smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC(C)(C)[C@H](C(=O)OC)[C@H](O)c1ccc(OCc2ccccc2)cc1OCC=C(C)C	ZINC000071973900	518682493	/nfs/dbraw/zinc/68/24/93/518682493.db2.gz	FAJUZELWJXCGBQ-LOSJGSFVSA-N	0	0	438.564	5.645	10	30		IKEERN
CC(C)(C)[C@H]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)cc2C1	ZINC000020467862	518978962	/nfs/dbraw/zinc/97/89/62/518978962.db2.gz	DCCPJHXWBWCOFH-HNNXBMFYSA-N	0	0	448.419	6.142	10	30		IKEERN
CCCCCCCC/C=C/CCCCCCCC(=O)O[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000060037235	519968137	/nfs/dbraw/zinc/96/81/37/519968137.db2.gz	OKCYUHYFKODCNJ-OUKQBFOZSA-O	0	0	448.605	6.390	10	30	in-vitro	IKEERN
CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CO)NC(=O)CCCCCCC	ZINC000043066580	520005779	/nfs/dbraw/zinc/00/57/79/520005779.db2.gz	LGOFBZUQIUVJFS-JWQCQUIFSA-N	0	0	427.714	6.666	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cc(Cl)ccc3Cl)c(C)c2s1	ZINC000078397740	520182145	/nfs/dbraw/zinc/18/21/45/520182145.db2.gz	CZHPWYZMAGTELT-OPEKNORGSA-N	0	0	435.380	6.670	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cc4ccccc4cc3OC)c(C)c2s1	ZINC000078400540	520183112	/nfs/dbraw/zinc/18/31/12/520183112.db2.gz	FJFPQBXTNBLYIN-RWPZCVJISA-N	0	0	446.576	6.525	10	30		IKEERN
CC/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C/c1ccc(Oc2ccccc2)cc1	ZINC000012603112	520209551	/nfs/dbraw/zinc/20/95/51/520209551.db2.gz	RSNLHOWADFMZAW-UPKSYYNSSA-N	0	0	444.516	5.720	10	30		IKEERN
CCCCO[C@@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103539397	520822548	/nfs/dbraw/zinc/82/25/48/520822548.db2.gz	KJCKRWOXJGZHJF-SSDOTTSWSA-N	0	0	432.245	5.607	10	30		IKEERN
CC1CCN(S(=O)(=O)c2ccc(/N=C\c3ccc(OCc4ccccc4)cc3)cc2)CC1	ZINC000012573081	521029460	/nfs/dbraw/zinc/02/94/60/521029460.db2.gz	NKCITKHYUNEISH-DIBXZPPDSA-N	0	0	448.588	5.437	10	30		IKEERN
COc1cc(/C=C2\CCC/C(=C/c3cc(O)c(OC)c(Cl)c3)C2=O)cc(Cl)c1O	ZINC000033457456	521963793	/nfs/dbraw/zinc/96/37/93/521963793.db2.gz	TYDRJXNCYVKYQC-GEMWTQJRSA-N	0	0	435.303	5.642	10	30		IKEERN
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C	ZINC000026522206	522157165	/nfs/dbraw/zinc/15/71/65/522157165.db2.gz	KHCJJTDZYYBWIM-NAFDTNBJSA-N	0	0	440.580	5.036	10	30		IKEERN
COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3)c2C)S/C1=N/c1ccccc1	ZINC000101695380	523787369	/nfs/dbraw/zinc/78/73/69/523787369.db2.gz	YAQQDEQVRJHYNY-AOUVVKEYSA-N	0	0	431.561	5.345	10	30		IKEERN
CCc1ccc(/N=C2\S/C(=C\c3ccc(OCc4ccccc4)cc3)C(=O)N2C)cc1	ZINC000038535130	523874945	/nfs/dbraw/zinc/87/49/45/523874945.db2.gz	LZGBADTYMHYUER-HXNPFYCNSA-N	0	0	428.557	6.062	10	30		IKEERN
COc1ccc(CCNC(C)=C/N=C2/N=C(Nc3ccc(F)c(Cl)c3)S2)cc1OC	ZINC000058970780	523943620	/nfs/dbraw/zinc/94/36/20/523943620.db2.gz	ZJPZQEIGPKALGZ-SEYXRHQNSA-N	0	0	448.951	5.061	10	30		IKEERN
COc1ccccc1/N=C1/SCCCN1C(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3	ZINC000013098611	524328951	/nfs/dbraw/zinc/32/89/51/524328951.db2.gz	WJQBTRQHJWKXAD-QKEWGDHZSA-N	0	0	433.577	5.568	10	30		IKEERN
Cc1ccccc1C1N=NC(=S)N1N=Cc1ccc(-c2ccccc2Br)o1	ZINC000012485549	525015053	/nfs/dbraw/zinc/01/50/53/525015053.db2.gz	UBKLOJJFDUTICO-WSDLNYQXSA-N	0	0	439.338	5.447	10	30		IKEERN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1cccc(Cl)c1Cl)C2=O	ZINC000118919571	525351391	/nfs/dbraw/zinc/35/13/91/525351391.db2.gz	YGBQOUNQDOEMKJ-UYGGEKGSSA-N	0	0	445.430	6.880	10	30		IKEERN
O=C(Oc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1)c1ccc(Cl)cc1Cl	ZINC000100392954	526439224	/nfs/dbraw/zinc/43/92/24/526439224.db2.gz	HKTREAXSELOJGV-XDHOZWIPSA-N	0	0	438.266	5.557	10	30		IKEERN
Clc1ccc(COc2ccc(C=NNc3nc4ccccc4s3)cc2)c(Cl)c1	ZINC000033395418	526949826	/nfs/dbraw/zinc/94/98/26/526949826.db2.gz	YRILAAGUUZKFFU-MSXFZWOLSA-N	0	0	428.344	6.628	10	30		IKEERN
O=C(Nc1cccc(Cl)c1)c1cccc(/N=C/c2c3ccccc3cc3ccccc32)c1	ZINC000095082139	527344113	/nfs/dbraw/zinc/34/41/13/527344113.db2.gz	NNEWHKGHARUMGS-UXHLAJHPSA-N	0	0	434.926	7.649	10	30		IKEERN
O=[N+]([O-])c1ccc(NN=Cc2ccc(Sc3cccc4cccnc43)c([N+](=O)[O-])c2)cc1	ZINC000059392006	527361455	/nfs/dbraw/zinc/36/14/55/527361455.db2.gz	XXLWVDGTMPHZTG-OYKKKHCWSA-N	0	0	445.460	5.648	10	30		IKEERN
O=C(/C=C/O/C=C\C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	ZINC000033374017	527597735	/nfs/dbraw/zinc/59/77/35/527597735.db2.gz	RJBDQJSLZXNNDS-DSOJMZEYSA-N	0	0	436.099	5.321	10	30		IKEERN
O=C(/C=C/c1nnsc1N1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1	ZINC000013517512	527650614	/nfs/dbraw/zinc/65/06/14/527650614.db2.gz	SUHNYIGYHJNVSM-OUKQBFOZSA-N	0	0	439.584	6.047	10	30		IKEERN
CC(C)=CCC[C@@H](C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3	ZINC000005158721	556675831	/nfs/dbraw/zinc/67/58/31/556675831.db2.gz	BDXXTCGLJBYHHM-QHWOOOGRSA-N	0	0	440.712	7.658	10	30	biogenic	IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(OC)c(Cl)c3)c(C)c2s1	ZINC000078400584	557004166	/nfs/dbraw/zinc/00/41/66/557004166.db2.gz	KXYJAMVQCBIQOU-BRJLIKDPSA-N	0	0	430.961	6.025	10	30		IKEERN
C=CC/N=c1/scc(-c2ccc(-c3ccccc3)cc2)n1NC(=O)Nc1ccccc1	ZINC000100060944	557077759	/nfs/dbraw/zinc/07/77/59/557077759.db2.gz	RTWIZDYABLYMER-OCEACIFDSA-N	0	0	426.545	5.746	10	30		IKEERN
Cc1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc1-c1ccccc1	ZINC000103619972	557317034	/nfs/dbraw/zinc/31/70/34/557317034.db2.gz	LZDLLUJDADACHZ-UHFFFAOYSA-N	0	0	436.299	5.525	10	30		IKEERN
CO/N=C(\C)[C@H]1/C(=N/OC)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118914455	557405182	/nfs/dbraw/zinc/40/51/82/557405182.db2.gz	KLCZPBNZZJGNRW-PBFFWNRLSA-N	0	0	432.605	5.212	10	30		IKEERN
CC1=CC(=O)C(=O)C2=C1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C	ZINC000005707394	562944507	/nfs/dbraw/zinc/94/45/07/562944507.db2.gz	LLWMPGSQZXZZAE-PIWOKPEGSA-N	0	0	426.597	5.147	10	30		IKEERN
N#Cc1c(=O)n(Cc2ccccc2)c(SCc2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000034768752	563087115	/nfs/dbraw/zinc/08/71/15/563087115.db2.gz	ZNDJJRXYSLPQCX-UHFFFAOYSA-N	0	0	443.959	5.776	10	30		IKEERN
O=C(OCC#CCSc1nnc(-c2cccc3ccccc32)o1)c1ccc(F)c(F)c1	ZINC000036381500	563093798	/nfs/dbraw/zinc/09/37/98/563093798.db2.gz	PZFJYEFQIBGVIN-UHFFFAOYSA-N	0	0	436.439	5.121	10	30		IKEERN
CCCCCCCCCCS(=O)(=O)N[C@H](CCCCCC)COCC(F)(F)F	ZINC000043641034	563121137	/nfs/dbraw/zinc/12/11/37/563121137.db2.gz	PREYGVXOIXHGDO-LJQANCHMSA-N	0	0	431.605	5.964	10	30		IKEERN
CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CCCCC	ZINC000043888360	563121452	/nfs/dbraw/zinc/12/14/52/563121452.db2.gz	DAGYDJHSDMRWJX-URLMMPGGSA-N	0	0	440.797	9.501	10	30	endogenous,in-man	IKEERN
C=C1CC[C@H](OC(C)=O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C	ZINC000026522838	568862852	/nfs/dbraw/zinc/86/28/52/568862852.db2.gz	GZYBASLBGWILGA-SLHOCCLPSA-N	0	0	438.696	8.212	10	30		IKEERN
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@@]21C	ZINC000026522213	568862858	/nfs/dbraw/zinc/86/28/58/568862858.db2.gz	KHCJJTDZYYBWIM-QFMHBOOYSA-N	0	0	440.580	5.036	10	30		IKEERN
CCN1C(=O)C(C=Nc2ccccc2)=S=C1/C=C1\SC=C(c2ccccc2)N1CC	ZINC000585087097	568872799	/nfs/dbraw/zinc/87/27/99/568872799.db2.gz	PDAJQEZGOZGVNW-HCEOAANSSA-N	0	0	433.602	5.195	10	30		IKEERN
CCOc1ccc(/C=C2\SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)cc1OC	ZINC000252629593	569203927	/nfs/dbraw/zinc/20/39/27/569203927.db2.gz	UJPJRKNWBKBOKH-CMEWOCMCSA-N	0	0	436.577	6.031	10	30		IKEERN
C=CCOc1ccc(C2(c3ccc(OCC=C)cc3)c3ccccc3-c3ccccc32)cc1	ZINC000035920105	569248652	/nfs/dbraw/zinc/24/86/52/569248652.db2.gz	OAGAWNXQZROGRJ-UHFFFAOYSA-N	0	0	430.547	7.179	10	30		IKEERN
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@H]3C[C@H]3O[C@]32C1	ZINC000048533193	569258006	/nfs/dbraw/zinc/25/80/06/569258006.db2.gz	VEEBKUQFPONGGR-WHIDIKHZSA-N	0	0	444.700	7.171	10	30		IKEERN
C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)C(=O)CC[C@@]21C	ZINC000087493077	569262289	/nfs/dbraw/zinc/26/22/89/569262289.db2.gz	SCSPVSFAVCLWPP-ZHOZLNBLSA-N	0	0	444.700	6.319	10	30		IKEERN
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000250528443	569271134	/nfs/dbraw/zinc/27/11/34/569271134.db2.gz	RFCPTXGFYWKJJB-VKUYLFACSA-N	0	0	442.728	6.997	10	30	biogenic	IKEERN
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)[C@H](O)CC[C@@]21C	ZINC000263619262	569282422	/nfs/dbraw/zinc/28/24/22/569282422.db2.gz	XTMCMWDQTSZMIH-YPWQBZICSA-N	0	0	446.716	6.111	10	30		IKEERN
CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O	ZINC000059200542	574415333	/nfs/dbraw/zinc/41/53/33/574415333.db2.gz	LTVDFSLWFKLJDQ-DKGMKSHISA-N	0	0	446.716	7.761	10	30	endogenous,in-man	IKEERN
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O)C[C@@H](O)[C@@]34C)[C@@H]12	ZINC000095911669	290671198	/nfs/dbraw/zinc/67/11/98/290671198.db2.gz	SWEUJTWPRYKNNX-DZEONHSJSA-N	0	0	442.728	6.996	10	30	biogenic,in-vitro	IKEERN
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C	ZINC000004095803	290672379	/nfs/dbraw/zinc/67/23/79/290672379.db2.gz	HUNLTIZKNQDZEI-PGFZVWMDSA-N	0	0	426.729	8.025	10	30	biogenic,in-vitro	IKEERN
Cc1ccc2nc(N3CCN(C(=O)c4sc5ccccc5c4Cl)CC3)c(C#N)cc2c1	ZINC000001364134	132243911	/nfs/dbraw/zinc/24/39/11/132243911.db2.gz	GVHLJZMDLSCXGU-UHFFFAOYSA-N	0	0	446.963	5.245	10	30		IKEERN
CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)OC)c3)o2)S/C1=N\c1ccccc1	ZINC000101026616	517652168	/nfs/dbraw/zinc/65/21/68/517652168.db2.gz	QWXOSSDPZIQZOJ-PSYZWBJOSA-N	0	0	432.501	5.357	10	30		IKEERN
C=CCCC(=O)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1	ZINC000020535319	518694857	/nfs/dbraw/zinc/69/48/57/518694857.db2.gz	KIDRXLJFZORQKN-UHFFFAOYSA-N	0	0	445.540	6.003	10	30		IKEERN
C=CCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2	ZINC000020467886	518933127	/nfs/dbraw/zinc/93/31/27/518933127.db2.gz	YWQWZUIDMPMYDO-AWEZNQCLSA-N	0	0	431.001	5.721	10	30		IKEERN
CC(C)(C)[C@@H]1CCc2nc(SCC(=O)Nc3c(Cl)cccc3Cl)c(C#N)cc2C1	ZINC000020467861	518946881	/nfs/dbraw/zinc/94/68/81/518946881.db2.gz	DCCPJHXWBWCOFH-OAHLLOKOSA-N	0	0	448.419	6.142	10	30		IKEERN
CC(C)N1c2ccccc2/C(=C2/S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)C1=O	ZINC000019643904	519699410	/nfs/dbraw/zinc/69/94/10/519699410.db2.gz	ZLXNDITXEAJULI-MUWFNEMMSA-N	0	0	445.588	5.749	10	30		IKEERN
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@@]21C	ZINC000253617840	519980254	/nfs/dbraw/zinc/98/02/54/519980254.db2.gz	JKWKMORAXJQQSR-TWQGGIARSA-N	0	0	428.657	7.181	10	30		IKEERN
CCCCCCCCCCCC/C=C\[C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1	ZINC000072399734	519986884	/nfs/dbraw/zinc/98/68/84/519986884.db2.gz	DLMNRRXIJRNPTJ-IPDHDOBMSA-N	0	0	426.638	5.886	10	30	in-vitro	IKEERN
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](CC)CCCC	ZINC000100306005	519990863	/nfs/dbraw/zinc/99/08/63/519990863.db2.gz	FYFBAZOROQDDTN-CLJLJLNGSA-N	0	0	442.725	7.605	10	30		IKEERN
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000044418163	519996920	/nfs/dbraw/zinc/99/69/20/519996920.db2.gz	QYVZEPLDLPYECM-XUTLUUPISA-N	0	0	432.645	7.916	10	30	biogenic,in-vitro	IKEERN
CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](CO[P@@](=O)([O-])OCC[NH3+])O1	ZINC000085811094	520005184	/nfs/dbraw/zinc/00/51/84/520005184.db2.gz	GKQSDZOTWVJPLA-LEWJYISDSA-N	0	0	437.558	5.302	10	30		IKEERN
CCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)[C@@H]1COC(C)(C)O1	ZINC000103723460	520008214	/nfs/dbraw/zinc/00/82/14/520008214.db2.gz	LGWUPCHVFJGQAF-GPJHCHHRSA-N	0	0	428.654	6.110	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(Cl)c(Cl)c3)c(C)c2s1	ZINC000078397737	520182283	/nfs/dbraw/zinc/18/22/83/520182283.db2.gz	GSHWLMZZYVARPC-OPEKNORGSA-N	0	0	435.380	6.670	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(Cl)c(C)c3)c(C)c2s1	ZINC000078400649	520182645	/nfs/dbraw/zinc/18/26/45/520182645.db2.gz	KBIYHEUMJCNKTA-VULFUBBASA-N	0	0	444.988	6.090	10	30		IKEERN
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1Br	ZINC000044858692	520270464	/nfs/dbraw/zinc/27/04/64/520270464.db2.gz	FCODYTLSZVNGEA-UHFFFAOYSA-N	0	0	429.354	5.849	10	30		IKEERN
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)c1cccc(C(=O)c2ccccc2)c1	ZINC000071789493	520628138	/nfs/dbraw/zinc/62/81/38/520628138.db2.gz	KOWWUNWZCOKAIT-BJLQDIEVSA-N	0	0	428.315	5.617	10	30		IKEERN
CN(C)c1cc(C(F)(F)F)cc(-c2cccc(CC(=O)C=Nc3ccc(Cl)cc3)c2)n1	ZINC000095082532	522119712	/nfs/dbraw/zinc/11/97/12/522119712.db2.gz	BEEBLBRZSUAZAR-CCVNUDIWSA-N	0	0	445.872	6.001	10	30		IKEERN
Cc1c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]	ZINC000095671329	525552408	/nfs/dbraw/zinc/55/24/08/525552408.db2.gz	VJCYBERFEMQMFL-MDZDMXLPSA-N	0	0	427.413	5.222	10	30		IKEERN
COc1cccc(/C=N/c2ccc(Cc3ccc(/N=C\c4cccc(OC)c4)cc3)cc2)c1	ZINC000012574404	525776121	/nfs/dbraw/zinc/77/61/21/525776121.db2.gz	QZDBGEPMGMBZKT-IZDIRFCDSA-N	0	0	434.539	6.796	10	30		IKEERN
COc1cccc(C(=O)/C=C\c2ccc(COc3ccc(Br)cc3Cl)o2)c1	ZINC000035678136	525780791	/nfs/dbraw/zinc/78/07/91/525780791.db2.gz	AQCGNKYJOJMXEB-HJWRWDBZSA-N	0	0	447.712	6.179	10	30		IKEERN
Cc1ccc(C(=O)/C=C\c2ccc(COc3ccc(Br)cc3Cl)o2)cc1	ZINC000035678143	526014852	/nfs/dbraw/zinc/01/48/52/526014852.db2.gz	RIWKCTSTNKQPIB-KTKRTIGZSA-N	0	0	431.713	6.479	10	30		IKEERN
O=C1/C(=C/c2ccc(O)cc2)S/C(=N\c2ccccc2)N1CCc1c[nH]c2ccccc12	ZINC000038206573	526941366	/nfs/dbraw/zinc/94/13/66/526941366.db2.gz	WUBWAPCCYPOPQB-KKOPTWAASA-N	0	0	439.540	5.720	10	30		IKEERN
O=S(=O)(c1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1)N1CCCCC1	ZINC000012572431	527268955	/nfs/dbraw/zinc/26/89/55/527268955.db2.gz	RCKZRYMIWNDWHU-XHPQRKPJSA-N	0	0	434.561	5.191	10	30		IKEERN
FC(F)(Br)C(F)(F)CCOCCC(F)(F)C(F)(F)Br	ZINC000103538979	527660786	/nfs/dbraw/zinc/66/07/86/527660786.db2.gz	FCZVBJBZYKOBDT-UHFFFAOYSA-N	0	0	431.943	5.029	10	30		IKEERN
FC(F)(F)C(C(F)(F)F)C(F)(F)COCC(F)(F)C(C(F)(F)F)C(F)(F)F	ZINC000079370770	527661553	/nfs/dbraw/zinc/66/15/53/527661553.db2.gz	IDSHNKGQGBGNNA-UHFFFAOYSA-N	0	0	446.125	5.755	10	30		IKEERN
FC(F)(F)c1ccc(Cl)c(NC(=S)N=NCc2ccccc2C(F)(F)F)c1	ZINC000012624450	527683250	/nfs/dbraw/zinc/68/32/50/527683250.db2.gz	FGYCWERIGYPTAB-KTZMUZOWSA-N	0	0	425.785	6.109	10	30		IKEERN
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000254620099	574421879	/nfs/dbraw/zinc/42/18/79/574421879.db2.gz	KAIVGEVOBNIWLR-BJSBBKTCSA-N	0	0	428.657	5.705	10	30	endogenous,in-man	IKEERN
Brc1ccc2nc(N=NCc3ccc4c(c3)OCO4)cc(-c3ccccc3)c2c1	ZINC000008959022	556236472	/nfs/dbraw/zinc/23/64/72/556236472.db2.gz	CBMCCKSOFJHHMX-DHRITJCHSA-N	0	0	446.304	5.839	10	30		IKEERN
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F	ZINC000014299868	556412620	/nfs/dbraw/zinc/41/26/20/556412620.db2.gz	GHMKQBWHPQMXSH-UHFFFAOYSA-N	0	0	437.649	5.439	10	30	in-vitro	IKEERN
C=CCc1cccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2cccc(CC=C)c2O)c1O	ZINC000020161173	556993702	/nfs/dbraw/zinc/99/37/02/556993702.db2.gz	GCSOQTVZDUNLIC-UPKGHWAZSA-N	0	0	439.515	5.155	10	30		IKEERN
COc1ccc(OC)c(/C=C2/S/C(=N\C(=O)c3ccccc3)N(c3ccccc3)C2=O)c1	ZINC000020228821	557001391	/nfs/dbraw/zinc/00/13/91/557001391.db2.gz	NRYFYXKZUIUJRO-HNEFAFEWSA-N	0	0	444.512	5.021	10	30		IKEERN
Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2c(C)ccc3nccc(C)c32)cc1	ZINC000020368338	557012195	/nfs/dbraw/zinc/01/21/95/557012195.db2.gz	CCAKSPCTAOQVQS-JVWAILMASA-N	0	0	429.545	5.711	10	30		IKEERN
Cn1cc(C(Cc2ccccc2)N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21	ZINC000020428366	557016296	/nfs/dbraw/zinc/01/62/96/557016296.db2.gz	LRQSMSLRTBSDOL-DAFNUICNSA-N	0	0	429.436	5.054	10	30		IKEERN
COC(=O)c1c(O)c2ccccc2c(OC2=CC(=O)c3ccccc3C2=O)c1CC=C(C)C	ZINC000014688687	557284949	/nfs/dbraw/zinc/28/49/49/557284949.db2.gz	UERDSCMBQADHGN-UHFFFAOYSA-N	0	0	442.467	5.183	10	30		IKEERN
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@@]34C)[C@@H]12	ZINC000034239747	557285303	/nfs/dbraw/zinc/28/53/03/557285303.db2.gz	POKGESLRCWHPFR-GEWRCSBCSA-N	0	0	440.712	7.204	10	30	biogenic,in-vitro	IKEERN
C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S	ZINC000002905940	557312560	/nfs/dbraw/zinc/31/25/60/557312560.db2.gz	AQTGFZYVSHVTSY-ZDLGFXPLSA-N	0	0	436.385	5.960	10	30		IKEERN
CCCCCCCCc1c(C)nc(SCc2cc([N+](=O)[O-])ccc2OCC)[nH]c1=O	ZINC000103592082	557316723	/nfs/dbraw/zinc/31/67/23/557316723.db2.gz	GDUUCCBYBBZHLP-UHFFFAOYSA-N	0	0	433.574	5.993	10	30		IKEERN
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1c[nH]cn1	ZINC000106883387	557334572	/nfs/dbraw/zinc/33/45/72/557334572.db2.gz	NYLVUEIJJQQDBW-UHFFFAOYSA-N	0	0	436.118	5.240	10	30		IKEERN
N#Cc1cc(=O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2o1	ZINC000072190325	557339341	/nfs/dbraw/zinc/33/93/41/557339341.db2.gz	ANMRPVKNZDBSIX-UHFFFAOYSA-N	0	0	438.483	5.319	10	30		IKEERN
CO/N=C(\C)[C@H]1/C(=N/OC)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118914451	557405241	/nfs/dbraw/zinc/40/52/41/557405241.db2.gz	KLCZPBNZZJGNRW-RDVQYMIHSA-N	0	0	432.605	5.212	10	30		IKEERN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1ccc(C)cc1	ZINC000103891155	557442306	/nfs/dbraw/zinc/44/23/06/557442306.db2.gz	CAUZIJFGNYRKKO-BLWNTKICSA-N	0	0	447.482	5.160	10	30		IKEERN
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S/C1=N/c1ccc(C)c(Cl)c1	ZINC000104899017	557463706	/nfs/dbraw/zinc/46/37/06/557463706.db2.gz	KTPDPPXJUVXQGD-XMVGPFMNSA-N	0	0	441.984	5.412	10	30		IKEERN
C=CCN1C(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N/c1cc(C)ccc1C	ZINC000105003865	557470910	/nfs/dbraw/zinc/47/09/10/557470910.db2.gz	NWBGBTNMXMVFRS-WHEOYJBGSA-N	0	0	435.593	5.375	10	30		IKEERN
C=CCn1c(-c2ccccc2)c(NC(=O)c2ccco2)s/c1=N\c1ccc(OCC)cc1	ZINC000100242730	557495413	/nfs/dbraw/zinc/49/54/13/557495413.db2.gz	PIWVVAJPRBWCKN-QPLCGJKRSA-N	0	0	445.544	5.879	10	30		IKEERN
CC(=O)[C@@]12O[C@@](C)(c3ccco3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000004803609	560200056	/nfs/dbraw/zinc/20/00/56/560200056.db2.gz	PDWGBWJIJZYLQQ-SKCNUYALSA-N	0	0	438.564	5.337	10	30	in-vitro	IKEERN
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O	ZINC000014711632	563014949	/nfs/dbraw/zinc/01/49/49/563014949.db2.gz	LTTQKYMNTNISSZ-HJPURHCSSA-N	0	0	438.520	5.610	10	30	in-vivo	IKEERN
C=CCOc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OCC=C)c(OC)c2)cc1OC	ZINC000049053774	563137050	/nfs/dbraw/zinc/13/70/50/563137050.db2.gz	VPWZYCCYPVMNSW-MKICQXMISA-N	0	0	448.515	5.088	10	30		IKEERN
N#Cc1cc(Cl)cc(Oc2c3cnn(Cc4[nH]nc5ncccc45)c3ccc2Cl)c1	ZINC000073240561	563171239	/nfs/dbraw/zinc/17/12/39/563171239.db2.gz	FZBAOOQVQXATRL-UHFFFAOYSA-N	0	0	435.274	5.327	10	30	investigational	IKEERN
CC(C)c1ccc(NC(=NC(=O)c2cccnc2)NCCc2c[nH]c3ccccc23)cc1	ZINC000085581359	568825365	/nfs/dbraw/zinc/82/53/65/568825365.db2.gz	ROGNRCNRUMQMKR-UHFFFAOYSA-N	0	0	425.536	5.127	10	30		IKEERN
C=C1CC[C@H](O)C/C1=C/[C@@H](O)[C@@]1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]21	ZINC000034655551	568867277	/nfs/dbraw/zinc/86/72/77/568867277.db2.gz	KXILCRGOVVVVRF-OZRHESORSA-N	0	0	430.673	5.807	10	30	in-vitro	IKEERN
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCCC(C)(C)O)C[C@H](O)C[C@H]1O	ZINC000669679135	568938025	/nfs/dbraw/zinc/93/80/25/568938025.db2.gz	WKTIGYIYJKESCJ-VBKHGBHASA-N	0	0	430.673	6.095	10	30		IKEERN
COc1ccccc1/C=C/C(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000027519868	569218234	/nfs/dbraw/zinc/21/82/34/569218234.db2.gz	LRMGKIOGSYAGQB-XNTDXEJSSA-N	0	0	436.305	5.606	10	30		IKEERN
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C	ZINC000087493064	569262270	/nfs/dbraw/zinc/26/22/70/569262270.db2.gz	DFILFAVPSDARMK-NEDWKSGSSA-N	0	0	444.700	6.319	10	30		IKEERN
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1	ZINC000003098488	569262806	/nfs/dbraw/zinc/26/28/06/569262806.db2.gz	JDELGNMCBOORLD-JOCHJYFZSA-N	0	0	442.342	5.705	10	30		IKEERN
C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(=C)[C@@H]3[C@H](O)C[C@]21C	ZINC000261493089	569282184	/nfs/dbraw/zinc/28/21/84/569282184.db2.gz	SSBVUUVGCIMTCL-BQTYIAINSA-N	0	0	426.685	6.526	10	30		IKEERN
C=C(CC[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C	ZINC000263584639	569282320	/nfs/dbraw/zinc/28/23/20/569282320.db2.gz	XWOMRCJXZABUBD-NEDWKSGSSA-N	0	0	426.685	7.364	10	30		IKEERN
C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C	ZINC000263584407	569282339	/nfs/dbraw/zinc/28/23/39/569282339.db2.gz	SCSPVSFAVCLWPP-WXSGLFBQSA-N	0	0	444.700	6.319	10	30		IKEERN
Oc1ccc(Cc2ccc(O)c(C=NNc3ccccc3)c2)cc1C=NNc1ccccc1	ZINC000020073939	569333778	/nfs/dbraw/zinc/33/37/78/569333778.db2.gz	FUXNZWHCDWZFCH-UOSOPFLXSA-N	0	0	436.515	5.581	10	30		IKEERN
Cc1ccccc1C(=O)O/N=C1\C=C(C(C)C)/C(=N/OC(=O)c2ccccc2C)C=C1C	ZINC000685939177	569586879	/nfs/dbraw/zinc/58/68/79/569586879.db2.gz	RVDOYTGDLALRSV-LMCGJEQXSA-N	0	0	430.504	5.572	10	30		IKEERN
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)c1ccc(F)cc1)C2	ZINC000014950904	518250794	/nfs/dbraw/zinc/25/07/94/518250794.db2.gz	VDBUYNBLEQXKGU-UHFFFAOYSA-N	0	0	435.520	5.300	10	30		IKEERN
CC(N=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2	ZINC000012659615	518465637	/nfs/dbraw/zinc/46/56/37/518465637.db2.gz	ZYLFSAZTMMOTNB-RPPGKUMJSA-N	0	0	444.438	6.658	10	30		IKEERN
C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	ZINC000038643266	518700354	/nfs/dbraw/zinc/70/03/54/518700354.db2.gz	VJTIEHBTPQORML-GVGNIZHQSA-N	0	0	438.652	7.467	10	30		IKEERN
C=CCn1c(C(=O)NCc2cccc(C(F)(F)F)c2)cc2scc(Br)c21	ZINC000037542250	519167340	/nfs/dbraw/zinc/16/73/40/519167340.db2.gz	WBAPQOYBGGWGQK-UHFFFAOYSA-N	0	0	443.288	5.600	10	30		IKEERN
CCCCCC(=O)/C=C\[C@@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]2OC(=O)C[C@@H]12	ZINC000230124929	519921088	/nfs/dbraw/zinc/92/10/88/519921088.db2.gz	KVAPQSSLLZXBHI-NTWWELEVSA-N	0	0	446.543	5.536	10	30		IKEERN
CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1	ZINC000090430849	519944029	/nfs/dbraw/zinc/94/40/29/519944029.db2.gz	LOCXTTRLSIDGPS-FVDSYPCUSA-N	0	0	445.584	7.204	10	30		IKEERN
CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1ccccc1Cl	ZINC000100355240	519998794	/nfs/dbraw/zinc/99/87/94/519998794.db2.gz	SKWDOCPINHPQRF-MEFGMAGPSA-N	0	0	438.125	7.619	10	30		IKEERN
CCCCCCCCOCC12CO[C@H](c3ccc(F)cc3)N1[C@H](c1ccc(F)cc1)OC2	ZINC000103678685	520041233	/nfs/dbraw/zinc/04/12/33/520041233.db2.gz	CVIAQUAIMWJTQD-IQCGEYIDSA-N	0	0	445.550	6.141	10	30		IKEERN
CCCCCCCCc1cc(CCCCCCCC)c(O)c(CCCCCCCC)c1	ZINC000111878220	520050330	/nfs/dbraw/zinc/05/03/30/520050330.db2.gz	TXLUGDNIWJVCEX-UHFFFAOYSA-N	0	0	430.761	10.101	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(Cl)cc3)c(C)c2s1	ZINC000078400637	520181806	/nfs/dbraw/zinc/18/18/06/520181806.db2.gz	RAQAAGUTQYEYAV-DHRITJCHSA-N	0	0	430.961	5.782	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(Cl)cc3Cl)c(C)c2s1	ZINC000078397736	520183043	/nfs/dbraw/zinc/18/30/43/520183043.db2.gz	APVUVRCLCYSJIR-OPEKNORGSA-N	0	0	435.380	6.670	10	30		IKEERN
CCCCOc1ccc(/C=C2\CCCC/C(=C/c3ccc(OCCCC)cc3)C2=O)cc1	ZINC000033246634	520855523	/nfs/dbraw/zinc/85/55/23/520855523.db2.gz	DXHBHRMCGDUROF-KOUJMYIZSA-N	0	0	432.604	7.655	10	30		IKEERN
CCOc1ccc(/N=C2/SCCCN2C(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)cc1	ZINC000013098614	520859844	/nfs/dbraw/zinc/85/98/44/520859844.db2.gz	HKSMESIJIHQPHN-QUNNOBFSSA-N	0	0	447.604	5.958	10	30		IKEERN
CCN1c2ccccc2C=C/C1=C\C=C1/CC/C(=C\C=C2/C=Cc3ccccc3N2CC)C1=O	ZINC000036294025	521730934	/nfs/dbraw/zinc/73/09/34/521730934.db2.gz	CKZJFOIJQOLTJP-ZXPULGRGSA-N	0	0	446.594	7.077	10	30		IKEERN
COc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1O	ZINC000059087024	521952162	/nfs/dbraw/zinc/95/21/62/521952162.db2.gz	MPKUGXXCDXKNSL-JHXFIANCSA-N	0	0	430.529	5.826	10	30		IKEERN
COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103538145	522828624	/nfs/dbraw/zinc/82/86/24/522828624.db2.gz	COWBSAKCDQKSKI-UHFFFAOYSA-N	0	0	446.125	5.345	10	30		IKEERN
COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)c2ccccc12	ZINC000100353111	523414525	/nfs/dbraw/zinc/41/45/25/523414525.db2.gz	DIRWEOIETCYYAY-AJGXWLHTSA-N	0	0	442.584	6.785	10	30		IKEERN
COc1ccc(/C=C\C(=O)c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)c(OC)c1	ZINC000035352552	523433429	/nfs/dbraw/zinc/43/34/29/523433429.db2.gz	MNVOHPONTJNCIK-LCYFTJDESA-N	0	0	445.902	5.762	10	30		IKEERN
CCc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)S2)cc1	ZINC000050664440	523875452	/nfs/dbraw/zinc/87/54/52/523875452.db2.gz	YNCSCLNDOVUXRG-CPNJWEJPSA-N	0	0	446.557	5.761	10	30		IKEERN
Cc1c2cc[nH]c2ccc1Nc1c2cc(I)sc2ncc1C#N	ZINC000035309813	525964358	/nfs/dbraw/zinc/96/43/58/525964358.db2.gz	WBTOBYCVRZKRBS-UHFFFAOYSA-N	0	0	430.274	5.306	10	30		IKEERN
Nc1c(Cl)cc2c(c1Cl)S/C(=C1/C(=O)Nc3c1cc(Cl)cc3Cl)C2=O	ZINC000095933232	527432539	/nfs/dbraw/zinc/43/25/39/527432539.db2.gz	UWMVLHVAUXCMHP-OQLLNIDSSA-N	0	0	432.115	5.534	10	30		IKEERN
FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CSCc1ccccc1	ZINC000103623612	527691645	/nfs/dbraw/zinc/69/16/45/527691645.db2.gz	JKXWXGUNHODGIP-UHFFFAOYSA-N	0	0	438.277	6.361	10	30		IKEERN
CC(C)[C@@H]1CC[C@@]2(C)CCCC(=NN=C3CCC[C@@]4(C)CC[C@H](C(C)C)C[C@@]34C)[C@@]2(C)C1	ZINC000005037464	556029362	/nfs/dbraw/zinc/02/93/62/556029362.db2.gz	XLRONLOPJWYWMC-WAGZZDAMSA-N	0	0	440.760	9.089	10	30		IKEERN
O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccc(-c2cccc(Br)c2)o1	ZINC000006457392	556089336	/nfs/dbraw/zinc/08/93/36/556089336.db2.gz	GKMMFSAFTYITEF-PDGQHHTCSA-N	0	0	425.307	5.601	10	30		IKEERN
Cc1cccc(NC(=O)/N=C2\C(=S)N(c3ccccc3)C(=O)N2c2cccc(C)c2)c1	ZINC000109359406	556283264	/nfs/dbraw/zinc/28/32/64/556283264.db2.gz	YPPPMHIBSQUBAE-YYADALCUSA-N	0	0	428.517	5.708	10	30		IKEERN
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000002529782	556721994	/nfs/dbraw/zinc/72/19/94/556721994.db2.gz	LTTQKYMNTNISSZ-WAIKUNEKSA-N	0	0	438.520	5.610	10	30		IKEERN
C=CCc1cccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2cccc(CC=C)c2O)c1O	ZINC000020161170	556993678	/nfs/dbraw/zinc/99/36/78/556993678.db2.gz	GCSOQTVZDUNLIC-CPVAOEHFSA-N	0	0	439.515	5.155	10	30		IKEERN
COc1ccccc1CSc1nnc(NN=Cc2cccc(Oc3ccccc3)c2)[nH]1	ZINC000020274882	557005464	/nfs/dbraw/zinc/00/54/64/557005464.db2.gz	VVIXGPBRZKRBEM-BUVRLJJBSA-N	0	0	431.521	5.344	10	30		IKEERN
CCCCCCCCn1c2cc(Br)ccc2c2ccc(Br)cc21	ZINC000100070958	557110985	/nfs/dbraw/zinc/11/09/85/557110985.db2.gz	GVRVHDUHAVNFOW-UHFFFAOYSA-N	0	0	437.219	7.680	10	30		IKEERN
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	ZINC000005925644	557281599	/nfs/dbraw/zinc/28/15/99/557281599.db2.gz	ICFXJOAKQGDRCT-ZIHMWMKCSA-N	0	0	428.701	7.204	10	30	biogenic,in-man	IKEERN
C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C	ZINC000033830418	557285184	/nfs/dbraw/zinc/28/51/84/557285184.db2.gz	MHGLNDDJLDJDBG-ONYSRWDTSA-N	0	0	442.728	7.140	10	30	biogenic	IKEERN
COc1ccc(-c2ccc(OC(=O)C(F)(F)N(C(F)(F)F)C(F)(F)F)cc2)cc1	ZINC000106303341	557333668	/nfs/dbraw/zinc/33/36/68/557333668.db2.gz	ZBQUBBLSBWOQAT-UHFFFAOYSA-N	0	0	429.263	5.202	10	30		IKEERN
CCCCCCCC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC(C)C)c1	ZINC000102993517	557415680	/nfs/dbraw/zinc/41/56/80/557415680.db2.gz	LCFFMULAEPOHDP-UHFFFAOYSA-N	0	0	435.612	5.687	10	30		IKEERN
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O	ZINC000004199940	560197375	/nfs/dbraw/zinc/19/73/75/560197375.db2.gz	PIAPWPAWQGDOMN-CKDFRHGISA-N	0	0	438.520	5.505	10	30	biogenic,in-vitro	IKEERN
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1OC)CC2=O	ZINC000014711615	560224677	/nfs/dbraw/zinc/22/46/77/560224677.db2.gz	YLTPWCZXKJSORQ-VOIUYBSRSA-N	0	0	438.520	5.610	10	30	biogenic,in-vitro	IKEERN
COc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2ccc3ccccc3n2)cc1OC	ZINC000008687523	562962956	/nfs/dbraw/zinc/96/29/56/562962956.db2.gz	LZUZUJJQXOOJDA-OGLMXYFKSA-N	0	0	449.514	5.551	10	30		IKEERN
C=C1C[C@@H](CCCCCCCCCCOc2c3ccoc3cc3oc(=O)ccc32)OC1=O	ZINC000028755090	563063292	/nfs/dbraw/zinc/06/32/92/563063292.db2.gz	CCARVICJKPMIPA-LJQANCHMSA-N	0	0	438.520	6.301	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CCCCC(C)(C)O)C[C@@H](O)C[C@@H]1O	ZINC000029238316	563077119	/nfs/dbraw/zinc/07/71/19/563077119.db2.gz	WKTIGYIYJKESCJ-QEXMXWOFSA-N	0	0	430.673	6.095	10	30		IKEERN
COc1cccc(C(=O)N[C@@H](C=Cc2ccccc2)c2cc(Cl)c3cccnc3c2O)c1	ZINC000033420107	563084515	/nfs/dbraw/zinc/08/45/15/563084515.db2.gz	MIDIVLDQHNVZLB-FRHQNKJESA-N	0	0	444.918	6.362	10	30		IKEERN
C=C1C[C@@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)OC1=O	ZINC000034012091	563085217	/nfs/dbraw/zinc/08/52/17/563085217.db2.gz	SAODSJHDCZTVAT-JXJLEVNFSA-N	0	0	426.597	5.025	10	30		IKEERN
C=C1C[C@H](C[C@@H](C)[C@H]2CC[C@H]3/C(=C/C=C4/C[C@@H](O)C[C@H](O)C4=C)CCC[C@@]32C)OC1=O	ZINC000034012092	563085234	/nfs/dbraw/zinc/08/52/34/563085234.db2.gz	SAODSJHDCZTVAT-CZADFQNYSA-N	0	0	426.597	5.025	10	30	in-vitro	IKEERN
CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCCC	ZINC000043888354	563121470	/nfs/dbraw/zinc/12/14/70/563121470.db2.gz	DAGYDJHSDMRWJX-FQLXRVMXSA-N	0	0	440.797	9.501	10	30	endogenous,in-man	IKEERN
FC(F)(F)CNc1ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000103598042	568792799	/nfs/dbraw/zinc/79/27/99/568792799.db2.gz	ZHZSXVFMUMWDSD-UHFFFAOYSA-N	0	0	437.224	5.898	10	30		IKEERN
FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F	ZINC000100477524	568852452	/nfs/dbraw/zinc/85/24/52/568852452.db2.gz	QRAOUEBOJOCMCE-ZCFIWIBFSA-N	0	0	432.510	5.283	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)/C=C/[C@@H](C)C(C)(C)O)C[C@H](O)C[C@H]1O	ZINC000669679142	568937978	/nfs/dbraw/zinc/93/79/78/568937978.db2.gz	ZGLHBRQAEXKACO-XJHCCKTRSA-N	0	0	428.657	5.727	10	30		IKEERN
O=[N+]([O-])c1ccc2nc(Sc3ccc(C=Nc4ccc5ccccc5c4)o3)sc2c1	ZINC000252624006	569202687	/nfs/dbraw/zinc/20/26/87/569202687.db2.gz	PEHXXUAUQOOUQS-UHFFFAOYSA-N	0	0	431.498	6.853	10	30		IKEERN
O=C(c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1)[C@@H]1O[C@@H]1c1ccccc1	ZINC000032106117	569257473	/nfs/dbraw/zinc/25/74/73/569257473.db2.gz	GUNFZMQFFRJZDR-PKTZIBPZSA-N	0	0	446.300	5.280	10	30		IKEERN
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@@H]3C[C@H]3O[C@]32C1	ZINC000032105519	569257553	/nfs/dbraw/zinc/25/75/53/569257553.db2.gz	VEEBKUQFPONGGR-KXZJNKLXSA-N	0	0	444.700	7.171	10	30		IKEERN
C=CCN1N=C(Nc2cccc(Br)c2)SC(C)=C1c1ccc(Cl)cc1	ZINC000033749743	569257672	/nfs/dbraw/zinc/25/76/72/569257672.db2.gz	OOBWCCGKNVUUQO-UHFFFAOYSA-N	0	0	434.790	6.409	10	30		IKEERN
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]5CCC[C@@]5(C)CC[C@H]43)C2)cc1	ZINC000245238997	569269537	/nfs/dbraw/zinc/26/95/37/569269537.db2.gz	DJKUHJBPRWSFHW-JHDZHRHCSA-N	0	0	430.654	6.502	10	30		IKEERN
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256434185	571857880	/nfs/dbraw/zinc/85/78/80/571857880.db2.gz	IWNCBADONFSAAW-CWMRIOGLSA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
C/C(=N\n1c(-c2ccc(OC(F)F)cc2)cs/c1=N\C(C)C)c1cccc([N+](=O)[O-])c1	ZINC000012311378	518474222	/nfs/dbraw/zinc/47/42/22/518474222.db2.gz	SECJMDYJNIWDSY-MGDZYPNESA-N	0	0	446.479	5.308	10	30		IKEERN
C=CCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(C(=O)OCC)cc1	ZINC000102962778	519148962	/nfs/dbraw/zinc/14/89/62/519148962.db2.gz	GUHHKQDFXNHGSZ-DARPEHSRSA-N	0	0	433.360	6.119	10	30		IKEERN
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](O)CO	ZINC000032840971	519971072	/nfs/dbraw/zinc/97/10/72/519971072.db2.gz	NVQGQHXFWUBOAU-RASRKNKNSA-N	0	0	440.709	7.261	10	30		IKEERN
CCCCCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]12C	ZINC000256165494	519979177	/nfs/dbraw/zinc/97/91/77/519979177.db2.gz	XXXNFLRIRGXPDQ-QPCYKJICSA-N	0	0	440.668	7.604	10	30		IKEERN
CCCCCCCCCCCCCCC[C@@H]1OC[C@H](CO[P@@](=O)([O-])OCC[NH3+])O1	ZINC000085811089	520005163	/nfs/dbraw/zinc/00/51/63/520005163.db2.gz	GKQSDZOTWVJPLA-NHCUHLMSSA-N	0	0	437.558	5.302	10	30		IKEERN
CCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)[C@@H]1COC(C)(C)O1	ZINC000248257503	520007233	/nfs/dbraw/zinc/00/72/33/520007233.db2.gz	LGWUPCHVFJGQAF-MLCQCVOFSA-N	0	0	428.654	6.110	10	30		IKEERN
CCCCCCCCS(=O)(=O)N/N=C\c1ccc(OCc2ccc(Cl)cc2)cc1	ZINC000103602404	520044600	/nfs/dbraw/zinc/04/46/00/520044600.db2.gz	SYUOSPPTWRIEBK-ULJHMMPZSA-N	0	0	437.005	5.533	10	30		IKEERN
CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(C(=O)c2ccccc2)c1	ZINC000071789491	520629281	/nfs/dbraw/zinc/62/92/81/520629281.db2.gz	KOWWUNWZCOKAIT-CMKODMSKSA-N	0	0	428.315	5.617	10	30		IKEERN
CC1(C)[C@H](C(=O)O[C@@H](C#N)c2cccc(C(=O)c3ccccc3)c2)[C@H]1C=C(Cl)Cl	ZINC000071789492	520648271	/nfs/dbraw/zinc/64/82/71/520648271.db2.gz	KOWWUNWZCOKAIT-HBFSDRIKSA-N	0	0	428.315	5.617	10	30		IKEERN
CCc1ccccc1/N=C1\S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)N1C	ZINC000038535133	521804284	/nfs/dbraw/zinc/80/42/84/521804284.db2.gz	FPTGZPMOTJGPMO-BTRCZGFISA-N	0	0	447.516	5.959	10	30		IKEERN
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1cccc(Cl)c1Cl)C2=O	ZINC000118919570	525351403	/nfs/dbraw/zinc/35/14/03/525351403.db2.gz	YGBQOUNQDOEMKJ-FDFUCHMXSA-N	0	0	445.430	6.880	10	30		IKEERN
COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C/c4ccc(OC(F)F)cc4)C(=O)[C@@]3(C)CC[C@H]21	ZINC000035718227	525532742	/nfs/dbraw/zinc/53/27/42/525532742.db2.gz	SDYMIDMUFXWPCF-ZPLBQDHGSA-N	0	0	438.514	6.415	10	30		IKEERN
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(OC(F)F)cc1)C2=O	ZINC000253534362	525914451	/nfs/dbraw/zinc/91/44/51/525914451.db2.gz	UILXPFRZQGQVFT-XRQIEACWSA-N	0	0	442.546	6.174	10	30		IKEERN
O=C(c1ccccc1Cl)c1cc(Cl)ccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000013015000	526804264	/nfs/dbraw/zinc/80/42/64/526804264.db2.gz	HMUYMIFMXBHSPC-BHGWPJFGSA-N	0	0	433.678	6.537	10	30		IKEERN
Clc1cc(Cl)c(NN=Cc2ccccc2I)c(Cl)c1	ZINC000012652778	526928349	/nfs/dbraw/zinc/92/83/49/526928349.db2.gz	OFUFXVWSMZMEDJ-CNHKJKLMSA-N	0	0	425.484	5.697	10	30		IKEERN
O=C1O[C@H]2CCCC[C@@H]2C(Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530237	527102428	/nfs/dbraw/zinc/10/24/28/527102428.db2.gz	WMSMOSSVCBARER-ROUUACIJSA-N	0	0	447.516	5.493	10	30		IKEERN
O=C1c2ccc3c(c2O/C1=C\c1ccc(-c2ccccc2)cc1)CN(C1CCCCC1)CO3	ZINC000094993396	527124033	/nfs/dbraw/zinc/12/40/33/527124033.db2.gz	UYJCFJNWGIPQSF-PKAZHMFMSA-N	0	0	437.539	6.454	10	30		IKEERN
O=S(=O)(c1ccc(/N=C\c2c(Cl)cccc2Cl)cc1)N1CCc2ccccc21	ZINC000012572338	527269221	/nfs/dbraw/zinc/26/92/21/527269221.db2.gz	XVRPYQSAMFOBEX-OYKKKHCWSA-N	0	0	431.344	5.495	10	30		IKEERN
O=S(=O)(c1ccc(/N=C/c2cccc(Cl)c2Cl)cc1)N1CCc2ccccc21	ZINC000100037685	527269675	/nfs/dbraw/zinc/26/96/75/527269675.db2.gz	IWDMYOKWNOKWMO-ZVHZXABRSA-N	0	0	431.344	5.495	10	30		IKEERN
O=[N+]([O-])c1ccccc1N=NCc1c2ccccc2n(-c2ccccc2)c1-c1ccccc1	ZINC000012570176	527403057	/nfs/dbraw/zinc/40/30/57/527403057.db2.gz	FRAPPQTYRYEYEV-TURZUDJPSA-N	0	0	432.483	6.652	10	30		IKEERN
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000254620101	574421891	/nfs/dbraw/zinc/42/18/91/574421891.db2.gz	KAIVGEVOBNIWLR-OQVQRECFSA-N	0	0	428.657	5.705	10	30	endogenous,in-man	IKEERN
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256078661	574422101	/nfs/dbraw/zinc/42/21/01/574422101.db2.gz	ICFXJOAKQGDRCT-LRBGOAEWSA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
Cc1nn(-c2ccccc2)c(C)c1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl	ZINC000002706603	555800754	/nfs/dbraw/zinc/80/07/54/555800754.db2.gz	PRKCVHTUMSBLLS-FOKLQQMPSA-N	0	0	443.363	5.225	10	30		IKEERN
O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000013953463	556344584	/nfs/dbraw/zinc/34/45/84/556344584.db2.gz	DWLCHVKTHOAAEH-UHFFFAOYSA-N	0	0	441.155	5.888	10	30		IKEERN
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]43)C2)cc1	ZINC000032106722	556529762	/nfs/dbraw/zinc/52/97/62/556529762.db2.gz	DJKUHJBPRWSFHW-LDFHOUIXSA-N	0	0	430.654	6.502	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@](C)(O)C(C)C)C[C@@H](O)C[C@@H]1O	ZINC000034025207	556762405	/nfs/dbraw/zinc/76/24/05/556762405.db2.gz	ODZFJAXAEXQSKL-UBHJEROXSA-N	0	0	428.657	5.727	10	30	in-vitro	IKEERN
COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1[N+](=O)[O-]	ZINC000100287158	557256582	/nfs/dbraw/zinc/25/65/82/557256582.db2.gz	IFEXRTOWUKOQPF-YACCPEJUSA-N	0	0	437.521	5.540	10	30		IKEERN
CCCCCCCCOc1ccc(Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000103601846	557317081	/nfs/dbraw/zinc/31/70/81/557317081.db2.gz	BRCQBQNUCBPVEX-UHFFFAOYSA-N	0	0	437.496	7.139	10	30		IKEERN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S/C1=N/c1ccc(C)cc1	ZINC000103891159	557442264	/nfs/dbraw/zinc/44/22/64/557442264.db2.gz	CAUZIJFGNYRKKO-QXOGVRMXSA-N	0	0	447.482	5.160	10	30		IKEERN
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S/C1=N/c1ccc(C)c(Cl)c1	ZINC000104899023	557463759	/nfs/dbraw/zinc/46/37/59/557463759.db2.gz	KTPDPPXJUVXQGD-XUKXGFMLSA-N	0	0	441.984	5.412	10	30		IKEERN
C=CCN1C(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)S/C1=N/c1cc(C)ccc1C	ZINC000105003869	557470882	/nfs/dbraw/zinc/47/08/82/557470882.db2.gz	NWBGBTNMXMVFRS-JMSHBIQUSA-N	0	0	435.593	5.375	10	30		IKEERN
CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	ZINC000001843672	562924867	/nfs/dbraw/zinc/92/48/67/562924867.db2.gz	ZXQYGBMAQZUVMI-XJEXQDGXSA-N	0	0	449.856	6.544	10	30	in-man	IKEERN
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)C	ZINC000004095752	562941728	/nfs/dbraw/zinc/94/17/28/562941728.db2.gz	MMNYKQIDRZNIKT-VSADUBDNSA-N	0	0	426.729	8.335	10	30	in-vitro	IKEERN
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000004217160	562942766	/nfs/dbraw/zinc/94/27/66/562942766.db2.gz	ZQLOAGFNRKBEAJ-BDPSOKNUSA-N	0	0	430.567	5.558	10	30	in-man	IKEERN
C#CCN1CCC2=C(C1)c1c(O)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C	ZINC000013455612	562987640	/nfs/dbraw/zinc/98/76/40/562987640.db2.gz	UIDOJGIFVOOMLY-IBGZPJMESA-N	0	0	433.567	5.921	10	30		IKEERN
CC1(C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000033833125	563084857	/nfs/dbraw/zinc/08/48/57/563084857.db2.gz	STHRNDDZYFUIDO-OSQDELBUSA-N	0	0	440.712	7.348	10	30	in-vitro	IKEERN
CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCCC	ZINC000043888351	563121467	/nfs/dbraw/zinc/12/14/67/563121467.db2.gz	DAGYDJHSDMRWJX-WDYNHAJCSA-N	0	0	440.797	9.501	10	30	endogenous,in-man	IKEERN
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	ZINC000059522399	563146625	/nfs/dbraw/zinc/14/66/25/563146625.db2.gz	XWHZJYRQVLXHNM-FNCQTZNRSA-N	0	0	428.400	5.295	10	30		IKEERN
N#Cc1ccccc1C[C@@]1(c2ccc(Br)cc2)c2ccccc2-c2nccn21	ZINC000072110389	563163324	/nfs/dbraw/zinc/16/33/24/563163324.db2.gz	PKEMSKLKHIQVFO-XMMPIXPASA-N	0	0	426.317	5.532	10	30		IKEERN
N#Cc1ccccc1C[C@]1(c2ccc(Br)cc2)c2ccccc2-c2nccn21	ZINC000072110388	563163359	/nfs/dbraw/zinc/16/33/59/563163359.db2.gz	PKEMSKLKHIQVFO-DEOSSOPVSA-N	0	0	426.317	5.532	10	30		IKEERN
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000071329375	568783032	/nfs/dbraw/zinc/78/30/32/568783032.db2.gz	OESLKRXCBRUCJZ-BUXXFNAFSA-N	0	0	442.728	6.996	10	30	biogenic,in-vitro	IKEERN
CCCCCCCCCCCCCCCCCCCCCC(=O)NCc1ccc(C)o1	ZINC000100396721	568791356	/nfs/dbraw/zinc/79/13/56/568791356.db2.gz	IYTPZIBXYFZYNF-UHFFFAOYSA-N	0	0	433.721	9.026	10	30		IKEERN
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C	ZINC000026522217	568862752	/nfs/dbraw/zinc/86/27/52/568862752.db2.gz	KHCJJTDZYYBWIM-XJCUKNONSA-N	0	0	440.580	5.036	10	30		IKEERN
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000087493027	569250134	/nfs/dbraw/zinc/25/01/34/569250134.db2.gz	KAIVGEVOBNIWLR-OCLOPCFTSA-N	0	0	428.657	5.705	10	30		IKEERN
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000087493025	569250161	/nfs/dbraw/zinc/25/01/61/569250161.db2.gz	KAIVGEVOBNIWLR-FEYBBDBZSA-N	0	0	428.657	5.705	10	30		IKEERN
CCCCCCCCCCCCCCCCCC(=O)NC1CC(C)(C)N(O)C(C)(C)C1	ZINC000136737771	569262878	/nfs/dbraw/zinc/26/28/78/569262878.db2.gz	UHBHLTPCCYNHDF-UHFFFAOYSA-N	0	0	438.741	7.775	10	30		IKEERN
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]5CCC[C@@]5(C)CC[C@H]43)C2)cc1	ZINC000253597584	569273329	/nfs/dbraw/zinc/27/33/29/569273329.db2.gz	DJKUHJBPRWSFHW-XGYCZRJISA-N	0	0	430.654	6.502	10	30		IKEERN
C=C(CC[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C	ZINC000263584640	569282269	/nfs/dbraw/zinc/28/22/69/569282269.db2.gz	XWOMRCJXZABUBD-NQERPPSKSA-N	0	0	426.685	7.364	10	30		IKEERN
C=C(CC[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)C(=O)CC[C@@]21C	ZINC000263584641	569282288	/nfs/dbraw/zinc/28/22/88/569282288.db2.gz	XWOMRCJXZABUBD-QFNXUBQCSA-N	0	0	426.685	7.364	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](C)C(C)(C)O)C[C@H](O)C[C@H]1O	ZINC000328578091	569285022	/nfs/dbraw/zinc/28/50/22/569285022.db2.gz	ZGLHBRQAEXKACO-BPRPVYICSA-N	0	0	428.657	5.727	10	30		IKEERN
Cc1ccc2[nH]c(-c3cc(N=Cc4cc(C)cc(Br)c4O)ccc3O)nc2c1	ZINC000020075302	569333757	/nfs/dbraw/zinc/33/37/57/569333757.db2.gz	LJJLYLODFNKTNE-BHGWPJFGSA-N	0	0	436.309	5.771	10	30		IKEERN
CCn1c2ccccc2c2cc(NC(=O)CSc3nc(C(C)C)ccc3C#N)ccc21	ZINC000020215216	569356089	/nfs/dbraw/zinc/35/60/89/569356089.db2.gz	WYCUBZCOQLLWBU-UHFFFAOYSA-N	0	0	428.561	5.935	10	30		IKEERN
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO	ZINC000032840969	571746233	/nfs/dbraw/zinc/74/62/33/571746233.db2.gz	NVQGQHXFWUBOAU-IMHHWWNFSA-N	0	0	440.709	7.261	10	30	endogenous,in-man	IKEERN
CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)=C(C)C1=O	ZINC000064261573	574415379	/nfs/dbraw/zinc/41/53/79/574415379.db2.gz	LTVDFSLWFKLJDQ-IHMCZWCLSA-N	0	0	446.716	7.761	10	30	endogenous,in-man	IKEERN
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]	ZINC000111398758	717148020	/nfs/dbraw/zinc/14/80/20/717148020.db2.gz	ZKWJQNCOTNUNMF-QXMHVHEDSA-O	0	0	425.678	5.691	10	30		IKEERN
CCCCCCCCCCCCCCOCCCO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000100043762	717142436	/nfs/dbraw/zinc/14/24/36/717142436.db2.gz	MJPOUIMVSNYYLI-UHFFFAOYSA-O	0	0	438.610	5.934	10	30		IKEERN
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@@]34C)[C@@H]12	ZINC000095913348	290670658	/nfs/dbraw/zinc/67/06/58/290670658.db2.gz	SWEUJTWPRYKNNX-AXLUDCLJSA-N	0	0	442.728	6.996	10	30	biogenic,in-vitro	IKEERN
CC(=NNc1c(Cl)cccc1Cl)c1csc(-c2cc(Cl)nc(Cl)c2)n1	ZINC000033381028	518452012	/nfs/dbraw/zinc/45/20/12/518452012.db2.gz	KCPAPQBDSHWSBJ-NYAPKIOYSA-N	0	0	432.163	6.655	10	30		IKEERN
C/C(=N\n1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\C(C)C)c1ccc(C(C)(C)C)cc1	ZINC000012661005	518474665	/nfs/dbraw/zinc/47/46/65/518474665.db2.gz	IEOJWEHROMLENP-DGWQKUEESA-N	0	0	436.581	6.004	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)[C@@H](C)CO)C[C@@H](O)C[C@@H]1O	ZINC000077292010	518657046	/nfs/dbraw/zinc/65/70/46/518657046.db2.gz	FEVQPNVYQOMSLW-PKMXVRDISA-N	0	0	428.657	5.584	10	30	in-vitro	IKEERN
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000066348209	518665580	/nfs/dbraw/zinc/66/55/80/518665580.db2.gz	XWMMEBCFHUKHEX-BQCGOYODSA-N	0	0	426.729	8.025	10	30		IKEERN
C=CC(C)(C)[C@H](C(=O)OC)[C@@H](O)c1ccc(OCc2ccccc2)cc1OCC=C(C)C	ZINC000071973899	518681392	/nfs/dbraw/zinc/68/13/92/518681392.db2.gz	FAJUZELWJXCGBQ-DQEYMECFSA-N	0	0	438.564	5.645	10	30		IKEERN
C=CC(C)(C)[C@@H](C(=O)OC)[C@@H](O)c1ccc(OCc2ccccc2)cc1OCC=C(C)C	ZINC000071973901	518681818	/nfs/dbraw/zinc/68/18/18/518681818.db2.gz	FAJUZELWJXCGBQ-RPBOFIJWSA-N	0	0	438.564	5.645	10	30		IKEERN
C=CCN1c2cc(C(=O)N3CCc4ccccc4C3)ccc2Sc2ccccc2C1=O	ZINC000003050270	518874205	/nfs/dbraw/zinc/87/42/05/518874205.db2.gz	VKXHCSHOWQFMLP-UHFFFAOYSA-N	0	0	426.541	5.183	10	30		IKEERN
C=CCc1c2c(cc(Br)c1OCc1ccccc1)CC[C@H]2CCNC(=O)CC	ZINC000065734139	519122405	/nfs/dbraw/zinc/12/24/05/519122405.db2.gz	DVFZQAWYEJXGJV-SFHVURJKSA-N	0	0	442.397	5.703	10	30	in-vitro	IKEERN
C=CCn1c(-c2cc(C)n(-c3ccccc3)c2C)cs/c1=N/c1cc(OC)cc(OC)c1	ZINC000012561563	519148416	/nfs/dbraw/zinc/14/84/16/519148416.db2.gz	KEZGQDCUUJJHON-CYYJNZCTSA-N	0	0	445.588	6.060	10	30		IKEERN
CC#Cc1cc(CC[C@H](C)CCCC(C)C)c(C#CC)cc1CC[C@H](C)CCCC(C)C	ZINC000060290683	519346036	/nfs/dbraw/zinc/34/60/36/519346036.db2.gz	KOJNSQDUDBOUPL-VSGBNLITSA-N	0	0	434.752	9.219	10	30		IKEERN
CC(=O)/C(=N\Nc1ccccc1)Sc1nnc(CCc2ccccc2)n1-c1ccccc1	ZINC000013648667	519353049	/nfs/dbraw/zinc/35/30/49/519353049.db2.gz	RTXDBIBQHCWTIW-ZZIIXHQDSA-N	0	0	441.560	5.159	10	30		IKEERN
CC(C)C(=O)O/N=C1\c2cc(Cl)ccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O	ZINC000095936814	519532191	/nfs/dbraw/zinc/53/21/91/519532191.db2.gz	LETKTMPBFXDDKN-HAVVHWLPSA-N	0	0	425.699	5.097	10	30		IKEERN
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C	ZINC000253617838	519980128	/nfs/dbraw/zinc/98/01/28/519980128.db2.gz	JKWKMORAXJQQSR-KXFNXZPQSA-N	0	0	428.657	7.181	10	30		IKEERN
CCCCCCCCCCCCC/C=C\[C@H](O)[C@@H](CO)NC(=O)CCCCCCC	ZINC000085605884	519985149	/nfs/dbraw/zinc/98/51/49/519985149.db2.gz	APDLCSPGWPLYEQ-XJJCIFQPSA-N	0	0	425.698	6.442	10	30		IKEERN
CCCCCCCCCCCCC/C=C\[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CO	ZINC000103676992	519986050	/nfs/dbraw/zinc/98/60/50/519986050.db2.gz	CTHUQQFNFRTUSM-JBXCXHGRSA-N	0	0	439.681	6.977	10	30		IKEERN
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)c1ccccc1)NC(C)=O	ZINC000077272408	519986098	/nfs/dbraw/zinc/98/60/98/519986098.db2.gz	VEPYGQXEUMTGOL-UHIBZTAXSA-N	0	0	445.644	5.966	10	30	in-vitro	IKEERN
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]	ZINC000100049616	519990903	/nfs/dbraw/zinc/99/09/03/519990903.db2.gz	QVRMIJZFODZFNE-UHFFFAOYSA-O	0	0	427.694	5.915	10	30		IKEERN
CCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccccc1Cl	ZINC000100355245	519998371	/nfs/dbraw/zinc/99/83/71/519998371.db2.gz	SKWDOCPINHPQRF-SZXQPVLSSA-N	0	0	438.125	7.619	10	30		IKEERN
CCCCCCCCCCOC(=O)CC[C@H](C)C(C)(C)C(=O)OCCCCCCCC	ZINC000100050224	520020019	/nfs/dbraw/zinc/02/00/19/520020019.db2.gz	UQXSJLGPENAYHA-DEOSSOPVSA-N	0	0	440.709	8.017	10	30		IKEERN
CCCCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCCC)CC3)cc2)cc1	ZINC000100318079	520070411	/nfs/dbraw/zinc/07/04/11/520070411.db2.gz	HHCNLGYJERTGQP-LDNJAJMQSA-N	0	0	448.691	9.273	10	30		IKEERN
CCC(C)N=Nc1nc2c(s1)c(Cl)c1nc(N=NC(C)CC)sc1c2Cl	ZINC000078400678	520182360	/nfs/dbraw/zinc/18/23/60/520182360.db2.gz	WJWKHKHXPHYXOC-KVJLFNRQSA-N	0	0	429.402	6.608	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(-c4ccccc4)cc3)c(C)c2s1	ZINC000078397745	520182379	/nfs/dbraw/zinc/18/23/79/520182379.db2.gz	KOKAIYIALCHRET-STBIYBPSSA-N	0	0	442.588	7.030	10	30		IKEERN
CCC(C)N=Nc1nc2c(s1)c(Cl)c(NC(=O)c1ccc(Cl)cc1)cc2Cl	ZINC000078400704	520182935	/nfs/dbraw/zinc/18/29/35/520182935.db2.gz	CMWNTMNJIWVCBG-PGGKNCGUSA-N	0	0	441.771	6.707	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(Cl)cc3C)c(C)c2s1	ZINC000078400645	520182954	/nfs/dbraw/zinc/18/29/54/520182954.db2.gz	KFOSDEDQPLKYFD-VULFUBBASA-N	0	0	444.988	6.090	10	30		IKEERN
CC1(C)CS/C(=N\c2cccc(C(F)(F)F)c2)N1C(=O)/C=C/c1ccccc1[N+](=O)[O-]	ZINC000003300619	520515632	/nfs/dbraw/zinc/51/56/32/520515632.db2.gz	UCIRUMCKFSROQL-JQIXIWITSA-N	0	0	449.454	5.669	10	30		IKEERN
CCOc1cc(N(CC)CC)ccc1/C=C1/S/C(=N/c2ccc(OC)cc2)N(C)C1=O	ZINC000059398483	520748294	/nfs/dbraw/zinc/74/82/94/520748294.db2.gz	CHLBOIBYKICALE-UQRBVYKBSA-N	0	0	439.581	5.174	10	30		IKEERN
CCCCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1OCCCC	ZINC000020594817	520857424	/nfs/dbraw/zinc/85/74/24/520857424.db2.gz	AUVKENHAIMCNGZ-UKTHLTGXSA-N	0	0	431.370	6.703	10	30		IKEERN
CCOc1ccc(/N=C2/SCCCN2C(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)cc1	ZINC000013098613	520859691	/nfs/dbraw/zinc/85/96/91/520859691.db2.gz	HKSMESIJIHQPHN-LDJRNAMNSA-N	0	0	447.604	5.958	10	30		IKEERN
CCN(CCOC)C(=O)CCc1ccc(-c2ccc(C)cc2C)n1-c1ccc(CC#N)cc1	ZINC000023427314	521126875	/nfs/dbraw/zinc/12/68/75/521126875.db2.gz	DBNZDPSALLSGOW-UHFFFAOYSA-N	0	0	443.591	5.255	10	30		IKEERN
Cc1ccc(-c2nn(C)c(N)c2N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	ZINC000101389070	524232152	/nfs/dbraw/zinc/23/21/52/524232152.db2.gz	SZTVFBRANHQPQW-XTZCWSSXSA-N	0	0	427.352	5.127	10	30		IKEERN
COc1ccccc1/C=C1/S/C(=N\c2ccc(C)c(C)c2)N(c2ccc(C)c(C)c2)C1=O	ZINC000033348069	524322749	/nfs/dbraw/zinc/32/27/49/524322749.db2.gz	BHJMIYJHPKGHJO-PIINERKHSA-N	0	0	442.584	6.737	10	30		IKEERN
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=C/c1ccc(OC(F)(F)F)cc1)C2=O	ZINC000035678662	525350887	/nfs/dbraw/zinc/35/08/87/525350887.db2.gz	GAKVNINHIOJQFK-WJYFEAOQSA-N	0	0	442.477	6.410	10	30		IKEERN
COc1ccc([C@H]2[C@H](C(=O)c3ccc(F)cc3)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1	ZINC000020249657	525436882	/nfs/dbraw/zinc/43/68/82/525436882.db2.gz	MIJQLPWJXHFOTP-WEWMWRJBSA-N	0	0	449.485	5.244	10	30		IKEERN
COc1cccc(/N=C(/SCc2c(C)c(C)c(C)c(C)c2C)N(CCC#N)CCC#N)c1	ZINC000012339708	525777831	/nfs/dbraw/zinc/77/78/31/525777831.db2.gz	ICMITAIQPYGNJJ-PBBVDAKRSA-N	0	0	448.636	6.288	10	30		IKEERN
N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000031475296	526456532	/nfs/dbraw/zinc/45/65/32/526456532.db2.gz	SCLYXZFZPIKFAH-CYYJNZCTSA-N	0	0	443.463	5.587	10	30		IKEERN
O=S(=O)(c1ccc(/N=C\c2c3ccccc3cc3ccccc32)cc1)N1CCCCC1	ZINC000012574247	527269382	/nfs/dbraw/zinc/26/93/82/527269382.db2.gz	PEAKSWOVQXJHDY-DIBXZPPDSA-N	0	0	428.557	5.918	10	30		IKEERN
O=S(=O)(c1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1)N1CCCCC1	ZINC000012572438	527269395	/nfs/dbraw/zinc/26/93/95/527269395.db2.gz	RVWBLCUHWXTFSN-XHPQRKPJSA-N	0	0	434.561	5.191	10	30		IKEERN
O=S(=O)(c1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1)N1CCCCCC1	ZINC000012571970	527269542	/nfs/dbraw/zinc/26/95/42/527269542.db2.gz	JDNNAEKAKRBMSP-OOAXWGSJSA-N	0	0	448.588	5.581	10	30		IKEERN
O=C(Nc1cccc(Cl)c1)c1cccc(/N=C\c2c3ccccc3cc3ccccc32)c1	ZINC000012574230	527343374	/nfs/dbraw/zinc/34/33/74/527343374.db2.gz	NNEWHKGHARUMGS-YKQZZPSBSA-N	0	0	434.926	7.649	10	30		IKEERN
O=C(/C=C\c1cccs1)c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000035128998	527659016	/nfs/dbraw/zinc/65/90/16/527659016.db2.gz	SLUUZRPTTYEAET-XFXZXTDPSA-N	0	0	449.347	5.174	10	30		IKEERN
FC(F)(CSCC(F)(F)C(F)(F)Cc1ccccc1)C(F)(F)Cc1ccccc1	ZINC000100474460	527661638	/nfs/dbraw/zinc/66/16/38/527661638.db2.gz	KACCPLXWYUQIRG-UHFFFAOYSA-N	0	0	442.415	6.746	10	30		IKEERN
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256434192	574422440	/nfs/dbraw/zinc/42/24/40/574422440.db2.gz	IWNCBADONFSAAW-IKPVHLQLSA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
COc1ccc(/C=N/c2ccc(/N=C/c3ccc(OC)c4ccccc34)cc2)c2ccccc12	ZINC000003196993	555897194	/nfs/dbraw/zinc/89/71/94/555897194.db2.gz	TUNVCHIHAYMPMF-GKTLAHRSSA-N	0	0	444.534	7.511	10	30		IKEERN
C=C(C)[C@H](CC=C(C)C)Cc1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)cc3O)oc1-2	ZINC000033832193	556638711	/nfs/dbraw/zinc/63/87/11/556638711.db2.gz	WAAPHYJTKSTXSX-CQSZACIVSA-N	0	0	438.476	5.079	10	30	biogenic,in-vitro	IKEERN
Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccc(F)c3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N32)c(C)c1	ZINC000020356980	557011155	/nfs/dbraw/zinc/01/11/55/557011155.db2.gz	ZTWKNHXZPQOHGK-PFBJBMPXSA-N	0	0	447.513	5.727	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)=CC[C@@H]23)C[C@@H](O)C[C@@H]1F	ZINC000004802676	557131064	/nfs/dbraw/zinc/13/10/64/557131064.db2.gz	LRLWXBHFPGSUOX-GJQYOBCGSA-N	0	0	442.659	7.158	10	30	investigational	IKEERN
COc1cc(C=Nc2nc[nH]n2)cc(Br)c1OCc1cccc2ccccc21	ZINC000100325184	557257794	/nfs/dbraw/zinc/25/77/94/557257794.db2.gz	BLBDOILRGHSKQW-FOKLQQMPSA-N	0	0	437.297	5.059	10	30		IKEERN
C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C	ZINC000028646769	557285208	/nfs/dbraw/zinc/28/52/08/557285208.db2.gz	MHGLNDDJLDJDBG-BBEZHFTESA-N	0	0	442.728	7.140	10	30	biogenic	IKEERN
Fc1c(F)c(F)c(C(F)(F)C(F)(F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	ZINC000103558341	557316527	/nfs/dbraw/zinc/31/65/27/557316527.db2.gz	JLFMQPDFADTRRV-UHFFFAOYSA-N	0	0	434.126	5.961	10	30		IKEERN
O=C(Nc1nc(-c2ccc(F)cc2)cs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103623958	557317048	/nfs/dbraw/zinc/31/70/48/557317048.db2.gz	BJCWWQWXIVAZOM-UHFFFAOYSA-N	0	0	440.262	5.356	10	30		IKEERN
CO/N=C(\C)[C@H]1/C(=N/OC)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118914453	557405227	/nfs/dbraw/zinc/40/52/27/557405227.db2.gz	KLCZPBNZZJGNRW-SURQZFQMSA-N	0	0	432.605	5.212	10	30		IKEERN
COc1ccc(OCCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)cc1	ZINC000020249557	557460602	/nfs/dbraw/zinc/46/06/02/557460602.db2.gz	IMGCTIKUEKRXFJ-UHFFFAOYSA-N	0	0	438.552	6.467	10	30		IKEERN
CCCCCCCCn1c2cc(Br)sc2c2sc(Br)cc21	ZINC000097972199	557837975	/nfs/dbraw/zinc/83/79/75/557837975.db2.gz	IJEKMGUFKKPWLT-UHFFFAOYSA-N	0	0	449.277	7.803	10	30		IKEERN
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C=O)[C@H]3CC[C@@]21C	ZINC000004099147	560196422	/nfs/dbraw/zinc/19/64/22/560196422.db2.gz	HCOOTBJPHHNRCV-AQTSNUJDSA-N	0	0	428.701	7.204	10	30	in-vitro,metabolite	IKEERN
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1C	ZINC000004097725	562941737	/nfs/dbraw/zinc/94/17/37/562941737.db2.gz	XWMMEBCFHUKHEX-CWFQSGEHSA-N	0	0	426.729	8.025	10	30	in-vitro	IKEERN
C#CCN1CCC2=C(C1)c1c(O)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C	ZINC000013455616	562987613	/nfs/dbraw/zinc/98/76/13/562987613.db2.gz	UIDOJGIFVOOMLY-LJQANCHMSA-N	0	0	433.567	5.921	10	30		IKEERN
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2O)c1O	ZINC000013817033	563009404	/nfs/dbraw/zinc/00/94/04/563009404.db2.gz	PIAPWPAWQGDOMN-SXAWMYDMSA-N	0	0	438.520	5.505	10	30	biogenic,in-vivo	IKEERN
CCCCCCCC/C=C\CCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1	ZINC000014253393	563014436	/nfs/dbraw/zinc/01/44/36/563014436.db2.gz	PCZMUTQYZKAXBW-KHPPLWFESA-N	0	0	431.661	7.097	10	30		IKEERN
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O	ZINC000014711618	563014810	/nfs/dbraw/zinc/01/48/10/563014810.db2.gz	YLTPWCZXKJSORQ-FYSMJZIKSA-N	0	0	438.520	5.610	10	30	biogenic,in-vitro	IKEERN
CCCCCCCCCCS(=O)(=O)N[C@@H](CCCCCC)COCC(F)(F)F	ZINC000043641031	563121061	/nfs/dbraw/zinc/12/10/61/563121061.db2.gz	PREYGVXOIXHGDO-IBGZPJMESA-N	0	0	431.605	5.964	10	30		IKEERN
N#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)c1	ZINC000045323238	563130693	/nfs/dbraw/zinc/13/06/93/563130693.db2.gz	FSQBPJCNLGEJCO-UHFFFAOYSA-N	0	0	429.483	6.413	10	30		IKEERN
FC(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[C@]1(F)OC1(F)F	ZINC000100477526	568852463	/nfs/dbraw/zinc/85/24/63/568852463.db2.gz	QRAOUEBOJOCMCE-LURJTMIESA-N	0	0	432.510	5.283	10	30		IKEERN
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@](C)(O)C(C)(C)O	ZINC000669679113	568938014	/nfs/dbraw/zinc/93/80/14/568938014.db2.gz	BPEQZNMKGFTMQE-WVLVKFHUSA-N	0	0	428.657	5.871	10	30		IKEERN
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000087493026	569250145	/nfs/dbraw/zinc/25/01/45/569250145.db2.gz	KAIVGEVOBNIWLR-WQLITWOCSA-N	0	0	428.657	5.705	10	30		IKEERN
O=C(c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1)[C@H]1O[C@H]1c1ccccc1	ZINC000032106123	569257483	/nfs/dbraw/zinc/25/74/83/569257483.db2.gz	GUNFZMQFFRJZDR-XZOQPEGZSA-N	0	0	446.300	5.280	10	30		IKEERN
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccc3ccccc32)C2=C(CC(C)(C)CC2=O)N1	ZINC000003098417	569262807	/nfs/dbraw/zinc/26/28/07/569262807.db2.gz	BBJHERABUHMPPB-RUZDIDTESA-N	0	0	429.560	5.930	10	30		IKEERN
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1	ZINC000003098489	569262808	/nfs/dbraw/zinc/26/28/08/569262808.db2.gz	JDELGNMCBOORLD-QFIPXVFZSA-N	0	0	442.342	5.705	10	30		IKEERN
COC(=O)[C@]1(Cc2ccccc2)CN(c2ccc(Cl)cc2)CC1N=Nc1ccccc1	ZINC000109797179	569262883	/nfs/dbraw/zinc/26/28/83/569262883.db2.gz	XVFSUOGMXMNHOA-ZDDKYUFNSA-N	0	0	433.939	5.030	10	30		IKEERN
COC(=O)[C@@]1(Cc2ccccc2)CN(c2ccc(Cl)cc2)CC1N=Nc1ccccc1	ZINC000109797183	569262884	/nfs/dbraw/zinc/26/28/84/569262884.db2.gz	XVFSUOGMXMNHOA-SJUMRLIPSA-N	0	0	433.939	5.030	10	30		IKEERN
CCOC(=O)c1sc(N=NC(N=Nc2ccc(OC)cc2)c2ccc(C#N)cc2)nc1C	ZINC000252487031	569271303	/nfs/dbraw/zinc/27/13/03/569271303.db2.gz	HQSKTVIBINHHBM-YAMNEITJSA-N	0	0	448.508	5.066	10	30		IKEERN
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@H]3O[C@]32C1	ZINC000261493362	569282197	/nfs/dbraw/zinc/28/21/97/569282197.db2.gz	VEEBKUQFPONGGR-SVOLYMLDSA-N	0	0	444.700	7.171	10	30		IKEERN
Cc1ccc(-c2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc3c2CCCC3)cc1	ZINC000008443117	569289780	/nfs/dbraw/zinc/28/97/80/569289780.db2.gz	KLKKJISHNJVUGN-UHFFFAOYSA-N	0	0	439.411	7.407	10	30		IKEERN
CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c1C#N	ZINC000002475873	569404369	/nfs/dbraw/zinc/40/43/69/569404369.db2.gz	HRCMLIAHSZCVTI-CJNGLKHVSA-N	0	0	449.458	5.193	10	30		IKEERN
C/C(=C\CC1=CC(=O)c2ccccc2C1=O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	ZINC000004654841	571686947	/nfs/dbraw/zinc/68/69/47/571686947.db2.gz	UDYIPZFWVJJQJF-XTYWZYEKSA-N	0	0	436.680	8.768	10	30	endogenous,in-man	IKEERN
C/C(=C\CC1=CC(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	ZINC000004654840	571687230	/nfs/dbraw/zinc/68/72/30/571687230.db2.gz	UDYIPZFWVJJQJF-PZSKEPTJSA-N	0	0	436.680	8.768	10	30	endogenous,in-man	IKEERN
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	ZINC000118937099	571847137	/nfs/dbraw/zinc/84/71/37/571847137.db2.gz	ICFXJOAKQGDRCT-MLEUPRBASA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000032790544	717120779	/nfs/dbraw/zinc/12/07/79/717120779.db2.gz	IPOLTUVFXFHAHI-FRHQNKJESA-O	0	0	426.662	6.117	10	30	in-vitro	IKEERN
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000005963890	290673547	/nfs/dbraw/zinc/67/35/47/290673547.db2.gz	ZNUAKACHFYTNFX-QGTGJCAVSA-N	0	0	442.728	6.997	10	30	biogenic	IKEERN
CCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(O)c(O)c1	ZINC000095913975	291402468	/nfs/dbraw/zinc/40/24/68/291402468.db2.gz	QYVZEPLDLPYECM-VZCXRCSSSA-N	0	0	432.645	7.916	10	30	biogenic,in-vitro	IKEERN
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)Cc1ccccc1)C2	ZINC000012161838	518250529	/nfs/dbraw/zinc/25/05/29/518250529.db2.gz	NEWMWQZUHODAQB-UHFFFAOYSA-N	0	0	431.557	5.089	10	30		IKEERN
C/C(=N/OCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)n(-c2cccc(C)c2)c1C	ZINC000035843368	518456841	/nfs/dbraw/zinc/45/68/41/518456841.db2.gz	ISPTZVMDSPKAIB-BRPDVVIDSA-N	0	0	438.527	6.431	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)[C@H](C)CO)C[C@@H](O)C[C@@H]1O	ZINC000077292013	518656956	/nfs/dbraw/zinc/65/69/56/518656956.db2.gz	FEVQPNVYQOMSLW-TXDFXURZSA-N	0	0	428.657	5.584	10	30	in-vitro	IKEERN
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@@H]1C	ZINC000101706124	518664925	/nfs/dbraw/zinc/66/49/25/518664925.db2.gz	XWMMEBCFHUKHEX-VLNFGIIQSA-N	0	0	426.729	8.025	10	30		IKEERN
CC#Cc1cc(CC[C@@H](C)CCCC(C)C)c(C#CC)cc1CC[C@@H](C)CCCC(C)C	ZINC000060290676	519345822	/nfs/dbraw/zinc/34/58/22/519345822.db2.gz	KOJNSQDUDBOUPL-NSOVKSMOSA-N	0	0	434.752	9.219	10	30		IKEERN
CC(C)CC(=O)O/N=C1\c2cc(Cl)ccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O	ZINC000003064269	519610131	/nfs/dbraw/zinc/61/01/31/519610131.db2.gz	FOLCWDRFXVWUFU-LYBHJNIJSA-N	0	0	439.726	5.487	10	30		IKEERN
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)NCc1ccccc1	ZINC000059568311	519969608	/nfs/dbraw/zinc/96/96/08/519969608.db2.gz	DJAHJLPTHLWQBP-MDZDMXLPSA-N	0	0	427.717	8.901	10	30		IKEERN
CCCCCCCCCCCCCCC[C@H](O)[C@@H](CO)NC(=O)CCCCCCC	ZINC000043066576	520005630	/nfs/dbraw/zinc/00/56/30/520005630.db2.gz	LGOFBZUQIUVJFS-RPBOFIJWSA-N	0	0	427.714	6.666	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cncc(Br)c3)c(C)c2s1	ZINC000078400599	520182980	/nfs/dbraw/zinc/18/29/80/520182980.db2.gz	WLYYVINRXKHJOE-BHGWPJFGSA-N	0	0	446.374	5.521	10	30		IKEERN
CCOC(=O)/C(=N/Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1	ZINC000038194907	520396647	/nfs/dbraw/zinc/39/66/47/520396647.db2.gz	PIRUPNNSVZWTTA-QYQHSDTDSA-N	0	0	443.532	5.015	10	30		IKEERN
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c1ccc(F)c(Oc2ccccc2)c1	ZINC000064624467	520629109	/nfs/dbraw/zinc/62/91/09/520629109.db2.gz	QQODLKZGRKWIFG-CVAIRZPRSA-N	0	0	434.294	6.317	10	30	in-vitro	IKEERN
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\N=C1/NC(=O)/C(=C\c3ccc(Br)cc3)S1)C2	ZINC000020551677	520639193	/nfs/dbraw/zinc/63/91/93/520639193.db2.gz	OSOWLGLZNFHGQW-ZQXCDQKPSA-N	0	0	432.387	5.211	10	30		IKEERN
CCN(CC)c1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(OC)c1	ZINC000033294012	520879238	/nfs/dbraw/zinc/87/92/38/520879238.db2.gz	UJUOMSBOBXQIEM-UQRBVYKBSA-N	0	0	439.581	5.174	10	30		IKEERN
CCCCOc1cccc(C(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)c1	ZINC000078400561	520900124	/nfs/dbraw/zinc/90/01/24/520900124.db2.gz	HPVFNCOLFIFGEB-JVWAILMASA-N	0	0	438.597	6.542	10	30		IKEERN
CC1CCN(S(=O)(=O)c2ccc(/N=C\c3c4ccccc4cc4ccccc43)cc2)CC1	ZINC000012574251	521030462	/nfs/dbraw/zinc/03/04/62/521030462.db2.gz	XOHJBJIRQOJVFF-USHMODERSA-N	0	0	442.584	6.164	10	30		IKEERN
CCCN1C(=O)/C(=C\c2ccc(OC)c(Cl)c2)S/C1=N/c1ccc(OCC)cc1	ZINC000033349378	521698616	/nfs/dbraw/zinc/69/86/16/521698616.db2.gz	DLGWNTCNKOEYDP-NFVLHAOASA-N	0	0	430.957	5.761	10	30		IKEERN
CN(C)c1cc(C(F)(F)F)cc(-c2ccc(CC(=O)C=Nc3ccc(Cl)cc3)cc2)n1	ZINC000095082530	522118482	/nfs/dbraw/zinc/11/84/82/522118482.db2.gz	KKJBXXWWOUFBDA-CCVNUDIWSA-N	0	0	445.872	6.001	10	30		IKEERN
CN(C)c1cc(C(F)(F)F)cc(-c2ccc(CC(=O)C=Nc3ccccc3Cl)cc2)n1	ZINC000095082531	522119471	/nfs/dbraw/zinc/11/94/71/522119471.db2.gz	HBRIVNYIWDSKAS-CCVNUDIWSA-N	0	0	445.872	6.001	10	30		IKEERN
COc1ccc(CO/N=C(/C)c2cc(-c3ccc(F)cc3)n(-c3ccccc3)c2C)cc1	ZINC000013286659	524109916	/nfs/dbraw/zinc/10/99/16/524109916.db2.gz	RDIHFESDIRQSGM-CEUNXORHSA-N	0	0	428.507	6.541	10	30		IKEERN
COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C/c4ccc(OC(F)F)cc4)C(=O)[C@]3(C)CC[C@H]21	ZINC000035718224	525533603	/nfs/dbraw/zinc/53/36/03/525533603.db2.gz	SDYMIDMUFXWPCF-XTZZPNJHSA-N	0	0	438.514	6.415	10	30		IKEERN
Cc1ccc(-c2sc(=S)n3c2n(Cc2ccc(C#N)cc2)c(=O)c2ccccc23)cc1	ZINC000020378586	525890078	/nfs/dbraw/zinc/89/00/78/525890078.db2.gz	YUHONPAWOKANMQ-UHFFFAOYSA-N	0	0	439.565	5.941	10	30		IKEERN
C[C@@H](O[C@H]1OCCN=C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000038451007	525916059	/nfs/dbraw/zinc/91/60/59/525916059.db2.gz	KHOSCFXAHZBOCH-ADLMAVQZSA-N	0	0	435.339	5.787	10	30	in-vitro	IKEERN
O=C1/C(=C/c2ccc(Br)s2)CC/C1=C\c1ccc(Br)s1	ZINC000040379064	526939618	/nfs/dbraw/zinc/93/96/18/526939618.db2.gz	JCHGHRDQLMPPJN-FIFLTTCUSA-N	0	0	430.186	6.165	10	30		IKEERN
O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1[C@@H]1CCCc2ccccc21	ZINC000035377145	526945720	/nfs/dbraw/zinc/94/57/20/526945720.db2.gz	TWKSTXVZGLYRBY-ZYIQGUJDSA-N	0	0	444.987	7.022	10	30		IKEERN
O=C1O[C@@H]2CCCC[C@@H]2C(Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530235	527101150	/nfs/dbraw/zinc/10/11/50/527101150.db2.gz	WMSMOSSVCBARER-ZWKOTPCHSA-N	0	0	447.516	5.493	10	30		IKEERN
O=C1O[C@H]2CCCC[C@H]2C(Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530240	527101873	/nfs/dbraw/zinc/10/18/73/527101873.db2.gz	WMSMOSSVCBARER-MSOLQXFVSA-N	0	0	447.516	5.493	10	30		IKEERN
O=[N+]([O-])c1cc(/C=N/c2c(-c3ccco3)nc3ccc(Cl)cn32)ccc1Br	ZINC000103757067	527325992	/nfs/dbraw/zinc/32/59/92/527325992.db2.gz	DMYFXGQEPTYKMW-ZVBGSRNCSA-N	0	0	445.660	5.669	10	30		IKEERN
O=C(/C=C/c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)c1ccccc1	ZINC000038198376	527618581	/nfs/dbraw/zinc/61/85/81/527618581.db2.gz	XXGSRDUICMHAEF-MDWZMJQESA-N	0	0	433.312	5.657	10	30		IKEERN
O=C(/C=C\c1ccc(-c2ccccc2OC(F)(F)F)o1)c1ccc(Cl)cc1Cl	ZINC000033376771	527654060	/nfs/dbraw/zinc/65/40/60/527654060.db2.gz	IBWSRCOYZSVQDB-TWGQIWQCSA-N	0	0	427.205	7.048	10	30		IKEERN
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256078660	574422089	/nfs/dbraw/zinc/42/20/89/574422089.db2.gz	ICFXJOAKQGDRCT-KPDJONKASA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256078659	574422096	/nfs/dbraw/zinc/42/20/96/574422096.db2.gz	ICFXJOAKQGDRCT-FQXHDPPLSA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
Cc1ccc(NC(=O)Nc2ccc(N3CCCN(Cc4ccccc4C#N)C3=O)cc2)cc1	ZINC000034737066	555888030	/nfs/dbraw/zinc/88/80/30/555888030.db2.gz	YAKPNOKDKXSTHE-UHFFFAOYSA-N	0	0	439.519	5.343	10	30		IKEERN
Oc1ccccc1/C=N/N=C(C(=N/N=C/c1ccccc1O)/c1ccccc1)\c1ccccc1	ZINC000008397724	556164466	/nfs/dbraw/zinc/16/44/66/556164466.db2.gz	CVOHNJLBUUXCCD-PKJJYICYSA-N	0	0	446.510	5.444	10	30		IKEERN
CCOC(=O)c1c(C)nc2c(c1-c1cccc(Br)c1)/C(=N/O)CC(C)(C)C2	ZINC000033709553	556625052	/nfs/dbraw/zinc/62/50/52/556625052.db2.gz	ORXRKOORHKEVLS-LFVJCYFKSA-N	0	0	431.330	5.147	10	30		IKEERN
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C	ZINC000005440303	556803483	/nfs/dbraw/zinc/80/34/83/556803483.db2.gz	XJLZCPIILZRCPS-ANMPWZFDSA-N	0	0	440.756	8.725	10	30	biogenic	IKEERN
COc1cc(Br)c(C(=O)/C=C/c2c3ccccc3cc3ccccc32)cc1OC	ZINC000020228013	557001035	/nfs/dbraw/zinc/00/10/35/557001035.db2.gz	GPGGMJQDYZPYIF-VAWYXSNFSA-N	0	0	447.328	6.669	10	30		IKEERN
CCCCOc1ccc(C(=O)Nc2c(C)cc3nc(N=NC(C)CC)sc3c2C)cc1	ZINC000078400574	557004191	/nfs/dbraw/zinc/00/41/91/557004191.db2.gz	JBSHWGCPFVTRFO-JVWAILMASA-N	0	0	438.597	6.542	10	30		IKEERN
Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/c2cccc(C)c2)cc1	ZINC000020368330	557012159	/nfs/dbraw/zinc/01/21/59/557012159.db2.gz	TZMVXQRRUZUNEC-OEAKJJBVSA-N	0	0	443.366	5.617	10	30		IKEERN
C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2[C@H]1C	ZINC000101706128	557125820	/nfs/dbraw/zinc/12/58/20/557125820.db2.gz	XWMMEBCFHUKHEX-FTPWLFHRSA-N	0	0	426.729	8.025	10	30		IKEERN
CC(C)(C)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)n(-c2ccc(C#N)cc2)n1	ZINC000023428656	557354874	/nfs/dbraw/zinc/35/48/74/557354874.db2.gz	YTCYMPAIYSMOEW-UHFFFAOYSA-N	0	0	430.405	5.452	10	30		IKEERN
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	ZINC000005382901	560201506	/nfs/dbraw/zinc/20/15/06/560201506.db2.gz	MQYXUWHLBZFQQO-ZHWHNTLZSA-N	0	0	426.729	8.025	10	30	in-vitro	IKEERN
CCOc1ccc(C=CC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)cc1OC	ZINC000033535765	563084607	/nfs/dbraw/zinc/08/46/07/563084607.db2.gz	RBSRLSNLDOCVBG-POHAHGRESA-N	0	0	447.535	5.089	10	30		IKEERN
CCCn1c2ccccc2nc1-c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)cc1	ZINC000040892889	563110145	/nfs/dbraw/zinc/11/01/45/563110145.db2.gz	SXQHKLQRXGNALN-UHFFFAOYSA-N	0	0	436.624	7.287	10	30		IKEERN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000059522401	563146643	/nfs/dbraw/zinc/14/66/43/563146643.db2.gz	OXTHCMFUXVRIEM-IAGONARPSA-N	0	0	428.400	5.295	10	30		IKEERN
CCCCO[C@H](C)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000103539405	568792733	/nfs/dbraw/zinc/79/27/33/568792733.db2.gz	KJCKRWOXJGZHJF-ZETCQYMHSA-N	0	0	432.245	5.607	10	30		IKEERN
N#Cc1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1	ZINC000103594342	568792782	/nfs/dbraw/zinc/79/27/82/568792782.db2.gz	PSNPDLVLSPQRAJ-UHFFFAOYSA-N	0	0	433.192	5.379	10	30		IKEERN
C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)/C=C/[C@@](C)(O)C(C)(C)O	ZINC000669679112	568938012	/nfs/dbraw/zinc/93/80/12/568938012.db2.gz	BPEQZNMKGFTMQE-FTGPSEFCSA-N	0	0	428.657	5.871	10	30		IKEERN
O=C(c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1)[C@H]1O[C@@H]1c1ccccc1	ZINC000032106119	569257467	/nfs/dbraw/zinc/25/74/67/569257467.db2.gz	GUNFZMQFFRJZDR-DHIUTWEWSA-N	0	0	446.300	5.280	10	30		IKEERN
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]5CCC[C@@]5(C)CC[C@@H]43)C2)cc1	ZINC000048546770	569258220	/nfs/dbraw/zinc/25/82/20/569258220.db2.gz	DJKUHJBPRWSFHW-KISOAEQDSA-N	0	0	430.654	6.502	10	30		IKEERN
Cc1cc(C)c(N=Cc2ccc(OC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1C	ZINC000002165531	569262803	/nfs/dbraw/zinc/26/28/03/569262803.db2.gz	JJCIWJLUOGLHQQ-LGJNPRDNSA-N	0	0	427.331	7.280	10	30		IKEERN
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@H]3O[C@]32C1	ZINC000261493363	569282153	/nfs/dbraw/zinc/28/21/53/569282153.db2.gz	VEEBKUQFPONGGR-VIIQLXMASA-N	0	0	444.700	7.171	10	30		IKEERN
C=C(CC[C@@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)C(=O)CC[C@@]21C	ZINC000263584642	569282347	/nfs/dbraw/zinc/28/23/47/569282347.db2.gz	XWOMRCJXZABUBD-ULVNQXNSSA-N	0	0	426.685	7.364	10	30		IKEERN
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256434206	571857894	/nfs/dbraw/zinc/85/78/94/571857894.db2.gz	IWNCBADONFSAAW-SOCLFKFGSA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
CC1=C(C)C(=O)C(CC[C@](C)(O)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)=C(C)C1=O	ZINC000100777501	574418737	/nfs/dbraw/zinc/41/87/37/574418737.db2.gz	LTVDFSLWFKLJDQ-UETOGOEVSA-N	0	0	446.716	7.761	10	30	endogenous,in-man	IKEERN
C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H]1C(=O)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C	ZINC000095913937	291394735	/nfs/dbraw/zinc/39/47/35/291394735.db2.gz	DVVFWIFZKRQOJA-YNGDVNFKSA-N	0	0	444.700	6.319	10	30	biogenic,in-vitro	IKEERN
C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	ZINC000096023629	518648847	/nfs/dbraw/zinc/64/88/47/518648847.db2.gz	TYAFBMTZMSJDIO-LOCPLYNGSA-N	0	0	430.673	5.496	10	30	biogenic	IKEERN
C=C1C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO	ZINC000096023884	518664551	/nfs/dbraw/zinc/66/45/51/518664551.db2.gz	WGSYIFPPMZUQAN-IZCLTQQPSA-N	0	0	426.597	5.312	10	30	biogenic	IKEERN
C=CC(C)(C)[C@@H](C(=O)OC)[C@H](O)c1ccc(OCc2ccccc2)cc1OCC=C(C)C	ZINC000071973902	518682453	/nfs/dbraw/zinc/68/24/53/518682453.db2.gz	FAJUZELWJXCGBQ-JWQCQUIFSA-N	0	0	438.564	5.645	10	30		IKEERN
C=CCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2	ZINC000020467885	518933049	/nfs/dbraw/zinc/93/30/49/518933049.db2.gz	YWQWZUIDMPMYDO-CQSZACIVSA-N	0	0	431.001	5.721	10	30		IKEERN
CC#Cc1cc(CC[C@@H](C)CCCC(C)C)c(C#CC)cc1CC[C@H](C)CCCC(C)C	ZINC000060290681	519346997	/nfs/dbraw/zinc/34/69/97/519346997.db2.gz	KOJNSQDUDBOUPL-HNRBIFIRSA-N	0	0	434.752	9.219	10	30		IKEERN
CCCCCC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@@H]1C1CCCCC1	ZINC000038450895	519922014	/nfs/dbraw/zinc/92/20/14/519922014.db2.gz	XBHWEGOSNNPLJL-HXUWFJFHSA-N	0	0	434.374	5.706	10	30		IKEERN
CCCCCC(O)=C1C(=O)C(=O)N(c2ccc(Br)cc2)[C@H]1C1CCCCC1	ZINC000038450896	519922448	/nfs/dbraw/zinc/92/24/48/519922448.db2.gz	XBHWEGOSNNPLJL-FQEVSTJZSA-N	0	0	434.374	5.706	10	30		IKEERN
CCCCCCCC(=O)OC[C@H](COCc1ccccc1)OC(=O)CCCCCCC	ZINC000072399754	519966797	/nfs/dbraw/zinc/96/67/97/519966797.db2.gz	YKYDQMIJNZBEQD-DEOSSOPVSA-N	0	0	434.617	6.379	10	30		IKEERN
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O	ZINC000062240031	519995271	/nfs/dbraw/zinc/99/52/71/519995271.db2.gz	CGNVIRPGBUXJES-UHFFFAOYSA-N	0	0	436.809	11.128	10	30	endogenous,in-man	IKEERN
CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccccc1	ZINC000071788542	519997119	/nfs/dbraw/zinc/99/71/19/519997119.db2.gz	AVIFKOIVNVRTPE-NDEPHWFRSA-N	0	0	434.705	7.842	10	30		IKEERN
CCCCCCCCCCCCCCCCNC(=O)/C=C/C(=O)N(CCC#N)CCC#N	ZINC000100167144	519998785	/nfs/dbraw/zinc/99/87/85/519998785.db2.gz	KOUCFECHLDMUIB-VHEBQXMUSA-N	0	0	444.664	5.796	10	30		IKEERN
CCCCCCCCCCCCCCCCNC(=S)NC(=O)c1ccccc1OC	ZINC000100029371	519998976	/nfs/dbraw/zinc/99/89/76/519998976.db2.gz	CQSDYYZSNZOLLW-UHFFFAOYSA-N	0	0	434.690	6.781	10	30		IKEERN
CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCCCCCC	ZINC000043066584	520005222	/nfs/dbraw/zinc/00/52/22/520005222.db2.gz	LGOFBZUQIUVJFS-DQEYMECFSA-N	0	0	427.714	6.666	10	30		IKEERN
CCCCCCCCCCCCOc1ccc(NC(=O)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000103601529	520011531	/nfs/dbraw/zinc/01/15/31/520011531.db2.gz	MYDGUCXJKIKPEA-UHFFFAOYSA-N	0	0	440.584	7.076	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cc(OC)cc(OC)c3)c(C)c2s1	ZINC000078400592	520182150	/nfs/dbraw/zinc/18/21/50/520182150.db2.gz	YWQNKMGYWWWPGU-DHRITJCHSA-N	0	0	426.542	5.380	10	30		IKEERN
CCC(C)N=Nc1nc2c(s1)c(Cl)c(NC(=O)c1ccccc1Cl)cc2Cl	ZINC000078400705	520182352	/nfs/dbraw/zinc/18/23/52/520182352.db2.gz	SFFKMJJPUOUQQV-PGGKNCGUSA-N	0	0	441.771	6.707	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3cccc(Br)c3)c(C)c2s1	ZINC000078397726	520182388	/nfs/dbraw/zinc/18/23/88/520182388.db2.gz	IYDBUDXGJSIYJM-WYMPLXKRSA-N	0	0	445.386	6.126	10	30		IKEERN
CC12CC3(C)CC(C)(C1)CC(C(=O)/N=C1/N=C4C=CC(Cl)=CN4Cc4ccccc41)(C2)C3	ZINC000012490784	520786514	/nfs/dbraw/zinc/78/65/14/520786514.db2.gz	KMHOPZNJRPOSGI-JBASAIQMSA-N	0	0	448.010	6.211	10	30		IKEERN
COc1ccc(/C=C\C(=O)Nc2sc3c(c2C#N)CCCC3)cc1COc1ccccc1	ZINC000033523462	523433291	/nfs/dbraw/zinc/43/32/91/523433291.db2.gz	UUYYRRKVNBNWDD-OWBHPGMISA-N	0	0	444.556	5.738	10	30		IKEERN
COc1ccc(/C=N/c2ccccc2CCc2ccccc2/N=C\c2ccc(OC)cc2)cc1	ZINC000095080595	523455507	/nfs/dbraw/zinc/45/55/07/523455507.db2.gz	CBNZDEGAHIIYIW-MXEGIGMXSA-N	0	0	448.566	6.990	10	30		IKEERN
COc1ccc(/N=C2/S/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C(=O)N2C)cc1	ZINC000033349591	523466508	/nfs/dbraw/zinc/46/65/08/523466508.db2.gz	VCUUGNMDCWTESF-VCICBFQVSA-N	0	0	448.519	5.647	10	30		IKEERN
CCc1ccc(/N=C2/S/C(=C/c3cccc(OC)c3)C(=O)N2c2ccc(CC)cc2)cc1	ZINC000033348039	523875389	/nfs/dbraw/zinc/87/53/89/523875389.db2.gz	OGDLPSCUKHXIFJ-IXTCTEKTSA-N	0	0	442.584	6.629	10	30		IKEERN
COc1ccc(CCNC(C)=C/N=C2/N=C(Nc3ccc(F)c(Cl)c3)S2)c(OC)c1	ZINC000058976282	523944024	/nfs/dbraw/zinc/94/40/24/523944024.db2.gz	BHKZTZHXKMZDFZ-SEYXRHQNSA-N	0	0	448.951	5.061	10	30		IKEERN
COc1ccccc1/N=C1/SCCCN1C(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3	ZINC000013098612	524327974	/nfs/dbraw/zinc/32/79/74/524327974.db2.gz	WJQBTRQHJWKXAD-WXRBUQAXSA-N	0	0	433.577	5.568	10	30		IKEERN
COc1cccc(-c2cc(-c3cccs3)c(C#N)c(SCc3ccc(Cl)cc3)n2)c1	ZINC000020274509	525698229	/nfs/dbraw/zinc/69/82/29/525698229.db2.gz	RKXMLWCWUGSUQP-UHFFFAOYSA-N	0	0	449.000	7.303	10	30		IKEERN
C[C@H](O[C@@H]1OCCN[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000095950580	525922739	/nfs/dbraw/zinc/92/27/39/525922739.db2.gz	AFBDSAJOMZYQAI-PDSMFRHLSA-N	0	0	437.355	5.628	10	30		IKEERN
C[C@H](O[C@H]1OCCN[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000022052850	525922892	/nfs/dbraw/zinc/92/28/92/525922892.db2.gz	AFBDSAJOMZYQAI-FJNPEDAXSA-N	0	0	437.355	5.628	10	30		IKEERN
Cc1ccc(/N=C2/S/C(=C/c3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)cc1	ZINC000100138398	525967592	/nfs/dbraw/zinc/96/75/92/525967592.db2.gz	QEPHNXKTLMAJFR-HRRUJZEASA-N	0	0	428.513	5.841	10	30		IKEERN
N#Cc1cc(Cl)cc(Oc2cc(OCc3[nH]nc4nc(N)ccc43)cc(F)c2Cl)c1	ZINC000034891791	526553062	/nfs/dbraw/zinc/55/30/62/526553062.db2.gz	JDKMJELQOXOOJD-UHFFFAOYSA-N	0	0	444.253	5.229	10	30		IKEERN
O=C1c2ccccc2C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=Cc1ccc(Cl)cc1	ZINC000020530770	527126726	/nfs/dbraw/zinc/12/67/26/527126726.db2.gz	FOXZQROSFZSNNW-GXBBLNCVSA-N	0	0	448.822	5.253	10	30		IKEERN
O=S(=O)(c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1)N1CCc2ccccc21	ZINC000095082143	527268564	/nfs/dbraw/zinc/26/85/64/527268564.db2.gz	XVRPYQSAMFOBEX-ZVHZXABRSA-N	0	0	431.344	5.495	10	30		IKEERN
Cc1nn(C)c(Cl)c1C=NOC(=O)Nc1c(C)onc1-c1c(Cl)cccc1Cl	ZINC000002577769	527664920	/nfs/dbraw/zinc/66/49/20/527664920.db2.gz	RVJYYYRKJGEHRF-QPSGOUHRSA-N	0	0	442.690	5.235	10	30		IKEERN
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256078662	574422094	/nfs/dbraw/zinc/42/20/94/574422094.db2.gz	ICFXJOAKQGDRCT-XGROMABTSA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
Cc1ccc(/C=N\c2ccc(-c3cc(-c4ccccc4)nc4ccc5ccccc5c43)cc2)cc1	ZINC000004558656	556001046	/nfs/dbraw/zinc/00/10/46/556001046.db2.gz	QQZZLFOPUQFOQK-VQNDASPWSA-N	0	0	448.569	8.781	10	30		IKEERN
CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OC(=O)c1ccccc1Cl	ZINC000017086235	556657493	/nfs/dbraw/zinc/65/74/93/556657493.db2.gz	UZWZLUFZZFXZOG-RGEXLXHISA-N	0	0	447.874	5.302	10	30		IKEERN
COC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4Cl)NC3=O)o2)cc1	ZINC000020220890	557000718	/nfs/dbraw/zinc/00/07/18/557000718.db2.gz	MHQVCTXHXIKVRG-UNOMPAQXSA-N	0	0	438.892	5.278	10	30		IKEERN
COc1cc(/C=N/OC(=O)c2cccc(Cl)c2)ccc1OCc1c(F)cccc1Cl	ZINC000020228628	557001342	/nfs/dbraw/zinc/00/13/42/557001342.db2.gz	ZWQLZLDUHNTLKR-RPPGKUMJSA-N	0	0	448.277	5.911	10	30		IKEERN
COc1cc(/C=N/OC(=O)c2ccc(Cl)cc2)ccc1OCc1c(F)cccc1Cl	ZINC000020228626	557001384	/nfs/dbraw/zinc/00/13/84/557001384.db2.gz	BXDKWFDXXRFTPJ-RPPGKUMJSA-N	0	0	448.277	5.911	10	30		IKEERN
COc1cccc(/N=C(\SCc2c(C)c(C)c(C)c(C)c2C)N(CCC#N)CCC#N)c1	ZINC000020413999	557014548	/nfs/dbraw/zinc/01/45/48/557014548.db2.gz	ICMITAIQPYGNJJ-WCTVFOPTSA-N	0	0	448.636	6.288	10	30		IKEERN
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000095913349	557293854	/nfs/dbraw/zinc/29/38/54/557293854.db2.gz	RFCPTXGFYWKJJB-DACKGDCOSA-N	0	0	442.728	6.997	10	30	biogenic	IKEERN
Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c(C)c1	ZINC000102963933	557311011	/nfs/dbraw/zinc/31/10/11/557311011.db2.gz	LFPHMBOIEXIZCV-VQAHOFKPSA-N	0	0	429.545	5.468	10	30		IKEERN
Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)c(C)c1	ZINC000102963938	557311083	/nfs/dbraw/zinc/31/10/83/557311083.db2.gz	LFPHMBOIEXIZCV-OZSVZHKOSA-N	0	0	429.545	5.468	10	30		IKEERN
CO/N=C(\C)[C@H]1/C(=N/OC)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118914449	557405235	/nfs/dbraw/zinc/40/52/35/557405235.db2.gz	KLCZPBNZZJGNRW-HIVPYBMQSA-N	0	0	432.605	5.212	10	30		IKEERN
C[C@]12CC[C@H]3[C@@H](CCC4C=C(N=Nc5cccc(Cl)c5Cl)CC[C@@]43C)[C@@H]1CCC2=O	ZINC000118919435	557406396	/nfs/dbraw/zinc/40/63/96/557406396.db2.gz	HESAJDXBMHQLJH-ZUBSSNFLSA-N	0	0	445.434	7.293	10	30		IKEERN
CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C	ZINC000004096249	560193998	/nfs/dbraw/zinc/19/39/98/560193998.db2.gz	XUBCLKHKJZCPFZ-UMKPQZCOSA-N	0	0	428.701	7.156	10	30	in-vitro	IKEERN
C=C1C[C@H](CCCCCCCCCCOc2c3ccoc3cc3oc(=O)ccc32)OC1=O	ZINC000028755092	563063328	/nfs/dbraw/zinc/06/33/28/563063328.db2.gz	CCARVICJKPMIPA-IBGZPJMESA-N	0	0	438.520	6.301	10	30		IKEERN
CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(OC)cc(OC)cc1OC	ZINC000036349499	563093218	/nfs/dbraw/zinc/09/32/18/563093218.db2.gz	YYMMCKTYZLLVOG-OUKQBFOZSA-N	0	0	447.660	7.688	10	30		IKEERN
O=C([O-])C[NH+]=C(Nc1cc(Cl)cc(Cl)c1)NC(c1ccccc1)c1ccccc1	ZINC000095565657	563183311	/nfs/dbraw/zinc/18/33/11/563183311.db2.gz	QMIBAVZANYVPEF-UHFFFAOYSA-N	0	0	428.319	5.225	10	30		IKEERN
C=C(C)[C@H]1CC[C@@]2(C=O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12	ZINC000669679182	568938016	/nfs/dbraw/zinc/93/80/16/568938016.db2.gz	FELCJAPFJOPHSD-ABHPCVNUSA-N	0	0	440.712	7.204	10	30		IKEERN
CCOc1ccc(/C=C2/SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)cc1OC	ZINC000252629594	569203860	/nfs/dbraw/zinc/20/38/60/569203860.db2.gz	UJPJRKNWBKBOKH-SUOSWRNOSA-N	0	0	436.577	6.031	10	30		IKEERN
C[C@H](C[C@H](O)[C@@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C[C@@H]4CC[C@]3(C)[C@@]2(C)CC1	ZINC000096334677	569250163	/nfs/dbraw/zinc/25/01/63/569250163.db2.gz	XOWUWSRAQZUPJP-ASMOWKBLSA-N	0	0	444.656	5.204	10	30		IKEERN
C=C1CC[C@@H](O)C/C1=C/[C@H](O)[C@]1(O)CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]21	ZINC000253387355	569272343	/nfs/dbraw/zinc/27/23/43/569272343.db2.gz	KXILCRGOVVVVRF-CNTBKXAYSA-N	0	0	430.673	5.807	10	30		IKEERN
C=CC/N=c1/scc(-c2ccc(Cl)cc2)n1NC(=O)c1cccc(Br)c1	ZINC000261492747	569282238	/nfs/dbraw/zinc/28/22/38/569282238.db2.gz	OAVWKEFHGZXQTP-ZBJSNUHESA-N	0	0	448.773	5.103	10	30		IKEERN
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)[C@H](O)CC[C@]12C	ZINC000263619261	569282343	/nfs/dbraw/zinc/28/23/43/569282343.db2.gz	XTMCMWDQTSZMIH-FFGGRVHLSA-N	0	0	446.716	6.111	10	30		IKEERN
CC[N+](CC)(CCCC(=N[O-])C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1	ZINC000254430213	717170648	/nfs/dbraw/zinc/17/06/48/717170648.db2.gz	RDRXJUPAAVBLKZ-UHFFFAOYSA-O	0	0	431.600	5.590	10	30		IKEERN
C=C(CC[C@@H]1OC1(C)C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C	ZINC000096023659	290672905	/nfs/dbraw/zinc/67/29/05/290672905.db2.gz	HKRMRIDUAZDXGO-UGJKGGJJSA-N	0	0	440.712	7.754	10	30	biogenic	IKEERN
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000040412528	290673543	/nfs/dbraw/zinc/67/35/43/290673543.db2.gz	ZUBZPUNHXGLZSQ-BHMAJAPKSA-N	0	0	440.712	7.205	10	30	biogenic	IKEERN
CC(C)=CCC[C@@H](C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	ZINC000005158720	290691291	/nfs/dbraw/zinc/69/12/91/290691291.db2.gz	BDXXTCGLJBYHHM-ILLHTMCHSA-N	0	0	440.712	7.658	10	30	biogenic	IKEERN
C=C1CC[C@H](OC(C)=O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]12	ZINC000026522834	518665738	/nfs/dbraw/zinc/66/57/38/518665738.db2.gz	GZYBASLBGWILGA-GIRWNUKXSA-N	0	0	438.696	8.212	10	30		IKEERN
C=CCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)Nc1ccc(SC)cc1	ZINC000035766367	518745991	/nfs/dbraw/zinc/74/59/91/518745991.db2.gz	GFUMFUZCGXNAQS-UHFFFAOYSA-N	0	0	449.576	5.250	10	30		IKEERN
C=CCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCC=C)c(OC)c3)C2=O)cc1OC	ZINC000033448159	519014415	/nfs/dbraw/zinc/01/44/15/519014415.db2.gz	OGZFDKQGRDZPER-YHARCJFQSA-N	0	0	432.516	5.663	10	30		IKEERN
CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)c2cccc3c(C)c(C)[nH]c32)cc1	ZINC000012152478	519345262	/nfs/dbraw/zinc/34/52/62/519345262.db2.gz	ZIDSXXYSYGHNSY-UHFFFAOYSA-N	0	0	437.543	5.424	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccc(Br)cc3)c(C)c2s1	ZINC000078397728	520181662	/nfs/dbraw/zinc/18/16/62/520181662.db2.gz	HHZSASAPTSJLHP-WYMPLXKRSA-N	0	0	445.386	6.126	10	30		IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)c3ccccc3Br)c(C)c2s1	ZINC000078397719	520182947	/nfs/dbraw/zinc/18/29/47/520182947.db2.gz	PNCYRPRRWJRQSU-WYMPLXKRSA-N	0	0	445.386	6.126	10	30		IKEERN
CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2C1	ZINC000040894335	520413376	/nfs/dbraw/zinc/41/33/76/520413376.db2.gz	XQIVDOSRZQSWFL-QKMNFNRLSA-N	0	0	438.696	7.556	10	30	biogenic,in-vitro	IKEERN
CCOc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1O	ZINC000100223259	520623978	/nfs/dbraw/zinc/62/39/78/520623978.db2.gz	NAPOFXOYNJXIQX-PHSRYYMBSA-N	0	0	444.556	6.216	10	30		IKEERN
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(C(=O)c2ccccc2)c1	ZINC000071789490	520651382	/nfs/dbraw/zinc/65/13/82/520651382.db2.gz	KOWWUNWZCOKAIT-WSTZPKSXSA-N	0	0	428.315	5.617	10	30		IKEERN
CCN(CC)c1ccc(/N=C2/C=C(C(=O)Nc3ccccc3)C(=O)c3ccccc32)c(C)c1	ZINC000002556892	520885168	/nfs/dbraw/zinc/88/51/68/520885168.db2.gz	ZYKBEIDPRRYKKQ-BXVZCJGGSA-N	0	0	437.543	5.723	10	30		IKEERN
CN(C)c1cc(C(F)(F)F)cc(-c2cccc(CC(=O)C=Nc3ccccc3Cl)c2)n1	ZINC000095082533	522118864	/nfs/dbraw/zinc/11/88/64/522118864.db2.gz	AUWIICYTLJPTDE-CCVNUDIWSA-N	0	0	445.872	6.001	10	30		IKEERN
Cc1ccc(S(=O)(=O)/N=C2\C=C(SCc3ccccc3)C(=O)c3ccccc32)cc1	ZINC000008898296	525484607	/nfs/dbraw/zinc/48/46/07/525484607.db2.gz	ADSZKAGKDYDNBC-YYDJUVGSSA-N	0	0	433.554	5.187	10	30		IKEERN
COc1ccc2c(c1)CC[C@@H]1[C@@H]3C/C(=C/c4ccc(OC(F)F)cc4)C(=O)[C@@]3(C)CC[C@@H]21	ZINC000035718233	525532879	/nfs/dbraw/zinc/53/28/79/525532879.db2.gz	SDYMIDMUFXWPCF-DUEZLBFVSA-N	0	0	438.514	6.415	10	30		IKEERN
Cc1cc2c(c3c1C(=O)/C(=C/c1cc4ccccc4o1)O3)CN(Cc1cccs1)CO2	ZINC000094993322	525590336	/nfs/dbraw/zinc/59/03/36/525590336.db2.gz	DEIGRDGTHRCEEB-JJFYIABZSA-N	0	0	429.497	5.771	10	30		IKEERN
Cc1ccc(-c2ccc(CCC(=O)NCc3cccnc3)n2-c2ccc(CC#N)cc2)c(C)c1	ZINC000023460753	525750705	/nfs/dbraw/zinc/75/07/05/525750705.db2.gz	IERHKKOSUIPFOS-UHFFFAOYSA-N	0	0	448.570	5.471	10	30		IKEERN
COc1cccc(C(C)N=Nc2ccc(C(=O)c3c(C)cc4ccccn43)cc2[N+](=O)[O-])c1	ZINC000012563266	525758550	/nfs/dbraw/zinc/75/85/50/525758550.db2.gz	LTHURSJWEAWVLK-YZSQISJMSA-N	0	0	442.475	5.232	10	30		IKEERN
C[C@H](O[C@@H]1OCCN[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000090558083	525922775	/nfs/dbraw/zinc/92/27/75/525922775.db2.gz	AFBDSAJOMZYQAI-NBHSMZAVSA-N	0	0	437.355	5.628	10	30		IKEERN
N#CC(=NNc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1	ZINC000012369041	526428341	/nfs/dbraw/zinc/42/83/41/526428341.db2.gz	XYOTZTRCAUYUBJ-JVWAILMASA-N	0	0	433.842	6.262	10	30		IKEERN
N#CCCCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000095937963	526443102	/nfs/dbraw/zinc/44/31/02/526443102.db2.gz	WCHDVJKTPFNXLD-UHFFFAOYSA-N	0	0	437.939	6.171	10	30		IKEERN
O=C1/C(=C\c2ccc(Br)cc2)CCC/C1=C/c1ccc(Br)cc1	ZINC000012367712	526945878	/nfs/dbraw/zinc/94/58/78/526945878.db2.gz	HXRSOYCNABLYMF-MCOFMCJXSA-N	0	0	432.155	6.432	10	30		IKEERN
O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1[C@H]1CCCc2ccccc21	ZINC000035377147	526946666	/nfs/dbraw/zinc/94/66/66/526946666.db2.gz	TWKSTXVZGLYRBY-QRRLKWKSSA-N	0	0	444.987	7.022	10	30		IKEERN
O=C1O[C@@H]2CCCC[C@H]2C(Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)=C1[N+](=O)[O-]	ZINC000020530239	527101229	/nfs/dbraw/zinc/10/12/29/527101229.db2.gz	WMSMOSSVCBARER-QZTJIDSGSA-N	0	0	447.516	5.493	10	30		IKEERN
O=S(=O)(c1ccc(/N=C/c2c3ccccc3cc3ccccc32)cc1)N1CCCCC1	ZINC000100041649	527267580	/nfs/dbraw/zinc/26/75/80/527267580.db2.gz	PEAKSWOVQXJHDY-ZXVVBBHZSA-N	0	0	428.557	5.918	10	30		IKEERN
O=S(=O)(c1ccc(/N=C\c2ccc(Cl)cc2Cl)cc1)N1CCc2ccccc21	ZINC000012572278	527269304	/nfs/dbraw/zinc/26/93/04/527269304.db2.gz	CZCKEMHDHZGLTF-OYKKKHCWSA-N	0	0	431.344	5.495	10	30		IKEERN
O=S(=O)(c1ccc(/N=C\c2cccc(Cl)c2Cl)cc1)N1CCc2ccccc21	ZINC000012572272	527269486	/nfs/dbraw/zinc/26/94/86/527269486.db2.gz	IWDMYOKWNOKWMO-OYKKKHCWSA-N	0	0	431.344	5.495	10	30		IKEERN
O=C(Nc1cccc(Cl)c1)c1cccc(/N=C\c2cc(Br)ccc2O)c1	ZINC000012403608	527343937	/nfs/dbraw/zinc/34/39/37/527343937.db2.gz	MMQGQTLDPZPOHQ-FMCGGJTJSA-N	0	0	429.701	5.811	10	30		IKEERN
O=[N+]([O-])c1cccc(/C=C/C=Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1	ZINC000255004129	527382837	/nfs/dbraw/zinc/38/28/37/527382837.db2.gz	PQMQLKQXFSQCGQ-NHIQZFGHSA-N	0	0	438.270	7.126	10	30		IKEERN
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	ZINC000008426902	527608329	/nfs/dbraw/zinc/60/83/29/527608329.db2.gz	YSLRRAQSYIDFNY-LZWSPWQCSA-N	0	0	440.724	6.251	10	30		IKEERN
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C	ZINC000256434199	574422435	/nfs/dbraw/zinc/42/24/35/574422435.db2.gz	IWNCBADONFSAAW-IZEATLJJSA-N	0	0	428.701	7.204	10	30	endogenous,in-man	IKEERN
CCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)cc1	ZINC000003064749	555884083	/nfs/dbraw/zinc/88/40/83/555884083.db2.gz	ZOPCOMMCFHEWGC-UHFFFAOYSA-N	0	0	427.500	6.119	10	30		IKEERN
CCCCOc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1	ZINC000006480837	556091136	/nfs/dbraw/zinc/09/11/36/556091136.db2.gz	DYLYMOZKIYGEOH-VUTHCHCSSA-N	0	0	440.522	6.575	10	30		IKEERN
C/C(=N\OCc1c(Cl)cccc1Cl)c1nnn(-c2cccc(Cl)c2Cl)c1C	ZINC000008616505	556192702	/nfs/dbraw/zinc/19/27/02/556192702.db2.gz	QCYGFLDQBVLTDF-YSURURNPSA-N	0	0	444.149	6.130	10	30		IKEERN
CCCCOc1ccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1	ZINC000033906587	556569071	/nfs/dbraw/zinc/56/90/71/556569071.db2.gz	DYLYMOZKIYGEOH-CEUNXORHSA-N	0	0	440.522	6.575	10	30		IKEERN
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O	ZINC000062234019	556813962	/nfs/dbraw/zinc/81/39/62/556813962.db2.gz	ISKFXOKNNWWGBM-UHFFFAOYSA-N	0	0	436.809	11.128	10	30	in-vitro	IKEERN
CCC(C)N=Nc1nc2cc(C)c(NC(=O)COc3ccc(C(C)C)cc3)c(C)c2s1	ZINC000078400617	557004150	/nfs/dbraw/zinc/00/41/50/557004150.db2.gz	IMXGGBBCUYOBKJ-JVWAILMASA-N	0	0	438.597	6.252	10	30		IKEERN
N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1	ZINC000725236963	557046657	/nfs/dbraw/zinc/04/66/57/557046657.db2.gz	UXLUNMKSQUMWLH-UHFFFAOYSA-N	0	0	438.840	6.665	10	30		IKEERN
CCCCCCCCCCC(=S)CCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1	ZINC000100057734	557239180	/nfs/dbraw/zinc/23/91/80/557239180.db2.gz	PQBMDSVRVRDBPW-UHFFFAOYSA-N	0	0	444.637	7.468	10	30		IKEERN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@](C)(O)C(C)C)C[C@@H](O)C[C@@H]1O	ZINC000004791507	560200061	/nfs/dbraw/zinc/20/00/61/560200061.db2.gz	ODZFJAXAEXQSKL-WRJREGAQSA-N	0	0	428.657	5.727	10	30	investigational	IKEERN
C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12	ZINC000013307295	560213961	/nfs/dbraw/zinc/21/39/61/560213961.db2.gz	OPDQSNQDIGJUIR-FEHKDBFISA-N	0	0	426.729	8.789	10	30	in-vitro	IKEERN
C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C	ZINC000013548712	560219680	/nfs/dbraw/zinc/21/96/80/560219680.db2.gz	IXHACUTUTOCSJE-CUIMAKJMSA-N	0	0	440.756	8.415	10	30	in-vitro	IKEERN
CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1	ZINC000004098968	562941738	/nfs/dbraw/zinc/94/17/38/562941738.db2.gz	ZXQYGBMAQZUVMI-CSQGAIINSA-N	0	0	449.856	6.544	10	30	in-man	IKEERN
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000014711626	563014928	/nfs/dbraw/zinc/01/49/28/563014928.db2.gz	LTTQKYMNTNISSZ-QMHKHESXSA-N	0	0	438.520	5.610	10	30	biogenic,in-vitro	IKEERN
CCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC	ZINC000043888357	563121429	/nfs/dbraw/zinc/12/14/29/563121429.db2.gz	DAGYDJHSDMRWJX-VMPREFPWSA-N	0	0	440.797	9.501	10	30	endogenous,in-man	IKEERN
COCOC(C)(C)C#CC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C	ZINC000026522210	568862860	/nfs/dbraw/zinc/86/28/60/568862860.db2.gz	KHCJJTDZYYBWIM-FWMFXEEISA-N	0	0	440.580	5.036	10	30		IKEERN
O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc3c(cc2Br)OCO3)cc1	ZINC000001881382	568917500	/nfs/dbraw/zinc/91/75/00/568917500.db2.gz	WEHCGKDGAVARQG-BRJLIKDPSA-N	0	0	448.272	5.702	10	30		IKEERN
O=[N+]([O-])c1cccc(C=Nn2cc(-c3ccccc3)nc2N=Cc2cc(Cl)ccc2O)c1	ZINC000252626225	569203302	/nfs/dbraw/zinc/20/33/02/569203302.db2.gz	QYSXCIYVRRBUSS-UHFFFAOYSA-N	0	0	445.866	5.450	10	30		IKEERN
CC(=O)Oc1ccc(-c2ccc(/C=N/c3ccccc3-c3nc4ccccc4[nH]3)cc2)cc1	ZINC000027468543	569215188	/nfs/dbraw/zinc/21/51/88/569215188.db2.gz	VNEQIEFICHLZCU-RDRPBHBLSA-N	0	0	431.495	6.573	10	30		IKEERN
O=C(c1c(=O)[nH]c2ccc(Br)cc2c1-c1ccccc1)[C@@H]1O[C@H]1c1ccccc1	ZINC000032106121	569257455	/nfs/dbraw/zinc/25/74/55/569257455.db2.gz	GUNFZMQFFRJZDR-GOTSBHOMSA-N	0	0	446.300	5.280	10	30		IKEERN
N#Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(I)c1	ZINC000048544724	569258133	/nfs/dbraw/zinc/25/81/33/569258133.db2.gz	WPLRPQIRCQFLKX-UHFFFAOYSA-N	0	0	448.647	5.329	10	30		IKEERN
N#CC(Cc1ccccc1)(Cc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12	ZINC000048547336	569258306	/nfs/dbraw/zinc/25/83/06/569258306.db2.gz	MCRQPTFFXYAFHR-UHFFFAOYSA-N	0	0	426.563	6.936	10	30		IKEERN
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)C(=O)CC[C@@]21C	ZINC000087493062	569262266	/nfs/dbraw/zinc/26/22/66/569262266.db2.gz	DFILFAVPSDARMK-QFNXUBQCSA-N	0	0	444.700	6.319	10	30		IKEERN
C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@H]2C(C)(C)C(=O)CC[C@@]21C	ZINC000087493079	569262288	/nfs/dbraw/zinc/26/22/88/569262288.db2.gz	SCSPVSFAVCLWPP-IKWZPBRWSA-N	0	0	444.700	6.319	10	30		IKEERN
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C	ZINC000087493063	569262296	/nfs/dbraw/zinc/26/22/96/569262296.db2.gz	DFILFAVPSDARMK-NQERPPSKSA-N	0	0	444.700	6.319	10	30		IKEERN
CC1=C(C(=O)OC2CCCC2)[C@H](c2cccc3ccccc32)C2=C(CC(C)(C)CC2=O)N1	ZINC000003098418	569262804	/nfs/dbraw/zinc/26/28/04/569262804.db2.gz	BBJHERABUHMPPB-VWLOTQADSA-N	0	0	429.560	5.930	10	30		IKEERN
C=C(C)[C@H](O)CC[C@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@H]2CC[C@@H]2C(C)(C)C(=O)CC[C@]12C	ZINC000263584406	569282333	/nfs/dbraw/zinc/28/23/33/569282333.db2.gz	SCSPVSFAVCLWPP-BSGQGDCWSA-N	0	0	444.700	6.319	10	30		IKEERN
COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N[C@H](C)c1ccc(SC(C)C)cc1	ZINC000328603294	569318124	/nfs/dbraw/zinc/31/81/24/569318124.db2.gz	FKVXATOOJCGDPE-AGHHOFFYSA-N	0	0	431.602	5.215	10	30		IKEERN
COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)c1ccc(SC(C)C)cc1	ZINC000328603295	569318339	/nfs/dbraw/zinc/31/83/39/569318339.db2.gz	FKVXATOOJCGDPE-XJABCFGWSA-N	0	0	431.602	5.215	10	30		IKEERN
CCOc1ccc2nc(SCCC(=O)Nc3sc4c(c3C#N)CCCC4)sc2c1	ZINC000020177690	569354084	/nfs/dbraw/zinc/35/40/84/569354084.db2.gz	UNEODLCNCUFCTP-UHFFFAOYSA-N	0	0	443.619	5.628	10	30		IKEERN
FC(F)(F)c1nc(/N=C/c2c3ccccc3cc3ccccc32)sc1-c1ccccc1	ZINC000003659001	569455851	/nfs/dbraw/zinc/45/58/51/569455851.db2.gz	WDQWKDYYFUNFOM-WKULSOCRSA-N	0	0	432.470	7.886	10	30		IKEERN
N#Cc1c(SCc2ccccc2)nc2c(c1-c1ccccc1)CC/C2=C\c1ccccc1	ZINC000008399025	569463270	/nfs/dbraw/zinc/46/32/70/569463270.db2.gz	ULUYMMFZEHEIJN-HKOYGPOVSA-N	0	0	430.576	7.399	10	30		IKEERN
C/C(=C\CC1=CC(=O)c2ccccc2C1=O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	ZINC000004654842	571687105	/nfs/dbraw/zinc/68/71/05/571687105.db2.gz	UDYIPZFWVJJQJF-NTLDRPODSA-N	0	0	436.680	8.768	10	30	endogenous,in-man	IKEERN
C/C(=C\CC1=CC(=O)c2ccccc2C1=O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	ZINC000004654839	571687237	/nfs/dbraw/zinc/68/72/37/571687237.db2.gz	UDYIPZFWVJJQJF-KQPZCCJBSA-N	0	0	436.680	8.768	10	30	endogenous,in-man	IKEERN