1CCCCC1	ZINC000011416316	559073891	/nfs/dbraw/zinc/07/38/91/559073891.db2.gz	DLRIWRZCBPAKLP-QGZVFWFLSA-N	1	2	421.545	5.117	50	30		HKEALO
[NH2+]=C(NOC(=O)Nc1cccc(Cl)c1)c1ccc(Oc2ccc(Cl)cc2)nc1	ZINC000012369859	558389306	/nfs/dbraw/zinc/38/93/06/558389306.db2.gz	VMNWMKFYJYYUBL-UHFFFAOYSA-N	1	2	417.252	5.050	50	30		HKEALO
N#Cc1cc2c(nc1SCc1ccc(F)c(F)c1)CC[N@@H+](Cc1ccccc1)C2	ZINC000012376427	569400562	/nfs/dbraw/zinc/40/05/62/569400562.db2.gz	OTEMDNOFADTRFY-UHFFFAOYSA-N	1	2	407.489	5.082	50	30		HKEALO
N#Cc1cc2c(nc1SCc1ccc(F)c(F)c1)CC[N@H+](Cc1ccccc1)C2	ZINC000012376427	569400563	/nfs/dbraw/zinc/40/05/63/569400563.db2.gz	OTEMDNOFADTRFY-UHFFFAOYSA-N	1	2	407.489	5.082	50	30		HKEALO
O=C1/C(=N\c2ccc(Oc3ccccc3)cc2)c2ccccc2N1C[NH+]1CCCCC1	ZINC000012376802	568545614	/nfs/dbraw/zinc/54/56/14/568545614.db2.gz	VBBWEQSEMRLRAK-RFBIWTDZSA-N	1	2	411.505	5.390	50	30		HKEALO
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-n2cc[nH+]c2)cc1	ZINC000012601136	568870035	/nfs/dbraw/zinc/87/00/35/568870035.db2.gz	AAHCVWYDLXKEFF-UHFFFAOYSA-N	1	2	416.521	5.273	50	30		HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@H]3[C@H](c3ccccc3)C=C(c3ccc(O)cc3)N4C2=C1	ZINC000012655584	526960360	/nfs/dbraw/zinc/96/03/60/526960360.db2.gz	SNOJHUGTPWMMOU-WCYRKSIYSA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
O=C1C=CC2=[NH+][C@]34CCCC[C@H]3[C@@H](c3ccccc3)C=C(c3ccc(O)cc3)N4C2=C1	ZINC000012655589	569402415	/nfs/dbraw/zinc/40/24/15/569402415.db2.gz	SNOJHUGTPWMMOU-KHVXQDHOSA-N	1	2	408.501	5.196	50	30	biogenic	HKEALO
C=CCn1c(-c2ccccc2)nn(C[N@H+]2CCC[C@H]2c2ccc(OC)cc2)c1=S	ZINC000012745005	568931074	/nfs/dbraw/zinc/93/10/74/568931074.db2.gz	ZFNYYBXUULAGSZ-NRFANRHFSA-N	1	2	406.555	5.070	50	30		HKEALO
C=CCn1c(-c2ccccc2)nn(C[N@@H+]2CCC[C@H]2c2ccc(OC)cc2)c1=S	ZINC000012745005	568931075	/nfs/dbraw/zinc/93/10/75/568931075.db2.gz	ZFNYYBXUULAGSZ-NRFANRHFSA-N	1	2	406.555	5.070	50	30		HKEALO
C=CCn1c(-c2ccccc2)nn(C[N@H+]2CCC[C@@H]2c2ccc(OC)cc2)c1=S	ZINC000012745008	568931057	/nfs/dbraw/zinc/93/10/57/568931057.db2.gz	ZFNYYBXUULAGSZ-OAQYLSRUSA-N	1	2	406.555	5.070	50	30		HKEALO
C=CCn1c(-c2ccccc2)nn(C[N@@H+]2CCC[C@@H]2c2ccc(OC)cc2)c1=S	ZINC000012745008	568931058	/nfs/dbraw/zinc/93/10/58/568931058.db2.gz	ZFNYYBXUULAGSZ-OAQYLSRUSA-N	1	2	406.555	5.070	50	30		HKEALO
Cc1ccc(O)c(/C=[NH+]/C[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)c1	ZINC000012866613	569404319	/nfs/dbraw/zinc/40/43/19/569404319.db2.gz	RHCQKTVYOJLSRN-HPSLKSCPSA-N	1	2	423.641	6.283	50	30	biogenic	HKEALO
CCc1cc(SCc2cn3cc(Cl)ccc3[nH+]2)n2c3ccccc3nc2c1C#N	ZINC000013098417	569409064	/nfs/dbraw/zinc/40/90/64/569409064.db2.gz	QTRGYKMOQZNPLI-UHFFFAOYSA-N	1	2	417.925	5.515	50	30		HKEALO
CCOP(=O)([NH+]=C(N[C@H](C)c1ccccc1)N[C@@H](C)c1ccccc1)OCC	ZINC000013136373	569211492	/nfs/dbraw/zinc/21/14/92/569211492.db2.gz	RWGSNFKLDMHYDQ-HDICACEKSA-N	1	2	403.463	5.225	50	30		HKEALO
Cc1cc(O)c(C[N@H+]2C[C@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000013654049	558851146	/nfs/dbraw/zinc/85/11/46/558851146.db2.gz	YUNMJVNLVISFQA-IHBCXDABSA-N	1	2	417.505	5.541	50	30		HKEALO
Cc1cc(O)c(C[N@@H+]2C[C@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000013654049	558851150	/nfs/dbraw/zinc/85/11/50/558851150.db2.gz	YUNMJVNLVISFQA-IHBCXDABSA-N	1	2	417.505	5.541	50	30		HKEALO
CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Cl)O2)CC(C)C	ZINC000013654091	558558303	/nfs/dbraw/zinc/55/83/03/558558303.db2.gz	QBECAIXPMOKKLY-JJFYIABZSA-N	1	2	413.945	5.776	50	30		HKEALO
C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1	ZINC000013654582	558851078	/nfs/dbraw/zinc/85/10/78/558851078.db2.gz	IMNSCRNQWOBIAR-IHBCXDABSA-N	1	2	403.478	5.233	50	30		HKEALO
C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1	ZINC000013654582	558851080	/nfs/dbraw/zinc/85/10/80/558851080.db2.gz	IMNSCRNQWOBIAR-IHBCXDABSA-N	1	2	403.478	5.233	50	30		HKEALO
CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2)CC(C)C	ZINC000013655308	558851288	/nfs/dbraw/zinc/85/12/88/558851288.db2.gz	OXMRDVYBLCAZEH-MSXFZWOLSA-N	1	2	419.521	5.869	50	30		HKEALO
CC(C)C[NH+](Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(Cl)c1)O2)CC(C)C	ZINC000013655447	558851283	/nfs/dbraw/zinc/85/12/83/558851283.db2.gz	ZWSRDASRRXWQSK-JJFYIABZSA-N	1	2	413.945	5.776	50	30		HKEALO
C[C@@H]1C[C@H](C)C[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000013681363	558854622	/nfs/dbraw/zinc/85/46/22/558854622.db2.gz	CJXWUSFJAOKMRV-YHRJSEKKSA-N	1	2	415.892	5.279	50	30		HKEALO
C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000013681363	558854624	/nfs/dbraw/zinc/85/46/24/558854624.db2.gz	CJXWUSFJAOKMRV-YHRJSEKKSA-N	1	2	415.892	5.279	50	30		HKEALO
CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000013682070	558567210	/nfs/dbraw/zinc/56/72/10/558567210.db2.gz	DXPPAEMYKRCBQW-GRSHGNNSSA-N	1	2	406.309	5.547	50	30		HKEALO
CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000013682070	558567213	/nfs/dbraw/zinc/56/72/13/558567213.db2.gz	DXPPAEMYKRCBQW-GRSHGNNSSA-N	1	2	406.309	5.547	50	30		HKEALO
Cc1cc(O)c(C[NH+]2CCC(C)CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000013690996	558855749	/nfs/dbraw/zinc/85/57/49/558855749.db2.gz	JRIJSYBCMCCOMD-XKZIYDEJSA-N	1	2	403.478	5.295	50	30		HKEALO
O=C1/C(=N\c2ccccc2)c2ccccc2N1C[NH+]1CCC(Cc2ccccc2)CC1	ZINC000013714422	558578172	/nfs/dbraw/zinc/57/81/72/558578172.db2.gz	WJLJDYHMBOEPNM-SGEDCAFJSA-N	1	2	409.533	5.066	50	30		HKEALO
Cc1cccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)c1	ZINC000013751342	558589595	/nfs/dbraw/zinc/58/95/95/558589595.db2.gz	PJPOETNNLBXEQA-OHYPFYFLSA-N	1	2	423.560	5.375	50	30		HKEALO
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nc(C[NH+]2CCCC2)cs1	ZINC000014158143	559154403	/nfs/dbraw/zinc/15/44/03/559154403.db2.gz	OJOSOTKRJWYANW-UHFFFAOYSA-N	1	2	420.563	5.014	50	30		HKEALO
C=CCOc1ccc(C[N@H+](C)Cn2nc(-c3cccs3)n(C3CC3)c2=S)cc1	ZINC000014186544	569001991	/nfs/dbraw/zinc/00/19/91/569001991.db2.gz	YEHAONAKQARUGX-UHFFFAOYSA-N	1	2	412.584	5.132	50	30		HKEALO
C=CCOc1ccc(C[N@@H+](C)Cn2nc(-c3cccs3)n(C3CC3)c2=S)cc1	ZINC000014186544	569001993	/nfs/dbraw/zinc/00/19/93/569001993.db2.gz	YEHAONAKQARUGX-UHFFFAOYSA-N	1	2	412.584	5.132	50	30		HKEALO
C=CCn1c(-c2ccccc2OC)nn(C[N@@H+]2CCC[C@@H]2c2ccccc2)c1=S	ZINC000014308307	569259478	/nfs/dbraw/zinc/25/94/78/569259478.db2.gz	KHLMDGJDJVNHIP-HXUWFJFHSA-N	1	2	406.555	5.070	50	30		HKEALO
C=CCn1c(-c2ccccc2OC)nn(C[N@H+]2CCC[C@@H]2c2ccccc2)c1=S	ZINC000014308307	569259481	/nfs/dbraw/zinc/25/94/81/569259481.db2.gz	KHLMDGJDJVNHIP-HXUWFJFHSA-N	1	2	406.555	5.070	50	30		HKEALO
C=CCn1c(-c2ccccc2OC)nn(C[N@@H+]2CCC[C@H]2c2ccccc2)c1=S	ZINC000014308308	569259464	/nfs/dbraw/zinc/25/94/64/569259464.db2.gz	KHLMDGJDJVNHIP-FQEVSTJZSA-N	1	2	406.555	5.070	50	30		HKEALO
C=CCn1c(-c2ccccc2OC)nn(C[N@H+]2CCC[C@H]2c2ccccc2)c1=S	ZINC000014308308	569259465	/nfs/dbraw/zinc/25/94/65/569259465.db2.gz	KHLMDGJDJVNHIP-FQEVSTJZSA-N	1	2	406.555	5.070	50	30		HKEALO
C=CCn1c(C[N@H+](C)Cc2c[nH]c3ccccc23)nnc1SCc1cccc(F)c1	ZINC000014981110	569004131	/nfs/dbraw/zinc/00/41/31/569004131.db2.gz	YALYWSBGVPCGJY-UHFFFAOYSA-N	1	2	421.545	5.009	50	30		HKEALO
C=CCn1c(C[N@@H+](C)Cc2c[nH]c3ccccc23)nnc1SCc1cccc(F)c1	ZINC000014981110	569004132	/nfs/dbraw/zinc/00/41/32/569004132.db2.gz	YALYWSBGVPCGJY-UHFFFAOYSA-N	1	2	421.545	5.009	50	30		HKEALO
Cc1cc(C)cc(NC(NC(=O)c2cccs2)=[NH+]CCc2c[nH]c3ccccc23)c1	ZINC000015728919	568979453	/nfs/dbraw/zinc/97/94/53/568979453.db2.gz	FAWIZIKXZKYDFX-UHFFFAOYSA-N	1	2	416.550	5.096	50	30		HKEALO
CC(C)(C)/N=C1\[C@@H]([NH+]2CCSCC2)C(C)(C)C(=S)N1c1ccccc1Cl	ZINC000015861711	569015568	/nfs/dbraw/zinc/01/55/68/569015568.db2.gz	JOHBSAYUHCDILE-VBUUPXLYSA-N	1	2	410.052	5.128	50	30		HKEALO
Cn1cc[nH+]c1[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1	ZINC000016261738	558781865	/nfs/dbraw/zinc/78/18/65/558781865.db2.gz	QHSJRVCWMLUTQU-DEOSSOPVSA-N	1	2	415.924	6.029	50	30		HKEALO
Cn1cc[nH+]c1[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1	ZINC000016261739	558781759	/nfs/dbraw/zinc/78/17/59/558781759.db2.gz	QHSJRVCWMLUTQU-XMMPIXPASA-N	1	2	415.924	6.029	50	30		HKEALO
CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@@H]2c1ccc(F)cc1	ZINC000017014642	558811640	/nfs/dbraw/zinc/81/16/40/558811640.db2.gz	LNPJCXGMBYQGRY-HXUWFJFHSA-N	1	2	420.513	5.191	50	30		HKEALO
Cc1ccc(/N=C(C(=[NH+]\c2ccc(C)cc2)\N2CCCCC2)/N2CCCCC2)cc1	ZINC000018038485	558829941	/nfs/dbraw/zinc/82/99/41/558829941.db2.gz	PBXSADRRKDYAQH-ZQZMJUSDSA-N	1	2	402.586	6.035	50	30		HKEALO
Cc1ccc(/N=C(C(=[NH+]\c2ccc(C)cc2)/N2CCCCC2)\N2CCCCC2)cc1	ZINC000018038485	558829943	/nfs/dbraw/zinc/82/99/43/558829943.db2.gz	PBXSADRRKDYAQH-ZQZMJUSDSA-N	1	2	402.586	6.035	50	30		HKEALO
Clc1ccccc1C[NH+]1CCN(/N=C/c2cccc(OCc3ccccc3)c2)CC1	ZINC000019682228	558956927	/nfs/dbraw/zinc/95/69/27/558956927.db2.gz	RDKROQLFNRIYMY-OVVQPSECSA-N	1	2	419.956	5.071	50	30		HKEALO
Clc1ccccc1C[NH+]1CCN(/N=C/c2ccc(OCc3ccccc3)cc2)CC1	ZINC000019790546	526987034	/nfs/dbraw/zinc/98/70/34/526987034.db2.gz	HEKBRBDMBAWBPV-OVVQPSECSA-N	1	2	419.956	5.071	50	30		HKEALO
Clc1ccccc1C[NH+]1CCN(/N=C/c2c3ccccc3cc3ccccc32)CC1	ZINC000019799011	558285021	/nfs/dbraw/zinc/28/50/21/558285021.db2.gz	IFXSCDOYHRYSCK-MTDXEUNCSA-N	1	2	413.952	5.798	50	30		HKEALO
CSc1nc(Nc2ccc([NH+]3CCC(C)CC3)cc2)c(C#N)c(-c2ccccc2)n1	ZINC000019820460	569430787	/nfs/dbraw/zinc/43/07/87/569430787.db2.gz	XBFUOWSEQBVMOI-UHFFFAOYSA-N	1	2	415.566	5.717	50	30		HKEALO
CSc1nc(Nc2ccc([NH+]3CCCC3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1	ZINC000019820580	569430746	/nfs/dbraw/zinc/43/07/46/569430746.db2.gz	SMCYGVFLJGFXIK-UHFFFAOYSA-N	1	2	421.957	5.734	50	30		HKEALO
CSc1nc(Nc2ccc([NH+]3CCCC3)cc2)c(C#N)c(-c2ccc(C)cc2)n1	ZINC000019820705	569430797	/nfs/dbraw/zinc/43/07/97/569430797.db2.gz	SLBANVMYYSFFOL-UHFFFAOYSA-N	1	2	401.539	5.389	50	30		HKEALO
Clc1ccc(C[NH+]2CCN(/N=C/c3c4ccccc4cc4ccccc43)CC2)cc1	ZINC000019826045	558291055	/nfs/dbraw/zinc/29/10/55/558291055.db2.gz	HDVQHZQCZZKWRE-MTDXEUNCSA-N	1	2	413.952	5.798	50	30		HKEALO
Clc1ccc(C[NH+]2CCN(/N=C/c3cccc(OCc4ccccc4)c3)CC2)cc1	ZINC000019826049	558291033	/nfs/dbraw/zinc/29/10/33/558291033.db2.gz	NMPXOIJGWMGCCV-OVVQPSECSA-N	1	2	419.956	5.071	50	30		HKEALO
C/C(=N\N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1	ZINC000019833926	558292237	/nfs/dbraw/zinc/29/22/37/558292237.db2.gz	HBDNRZQPLWTKBH-NHFJDJAPSA-N	1	2	403.957	5.549	50	30		HKEALO
C[N@@H+](Cc1ccccc1)CN1c2ccccc2/C(=N/c2cccc(C(F)(F)F)c2)C1=O	ZINC000019848310	558294840	/nfs/dbraw/zinc/29/48/40/558294840.db2.gz	HRYOPRHJQMODSE-SLMZUGIISA-N	1	2	423.438	5.262	50	30		HKEALO
C[N@H+](Cc1ccccc1)CN1c2ccccc2/C(=N/c2cccc(C(F)(F)F)c2)C1=O	ZINC000019848310	558294842	/nfs/dbraw/zinc/29/48/42/558294842.db2.gz	HRYOPRHJQMODSE-SLMZUGIISA-N	1	2	423.438	5.262	50	30		HKEALO
Clc1ccc(C[NH+]2CCN(/N=C\c3ccc(OCc4ccccc4)cc3)CC2)cc1	ZINC000019849075	569431047	/nfs/dbraw/zinc/43/10/47/569431047.db2.gz	QXABQBGMUQJDEH-IMRQLAEWSA-N	1	2	419.956	5.071	50	30		HKEALO
Clc1ccc(C[NH+]2CCN(/N=C/c3cccc(Oc4ccccc4)c3)CC2)cc1	ZINC000019849086	558295140	/nfs/dbraw/zinc/29/51/40/558295140.db2.gz	HWMKXMMJOSSXEU-NLRVBDNBSA-N	1	2	405.929	5.284	50	30		HKEALO
Clc1ccc(C[NH+]2CCN(/N=C/c3ccc(OCc4ccccc4)cc3)CC2)cc1	ZINC000019879385	526946403	/nfs/dbraw/zinc/94/64/03/526946403.db2.gz	QXABQBGMUQJDEH-OVVQPSECSA-N	1	2	419.956	5.071	50	30		HKEALO
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC[NH+]3CCOCC3)n2)cc1	ZINC000019882678	569433191	/nfs/dbraw/zinc/43/31/91/569433191.db2.gz	BUFNBMVRTGWUGA-UHFFFAOYSA-N	1	2	415.562	5.020	50	30		HKEALO
O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)Nc1nnc(-c2cccs2)s1	ZINC000019897410	560876877	/nfs/dbraw/zinc/87/68/77/560876877.db2.gz	QQYMMHYPBLNWDG-UHFFFAOYSA-N	1	2	420.563	5.557	50	30		HKEALO
C=CCN1c2ccccc2[N@H+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=N	ZINC000019900948	569018605	/nfs/dbraw/zinc/01/86/05/569018605.db2.gz	RFKDFFAILWMHDO-UHFFFAOYSA-N	1	2	419.569	5.292	50	30		HKEALO
C=CCN1c2ccccc2[N@@H+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=N	ZINC000019900948	569018606	/nfs/dbraw/zinc/01/86/06/569018606.db2.gz	RFKDFFAILWMHDO-UHFFFAOYSA-N	1	2	419.569	5.292	50	30		HKEALO
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCc1cn2ccccc2[nH+]1	ZINC000020120560	568589669	/nfs/dbraw/zinc/58/96/69/568589669.db2.gz	VQQWQYHMCWIXOQ-UHFFFAOYSA-N	1	2	418.525	6.227	50	30		HKEALO
C/C(=N/N1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1	ZINC000020188858	558344372	/nfs/dbraw/zinc/34/43/72/558344372.db2.gz	HBDNRZQPLWTKBH-OOAXWGSJSA-N	1	2	403.957	5.549	50	30		HKEALO
Clc1ccc(CO/N=C(\C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2)cc1	ZINC000020218512	568594772	/nfs/dbraw/zinc/59/47/72/568594772.db2.gz	ABKMXINBGZUFEM-IMVLJIQESA-N	1	2	419.956	5.083	50	30		HKEALO
O=C1c2ccccc2C(=O)C(/C=C/[NH+](Cc2ccccc2)Cc2ccccc2)=C1Cl	ZINC000020219239	568594971	/nfs/dbraw/zinc/59/49/71/568594971.db2.gz	LARDAMRPWFEAQC-FOCLMDBBSA-N	1	2	413.904	5.775	50	30		HKEALO
C=CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c21)CC[N@@H+](C)C3	ZINC000020432200	569018826	/nfs/dbraw/zinc/01/88/26/569018826.db2.gz	FMDKARSYEWMFMR-UHFFFAOYSA-N	1	2	417.003	5.223	50	30		HKEALO
C=CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c21)CC[N@H+](C)C3	ZINC000020432200	569018827	/nfs/dbraw/zinc/01/88/27/569018827.db2.gz	FMDKARSYEWMFMR-UHFFFAOYSA-N	1	2	417.003	5.223	50	30		HKEALO
C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/C1=Cc3ccccc3O[C@@H]1C)O2	ZINC000020612016	524113965	/nfs/dbraw/zinc/11/39/65/524113965.db2.gz	VLNUFZKTWCXVTO-HGQBTHLCSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/C1=Cc3ccccc3O[C@@H]1C)O2	ZINC000020612016	524113978	/nfs/dbraw/zinc/11/39/78/524113978.db2.gz	VLNUFZKTWCXVTO-HGQBTHLCSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2C[N@H+]2CCCC[C@@H]2C)C1=O	ZINC000020612018	525063869	/nfs/dbraw/zinc/06/38/69/525063869.db2.gz	VLNUFZKTWCXVTO-GZSFAVFVSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2C[N@@H+]2CCCC[C@@H]2C)C1=O	ZINC000020612018	525063871	/nfs/dbraw/zinc/06/38/71/525063871.db2.gz	VLNUFZKTWCXVTO-GZSFAVFVSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000020624602	524229142	/nfs/dbraw/zinc/22/91/42/524229142.db2.gz	KPCIPRRONPCYRX-CFFVULROSA-N	1	2	401.865	5.033	50	30		HKEALO
C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000020624602	524229151	/nfs/dbraw/zinc/22/91/51/524229151.db2.gz	KPCIPRRONPCYRX-CFFVULROSA-N	1	2	401.865	5.033	50	30		HKEALO
C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000020624605	524093721	/nfs/dbraw/zinc/09/37/21/524093721.db2.gz	KPCIPRRONPCYRX-NLLJVSSUSA-N	1	2	401.865	5.033	50	30		HKEALO
C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000020624605	524093732	/nfs/dbraw/zinc/09/37/32/524093732.db2.gz	KPCIPRRONPCYRX-NLLJVSSUSA-N	1	2	401.865	5.033	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000020624862	521647591	/nfs/dbraw/zinc/64/75/91/521647591.db2.gz	OGBRBTLZIJOZHD-JAIQZWGSSA-N	1	2	420.336	5.937	50	30		HKEALO
CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1OCC)O2	ZINC000020624956	520496324	/nfs/dbraw/zinc/49/63/24/520496324.db2.gz	ISWUEGRQTUNYBC-ULJHMMPZSA-N	1	2	423.553	5.809	50	30		HKEALO
Cc1cc(O)c(C[NH+]2C[C@H](C)C[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020625204	525320897	/nfs/dbraw/zinc/32/08/97/525320897.db2.gz	YUNMJVNLVISFQA-WYIUDDKKSA-N	1	2	417.505	5.541	50	30		HKEALO
Cc1cc(O)c(C[NH+]2C[C@@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020625210	525319283	/nfs/dbraw/zinc/31/92/83/525319283.db2.gz	YUNMJVNLVISFQA-WSQWEHKVSA-N	1	2	417.505	5.541	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/C=C/c1ccccc1OC)O2	ZINC000020625316	521647775	/nfs/dbraw/zinc/64/77/75/521647775.db2.gz	BUZNTOQKTMSDAY-WAJIAWJWSA-N	1	2	407.510	5.195	50	30		HKEALO
CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cc3ccccc3o1)O2	ZINC000020646517	520496275	/nfs/dbraw/zinc/49/62/75/520496275.db2.gz	DDALFVGDOGDAGQ-LFVJCYFKSA-N	1	2	419.521	6.157	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(c(C)cc1O)C(=O)/C(=C\c1cc3ccccc3o1)O2	ZINC000020646862	521648154	/nfs/dbraw/zinc/64/81/54/521648154.db2.gz	ZIOIEHYPJACOHJ-HYARGMPZSA-N	1	2	405.494	5.685	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)c2ccccc21	ZINC000020647028	523304211	/nfs/dbraw/zinc/30/42/11/523304211.db2.gz	RGVCCDYOTZZXDO-ZRWQFTNJSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)c2ccccc21	ZINC000020647028	523304225	/nfs/dbraw/zinc/30/42/25/523304225.db2.gz	RGVCCDYOTZZXDO-ZRWQFTNJSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)c2ccccc21	ZINC000020647031	523304969	/nfs/dbraw/zinc/30/49/69/523304969.db2.gz	RGVCCDYOTZZXDO-PDERCVKFSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)c2ccccc21	ZINC000020647031	523304985	/nfs/dbraw/zinc/30/49/85/523304985.db2.gz	RGVCCDYOTZZXDO-PDERCVKFSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)c2ccccc21	ZINC000020647041	558397234	/nfs/dbraw/zinc/39/72/34/558397234.db2.gz	YTEIWYKHMFUXPU-ZZQPOVDQSA-N	1	2	416.521	5.357	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)c2ccccc21	ZINC000020647041	558397236	/nfs/dbraw/zinc/39/72/36/558397236.db2.gz	YTEIWYKHMFUXPU-ZZQPOVDQSA-N	1	2	416.521	5.357	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)c2ccccc21	ZINC000020647044	523305658	/nfs/dbraw/zinc/30/56/58/523305658.db2.gz	YTEIWYKHMFUXPU-PTZPRWATSA-N	1	2	416.521	5.357	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)c2ccccc21	ZINC000020647044	523305668	/nfs/dbraw/zinc/30/56/68/523305668.db2.gz	YTEIWYKHMFUXPU-PTZPRWATSA-N	1	2	416.521	5.357	50	30		HKEALO
COc1ccccc1/C=C1\Oc2c(ccc(O)c2C[NH+](CC(C)C)CC(C)C)C1=O	ZINC000020647096	524322236	/nfs/dbraw/zinc/32/22/36/524322236.db2.gz	CISRHRBXVJHIEJ-FMCGGJTJSA-N	1	2	409.526	5.131	50	30		HKEALO
C[C@@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1	ZINC000020647299	524230371	/nfs/dbraw/zinc/23/03/71/524230371.db2.gz	JBLNNWJGMYMLNV-HHGUGQKFSA-N	1	2	418.320	5.547	50	30		HKEALO
C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1	ZINC000020647299	524230383	/nfs/dbraw/zinc/23/03/83/524230383.db2.gz	JBLNNWJGMYMLNV-HHGUGQKFSA-N	1	2	418.320	5.547	50	30		HKEALO
C[C@H]1CCC[N@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1	ZINC000020647302	524092350	/nfs/dbraw/zinc/09/23/50/524092350.db2.gz	JBLNNWJGMYMLNV-CCSWUNFSSA-N	1	2	418.320	5.547	50	30		HKEALO
C[C@H]1CCC[N@@H+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)C1	ZINC000020647302	524092359	/nfs/dbraw/zinc/09/23/59/524092359.db2.gz	JBLNNWJGMYMLNV-CCSWUNFSSA-N	1	2	418.320	5.547	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(C)c3ccccc13)O2	ZINC000020647479	521649171	/nfs/dbraw/zinc/64/91/71/521649171.db2.gz	SPPHAFURTQONOK-OEAKJJBVSA-N	1	2	404.510	5.122	50	30		HKEALO
Cc1cc(O)c(C[N@H+]2CCC[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020647517	525315626	/nfs/dbraw/zinc/31/56/26/525315626.db2.gz	YZTVZZSCIQVRIO-SRMCNWIXSA-N	1	2	403.478	5.295	50	30		HKEALO
Cc1cc(O)c(C[N@@H+]2CCC[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020647517	525315637	/nfs/dbraw/zinc/31/56/37/525315637.db2.gz	YZTVZZSCIQVRIO-SRMCNWIXSA-N	1	2	403.478	5.295	50	30		HKEALO
Cc1cc(O)c(C[N@H+]2CCC[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020647520	525315813	/nfs/dbraw/zinc/31/58/13/525315813.db2.gz	YZTVZZSCIQVRIO-QZDMBBGESA-N	1	2	403.478	5.295	50	30		HKEALO
Cc1cc(O)c(C[N@@H+]2CCC[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020647520	525315820	/nfs/dbraw/zinc/31/58/20/525315820.db2.gz	YZTVZZSCIQVRIO-QZDMBBGESA-N	1	2	403.478	5.295	50	30		HKEALO
C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020647682	523344630	/nfs/dbraw/zinc/34/46/30/523344630.db2.gz	CNKOAILMZWONOF-OYKKKHCWSA-N	1	2	411.457	5.387	50	30		HKEALO
C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020647682	523344639	/nfs/dbraw/zinc/34/46/39/523344639.db2.gz	CNKOAILMZWONOF-OYKKKHCWSA-N	1	2	411.457	5.387	50	30		HKEALO
C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1	ZINC000020647707	525210517	/nfs/dbraw/zinc/21/05/17/525210517.db2.gz	IMNSCRNQWOBIAR-WYIUDDKKSA-N	1	2	403.478	5.233	50	30		HKEALO
C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2cc4ccccc4o2)O3)C1	ZINC000020647714	524885602	/nfs/dbraw/zinc/88/56/02/524885602.db2.gz	IMNSCRNQWOBIAR-WSQWEHKVSA-N	1	2	403.478	5.233	50	30		HKEALO
C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000020647839	524114797	/nfs/dbraw/zinc/11/47/97/524114797.db2.gz	VTTCOHYECGZDRL-CFFVULROSA-N	1	2	418.320	5.690	50	30		HKEALO
C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000020647839	524114802	/nfs/dbraw/zinc/11/48/02/524114802.db2.gz	VTTCOHYECGZDRL-CFFVULROSA-N	1	2	418.320	5.690	50	30		HKEALO
C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000020647842	526251199	/nfs/dbraw/zinc/25/11/99/526251199.db2.gz	VTTCOHYECGZDRL-NLLJVSSUSA-N	1	2	418.320	5.690	50	30		HKEALO
C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)cc1Cl)O2	ZINC000020647842	526251205	/nfs/dbraw/zinc/25/12/05/526251205.db2.gz	VTTCOHYECGZDRL-NLLJVSSUSA-N	1	2	418.320	5.690	50	30		HKEALO
C[N@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Cl)O2	ZINC000020648043	523341927	/nfs/dbraw/zinc/34/19/27/523341927.db2.gz	FNJVMXMCTRUCKU-XKZIYDEJSA-N	1	2	405.881	5.294	50	30		HKEALO
C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1Cl)O2	ZINC000020648043	523341934	/nfs/dbraw/zinc/34/19/34/523341934.db2.gz	FNJVMXMCTRUCKU-XKZIYDEJSA-N	1	2	405.881	5.294	50	30		HKEALO
Cc1cc(O)c(C[N@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020648049	525316132	/nfs/dbraw/zinc/31/61/32/525316132.db2.gz	VOWIXBRNOIXGEC-NXUSMQHESA-N	1	2	403.478	5.437	50	30		HKEALO
Cc1cc(O)c(C[N@@H+]2CCCC[C@H]2C)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020648049	525316140	/nfs/dbraw/zinc/31/61/40/525316140.db2.gz	VOWIXBRNOIXGEC-NXUSMQHESA-N	1	2	403.478	5.437	50	30		HKEALO
Cc1cc(O)c(C[N@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020648052	525316425	/nfs/dbraw/zinc/31/64/25/525316425.db2.gz	VOWIXBRNOIXGEC-GLFIFPSUSA-N	1	2	403.478	5.437	50	30		HKEALO
Cc1cc(O)c(C[N@@H+]2CCCC[C@@H]2C)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020648052	525316435	/nfs/dbraw/zinc/31/64/35/525316435.db2.gz	VOWIXBRNOIXGEC-GLFIFPSUSA-N	1	2	403.478	5.437	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccccc13)O2	ZINC000020648106	521648849	/nfs/dbraw/zinc/64/88/49/521648849.db2.gz	KFRKJPAFRNEXTN-BUVRLJJBSA-N	1	2	418.537	5.605	50	30		HKEALO
CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cccc(OC)c1)O2	ZINC000020648130	520495794	/nfs/dbraw/zinc/49/57/94/520495794.db2.gz	KJLHMUSIKGSGBZ-KQWNVCNZSA-N	1	2	409.526	5.419	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2	ZINC000020648857	521647619	/nfs/dbraw/zinc/64/76/19/521647619.db2.gz	TXIHBTJXIZNFSJ-NDENLUEZSA-N	1	2	403.881	5.423	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)c2ccccc21	ZINC000020649042	558397441	/nfs/dbraw/zinc/39/74/41/558397441.db2.gz	RVUQFKZGAIBBJW-ZVHZXABRSA-N	1	2	416.521	5.215	50	30		HKEALO
Cn1cc(/C=C2/Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)c2ccccc21	ZINC000020649156	523344709	/nfs/dbraw/zinc/34/47/09/523344709.db2.gz	NEPZRGCKQFLNGT-AFUMVMLFSA-N	1	2	424.500	5.132	50	30		HKEALO
Cn1cc(/C=C2/Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)c2ccccc21	ZINC000020649156	523344718	/nfs/dbraw/zinc/34/47/18/523344718.db2.gz	NEPZRGCKQFLNGT-AFUMVMLFSA-N	1	2	424.500	5.132	50	30		HKEALO
CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1c[nH]c3ccccc13)O2	ZINC000020649183	520496648	/nfs/dbraw/zinc/49/66/48/520496648.db2.gz	NBUYXHFTCHLAQI-IWIPYMOSSA-N	1	2	418.537	5.892	50	30		HKEALO
Cc1cc(O)c(C[NH+]2CCCCCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000020649719	525315453	/nfs/dbraw/zinc/31/54/53/525315453.db2.gz	WUGGTWAKCTYPQA-HMAPJEAMSA-N	1	2	403.478	5.439	50	30		HKEALO
CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2ccc(Cl)cc2Cl)O3)CC1	ZINC000020649986	521022754	/nfs/dbraw/zinc/02/27/54/521022754.db2.gz	KUXMXGDJSZHHGI-JMIUGGIZSA-N	1	2	418.320	5.547	50	30		HKEALO
CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccccc13)O2	ZINC000020650068	520421980	/nfs/dbraw/zinc/42/19/80/520421980.db2.gz	ULSHRMKFWYKLSU-OEAKJJBVSA-N	1	2	404.510	5.215	50	30		HKEALO
CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C\c1cn(CC)c3ccccc13)O2	ZINC000020650068	520421990	/nfs/dbraw/zinc/42/19/90/520421990.db2.gz	ULSHRMKFWYKLSU-OEAKJJBVSA-N	1	2	404.510	5.215	50	30		HKEALO
COc1cccc(/C=C2\Oc3c(ccc(O)c3C[NH+](CC(C)C)CC(C)C)C2=O)c1	ZINC000020650214	525768949	/nfs/dbraw/zinc/76/89/49/525768949.db2.gz	NXXYLGZIHDHMEJ-FMCGGJTJSA-N	1	2	409.526	5.131	50	30		HKEALO
CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2	ZINC000020650330	520417025	/nfs/dbraw/zinc/41/70/25/520417025.db2.gz	OQJUOPHOZYWALB-UQQQWYQISA-N	1	2	413.517	5.907	50	30		HKEALO
CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(-c3ccccc3)cc1)O2	ZINC000020650330	520417031	/nfs/dbraw/zinc/41/70/31/520417031.db2.gz	OQJUOPHOZYWALB-UQQQWYQISA-N	1	2	413.517	5.907	50	30		HKEALO
C[C@@H]1C[C@@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000020650592	525210411	/nfs/dbraw/zinc/21/04/11/525210411.db2.gz	CJXWUSFJAOKMRV-RYXVLCDZSA-N	1	2	415.892	5.279	50	30		HKEALO
C[C@H]1C[C@H](C)C[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)C1	ZINC000020650597	524885300	/nfs/dbraw/zinc/88/53/00/524885300.db2.gz	CJXWUSFJAOKMRV-OZYOTALKSA-N	1	2	415.892	5.279	50	30		HKEALO
CC1CC[NH+](Cc2c3c(ccc2O)C(=O)/C(=C/c2c(F)cccc2Cl)O3)CC1	ZINC000020650799	521023410	/nfs/dbraw/zinc/02/34/10/521023410.db2.gz	SJGUYOMLZSYDDA-JAIQZWGSSA-N	1	2	401.865	5.033	50	30		HKEALO
C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2	ZINC000020650830	524115466	/nfs/dbraw/zinc/11/54/66/524115466.db2.gz	OBEOHKSOILYDOM-RBFBNPFJSA-N	1	2	401.865	5.175	50	30		HKEALO
C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2	ZINC000020650830	524115468	/nfs/dbraw/zinc/11/54/68/524115468.db2.gz	OBEOHKSOILYDOM-RBFBNPFJSA-N	1	2	401.865	5.175	50	30		HKEALO
C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2	ZINC000020650833	526251856	/nfs/dbraw/zinc/25/18/56/526251856.db2.gz	OBEOHKSOILYDOM-GHOUAXAESA-N	1	2	401.865	5.175	50	30		HKEALO
C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/c1c(F)cccc1Cl)O2	ZINC000020650833	526251860	/nfs/dbraw/zinc/25/18/60/526251860.db2.gz	OBEOHKSOILYDOM-GHOUAXAESA-N	1	2	401.865	5.175	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(Cl)c(Cl)c1)O2	ZINC000020650966	521648085	/nfs/dbraw/zinc/64/80/85/521648085.db2.gz	KXUNTJKUMDONHQ-NDENLUEZSA-N	1	2	420.336	5.937	50	30		HKEALO
CCn1cc(/C=C2/Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)c2ccccc21	ZINC000020663793	523305353	/nfs/dbraw/zinc/30/53/53/523305353.db2.gz	FPBPGGZZOOJIHH-BUVRLJJBSA-N	1	2	416.521	5.359	50	30		HKEALO
O=C(C[N@@H+]1CCC[C@@H]1c1cccs1)Nc1nc(-c2ccc(F)c(F)c2)cs1	ZINC000023908029	527587094	/nfs/dbraw/zinc/58/70/94/527587094.db2.gz	CAJDKQZQUDCMIY-MRXNPFEDSA-N	1	2	405.495	5.575	50	30		HKEALO
O=C(C[N@H+]1CCC[C@@H]1c1cccs1)Nc1nc(-c2ccc(F)c(F)c2)cs1	ZINC000023908029	527587101	/nfs/dbraw/zinc/58/71/01/527587101.db2.gz	CAJDKQZQUDCMIY-MRXNPFEDSA-N	1	2	405.495	5.575	50	30		HKEALO
O=C(C[N@@H+]1CCC[C@H]1c1cccs1)Nc1nc(-c2ccc(F)c(F)c2)cs1	ZINC000023908031	527587131	/nfs/dbraw/zinc/58/71/31/527587131.db2.gz	CAJDKQZQUDCMIY-INIZCTEOSA-N	1	2	405.495	5.575	50	30		HKEALO
O=C(C[N@H+]1CCC[C@H]1c1cccs1)Nc1nc(-c2ccc(F)c(F)c2)cs1	ZINC000023908031	527587136	/nfs/dbraw/zinc/58/71/36/527587136.db2.gz	CAJDKQZQUDCMIY-INIZCTEOSA-N	1	2	405.495	5.575	50	30		HKEALO
O=C1/C(=C/c2ccc(Cl)c(Cl)c2)C[NH2+]C/C1=C\c1ccc(Cl)c(Cl)c1	ZINC000027654112	558677799	/nfs/dbraw/zinc/67/77/99/558677799.db2.gz	GJPXGFGIFQWUOC-ACFHMISVSA-N	1	2	413.131	5.940	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(C)c3ccccc13)O2	ZINC000028182418	521649114	/nfs/dbraw/zinc/64/91/14/521649114.db2.gz	SPPHAFURTQONOK-UCQKPKSFSA-N	1	2	404.510	5.122	50	30		HKEALO
Cn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+](C)Cc3ccccc3)C2=O)c2ccccc21	ZINC000028182437	523344106	/nfs/dbraw/zinc/34/41/06/523344106.db2.gz	NEPZRGCKQFLNGT-QFEZKATASA-N	1	2	424.500	5.132	50	30		HKEALO
Cn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+](C)Cc3ccccc3)C2=O)c2ccccc21	ZINC000028182437	523344114	/nfs/dbraw/zinc/34/41/14/523344114.db2.gz	NEPZRGCKQFLNGT-QFEZKATASA-N	1	2	424.500	5.132	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCC(C)CC3)C2=O)c2ccccc21	ZINC000028182773	523307790	/nfs/dbraw/zinc/30/77/90/523307790.db2.gz	RVUQFKZGAIBBJW-OYKKKHCWSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@@H](C)C3)C2=O)c2ccccc21	ZINC000028182781	523306715	/nfs/dbraw/zinc/30/67/15/523306715.db2.gz	RGVCCDYOTZZXDO-ZKDCOOFMSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@@H](C)C3)C2=O)c2ccccc21	ZINC000028182781	523306730	/nfs/dbraw/zinc/30/67/30/523306730.db2.gz	RGVCCDYOTZZXDO-ZKDCOOFMSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCC[C@H](C)C3)C2=O)c2ccccc21	ZINC000028182783	523308189	/nfs/dbraw/zinc/30/81/89/523308189.db2.gz	RGVCCDYOTZZXDO-GHRPQRKGSA-N	1	2	416.521	5.215	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCC[C@H](C)C3)C2=O)c2ccccc21	ZINC000028182783	523308195	/nfs/dbraw/zinc/30/81/95/523308195.db2.gz	RGVCCDYOTZZXDO-GHRPQRKGSA-N	1	2	416.521	5.215	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(CC)c3ccccc13)O2	ZINC000028182830	521649260	/nfs/dbraw/zinc/64/92/60/521649260.db2.gz	KFRKJPAFRNEXTN-IWIPYMOSSA-N	1	2	418.537	5.605	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@@H]3C)C2=O)c2ccccc21	ZINC000028182832	568781789	/nfs/dbraw/zinc/78/17/89/568781789.db2.gz	YTEIWYKHMFUXPU-PDESAOGPSA-N	1	2	416.521	5.357	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@@H]3C)C2=O)c2ccccc21	ZINC000028182832	568781791	/nfs/dbraw/zinc/78/17/91/568781791.db2.gz	YTEIWYKHMFUXPU-PDESAOGPSA-N	1	2	416.521	5.357	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@@H+]3CCCC[C@H]3C)C2=O)c2ccccc21	ZINC000028182834	523307896	/nfs/dbraw/zinc/30/78/96/523307896.db2.gz	YTEIWYKHMFUXPU-SNNLMFDCSA-N	1	2	416.521	5.357	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[N@H+]3CCCC[C@H]3C)C2=O)c2ccccc21	ZINC000028182834	523307904	/nfs/dbraw/zinc/30/79/04/523307904.db2.gz	YTEIWYKHMFUXPU-SNNLMFDCSA-N	1	2	416.521	5.357	50	30		HKEALO
CCCC[N@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(CC)c3ccccc13)O2	ZINC000028182845	520418502	/nfs/dbraw/zinc/41/85/02/520418502.db2.gz	ULSHRMKFWYKLSU-UCQKPKSFSA-N	1	2	404.510	5.215	50	30		HKEALO
CCCC[N@@H+](C)Cc1c2c(ccc1O)C(=O)/C(=C/c1cn(CC)c3ccccc13)O2	ZINC000028182845	520418509	/nfs/dbraw/zinc/41/85/09/520418509.db2.gz	ULSHRMKFWYKLSU-UCQKPKSFSA-N	1	2	404.510	5.215	50	30		HKEALO
CCn1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3CCCCCC3)C2=O)c2ccccc21	ZINC000028182857	523308426	/nfs/dbraw/zinc/30/84/26/523308426.db2.gz	FPBPGGZZOOJIHH-IWIPYMOSSA-N	1	2	416.521	5.359	50	30		HKEALO
CCC[NH+](CCC)Cc1c2c(c(C)cc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000032501339	521647863	/nfs/dbraw/zinc/64/78/63/521647863.db2.gz	ZIOIEHYPJACOHJ-HMAPJEAMSA-N	1	2	405.494	5.685	50	30		HKEALO
CCCC[NH+](CCCC)Cc1c2c(ccc1O)C(=O)/C(=C/c1cc3ccccc3o1)O2	ZINC000032501342	520496440	/nfs/dbraw/zinc/49/64/40/520496440.db2.gz	DDALFVGDOGDAGQ-JLPGSUDCSA-N	1	2	419.521	6.157	50	30		HKEALO
CCOc1ccc([NH+]=C(NCCc2c[nH]c3ccccc23)NC(=O)C(CC)CC)cc1	ZINC000032943131	520857108	/nfs/dbraw/zinc/85/71/08/520857108.db2.gz	NHMXDAMPUKKREI-UHFFFAOYSA-N	1	2	420.557	5.779	50	30		HKEALO
CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2ccc(C)cc2Cl)cc1	ZINC000033096938	558872996	/nfs/dbraw/zinc/87/29/96/558872996.db2.gz	VJLHRECIYZJVAC-HAHDFKILSA-N	1	2	402.995	5.595	50	30		HKEALO
CCCCN(CC)c1ccc(/C=[NH+]\NC(=S)Nc2cccc(Cl)c2C)cc1	ZINC000033096940	558872912	/nfs/dbraw/zinc/87/29/12/558872912.db2.gz	SGWFIHWRBFASCA-HAHDFKILSA-N	1	2	402.995	5.595	50	30		HKEALO
CCCCCCCCCCCCCCCCCC/[NH+]=C/c1cccc([N+](=O)[O-])c1	ZINC000033354895	519992968	/nfs/dbraw/zinc/99/29/68/519992968.db2.gz	CYJAUTJCVVTAMF-WNAAXNPUSA-N	1	2	402.623	8.275	50	30		HKEALO
C[N@@H+]1CCc2c(c(C#N)c(SC/C=C\c3ccccc3)nc2-c2cccs2)C1	ZINC000033672652	559227850	/nfs/dbraw/zinc/22/78/50/559227850.db2.gz	XXMFCWYGYPAJQE-UITAMQMPSA-N	1	2	403.576	5.475	50	30		HKEALO
C[N@H+]1CCc2c(c(C#N)c(SC/C=C\c3ccccc3)nc2-c2cccs2)C1	ZINC000033672652	559227851	/nfs/dbraw/zinc/22/78/51/559227851.db2.gz	XXMFCWYGYPAJQE-UITAMQMPSA-N	1	2	403.576	5.475	50	30		HKEALO
C[N@@H+]1CCc2c(c(C#N)c(SC/C=C/c3ccccc3)nc2-c2cccs2)C1	ZINC000033672653	559227860	/nfs/dbraw/zinc/22/78/60/559227860.db2.gz	XXMFCWYGYPAJQE-WEVVVXLNSA-N	1	2	403.576	5.475	50	30		HKEALO
C[N@H+]1CCc2c(c(C#N)c(SC/C=C/c3ccccc3)nc2-c2cccs2)C1	ZINC000033672653	559227861	/nfs/dbraw/zinc/22/78/61/559227861.db2.gz	XXMFCWYGYPAJQE-WEVVVXLNSA-N	1	2	403.576	5.475	50	30		HKEALO
Cc1ccc(Cn2cccc2C[N@H+](Cc2ccccc2)Cc2ccccc2C#N)cc1	ZINC000035841074	569062297	/nfs/dbraw/zinc/06/22/97/569062297.db2.gz	KPCKZTXDUXOMBM-UHFFFAOYSA-N	1	2	405.545	5.919	50	30		HKEALO
Cc1ccc(Cn2cccc2C[N@@H+](Cc2ccccc2)Cc2ccccc2C#N)cc1	ZINC000035841074	569062298	/nfs/dbraw/zinc/06/22/98/569062298.db2.gz	KPCKZTXDUXOMBM-UHFFFAOYSA-N	1	2	405.545	5.919	50	30		HKEALO
C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(F)c1	ZINC000035979829	518800302	/nfs/dbraw/zinc/80/03/02/518800302.db2.gz	RFHUOWWAFKESGV-UHFFFAOYSA-N	1	2	418.299	5.206	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccco2)Cc2ccccc2)o1	ZINC000036157150	518698985	/nfs/dbraw/zinc/69/89/85/518698985.db2.gz	XKCGNIJXLGRWDC-UHFFFAOYSA-N	1	2	405.538	6.195	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccco2)Cc2ccccc2)o1	ZINC000036157150	518698990	/nfs/dbraw/zinc/69/89/90/518698990.db2.gz	XKCGNIJXLGRWDC-UHFFFAOYSA-N	1	2	405.538	6.195	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccco2)Cc2ccc(C)o2)o1	ZINC000036202457	518698692	/nfs/dbraw/zinc/69/86/92/518698692.db2.gz	OOSMSOFGRHXCJN-UHFFFAOYSA-N	1	2	409.526	6.096	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccco2)Cc2ccc(C)o2)o1	ZINC000036202457	518698699	/nfs/dbraw/zinc/69/86/99/518698699.db2.gz	OOSMSOFGRHXCJN-UHFFFAOYSA-N	1	2	409.526	6.096	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccsc2)Cc2ccco2)o1	ZINC000036202716	518697617	/nfs/dbraw/zinc/69/76/17/518697617.db2.gz	VJVUOYHOUWZLCH-UHFFFAOYSA-N	1	2	411.567	6.257	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccsc2)Cc2ccco2)o1	ZINC000036202716	518697622	/nfs/dbraw/zinc/69/76/22/518697622.db2.gz	VJVUOYHOUWZLCH-UHFFFAOYSA-N	1	2	411.567	6.257	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(F)c2)o1	ZINC000036202979	518698372	/nfs/dbraw/zinc/69/83/72/518698372.db2.gz	BTVXTOWLMMYPPL-UHFFFAOYSA-N	1	2	423.528	6.334	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(F)c2)o1	ZINC000036202979	518698379	/nfs/dbraw/zinc/69/83/79/518698379.db2.gz	BTVXTOWLMMYPPL-UHFFFAOYSA-N	1	2	423.528	6.334	50	30		HKEALO
C=C(C)C(O)(C(=C)C)c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(OC)c2)o1	ZINC000036203307	518587461	/nfs/dbraw/zinc/58/74/61/518587461.db2.gz	PHZGRLXIVVRCSO-UHFFFAOYSA-N	1	2	407.510	5.423	50	30		HKEALO
C=C(C)C(O)(C(=C)C)c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(OC)c2)o1	ZINC000036203307	518587463	/nfs/dbraw/zinc/58/74/63/518587463.db2.gz	PHZGRLXIVVRCSO-UHFFFAOYSA-N	1	2	407.510	5.423	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(C)c2)o1	ZINC000036203436	518698967	/nfs/dbraw/zinc/69/89/67/518698967.db2.gz	ZUJLLRBQCMHKNA-UHFFFAOYSA-N	1	2	419.565	6.503	50	30		HKEALO
C=CCCC(O)(CCC=C)c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(C)c2)o1	ZINC000036203436	518698974	/nfs/dbraw/zinc/69/89/74/518698974.db2.gz	ZUJLLRBQCMHKNA-UHFFFAOYSA-N	1	2	419.565	6.503	50	30		HKEALO
C=CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c2cccnc2c1O	ZINC000036245383	519133613	/nfs/dbraw/zinc/13/36/13/519133613.db2.gz	JHCXWEPLXJISKK-JOCHJYFZSA-N	1	2	401.897	5.919	50	30		HKEALO
C=CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(Cl)cc2)c2cccnc2c1O	ZINC000036245384	519134079	/nfs/dbraw/zinc/13/40/79/519134079.db2.gz	JHCXWEPLXJISKK-QFIPXVFZSA-N	1	2	401.897	5.919	50	30		HKEALO
CC1CC[NH+](CN2c3ccccc3/C(=N/c3ccc(F)c(C(F)(F)F)c3)C2=O)CC1	ZINC000039379184	521016898	/nfs/dbraw/zinc/01/68/98/521016898.db2.gz	ZJZFUQGEAZCRHC-OOAXWGSJSA-N	1	2	419.422	5.001	50	30		HKEALO
C=CCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)c1ccccc1F	ZINC000040389870	518800994	/nfs/dbraw/zinc/80/09/94/518800994.db2.gz	HERGDRKCXQGNFS-UHFFFAOYSA-N	1	2	418.299	5.206	50	30		HKEALO
CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(C)cc1	ZINC000044973488	560898328	/nfs/dbraw/zinc/89/83/28/560898328.db2.gz	VINHBWOQGVUEOL-KRWDZBQOSA-N	1	2	408.571	5.070	50	30		HKEALO
CCCSc1nc(N)c2c([nH+]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(C)cc1	ZINC000044973493	560898304	/nfs/dbraw/zinc/89/83/04/560898304.db2.gz	VINHBWOQGVUEOL-QGZVFWFLSA-N	1	2	408.571	5.070	50	30		HKEALO
CC(C)c1ccc(NC(NC(=O)c2cccc(Cl)c2)=[NH+]Cc2ccncc2)cc1	ZINC000045939522	568921058	/nfs/dbraw/zinc/92/10/58/568921058.db2.gz	IOJPCRXLTLSLAM-UHFFFAOYSA-N	1	2	406.917	5.066	50	30		HKEALO
CC[C@@H](C)c1ccc(NC(NC(=O)c2cccc(Cl)c2)=[NH+]Cc2ccncc2)cc1	ZINC000045940300	568421709	/nfs/dbraw/zinc/42/17/09/568421709.db2.gz	PKCKZDXMDWQKEO-QGZVFWFLSA-N	1	2	420.944	5.456	50	30		HKEALO
CC[C@H](C)c1ccc(NC(NC(=O)c2cccc(Cl)c2)=[NH+]Cc2ccncc2)cc1	ZINC000045940303	568421791	/nfs/dbraw/zinc/42/17/91/568421791.db2.gz	PKCKZDXMDWQKEO-KRWDZBQOSA-N	1	2	420.944	5.456	50	30		HKEALO
CC(C)c1cccc(NC(NC(=O)c2cccc(Cl)c2)=[NH+]Cc2ccncc2)c1	ZINC000045940344	568421802	/nfs/dbraw/zinc/42/18/02/568421802.db2.gz	SHPUQMMNIUDRMX-UHFFFAOYSA-N	1	2	406.917	5.066	50	30		HKEALO
CC[C@@H](C)c1ccc(NC(NC(=O)c2ccccc2Cl)=[NH+]Cc2ccncc2)cc1	ZINC000045940423	568421830	/nfs/dbraw/zinc/42/18/30/568421830.db2.gz	MFAZQSSQVWLVDD-QGZVFWFLSA-N	1	2	420.944	5.456	50	30		HKEALO
CC[C@H](C)c1ccc(NC(NC(=O)c2ccccc2Cl)=[NH+]Cc2ccncc2)cc1	ZINC000045940425	568421838	/nfs/dbraw/zinc/42/18/38/568421838.db2.gz	MFAZQSSQVWLVDD-KRWDZBQOSA-N	1	2	420.944	5.456	50	30		HKEALO
CC(C)c1cccc(NC(NC(=O)c2ccc(F)c(Cl)c2)=[NH+]Cc2ccncc2)c1	ZINC000045940551	568421859	/nfs/dbraw/zinc/42/18/59/568421859.db2.gz	GWYPEUBMECBVMT-UHFFFAOYSA-N	1	2	424.907	5.205	50	30		HKEALO
CC1=C(C#Cc2ccccc2)c2ccccc2O[C@@]1(c1ccccc1)[NH+]1CCCCC1	ZINC000051127129	520790752	/nfs/dbraw/zinc/79/07/52/520790752.db2.gz	OBCSOQUJDREBGZ-LJAQVGFWSA-N	1	2	405.541	6.243	50	30		HKEALO
CC1=C(C#Cc2ccccc2)c2ccccc2O[C@]1(c1ccccc1)[NH+]1CCCCC1	ZINC000051127133	520790920	/nfs/dbraw/zinc/79/09/20/520790920.db2.gz	OBCSOQUJDREBGZ-GDLZYMKVSA-N	1	2	405.541	6.243	50	30		HKEALO
N#Cc1cccc(/C=C2\C[N@H+](C3CCCCC3)C/C(=C/c3cccc(C#N)c3)C2=O)c1	ZINC000058202024	558911304	/nfs/dbraw/zinc/91/13/04/558911304.db2.gz	PGAHWBBCRMUAMG-WJVNUPORSA-N	1	2	407.517	5.114	50	30		HKEALO
N#Cc1cccc(/C=C2\C[N@@H+](C3CCCCC3)C/C(=C/c3cccc(C#N)c3)C2=O)c1	ZINC000058202024	558911306	/nfs/dbraw/zinc/91/13/06/558911306.db2.gz	PGAHWBBCRMUAMG-WJVNUPORSA-N	1	2	407.517	5.114	50	30		HKEALO
C[N@H+](Cc1cccc(C#N)c1)Cn1cc(-c2ccccc2)n(CC(F)(F)F)c1=S	ZINC000065591425	569236637	/nfs/dbraw/zinc/23/66/37/569236637.db2.gz	IDDNFYKYOFUFST-UHFFFAOYSA-N	1	2	416.472	5.210	50	30		HKEALO
C[N@@H+](Cc1cccc(C#N)c1)Cn1cc(-c2ccccc2)n(CC(F)(F)F)c1=S	ZINC000065591425	569236635	/nfs/dbraw/zinc/23/66/35/569236635.db2.gz	IDDNFYKYOFUFST-UHFFFAOYSA-N	1	2	416.472	5.210	50	30		HKEALO
CCCCCCCCCCCCCC(=O)O[C@@H](c1ccccc1)[C@@H]([NH3+])C(=O)OCC	ZINC000070664852	569413206	/nfs/dbraw/zinc/41/32/06/569413206.db2.gz	CVLLHCKELSRMOR-RPWUZVMVSA-N	1	2	419.606	5.862	50	30	biogenic	HKEALO
Cc1ccc(/[NH+]=C(/c2ccccc2)N(N)c2oc(-c3ccc(C)cc3)nc2C#N)cc1	ZINC000071195137	569251293	/nfs/dbraw/zinc/25/12/93/569251293.db2.gz	MGIBBPGAOYAZHS-NFFVHWSESA-N	1	2	407.477	5.289	50	30		HKEALO
COc1cc2cc(C[N@@H+]3CCC[C@H](C#N)C3)c(-c3cccc(Cl)c3)nc2cc1OC	ZINC000072421523	558978337	/nfs/dbraw/zinc/97/83/37/558978337.db2.gz	WZTXVOCVJNPSRX-MRXNPFEDSA-N	1	2	421.928	5.308	50	30		HKEALO
COc1cc2cc(C[N@H+]3CCC[C@H](C#N)C3)c(-c3cccc(Cl)c3)nc2cc1OC	ZINC000072421523	558978338	/nfs/dbraw/zinc/97/83/38/558978338.db2.gz	WZTXVOCVJNPSRX-MRXNPFEDSA-N	1	2	421.928	5.308	50	30		HKEALO
COc1cc2cc(C[N@@H+]3CCC[C@@H](C#N)C3)c(-c3cccc(Cl)c3)nc2cc1OC	ZINC000072421524	558978318	/nfs/dbraw/zinc/97/83/18/558978318.db2.gz	WZTXVOCVJNPSRX-INIZCTEOSA-N	1	2	421.928	5.308	50	30		HKEALO
COc1cc2cc(C[N@H+]3CCC[C@@H](C#N)C3)c(-c3cccc(Cl)c3)nc2cc1OC	ZINC000072421524	558978321	/nfs/dbraw/zinc/97/83/21/558978321.db2.gz	WZTXVOCVJNPSRX-INIZCTEOSA-N	1	2	421.928	5.308	50	30		HKEALO
N#Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)cc1Cl	ZINC000082055635	569403207	/nfs/dbraw/zinc/40/32/07/569403207.db2.gz	PZMZDXWACSEOSU-FQEVSTJZSA-N	1	2	413.955	5.570	50	30		HKEALO
N#Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)cc1Cl	ZINC000082055635	569403208	/nfs/dbraw/zinc/40/32/08/569403208.db2.gz	PZMZDXWACSEOSU-FQEVSTJZSA-N	1	2	413.955	5.570	50	30		HKEALO
N#Cc1ccc(NC(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1Cl	ZINC000082055636	569403199	/nfs/dbraw/zinc/40/31/99/569403199.db2.gz	PZMZDXWACSEOSU-HXUWFJFHSA-N	1	2	413.955	5.570	50	30		HKEALO
N#Cc1ccc(NC(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)cc1Cl	ZINC000082055636	569403200	/nfs/dbraw/zinc/40/32/00/569403200.db2.gz	PZMZDXWACSEOSU-HXUWFJFHSA-N	1	2	413.955	5.570	50	30		HKEALO
O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1F	ZINC000082098399	568821660	/nfs/dbraw/zinc/82/16/60/568821660.db2.gz	NJNZFWAHEHCFHP-SFHVURJKSA-N	1	2	404.869	5.066	50	30		HKEALO
O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1F	ZINC000082098399	568821662	/nfs/dbraw/zinc/82/16/62/568821662.db2.gz	NJNZFWAHEHCFHP-SFHVURJKSA-N	1	2	404.869	5.066	50	30		HKEALO
O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1F	ZINC000082098400	568821701	/nfs/dbraw/zinc/82/17/01/568821701.db2.gz	NJNZFWAHEHCFHP-GOSISDBHSA-N	1	2	404.869	5.066	50	30		HKEALO
O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cc(Cl)ccc1F	ZINC000082098400	568821704	/nfs/dbraw/zinc/82/17/04/568821704.db2.gz	NJNZFWAHEHCFHP-GOSISDBHSA-N	1	2	404.869	5.066	50	30		HKEALO
O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(Cl)c1Cl	ZINC000082107523	527587176	/nfs/dbraw/zinc/58/71/76/527587176.db2.gz	ZQRYKPOWHHHHJI-QGZVFWFLSA-N	1	2	421.324	5.580	50	30		HKEALO
O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(Cl)c1Cl	ZINC000082107523	527587182	/nfs/dbraw/zinc/58/71/82/527587182.db2.gz	ZQRYKPOWHHHHJI-QGZVFWFLSA-N	1	2	421.324	5.580	50	30		HKEALO
O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(Cl)c1Cl	ZINC000082107524	568821845	/nfs/dbraw/zinc/82/18/45/568821845.db2.gz	ZQRYKPOWHHHHJI-KRWDZBQOSA-N	1	2	421.324	5.580	50	30		HKEALO
O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(Cl)c1Cl	ZINC000082107524	568821846	/nfs/dbraw/zinc/82/18/46/568821846.db2.gz	ZQRYKPOWHHHHJI-KRWDZBQOSA-N	1	2	421.324	5.580	50	30		HKEALO
Brc1ccc(NC=CC=CC=[NH+]c2ccc(Br)cc2)cc1	ZINC000084459772	559054298	/nfs/dbraw/zinc/05/42/98/559054298.db2.gz	LCGIWYLFITWHBL-YTLURPJLSA-N	1	2	406.121	6.096	50	30		HKEALO
COc1ccc([C@@]2([NH+]3CCCC3)Oc3ccccc3C(C#Cc3ccccc3)=C2C)cc1	ZINC000096286810	568719277	/nfs/dbraw/zinc/71/92/77/568719277.db2.gz	RJOMLGVKBRGWHN-LJAQVGFWSA-N	1	2	421.540	5.862	50	30		HKEALO
COc1ccc([C@]2([NH+]3CCCC3)Oc3ccccc3C(C#Cc3ccccc3)=C2C)cc1	ZINC000096286811	568719173	/nfs/dbraw/zinc/71/91/73/568719173.db2.gz	RJOMLGVKBRGWHN-GDLZYMKVSA-N	1	2	421.540	5.862	50	30		HKEALO
C=CC[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)cc(F)c1	ZINC000096299896	568723031	/nfs/dbraw/zinc/72/30/31/568723031.db2.gz	ZONZNYYLUKWXTQ-UHFFFAOYSA-N	1	2	420.425	6.022	50	30		HKEALO
C=CC[N@@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)cc(F)c1	ZINC000096299896	568723034	/nfs/dbraw/zinc/72/30/34/568723034.db2.gz	ZONZNYYLUKWXTQ-UHFFFAOYSA-N	1	2	420.425	6.022	50	30		HKEALO
N#Cc1cccc(/C=C2\C[NH+](C3CCCCC3)C/C(=C\c3cccc(C#N)c3)C2=O)c1	ZINC000096314577	568725461	/nfs/dbraw/zinc/72/54/61/568725461.db2.gz	PGAHWBBCRMUAMG-KOJZRSEWSA-N	1	2	407.517	5.114	50	30		HKEALO
N#Cc1cccc(/C=C2/C[NH+](C3CCCCC3)C/C(=C/c3cccc(C#N)c3)C2=O)c1	ZINC000096314579	568725483	/nfs/dbraw/zinc/72/54/83/568725483.db2.gz	PGAHWBBCRMUAMG-MQDDAKQZSA-N	1	2	407.517	5.114	50	30		HKEALO
Cc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1	ZINC000096319766	568728318	/nfs/dbraw/zinc/72/83/18/568728318.db2.gz	JJWKHLIAUCBBIR-OHYPFYFLSA-N	1	2	423.560	5.375	50	30		HKEALO
CCCCCCCc1ccc(C(=O)Cn2c3ccccc3[nH+]c2NCCCO)cc1	ZINC000097944154	558950958	/nfs/dbraw/zinc/95/09/58/558950958.db2.gz	QXWQFZOLGZTQFP-UHFFFAOYSA-N	1	2	407.558	5.226	50	30		HKEALO
C=CCc1cccc(CNc2[nH+]c3ccccc3n2CCCCCCCCC)c1O	ZINC000097952615	558865081	/nfs/dbraw/zinc/86/50/81/558865081.db2.gz	QDEUKZPVWPHDLJ-UHFFFAOYSA-N	1	2	405.586	6.833	50	30		HKEALO
CCCCCCCC(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2CC)CC1	ZINC000098021292	559021940	/nfs/dbraw/zinc/02/19/40/559021940.db2.gz	OFIUEDCMVWEQOY-UHFFFAOYSA-N	1	2	422.617	5.332	50	30		HKEALO
CCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C)c2)CC1	ZINC000098021582	559021935	/nfs/dbraw/zinc/02/19/35/559021935.db2.gz	LFUIBTDRXFWPCR-UHFFFAOYSA-N	1	2	422.617	5.002	50	30		HKEALO
CCN(CC)c1ccc(/C=[NH+]/c2c(C)c3ccc(N(CC)CC)cc3oc2=O)c(O)c1	ZINC000100500395	559135819	/nfs/dbraw/zinc/13/58/19/559135819.db2.gz	PHPINWQYWMMFJS-WGOQTCKBSA-N	1	2	421.541	5.250	50	30		HKEALO
CCc1ccc2oc(-c3cc(/[NH+]=C/C=C/c4cccc([N+](=O)[O-])c4)ccc3O)nc2c1	ZINC000100502831	559135941	/nfs/dbraw/zinc/13/59/41/559135941.db2.gz	LTTKHXRRIPMKNL-MLZQUUFASA-N	1	2	413.433	6.087	50	30		HKEALO
CCCCCCCn1c2ccccc2n(C[C@H](O)c2ccc(Cl)c(Cl)c2)c1=[NH2+]	ZINC000100573127	559230707	/nfs/dbraw/zinc/23/07/07/559230707.db2.gz	LQYFWWOJOQWYQD-NRFANRHFSA-N	1	2	420.384	5.933	50	30		HKEALO
CCCCCCCn1c2ccccc2n(C[C@@H](O)c2ccc(Cl)c(Cl)c2)c1=[NH2+]	ZINC000100573129	559230712	/nfs/dbraw/zinc/23/07/12/559230712.db2.gz	LQYFWWOJOQWYQD-OAQYLSRUSA-N	1	2	420.384	5.933	50	30		HKEALO
CCCCCCCN1c2ccccc2[N@@H+](CC(=O)c2ccc(Cl)c(Cl)c2)C1=N	ZINC000100575226	559230730	/nfs/dbraw/zinc/23/07/30/559230730.db2.gz	GFFZKLYFMJMWFK-UHFFFAOYSA-N	1	2	418.368	6.082	50	30		HKEALO
CCCCCCCN1c2ccccc2[N@H+](CC(=O)c2ccc(Cl)c(Cl)c2)C1=N	ZINC000100575226	559230731	/nfs/dbraw/zinc/23/07/31/559230731.db2.gz	GFFZKLYFMJMWFK-UHFFFAOYSA-N	1	2	418.368	6.082	50	30		HKEALO
CCCCCCCCCCCCSC(Nc1ccccc1)=[NH+]Cc1ccc(C)cc1	ZINC000100604122	559136941	/nfs/dbraw/zinc/13/69/41/559136941.db2.gz	OBOJOQCGMMJZCX-UHFFFAOYSA-N	1	2	424.698	8.426	50	30		HKEALO
N#Cc1c(/[NH+]=C/N2CCCC2)n(Cc2ccco2)c(-c2ccccc2)c1-c1ccccc1	ZINC000100992318	560766069	/nfs/dbraw/zinc/76/60/69/560766069.db2.gz	CMKXOCLHOSFRSZ-ZTKZIYFRSA-N	1	2	420.516	6.091	50	30		HKEALO
CCCCCCCC[C@@H](C)N1CCc2cc([NH2+][C@@H](C)CCCCCCCC)ccc21	ZINC000101018001	569363506	/nfs/dbraw/zinc/36/35/06/569363506.db2.gz	UHQNAXIWFPAWJU-LOSJGSFVSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@@H](C)[N@H+]1CCc2cc(N[C@@H](C)CCCCCCCC)ccc21	ZINC000101018001	569363507	/nfs/dbraw/zinc/36/35/07/569363507.db2.gz	UHQNAXIWFPAWJU-LOSJGSFVSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@@H](C)[N@@H+]1CCc2cc(N[C@@H](C)CCCCCCCC)ccc21	ZINC000101018001	569363508	/nfs/dbraw/zinc/36/35/08/569363508.db2.gz	UHQNAXIWFPAWJU-LOSJGSFVSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@@H](C)[NH2+]c1ccc2c(c1)CCN2[C@H](C)CCCCCCCC	ZINC000101018003	569363482	/nfs/dbraw/zinc/36/34/82/569363482.db2.gz	UHQNAXIWFPAWJU-JWQCQUIFSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@@H](C)Nc1ccc2c(c1)CC[N@@H+]2[C@H](C)CCCCCCCC	ZINC000101018003	569363483	/nfs/dbraw/zinc/36/34/83/569363483.db2.gz	UHQNAXIWFPAWJU-JWQCQUIFSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@@H](C)Nc1ccc2c(c1)CC[N@H+]2[C@H](C)CCCCCCCC	ZINC000101018003	569363484	/nfs/dbraw/zinc/36/34/84/569363484.db2.gz	UHQNAXIWFPAWJU-JWQCQUIFSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCCCCCCCCCC[NH+]1C=CC(=CC=C2C=CC(=O)C=C2)C=C1	ZINC000102034120	560807487	/nfs/dbraw/zinc/80/74/87/560807487.db2.gz	COAHDZRNPNIUKC-UHFFFAOYSA-N	1	2	421.669	8.359	50	30		HKEALO
CCCCCCC[C@@H]1C(=O)C[C@H](c2ccc(OC)cc2)[NH2+][C@@H]1c1ccc(OC)cc1	ZINC000102068221	560807681	/nfs/dbraw/zinc/80/76/81/560807681.db2.gz	MQYJBRIBYJJYCI-DGWZTRNLSA-N	1	2	409.570	6.025	50	30		HKEALO
CCCCCCC[C@@H]1C(=O)C[C@@H](c2ccc(OC)cc2)[NH2+][C@@H]1c1ccc(OC)cc1	ZINC000102068229	560807672	/nfs/dbraw/zinc/80/76/72/560807672.db2.gz	MQYJBRIBYJJYCI-RMTZWNOUSA-N	1	2	409.570	6.025	50	30		HKEALO
CCCCCCC[C@@H]1C(=O)C[C@@H](c2ccc(OC)cc2)[NH2+][C@H]1c1ccc(OC)cc1	ZINC000102128961	560807940	/nfs/dbraw/zinc/80/79/40/560807940.db2.gz	MQYJBRIBYJJYCI-USZFVNFHSA-N	1	2	409.570	6.025	50	30		HKEALO
CCCCCCCC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(C)cc2)CC1	ZINC000102992332	560836607	/nfs/dbraw/zinc/83/66/07/560836607.db2.gz	XWCXPJDSUBUCMR-UHFFFAOYSA-N	1	2	422.617	5.002	50	30		HKEALO
CCCCCCCC[C@@H](C)[NH2+]c1ccc2c(c1)CCN2[C@@H](C)CCCCCCCC	ZINC000104238805	569013187	/nfs/dbraw/zinc/01/31/87/569013187.db2.gz	UHQNAXIWFPAWJU-RPBOFIJWSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@@H](C)Nc1ccc2c(c1)CC[N@@H+]2[C@@H](C)CCCCCCCC	ZINC000104238805	569013188	/nfs/dbraw/zinc/01/31/88/569013188.db2.gz	UHQNAXIWFPAWJU-RPBOFIJWSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@@H](C)Nc1ccc2c(c1)CC[N@H+]2[C@@H](C)CCCCCCCC	ZINC000104238805	569013189	/nfs/dbraw/zinc/01/31/89/569013189.db2.gz	UHQNAXIWFPAWJU-RPBOFIJWSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@H](C)[NH2+]c1ccc2c(c1)CCN2[C@@H](C)CCCCCCCC	ZINC000104238811	569013162	/nfs/dbraw/zinc/01/31/62/569013162.db2.gz	UHQNAXIWFPAWJU-DQEYMECFSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@H](C)Nc1ccc2c(c1)CC[N@@H+]2[C@@H](C)CCCCCCCC	ZINC000104238811	569013163	/nfs/dbraw/zinc/01/31/63/569013163.db2.gz	UHQNAXIWFPAWJU-DQEYMECFSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCCCCC[C@H](C)Nc1ccc2c(c1)CC[N@H+]2[C@@H](C)CCCCCCCC	ZINC000104238811	569013164	/nfs/dbraw/zinc/01/31/64/569013164.db2.gz	UHQNAXIWFPAWJU-DQEYMECFSA-N	1	2	414.722	8.739	50	30		HKEALO
CCCCSc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCC(C)CC3)C2=O)cc1	ZINC000104427988	560851326	/nfs/dbraw/zinc/85/13/26/560851326.db2.gz	XJVLXISLUYUGFZ-LCUIJRPUSA-N	1	2	421.610	5.736	50	30		HKEALO
CCCCCOc1ccc(/N=C2/c3ccccc3N(C[NH+]3CCCCC3)C2=O)cc1	ZINC000226756940	559273799	/nfs/dbraw/zinc/27/37/99/559273799.db2.gz	DTXKJWFHZLZTOG-LCUIJRPUSA-N	1	2	405.542	5.166	50	30		HKEALO
Clc1ccccc1C[NH+]1CCN(N=Cc2cccc(Oc3ccccc3)c2)CC1	ZINC000244787530	569370199	/nfs/dbraw/zinc/37/01/99/569370199.db2.gz	PYRLZHYFPZPDCN-UHFFFAOYSA-N	1	2	405.929	5.284	50	30		HKEALO
C[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/C1=Cc3ccccc3O[C@H]1C)O2	ZINC000245241975	569370480	/nfs/dbraw/zinc/37/04/80/569370480.db2.gz	VLNUFZKTWCXVTO-FWTKZUDYSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/C1=Cc3ccccc3O[C@H]1C)O2	ZINC000245241975	569370481	/nfs/dbraw/zinc/37/04/81/569370481.db2.gz	VLNUFZKTWCXVTO-FWTKZUDYSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
C[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/C1=Cc3ccccc3O[C@H]1C)O2	ZINC000245241976	569370468	/nfs/dbraw/zinc/37/04/68/569370468.db2.gz	VLNUFZKTWCXVTO-LKPXGQAVSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1O)C(=O)/C(=C/C1=Cc3ccccc3O[C@H]1C)O2	ZINC000245241976	569370469	/nfs/dbraw/zinc/37/04/69/569370469.db2.gz	VLNUFZKTWCXVTO-LKPXGQAVSA-N	1	2	417.505	5.090	50	30	biogenic	HKEALO
CN1c2ccccc2C(C)(C)/C1=C\C=[NH+]c1ccc(I)cc1	ZINC000252511431	569291766	/nfs/dbraw/zinc/29/17/66/569291766.db2.gz	GRYFTEDLRJINBW-DCADJGDDSA-N	1	2	402.279	5.305	50	30		HKEALO
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1[NH+]=C/C=C\c1ccc([N+](=O)[O-])cc1	ZINC000252591329	569295615	/nfs/dbraw/zinc/29/56/15/569295615.db2.gz	AZQYFRXPXGIPQK-QPZKLWCQSA-N	1	2	417.852	6.781	50	30		HKEALO
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1[NH+]=C/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000252591330	569295607	/nfs/dbraw/zinc/29/56/07/569295607.db2.gz	AZQYFRXPXGIPQK-VVZHITDXSA-N	1	2	417.852	6.781	50	30		HKEALO
C(/C=C/c1ccc2c(c1)OCO2)=[NH+]c1ccc2oc(-c3cccc4ccccc43)nc2c1	ZINC000252595805	569296403	/nfs/dbraw/zinc/29/64/03/569296403.db2.gz	CDRVNFMUYQNZHE-DQVYDLFNSA-N	1	2	418.452	6.792	50	30		HKEALO
C(/C=C\c1ccc2c(c1)OCO2)=[NH+]c1ccc2oc(-c3cccc4ccccc43)nc2c1	ZINC000252595808	569296385	/nfs/dbraw/zinc/29/63/85/569296385.db2.gz	CDRVNFMUYQNZHE-UXTUZXLASA-N	1	2	418.452	6.792	50	30		HKEALO
Brc1ccc(/C=C/C=[NH+]c2cccc(-c3nc4ccccc4o3)c2)cc1	ZINC000252603731	569297263	/nfs/dbraw/zinc/29/72/63/569297263.db2.gz	FTJNKMIPBWPXJL-FGPAFIPDSA-N	1	2	403.279	6.673	50	30		HKEALO
Brc1ccc(/C=C\C=[NH+]c2cccc(-c3nc4ccccc4o3)c2)cc1	ZINC000252603733	569297251	/nfs/dbraw/zinc/29/72/51/569297251.db2.gz	FTJNKMIPBWPXJL-IVDZCBBXSA-N	1	2	403.279	6.673	50	30		HKEALO
CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]c1ccc(I)cc1	ZINC000252606361	569297497	/nfs/dbraw/zinc/29/74/97/569297497.db2.gz	GRYFTEDLRJINBW-WKVOYQFPSA-N	1	2	402.279	5.305	50	30		HKEALO
C[N@@H+](Cc1ccccc1)CN1c2ccccc2C(=Nc2cccc(C(F)(F)F)c2)C1=O	ZINC000252609342	569298154	/nfs/dbraw/zinc/29/81/54/569298154.db2.gz	HRYOPRHJQMODSE-UHFFFAOYSA-N	1	2	423.438	5.262	50	30		HKEALO
C[N@H+](Cc1ccccc1)CN1c2ccccc2C(=Nc2cccc(C(F)(F)F)c2)C1=O	ZINC000252609342	569298156	/nfs/dbraw/zinc/29/81/56/569298156.db2.gz	HRYOPRHJQMODSE-UHFFFAOYSA-N	1	2	423.438	5.262	50	30		HKEALO
Cc1cccc(N2CCCC2=[NH+]c2c3c(nc4ccccc42)N(c2ccccc2)CC3)c1	ZINC000252611744	569300434	/nfs/dbraw/zinc/30/04/34/569300434.db2.gz	IMTDYZQHCQIGGN-UHFFFAOYSA-N	1	2	418.544	6.568	50	30		HKEALO
CCc1ccc2oc(-c3cc([NH+]=C/C=C/c4cccc([N+](=O)[O-])c4)ccc3O)nc2c1	ZINC000252619895	569303848	/nfs/dbraw/zinc/30/38/48/569303848.db2.gz	LTTKHXRRIPMKNL-DJBTXWDTSA-N	1	2	413.433	6.087	50	30		HKEALO
CCc1ccc2oc(-c3cc([NH+]=C/C=C\c4cccc([N+](=O)[O-])c4)ccc3O)nc2c1	ZINC000252619896	569303857	/nfs/dbraw/zinc/30/38/57/569303857.db2.gz	LTTKHXRRIPMKNL-SPTIIUGZSA-N	1	2	413.433	6.087	50	30		HKEALO
Cc1ccc(N=C(C(=[NH+]c2ccc(C)cc2)N2CCCCC2)N2CCCCC2)cc1	ZINC000252623903	569309142	/nfs/dbraw/zinc/30/91/42/569309142.db2.gz	PBXSADRRKDYAQH-UHFFFAOYSA-N	1	2	402.586	6.035	50	30		HKEALO
CCN(CC)c1ccc(C=[NH+]c2c(C)c3ccc(N(CC)CC)cc3oc2=O)c(O)c1	ZINC000252624155	569309533	/nfs/dbraw/zinc/30/95/33/569309533.db2.gz	PHPINWQYWMMFJS-UHFFFAOYSA-N	1	2	421.541	5.250	50	30		HKEALO
CC(C)(C)c1ccc(-c2nc3cc([NH+]=C/C=C/c4ccc5c(c4)OCO5)ccc3o2)cc1	ZINC000252631846	569313288	/nfs/dbraw/zinc/31/32/88/569313288.db2.gz	VNDYLDBDHQIQJO-DQVYDLFNSA-N	1	2	424.500	6.937	50	30		HKEALO
CC(C)(C)c1ccc(-c2nc3cc([NH+]=C/C=C\c4ccc5c(c4)OCO5)ccc3o2)cc1	ZINC000252631847	569313265	/nfs/dbraw/zinc/31/32/65/569313265.db2.gz	VNDYLDBDHQIQJO-UXTUZXLASA-N	1	2	424.500	6.937	50	30		HKEALO
CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1	ZINC000252634823	569316874	/nfs/dbraw/zinc/31/68/74/569316874.db2.gz	WRLJFFYKDXDRER-UHFFFAOYSA-N	1	2	413.478	5.067	50	30		HKEALO
Clc1ccc([NH+]=C(c2ccccc2)N(c2ccccc2)c2ccc(Cl)cc2)cc1	ZINC000252635680	569317173	/nfs/dbraw/zinc/31/71/73/569317173.db2.gz	WZJWLCYVLREZNK-UHFFFAOYSA-N	1	2	417.339	7.910	50	30		HKEALO
Oc1ccc([NH+]=C/C=C\c2ccc(Br)cc2)cc1-c1nc2ccccc2o1	ZINC000252635762	569317245	/nfs/dbraw/zinc/31/72/45/569317245.db2.gz	XAUSYZSCEAXHLO-KAVOMJSMSA-N	1	2	419.278	6.379	50	30		HKEALO
Oc1ccc([NH+]=C/C=C/c2ccc(Br)cc2)cc1-c1nc2ccccc2o1	ZINC000252635763	569317300	/nfs/dbraw/zinc/31/73/00/569317300.db2.gz	XAUSYZSCEAXHLO-SKDFXZMKSA-N	1	2	419.278	6.379	50	30		HKEALO
Clc1ccc(CON=C(c2ccc(Cl)cc2)c2ccccc2-n2cc[nH+]c2)cc1	ZINC000252638423	569317509	/nfs/dbraw/zinc/31/75/09/569317509.db2.gz	YCEYAJNUOJLISZ-UHFFFAOYSA-N	1	2	422.315	6.148	50	30		HKEALO
Oc1ccc([NH+]=C/C=C/c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2o1	ZINC000252642536	569318789	/nfs/dbraw/zinc/31/87/89/569318789.db2.gz	ZNBUUOWBPBUOOA-BLHKWVJFSA-N	1	2	409.272	6.923	50	30		HKEALO
Oc1ccc([NH+]=C/C=C\c2ccc(Cl)cc2Cl)cc1-c1nc2ccccc2o1	ZINC000252642537	569318813	/nfs/dbraw/zinc/31/88/13/569318813.db2.gz	ZNBUUOWBPBUOOA-OHKTVLNTSA-N	1	2	409.272	6.923	50	30		HKEALO
Cc1ccc(O)c(/C=[NH+]/C[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@@]32C)c1	ZINC000253498766	569381900	/nfs/dbraw/zinc/38/19/00/569381900.db2.gz	RHCQKTVYOJLSRN-DCRGHNIZSA-N	1	2	423.641	6.283	50	30	biogenic	HKEALO
Cc1ccc(O)c(/C=[NH+]/C[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)c1	ZINC000253498767	525333559	/nfs/dbraw/zinc/33/35/59/525333559.db2.gz	RHCQKTVYOJLSRN-MQEIRJTCSA-N	1	2	423.641	6.283	50	30	biogenic	HKEALO
Clc1ccccc1C[NH+]1CCN(N=Cc2c3ccccc3cc3ccccc32)CC1	ZINC000254838221	568881141	/nfs/dbraw/zinc/88/11/41/568881141.db2.gz	IFXSCDOYHRYSCK-UHFFFAOYSA-N	1	2	413.952	5.798	50	30		HKEALO
O=C(CCc1ccc(OC(F)F)cc1)Nc1ccccc1-c1[nH+]cc2n1CCCC2	ZINC000328593624	569415526	/nfs/dbraw/zinc/41/55/26/569415526.db2.gz	PJRCKDKFROUXRZ-UHFFFAOYSA-N	1	2	411.452	5.709	50	30		HKEALO
CCOc1ccc([NH+]=C(C)/C=C2/SC=C(c3ccccc3)N2c2ccccc2)cc1	ZINC000377833858	571211607	/nfs/dbraw/zinc/21/16/07/571211607.db2.gz	OGZFRXYAPBVMRJ-FMYRTUAXSA-N	1	2	412.558	7.271	50	30		HKEALO
CCOc1ccc([NH+]=C(C)/C=C2\SC=C(c3ccccc3)N2c2ccccc2)cc1	ZINC000377833859	571211927	/nfs/dbraw/zinc/21/19/27/571211927.db2.gz	OGZFRXYAPBVMRJ-WSMLJMLJSA-N	1	2	412.558	7.271	50	30		HKEALO
CCN1c2ccccc2S/C1=C/C1=C/C(=C\C=[NH+]c2ccccc2)CC(C)(C)C1	ZINC000685944342	568722606	/nfs/dbraw/zinc/72/26/06/568722606.db2.gz	DTDVFFBHBKAYDY-LNERQUSBSA-N	1	2	400.591	7.535	50	30		HKEALO
CCN1c2ccccc2S/C1=C\C1=C/C(=C\C=[NH+]c2ccccc2)CC(C)(C)C1	ZINC000685944345	568722579	/nfs/dbraw/zinc/72/25/79/568722579.db2.gz	DTDVFFBHBKAYDY-MUDTZFMQSA-N	1	2	400.591	7.535	50	30		HKEALO
CCN1c2ccccc2S/C1=C/C1=C/C(=C/C=[NH+]c2ccccc2)CC(C)(C)C1	ZINC000685944346	568722422	/nfs/dbraw/zinc/72/24/22/568722422.db2.gz	DTDVFFBHBKAYDY-QYISGSSXSA-N	1	2	400.591	7.535	50	30		HKEALO
CCN1c2ccccc2S/C1=C\C1=C/C(=C/C=[NH+]c2ccccc2)CC(C)(C)C1	ZINC000685944347	568722416	/nfs/dbraw/zinc/72/24/16/568722416.db2.gz	DTDVFFBHBKAYDY-QYXAYUHHSA-N	1	2	400.591	7.535	50	30		HKEALO