smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(N/C=C2/CCCCC2=O)ccc1Br	18024942	YEGGNXOPGBKCND-LUAWRHEFSA-N	294.192	4.196	30	50	CIEA	
Oc1ccccc1/C=N/n1c2ccccc2c2ccccc21	1954744	QHQJGFQRVILUJG-DEDYPNTBSA-N	286.334	4.382	30	50	CIEA	
C#CP(=O)(OCc1ccccc1)OCc1ccccc1	200902224	MQZUGUDRKHIBND-UHFFFAOYSA-N	286.267	4.204	30	50	CIEA	
C=CC[C@H](NCc1ccccc1)c1ccc(OC)cc1	323631	PNQQJVPBIIAECA-SFHVURJKSA-N	267.372	4.102	30	50	CIEA	
C[Si](C)(C)C#CCNc1cc(Cl)ccc1Cl	169793677	OJQFSXJUZIAHJR-UHFFFAOYSA-N	272.251	4.286	30	50	CIEA	
N#CC1(c2ccc(-c3ccccc3CO)cc2)CCCC1	426497081	XONMWYITDYTCRX-UHFFFAOYSA-N	277.367	4.181	30	50	CIEA	
Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1Cl	101133974	VLIAQWZVGFFYIQ-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
N#CCc1ccc(C(=O)c2ccc(Cl)cc2Cl)s1	169993	ABOHXJWPZYSXGO-UHFFFAOYSA-N	296.178	4.352	30	50	CIEA	
Cc1snc(SCc2c(F)cccc2Cl)c1C#N	3015858	LXNBSQCNZCUDTP-UHFFFAOYSA-N	298.795	4.408	30	50	CIEA	
CC(=O)c1ccc(N/C=C2/CCc3ccccc3C2=O)cc1	5632265	GKSGWQQPLCJEDU-VBKFSLOCSA-N	291.350	4.014	30	50	CIEA	
CC1=NN([C@@H](C#N)c2ccc(F)cc2)[C@H](c2ccccc2)C1	4783668	VINDNHHXSSRBLW-ROUUACIJSA-N	293.345	4.213	30	50	CIEA	
C=C(Cl)COc1ccc2c(CCCC)cc(=O)oc2c1	4803583	XEESMOOWTUZMJP-UHFFFAOYSA-N	292.762	4.267	30	50	CIEA	
C=CCc1cc(Cl)ccc1OCCCN1CCCCC1	3001992	CWBYEUNOUZXBLP-UHFFFAOYSA-N	293.838	4.323	30	50	CIEA	
C=CCn1c2ccccc2c2nnc(S[C@H](C)CC)nc21	464592	IRPXILZPYAHAKL-LLVKDONJSA-N	298.415	4.056	30	50	CIEA	
CCCCCCCCc1ncncc1Br	100005582	GUCHBVFCLWVYAQ-UHFFFAOYSA-N	271.202	4.142	30	50	CIEA	in-vitro
C=CCOc1ccc2c(-c3ccccc3)cc(=O)oc2c1	1782066	JUYUQNXHIYUYER-UHFFFAOYSA-N	278.307	4.025	30	50	CIEA	
Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)o1	4737481	BXKHXGUWBXLIFW-VMPITWQZSA-N	291.144	4.247	30	50	CIEA	
C=CCOc1cccc(NC(=O)c2cccc(Cl)c2)c1	6697611	XVAKAIVXNOSBDY-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
C=C(C)C[C@@H](NCCc1ccccc1)c1ccco1	20271442	FJHYVBYMGHMBRJ-MRXNPFEDSA-N	255.361	4.119	30	50	CIEA	
Cc1nc2cc(-c3nc(C)c(C)cc3C#N)ccc2s1	1243935949	QIGBMKZBBBTLBA-UHFFFAOYSA-N	279.368	4.155	30	50	CIEA	
COc1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1	4091595	WSSJXMPMQBGMIC-JXMROGBWSA-N	272.731	4.245	30	50	CIEA	
O=C1/C(=C2\Sc3ccccc3C2=O)Sc2ccccc21	4644735	JOUDBUYBGJYFFP-FOCLMDBBSA-N	296.372	4.175	30	50	CIEA	in-vitro
O=[N+]([O-])c1ccc(/C=N/c2cccc(C(F)(F)F)c2)cc1	17719559	DILJLVRUWKDPBX-GIJQJNRQSA-N	294.232	4.364	30	50	CIEA	
CCCCCCCCCCCCNCC(=O)OCC	110164089	QOLIMOFOWZLWMG-UHFFFAOYSA-N	271.445	4.060	30	50	CIEA	
CCN(CC)CC#CC=C(c1ccccc1)c1ccccc1	575443538	YZRMOYSFHQDZCC-UHFFFAOYSA-N	289.422	4.464	30	50	CIEA	
Cc1ccc(-c2nc(C#N)c(Nc3ccccc3)o2)cc1	188946	UETDBTIWYIJNKA-UHFFFAOYSA-N	275.311	4.265	30	50	CIEA	
CCCCOB(OCCCC)[C@H]1C[C@H]1C(F)(F)F	169949341	DAYNCGMXRPDCQV-MNOVXSKESA-N	266.112	4.060	30	50	CIEA	
C=C(C)COc1ccccc1NC(=O)c1ccc(F)cc1	9822350	RFHUXPALKYOECD-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
O=C1CCCC/C1=C/Nc1ccc(Br)cc1F	17967911	BRUWYLNVTOITFY-HJWRWDBZSA-N	298.155	4.027	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1cc(Cl)cc(Cl)c1	6728193	FVMRRSXSWRUAKL-UHFFFAOYSA-N	285.174	4.199	30	50	CIEA	
N#CCc1cccc(-c2nnc(-c3cccc(Cl)c3)o2)c1	1253807078	STYGBFDJFNOPEA-UHFFFAOYSA-N	295.729	4.123	30	50	CIEA	
N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1cccc(F)c1	1397615	HKJBOFYTRYWKQQ-ZDUSSCGKSA-N	287.721	4.359	30	50	CIEA	
Cc1ccc(C(=O)/C=C\c2cccc([N+](=O)[O-])c2)c(C)c1	4582728	JRMZXICDERFSPK-CLFYSBASSA-N	281.311	4.108	30	50	CIEA	
C=CCOc1cccc(NC(=O)c2ccccc2Cl)c1	6701359	GEYWMZITIBPESW-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)CC(C)(C)C1	169746166	XVMFBRCBEYKITB-UHFFFAOYSA-N	264.218	4.390	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(F)c(F)c1)C2	100261646	BVOHBSSSTNPXAP-APPDUMDISA-N	291.341	4.286	30	50	CIEA	
C=CC[Sn](CC=C)(CC=C)CC=C	169743346	XJPKDRJZNZMJQM-UHFFFAOYSA-N	283.003	4.179	30	50	CIEA	
C=CCN(CC=C)C(=O)c1ccccc1Oc1ccccc1	445170	XTQGDVSQTQCPMP-UHFFFAOYSA-N	293.366	4.293	30	50	CIEA	
CCCCCCCCCOC(=O)c1ccccc1C(=O)O	2835857	LNKHFECVVLVFFE-UHFFFAOYSA-N	292.375	4.292	30	50	CIEA	in-vitro
C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1cccnc1	18090303	DZPIWTWQZQPCMY-FYJGNVAPSA-N	270.335	4.403	30	50	CIEA	
O/C(Cc1ccc2c[nH]nc2c1)=N/[C@@H]1CC[C@@H]2CCC[C@H]2C1	329246158	ANFUILCMTVDGQV-OFQRWUPVSA-N	297.402	4.031	30	50	CIEA	
C=C(Cl)C[C@H](N)c1nc(-c2ccc(C(C)C)cc2)no1	872172644	JSXLBUWEMTZWTL-ZDUSSCGKSA-N	291.782	4.002	30	50	CIEA	
Cc1cc(Cl)ccc1Oc1cccc(F)c1C#N	2543641	GKULZZNWGYNUSD-UHFFFAOYSA-N	261.683	4.452	30	50	CIEA	
C=CCc1cccc(C)c1OCCCCN1CCCCC1	3001993	OTUFSSOGNDMXHL-UHFFFAOYSA-N	287.447	4.368	30	50	CIEA	
C=CCC1(N(C(C)=O)c2ccccc2)CCCCC1	210562	KOTVTQGXUGEEQL-UHFFFAOYSA-N	257.377	4.319	30	50	CIEA	
C=CCCCCCCCCNC(=O)OC(C)(C)C	2585688	NBZBQHNWIXSPLW-UHFFFAOYSA-N	255.402	4.428	30	50	CIEA	
C=CCOc1ccc(NC(=O)c2ccccc2SC)cc1	4840116	QSSPPTWNNDIUFJ-UHFFFAOYSA-N	299.395	4.226	30	50	CIEA	
CCN(CCC#N)Cc1ccc(-c2cccc(F)c2C)o1	225533363	WNSHIRBIOJLASL-UHFFFAOYSA-N	286.350	4.130	30	50	CIEA	
N#Cc1ccc2c(ccn2Cc2c(F)cccc2Cl)c1	216945981	HKRJUHAHIRRILB-UHFFFAOYSA-N	284.721	4.354	30	50	CIEA	
N#Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)s1	619510	JAODLCLGMGISGT-UHFFFAOYSA-N	285.759	4.126	30	50	CIEA	
CNC(=O)Oc1ccc(/C=N/c2cc(C)c(C)cc2C)cc1	2141284	HXSGZUVFQKONIJ-RGVLZGJSSA-N	296.370	4.081	30	50	CIEA	
N#CC1(c2ccccc2)CCC(NCc2ccccc2)CC1	6650881	YCTQBMUAJRENSB-UHFFFAOYSA-N	290.410	4.180	30	50	CIEA	
COc1cc(/C=N/c2cccc(C(F)(F)F)c2)ccc1O	18061412	QCBRVUQEBRGFJM-DJKKODMXSA-N	295.260	4.170	30	50	CIEA	
C[C@@]12CCC(=O)[C@H]3O[C@]31CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	25544875	ADQAIISRSVBSFL-LTQAXYDLSA-N	288.431	4.120	30	50	CIEA	
N#Cc1ccccc1-c1nccn1Cc1ccc(Cl)s1	71753563	ULTWJKKAIABVEY-UHFFFAOYSA-N	299.786	4.185	30	50	CIEA	
N#Cc1sc2nc3c(c([C@H]4CC=CCC4)c2c1N)CCC3	101070	PBPJCWZUVYNGIS-JTQLQIEISA-N	295.411	4.063	30	50	CIEA	
C=C(C)COc1ccc(NC(=O)c2ccccc2F)cc1	9813567	NREJKQKAUHOUKI-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
C=C(C)COc1ccccc1CN(C)[C@@H](C)c1ccccn1	55224886	BIIOKAKPXFESTM-INIZCTEOSA-N	296.414	4.230	30	50	CIEA	
Cc1ccc(N=Cc2ccc(N(C)C)cc2)cc1C	254622275	HDROJFNYZIYFFQ-UHFFFAOYSA-N	252.361	4.120	30	50	CIEA	
CC(C)(C)c1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2)c1	296777	SRROYBWFBCWHGV-WOJGMQOQSA-N	298.342	4.349	30	50	CIEA	
O=C(/C=C/c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	4775393	IYNFHONEGUKYTC-RMKNXTFCSA-N	287.702	4.144	30	50	CIEA	
C/C(=C/B1OC(C)(C)C(C)(C)O1)c1ccccc1Cl	306697136	YUVAXHVXLQGLBS-KHPPLWFESA-N	278.588	4.375	30	50	CIEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccco1	4774929	CGFDRFIZOVHGDL-GQCTYLIASA-N	267.111	4.483	30	50	CIEA	
C[C@@H](B1OC(C)(C)C(C)(C)O1)c1cccc(Cl)c1	169989851	DLXPGTXKLIDKLJ-SNVBAGLBSA-N	266.577	4.075	30	50	CIEA	
CC(C)(C)/N=C(/O)[C@@H]1C[C@]12CCOc1ccc(Cl)cc12	328606347	REDKVIJLBZRBDM-LRDDRELGSA-N	293.794	4.135	30	50	CIEA	
COc1ccc(C#N)cc1-c1cncc2c(C)cccc12	2325855237	NURMGDQDBBTVIR-UHFFFAOYSA-N	274.323	4.091	30	50	CIEA	
COc1ccc(OC)c(/C=N/c2ccc(Cl)cc2)c1	4775225	WASHLTGGBRAPBS-LICLKQGHSA-N	275.735	4.108	30	50	CIEA	
C[C@@H](CCC#N)N(C)Cc1ccccc1-c1ccccc1	170607404	MQXYOUSEJKKLNG-INIZCTEOSA-N	278.399	4.478	30	50	CIEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C	254556963	YNVGQYHLRCDXFQ-GTYQWKCWSA-N	284.443	4.314	30	50	CIEA	
CCCn1nccc1-c1ccc(C2(C#N)CCCC2)cc1	426500409	ZUIRCMDRPRRCPX-UHFFFAOYSA-N	279.387	4.295	30	50	CIEA	
C[C@H](c1ccc(-c2ccc(C#N)nc2)cc1)N1CCCCC1	65526331	KCBFWLGKPHBZMA-OAHLLOKOSA-N	291.398	4.167	30	50	CIEA	
O=C1C[C@@H](c2cccs2)CC2=C1C=Nc1ccccc1N2	100128200	BIBZVJYQRWOUDD-NSHDSACASA-N	294.379	4.277	30	50	CIEA	
CC(=O)Nc1ccc(/C=N/c2cccc(Cl)c2)cc1	2141269	XATAHGDHHMIIKS-LICLKQGHSA-N	272.735	4.049	30	50	CIEA	
C#C[C@H](OC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C)/C(C)=C/CC	38614566	YUGWDVYLFSETPE-CWFABOFTSA-N	274.404	4.126	30	50	CIEA	in-vitro
CC1(C)CC2(C=CC(=O)C=C2)C(SCc2ccccc2)=N1	447905	DERDAKKOWIHJAY-UHFFFAOYSA-N	297.423	4.182	30	50	CIEA	
N#Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	568032	NMQAFABDQAKCRS-UHFFFAOYSA-N	271.625	4.490	30	50	CIEA	
C=CCN(CC=C)CCCOc1cccc2ccccc12	3003762	FGAONGYWWQWEFU-UHFFFAOYSA-N	281.399	4.283	30	50	CIEA	
Oc1ccc(O)c([S@@+]2CCC[C@H](C3CCCCC3)C2)c1	4084803	UNLLYVYAZQIRIP-XOBRGWDASA-O	293.452	4.065	30	50	CIEA	
Cc1cc(Cl)ccc1NC(=O)Oc1ccc(C#N)cc1	398035	ISXUOTIEXOPEIW-UHFFFAOYSA-N	286.718	4.131	30	50	CIEA	
CC(C)[C@H]1C2=C(CC(C)(C)CC2=O)ON1c1ccccc1	432623	AZFLSHFJGOJQBG-KRWDZBQOSA-N	285.387	4.106	30	50	CIEA	
CCCCCCCCCC(=O)Nc1ccc(O)cc1	3157904	YAQXOSZNYGPGDI-UHFFFAOYSA-N	263.381	4.471	30	50	CIEA	
COc1ccccc1N/C(S)=N/C1CCCCCC1	8829886	ZNASBBSBIDHMQE-UHFFFAOYSA-N	278.421	4.116	30	50	CIEA	
C=C/C(O)=N/Cc1ccc(C(O)=Nc2ccc(F)cc2)cc1	328591041	ZYQWITKGKXIJIJ-UHFFFAOYSA-N	298.317	4.105	30	50	CIEA	
Cc1noc(C)c1CSc1ccc(C#N)cc1Cl	336042088	AXCCOTXPGPSRJN-UHFFFAOYSA-N	278.764	4.109	30	50	CIEA	
N#Cc1cncc(CSc2ccc3c(c2)CCCC3)c1	1459138765	BUBBRRVMRPOWHL-UHFFFAOYSA-N	280.396	4.124	30	50	CIEA	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl	390199	AAMJIDOKGFXURN-UHFFFAOYSA-N	281.746	4.050	30	50	CIEA	
C=CCNCc1ccc(-c2cccc(C(F)(F)F)c2)o1	12343801	QUZJNXCDXRUHQP-UHFFFAOYSA-N	281.277	4.241	30	50	CIEA	
C=C(Cl)COc1cc2oc(=O)cc(CC)c2cc1Cl	315332	XACMDJLCXYLWTM-UHFFFAOYSA-N	299.153	4.140	30	50	CIEA	
Cc1ccc([C@H]2CC(=O)C=C(NCc3ccccc3)C2)cc1	100606916	HBSBPHPQSGPPRW-GOSISDBHSA-N	291.394	4.115	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(F)cc1	18115665	ITLYKGGMFDOLNZ-ACCUITESSA-N	269.319	4.333	30	50	CIEA	
CCc1cccc(NC(=O)C/C(C)=N/Nc2ccccc2)c1	34133635	LBYWEEQHBPRQOH-XSFVSMFZSA-N	295.386	4.066	30	50	CIEA	
C=CCN(C(=O)c1ccc(-c2ccc(O)cc2)cc1)C(C)C	67805481	WBHKPWGBQGKOQK-UHFFFAOYSA-N	295.382	4.096	30	50	CIEA	
C=C(Cl)C[C@@H](N)c1nc(-c2ccc(C(C)C)cc2)no1	872172643	JSXLBUWEMTZWTL-CYBMUJFWSA-N	291.782	4.002	30	50	CIEA	
O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccccc1	2565327	UHNGVRQCFGMSJY-UHFFFAOYSA-N	298.365	4.163	30	50	CIEA	
C=C1CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O	230508851	DYMNPQGMRMZYOM-YXJHDRRASA-N	276.420	4.333	30	50	CIEA	
C=CCO[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	1532199	PZBPKYOVPCNPJY-AWEZNQCLSA-N	297.185	4.134	30	50	CIEA	endogenous,in-man
CC(C)(C)OC(=O)N[C@H](C#N)c1ccc(C(C)(C)C)cc1	49886339	NHRAQTVNXGEHMF-CQSZACIVSA-N	288.391	4.073	30	50	CIEA	
C=CCOC(=O)Nc1ccc(-c2ccccc2)cc1	214464982	DVPVNWXCVTVZED-UHFFFAOYSA-N	253.301	4.088	30	50	CIEA	
C=C(Cl)COc1cc2oc(=O)c(C)c(C)c2cc1Cl	1164400	HOQKOGLMIATCGU-UHFFFAOYSA-N	299.153	4.195	30	50	CIEA	
Cc1c(Cl)c(C#N)c(C(C)C)c2c1CC(C)(C)O2	4100690	OZMBOIMEAABBCM-UHFFFAOYSA-N	263.768	4.357	30	50	CIEA	
CC(C)(C)[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	169748370	GTRURWFRLWPOBJ-GFCCVEGCSA-N	264.218	4.390	30	50	CIEA	
N#Cc1ccc(Sc2cccc(C(F)(F)F)c2)c(N)c1	153456	OOBUSBNDDQZYRZ-UHFFFAOYSA-N	294.301	4.310	30	50	CIEA	
N#Cc1cccc(C(=O)/C=C/c2ccc3ccccc3n2)c1	125339927	PIPLRBPIJSOMPN-ZHACJKMWSA-N	284.318	4.003	30	50	CIEA	
C=CCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl	184341	YVNADTKMSIXWJU-UHFFFAOYSA-N	289.762	4.102	30	50	CIEA	
CC1(C)CC(=O)C=C(Nc2ccccc2C(F)(F)F)C1	290869	MMKIHXVBBXMPEZ-UHFFFAOYSA-N	283.293	4.390	30	50	CIEA	
CN(C)c1ccc(C=Nc2ccccc2Cl)cc1	254396542	PIYOJDWSJRFVDM-UHFFFAOYSA-N	258.752	4.157	30	50	CIEA	
C=C(C)C[C@@H](c1ccccc1)N(C(C)=O)c1ccco1	470309	WJDAKRWRHKOJJE-INIZCTEOSA-N	269.344	4.340	30	50	CIEA	
N#Cc1c(F)cccc1[C@H](C#N)c1c(F)cccc1Cl	1401257	GCNVAVXPDWBAFR-NSHDSACASA-N	288.684	4.145	30	50	CIEA	
C=CCc1cc(Cl)ccc1OCCCN[C@H](C)CC	2823337	RDCDECHOIHHUNU-CYBMUJFWSA-N	281.827	4.226	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(F)cc1F	5062958	ONJRAUSPZVFCRS-VQHVLOKHSA-N	277.270	4.065	30	50	CIEA	
C[C@@H]1CC(=O)C=C(Nc2ccccc2C(F)(F)F)C1	5211719	CBEDYMZEHXJGDE-VIFPVBQESA-N	269.266	4.000	30	50	CIEA	
O=C(/C=C/c1ccco1)c1ccc(C(F)(F)F)cc1	5676689	AYCWTCZCLRPZHP-BQYQJAHWSA-N	266.218	4.195	30	50	CIEA	
C=CCc1cccc(Cl)c1OCCN(CC=C)CC=C	20272293	NPGAWLCNAYRZJY-UHFFFAOYSA-N	291.822	4.121	30	50	CIEA	
COC=Nc1ccc(N=Nc2cc(C)ccc2O)cc1	254349057	IOJXWYSAFSIHPU-UHFFFAOYSA-N	269.304	4.422	30	50	CIEA	
C=CC(C)(C)CC(=O)Nc1c(C)[nH]c2ccccc12	1875270439	SVMJPDYLZUALJD-UHFFFAOYSA-N	256.349	4.017	30	50	CIEA	
Cc1ccc(NC(=O)O/N=C\c2ccccc2Cl)cc1	4997242	VAQVKNLKJHTBEJ-YVLHZVERSA-N	288.734	4.231	30	50	CIEA	
CC(C)(CCC#N)CNCC1(c2ccc(Cl)cc2)CC1	170642674	HPXDHXDWNDJSFZ-UHFFFAOYSA-N	290.838	4.291	30	50	CIEA	
Cc1c(Cl)cccc1NC=C1C(=O)c2ccccc2C1=O	290972	KAQJFQMGFUROML-UHFFFAOYSA-N	297.741	4.023	30	50	CIEA	
C(=N/N=C/c1c[nH]c2ccccc12)\c1c[nH]c2ccccc12	1635612	OUAMYDYQMNKPLV-XHQRYOPUSA-N	286.338	4.102	30	50	CIEA	
CCSC1=N/C(=C\c2ccc(SC)cc2)C(=O)S1	4755344	KDRDFNOSDDBNIM-FLIBITNWSA-N	295.454	4.132	30	50	CIEA	
C=CCc1cccc(CNc2ccc(Cl)cc2)c1O	206225	COSLOJQJTOQPQA-UHFFFAOYSA-N	273.763	4.386	30	50	CIEA	
CC1(C)CCCC/C1=C/B1OC(C)(C)C(C)(C)O1	307201280	CWJMERCRTCNUPY-QXMHVHEDSA-N	250.191	4.144	30	50	CIEA	
Cc1nc(N2CCc3ccccc3[C@H]2C)c(Cl)cc1C#N	461933377	FSKILTRBLFGIHL-GFCCVEGCSA-N	297.789	4.039	30	50	CIEA	
c1ccc(CO/N=C2\C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)cc1	1615574314	JDWFHCIBKNXTJP-KBCHNSLZSA-N	255.361	4.015	30	50	CIEA	
CC(C)[C@H]1CC[C@@H](C)/C(=C/c2ccc(N(C)C)cc2)C1=O	32606314	WOUXIPVDQBXMCH-SSPMVUGISA-N	285.431	4.407	30	50	CIEA	
Cc1snc(SCc2ccccc2Cl)c1C#N	1399894	RGGMBBXTTNNQMR-UHFFFAOYSA-N	280.805	4.269	30	50	CIEA	
CC/N=C(/S)Nc1ccc(Oc2ccccc2)cc1	306527	UNMSBWHTVVRGBB-UHFFFAOYSA-N	272.373	4.197	30	50	CIEA	
N#C[C@@H](c1ccc(Cl)c(Cl)c1)N1CCCCC1	37355698	YBHKLHOAZHUHFG-ZDUSSCGKSA-N	269.175	4.044	30	50	CIEA	
CCCSc1nc(-c2ccccc2OC)ccc1C#N	12411392	VKSPTAAMJODDMX-UHFFFAOYSA-N	284.384	4.131	30	50	CIEA	
CC(C)Cc1ccc(CN2CCC[C@@](C)(C#N)C2)s1	826679701	RXJPAHDHQIEKPP-INIZCTEOSA-N	276.449	4.072	30	50	CIEA	
C[C@H](Nc1ncc(C(F)(F)F)s1)c1ccc(C#N)cc1	477730455	JPSZCQOGUZQJEN-QMMMGPOBSA-N	297.305	4.207	30	50	CIEA	
N#Cc1cc([N+](=O)[O-])ccc1/C=C/c1ccc(Cl)cc1	2167921	FSVSMHKJQAPOMI-DAFODLJHSA-N	284.702	4.290	30	50	CIEA	
Cc1c(Cl)cccc1N/C(S)=N\CCC(C)C	13482783	HRVAOEIHXVWEDU-UHFFFAOYSA-N	270.829	4.392	30	50	CIEA	
CCCCCCCCCCCc1nnc(N)s1	100076444	KYXQTLYYRDRLSH-UHFFFAOYSA-N	255.431	4.194	30	50	CIEA	
CC1(C)OB([C@@H]2C[C@H]2C2CCCCC2)OC1(C)C	1775956468	DYVCJWOYPUWVFB-QWHCGFSZSA-N	250.191	4.049	30	50	CIEA	
CC[C@@H](C)[C@](C#N)(CCN1CCCCC1)c1ccccc1	284	JHWFWJSHRYEDOF-IEBWSBKVSA-N	284.447	4.370	30	50	CIEA	
C=C(C)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1	287819	IUAAZSZRWXGEEJ-UHFFFAOYSA-N	278.311	4.009	30	50	CIEA	
Cc1ccccc1-c1nc(C#N)c(NC2CCCCC2)o1	467568	WMVJIYHQVOHQCE-UHFFFAOYSA-N	281.359	4.266	30	50	CIEA	
Cc1cc(C)cc(Oc2cc(C(F)(F)F)cnc2C#N)c1	390822249	FIRJBDDTVDMKHK-UHFFFAOYSA-N	292.260	4.381	30	50	CIEA	
CC1(C)OB(C23CC(C4CCCC4)(C2)C3)OC1(C)C	1772798103	FMIXOTBHUBJPGS-UHFFFAOYSA-N	262.202	4.193	30	50	CIEA	
C=C(C[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	4029160	XXOHUPMQAJBCRI-KRWDZBQOSA-N	266.340	4.033	30	50	CIEA	
CC(=O)c1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1	4707137	RKUWYNVXLRPAMO-QXMHVHEDSA-N	279.339	4.006	30	50	CIEA	
C=CCNc1cc(-c2ccccc2)nc2ccccc12	5495010	ABKQCWXECOXHCG-UHFFFAOYSA-N	260.340	4.500	30	50	CIEA	
Cc1nc2c(cc1C(=O)/C=C/c1cccs1)CCCC2	4007295	BQORRNSXMMCQRC-CMDGGOBGSA-N	283.396	4.226	30	50	CIEA	
N#C[C@@]1(Cl)CC2c3ccccc3C1c1ccccc12	4565684	WGSQOTOBPFTXHC-JCYILVPMSA-N	265.743	4.169	30	50	CIEA	
Cc1ccoc1C(=O)/C=C/c1cnc(-c2cccnc2)s1	119018174	VLJBCNVJJRYZCK-SNAWJCMRSA-N	296.351	4.003	30	50	CIEA	
C[C@@H](C/C=N/NC(=S)Nc1ccccc1)c1ccccc1	252491905	LYZNRFJBJHJXMY-RAOBZKRQSA-N	297.427	4.153	30	50	CIEA	
C=C(C)C1(Br)[C@H]2CC[C@H]1c1ccccc12	101049709	COOWOWOZWAOTCD-STQMWFEESA-N	263.178	4.371	30	50	CIEA	
Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1	283033	CPTZABDLQODXOG-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
CCc1ccc(C(=O)/C=C/Nc2ccc(F)cc2)cc1	475304	SRZNJZGVYLHNKM-VAWYXSNFSA-N	269.319	4.197	30	50	CIEA	
Cc1cc(C)c(C)c(OCCCCCCS)c1	3876729	JHKZXTMLMRIMJU-UHFFFAOYSA-N	252.423	4.481	30	50	CIEA	
COc1ccccc1/C=C/C=C1\CCC[C@H](C)C1=O	4531653	OQLRAYRQLSVENR-OYJKAFPUSA-N	256.345	4.024	30	50	CIEA	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ccccc1	4996054	ZFFFTPFYSKCYOK-LZYBPNLTSA-N	281.142	4.145	30	50	CIEA	
Cc1ccc(C)c(N/C(S)=N/CCc2ccccc2)c1	6507413	KREURGFETMIXEB-UHFFFAOYSA-N	284.428	4.244	30	50	CIEA	
C=C(C)CN(CC)Cc1cc(-c2ccccc2)ccc1O	14880585	GJDTVGQFMNRKPJ-UHFFFAOYSA-N	281.399	4.457	30	50	CIEA	
C/C(=N/O)c1cc(C(C)(C)C)cc2c1CCC2(C)C	100067358	GXCYRUOTOFUODM-WQRHYEAKSA-N	259.393	4.406	30	50	CIEA	
C[C@H](c1ccc(-c2ncccc2C#N)cc1)N1CCCCC1	426537725	PSPRAKBMPGPJIK-OAHLLOKOSA-N	291.398	4.167	30	50	CIEA	
Cc1nc(-c2ccc(C(C)(C)C#N)cc2)c(C#N)c(C)c1C	426545426	QAQBETDZNPROLF-UHFFFAOYSA-N	289.382	4.347	30	50	CIEA	
N#Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	121778	JDXQSEAWZDUBOT-UHFFFAOYSA-N	298.651	4.418	30	50	CIEA	
O=C(C[n+]1ccc2ccccc2c1)c1ccc2ccccc2c1	1667311	AANYNJYYIVGPTN-UHFFFAOYSA-N	298.365	4.163	30	50	CIEA	
C=CCc1cc(Cl)ccc1OCCCCn1ccnc1	12343951	RDUIGJLUVYLLGH-UHFFFAOYSA-N	290.794	4.124	30	50	CIEA	
CC1(C)OB([C@H]2C[C@@H]2C2CCCCC2)OC1(C)C	1775956467	DYVCJWOYPUWVFB-OLZOCXBDSA-N	250.191	4.049	30	50	CIEA	
C=CCOc1cccc(C(=O)Nc2c(C)cccc2C)c1	2879447	KIFMFNKIVUUDFT-UHFFFAOYSA-N	281.355	4.121	30	50	CIEA	
O=C(Nc1ccccc1Cl)ON=C1CCCCC1	4774894	YZUVWOUXMFFAQG-UHFFFAOYSA-N	266.728	4.209	30	50	CIEA	
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)C=CCC3(C)C	14594276	FQRLDPKLRMEKLQ-UHFFFAOYSA-N	280.367	4.186	30	50	CIEA	biogenic,in-vitro
CC1(C)C[C@@]2(C)C[C@@](O)(C1)[C@]13CCC(C)(C)C[C@@]1(C2)O3	252428198	UFSXGZYPTCAWHX-XLAORIBOSA-N	278.436	4.056	30	50	CIEA	
O=C(/C=C\Nc1ccccn1)c1ccc(Cl)c(Cl)c1	15837588	ZEKVTWOLFYWDAO-VURMDHGXSA-N	293.153	4.197	30	50	CIEA	
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl	900730	CRQQGFGUEAVUIL-UHFFFAOYSA-N	265.914	4.044	30	50	CIEA	biogenic,in-vitro
CCCCCCCCC[C@H](C)N(C)C(=O)CN1CCCC1	101014490	LLDZJBCARZMJQN-KRWDZBQOSA-N	296.499	4.070	30	50	CIEA	
O=C1C(=Cc2cccc3ccccc23)C(=O)c2ccccc21	1057951	RKTHUQXKUDGALL-UHFFFAOYSA-N	284.314	4.302	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(Cl)cc1	5041412	YZJUCIWULAVMQN-MDZDMXLPSA-N	275.735	4.440	30	50	CIEA	
C=C(C)[C@H]1CC=C(CNc2ccc3c(c2)OCO3)CC1	6667603	NPOIBMARRRVWGR-AWEZNQCLSA-N	271.360	4.130	30	50	CIEA	
CCN1/C(=C/C=C2\C=CC=CC2=O)C=Cc2ccccc21	137494170	MMXALWNYGLYUTB-DEGBXGGYSA-N	275.351	4.045	30	50	CIEA	
O=C1C=C[C@H]2C=C[C@H]1[C@H]1[C@H]2C2=C([C@H]3CC[C@H]2C3)C12CCCC2	257358859	WVHARIACSCLREL-IOBLAGGBSA-N	292.422	4.460	30	50	CIEA	
N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl	64370243	VQLZELVAXQLLQK-UHFFFAOYSA-N	273.563	4.249	30	50	CIEA	
Oc1ccccc1C=Nc1cccc(C(F)(F)F)c1	254508952	CZMNFSJFHBHPIQ-UHFFFAOYSA-N	265.234	4.162	30	50	CIEA	
C[C@@H](Nc1ncc(C(F)(F)F)s1)c1ccc(C#N)cc1	477730445	JPSZCQOGUZQJEN-MRVPVSSYSA-N	297.305	4.207	30	50	CIEA	
O/N=C/c1ccc(OCc2cccc3ccccc23)cc1	6942568	XCVDLAKUWFBXFF-XDHOZWIPSA-N	277.323	4.227	30	50	CIEA	
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2C#N)c1	2050024749	GZVUTWMTGIUVSP-UHFFFAOYSA-N	273.339	4.028	30	50	CIEA	
C=CCN(CC=C)C(=O)c1ccc(-c2ccccc2)cc1	3194773	DAIHXSFUQJFCLD-UHFFFAOYSA-N	277.367	4.168	30	50	CIEA	
C=C(C)C1(C(C)=O)[C@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12	101049643	WVZWMBUOSUZDIG-IUCAKERBSA-N	298.279	4.369	30	50	CIEA	
C[C@@]1(C#N)CCCN(Cc2ccc(-c3ccco3)cc2)C1	670443491	FJILVIYIQXJMSY-SFHVURJKSA-N	280.371	4.072	30	50	CIEA	
CCCCCCCCOc1cccc([N+](=O)[O-])c1	2164826	AAYBKFZYBYISDW-UHFFFAOYSA-N	251.326	4.334	30	50	CIEA	
CCCCCCCCCCCC(=O)OCC[N+](C)(C)C	43379970	QUDMPGCGJQLFPF-UHFFFAOYSA-N	286.480	4.157	30	50	CIEA	in-vitro
Cc1cc(/C=N/O)c(C)n1-c1ccc(Cl)c(Cl)c1	295220	BHTJATMKPNUUFT-FRKPEAEDSA-N	283.158	4.209	30	50	CIEA	
Cc1cccc(-c2nc(C#N)c(NCc3ccccc3)o2)c1	467342	WBMOHUFUDVPKMK-UHFFFAOYSA-N	289.338	4.134	30	50	CIEA	
Oc1ccccc1C=Nc1ccc(Cl)c2cccnc12	254714961	MVWCJKYEPXFMET-UHFFFAOYSA-N	282.730	4.344	30	50	CIEA	
C[C@H](CC#N)Nc1oc(-c2ccccc2)nc1C(F)(F)F	601111436	QVBXQZQDDMHMFR-SECBINFHSA-N	295.264	4.074	30	50	CIEA	
CC(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1	4907568	APXNUXJTQFLQHB-JLHYYAGUSA-N	293.366	4.177	30	50	CIEA	
CN(C)/C=C/C(=O)c1ccc2c(c1)Nc1ccccc1S2	8730214	ILKTVWQCXKZWMR-MDZDMXLPSA-N	296.395	4.153	30	50	CIEA	
CSc1ccc(/C=N\Nc2nc3ccccc3s2)cc1	32620343	LIRGRMZIIQFKIN-YBEGLDIGSA-N	299.424	4.464	30	50	CIEA	
CCN1/C(=C/C(=O)Cc2ccccc2)Sc2ccccc21	4595363	OTDSTMHQXVQHPN-AQTBWJFISA-N	295.407	4.272	30	50	CIEA	
CC[C@@H](C)c1ccc(N/C(S)=N\Cc2ccccn2)cc1	13519595	LAMHBMMHCLQIKD-CYBMUJFWSA-N	299.443	4.493	30	50	CIEA	
Cc1ccc(N=Cc2ccc(N(C)C)cc2)cc1Cl	257346569	SMYMWAKHEINVMW-UHFFFAOYSA-N	272.779	4.465	30	50	CIEA	
CCN(Cc1c(C#N)c2ccccc2n1C)c1ccccc1	93941	VKIPKWHDODRKQX-UHFFFAOYSA-N	289.382	4.076	30	50	CIEA	
COc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1	5329973	YOTOZCOBUCJFPA-ZHACJKMWSA-N	287.746	4.157	30	50	CIEA	aggregator
C=C(CC(C)(C)c1ccc(O)cc1)c1ccc(O)cc1	397930	MZLYLGGRVAFGBY-UHFFFAOYSA-N	268.356	4.479	30	50	CIEA	in-vitro
N#Cc1cn(Cc2cccc(Cl)c2)c2ccccc12	2884287	PDFYGPOATKAPDN-UHFFFAOYSA-N	266.731	4.215	30	50	CIEA	
C[C@]12CCC[C@@H]1[C@@H]1CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@@H]1CC2	5276535	ADQAIISRSVBSFL-ZDAYHQPGSA-N	288.431	4.120	30	50	CIEA	
C=CCn1c(COc2ccc(C)cc2)nc2ccccc21	202624	HIFCHWKRACJYOE-UHFFFAOYSA-N	278.355	4.110	30	50	CIEA	
O/N=C1\CCN(c2ccccc2)c2ccc(Cl)cc21	5162404	RVDASWLODZFDBZ-SAPNQHFASA-N	272.735	4.060	30	50	CIEA	
CCCCCCCC[C@H](C(=O)OCC)N1CCCCC1	97973048	ASWQFWVKZZKGHH-MRXNPFEDSA-N	283.456	4.155	30	50	CIEA	
CO/N=C/c1ccc(-c2cccc(Br)c2)s1	2325729122	PMJNNIMFXLQOTH-RIYZIHGNSA-N	296.189	4.158	30	50	CIEA	
CN(C)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	61101	AFAYXZWXHPNPJQ-DEDYPNTBSA-N	290.366	4.362	30	50	CIEA	
C/C(CCc1ccccc1)=N/Nc1ccc([N+](=O)[O-])cc1	4957626	WXGKQPYTDZIIRX-LGMDPLHJSA-N	283.331	4.015	30	50	CIEA	
Cc1ccc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)o1	4050273	OFHZBJRPONNCQF-ZHACJKMWSA-N	277.323	4.275	30	50	CIEA	
CN(C)c1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	5569671	WSEJNECNEZUWON-LFYBBSHMSA-N	285.774	4.302	30	50	CIEA	
CC(C)(C)[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	169748371	GTRURWFRLWPOBJ-LBPRGKRZSA-N	264.218	4.390	30	50	CIEA	
C=C/C(O)=N/Cc1nc2c(s1)C[C@H](c1ccccc1)CC2	328598308	LCWOAMFXIGSCTO-CYBMUJFWSA-N	298.411	4.058	30	50	CIEA	
N#Cc1cncnc1Nc1ccc(C2CCCCC2)cc1	2325854736	RXSXTUFQZGKQSR-UHFFFAOYSA-N	278.359	4.140	30	50	CIEA	
Fc1ccc(C/N=C(/S)Nc2cccc(Cl)c2)cc1	8683702	KZPZXFXAVGYAOS-UHFFFAOYSA-N	294.782	4.377	30	50	CIEA	
CC(/C=C/c1ccccc1)=N/Nc1ccccc1[N+](=O)[O-]	12342933	IOXVSYFXFZFEHV-VBEVGYOXSA-N	281.315	4.096	30	50	CIEA	
Cc1ccc2cc(C)c(N/N=C/c3cccs3)nc2c1	4719069	YQYHHHPMJDOTBO-LICLKQGHSA-N	281.384	4.359	30	50	CIEA	
C=CCn1cc(CN2CCC[C@H]2c2ccccc2C)c(C)n1	55309360	CDQKXLKWIHBBCY-IBGZPJMESA-N	295.430	4.023	30	50	CIEA	
COCCC[C@@H](Nc1cccc(C#N)c1)c1ccc(F)cc1	585135266	ZHFQUZSHZOPMID-GOSISDBHSA-N	298.361	4.277	30	50	CIEA	
Oc1ccc2ccccc2c1/C=N/c1ccccc1F	100248200	SVSZPSJOSRXCFN-YBFXNURJSA-N	265.287	4.435	30	50	CIEA	
C=CCN(Cc1ccccc1)C(=O)/C=C\c1ccccc1F	585138481	VMVNFIDONBZDBW-SEYXRHQNSA-N	295.357	4.054	30	50	CIEA	
Cc1cc(Oc2ccc(C#N)cc2)nc(-c2cccs2)n1	1472646300	ADBZOGPUAXXWES-UHFFFAOYSA-N	293.351	4.178	30	50	CIEA	
C(=Nc1cccc2ccccc12)c1ccc2c(c1)OCO2	254399716	WPZIACALTHYTMH-UHFFFAOYSA-N	275.307	4.319	30	50	CIEA	
CC(=O)c1sccc1-c1ccc(C(C)(C)C#N)cc1	426420128	OHSZCNZUVFHSNO-UHFFFAOYSA-N	269.369	4.419	30	50	CIEA	
Cc1[nH]c2c(Cl)cccc2c1/C=N/OCc1cccnc1	2325711545	WEWRWFSZUVTFHX-DJKKODMXSA-N	299.761	4.075	30	50	CIEA	
C=C(C)CN(Cc1ccccc1)C(=S)Nc1ccccc1	616151	XHNDFCKOKJNPGW-UHFFFAOYSA-N	296.439	4.462	30	50	CIEA	
C=CC[C@@H](O)[C@@H](Sc1ccccc1)c1ccccc1	43199035	FVTVOKOEBUCNQQ-SJORKVTESA-N	270.397	4.457	30	50	CIEA	
C=CCO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl	1532200	PZBPKYOVPCNPJY-CQSZACIVSA-N	297.185	4.134	30	50	CIEA	endogenous,in-man
N#Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1	4831861	IOOCZMPMKHNVRC-UHFFFAOYSA-N	278.138	4.444	30	50	CIEA	
Cc1cc(Cl)ccc1N/C(S)=N\CC(C)C	8683594	IQANJAQGPMXQRP-UHFFFAOYSA-N	256.802	4.002	30	50	CIEA	
CCOc1cccc(/C=C2\Sc3ccccc3C2=O)c1O	22590902	HWIAAOLMCQVJFS-GDNBJRDFSA-N	298.363	4.120	30	50	CIEA	
N#Cc1ccc(Br)cc1Oc1ccccc1	95093316	WFMNRTXOZNBDSV-UHFFFAOYSA-N	274.117	4.113	30	50	CIEA	
CC[C@@H](C)[C@@](C#N)(CCN(CC)CC)c1ccccc1	1649114	WQQPLWOAYDTFGS-AEFFLSMTSA-N	272.436	4.226	30	50	CIEA	
c1ccc(C2C3C[C@@H]4O[C@H]4CC2C3c2ccccc2)cc1	101051170	CLXVCBHWGSWFEI-ASJKBXNASA-N	276.379	4.361	30	50	CIEA	
OC(=Nc1ccc2nc[nH]c2c1)C1CCCCCC1	328743437	NJCLZLALAKPYQM-UHFFFAOYSA-N	257.337	4.121	30	50	CIEA	
C=C(C)COc1ccc2oc(C(C)(C)C)c(C(=O)O)c2c1	308066	VTRRYSYWWPBOSK-UHFFFAOYSA-N	288.343	4.383	30	50	CIEA	biogenic
COc1ccc(N=Cc2c(O)ccc3ccccc23)cc1	253618216	KIZFMCMRXXHNJT-UHFFFAOYSA-N	277.323	4.305	30	50	CIEA	
CC#CC(=O)N(C)[C@H](c1csc2ccccc12)[C@@H]1C[C@@H]1C	1875363219	GWPUUTBECXDPFU-WRSAYESZSA-N	297.423	4.080	30	50	CIEA	
CCCCCCCCOc1ccc([N+](=O)[O-])cc1	2168727	WTTNDGCMXADGCJ-UHFFFAOYSA-N	251.326	4.334	30	50	CIEA	in-vitro
CC#CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	2989224	VXZCYRNITHSPIO-UHFFFAOYSA-N	289.684	4.101	30	50	CIEA	
C=CCc1cc(C)ccc1OCCCCNC(C)(C)C	3000648	MLCRLGNXLHPUAK-UHFFFAOYSA-N	275.436	4.271	30	50	CIEA	
Cc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(C)c1	5212400	AUSURPUVSAOBGD-XYOKQWHBSA-N	279.383	4.266	30	50	CIEA	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O	35636061	KDZOUSULXZNDJH-LSDHHAIUSA-N	258.361	4.422	30	50	CIEA	in-vitro
COc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1	254294360	USRCFJUXDYYDDD-UHFFFAOYSA-N	279.261	4.465	30	50	CIEA	
C=CCn1c(SCc2ccccc2)nnc1-c1ccco1	533474	YWXWDVYWKZOGCU-UHFFFAOYSA-N	297.383	4.016	30	50	CIEA	
CC(C)=NC[C@H](C)C(O)(c1ccccc1)c1ccccc1	31570778	OXJDSESRLSBTCU-INIZCTEOSA-N	281.399	4.039	30	50	CIEA	
CCN1/C(=C\C=Nc2ccccc2)Oc2ccc(OC)cc21	334157163	SGHGCSZUPVKCKO-ZXHDCMKESA-N	294.354	4.158	30	50	CIEA	
Nc1c(Cl)cc(/N=C/c2ccc(O)cc2)cc1Cl	296987	SLFVCGXYBMALDW-REZTVBANSA-N	281.142	4.032	30	50	CIEA	
Cc1cc(C)c(/N=C/c2ccc(N(C)C)cc2)c(C)c1	2167337	RTDULXKNAGWBKL-XDHOZWIPSA-N	266.388	4.428	30	50	CIEA	
CCOc1ccc(/C=C/C(=O)c2cccs2)cc1	5059386	UPIVRRBTJDKTRX-JXMROGBWSA-N	258.342	4.043	30	50	CIEA	
COc1cccc(/C=N/c2ccc(C)c(Cl)c2)c1O	2167865	ZKCLYJMRWXDNCB-RQZCQDPDSA-N	275.735	4.113	30	50	CIEA	
COc1ccc(/C=N/C(C)(C)C)cc1OCc1ccccc1	3091566	USAOEZXEZRXBMG-DEDYPNTBSA-N	297.398	4.492	30	50	CIEA	
Fc1nn([C@@H]2CCCCO2)c2ccc(C#CC3CCC3)cc12	114546719	OMMCXFAXAPVZLK-KRWDZBQOSA-N	298.361	4.026	30	50	CIEA	
CC(C)(C#N)c1ccc(-c2cnn([C@H]3CCCCO3)c2)cc1	426434869	PTGSIRGQGQNPCS-QGZVFWFLSA-N	295.386	4.050	30	50	CIEA	
O=C(/C=C/c1ccccc1Cl)c1cccc([N+](=O)[O-])c1	4775390	ZIFXJSFXGSBSJL-CMDGGOBGSA-N	287.702	4.144	30	50	CIEA	
N#Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1F	113649867	AQJFLNVIDNZETF-UHFFFAOYSA-N	295.235	4.295	30	50	CIEA	
CC(C)(C)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1	45933	PNTWRKUSNYATGX-UHFFFAOYSA-N	278.355	4.108	30	50	CIEA	
CCOc1ccc(NC2=CC(=O)C[C@@H](c3ccco3)C2)cc1	194350	OIUZPGQBYTWZHJ-ZDUSSCGKSA-N	297.354	4.121	30	50	CIEA	
C=CCOC(=O)Nc1cc(Cl)c(Cl)cc1Cl	2170932	CKJKVAPPGKWREP-UHFFFAOYSA-N	280.538	4.381	30	50	CIEA	
C=CCNCCCOc1ccc(Cl)cc1C(C)(C)C	3003580	HFFGRDZZXDZKDV-UHFFFAOYSA-N	281.827	4.182	30	50	CIEA	
Cc1ccccc1-c1ccc(CN2CCC[C@@H](C#N)C2)cc1	97674108	SHTLELHATDMBQI-SFHVURJKSA-N	290.410	4.398	30	50	CIEA	
Cc1ccc([C@@H](CC#N)[C@@H]2CCOC(C)(C)C2)cc1	209696	ZYSJXLPRIKDDAZ-HZPDHXFCSA-N	257.377	4.198	30	50	CIEA	
CCOc1ccccc1N/C=C/C(=O)c1ccc(C)cc1	304619	JECQJMURAZTMDJ-OUKQBFOZSA-N	281.355	4.202	30	50	CIEA	
O=C(O/N=C/c1ccc(Cl)cc1Cl)c1ccccc1	1233201	PTUCTEBHXVJUEE-RQZCQDPDSA-N	294.137	4.184	30	50	CIEA	
N#C[C@]1(Cl)CC2c3ccccc3C1c1ccccc12	4565686	WGSQOTOBPFTXHC-OFLPRAFFSA-N	265.743	4.169	30	50	CIEA	
C=CCc1cc(C)cc(C)c1OCCN(CC=C)CC=C	20272833	ADTYBWQTXPDGNS-UHFFFAOYSA-N	285.431	4.085	30	50	CIEA	
CCCCCCCCCCCCN1C(=O)CCC1=O	101362940	JCZIFFGAMTYPRZ-UHFFFAOYSA-N	267.413	4.056	30	50	CIEA	
C=CC[C@H]1CC=C[C@H](C)N1Cc1nc(-c2ccco2)oc1C	206307949	UMCFBINULBTJER-ZFWWWQNUSA-N	298.386	4.338	30	50	CIEA	
Cc1c(C#N)c2ccccc2n1CCOc1ccccc1F	310606	KFQHHXTVXMUBRP-UHFFFAOYSA-N	294.329	4.040	30	50	CIEA	
CCOC(=O)C[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1724394	AWLJBWCYUQTEIF-MSOLQXFVSA-N	293.366	4.031	30	50	CIEA	
CSc1nc(C2CC2)cc(-c2ccccc2)c1C#N	97641	NSRGPOWKJDMULH-UHFFFAOYSA-N	266.369	4.220	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cc(C)ccc1OC)C2	100282259	JOFNLEMTDIZWSX-IFXJQAMLSA-N	299.414	4.325	30	50	CIEA	
CC1(C)CC(=O)C2=C(C1)Nc1cc(Cl)ccc1S2	786525	PGBNWWRYAOTNHC-UHFFFAOYSA-N	279.792	4.458	30	50	CIEA	
CCN(CC)/C(=N\c1ccccc1)Nc1ccccc1	12569742	QLZQQUJBXZSKDI-UHFFFAOYSA-N	267.376	4.128	30	50	CIEA	
C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1	1536	FVYXIJYOAGAUQK-UHFFFAOYSA-N	266.340	4.222	30	50	CIEA	biogenic,investigational
C/C(=N\O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1	12379011	FHQWUXGVXQONSV-FYJGNVAPSA-N	289.338	4.009	30	50	CIEA	
CCN1/C(=C\C=N\c2ccccc2)Oc2ccccc21	5250261	OVGXYOVQSWFWGU-PWDIZTEBSA-N	264.328	4.149	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(Cl)cn1)C2	100261780	PZHJHTSFTIEPIF-MEDUHNTESA-N	290.794	4.056	30	50	CIEA	biogenic
O/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1	100615064	DNKJISDWVCAADD-NSIKDUERSA-N	256.088	4.062	30	50	CIEA	
Cc1ccc(CNc2oc(-c3ccccc3)nc2C#N)cc1	71059	VGKHSDIFEGMTJC-UHFFFAOYSA-N	289.338	4.134	30	50	CIEA	
O=C1CCCC2=C1[C@@H](c1cccs1)Nc1ccccc1N2	106606	GYLAABIXMKDEBS-QGZVFWFLSA-N	296.395	4.334	30	50	CIEA	
CCCCS/C=C1\CCc2cc(OC)ccc2C1=O	3080704	VKSSVGZUJNUGEQ-ACCUITESSA-N	276.401	4.241	30	50	CIEA	
COc1ccccc1/C=C/C=C1\CCC[C@@H](C)C1=O	4531652	OQLRAYRQLSVENR-GCUMZNNKSA-N	256.345	4.024	30	50	CIEA	
O=C1c2ccccc2[C@@]2(c3ccccc3)O[C@@]12c1ccccc1	4532166	BSQKVWKWTYITQY-RTWAWAEBSA-N	298.341	4.052	30	50	CIEA	
C/C(=N/Nc1ccccc1)c1c(C)[nH]c2ccccc12	71782756	YUPVCOMATZRHTD-UYRXBGFRSA-N	263.344	4.312	30	50	CIEA	
CCCCCCCNC(=S)Nc1ccc(C(C)=O)cc1	101362819	ZXFDALVDQFYDCM-UHFFFAOYSA-N	292.448	4.146	30	50	CIEA	
CC(C)[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	85248	PVYHELSXRJBVKJ-QGZVFWFLSA-N	284.403	4.192	30	50	CIEA	
CC1(C)CC(=O)C(=CNc2ccc3ccccc3c2)C(=O)C1	100316627	UVZVAXMFJOWLAE-UHFFFAOYSA-N	293.366	4.094	30	50	CIEA	
CCCc1ccc(Nc2c(C#N)cnc3cnccc23)cc1	2325776875	IDJSBNBQJSMCKC-UHFFFAOYSA-N	288.354	4.198	30	50	CIEA	
CC[C@@]1(C)C[C@](CC#N)(c2ccc(C)cc2)CCO1	171746	CSNZYKGDMZNTDC-DLBZAZTESA-N	257.377	4.126	30	50	CIEA	
Cc1ccc(-c2ccccc2)n1-c1ccc(C#N)cc1	455008	RNQMOBULXCUKFD-UHFFFAOYSA-N	258.324	4.324	30	50	CIEA	
CC(=O)O[C@@]1(C#Cc2ccccc2)C[C@H]2CC[C@@]1(C)C2(C)C	226152800	BWSXVZBJOXUWRL-HOJAQTOUSA-N	296.410	4.186	30	50	CIEA	
CC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1	379092	XEMCKQQTJCPSAQ-UHFFFAOYSA-N	273.279	4.044	30	50	CIEA	
O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1	5112488	NCMCPJIKYTWGOK-RMKNXTFCSA-N	287.702	4.144	30	50	CIEA	
CCC/N=C(/S)Nc1ccc(Cl)cc1Cl	8683707	YLYSFUUWZMSBLZ-UHFFFAOYSA-N	263.193	4.101	30	50	CIEA	
Cc1cc(O)ccc1N/C=C/C(=O)c1ccc(Cl)cc1	4167869	XMJMIEPVBQMYTN-CMDGGOBGSA-N	287.746	4.163	30	50	CIEA	
O=C(CCNc1cccc2cccnc12)C1=CCCCC1	4708329	PHTDVDPCKMSKEN-UHFFFAOYSA-N	280.371	4.106	30	50	CIEA	
C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1	4714101	XIRQHDWKOLWYKM-FTUNRGFVSA-N	294.398	4.175	30	50	CIEA	
CCOC(=O)c1ccc(-c2ccc(C#N)c(Cl)c2)cc1	85476956	KZGJDGVIUOZFLY-UHFFFAOYSA-N	285.730	4.055	30	50	CIEA	in-vitro
C[Si](C)(C)/C=C/C(=O)C1=CC[C@@]23C=CC[C@@H]2CC[C@@H]13	169830850	QLHZNVHYWGLHDD-TWADTKPHSA-N	272.464	4.292	30	50	CIEA	
N#Cc1ccc2c(ccn2Cc2ccccc2Cl)c1	216945715	QZVLDFLMCHHDRE-UHFFFAOYSA-N	266.731	4.215	30	50	CIEA	
CCN1/C(=C/C=Nc2ccccc2)Oc2ccc(OC)cc21	334157162	SGHGCSZUPVKCKO-RSLCLNNDSA-N	294.354	4.158	30	50	CIEA	
CCN1C(=CC=Nc2ccccc2)Oc2ccc(OC)cc21	1857622325	SGHGCSZUPVKCKO-UHFFFAOYSA-N	294.354	4.158	30	50	CIEA	
Cn1c(COc2ccc(Cl)cc2)c(C#N)c2ccccc21	118650	VMQQIUXETNZUTF-UHFFFAOYSA-N	296.757	4.282	30	50	CIEA	
C/C(=C\C(=O)c1cccnc1)Nc1ccc(F)c(Cl)c1	4833274	RWXDWHDCCFHDBY-JXMROGBWSA-N	290.725	4.073	30	50	CIEA	
FC(F)(F)c1ccc(N/N=C/c2ccc(Cl)cc2)nc1	4181786	YNDYEFYKMWLLRV-FBCYGCLPSA-N	299.683	4.200	30	50	CIEA	
Cc1ccc(C)c(NC(=O)ON=C2CCCCC2)c1	4775224	BGOIIVANHVKXBX-UHFFFAOYSA-N	260.337	4.172	30	50	CIEA	
CC(/C=N/Nc1ccc(C)cc1)=N\Nc1ccc(C)cc1	5544044	SNLRGSMEXFVPCM-XYAZGONESA-N	280.375	4.189	30	50	CIEA	
O=[N+]([O-])c1ccc(O)c(/N=C/c2cccc3ccccc23)c1	5604983	YBSAGINZLSKKJL-WOJGMQOQSA-N	292.294	4.204	30	50	CIEA	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccncc1	7350079	XYZOHIFSMWJKGX-XDHOZWIPSA-N	294.383	4.041	30	50	CIEA	
C=CCc1cc(Cl)ccc1OCCN1CCC(C)CC1	3001907	BEEWPTXWAHGUEU-UHFFFAOYSA-N	293.838	4.179	30	50	CIEA	
CCCc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1CC	19855577	BDWVJKIPGOYXLK-UHFFFAOYSA-N	299.805	4.371	30	50	CIEA	
CCCCCCCCCCCCC#CC#CC(=O)O	2528011	JMRNAAJGQAFZRJ-UHFFFAOYSA-N	262.393	4.389	30	50	CIEA	in-vitro
Cc1cc2nc(SCc3ccccc3C#N)[nH]c2cc1C	2969700	UJRAVYVAAGGGDR-UHFFFAOYSA-N	293.395	4.344	30	50	CIEA	
O=C(/C=C/c1ccc(F)cc1)c1cccc(Cl)c1O	4252720	XTNBJEABEHTRKE-RMKNXTFCSA-N	276.694	4.081	30	50	CIEA	
CC[C@@H](C)c1ccc(N/C(S)=N\Cc2cccnc2)cc1	8682715	IFPNYWCLSNACNP-CYBMUJFWSA-N	299.443	4.493	30	50	CIEA	
CC1=C(c2ccc(Cl)c3ccncc23)CCC1=O	2325855169	KRSDSUJSVNHXDR-UHFFFAOYSA-N	257.720	4.025	30	50	CIEA	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)c(C)c1C	3122156	ZOADEGWIGWOJKM-UHFFFAOYSA-N	290.362	4.383	30	50	CIEA	
O=C(/C=C/c1ccc(F)cc1Cl)c1ccccc1	4242498	RCHUBHMASRWXJB-VQHVLOKHSA-N	260.695	4.375	30	50	CIEA	
C=C(C)COc1ccc(NC(=O)C2CCCCC2)cc1	9813053	JZHXHHORNRPAOA-UHFFFAOYSA-N	273.376	4.160	30	50	CIEA	
C=CC[C@]1(c2ccccc2)C(=S)N(C)c2ccccc21	252536277	IBBDTAIXUNJNKP-GOSISDBHSA-N	279.408	4.326	30	50	CIEA	
CCCOc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1	4003427	UYNJWXUZLZFUSQ-UHFFFAOYSA-N	273.376	4.160	30	50	CIEA	
N#Cc1cccnc1Nc1ccc(Oc2ccccc2)cc1	9482422	LKIUMTXCEQYGEX-UHFFFAOYSA-N	287.322	4.489	30	50	CIEA	
CCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C	28539122	WQHXCNGQDLRDMP-INIZCTEOSA-N	299.455	4.133	30	50	CIEA	
FC(F)(F)[S+](c1ccccc1)c1ccccc1	40186595	FXIXJKOVGVATTM-UHFFFAOYSA-N	255.284	4.243	30	50	CIEA	in-vitro
Cc1cc(C)c(C=C2C(=O)c3ccccc3C2=O)c(C)c1C	1228677	DFWGCQKZEWLTJA-UHFFFAOYSA-N	290.362	4.383	30	50	CIEA	
CC(Cl)=NOC(=O)Nc1ccc(Cl)c(Cl)c1	252430822	LZWJTDOFVXEKEM-UHFFFAOYSA-N	281.526	4.114	30	50	CIEA	
N#C[C@H](c1ccc(Cl)cc1)c1cccc(Cl)n1	1403104	KFUYTJBERFHHIL-LLVKDONJSA-N	263.127	4.044	30	50	CIEA	
CC(C)(C)C1=C(Cl)C(=O)C(C(C)(C)C)=C(Cl)C1=O	3133928	OFQJXLFDYBWUAQ-UHFFFAOYSA-N	289.202	4.216	30	50	CIEA	
CC(C)c1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1	18116959	VFHFCSCHZXKFJE-UHFFFAOYSA-N	292.334	4.158	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccccc1OC)C2	100748802	TZVXTLOOGJXPLY-SCLBCKFNSA-N	285.387	4.016	30	50	CIEA	
N#CCc1c[nH]c2cc(-c3ccc(CO)c(Cl)c3)ccc12	2325869713	YPSNABNNVASZBX-UHFFFAOYSA-N	296.757	4.047	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1c(CC)cccc1CC	397098	LXYMWFRJIYYHPL-UHFFFAOYSA-N	272.392	4.017	30	50	CIEA	
O=C(/C=C/C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1	17025390	KPBBTVNQTLCPTB-MVTUOISNSA-N	279.295	4.047	30	50	CIEA	
CCCCCCCC(=O)/C=C/c1ccc(O)c(OC)c1	95099320	AXMBOMODZLJDKX-PKNBQFBNSA-N	276.376	4.344	30	50	CIEA	biogenic,in-vitro
N#Cc1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1	125213552	CSQNWLFCEOBFTO-VAWYXSNFSA-N	284.318	4.003	30	50	CIEA	
C(=NN=Cc1ccc2c(c1)CCC2)c1ccc2c(c1)CCC2	254505647	MTDMQIPYYJFPMB-UHFFFAOYSA-N	288.394	4.117	30	50	CIEA	
CCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCC	19805971	ODUTVJJQPXCZDR-UHFFFAOYSA-N	283.375	4.091	30	50	CIEA	aggregator
Oc1cccc(/C=N/c2cc(Cl)cc(Cl)c2)c1O	297366	GMMSOQODCRWGKM-FRKPEAEDSA-N	282.126	4.155	30	50	CIEA	
COc1cc(C#N)cc(Cl)c1OCc1ccccc1C	4751438	YXUHPZATBTZVIB-UHFFFAOYSA-N	287.746	4.108	30	50	CIEA	
Cc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C)c1	25666746	JRMZXICDERFSPK-VQHVLOKHSA-N	281.311	4.108	30	50	CIEA	
CCC[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	169951847	AALBRBHEPBSUPZ-GFCCVEGCSA-N	250.191	4.144	30	50	CIEA	
Cc1ccc(C)c(N/C=C/C(=O)c2ccc(F)cc2)c1	474200	RKBORWQJGIGRST-MDZDMXLPSA-N	269.319	4.251	30	50	CIEA	
Cc1ccc(C=C2C(=O)c3ccccc3C2=O)c(C)c1C	3122157	IOMNUMVWTIPLEZ-UHFFFAOYSA-N	276.335	4.074	30	50	CIEA	
Nc1cccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1	5019980	RFLZNKFEIPTUPR-FNORWQNLSA-N	292.165	4.472	30	50	CIEA	
Cc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1	17123396	IEAMDIHJDSBRHO-VCHYOVAHSA-N	296.761	4.038	30	50	CIEA	
O=C(/C=C/C=C/c1ccccc1)CCc1ccccc1	1538308	OWMJDOUOHDOUFG-FNCQTZNRSA-N	262.352	4.458	30	50	CIEA	biogenic,in-vivo
O=C(/C=C/c1ccc(Cl)cc1)c1cc(F)ccc1O	4252511	TYSGUQCBLZRABZ-XVNBXDOJSA-N	276.694	4.081	30	50	CIEA	
C=CCn1c(/C=C/c2ccccc2OC)nc2ccccc21	4846068	RLHQAKGKIATDIU-OUKQBFOZSA-N	290.366	4.401	30	50	CIEA	
Oc1ccccc1N=Cc1c(O)ccc2ccccc12	254590804	FMIVOPRNBGRDKP-UHFFFAOYSA-N	263.296	4.002	30	50	CIEA	
N#Cc1ccc(NC(=O)c2ccccc2Cl)cc1Cl	30304	IQRBWOGNYFEYKS-UHFFFAOYSA-N	291.137	4.117	30	50	CIEA	
C=C(C)COc1ccccc1CN(C)[C@H](C)c1ccccn1	55224888	BIIOKAKPXFESTM-MRXNPFEDSA-N	296.414	4.230	30	50	CIEA	
CCc1ccccc1NC(=O)ON=C1CCCCC1	4776598	MGKAPRFIBKPLOG-UHFFFAOYSA-N	260.337	4.118	30	50	CIEA	
COc1cccc2c1CCC1=C2CCC2=CC(=O)CC[C@]21C	3132728	VWBWWBYYGVODAC-HXUWFJFHSA-N	294.394	4.484	30	50	CIEA	
Cc1ccc(NCc2ccc(C#N)cc2)c2c1CC(C)(C)O2	4054818	JSHWFRLOGMLWKQ-UHFFFAOYSA-N	292.382	4.192	30	50	CIEA	
Cc1ccc(/C=C/C(=O)c2cccc(Cl)c2O)cc1	4252516	GXISIVVTKRLVGC-MDZDMXLPSA-N	272.731	4.250	30	50	CIEA	
C#CCCCCCC(=O)N(C)[C@@H](C)c1ccc(C)cc1C	779809095	LGXAVFJFDHTYLX-KRWDZBQOSA-N	285.431	4.407	30	50	CIEA	
N#Cc1ccc(Oc2cccc3ccccc23)cc1C#N	354066	HUMVKJZWSRDQHZ-UHFFFAOYSA-N	270.291	4.375	30	50	CIEA	
CC/N=C(\S)Nc1ccc2c(c1)oc1ccccc12	4994038	YFRCDJNTPUHBLW-UHFFFAOYSA-N	270.357	4.304	30	50	CIEA	
Cc1cccc2c(Nc3ccc(C#N)cc3)ccnc12	41055188	AZWJGNASCOKONF-UHFFFAOYSA-N	259.312	4.159	30	50	CIEA	
N#C[C@@H]1CCC[C@H](N[C@@H](c2ccccc2)c2ccco2)C1	248949568	ZRHZFCMQJHFHHH-HFTRVMKXSA-N	280.371	4.041	30	50	CIEA	
CC#CC(=O)N(C)[C@H](c1csc2ccccc12)[C@H]1C[C@H]1C	1875363218	GWPUUTBECXDPFU-IAISJRAMSA-N	297.423	4.080	30	50	CIEA	
CC(C)(C)C(=O)/C=C/Nc1ccc(F)c(Cl)c1	463195	ZVMPAOFMIJJKOB-VOTSOKGWSA-N	255.720	4.020	30	50	CIEA	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1ccco1	608395	QMRQQRDGGJJWCT-VOTSOKGWSA-N	261.708	4.050	30	50	CIEA	
CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1	5069248	PIILXUAHZDRSNN-VGOFMYFVSA-N	295.382	4.047	30	50	CIEA	
Cc1c(Cl)cccc1N/C=C/C(=O)c1ccco1	616610	GOVQSOKBHYPESX-BQYQJAHWSA-N	261.708	4.050	30	50	CIEA	
C(=N/N(Cc1ccccc1)c1ccccc1)\c1ccncc1	4154668	IGLLZRSXKVWXEV-RCCKNPSSSA-N	287.366	4.122	30	50	CIEA	
CCCCCCCCCCCCCC[C@H](N)C(=O)O	43531622	XELWBYCKQCNAGY-HNNXBMFYSA-N	271.445	4.490	30	50	CIEA	in-vitro
CCCCCCCCCCOC(=O)c1ccncc1	100502692	FCQDHSSRNVWWOE-UHFFFAOYSA-N	263.381	4.379	30	50	CIEA	
N#C[C@@H](c1ccccc1)c1ccc(C(F)(F)F)c(Cl)n1	1396665	WLRHOIHJYAPIMF-JTQLQIEISA-N	296.679	4.409	30	50	CIEA	
CCCc1cc(NC(C)C)n2c(nc3ccccc32)c1C#N	544017	ZRNVTTGJBISFBL-UHFFFAOYSA-N	292.386	4.132	30	50	CIEA	
O=C(Nc1ccc(Cl)cc1)ON=C1CCCCC1	4583041	NABVEUOQWVJZKQ-UHFFFAOYSA-N	266.728	4.209	30	50	CIEA	
O=C1/C(=C/c2ccncc2)Oc2c(Cl)ccc(Cl)c21	299738332	WQMFESQAXBMZHO-XFFZJAGNSA-N	292.121	4.005	30	50	CIEA	
C=C(C)C[C@@H](NCc1ccco1)c1ccc(OC)cc1	209345	NROBDEBYLPIACA-QGZVFWFLSA-N	271.360	4.085	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1ccc(C(C)C)cc1	6726529	AFEOELHNZVSWKW-UHFFFAOYSA-N	258.365	4.016	30	50	CIEA	
C[C@@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccccc1	1955939	XFUOWSIVPDOZPZ-INIZCTEOSA-N	288.370	4.085	30	50	CIEA	
O=C1/C(=C/c2ccccc2)CC[C@H]1Cc1ccccc1	4798747	PVAYOBPFYZHJKI-KJCUYJGMSA-N	262.352	4.292	30	50	CIEA	
CC1(C)OB(/C=C/c2cccc(C(F)(F)F)c2)OC1(C)C	169904192	RYHKLBBQXCSAQZ-CMDGGOBGSA-N	298.113	4.350	30	50	CIEA	in-vitro
Cc1c(Cl)cccc1NC(=O)ON=C(Cl)C(C)C	252327482	CXGCMKJRHJKJDK-UHFFFAOYSA-N	289.162	4.405	30	50	CIEA	
c1ccc(C/N=C2/CCCc3ccccc3N2)cc1	196625	WHHWFCQVCVMYON-UHFFFAOYSA-N	250.345	4.034	30	50	CIEA	
O=C(/C=C/Nc1cccc(Cl)c1Cl)c1ccco1	608981	PDOTUUCWLATFSL-VOTSOKGWSA-N	282.126	4.395	30	50	CIEA	
N#Cc1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1	2529862	TUWQECDDVRORJX-UHFFFAOYSA-N	273.563	4.249	30	50	CIEA	in-vitro
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1N	19708593	BEDLZHWQNOIFFN-UHFFFAOYSA-N	289.313	4.009	30	50	CIEA	
O=C(/C=C/Nc1cccc2cccnc12)c1ccccc1	100707522	VBVNORFSEYKFLJ-ACCUITESSA-N	274.323	4.043	30	50	CIEA	
N#Cc1ccc2c(ccn2Cc2cccc(Cl)c2)c1	146684074	SBABNCVIRJFLMN-UHFFFAOYSA-N	266.731	4.215	30	50	CIEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@H]12	257345484	UPFPBOLHKZHRQR-TXNFTJSSSA-N	299.414	4.382	30	50	CIEA	
O/N=C/c1cc(Cl)ccc1OCc1ccccc1Cl	100893783	WTJCHZPEHFPZBV-CAOOACKPSA-N	296.153	4.381	30	50	CIEA	
CC1(C)OB(C=C2CCCCCCC2)OC1(C)C	307113522	AXZAIXVLUIFYAZ-UHFFFAOYSA-N	250.191	4.289	30	50	CIEA	
N#CCCn1nc(-c2ccccc2)cc1-c1ccccc1	2475160	KULOODIJOAAIIG-UHFFFAOYSA-N	273.339	4.131	30	50	CIEA	
C=CCOc1ccccc1CN(CC)Cc1ccccc1	2893866	JWQNWJJXDIJMPH-UHFFFAOYSA-N	281.399	4.274	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)Nc2ccccc2C)cc1	2993884	WGKWVZNSCGMMRI-WYMLVPIESA-N	281.355	4.202	30	50	CIEA	
O/N=C(/c1ccccc1)C12CC3CC(CC(C3)C1)C2	12602263	KHEYNINQZNZGGE-VLGSPTGOSA-N	255.361	4.081	30	50	CIEA	
O=C1C[C@H](c2ccccc2)CC2=C1C=Nc1ccccc1N2	100096811	AVZHPRSGDWHVBF-CQSZACIVSA-N	288.350	4.215	30	50	CIEA	
N#Cc1cc(N)ccc1Sc1cccc(C(F)(F)F)c1	167626	UIXJHGHFWHSBEZ-UHFFFAOYSA-N	294.301	4.310	30	50	CIEA	biogenic
N#Cc1ccc(Oc2ccc3ccccc3c2)cc1C#N	190318	MVQSGAHWADNELM-UHFFFAOYSA-N	270.291	4.375	30	50	CIEA	
N#Cc1c(F)cccc1[C@@H](C#N)c1ccccc1Cl	1397756	ZNYUZZSCBAESOX-GFCCVEGCSA-N	270.694	4.006	30	50	CIEA	
C=CCc1ccccc1O[C@H](C)c1nc2ccccc2[nH]1	15833627	YHUORRVSBPRRMG-CYBMUJFWSA-N	278.355	4.431	30	50	CIEA	
Cc1ccc(CN2CCC(C#N)CC2)c(Cl)c1Cl	216348228	VAADXCUQPBYXIV-UHFFFAOYSA-N	283.202	4.037	30	50	CIEA	
C=CCOc1cccc(NC(=O)c2ccccc2SC)c1	6702224	WHEYCZNTPQPSAS-UHFFFAOYSA-N	299.395	4.226	30	50	CIEA	
Fc1cccc(N/C(S)=N\Cc2ccc(Cl)cc2)c1	8683567	XEGSMUZLFQZBGI-UHFFFAOYSA-N	294.782	4.377	30	50	CIEA	
CC(C)(C)c1ccc(C(=O)/C=C/Nc2ccccc2O)cc1	1776110930	VGLGNGAFRXICRX-OUKQBFOZSA-N	295.382	4.498	30	50	CIEA	
C=CCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1	4363311	FFYQPDPPGWMKDV-AWNIVKPZSA-N	294.350	4.156	30	50	CIEA	
CSc1ccc(Oc2cccc(F)c2C#N)cc1	161252	KIJMTRJIUKHLPE-UHFFFAOYSA-N	259.305	4.212	30	50	CIEA	in-vitro
N#Cc1nc(-c2ccc(Cl)cc2)oc1NCc1ccco1	179120	UOYKMFLWSMZYJW-UHFFFAOYSA-N	299.717	4.072	30	50	CIEA	
C=CCc1ccccc1O[C@@H](C)c1nc2ccccc2[nH]1	15833630	YHUORRVSBPRRMG-ZDUSSCGKSA-N	278.355	4.431	30	50	CIEA	
C=CCCn1ccc(-c2cccc(-c3nccs3)c2)n1	19145509	UFAGWTPOWVZSOB-UHFFFAOYSA-N	281.384	4.250	30	50	CIEA	
C/C(=N/O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	100374900	GZJACJBTTNRDSM-YVLHZVERSA-N	263.381	4.185	30	50	CIEA	
Cc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])s1	18276985	LCFMMCZJLLMLQO-VGOFMYFVSA-N	280.736	4.369	30	50	CIEA	
O/N=C/c1cc2ccc3cccc4ccc(c1O)c2c34	101371601	HCZAQNUKBLBJPZ-GIJQJNRQSA-N	261.280	4.098	30	50	CIEA	
CCC[C@@H]1CCC(c2ccc(OCC)cc2)=CC1=O	297512	ROVBUEKBXZGKHZ-CQSZACIVSA-N	258.361	4.248	30	50	CIEA	
N#Cc1c(-c2ccc(F)cc2)cc(C2CC2)[nH]c1=S	3179269	ZTPOHQYEQZATEN-UHFFFAOYSA-N	270.332	4.299	30	50	CIEA	
Cc1c(Cl)cccc1N/C(S)=N/C1CCCC1	306149	JXDKRENUYDTXIY-UHFFFAOYSA-N	268.813	4.289	30	50	CIEA	
C=C1C[C@@]2(CC)CCCN3CC[C@H]4c5ccccc5N1[C@H]4[C@H]32	936069035	NZYGLFJBQFPUIE-OJAHFUOMSA-N	294.442	4.141	30	50	CIEA	
Cn1c(/C=C/C(=O)c2ccc(Cl)cc2)nc2ccccc21	5316027	ZCKLCQMQJXPZEU-ZHACJKMWSA-N	296.757	4.123	30	50	CIEA	
C=CCNCCCCOc1ccccc1-c1ccccc1	3003551	XYMJZTZMNPNEKM-UHFFFAOYSA-N	281.399	4.288	30	50	CIEA	
Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C2(F)F	136073717	CMBKOSTZCGEKQA-UHFFFAOYSA-N	298.079	4.076	30	50	CIEA	
C=CC[C@@](C)(c1ccccc1)/[N+]([O-])=C/c1ccccc1	433262	JKGLJLNLDITXNA-SWVCQTRFSA-N	265.356	4.107	30	50	CIEA	
C[C@@H]1C(=NO)[C@H](C)[C@H](c2ccccc2)N[C@@H]1c1ccccc1	4714099	XIRQHDWKOLWYKM-BZUPMSHVSA-N	294.398	4.175	30	50	CIEA	
C=CCN1C(=O)CC(c2ccccc2)=Nc2ccc(C)cc21	101665769	RJKZMNGWGIDPLB-UHFFFAOYSA-N	290.366	4.039	30	50	CIEA	
CC1(C)OB([C@H]2CC23CCC2(CC2)CC3)OC1(C)C	725351805	QHQHZFMLJBKRKU-LBPRGKRZSA-N	262.202	4.193	30	50	CIEA	
CCCCCCCCOc1ccc(C(=O)OC)cc1	2149424	JCVLYBQFVTYGKT-UHFFFAOYSA-N	264.365	4.213	30	50	CIEA	in-vitro
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1c[nH]c(C)n1	55370913	UKZHVLJEIKUAGZ-MOPGFXCFSA-N	293.414	4.166	30	50	CIEA	
CC[C@]1(C)C[C@](CC#N)(c2ccc(C)cc2)CCO1	171749	CSNZYKGDMZNTDC-IAGOWNOFSA-N	257.377	4.126	30	50	CIEA	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2ccco2)oc1C	12583052	UMCFBINULBTJER-UKRRQHHQSA-N	298.386	4.338	30	50	CIEA	
Cc1[nH]c(S[C@H]2CC[C@@H](C#N)C2)nc1Cc1ccccc1	253432492	KRFDJBUGGVTFIT-CABCVRRESA-N	297.427	4.093	30	50	CIEA	
Cc1ccc(Cl)cc1N=Cc1cccc([N+](=O)[O-])c1	254716172	XJXRUEZTLVGYOO-UHFFFAOYSA-N	274.707	4.307	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1F	2949932	GMWADQRFUXITLI-ACCUITESSA-N	269.319	4.333	30	50	CIEA	
COc1cc(/C=N/c2ccc3ccccc3c2)ccc1O	100298369	CJVZAKFMTFCVPS-XDHOZWIPSA-N	277.323	4.305	30	50	CIEA	
CC[C@H](C)[C@@](C#N)(CCN(CC)CC)c1ccccc1	1649115	WQQPLWOAYDTFGS-WMZOPIPTSA-N	272.436	4.226	30	50	CIEA	
Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1	5335530	KWGJIGYFRVSOSI-XBXARRHUSA-N	292.165	4.472	30	50	CIEA	
O=C1C(O)=C(CCC[C@H]2CC=CCC2)C(=O)c2ccccc21	402472	OUZGKDMYPJCZEZ-ZDUSSCGKSA-N	296.366	4.404	30	50	CIEA	
O=C1/C(=C/c2ccccc2)CSc2sccc21	1403620	IHUCMEOZCWWVJS-DHZHZOJOSA-N	258.367	4.120	30	50	CIEA	
O=C(C[n+]1cccc2ccccc21)c1cccc2ccccc12	1595259	YKPNAJCQPIRZJU-UHFFFAOYSA-N	298.365	4.163	30	50	CIEA	
Cc1ccc([C@H](CC#N)[C@@H]2CCOC(C)(C)C2)cc1	209699	ZYSJXLPRIKDDAZ-CVEARBPZSA-N	257.377	4.198	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)c(C)c2)cc1	5059428	HPEKKSSCROEKBK-ACCUITESSA-N	299.345	4.341	30	50	CIEA	
CCCC1CCC(N(C)C(O)=Nc2c(C)noc2C)CC1	331183600	SPWHVMRARPOTOG-UHFFFAOYSA-N	293.411	4.128	30	50	CIEA	
O=C(/C=C/c1ccccc1)c1nc2cc(Cl)ccc2[nH]1	6694628	DHSNOUBHOYRJPU-RMKNXTFCSA-N	282.730	4.112	30	50	CIEA	
CC1=NN([C@H](C#N)c2ccccc2C)[C@@H](c2ccccc2)C1	12867969	FMMMGAISKPCMGY-RTBURBONSA-N	289.382	4.383	30	50	CIEA	
CC[C@@H](c1ccc(OC)cc1)[C@@H](C#N)c1ccccc1	4826265	MHTDLFLATDRAOV-ROUUACIJSA-N	265.356	4.496	30	50	CIEA	
FC(F)(F)C(F)(F)C(F)(F)c1cc(Cl)ccn1	306145741	OXAXXFLQMZHILP-UHFFFAOYSA-N	281.558	4.024	30	50	CIEA	
C(#Cc1ccc(C#Cc2ccccc2)cc1)c1ccccc1	2531041	FPVSTPLZJLYNMB-UHFFFAOYSA-N	278.354	4.486	30	50	CIEA	biogenic,in-vitro
CC(C)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	2543449	CNPNLHKIFNOMCD-UHFFFAOYSA-N	276.335	4.273	30	50	CIEA	
C(\CCc1ccccc1)=N/Nc1nc2ccccc2s1	5773263	KALQSNWOUQWIQS-SFQUDFHCSA-N	281.384	4.327	30	50	CIEA	
C[C@H](B1OC(C)(C)C(C)(C)O1)C(=O)c1ccc(Cl)cc1	170008180	KHQIKAMLGPQPDG-JTQLQIEISA-N	294.587	4.005	30	50	CIEA	
COc1ccc(/N=C/c2ccc(OC(F)F)cc2)cc1	5670365	PDALHWUNSMASNG-VCHYOVAHSA-N	277.270	4.047	30	50	CIEA	
Cc1[nH]c(S[C@@H]2CC[C@H](C#N)C2)nc1Cc1ccccc1	241231004	KRFDJBUGGVTFIT-LSDHHAIUSA-N	297.427	4.093	30	50	CIEA	
O=C(Nc1ccccc1Cl)O/N=C\c1ccc(F)cc1	13111316	ZZPVCQBXLIFJJF-MFOYZWKCSA-N	292.697	4.062	30	50	CIEA	
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1	1645	VVOAZFWZEDHOOU-UHFFFAOYSA-N	266.340	4.222	30	50	CIEA	biogenic,in-vitro
N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1	95750	KHPLHTFFPBBMGI-UHFFFAOYSA-N	298.345	4.478	30	50	CIEA	
N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccccc1	331760	FXVYKSWPLLEZMX-UHFFFAOYSA-N	291.741	4.336	30	50	CIEA	
CC1(C)CC(=O)C=C(NCc2ccc(Cl)c(Cl)c2)C1	17481058	FGYJPPKMEBKHCL-UHFFFAOYSA-N	298.213	4.356	30	50	CIEA	
N#Cc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1	471867	NKFAFVCSALLABC-UHFFFAOYSA-N	291.137	4.117	30	50	CIEA	
N#Cc1ccc(-c2csc3c(O)nccc23)cc1Cl	2325817460	RYUQRVDHNNYNLV-UHFFFAOYSA-N	286.743	4.194	30	50	CIEA	
COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1F)CC2	439533	IUZWBMLJUOAKKP-GXDHUFHOSA-N	282.314	4.047	30	50	CIEA	
O=C1C=C(Nc2ccc(Sc3ccccn3)cc2)CCC1	5224977	AOFUKJAWMDOXKD-UHFFFAOYSA-N	296.395	4.282	30	50	CIEA	
Cc1ccc(/C=C\C(=O)c2ccc(OC(F)F)cc2)o1	6788862	RGJRXPXOIRTCQE-HJWRWDBZSA-N	278.254	4.086	30	50	CIEA	
O=C1c2ccccc2[C@]2(c3ccccc3)O[C@@]12c1ccccc1	100068590	BSQKVWKWTYITQY-SFTDATJTSA-N	298.341	4.052	30	50	CIEA	
CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccco1)C2	100128205	LEKOIERNBNTVCP-GFCCVEGCSA-N	292.338	4.198	30	50	CIEA	
Cc1c(Cl)cccc1NC1=CC(=O)CC(C)(C)C1	290951	LRNBORVFTDIRDN-UHFFFAOYSA-N	263.768	4.333	30	50	CIEA	
Oc1ccccc1/C=N/c1cc(Cl)cc(Cl)c1	297589	DFTXPRKSKLPTAS-LZYBPNLTSA-N	266.127	4.450	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1ccc(CCCC)cc1	6729851	FNBYXCVPHKAAQY-UHFFFAOYSA-N	272.392	4.235	30	50	CIEA	
C=CCN(CC=C)CCOc1ccc([C@H](C)CC)cc1	20272235	JRSJKYFLBAEVLD-MRXNPFEDSA-N	273.420	4.253	30	50	CIEA	
CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1	4649217	JSMIVPHTYGQDHI-DHZHZOJOSA-N	297.329	4.070	30	50	CIEA	
Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Cl	5286794	XQVRXBHMHAZMFN-LZYBPNLTSA-N	290.706	4.013	30	50	CIEA	
Clc1ccc(/N=C/c2ccc(Br)o2)cc1	6221228	IGBHEKFNQKTWEX-VGOFMYFVSA-N	284.540	4.446	30	50	CIEA	
CC1(C)OB(Cc2ccc(Cl)cc2Cl)OC1(C)C	242688347	VNJXXCUJAVXQHP-UHFFFAOYSA-N	286.995	4.167	30	50	CIEA	
COC[C@H](Nc1cccc(C#N)c1)c1cccc(Cl)c1	1875268868	VCJNMDUHDHOUQH-INIZCTEOSA-N	286.762	4.011	30	50	CIEA	
C=C(Cl)COc1ccc2c(CCC)cc(=O)oc2c1C	317148	XDWVSQHZUSYHOO-UHFFFAOYSA-N	292.762	4.185	30	50	CIEA	
N#CC1(c2ccc(Br)cc2)CCCCC1	20429390	FQJKOWLQDAJQIW-UHFFFAOYSA-N	264.166	4.175	30	50	CIEA	
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O	13382979	GKVOVXWEBSQJPA-UONOGXRCSA-N	258.361	4.422	30	50	CIEA	in-vitro
C=CCC[C@H](CC)Nc1ccc2c(c1)CCC(=O)N2CC	129414126	JOHWUMVNKWMSDW-HNNXBMFYSA-N	286.419	4.142	30	50	CIEA	
COc1ccc(OC)c(/N=C/c2ccccc2Cl)c1	2171586	AJAIXZNYYBHZMX-LICLKQGHSA-N	275.735	4.108	30	50	CIEA	
CC1(C)CC[C@H](N2CCC(C#N)(c3ccccc3)CC2)C1	1258602924	RLPWZWBKDSEKTI-KRWDZBQOSA-N	282.431	4.122	30	50	CIEA	
Cc1ccc(/C=C2/Sc3ccccc3C2=O)cc1[N+](=O)[O-]	86994	VWWXFKXDQQCUKG-OQLLNIDSSA-N	297.335	4.233	30	50	CIEA	
C=CCNc1nc(-c2ccc(Br)cc2)cs1	2759587	IJBFRPQVSKBYLN-UHFFFAOYSA-N	295.205	4.171	30	50	CIEA	
CCCCCCCCCCCCOC(=O)CCCN	101041998	PBXGSZBSPPAMEL-UHFFFAOYSA-N	271.445	4.189	30	50	CIEA	
C[Si](C)(C)C#Cc1ccc(C#C[Si](C)(C)C)cc1	169746864	CMTMWEXUJQSPCA-UHFFFAOYSA-N	270.524	4.144	30	50	CIEA	
C=CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1	5073139	NWEHWLATOMPLDA-MDWZMJQESA-N	278.351	4.456	30	50	CIEA	
Cc1ccccc1/N=C/c1cc(Br)ccc1O	101671556	VAEGUSSKFYGAKA-CXUHLZMHSA-N	290.160	4.214	30	50	CIEA	
CCCCCCCCC(=O)c1ccc(O)c(C)c1O	3125008	LOSJCGNIZBAFAA-UHFFFAOYSA-N	264.365	4.340	30	50	CIEA	
O=C(/C=C/c1ccc(Br)cc1)c1cccs1	4738340	MLYVBCAMIHSXBF-VMPITWQZSA-N	293.185	4.407	30	50	CIEA	
C#CCOc1ccc(CNc2ccc(C)cc2)cc1Cl	409111805	CTCOSUFIDRMVQQ-UHFFFAOYSA-N	285.774	4.273	30	50	CIEA	
O/N=C/c1c(OCc2ccccc2F)ccc2ccccc12	6942387	NXPREALPZLAHIF-RGVLZGJSSA-N	295.313	4.366	30	50	CIEA	
COc1cccc(/C=N/c2cc(Cl)ccc2Cl)c1O	2143198	MMMJXYJXDIMUAU-CAOOACKPSA-N	296.153	4.458	30	50	CIEA	
Cc1cccc(C)c1N/C(S)=N/C1CCCCC1	8829669	OCMYHFQTAXFURL-UHFFFAOYSA-N	262.422	4.334	30	50	CIEA	biogenic
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccc3c(c1)OCO3)C2	136436370	NASHQSSHFRQNIA-USLRWOLASA-N	298.386	4.036	30	50	CIEA	
C=C(C)CN(CC)Cc1nc(-c2cccc(C)c2)oc1C	12455006	HCUVJXBNLREBQM-UHFFFAOYSA-N	284.403	4.356	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1ccc(Cl)c(Cl)c1	395478	VTKYMMZQVMZTOU-UHFFFAOYSA-N	285.174	4.199	30	50	CIEA	
COc1ccc(/C=N/c2cccc(Cl)c2)cc1OC	2161873	OTDUGEHDBVJQHU-LICLKQGHSA-N	275.735	4.108	30	50	CIEA	
CCCCCCCCCCCCCC[C@H](O)CO	85479304	BTOOAFQCTJZDRC-INIZCTEOSA-N	258.446	4.431	30	50	CIEA	in-vitro
C#CCC1(C(=O)Nc2ccc3[nH]ccc3c2)CCCCC1	170607555	IJDYWEWJGFZFAE-UHFFFAOYSA-N	280.371	4.080	30	50	CIEA	
C=CCC1(N(CCc2ccccc2)C(C)=O)CCCCC1	440455	XTIRHALKILIHOQ-UHFFFAOYSA-N	285.431	4.357	30	50	CIEA	
Oc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	100248218	KPLUVIWNJYXFQT-WOJGMQOQSA-N	263.296	4.002	30	50	CIEA	in-vitro
CCc1ccc(C(=O)/C=C/Nc2cccc(OC)c2)cc1	473273	NRMUCZNCFIBPPW-VAWYXSNFSA-N	281.355	4.066	30	50	CIEA	
Cc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1	5418238	CVKWNJFUPVHKFY-MDZDMXLPSA-N	271.747	4.457	30	50	CIEA	
N#Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1	85477406	LDJNMSJDSXDKEN-UHFFFAOYSA-N	263.218	4.124	30	50	CIEA	in-vitro
CCCCOB(OCCCC)[C@@H]1C[C@@H]1C(F)(F)F	169949331	DAYNCGMXRPDCQV-WDEREUQCSA-N	266.112	4.060	30	50	CIEA	
Cc1ccc(Oc2nc(-c3ccncc3)ccc2C#N)cc1	2325854875	ZWEWBWCXJGTBLF-UHFFFAOYSA-N	287.322	4.116	30	50	CIEA	
COc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N	42610	AZCJARWALWIYCW-UHFFFAOYSA-N	286.334	4.296	30	50	CIEA	
C=C(C)C[C@H](c1ccccc1)N(C(C)=O)c1ccco1	470310	WJDAKRWRHKOJJE-MRXNPFEDSA-N	269.344	4.340	30	50	CIEA	
O/N=C1\CC2(CCCCC2)c2sc(Cl)cc21	5046659	LUPJTBZXMXKADY-NTEUORMPSA-N	255.770	4.185	30	50	CIEA	
CC1(C)C[C@@](CC#N)(Cc2ccccc2Cl)CCO1	5478243	TVSMFBZCRBZSRA-MRXNPFEDSA-N	277.795	4.372	30	50	CIEA	
CCCCCCCCS(=O)(=O)CCCCCC	2166283	WYKHZOQBKIJCQB-UHFFFAOYSA-N	262.459	4.342	30	50	CIEA	
O=C1/C(=C/c2c(F)cccc2Cl)COc2ccccc21	5770472	YYJMAENVZAGDGJ-CSKARUKUSA-N	288.705	4.138	30	50	CIEA	
Cc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])cc1	65505	VKCIYQSLJNNOKB-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
Cc1cc(C)c(C)c(C=C2C(=O)c3ccccc3C2=O)c1C	1228581	CEPNGEFIYRTBKA-UHFFFAOYSA-N	290.362	4.383	30	50	CIEA	
CCCCc1ccc(C#Cc2ccc(OC)cc2)cc1	2525463	QTVHHOAFERRCDG-UHFFFAOYSA-N	264.368	4.438	30	50	CIEA	in-vitro
COc1ccc2ccccc2c1/C=C/C(=O)c1ccncc1	4020157	GNESBSNIQCSIHB-BQYQJAHWSA-N	289.334	4.140	30	50	CIEA	
ClC(=N\Nc1ccccc1)/N=N/c1ccccc1	17749922	ONNFMNKVWDFZMZ-UXHPWICLSA-N	258.712	4.392	30	50	CIEA	
O=C1/C(=C/c2ccc(O)cc2)Oc2ccc3ccccc3c21	1775964777	BXSZHOPFMCMBFL-BOPFTXTBSA-N	288.302	4.162	30	50	CIEA	
Cc1nc(-c2ccc(C(C)(C)C#N)cc2)cc(C(C)C)n1	97532112	IHMOLCMTZGLKGD-UHFFFAOYSA-N	279.387	4.377	30	50	CIEA	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=O)CCN1CCCCC1	96027352	IZKOIFZVGOXIOX-QZEKMECESA-N	289.463	4.370	30	50	CIEA	
C=C(C)COc1ccc2c(CCC)cc(=O)oc2c1C	450538	QAYXQAYXAJHWQP-UHFFFAOYSA-N	272.344	4.009	30	50	CIEA	
C=CCNCCCCOc1ccc(C(C)C)c(C)c1	3003892	MOPKWXQXGJVMLX-UHFFFAOYSA-N	261.409	4.053	30	50	CIEA	
C=C(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccccc2)cc1	5495188	XMEQKUYDQRWRMT-MDWZMJQESA-N	292.334	4.064	30	50	CIEA	
CC(C)(C#N)c1ccc(OCc2ccccc2)cc1	95705262	SKABJDDQROEPOL-UHFFFAOYSA-N	251.329	4.067	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1c(Cl)cccc1Cl	395476	XGAVJQRPCYNGOC-UHFFFAOYSA-N	285.174	4.199	30	50	CIEA	
Cc1cc(C)c(C=C2C(=O)c3ccccc3C2=O)cc1C	208843	CERADLNYIWHXDG-UHFFFAOYSA-N	276.335	4.074	30	50	CIEA	
C=C(C)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1	1237123	DKPFYRLMFFZXOX-UHFFFAOYSA-N	292.334	4.415	30	50	CIEA	biogenic
N#C[C@H](CC(=O)c1ccccc1)c1cccc(Cl)c1	1397563	XRLOMJLIOGRXDM-AWEZNQCLSA-N	269.731	4.220	30	50	CIEA	
CN1/C(=C\C(=O)C2CCCCC2)C(C)(C)c2ccccc21	32682983	XFLAKHYSZZJZRQ-AQTBWJFISA-N	283.415	4.447	30	50	CIEA	
C=CC[C@@H](O)[C@H](Sc1ccccc1)c1ccccc1	43199033	FVTVOKOEBUCNQQ-IAGOWNOFSA-N	270.397	4.457	30	50	CIEA	
CCCCCCCCCCCCN1CCC(C(N)=O)CC1	101014495	MYBUVKLVXHTKEJ-UHFFFAOYSA-N	296.499	4.105	30	50	CIEA	
Cc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)o1	468617	XELRZAWSFWYJHE-BQYQJAHWSA-N	295.260	4.415	30	50	CIEA	
O=C(C[n+]1ccc2ccccc2c1)c1cccc2ccccc12	1667309	LQKOYVKDUXDFKL-UHFFFAOYSA-N	298.365	4.163	30	50	CIEA	
CC[C@H]1c2ccccc2CCN1c1ncc(C#N)cc1Cl	609630977	HXDWDGXIMAEJRN-INIZCTEOSA-N	297.789	4.120	30	50	CIEA	
N#Cc1cccc(Oc2ccc3ccccc3c2)c1C#N	103737	IOBFURYSADIIBY-UHFFFAOYSA-N	270.291	4.375	30	50	CIEA	
C=CCc1cc(C)ccc1OCCCN(CC=C)CC=C	2839701	UEUIQAANWVYXQG-UHFFFAOYSA-N	285.431	4.166	30	50	CIEA	
C=CCCC(=O)Oc1ccc(-c2ccccc2)cc1	214471820	XKOZMHKNHQGGMP-UHFFFAOYSA-N	252.313	4.225	30	50	CIEA	
Cc1cc(C)c(C#N)c(Oc2ccc(Cl)cc2)n1	139576	OLDVBLJAOVTKGM-UHFFFAOYSA-N	258.708	4.016	30	50	CIEA	
N#Cc1sc2ccccc2c1OCc1ccc(F)cc1	1383228	DQERVOYJBMBWIX-UHFFFAOYSA-N	283.327	4.491	30	50	CIEA	
C(=N/C1c2ccccc2-c2ccccc21)\c1ccco1	2546491	QABDXUBSXKIDCS-XDHOZWIPSA-N	259.308	4.469	30	50	CIEA	
COc1ccc(COC/C(C)=C/CC[C@@H](C)CC=O)cc1	43762859	KPBMLFZVSSPKOV-AHVDBNSQSA-N	290.403	4.163	30	50	CIEA	
CC1(C)OB([C@@H]2C[C@H]2c2ccc(Cl)cc2)OC1(C)C	198034425	YLQVKQUPCWFSFO-QWHCGFSZSA-N	278.588	4.290	30	50	CIEA	
Cc1ccc(CN/C=C/C(=O)c2ccc(Cl)cc2)cc1	4756250	PBBJLBGSQRLMMS-ZHACJKMWSA-N	285.774	4.135	30	50	CIEA	
C=CCc1ccccc1OCCCCN1CCC(C)CC1	3002081	NXXBHHDFONDYTK-UHFFFAOYSA-N	287.447	4.306	30	50	CIEA	
Cc1ccccc1[C@H](C)CNc1oc(C(C)C)nc1C#N	227155214	YFCXQHRBBPTWGM-CYBMUJFWSA-N	283.375	4.194	30	50	CIEA	
N#CCc1cccc(-c2nnc(-c3ccccc3Cl)o2)c1	1326185812	CAVYJQVWMKTFHN-UHFFFAOYSA-N	295.729	4.123	30	50	CIEA	
Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1	2994159	SARYOFMRLSHZFE-ZHACJKMWSA-N	251.329	4.112	30	50	CIEA	in-vitro
C/C(C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)=N\O	827600378	UQZPTNMTFZKAOM-NXWOUBNOSA-N	281.440	4.220	30	50	CIEA	
CCCCc1ccc(N=Cc2ccc(OC)cc2O)cc1	299888288	DFUYRNLWIOXVQP-UHFFFAOYSA-N	283.371	4.494	30	50	CIEA	
N#Cc1c(Nc2ccccc2)ccnc1Oc1ccccc1	403665	JWJFQDGLIHDGJE-UHFFFAOYSA-N	287.322	4.489	30	50	CIEA	
Clc1ccc(Cl)c(N=Cc2ccc3c(c2)OCO3)c1	254741651	FWKALYKRLGTKDE-UHFFFAOYSA-N	294.137	4.473	30	50	CIEA	
C=CCc1ccccc1OCCCCN1CCCCCC1	2838985	SQBKVVNMUIPTDC-UHFFFAOYSA-N	287.447	4.450	30	50	CIEA	
CCCCCCCCCCCCN1CCC[C@H](C(N)=O)C1	100813599	OOSWYPPXWOIAFP-KRWDZBQOSA-N	296.499	4.105	30	50	CIEA	
Cc1cc(Cl)ccc1NC(=O)Nc1ccc(C#N)cc1	398041	HNUVGCIVAYXJHJ-UHFFFAOYSA-N	285.734	4.164	30	50	CIEA	
Cc1cc(C(F)(F)F)c(C#N)c(Sc2ccccc2)n1	1393118	YSYAQDCCXOXHSZ-UHFFFAOYSA-N	294.301	4.432	30	50	CIEA	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc(F)cc1	4283214	WXGUVJMPLPVNHX-XCVCLJGOSA-N	260.695	4.375	30	50	CIEA	in-vitro
CC1=NN(C2(C#N)CCCCC2)[C@H](c2ccccc2)C1	4698587	IRAQYWKBHCUGPB-INIZCTEOSA-N	267.376	4.036	30	50	CIEA	
Cc1cc(C)c2c(N)c(-c3ccc(C#N)cc3)sc2n1	6659361	TYCFKFNZYZWSSP-UHFFFAOYSA-N	279.368	4.034	30	50	CIEA	
CCn1c(-c2ccc(C3CC3)cc2)nc2cc(C#N)ccc21	1875279217	FOBWAWKQOGTSIA-UHFFFAOYSA-N	287.366	4.472	30	50	CIEA	
O=C1C=C(Nc2cccc(Cl)c2)C[C@@H](c2ccco2)C1	9046119	PTYIYJLJTWHXJU-LLVKDONJSA-N	287.746	4.376	30	50	CIEA	
Cc1ccccc1-c1ccc(CN2CCC[C@H](C#N)C2)cc1	97674107	SHTLELHATDMBQI-GOSISDBHSA-N	290.410	4.398	30	50	CIEA	
Cc1c(C(=O)Nc2cccc(F)c2C#N)oc2ccccc12	109991745	JYBOHZVVMMLYGI-UHFFFAOYSA-N	294.285	4.004	30	50	CIEA	
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)o1	106639	OGJWJCPQPSCYLB-SFHVURJKSA-N	294.354	4.174	30	50	CIEA	
O=C1c2ccccc2[C@]2(c3ccccc3)O[C@]12c1ccccc1	1233070	BSQKVWKWTYITQY-LEWJYISDSA-N	298.341	4.052	30	50	CIEA	
CCCC1(C(=O)Nc2cc(C#N)c3ccccc3n2)CCC1	589045997	GHMAFXWRYYXMAC-UHFFFAOYSA-N	293.370	4.015	30	50	CIEA	
COc1cccc(/C=N/c2cc(Cl)ccc2C)c1O	2143156	ZRUOEKUVAJHFJD-RQZCQDPDSA-N	275.735	4.113	30	50	CIEA	
O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1	7739644	VWBDGXJRQZDLRV-CSKARUKUSA-N	259.308	4.131	30	50	CIEA	
CCc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1	505962	JKIDFLPLXCNHSB-QGOAFFKASA-N	252.361	4.066	30	50	CIEA	
C=C(C)COc1ccccc1C(=O)Nc1ccc(F)cc1	9877459	QKZQDPQOXPVDDW-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
C=C1C[C@H](OC(=O)CC)C(C)(C)CC2=C(C)CC[C@H]12	281207	ZTVLMYQGDKIJBJ-HIFRSBDPSA-N	262.393	4.411	30	50	CIEA	biogenic
CC1=NN(C2(C#N)CCCCC2)[C@@H](c2ccccc2)C1	4698588	IRAQYWKBHCUGPB-MRXNPFEDSA-N	267.376	4.036	30	50	CIEA	
Cc1ccc2cc(C)c(N/N=C/c3ccc(O)cc3)nc2c1	4750895	KNKNEAIJIQNANG-YBFXNURJSA-N	291.354	4.003	30	50	CIEA	
C[C@@H](B1OC(C)(C)C(C)(C)O1)C(=O)c1ccc(Cl)cc1	170008182	KHQIKAMLGPQPDG-SNVBAGLBSA-N	294.587	4.005	30	50	CIEA	
O/N=C/c1cc(Cl)c(OCc2ccccc2)c(Cl)c1	473819	DUJKWIPUUMMVNE-CAOOACKPSA-N	296.153	4.381	30	50	CIEA	
CCc1ccccc1/N=C/c1ccc(N(C)C)cc1	2167650	JEFXFJSHHKSJPF-QGOAFFKASA-N	252.361	4.066	30	50	CIEA	
O=CC12c3ccccc3C(c3ccccc31)c1ccccc12	4017563	YCUJEHWKRVARJN-UHFFFAOYSA-N	282.342	4.027	30	50	CIEA	
N#Cc1ccccc1NC(=O)c1ccc(Cl)cc1Cl	46447	VXWDXTGGNHPFTP-UHFFFAOYSA-N	291.137	4.117	30	50	CIEA	
N#Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1	261184	YORGAZALAHCVHV-UHFFFAOYSA-N	298.345	4.478	30	50	CIEA	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccccn1	7350072	YNPDCRSCSRUBQT-XDHOZWIPSA-N	294.383	4.041	30	50	CIEA	
N#Cc1c(N)nc2c(c1-c1ccccc1Cl)CCCCC2	19608442	DXUZEEXDPSPVJN-UHFFFAOYSA-N	297.789	4.125	30	50	CIEA	
C=CCNC(=O)N1c2ccccc2Sc2ccccc21	2234327	ZFWQLIDXSJOLKV-UHFFFAOYSA-N	282.368	4.185	30	50	CIEA	
Fc1cccc(OCCC(F)(F)F)c1C(F)(F)F	169725644	CTXJNGOHLMVSOD-UHFFFAOYSA-N	276.151	4.176	30	50	CIEA	
Clc1cccc(Cl)c1CNCC#Cc1ccccc1	711325342	FNQMBKXCRCNWNQ-UHFFFAOYSA-N	290.193	4.135	30	50	CIEA	
N#Cc1c2c(c(CCc3ccccc3)[nH]c1=S)CCCC2	403741	OEEZBYIVAMHSRJ-UHFFFAOYSA-N	294.423	4.280	30	50	CIEA	
Cc1nc2c(c3c1[nH]c1ccccc13)/C(=N\O)CC(C)(C)C2	100377466	SVGKIVDCRYSXIV-STZFKDTASA-N	293.370	4.175	30	50	CIEA	
O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1	17784535	KWHQMDCQGGHVJP-PJABCKPXSA-N	254.285	4.093	30	50	CIEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(O)cc1	16136467	HDRUUEKBYMCQMS-ZHACJKMWSA-N	287.746	4.244	30	50	CIEA	
N#Cc1cccnc1/C=C/c1cnc(-c2ccccc2)s1	253426600	YXERMCSLJDDPPU-CMDGGOBGSA-N	289.363	4.247	30	50	CIEA	
O/C(Cc1ccc2c[nH]nc2c1)=N/[C@@H]1CC[C@@H]2CCC[C@@H]2C1	329246160	ANFUILCMTVDGQV-SQWLQELKSA-N	297.402	4.031	30	50	CIEA	
N#CCc1cncc(-c2ccc3ccsc3c2)c1	2325854378	ARYFDBUHOGONJI-UHFFFAOYSA-N	250.326	4.029	30	50	CIEA	
Cc1c(Cl)cccc1/N=C/c1cccc([N+](=O)[O-])c1	65144	UKNCMZKNQLEIGL-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
CCCCOc1ccc(NC(=O)ON=C(Cl)CC)cc1	252430760	ILRONMBCAIDEQP-UHFFFAOYSA-N	298.770	4.376	30	50	CIEA	
Cc1ccc2[nH]c3c(c2c1)CC/C(=C/c1ccco1)C3=O	4498773	GYVFRUAGBQYKTN-BENRWUELSA-N	277.323	4.282	30	50	CIEA	
CCCCCCCCNC(=O)c1ccccc1Cl	2057625	WGRXJVIEUFBCJX-UHFFFAOYSA-N	267.800	4.430	30	50	CIEA	
CC1(C)OB(/C=C/c2ccccc2C(F)(F)F)OC1(C)C	169747143	AIZXRYDBPGYTGI-MDZDMXLPSA-N	298.113	4.350	30	50	CIEA	
Cc1ccc(-c2cccc(CC(C)(C)C#N)c2)c(CO)c1	596641982	MXKAVFVPKZURFE-UHFFFAOYSA-N	279.383	4.247	30	50	CIEA	
CCCSc1ccccc1C(=O)Nc1ccccc1C#N	6701300	UDWBREXAMVVHDN-UHFFFAOYSA-N	296.395	4.313	30	50	CIEA	
Oc1ccc(Br)cc1/C=N/c1ccccc1F	100415	XFARSEXTBJQNRF-LZYBPNLTSA-N	294.123	4.044	30	50	CIEA	
C=C(C)COc1ccc2c(CCCC)cc(=O)oc2c1	2824278	AUIYZNKSKZVTIL-UHFFFAOYSA-N	272.344	4.091	30	50	CIEA	biogenic
Oc1ccccc1C=Nc1ccc(Cl)cc1Cl	254400457	NHPGNCXLFDEGAR-UHFFFAOYSA-N	266.127	4.450	30	50	CIEA	
C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O	13382977	GKVOVXWEBSQJPA-ZIAGYGMSSA-N	258.361	4.422	30	50	CIEA	in-vitro
CCc1cccc(CC)c1NC(=O)Oc1ccc(C#N)cc1	398249	WHFHGYWZHCDISN-UHFFFAOYSA-N	294.354	4.294	30	50	CIEA	
O/C(=N\C1CCCCC1)N1CC=C(c2ccccc2)CC1	608906	PEXJPSKOAWAJAQ-UHFFFAOYSA-N	284.403	4.022	30	50	CIEA	
C=CCNCCCCOc1cc(C)cc(C(C)C)c1	3000945	RGGLSGVICXIANX-UHFFFAOYSA-N	261.409	4.053	30	50	CIEA	
CC1(C)OB(Cc2cccc3ccccc23)OC1(C)C	169747316	VYMBZQMGIGIALJ-UHFFFAOYSA-N	268.165	4.014	30	50	CIEA	in-vitro
CC1(C)OB(c2cccc(C3CCCCC3)c2)OC1(C)C	197890352	RPUXIYTWTRVJSP-UHFFFAOYSA-N	286.224	4.034	30	50	CIEA	
N#Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1	46049	OYJKUFGBFGDLQD-UHFFFAOYSA-N	298.345	4.478	30	50	CIEA	
C=CCC(CC=C)(NC(=O)c1ccccc1)c1ccccc1	1001775	LKJCXGDCVGYANR-UHFFFAOYSA-N	291.394	4.464	30	50	CIEA	
N#C[C@@H](Nc1ccc(F)c(Cl)c1)c1cccs1	4106576	IZZSFTVEYLBJQZ-LLVKDONJSA-N	266.728	4.217	30	50	CIEA	
O=C1C=C(Nc2ccc(Cl)cc2)C[C@@H](c2ccco2)C1	18106286	DIEZPUQWGLSRSX-LLVKDONJSA-N	287.746	4.376	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N[C@@H](C)c1ccccc1)C2	100259808	VLPXYKQCRKJVMZ-IYJAJMOOSA-N	283.415	4.246	30	50	CIEA	
C=CCn1c2ccccc2n2cc(-c3ccccc3)nc12	184128	SSXFTSIOKPEQLA-UHFFFAOYSA-N	273.339	4.142	30	50	CIEA	biogenic,in-vitro
COc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1	287658	ZKGDHADDXRBATK-HNNXBMFYSA-N	293.366	4.138	30	50	CIEA	
C=CCN(CC=C)CCOc1ccc(-c2ccccc2)cc1	20272719	WGNYBRSOXNYLTO-UHFFFAOYSA-N	293.410	4.406	30	50	CIEA	
C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CCCCC1	426628145	FLUXHMVILKZXKZ-HNNXBMFYSA-N	291.398	4.167	30	50	CIEA	
C=C1C[C@@]2(CC)CCCN3CC[C@@H]4c5ccccc5N1[C@H]4[C@H]32	936069036	NZYGLFJBQFPUIE-RSPOEFSDSA-N	294.442	4.141	30	50	CIEA	
C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccco2)c1	172004	BQEWSQWZQNUSSF-UHFFFAOYSA-N	298.386	4.047	30	50	CIEA	
Cc1ccc(S(=O)(=O)OCCCC2CCCCC2)cc1	39348798	WFAKDKBXWKWWDM-UHFFFAOYSA-N	296.432	4.061	30	50	CIEA	
O=[N+]([O-])c1ccccc1S/N=C/C(Cl)(Cl)Cl	95857862	FBQZLKZYHRLNEW-LFYBBSHMSA-N	299.566	4.043	30	50	CIEA	
c1ccc([C@H]2C3C[C@@H]4O[C@@H]4CC2[C@H]3c2ccccc2)cc1	254839622	CLXVCBHWGSWFEI-GOOQDJEWSA-N	276.379	4.361	30	50	CIEA	
CC/C(=N\N=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1	4589998	LKXNALRUDYMXNR-XPWSMXQVSA-N	296.370	4.111	30	50	CIEA	
N#Cc1c(-c2ccc(Cl)cc2)cc(C2CC2)c(C#N)c1N	434211	LKGHMHUQQHKAGC-UHFFFAOYSA-N	293.757	4.210	30	50	CIEA	
C[Si](C)(C)C#Cc1ccc(C#Cc2ccc(O)cc2)cc1	169982932	OIHVPFCDJGGINA-UHFFFAOYSA-N	290.438	4.021	30	50	CIEA	
Cc1noc(C)c1C(C)(C)/N=C(/O)c1cccc2c1CCC2	329277791	LUILHKGULMOTDV-UHFFFAOYSA-N	298.386	4.020	30	50	CIEA	
Cc1noc(C)c1C(C)(C)/C(O)=N/[C@H]1CC12CCCCC2	330268394	IPPXHMANFNEKOM-ZDUSSCGKSA-N	290.407	4.248	30	50	CIEA	
CC(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1	94551	ZOEAKFKAMYYVRC-WOJGMQOQSA-N	267.328	4.259	30	50	CIEA	
CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O	1531764	IRSFLDGTOHBADP-UHFFFAOYSA-N	294.391	4.313	30	50	CIEA	aggregator,biogenic,in-vitro
Cc1ccc(NC(=O)ON=C2CCCCC2)cc1C	4776557	JWUNIFMWWYOWCK-UHFFFAOYSA-N	260.337	4.172	30	50	CIEA	
S/C(=N\c1ccccc1)Nc1ccccc1Cl	8553057	GJXBIVMCTDXUKR-UHFFFAOYSA-N	262.765	4.369	30	50	CIEA	
Fc1cc(-c2ccncc2)ccc1/C=N/OCCC1CC1	1875263886	WQBRAMDALJBIJM-UDWIEESQSA-N	284.334	4.038	30	50	CIEA	
N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccc(F)c1	1397616	HKJBOFYTRYWKQQ-CYBMUJFWSA-N	287.721	4.359	30	50	CIEA	
C=C(C)COc1cccc(NC(=O)c2ccccc2C)c1	9823700	XEWXDFIFPHXOPB-UHFFFAOYSA-N	281.355	4.202	30	50	CIEA	
Fc1cccc(C(F)(F)F)c1OCCC(F)(F)F	169725627	MQSANCHZQURZMC-UHFFFAOYSA-N	276.151	4.176	30	50	CIEA	
COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1Cl	4089516	WLRSTPKKDWJBHV-KRXBUXKQSA-N	290.721	4.384	30	50	CIEA	
Cc1ccc(/N=C/c2ccccc2O)c(Br)c1	17060219	BBAWSCZELJHBAJ-CXUHLZMHSA-N	290.160	4.214	30	50	CIEA	
Fc1ccc(C=Nc2ccc(Br)cc2)cc1	254901689	KGJDVCSCEDMUTG-UHFFFAOYSA-N	278.124	4.339	30	50	CIEA	
C=C(C)C[C@@H](C)C(=O)Nc1c(C)[nH]c2ccccc12	585126701	GNMLJTQLWMPXCE-LLVKDONJSA-N	256.349	4.017	30	50	CIEA	
Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1	449038	HIMRHHUFDINURS-ZHACJKMWSA-N	271.747	4.457	30	50	CIEA	
CCOC(=O)C[C@H](c1ccccc1)[C@H](C#N)c1ccccc1	1724396	AWLJBWCYUQTEIF-QZTJIDSGSA-N	293.366	4.031	30	50	CIEA	
CC[C@H](C)/C=N/OC(=O)Nc1cccc(C(F)(F)F)c1	8197458	WUIGTLLCACQOSD-PCYPHTAMSA-N	288.269	4.286	30	50	CIEA	
Oc1ccc(/C=N/c2ccc(C(F)(F)F)cc2)cc1	15772257	ZYLRZWHKMANDFJ-GIJQJNRQSA-N	265.234	4.162	30	50	CIEA	
CCCC(=O)C1=C(Nc2ccccc2C)CC(C)(C)CC1=O	287275	NQFQYQILPWAULL-UHFFFAOYSA-N	299.414	4.419	30	50	CIEA	
CN(C)c1cccc(C(=O)/C=C\c2ccccc2Cl)c1	4531835	WSAWPBXJOMXBMW-KHPPLWFESA-N	285.774	4.302	30	50	CIEA	
COc1ccccc1/C=C/C(=O)C12CC3CC(CC(C3)C1)C2	4811390	RZUNATHRCLHKNV-VOTSOKGWSA-N	296.410	4.494	30	50	CIEA	
CC(=O)c1ccc(NC2=C(Cl)C(=O)CC(C)(C)C2)cc1	5186822	BCLWWZUUOCXQOO-UHFFFAOYSA-N	291.778	4.141	30	50	CIEA	
CCCCCCCCCN1C(=O)c2ccccc2C1=O	3017744	PAHBXRHZXQZIBT-UHFFFAOYSA-N	273.376	4.033	30	50	CIEA	
CCc1ccc(NC2=CC(=O)C[C@H](c3ccco3)C2)cc1	6870993	RJWVFJFBDGXFOS-CQSZACIVSA-N	281.355	4.285	30	50	CIEA	
C=C1C[C@H](OC(=O)CC)C(C)(C)CC2=C(C)CC[C@@H]12	281212	ZTVLMYQGDKIJBJ-ZFWWWQNUSA-N	262.393	4.411	30	50	CIEA	biogenic
O=C(/C=C\Nc1ccccc1O)c1ccc2ccccc2c1	5067133	ZEKSASIGDNUASK-QXMHVHEDSA-N	289.334	4.354	30	50	CIEA	
C/C(=N\Nc1cccc2cccnc12)c1ccc(F)cc1	5621284	WKFQKCUWKRFNBW-UDWIEESQSA-N	279.318	4.210	30	50	CIEA	
Cc1ccc(N/C=C/C(=O)c2ccc(C)cc2)cc1	17837299	ZFFBSDUCRQSNGQ-VAWYXSNFSA-N	251.329	4.112	30	50	CIEA	aggregator
O/N=C(\c1ccc(Cl)cc1)c1cc2ccccc2o1	100447702	ZEOAOTRMQPJDQG-BMRADRMJSA-N	271.703	4.313	30	50	CIEA	
CCCCCCCCCCCCP(=O)(O)O	1600143	SVMUEEINWGBIPD-UHFFFAOYSA-N	250.319	4.085	30	50	CIEA	in-vivo
O=C(/C=C/C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1	1745639	KPBBTVNQTLCPTB-KBXRYBNXSA-N	279.295	4.047	30	50	CIEA	
C=C(Br)Cn1c(CCCC)nc2ccccc21	2333182	SXFJKUCNGXQRJM-UHFFFAOYSA-N	293.208	4.288	30	50	CIEA	
CCC[C@H](Sc1ccccc1)C1=C(O)CCC1=O	101082234	MIHDARXDBVFOPK-AWEZNQCLSA-N	262.374	4.122	30	50	CIEA	
C/C(=N\Nc1cccc2cccnc12)c1ccccc1	4955652	QHSOHHRYEKFWIK-CPNJWEJPSA-N	261.328	4.071	30	50	CIEA	
Cc1cc(C)c(C#N)c(Nc2cccc(Cl)c2C)n1	859439	JKLCSLYHMFWILR-UHFFFAOYSA-N	271.751	4.276	30	50	CIEA	
C=CCSc1ccccc1C(=O)Nc1ccc(OC)cc1	6745755	ILHVLHYQTFCCOQ-UHFFFAOYSA-N	299.395	4.226	30	50	CIEA	
N#Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1	451914	KXADYDQOYDHDMD-UHFFFAOYSA-N	291.137	4.117	30	50	CIEA	
Cc1ccc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)c1	4252518	RUEZDYKXSCQWCS-WEVVVXLNSA-N	272.731	4.250	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2ccccc2CC)cc1	4869374	WUTCGXNTXIOGNL-UHFFFAOYSA-N	281.355	4.066	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1	8073542	ZCGXSLRYPFFGRO-UHFFFAOYSA-N	295.382	4.429	30	50	CIEA	
O=C1Cc2ccccc2C2=C1c1ccccc1SCC2	399018	QZPIWXCUPZJCCA-UHFFFAOYSA-N	278.376	4.218	30	50	CIEA	
Cc1cc(-c2nc(C(C)C)ccc2C#N)ccc1F	1241278095	WBOKDCGTSUQGJO-UHFFFAOYSA-N	254.308	4.191	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1cccc(Cl)c1Cl	395474	PKKIOOZATBBNHH-UHFFFAOYSA-N	285.174	4.199	30	50	CIEA	
N#C[C@@H](c1ccccc1)c1ccc([C@@H](O)c2ccccc2)cc1	3133315	PNIWDAPCEDFZST-SFTDATJTSA-N	299.373	4.424	30	50	CIEA	
N#Cc1cn(Cc2ccccc2Cl)c2ccccc12	305493	FBYAJHFOHDANPJ-UHFFFAOYSA-N	266.731	4.215	30	50	CIEA	
Cc1cc(/N=C/c2ccccc2O)ccc1Br	2163606	SBMMWOIEDMKTBP-CXUHLZMHSA-N	290.160	4.214	30	50	CIEA	
COc1ccccc1/C=C/C(=O)c1ccc(Cl)cc1	4773025	DUTKEQBTMRWRAC-DHZHZOJOSA-N	272.731	4.245	30	50	CIEA	
Cc1cc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)no1	4724410	ZNNZMMAPRUIHJV-PLNGDYQASA-N	297.141	4.098	30	50	CIEA	aggregator
CC(C)Sc1ccccc1C(=O)Nc1ccccc1C#N	16625537	CFSSMSBZFVXSMT-UHFFFAOYSA-N	296.395	4.311	30	50	CIEA	
CN1/C(=C\C(=O)c2ccccc2)c2ccccc2CC1(C)C	32109458	HMXZVNOTUQZVFJ-AQTBWJFISA-N	291.394	4.177	30	50	CIEA	biogenic
COc1cnc(N=C(O)CC2(C)CCCCC2)s1	328591537	XLMTZFDHXBNSCH-UHFFFAOYSA-N	268.382	4.100	30	50	CIEA	
N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccco1	468450	MAZYZLVGXMJZLR-UHFFFAOYSA-N	299.717	4.072	30	50	CIEA	
CCC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1	4656575	RLZIEKLIAFOACU-VKAVYKQESA-N	283.331	4.211	30	50	CIEA	
C=CCNCc1ccc(-c2cccc(Cl)c2C)o1	4942923	YBQGBRNOZCYMDO-UHFFFAOYSA-N	261.752	4.184	30	50	CIEA	
N#Cc1cc(C(=O)c2ccccc2)n2ccc3ccccc3c12	338552	GFIVCLWPBANGQF-UHFFFAOYSA-N	296.329	4.195	30	50	CIEA	
CCCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C	2187792	WJSMUMZJDISDJP-UHFFFAOYSA-N	293.407	4.351	30	50	CIEA	biogenic
Cc1ccc(C)c(N=Cc2ccc(N(C)C)cc2)c1	254746662	HUDPQCPTZRDIKE-UHFFFAOYSA-N	252.361	4.120	30	50	CIEA	
C=CCc1ccccc1OCc1nc2ccccc2n1CC	6753150	NTQVVNTYBANVKU-UHFFFAOYSA-N	292.382	4.364	30	50	CIEA	
O/N=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1	18251275	GZNVPUHWMITUTQ-CAOOACKPSA-N	296.153	4.381	30	50	CIEA	
CC1(C)OB(C23CC4CC(CC(C4)C2)C3)OC1(C)C	1772769299	YRNLZLCMVODAQE-UHFFFAOYSA-N	262.202	4.049	30	50	CIEA	
Oc1ccc(/C=N/c2ccc3ccccc3c2)c(O)c1	100461521	HNJMUNLPLGCOQZ-WOJGMQOQSA-N	263.296	4.002	30	50	CIEA	
N#Cc1cccc(N[C@@H](C[C@@H]2CCOC2)c2ccccc2)c1	584908573	CHFCLQPFUOKNLZ-LPHOPBHVSA-N	292.382	4.138	30	50	CIEA	
CCc1ccc(NC2=CC(=O)C[C@@H](c3ccco3)C2)cc1	6870990	RJWVFJFBDGXFOS-AWEZNQCLSA-N	281.355	4.285	30	50	CIEA	
COc1cc(/N=C/c2ccc(F)cc2)c(OC)cc1Cl	86040468	FNROYMSFJVMEMM-GIJQJNRQSA-N	293.725	4.247	30	50	CIEA	
CC1(C)OC(=CC=Nc2ccc(Cl)cc2)OC1(C)C	254287108	JHLMJDYXOXCYRG-UHFFFAOYSA-N	279.767	4.488	30	50	CIEA	
Cc1cccc(Cl)c1NC(=O)Nc1cccc(C#N)c1	397991	LXNNXKSBNNKNQN-UHFFFAOYSA-N	285.734	4.164	30	50	CIEA	
CCCCCCCc1cc(=O)c2ccccc2n1C	70454095	HCUSLQJBGQJQCB-UHFFFAOYSA-N	257.377	4.051	30	50	CIEA	biogenic,in-vitro
C=C(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1	170175078	NGEPDYSRKLLXMJ-UHFFFAOYSA-N	298.113	4.350	30	50	CIEA	
Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)c(C)c1	19608506	SRBKBMURYCNDFP-UHFFFAOYSA-N	291.398	4.088	30	50	CIEA	
[N-]=[N+]=Nc1ccc(F)c(-c2ccc(C(=O)O)s2)c1	725260990	DHKLYWUCJKYXLB-UHFFFAOYSA-N	263.253	4.194	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N[C@H](C)c1ccccc1)C2	100259812	VLPXYKQCRKJVMZ-ACWOFJMJSA-N	283.415	4.246	30	50	CIEA	
COCc1ccc(-c2ccc3c(CC#N)c[nH]c3c2)cc1F	2325869441	NVFIXHAQJDEWQI-UHFFFAOYSA-N	294.329	4.186	30	50	CIEA	
C=C(C)COc1cc2oc(=O)cc(CCC)c2cc1Cl	302066	NPESBAKCCKIYCR-UHFFFAOYSA-N	292.762	4.354	30	50	CIEA	
C=CCc1cccc(C)c1OCCCCNCCCC	3003650	RMRHZJBSBVKMEB-UHFFFAOYSA-N	275.436	4.272	30	50	CIEA	
Cc1cc(C)c(C#N)c(SCCC(F)=C(F)F)n1	4051521	GVHFQFRJNSVQFL-UHFFFAOYSA-N	272.295	4.130	30	50	CIEA	
CCOc1ccc(/C=C2/CCc3ccccc3C2=O)cc1	12368665	DYGMQSSRLXYBCP-SSZFMOIBSA-N	278.351	4.298	30	50	CIEA	
CCCSc1nsc(SCCC)c1C#N	2844725	URPCQPQAIIEQCL-UHFFFAOYSA-N	258.437	4.019	30	50	CIEA	
Brc1ccc(/N=C/c2cccs2)cc1	17109960	SMGZHXZRKPSNHB-MDWZMJQESA-N	266.163	4.261	30	50	CIEA	
CCCCCCCCCCCCCCNC(N)=O	59895059	IPOBMWQSKXACEW-UHFFFAOYSA-N	256.434	4.356	30	50	CIEA	
FC(F)(F)c1cnc(N/N=C/c2ccccc2)c(Cl)c1	5278527	ZMLUSNKADQBTFL-FBCYGCLPSA-N	299.683	4.200	30	50	CIEA	
Cc1ccc(Cl)cc1N=Cc1ccc(N(C)C)cc1	254815095	CIJBINJIBVZCPA-UHFFFAOYSA-N	272.779	4.465	30	50	CIEA	
C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@]2(C)C1=O	257358752	WEFXSWSNKPLMFM-JNMNEPPASA-N	296.410	4.030	30	50	CIEA	
N#Cc1c(N)oc(-c2ccccc2)c1-c1ccccc1	50948	BPFMLOQVCKVCAT-UHFFFAOYSA-N	260.296	4.067	30	50	CIEA	in-vitro
Cc1nc2cc(-c3ccccc3C#N)ccc2s1	1242714080	BJPWUEBWTRMYLO-UHFFFAOYSA-N	250.326	4.143	30	50	CIEA	
Cc1cccc(Cl)c1/N=C/c1ccccc1[N+](=O)[O-]	2171574	QGCICTDVUSIOSK-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccccc1O	4663504	VVGADHJKULFKBN-ZHACJKMWSA-N	287.746	4.244	30	50	CIEA	
Cc1[nH]c(S[C@H]2CC[C@H](C#N)C2)nc1Cc1ccccc1	253432493	KRFDJBUGGVTFIT-GJZGRUSLSA-N	297.427	4.093	30	50	CIEA	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccco1	5263547	ARZJAZCGFQCBNX-VMPITWQZSA-N	266.218	4.195	30	50	CIEA	
Cc1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1Cl	151593	VWWMVKHFOBDJJP-UHFFFAOYSA-N	285.734	4.164	30	50	CIEA	
C=C(C)[C@@H]1CC=C(CN2CCN(c3ccccc3)CC2)CC1	1229227	MOKRMRFQHJXPRV-LJQANCHMSA-N	296.458	4.111	30	50	CIEA	
N#Cc1ccc(-c2ccc(C#N)c(Cl)c2)cc1Cl	85471764	TWDXKOQPECRHJO-UHFFFAOYSA-N	273.122	4.404	30	50	CIEA	in-vitro
CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccco1)C2	100128210	LEKOIERNBNTVCP-LBPRGKRZSA-N	292.338	4.198	30	50	CIEA	
CC(C)c1nc(C(=O)/C=C/c2ccc(F)cc2)cs1	170598568	CLQYJLYNCAOJQM-VMPITWQZSA-N	275.348	4.302	30	50	CIEA	
Oc1ccccc1/C=N/c1ccc(Cl)c(Cl)c1	13469961	VWMZWOFWWGXAIA-LZYBPNLTSA-N	266.127	4.450	30	50	CIEA	
Cc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1	1390988	JZXKRPQOYAKGJG-UHFFFAOYSA-N	287.322	4.116	30	50	CIEA	
Oc1ccccc1/C=N/c1ccccc1C(F)(F)F	100299077	LJQRZTLANHGFKY-GIJQJNRQSA-N	265.234	4.162	30	50	CIEA	
CC1(C)OB([C@@H]2C[C@@H]2C2CCCCC2)OC1(C)C	1775956466	DYVCJWOYPUWVFB-CHWSQXEVSA-N	250.191	4.049	30	50	CIEA	
COc1ccc(C2=CC(=O)C[C@@H](c3ccccc3)C2)cc1	397468	MMVJJVYMEZCERX-INIZCTEOSA-N	278.351	4.225	30	50	CIEA	
Cc1cccc(NC(=O)ON=C2CCCCC2)c1C	4775222	QUXNBIQNOVZYJQ-UHFFFAOYSA-N	260.337	4.172	30	50	CIEA	
N#C[C@@H](c1ccccc1)c1ncc(Cl)cc1Cl	15781989	YNFBQANDJCQODQ-NSHDSACASA-N	263.127	4.044	30	50	CIEA	
CN(C)/C=N/c1ccc2nc3c(cc2c1)[nH]c1ccccc13	18021699	SQHHJMPTQRVEFP-YBFXNURJSA-N	288.354	4.091	30	50	CIEA	
CCCCCCC[C@H](NCCCCCC)C(=O)OCC	97973045	QTMQGGDHFLSCJM-INIZCTEOSA-N	285.472	4.449	30	50	CIEA	
CCSc1nc(C2CC2)cc(-c2ccco2)c1C#N	67463	XOPSNCJTERRGQF-UHFFFAOYSA-N	270.357	4.203	30	50	CIEA	
N#C[C@H](c1ccccc1)C1CCN(Cc2ccccc2)CC1	4128093	MHFBISFDLRWTLQ-HXUWFJFHSA-N	290.410	4.206	30	50	CIEA	
C=C(C)CN(CC)Cc1c[nH]nc1-c1ccc(C)c(C)c1	12446013	NENUPINWKKGXJW-UHFFFAOYSA-N	283.419	4.092	30	50	CIEA	
C[C@]12CCC[C@@H]1[C@@H]1CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@H]1CC2	257345529	ADQAIISRSVBSFL-FYYIFSQDSA-N	288.431	4.120	30	50	CIEA	
C=CC[C@H]1CC=C[C@H](CCCC)N1C(=O)c1cnccc1C	1506403043	MOABFBZFQVFOHI-IRXDYDNUSA-N	298.430	4.296	30	50	CIEA	
Clc1ccc(/C=N/N=C/c2ccc(Cl)cc2)cc1	1587653	FDHFFSOZYINJQR-BEQMOXJMSA-N	277.154	4.446	30	50	CIEA	
C=C[C@]1(O)CCCC[C@@H]1C1=C[C@H]2[C@@H](C[C@H]1C)C2(C)C	43762895	BNVFREOZKSZWTA-PVWIJFIWSA-N	260.421	4.332	30	50	CIEA	
O=C1C=C[C@H]2C=C[C@H]1[C@@H]1[C@@H]2C2=C([C@H]3CC[C@H]2C3)C12CCCC2	101052067	WVHARIACSCLREL-BFJHCFABSA-N	292.422	4.460	30	50	CIEA	
C=CCn1c2ccccc2n2cc(-c3ccc(C)cc3)nc12	499287	VBVOGSMRCBBFSF-UHFFFAOYSA-N	287.366	4.450	30	50	CIEA	
CCN1/C(=C/C=C2/C=CC=CC2=O)C=Cc2ccccc21	137494066	MMXALWNYGLYUTB-CCMYLADUSA-N	275.351	4.045	30	50	CIEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@@H]12	141703648	UPFPBOLHKZHRQR-DUTNZQCHSA-N	299.414	4.382	30	50	CIEA	
COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1	3995689	AJVCMKSJFUVPNL-QPJJXVBHSA-N	296.410	4.494	30	50	CIEA	
C=C(C)COc1cccc(C(=O)Nc2ccccc2C)c1	6747673	OJRBMUSIPUZOIZ-UHFFFAOYSA-N	281.355	4.202	30	50	CIEA	
COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1	449057	PQMIZDYWZGNWAP-MDZDMXLPSA-N	287.746	4.157	30	50	CIEA	
C=C(C)Cn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S	4851418	GLSITHPKPLBGIG-UHFFFAOYSA-N	287.432	4.481	30	50	CIEA	
CC1(C)OB(C2=C[C@H]3CC[C@@]2(C)C3(C)C)OC1(C)C	228897311	OZZSCHNHDHORBM-BDJLRTHQSA-N	262.202	4.000	30	50	CIEA	
CC(=O)/C=C/c1ccc2c(c1)[C@@H](C)CC(C)(C)N2C	253495825	RLFVJEAHFAKETJ-SYTKJHMZSA-N	257.377	4.011	30	50	CIEA	
O=[N+]([O-])c1cccc(C=Nc2cccc3ccccc23)c1	254705954	JUXJDDYMZYDNJW-UHFFFAOYSA-N	276.295	4.499	30	50	CIEA	
CCC[C@H]1CCC(c2ccc(OCC)cc2)=CC1=O	297511	ROVBUEKBXZGKHZ-AWEZNQCLSA-N	258.361	4.248	30	50	CIEA	
CN1[C@H](c2ccccc2)CC(=NO)C[C@@H]1c1ccccc1	440718	PBJCHMDKVHLZPM-HDICACEKSA-N	280.371	4.025	30	50	CIEA	in-vitro
N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1	1397606	QTCHNDSFYWTGMN-CYBMUJFWSA-N	287.721	4.359	30	50	CIEA	
Cc1nc(SCCOc2ccccc2)c(C#N)c(C)c1C	13282893	IXNFZPOTYMFMFZ-UHFFFAOYSA-N	298.411	4.050	30	50	CIEA	
N#C[C@H](c1ccccc1)c1ccc([C@@H](O)c2ccccc2)cc1	3133314	PNIWDAPCEDFZST-RTWAWAEBSA-N	299.373	4.424	30	50	CIEA	
CCCCCCCC[C@@H](C(=O)OCC)N1CCCCC1	97973047	ASWQFWVKZZKGHH-INIZCTEOSA-N	283.456	4.155	30	50	CIEA	
CCN(CC)c1ccc(/C=N/c2ccccc2)cc1	271109	KJRGIOPHVAQPFA-NBVRZTHBSA-N	252.361	4.283	30	50	CIEA	
C[C@](O)(C#Cc1ccccc1)c1ccc2ccccc2c1	4951304	PLHNZUUAZILOLP-FQEVSTJZSA-N	272.347	4.099	30	50	CIEA	
C=CCOc1ccccc1CNC12CC3CC(CC(C3)C1)C2	5068845	PLRDRAULXKLXLP-UHFFFAOYSA-N	297.442	4.310	30	50	CIEA	
CC[C@H](C)N(Cc1ccc(C#N)cc1)C1CCCC1	55325117	PKURFUSOFHEYHM-AWEZNQCLSA-N	256.393	4.101	30	50	CIEA	
CCc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1	4956079	CACQHSYTJLXCBJ-DHZHZOJOSA-N	281.311	4.053	30	50	CIEA	
CC1(C)CC(=O)C=C(Nc2nc(-c3ccccc3)cs2)C1	4976924	CCOLXXYFZUTMHG-UHFFFAOYSA-N	298.411	4.495	30	50	CIEA	
CC[C@@H](C)[C@@](C#N)(CCN1CCCCC1)c1ccccc1	5922708	JHWFWJSHRYEDOF-MJGOQNOKSA-N	284.447	4.370	30	50	CIEA	
CC(C)(C)/N=C(/S)Nc1cccc(C(F)(F)F)c1	13684875	CKGKBGDOTXJTGG-UHFFFAOYSA-N	276.327	4.202	30	50	CIEA	
FC(F)Oc1cc(C(F)(F)F)ccc1C(F)(F)F	263624287	OZNKNPUZWWQAFV-UHFFFAOYSA-N	280.114	4.326	30	50	CIEA	
CN(C)c1ccc(-c2ccc(C3(C#N)CCCC3)cc2)cn1	426723817	DANJBBPEPKTDBJ-UHFFFAOYSA-N	291.398	4.150	30	50	CIEA	
CC1(C)CC=C(C(=O)NC(C)(C)c2cccc(C#N)c2)CC1	597946832	VGSRZOQKYCDZQP-UHFFFAOYSA-N	296.414	4.046	30	50	CIEA	
O=C1CCCC2=C1[C@H](c1ccccc1)Nc1ccccc1N2	106529	GKXJWNAWTABZBA-IBGZPJMESA-N	290.366	4.272	30	50	CIEA	
C=C(C)Cn1c(-c2ccc(OC)cc2)nc2ccccc21	552811	LGDGDFSCRBKMNA-UHFFFAOYSA-N	278.355	4.288	30	50	CIEA	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1	100034082	KPZGIZUDIQQRIK-LZYBPNLTSA-N	266.127	4.450	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)cn1	5091773	UHEPJZFUSCZKRZ-FMIVXFBMSA-N	286.762	4.242	30	50	CIEA	
CCCCCCCCc1nnc(NC(=O)CCC)s1	2848657	WXZIBHFJRXRLEB-UHFFFAOYSA-N	283.441	4.180	30	50	CIEA	
C=CCC(C)(C)CN1CCC[C@H]1c1c(C)noc1C	67820578	ARSJQVZLABUQGI-AWEZNQCLSA-N	262.397	4.031	30	50	CIEA	
CC(C)N(CC[C@@H](C#N)c1ccccc1Cl)C(C)C	39254052	ORSSVOYOHRFPIV-AWEZNQCLSA-N	278.827	4.456	30	50	CIEA	
FC1(F)C(Cl)=C(Cl)C(F)(F)C(F)(F)C1(F)F	95707773	BICOGOBTBGYGFA-UHFFFAOYSA-N	294.956	4.230	30	50	CIEA	
O=C(/C=C/C=C(Cl)Cl)c1ccc(Cl)cc1	294820	PZOWKTRTIXIKPF-OWOJBTEDSA-N	261.535	4.398	30	50	CIEA	
N#Cc1c(-c2ccc(Cl)c(Cl)c2)csc1N	2584879	CXXWMPXGROYWLT-UHFFFAOYSA-N	269.156	4.176	30	50	CIEA	
C=C1C[C@@H](OC(=O)CC)C(C)(C)CC2=C(C)CC[C@H]12	281210	ZTVLMYQGDKIJBJ-UKRRQHHQSA-N	262.393	4.411	30	50	CIEA	biogenic
Cc1nc2cc(N=Cc3ccccc3O)ccc2s1	257346497	LQQMJKWUGOYNKX-UHFFFAOYSA-N	268.341	4.061	30	50	CIEA	
N#Cc1ccc(Sc2ccccc2)c(Br)c1	147531775	GIPMPNIPLABNTO-UHFFFAOYSA-N	290.185	4.472	30	50	CIEA	
C(=N/N=C(c1ccccc1)c1ccccc1)\c1ccco1	45320	DZOCEGZZBXFLHH-XMHGGMMESA-N	274.323	4.151	30	50	CIEA	
COc1ccccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1	8830232	KWCKRCWVFQQXOI-HNNXBMFYSA-N	293.366	4.138	30	50	CIEA	
C=CCn1c2ccc(C)cc2c2nc3ccccc3nc21	205543	MMEOKGJGNXIHIN-UHFFFAOYSA-N	273.339	4.232	30	50	CIEA	
CC1(C)[C@H]2CC[C@H](C2)[C@@H]1CB1OC(C)(C)C(C)(C)O1	169745967	GUIVFDQUMQHBCG-AGIUHOORSA-N	264.218	4.151	30	50	CIEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1	6633745	HGQUTJXFBWOUHB-LFYBBSHMSA-N	266.340	4.412	30	50	CIEA	in-vitro
C=C(C)COc1ccccc1NC(=O)c1ccccc1F	9822933	KTAHASXVCJFNNJ-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
O=C(O)c1cccc(/N=C/c2ccc(Cl)cc2Cl)c1	484972	FYKYJJPOXXPSCD-CAOOACKPSA-N	294.137	4.442	30	50	CIEA	
CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1	61315	NEDIAEKHSBGMMT-WOJGMQOQSA-N	287.746	4.267	30	50	CIEA	
C(=N/c1ccc(-c2ccccn2)cc1)\c1ccccc1	2173525	CKWZNACDFKNSMJ-XSFVSMFZSA-N	258.324	4.499	30	50	CIEA	
Cc1ccc(N=C(O)COc2ccc3ocnc3c2)c(C)c1	328593897	XFIHBNNSKLARQQ-UHFFFAOYSA-N	296.326	4.112	30	50	CIEA	
N#Cc1c(-c2ccccc2)cc(C(F)(F)F)[nH]c1=S	4656454	BOIILEUOUBUAHB-UHFFFAOYSA-N	280.274	4.302	30	50	CIEA	
C=C(C)COc1ccc(NC(=O)c2cccc(F)c2)cc1	12137910	QLCXEMGQCPRPAG-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
Cc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1C	619305	CSVDRGVTOIJVJP-UHFFFAOYSA-N	273.339	4.028	30	50	CIEA	
C#C[C@H](OC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)/C(C)=C/CC	63772286	YUGWDVYLFSETPE-FQKMVKHXSA-N	274.404	4.126	30	50	CIEA	in-vitro
Cc1sc(C#C[Si](C)(C)C)cc1Br	195952411	BKNPKUYRQKDFME-UHFFFAOYSA-N	273.271	4.048	30	50	CIEA	
N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1	1397561	MLVQTZJXXMILIV-AWEZNQCLSA-N	269.731	4.220	30	50	CIEA	
O=C(/C=C/c1ccc(Br)cc1)c1ccccc1	4087479	JFARWEWTPMAQHW-DHZHZOJOSA-N	287.156	4.345	30	50	CIEA	
Cc1cccc(/N=C(\O)CCN2CCc3ccccc3C2)c1	82138136	SORZBGVKXOEHNN-UHFFFAOYSA-N	294.398	4.031	30	50	CIEA	
Cc1ccc(Cl)cc1N/C=C/C(=O)c1ccccc1	276610	FIXMPRDADRBZOU-MDZDMXLPSA-N	271.747	4.457	30	50	CIEA	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cccnc3)o2)cc1	334162581	AYCYQXZHVAAPQP-WOJGMQOQSA-N	293.282	4.000	30	50	CIEA	
Cc1nc(SCCc2ccccc2)c(C#N)c(C)c1C	377379	PGQISVFBIGQXHK-UHFFFAOYSA-N	282.412	4.213	30	50	CIEA	
CC1(C)CCC(=O)C=C1Nc1ccc(F)c(Cl)c1	458848	UJTMRWGFAMDHQD-UHFFFAOYSA-N	267.731	4.164	30	50	CIEA	
C=CCc1cccc(Cl)c1OCCCNC1CCCC1	2844382	WKDWONNWWFLDQK-UHFFFAOYSA-N	293.838	4.370	30	50	CIEA	
Cc1cccc(Cl)c1NC(=O)Nc1ccc(C#N)cc1	398008	OHRWPZGZIUVARI-UHFFFAOYSA-N	285.734	4.164	30	50	CIEA	
C=C[C@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C	4027179	WNGKNBXEGIYGPF-UKPHBRMFSA-N	258.361	4.270	30	50	CIEA	biogenic
CN(C)c1cccc(C(=O)/C=C/c2ccccc2Cl)c1	19879203	WSAWPBXJOMXBMW-ZHACJKMWSA-N	285.774	4.302	30	50	CIEA	
N#Cc1c(F)cccc1[C@@H](C#N)c1c(F)cccc1Cl	1401256	GCNVAVXPDWBAFR-LLVKDONJSA-N	288.684	4.145	30	50	CIEA	
COc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl	2171438	IKPISNIZWXRNMY-CXUHLZMHSA-N	290.706	4.007	30	50	CIEA	
C=C(C)COc1c(C)cc(C)cc1/C=N/CCCC	2172045	IDRZLSJYGYAYGP-WOJGMQOQSA-N	259.393	4.477	30	50	CIEA	
C#CCSc1c(Cl)c(Cl)nc(Cl)c1Cl	3091481	MLEFWGHQMHZVGL-UHFFFAOYSA-N	286.998	4.421	30	50	CIEA	
Nc1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1	17007167	UHGQKIOLVVTZKX-JLHYYAGUSA-N	273.335	4.318	30	50	CIEA	
Cc1cc(C)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c(=O)[nH]1	8577592	YWQPLNUSTKUJNA-JXMROGBWSA-N	295.382	4.011	30	50	CIEA	
Cc1ccc(/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1	12358798	HEOCBCNFKCOKBX-IRELMECMSA-N	254.373	4.404	30	50	CIEA	in-man
Cc1ccc(C)c(-c2c(C#N)c(N)nc3c2CCCCC3)c1	19608510	QSOJMYVTHQOBJO-UHFFFAOYSA-N	291.398	4.088	30	50	CIEA	
CC1(C)OB([C@H]2CC23CCC(F)(F)CC3)OC1(C)C	1857780111	JTKLHWXHWKVOCE-JTQLQIEISA-N	272.144	4.048	30	50	CIEA	
C=CCN(C(=O)c1cccc(C(C)(C)C)n1)c1ccccc1	1875356877	XIMABCJLPXFBMF-UHFFFAOYSA-N	294.398	4.212	30	50	CIEA	
CCCC(=O)C1=C(N(C)c2ccccc2)CC(C)(C)CC1=O	287261	OAWORAZSMAEIBE-UHFFFAOYSA-N	299.414	4.135	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)NCc1ccc(F)cc1	4820003	CXZVCBBXCZBVQM-SDNWHVSQSA-N	283.346	4.010	30	50	CIEA	
O=C(/C=C/Nc1cccc2cccnc12)c1cccs1	5137749	NVIMGSCMTOBOFD-CSKARUKUSA-N	280.352	4.105	30	50	CIEA	
CC(/C=C/c1ccccc1F)=N\c1ccc(O)cc1	2325809508	CLZZPVOKWVYPLS-NXHWHKFRSA-N	255.292	4.337	30	50	CIEA	
N#Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1	618397	MMAOXYZEJODHOV-UHFFFAOYSA-N	298.345	4.478	30	50	CIEA	
CCCCCCCCCCCCOP(=O)(O)O	1673633	TVACALAUIQMRDF-UHFFFAOYSA-N	266.318	4.017	30	50	CIEA	biogenic,in-vivo
O=C(O/N=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1	2534662	ZWJOCLTUZYPQPA-RQZCQDPDSA-N	294.137	4.184	30	50	CIEA	
Nc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1	17022814	XWLPBVMEGRCVDG-RMKNXTFCSA-N	292.165	4.472	30	50	CIEA	
C=C[C@@](C)(CCC=C(C)C)OC(=O)c1ccccc1N	2029577	WHIJSULEEDNKPD-KRWDZBQOSA-N	273.376	4.117	30	50	CIEA	endogenous,in-man
C=C1[C@@H]2C[C@H]3[C@H](C(C)C)CC[C@]3(C)C[C@@H]2[C@@]1(C)CO	71786660	HPZZGUZZCLHEOD-FRMKIJSPSA-N	262.437	4.270	30	50	CIEA	
CCOC1CC(CSc2cccc(C#N)c2Cl)C1	920289948	ZFTVMYPHYWDXNL-UHFFFAOYSA-N	281.808	4.119	30	50	CIEA	
CN(C)c1ccc(/C=C/C=C/C(=O)c2ccccc2)cc1	1583097	LPBLXAAJRXCURS-JMFBPXTISA-N	277.367	4.205	30	50	CIEA	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1	4947520	OTEMIVSGEDWQNA-GZTJUZNOSA-N	295.298	4.177	30	50	CIEA	
Cc1cc(N=C(O)C[C@@H]2CCCC(O)=N2)c2ncccc2c1	329663804	QEDKRVLKDVWVOW-ZDUSSCGKSA-N	297.358	4.030	30	50	CIEA	
C=CCc1cc(C)ccc1OCCCN1CCC[C@H](C)C1	2822965	WEBNNNVPGDEYBB-KRWDZBQOSA-N	287.447	4.224	30	50	CIEA	
O=C(/C=C/c1ccccc1Cl)c1ccc(F)cc1	4262513	VXYSLQXVRKLSBO-JXMROGBWSA-N	260.695	4.375	30	50	CIEA	in-vitro
CCCCCCCCCC(=O)NCCc1ccccc1	100720120	XDDJYYVXLXUTSA-UHFFFAOYSA-N	275.436	4.486	30	50	CIEA	
N#Cc1ccccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1	1445984	HELDKPNFQKPLBD-INIZCTEOSA-N	288.350	4.001	30	50	CIEA	
CC1=NN([C@@H](C#N)c2ccc(Cl)c(Cl)c2)C(C)(C)C1	1422382	UUVMCIRCUAAPCO-ZDUSSCGKSA-N	296.201	4.418	30	50	CIEA	
Cc1cc(O)ccc1C(=O)/C=C/c1cccc2cnccc12	2325747758	LBBGGJVQWUUHDF-VMPITWQZSA-N	289.334	4.145	30	50	CIEA	
CCCCCCCCCOc1ccc(C#CC(=O)O)cc1	2066340	KATDYHPULPASCS-UHFFFAOYSA-N	288.387	4.252	30	50	CIEA	
CC(C)(C)c1ccc(Oc2ccc(C#N)cn2)cc1	4052217	BVYMQQNGBCMJTB-UHFFFAOYSA-N	252.317	4.043	30	50	CIEA	
CC(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1	142643	HMYHNKPPAPFSQM-UHFFFAOYSA-N	271.703	4.207	30	50	CIEA	
O=C(/C=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	4091591	QLTQCJDNKZWUPQ-XCVCLJGOSA-N	287.702	4.144	30	50	CIEA	
C=CCOc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1	5073026	DOFIKLGOTRBODE-LFYBBSHMSA-N	282.314	4.287	30	50	CIEA	
N#CCCCCNCc1ccc(Cl)c(C(F)(F)F)c1	170621170	NYRWYXVSCMAJOL-UHFFFAOYSA-N	290.716	4.142	30	50	CIEA	
N#Cc1c(-c2ccccc2)ccnc1Oc1ccccc1	1403519	RMHVGGRTGKIOQK-UHFFFAOYSA-N	272.307	4.413	30	50	CIEA	
CC(C)(C)OC(=O)n1cc(C(C)(C)C#N)c2ccccc21	5726668	JPUIQGPPVFDFJU-UHFFFAOYSA-N	284.359	4.226	30	50	CIEA	
CCn1ncc(/C=C/C(=O)c2ccc3ccccc3c2)c1C	6556018	MNUYTXZTQGZPCT-ZHACJKMWSA-N	290.366	4.261	30	50	CIEA	
C=C(C)COc1cccc(C(=O)Nc2cccc(F)c2)c1	6743251	FVAOFXMDDYZECF-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
C=C(C[Si](C)(C)C)[C@H](OC(C)=O)C1CCCCC1	169836182	QMSUQEFGFMJUKW-HNNXBMFYSA-N	268.473	4.393	30	50	CIEA	
CCc1cccc(C)c1NC(=O)Oc1ccc(C#N)cc1	397367	QNHZHFZRUJDPKO-UHFFFAOYSA-N	280.327	4.040	30	50	CIEA	
C=C(C)Cn1c(-c2cccs2)nc2ccccc21	194299	IBCLVEJEJYYAFA-UHFFFAOYSA-N	254.358	4.341	30	50	CIEA	
Cc1nc2c(c(-c3ccccc3)c1C#N)C(=O)CC(C)(C)C2	4006260	KVTGQLLPUJPPRM-UHFFFAOYSA-N	290.366	4.084	30	50	CIEA	
Fc1ccc(OCCC(F)(F)F)c(C(F)(F)F)c1	169725635	MISQSQHJEZTMAZ-UHFFFAOYSA-N	276.151	4.176	30	50	CIEA	
Cc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1	1857800348	FXGYGYGXNFOSDQ-UHFFFAOYSA-N	293.301	4.404	30	50	CIEA	
N#C[C@H](c1ccc(Cl)nn1)c1ccc(Cl)cc1Cl	169584	FAOVXZQPGCBKSJ-VIFPVBQESA-N	298.560	4.092	30	50	CIEA	
C=C[C@](C)(CCC=C(C)C)OC(=O)c1ccccc1N	1697404	WHIJSULEEDNKPD-QGZVFWFLSA-N	273.376	4.117	30	50	CIEA	endogenous,in-man
C=C[C@@]1(O)C=CCC[C@H]1C1=CC[C@@H]2[C@H]([C@@H]1C)C2(C)C	71786429	LFDCVCVCCMSVEU-JLPXDJIOSA-N	258.405	4.108	30	50	CIEA	
CN(C)c1cccc(-c2ccc3c(C#N)cccc3c2N)c1	95100024	XGQKLDDHNLZJRK-UHFFFAOYSA-N	287.366	4.027	30	50	CIEA	
C#CCOc1ccccc1NCc1ccc([C@H]2C[C@@H]2C)o1	170599590	YXWQXAXKPFPYLX-ZFWWWQNUSA-N	281.355	4.027	30	50	CIEA	
Fc1ccc(/C=N/c2ccc3ncccc3c2)cc1	484664	MTFCYMKHZZAOIQ-YBFXNURJSA-N	250.276	4.125	30	50	CIEA	
CSc1sc(C)cc1/C=N/Nc1ccccc1	4950795	KWHHROXHQOVCII-NTEUORMPSA-N	262.403	4.224	30	50	CIEA	
CCCCCCCCCCOc1ccc(C(=O)O)cn1	2383835	CDWAGGDIRSABGE-UHFFFAOYSA-N	279.380	4.299	30	50	CIEA	
Cc1ccccc1/N=C(\OC(C)C)c1ccccc1	5420426	FLYLKFVUBACPFM-ZCXUNETKSA-N	253.345	4.498	30	50	CIEA	
CN(C)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	4052468	WUXTYVHXWDGPIQ-LFYBBSHMSA-N	285.774	4.302	30	50	CIEA	
C=CCNCc1cc(Cl)c(OC(C)C)c(Cl)c1	4857740	ITMGLZYVVGTJDN-UHFFFAOYSA-N	274.191	4.056	30	50	CIEA	
CC(=O)/C=C/[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	229987892	SNUHZNCSBAQVJV-ZKQJHYCISA-N	278.436	4.125	30	50	CIEA	
N#Cc1nc(-c2ccccc2F)oc1NC1CCCCC1	468591	NMURNNBFJXKEDD-UHFFFAOYSA-N	285.322	4.097	30	50	CIEA	aggregator
CCCCCCCCCCCCOC(=O)[C@@H](C)N(C)C	100043101	HSMMSDWNEJLVRY-MRXNPFEDSA-N	285.472	4.401	30	50	CIEA	in-vitro
COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2)cc1	16182974	DSHVDHNTNSELCE-VAWYXSNFSA-N	285.318	4.033	30	50	CIEA	
CC(C)[C@@H]1C2=C(CC(C)(C)CC2=O)ON1c1ccccc1	432624	AZFLSHFJGOJQBG-QGZVFWFLSA-N	285.387	4.106	30	50	CIEA	
C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]2(C)C1=O	257358751	WEFXSWSNKPLMFM-DXZHPIEPSA-N	296.410	4.030	30	50	CIEA	
N#Cc1ncc(C(F)(F)F)cc1Oc1ccc(Cl)cc1	109639	QREUNCYNYMZBQJ-UHFFFAOYSA-N	298.651	4.418	30	50	CIEA	
CCCCCCCCCCCCOC(=O)CCC(=O)O	59909457	LWYAUHJRUCQFCX-UHFFFAOYSA-N	286.412	4.315	30	50	CIEA	
CCCCCCCCC(=O)Nc1cccc(C(=O)O)c1	2163667	HNJRPXOUYKWVPF-UHFFFAOYSA-N	277.364	4.074	30	50	CIEA	
COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1	7586945	MPDPEUALCUWORP-RUDMXATFSA-N	289.334	4.140	30	50	CIEA	
C#CCCCCCC(=O)N(C)[C@H](C)c1ccc(C)cc1C	779809097	LGXAVFJFDHTYLX-QGZVFWFLSA-N	285.431	4.407	30	50	CIEA	
CCCCCCCCc1nnc(NC(=O)OCC)s1	2848823	JFWRPXYMJQGPQE-UHFFFAOYSA-N	285.413	4.010	30	50	CIEA	
C/C(=C\C(=O)c1cccnc1)Nc1cc(Cl)ccc1C	4819956	YOOCBIQQGXPNQW-XYOKQWHBSA-N	286.762	4.242	30	50	CIEA	
C(=N/Nc1nc2ccccc2[nH]1)\c1ccc2ccccc2c1	5062101	FIMTZOGAZNYOMS-XDHOZWIPSA-N	286.338	4.162	30	50	CIEA	
Brc1ccccc1N=C1CCCCC1	44125698	LZGIULYHWYIGLZ-UHFFFAOYSA-N	252.155	4.486	30	50	CIEA	
O=[N+]([O-])c1ccc(/C=N\c2cccc3ccccc23)cc1	100204322	QDPIWAUWWLKADK-PDGQHHTCSA-N	276.295	4.499	30	50	CIEA	
COc1ccc(C(=O)/C=C\Nc2cccc(C)c2C)cc1	206336771	AETBAUZYAMHOOK-QXMHVHEDSA-N	281.355	4.121	30	50	CIEA	
N#Cc1nc(C2CCCCC2)oc1NCc1ccccc1	1775976087	OFLBEUQCYBIDDA-UHFFFAOYSA-N	281.359	4.206	30	50	CIEA	
C(=N/OCc1cccnc1)\c1cccc(C2CCCC2)c1	2325756801	DAIPBZQFUQHUTG-DEDYPNTBSA-N	280.371	4.290	30	50	CIEA	
O=C(/C=C/c1ccnc2ccccc12)c1cccs1	3893153	IGBRRMNMPOTMDP-BQYQJAHWSA-N	265.337	4.192	30	50	CIEA	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1Cl	162942	HQMDUCXESPXKLJ-UHFFFAOYSA-N	288.681	4.354	30	50	CIEA	
C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1	2069186	KXMZHKSMSJHVKB-UHFFFAOYSA-N	287.171	4.322	30	50	CIEA	
N#Cc1c(N)sc2c1CCCCCCCCCC2	4405454	NJKJOVJKMPBQIL-UHFFFAOYSA-N	262.422	4.421	30	50	CIEA	
N#Cc1c(NC(=O)C2CCC2)sc2c1CCCCCC2	12343553	KMLNGXTXEQXAHP-UHFFFAOYSA-N	288.416	4.017	30	50	CIEA	
CC(=NNc1ccccc1)c1c(C)[nH]c2ccccc12	257346660	YUPVCOMATZRHTD-UHFFFAOYSA-N	263.344	4.312	30	50	CIEA	
Cc1cc(C)c(C#N)c(-c2ccc3sc(C)nc3c2)n1	1243935630	ZYXPHFXVDGREOH-UHFFFAOYSA-N	279.368	4.155	30	50	CIEA	
N#C[C@H](c1ccc(Cl)c(Cl)c1)N1CCCCC1	37355697	YBHKLHOAZHUHFG-CYBMUJFWSA-N	269.175	4.044	30	50	CIEA	
CC1(C)OB(c2ccc(C3CCCCC3)s2)OC1(C)C	203611537	KZUDMCZGSPADNP-UHFFFAOYSA-N	292.253	4.095	30	50	CIEA	
C=CCSC1=N/C(=C\C=C\c2ccccc2)C(=O)S1	12343932	XUCNXWJKNQBTDV-AWTKBBGNSA-N	287.409	4.132	30	50	CIEA	
CN1/C(=C/C(=O)c2ccccc2)C(C)(C)c2ccccc21	100923283	LRGMPXDTEMECAC-QGOAFFKASA-N	277.367	4.181	30	50	CIEA	
CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1	1531865	OQWKEEOHDMUXEO-BQYQJAHWSA-N	276.376	4.039	30	50	CIEA	endogenous,in-man
C=C(C)CN(CC)Cc1nc(-c2ccc(F)cc2)oc1C	11842927	CPWUFTSVPWKSSM-UHFFFAOYSA-N	288.366	4.187	30	50	CIEA	
Cc1cccc(Cl)c1NC(=O)Oc1ccc(C#N)cc1	398055	UDJCQJPBSUSXMR-UHFFFAOYSA-N	286.718	4.131	30	50	CIEA	
COc1cc(OC)c(/N=C/c2cccs2)cc1Cl	2170721	OBRRUVPLCIPDFD-OVCLIPMQSA-N	281.764	4.169	30	50	CIEA	
CC1(C)CC(=O)C=C(Nc2ccccc2Br)C1	5143220	VMIGIRMEIIMLOK-UHFFFAOYSA-N	294.192	4.134	30	50	CIEA	
CCCCCCCNC(=O)Nc1ccc(Cl)cc1	3152292	LXNNKGZQQRGXAO-UHFFFAOYSA-N	268.788	4.432	30	50	CIEA	
Clc1ccccc1/C=N/Nc1cccc2cccnc12	5945792	MIERSFZDOYLKFQ-YBFXNURJSA-N	281.746	4.334	30	50	CIEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(Cl)cn1	13119004	MBTVWUYRVPSNKS-VXLYETTFSA-N	282.730	4.344	30	50	CIEA	
C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1	96903511	WRZFUOOSXMQGBT-HFBFDXTGSA-N	294.398	4.271	30	50	CIEA	
CCOC(=O)C[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1724393	AWLJBWCYUQTEIF-ROUUACIJSA-N	293.366	4.031	30	50	CIEA	
COc1ccccc1/N=C/c1c(O)ccc2ccccc12	61305	JWZBXRAHIARYPU-XDHOZWIPSA-N	277.323	4.305	30	50	CIEA	
N#C[C@H](c1ccccc1)c1ccc(C(F)(F)F)c(Cl)n1	1396664	WLRHOIHJYAPIMF-SNVBAGLBSA-N	296.679	4.409	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(C)c(C)c1	5062869	LGSFYHLFLQMADI-JLHYYAGUSA-N	269.344	4.403	30	50	CIEA	
CC1(C)N=NC([Si](C)(C)C)=C1C(=O)c1ccccc1	195759533	GVVCHOOXMKJENB-UHFFFAOYSA-N	272.424	4.245	30	50	CIEA	
CCCCCCCCC[P@@](=O)(O)c1ccccc1	2485638	GWNPUAFMXVOTRC-UHFFFAOYSA-N	268.337	4.333	30	50	CIEA	
COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1	4772954	WOIWMJZWHCQKEE-BJMVGYQFSA-N	272.731	4.245	30	50	CIEA	
FC(F)(F)C(Cl)(Cl)[C@](F)(Cl)C(F)(F)F	49952248	ZPGMWBFCBUKITA-UWTATZPHSA-N	287.389	4.190	30	50	CIEA	
CC1(C)C[C@@]2(C)C[C@@](O)(C1)[C@@]13CCC(C)(C)C[C@@]1(C2)O3	252428199	UFSXGZYPTCAWHX-XSLAGTTESA-N	278.436	4.056	30	50	CIEA	
COc1ccc(C=Nc2ccc(C)cc2C)cc1OC	254391114	JAYWONJSSBJWFF-UHFFFAOYSA-N	269.344	4.071	30	50	CIEA	
O=C(O)c1ccc(N=Cc2c(Cl)cccc2Cl)cc1	254814367	BCCLSFSWWHQEFO-UHFFFAOYSA-N	294.137	4.442	30	50	CIEA	
CCCSCc1cccc(-c2cncc(C#N)c2)c1	592984925	CYRGSSCJIFKDRC-UHFFFAOYSA-N	268.385	4.263	30	50	CIEA	
N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1	1397605	QTCHNDSFYWTGMN-ZDUSSCGKSA-N	287.721	4.359	30	50	CIEA	
C=C(C)[C@@H]1CC=C(CNc2ccc3c(c2)OCO3)CC1	4007894	NPOIBMARRRVWGR-CQSZACIVSA-N	271.360	4.130	30	50	CIEA	
CC(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1	4280575	SONSBCPVVSAMDY-FMIVXFBMSA-N	266.340	4.412	30	50	CIEA	
C=CCc1ccc(OC(=O)Nc2cccc(C)c2)c(OC)c1	4800879	BBSMCLJFLKRFLM-UHFFFAOYSA-N	297.354	4.343	30	50	CIEA	
C=C(C)C[C@H](NCCc1ccccc1)c1ccco1	20271444	FJHYVBYMGHMBRJ-INIZCTEOSA-N	255.361	4.119	30	50	CIEA	
CC(/C=C/c1ccc(F)cc1)=N/Nc1ccc([N+](=O)[O-])cc1	4990072	JCASTVMROJJCHY-NYPQDNDQSA-N	299.305	4.235	30	50	CIEA	
C=CCSc1ccccc1C(=O)Nc1cccc(OC)c1	6746900	WCBRRMDBSCWPLV-UHFFFAOYSA-N	299.395	4.226	30	50	CIEA	
N#C[C@@H]1CCC[C@@H](N[C@H](c2ccccc2)c2ccco2)C1	221847076	ZRHZFCMQJHFHHH-QGPMSJSTSA-N	280.371	4.041	30	50	CIEA	
Cc1ccc(/C=C2/C(=O)[C@@]3(C)CC[C@H]2C3(C)C)cc1	100035525	HEOCBCNFKCOKBX-DEANOFPJSA-N	254.373	4.404	30	50	CIEA	world
C=C[C@](C)(O)C[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	239309714	HTYVNKCNBDAITQ-PLOWYNNNSA-N	294.479	4.307	30	50	CIEA	biogenic
CN(C)c1ccc(C=Nc2cccc(Cl)c2)cc1	254867816	JUODSVJHIZUYRX-UHFFFAOYSA-N	258.752	4.157	30	50	CIEA	
C#Cc1cccc(N(C)Cc2cc(F)ccc2Cl)c1	1653322831	FVHXGPXGMNTLIP-UHFFFAOYSA-N	273.738	4.097	30	50	CIEA	
CC(=O)c1ccc(/N=C/c2ccccc2Cl)cc1	227223	WVYAARLSLNKEHT-LICLKQGHSA-N	257.720	4.293	30	50	CIEA	
C=C(C)COc1ccccc1NC(=O)c1ccc(C)cc1	9822512	MALXSHXSDYXUIF-UHFFFAOYSA-N	281.355	4.202	30	50	CIEA	
COc1ccc(/C=C/C(=O)Sc2ccc(C)cc2)cc1	301950	IFYPCCIWGIPICI-KPKJPENVSA-N	284.380	4.336	30	50	CIEA	
C=CCNCCCCOc1c(C)cccc1C(C)(C)C	4845239	RKTNPGWEYDEXRR-UHFFFAOYSA-N	275.436	4.227	30	50	CIEA	
CCOC(=O)c1sc(-c2ccc(C)cc2)c(C#N)c1C	194604	JWBXTJSUZWEQBC-UHFFFAOYSA-N	285.368	4.080	30	50	CIEA	
C=CC[C@H](O)[C@H](Sc1ccccc1)c1ccccc1	43199032	FVTVOKOEBUCNQQ-DLBZAZTESA-N	270.397	4.457	30	50	CIEA	
O=C1SC(c2ccccc2)=C/C1=C/Nc1ccccc1	100375701	LGMBUMUHIWUKPX-OWBHPGMISA-N	279.364	4.297	30	50	CIEA	
CCc1nc(N)c(C#N)c(-c2cccc3ccccc23)c1C	19812976	PBJCBXJZXYSMTO-UHFFFAOYSA-N	287.366	4.227	30	50	CIEA	aggregator
Cc1ccc(COc2ccc(Cl)cc2C#N)cc1	2882311	FXHVCRLGOLAGLY-UHFFFAOYSA-N	257.720	4.099	30	50	CIEA	
C=CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1OC	4670795	STHNUNDEWILSQW-HNNXBMFYSA-N	297.398	4.111	30	50	CIEA	
Cc1c(Cl)cccc1N/C(S)=N\CC(C)C	8829794	QRKCNHGAJDIEJM-UHFFFAOYSA-N	256.802	4.002	30	50	CIEA	
Cc1nc2ccc(/N=C/c3ccccc3O)cc2s1	32105	UQJZBCPKHYMLLY-CXUHLZMHSA-N	268.341	4.061	30	50	CIEA	
Cc1[nH]c2ccccc2c1/C=C/C(=O)c1ccccc1	4899194	AMSSLXLQAYRURV-VAWYXSNFSA-N	261.324	4.372	30	50	CIEA	
CN1/C(=C/C(=O)c2cccs2)C(C)(C)c2ccccc21	18140856	SYIQCWWBAWXTEM-LFIBNONCSA-N	283.396	4.242	30	50	CIEA	
CCCCCCCCN[C@H](C)C[S@](=O)c1ccccc1	102265270	USSPSSOSDYIKMG-OXQOHEQNSA-N	295.492	4.133	30	50	CIEA	
C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]2(C)C1=O	257358753	WEFXSWSNKPLMFM-MHBAFERCSA-N	296.410	4.030	30	50	CIEA	
O=C1/C(=C/c2ccccc2)CC[C@@H]1Cc1ccccc1	4798753	PVAYOBPFYZHJKI-VJSYINPZSA-N	262.352	4.292	30	50	CIEA	
CC[C@@H]1c2ccccc2CCN1c1ncc(C#N)cc1Cl	609630978	HXDWDGXIMAEJRN-MRXNPFEDSA-N	297.789	4.120	30	50	CIEA	
CC1CCN(c2oc(/C=C/c3cccs3)nc2C#N)CC1	4857189	UBLSRWSKBFKRLO-SNAWJCMRSA-N	299.399	4.014	30	50	CIEA	
C=CCCC(C)(C)OC(=O)c1nccc2ccccc12	170598122	VYOZSSSGQVPUIN-UHFFFAOYSA-N	269.344	4.136	30	50	CIEA	
O=C1C=C(Nc2ccc(F)cc2F)C[C@@H](c2ccccc2)C1	1446011	YRICUZFAJJZONL-CYBMUJFWSA-N	299.320	4.407	30	50	CIEA	
N#C[C@@H](c1ccccc1)C1CCN(Cc2ccccc2)CC1	3116556	MHFBISFDLRWTLQ-FQEVSTJZSA-N	290.410	4.206	30	50	CIEA	
Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1	19732288	XBDMHGYDHWYEAB-UHFFFAOYSA-N	291.398	4.170	30	50	CIEA	
C[Si](C)(C)C#Cc1ccc(C#Cc2ccc(F)cc2)cc1	169982935	XBFCWOQPNQXDMH-UHFFFAOYSA-N	292.429	4.454	30	50	CIEA	
CC(C)c1ccc(N/C=C/C(=O)c2ccco2)cc1	608924	JVPFZQPNPZGNOJ-MDZDMXLPSA-N	255.317	4.212	30	50	CIEA	
C=CCN(CC=C)C(=O)C(c1ccccc1)c1ccccc1	1227480	LYDBCGKYDVBPLZ-UHFFFAOYSA-N	291.394	4.019	30	50	CIEA	
N#Cc1ccc(-c2cccc(Br)c2)nc1Cl	11757311	CHFUVURLZCRTRV-UHFFFAOYSA-N	293.551	4.036	30	50	CIEA	
N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)CCCCC2	18137322	UWJJUVDTKOUNNX-UHFFFAOYSA-N	297.789	4.125	30	50	CIEA	
C=CCN(Cc1ccc(F)cc1)C(=O)c1sccc1C	55052527	FBCYMITVQXKSNS-UHFFFAOYSA-N	289.375	4.024	30	50	CIEA	
N#Cc1cccc(SC[C@H]2CC[C@@H](C3CC3)O2)c1Cl	1190158258	PARAEFBRTAKXQX-OLZOCXBDSA-N	293.819	4.261	30	50	CIEA	
COc1ccc(O)c(C(=O)/C=C/c2cc3ccccc3o2)c1	4026651	NBKUUVAJLSZOMN-VQHVLOKHSA-N	294.306	4.043	30	50	CIEA	biogenic
CN1C(=CC=Nc2ccccc2)Sc2ccccc21	1857524491	WPAWCEDYOJAKSM-UHFFFAOYSA-N	266.369	4.472	30	50	CIEA	
Cc1sc(NN=C2CCCC2)nc1-c1ccccc1	447147	UIXAIMZLIRPUJX-UHFFFAOYSA-N	271.389	4.460	30	50	CIEA	
C=CCCCCCCCOc1ccc(C(=O)O)cc1	2383805	MSNHHYMRHTVIPZ-UHFFFAOYSA-N	262.349	4.290	30	50	CIEA	
N#CCC(=O)c1ccccc1Oc1ccc(Cl)cc1	4105358	SUJSAQNUINGBKS-UHFFFAOYSA-N	271.703	4.229	30	50	CIEA	
O=C1/C(=C/C=C\c2ccccc2)CCc2ccccc21	4774320	OQYGAUAQOPHTES-LDZFKAGLSA-N	260.336	4.455	30	50	CIEA	
CCOc1ccc(N/C=C2/Sc3ccccc3C2=O)cc1	100247043	FMXSXUDWBJOSRN-LFIBNONCSA-N	297.379	4.327	30	50	CIEA	
C=C(C)COc1ccc(NC(=O)Nc2ccccc2)cc1	9812930	MBFOSWDNFUUHSD-UHFFFAOYSA-N	282.343	4.286	30	50	CIEA	
C=C1C[C@@H](OC(=O)CC)C(C)(C)CC2=C(C)CC[C@@H]12	281213	ZTVLMYQGDKIJBJ-DZGCQCFKSA-N	262.393	4.411	30	50	CIEA	biogenic
CC(C)(C)C1=CC(=O)c2ccc(C(C)(C)C)cc2C1=O	325866	SCNIHHSZHHPWDN-UHFFFAOYSA-N	270.372	4.336	30	50	CIEA	
C=C(C)COc1ccc(C(=O)Nc2ccccc2C)cc1	16552435	HXCOGNXPHACFGE-UHFFFAOYSA-N	281.355	4.202	30	50	CIEA	
CO/C(=C\c1ccccc1OC(C)C)C(=O)c1ccccc1	252507728	WSYJEIUOABMMGZ-AQTBWJFISA-N	296.366	4.344	30	50	CIEA	
N#C[C@@H](c1ccccc1)c1ccc(Br)cc1	39410215	NMWQICGGJMSDDT-AWEZNQCLSA-N	272.145	4.105	30	50	CIEA	
FC(F)Oc1ccc(C(F)(F)F)cc1C(F)(F)F	263624992	VVEQKAYUGWOAHJ-UHFFFAOYSA-N	280.114	4.326	30	50	CIEA	
C=CCn1c2nc3ccccc3nc2c2cccc(C)c21	429902	BBYMQVVBYNSGBO-UHFFFAOYSA-N	273.339	4.232	30	50	CIEA	
COc1ccc(/C=N/c2cccc(C)c2C)cc1OC	2171271	UQTPGJYLXUOVAE-WOJGMQOQSA-N	269.344	4.071	30	50	CIEA	
O=[N+]([O-])c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	100361130	OFXWURJGINWIEW-WOJGMQOQSA-N	292.294	4.204	30	50	CIEA	biogenic
Cc1nc(N=C(O)c2cnc(C(C)(C)C)s2)sc1C	330612780	QKOAMDYWWHDTAJ-UHFFFAOYSA-N	295.433	4.150	30	50	CIEA	
CC1=CC=C[C@H](C(C)(C)C(=O)O)[C@]1(C)/N=C/c1ccccc1	140098227	NPSRXSABNKSJHU-MXMCTPPNSA-N	297.398	4.107	30	50	CIEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	254556964	YNVGQYHLRCDXFQ-SFUSBHMVSA-N	284.443	4.314	30	50	CIEA	
C(=N/n1c2ccccc2c2ccccc21)\c1ccoc1	3130590	NHCJLUQZABTGNF-WOJGMQOQSA-N	260.296	4.270	30	50	CIEA	
CC(C)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1	4838412	WCRDQLQTTLHYNE-UHFFFAOYSA-N	282.318	4.073	30	50	CIEA	
Oc1ccccc1/N=C/c1c(O)ccc2ccccc12	18056840	FMIVOPRNBGRDKP-WOJGMQOQSA-N	263.296	4.002	30	50	CIEA	
N#Cc1cccc(-c2ccc(F)c(C(F)(F)F)c2)c1	36532553	HXZJSKNJTFKZBT-UHFFFAOYSA-N	265.209	4.383	30	50	CIEA	in-vitro
CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1	100396045	CHMUERCESFSHIU-LICLKQGHSA-N	298.367	4.151	30	50	CIEA	
C/C(=C\C(=O)c1cccc(F)c1)c1cccc(F)c1	1857787688	MNIYRWMWEFSUQF-DHZHZOJOSA-N	258.267	4.251	30	50	CIEA	
Cc1ccccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1	287644	STYXPQIFPHWSAL-INIZCTEOSA-N	277.367	4.438	30	50	CIEA	
C[C@H]1CCC/C(=C\c2cccc(Br)c2)C1=O	4547740	TVRWDIMYQNZVJH-MJWAUXSNSA-N	279.177	4.222	30	50	CIEA	
Cc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1	4817113	LFFSZJFVVFIMAR-VAWYXSNFSA-N	275.351	4.383	30	50	CIEA	
C=CCN(CC=C)Cc1c(C)nc2c(C)c(C)ccc2c1O	8714063	PDTAZOCERJJOKM-UHFFFAOYSA-N	296.414	4.040	30	50	CIEA	
Clc1ccccc1C=NN=Cc1ccccc1Cl	254612761	WQRRWZFEJAGOIY-UHFFFAOYSA-N	277.154	4.446	30	50	CIEA	
C=C(C1CC1)N(Cc1ccccc1)C(=O)c1cccc(F)c1	1036939	PGSAQOBQKFUNBY-UHFFFAOYSA-N	295.357	4.392	30	50	CIEA	
O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc[nH]1	4917103	NQBLUSDNVGJHJX-GQCTYLIASA-N	266.127	4.218	30	50	CIEA	
CCCCCCCCCC(=O)NCc1ccco1	100720165	XKVCGBARBAWAJW-UHFFFAOYSA-N	251.370	4.037	30	50	CIEA	
N#Cc1cccc(N[C@H](C[C@H]2CCOC2)c2ccccc2)c1	584908575	CHFCLQPFUOKNLZ-VQIMIIECSA-N	292.382	4.138	30	50	CIEA	
Cc1c(Cl)cccc1/N=C/c1cc([N+](=O)[O-])ccc1O	273937	YPXQQBAIYPQZNZ-LZYBPNLTSA-N	290.706	4.013	30	50	CIEA	
Cc1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)o1	468691	SWENMEXHQOSTNW-VOTSOKGWSA-N	279.698	4.189	30	50	CIEA	
C=CCOc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1	2876179	NYNFWOHNIVDBNY-UHFFFAOYSA-N	281.355	4.121	30	50	CIEA	
CC(C)(C)NC(=O)N=C(c1ccccc1)C(C)(C)C	4566552	WGGQIOSHDCBVHP-UHFFFAOYSA-N	260.381	4.030	30	50	CIEA	
N#Cc1ccccc1NC(=O)c1ccc(Cl)c(Cl)c1	303959	HCAMCDKNGPJXIS-UHFFFAOYSA-N	291.137	4.117	30	50	CIEA	
CCCCCCCCc1nnc(NC(=O)C(C)(C)C)s1	2848656	PXNRLWWCVIIEAF-UHFFFAOYSA-N	297.468	4.426	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)Nc2ccc(C)cc2)cc1	4819141	BJVRXADGNQQPTF-WYMLVPIESA-N	281.355	4.202	30	50	CIEA	
C=CCN(CC=C)CCOc1ccc(C(C)C)c(C)c1	20272593	LWQCLMJIIYACIC-UHFFFAOYSA-N	273.420	4.171	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(OC)cc1)C2	100261716	BDPFUXZERTWMOF-SCLBCKFNSA-N	285.387	4.016	30	50	CIEA	biogenic
C(=N/c1ccc(-c2ccccc2)cc1)\c1cccnc1	220649549	WIEBYMUMYJNPRZ-XSFVSMFZSA-N	258.324	4.499	30	50	CIEA	
Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C#N	255187133	BKJSORNFIFWGLK-UHFFFAOYSA-N	267.206	4.025	30	50	CIEA	
C=C(C1CC1)N(C(=O)c1ccc(F)cc1)c1ccccc1	392705	SJGKNSLRVZUCFT-UHFFFAOYSA-N	281.330	4.396	30	50	CIEA	
CC[C@H](C)[C@@](C#N)(CCN1CCCCC1)c1ccccc1	5925423	JHWFWJSHRYEDOF-HKUYNNGSSA-N	284.447	4.370	30	50	CIEA	
C=C(C)CC[C@@H](C)N[C@@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	244882720	XXGQHGQYXPGDMQ-LVFOMFCBSA-N	291.479	4.041	30	50	CIEA	
CCOc1ccc(/N=C/c2ccccc2Cl)cc1	2161781	RNGFRNMDEIYVHW-GZTJUZNOSA-N	259.736	4.489	30	50	CIEA	
N#CC1CCC(Nc2ccccc2OCC(F)(F)F)CC1	585116995	OMLJMDOUIJTAHP-UHFFFAOYSA-N	298.308	4.122	30	50	CIEA	
C=C(Br)Cn1c(SCC)nc2ccccc21	380529	ADGSOTYYZHMIBC-UHFFFAOYSA-N	297.221	4.057	30	50	CIEA	
Cc1ccc(N/C=C/C(=O)c2cccs2)cc1C	1117680	CLXZWRYEQAZNEI-BQYQJAHWSA-N	257.358	4.173	30	50	CIEA	
O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1	5069011	ROJANXZPTCXQES-JXMROGBWSA-N	287.702	4.144	30	50	CIEA	
C=CCOc1cccc(/C=C/C(=O)c2ccc(OC)cc2)c1	5073253	ILMYBBAAGOQAIN-KPKJPENVSA-N	294.350	4.156	30	50	CIEA	
O=C(c1ccccc1)c1ccc(C#Cc2ccccc2)cc1	2820047	APNHTMSSOMMQCF-UHFFFAOYSA-N	282.342	4.317	30	50	CIEA	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CB1OC(C)(C)C(C)(C)O1	169745969	GUIVFDQUMQHBCG-AVGNSLFASA-N	264.218	4.151	30	50	CIEA	
CC(C)(C#C[Si](C)(C)C)COCc1ccccc1	200008031	CKFGJHUBBWNPQR-UHFFFAOYSA-N	260.453	4.110	30	50	CIEA	in-vitro
Cc1c(F)cccc1-c1ccc(CN(CC#N)C(C)C)o1	225533894	MAMJKUUHLRXKHU-UHFFFAOYSA-N	286.350	4.128	30	50	CIEA	
COc1cccc2c1CCC1=C2CCC2=CC(=O)CC[C@@]21C	3132727	VWBWWBYYGVODAC-FQEVSTJZSA-N	294.394	4.484	30	50	CIEA	
CN1[C@@H](c2ccccc2)CC(=NO)C[C@@H]1c1ccccc1	55450202	PBJCHMDKVHLZPM-QZTJIDSGSA-N	280.371	4.025	30	50	CIEA	in-vitro
C=CCC(C)(C)CC(=O)Nc1c(C)[nH]c2ccccc12	1875285763	YMGWQTWBMHDICS-UHFFFAOYSA-N	270.376	4.407	30	50	CIEA	
N#Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	445142	KLCFJXVHPIBZFH-UHFFFAOYSA-N	279.730	4.064	30	50	CIEA	
COc1cccc(C(=O)/C=C/Nc2cccc(C)c2C)c1	460460	BEFKBNVIGVNHPS-ZHACJKMWSA-N	281.355	4.121	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2ccccc2Cl)cc1	4842714	WSOISKOQLLAAFD-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
CCCCCCCCOc1ccccc1C1=NCCCN1	100684637	CBXKQQGNDASEGA-UHFFFAOYSA-N	288.435	4.166	30	50	CIEA	
CCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1	169748406	QEFQFMZHWUCJOA-UHFFFAOYSA-N	294.269	4.170	30	50	CIEA	in-vitro
Cc1csc([C@H](C)/N=C(/O)c2occc2C(C)C)n1	330474467	RXBBLOPFRLSAAG-JTQLQIEISA-N	278.377	4.234	30	50	CIEA	
CCCCCCCCCCC[C@@H]1N[C@H](C(=O)O)CS1	43552651	FNBSOIBCKUUVJJ-UONOGXRCSA-N	287.469	4.023	30	50	CIEA	in-vitro
Cc1cc(-c2ccc(C(C)(C)C#N)cc2)cc(C)n1	96138202	RHCHWWYKQLLLJI-UHFFFAOYSA-N	250.345	4.167	30	50	CIEA	
C[C@H](CCC#N)N(C)Cc1ccccc1-c1ccccc1	170607405	MQXYOUSEJKKLNG-MRXNPFEDSA-N	278.399	4.478	30	50	CIEA	
C=C(C)C[C@H](Nc1ccc(OC)cc1)c1ccco1	310699	XCCWMCURSMVEQG-HNNXBMFYSA-N	257.333	4.408	30	50	CIEA	
CCCCN/C(=C\C(=O)c1ccccc1)c1ccccc1	71772940	PZRUWDRPKOXJKH-SDXDJHTJSA-N	279.383	4.300	30	50	CIEA	
Cc1ccc(C(=O)/C=C\Nc2cc(Cl)ccc2O)cc1	100793534	BANNIFZCGGIYLM-HJWRWDBZSA-N	287.746	4.163	30	50	CIEA	
Cc1ccc(Cl)cc1NC1=CC(=O)CC(C)(C)C1	276571	AEPJAPJIHUUOQZ-UHFFFAOYSA-N	263.768	4.333	30	50	CIEA	
Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1	3996177	BMLBNEIPBWFPTD-VAWYXSNFSA-N	261.324	4.372	30	50	CIEA	
ClC1=C(/C=N/N2CCCCCC2)CCc2ccccc21	43761460	LIAYCFGINUXFEU-CPNJWEJPSA-N	288.822	4.445	30	50	CIEA	
CC/N=C(/S)Nc1ccc(Cl)c(C(F)(F)F)c1	8683665	NNEFNYGWERKTPH-UHFFFAOYSA-N	282.718	4.076	30	50	CIEA	
COc1ccc(/C=C/C=N/Nc2ccc(C)cc2)cc1	2546336	BCOVMBOYHRVGTC-FLXMTRENSA-N	266.344	4.115	30	50	CIEA	
N#Cc1ccc(Oc2ccc(Br)cc2)cc1	11825177	RXRIGCPVWWYVQV-UHFFFAOYSA-N	274.117	4.113	30	50	CIEA	
COc1ccc(Cl)cc1N/C=C/C(=O)c1cccs1	1122025	WZQQTFOCTNNORZ-VOTSOKGWSA-N	293.775	4.219	30	50	CIEA	
Cc1cc(Cl)ccc1N/C(S)=N/C(C)(C)C	13520057	VFQVGCUBVFZLHG-UHFFFAOYSA-N	256.802	4.145	30	50	CIEA	
C=CCN(CC=C)CCOc1ccccc1-c1ccccc1	20272521	QMCMXATTWQUGLQ-UHFFFAOYSA-N	293.410	4.406	30	50	CIEA	
CCN1/C(=C/C=C2/C=CC=CC2=O)Sc2ccccc21	334157251	WBCJJJVDRQXULZ-RQGFIEOQSA-N	281.380	4.082	30	50	CIEA	
N#Cc1cccc(SC[C@@H]2CC[C@@H](C3CC3)O2)c1Cl	1190158260	PARAEFBRTAKXQX-STQMWFEESA-N	293.819	4.261	30	50	CIEA	
COc1ccc(/C=N/c2cccc(Cl)c2C)cc1OC	61217	RZZMWBWSAKVDEU-VCHYOVAHSA-N	289.762	4.416	30	50	CIEA	
N#Cc1c(-c2ccc(F)cc2)c2c([nH]c1=S)CCCC2	279107	XCTRLURDNXNECR-UHFFFAOYSA-N	284.359	4.301	30	50	CIEA	
COc1ccc(-c2ccc(/C=C/C(=O)c3ccco3)o2)cc1	4076154	XOTUUEWJCIDKJP-CSKARUKUSA-N	294.306	4.444	30	50	CIEA	
O=C(/C=C(\Cl)c1ccc([N+](=O)[O-])cc1)c1ccccc1	4957515	ODJMNZRPKCUHDD-UVTDQMKNSA-N	287.702	4.057	30	50	CIEA	
C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc3sccc3c2)C1	328819914	PRHQDURTUIFRIU-PXAZEXFGSA-N	298.411	4.104	30	50	CIEA	
Cn1c(-c2ccccc2)cc(C#N)c1-c1ccccc1	406362	PQDWIKOPXRADSY-UHFFFAOYSA-N	258.324	4.231	30	50	CIEA	
Clc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1Cl	575267	RRRHEVNAAZZIPM-REZTVBANSA-N	294.137	4.473	30	50	CIEA	
CC(C)[C@@H]1CC[C@H](C)/C(=C/c2ccc(N(C)C)cc2)C1=O	32606316	WOUXIPVDQBXMCH-JIUVDOBVSA-N	285.431	4.407	30	50	CIEA	
CC1(C)CCC(=CB2OC(C)(C)C(C)(C)O2)CC1	307679407	QUTLYUKOYPLFKU-UHFFFAOYSA-N	250.191	4.144	30	50	CIEA	
CC(=O)/C(=C1\NC(C)(C)Cc2ccccc21)c1ccccc1	976490	LHPRAQSNLIARHG-VHEBQXMUSA-N	291.394	4.068	30	50	CIEA	
CCCCCCCCCC(=O)Nc1ccccc1O	3157899	GIMXRVUMZJEKJA-UHFFFAOYSA-N	263.381	4.471	30	50	CIEA	
O=C(/C=C\c1cccs1)c1cccc(OC(F)F)c1	6828879	NJXSVBXDQYZBAR-SREVYHEPSA-N	280.295	4.246	30	50	CIEA	
Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	293966	YSVVEADTNAIPGP-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
Cc1ccc(C)c(N/C(S)=N\Cc2cccs2)c1	8683605	ZDZQDHLTCYWJKY-UHFFFAOYSA-N	276.430	4.263	30	50	CIEA	
O=C1C=C(Nc2ccc(Cl)cc2C(F)(F)F)CCC1	40488493	YEFXYDRSQIYIFH-UHFFFAOYSA-N	289.684	4.408	30	50	CIEA	
CCOc1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1Cl	55393437	JHGHWSFGDFPLND-UHFFFAOYSA-N	297.745	4.154	30	50	CIEA	
O=[N+]([O-])c1ccc(S/N=C\c2ccc(Cl)cc2)cc1	104265132	BVNAHYZIZGNKLK-DHDCSXOGSA-N	292.747	4.374	30	50	CIEA	
CCCCCCCCCOC(=O)c1ccc(O)cc1	2566003	MBNSKHJDYXPONL-UHFFFAOYSA-N	264.365	4.300	30	50	CIEA	biogenic,in-vitro
N#Cc1ccccc1[C@@H](C#N)c1c(F)cccc1Cl	3133309	HWGIPEYIUDRZJO-GFCCVEGCSA-N	270.694	4.006	30	50	CIEA	
O=C(/C=C\c1ccc(N2N=N2)cc1)c1ccc(Cl)cc1	4532214	GBQZNIJAZCAWQP-KMKOMSMNSA-N	283.718	4.338	30	50	CIEA	
CCn1c(SCc2ccccc2C#N)nc2ccccc21	5113606	NXYQGJXSJQFPNY-UHFFFAOYSA-N	293.395	4.220	30	50	CIEA	
O/C(=N\c1ccccc1)Nc1ccccc1C1CC1	470976	IFNROWJNGBOCEV-UHFFFAOYSA-N	252.317	4.222	30	50	CIEA	
COc1cccc(/C=N/c2ccc(Cl)cc2C)c1O	2142465	NJQKUSPMWRDHRW-RQZCQDPDSA-N	275.735	4.113	30	50	CIEA	
C=CCN(CC=C)C(=O)/C=C/c1ccc(Cl)c(Cl)c1	473287	JAASDZSPYXYETA-SOFGYWHQSA-N	296.197	4.207	30	50	CIEA	
C=CCN(CC=C)CCCOc1ccc(Cl)c(C)c1C	2838943	PIZIKCSVGQRLIE-UHFFFAOYSA-N	293.838	4.400	30	50	CIEA	
Cc1cccc(CSc2nc(C)cc(C)c2C#N)c1	3953681	HWGRCNMKEHSDMP-UHFFFAOYSA-N	268.385	4.171	30	50	CIEA	
Fc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1	4031778	AQFCLUWFFGVKHK-VCHYOVAHSA-N	297.358	4.395	30	50	CIEA	
CC1=NN([C@@H](C#N)c2ccc(F)cc2)[C@@H](c2ccccc2)C1	4783670	VINDNHHXSSRBLW-MSOLQXFVSA-N	293.345	4.213	30	50	CIEA	
Clc1cc(/N=C/c2ccc[nH]2)ccc1Br	101087166	IDHKXEAIHILMLG-VIZOYTHASA-N	283.556	4.181	30	50	CIEA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccc([N+](=O)[O-])cc1)C2	137138897	FNVVIQLZNUBUCJ-ISKVGAFDSA-N	299.374	4.216	30	50	CIEA	
N#Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1	140335	FOWYMVLCSWJQMY-UHFFFAOYSA-N	290.731	4.271	30	50	CIEA	
C=C1C[C@@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	575624828	BFYIZQONLCFLEV-WKKSIBQESA-N	296.410	4.030	30	50	CIEA	
N#Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1	619233	PMTOMGGOSDEHRC-UHFFFAOYSA-N	279.730	4.064	30	50	CIEA	
Cc1ccc(-c2csc3ncnc(SCC#N)c23)cc1	1911869	LDRKXKSNSGXRIF-UHFFFAOYSA-N	297.408	4.282	30	50	CIEA	
Cc1sc(NC(=O)c2cc3ccccc3o2)c(C#N)c1C	4554533	LCJIDVYCKPONCA-UHFFFAOYSA-N	296.351	4.235	30	50	CIEA	
C=C(C)COc1ccccc1NC(=O)Nc1ccccc1	9822471	RHQWTJXOMVJBJN-UHFFFAOYSA-N	282.343	4.286	30	50	CIEA	
CCOc1ccc(C(=O)/C=C/C=C(Cl)Cl)cc1	294827	ZDOCUGLBDSYYBD-ONEGZZNKSA-N	271.143	4.143	30	50	CIEA	
CCCCCCCCOc1ccc(C(=O)O)cc1	1726631	IALWCYFULVHLEC-UHFFFAOYSA-N	250.338	4.124	30	50	CIEA	biogenic,in-vitro
C=CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1	1977925	VSXUURIVLUCQHK-UHFFFAOYSA-N	278.307	4.025	30	50	CIEA	
Cc1cc(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1C	5107253	GRWKBKGLDAARQL-RMKNXTFCSA-N	295.338	4.416	30	50	CIEA	
Cc1ccc(Cl)cc1N/C=C/C(=O)C(C)(C)C	16347108	ZXTNUQQEJSUFMY-BQYQJAHWSA-N	251.757	4.189	30	50	CIEA	
Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1F	296941	BMFSSXGJAPWJIA-GIJQJNRQSA-N	252.292	4.366	30	50	CIEA	
CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1	4314235	VBJALZMAELXFMU-MDWZMJQESA-N	266.340	4.290	30	50	CIEA	
Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1Cl	86040455	OWYHMBLBIOVPQW-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
N#Cc1cccc(SC[C@H]2CC[C@H](C3CC3)O2)c1Cl	1190158257	PARAEFBRTAKXQX-CHWSQXEVSA-N	293.819	4.261	30	50	CIEA	
C#Cc1cccc(N(CC)Cc2cc(F)ccc2Cl)c1	1473279914	SWLXMMHVXXDBNC-UHFFFAOYSA-N	287.765	4.487	30	50	CIEA	
CC1=NN([C@H](C#N)c2ccccc2C)[C@H](c2ccccc2)C1	4770782	FMMMGAISKPCMGY-RBUKOAKNSA-N	289.382	4.383	30	50	CIEA	
C[C@H](C/C=N/NC(=S)Nc1ccccc1)c1ccccc1	252491904	LYZNRFJBJHJXMY-QFGUUYLXSA-N	297.427	4.153	30	50	CIEA	
N#Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1Cl	3128345	KBJTUYYTVBAZRY-UHFFFAOYSA-N	282.652	4.292	30	50	CIEA	in-vitro
Oc1ccc2ccccc2c1/C=N/c1cccc(F)c1	5286771	GSIHJYQKNMWELJ-YBFXNURJSA-N	265.287	4.435	30	50	CIEA	
C/C(=C\C(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F	5816496	YHXWXRQELNJMTM-CSKARUKUSA-N	291.272	4.303	30	50	CIEA	
CC1=NN([C@H](C#N)c2ccc(F)cc2)[C@H](c2ccccc2)C1	230034352	VINDNHHXSSRBLW-ZWKOTPCHSA-N	293.345	4.213	30	50	CIEA	
Cc1cc(NCCC(C)C)n2c(nc3ccccc32)c1C#N	91830	FOERVSJDQIYJOP-UHFFFAOYSA-N	292.386	4.126	30	50	CIEA	
CCCCCCCCCCCC[N+](C)(C)CC(=O)O	16051711	DVEKCXOJTLDBFE-UHFFFAOYSA-O	272.453	4.068	30	50	CIEA	investigational
COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	12951848	RESSHTKZHPRDTR-NYYWCZLTSA-N	272.731	4.245	30	50	CIEA	biogenic,in-vitro
N#CCc1c(Cl)c(Cl)c(Cl)c(Cl)c1CC#N	71609713	WXTXDIOFAZIXOA-UHFFFAOYSA-N	293.968	4.432	30	50	CIEA	
COc1ccc(/C=C2/Sc3ccccc3C2=O)c(OC)c1	182488	IQZIGYGAGLPOEG-CXUHLZMHSA-N	298.363	4.033	30	50	CIEA	
CC(/N=N/c1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1	95889692	UBYAPYRAJIYGSA-HQJKSCAWSA-N	283.291	4.124	30	50	CIEA	
C/C(=N/Nc1nc2ccc(F)cc2s1)c1ccccc1	169585657	NOPRSDZPIFYVFC-ZDLGFXPLSA-N	285.347	4.272	30	50	CIEA	
C=C(C)c1cccc(C(C)(C)NC(=O)NC2CCCC2)c1	205642	UWZLBOODRUUTQZ-UHFFFAOYSA-N	286.419	4.197	30	50	CIEA	
CCCc1ccc(-c2c(C)sc(N)c2C#N)cc1	34149	RBANQTNMICYSAA-UHFFFAOYSA-N	256.374	4.130	30	50	CIEA	
ClC1=C(/C=N/Nc2ccccn2)CCc2ccccc21	43761461	CUYRUWRFRNYLDT-YBFXNURJSA-N	283.762	4.076	30	50	CIEA	
N#Cc1ccc(Nc2ccnc3c(F)cc(F)cc23)cc1	54202479	ALPDYCVAZLRJFP-UHFFFAOYSA-N	281.265	4.128	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2cc(C)ccc2C)cc1	6729590	SJZUXPKBYKJKGM-UHFFFAOYSA-N	281.355	4.121	30	50	CIEA	
C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1cccc(O)c1	15019561	SNEQASFEVWLKOJ-LUAWRHEFSA-N	287.746	4.244	30	50	CIEA	
CCCCCCCCCC(=O)Nc1cccc(O)c1	2143567	NEZYHLUQQZFZNX-UHFFFAOYSA-N	263.381	4.471	30	50	CIEA	
CCCC[C@H](CC)CNC1=CC(=O)CC(C)(C)C1	4552463	DWNAGDXZNFESNB-ZDUSSCGKSA-N	251.414	4.065	30	50	CIEA	
CCn1c(SCc2cccc(C#N)c2)nc2ccccc21	7153829	VHDZTTOYPRNYNG-UHFFFAOYSA-N	293.395	4.220	30	50	CIEA	
CCCCCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104044247	KFYCKVCSQORAAZ-UHFFFAOYSA-N	295.339	4.275	30	50	CIEA	
CC(=O)/C=C/c1ccc2c(c1)[C@H](C)CC(C)(C)N2C	253495824	RLFVJEAHFAKETJ-NNNHXZLVSA-N	257.377	4.011	30	50	CIEA	
C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccco1	9015558	KAVXFKBRXKJHRF-VOJFVSQTSA-N	294.354	4.111	30	50	CIEA	
O=C(/C=C/CCc1ccccc1)CCc1ccccc1	15121960	UDNMYDZHPMNIEQ-RIYZIHGNSA-N	264.368	4.377	30	50	CIEA	endogenous,in-man
O=C(/C=C/c1ccc(F)cc1)c1cc(Cl)ccc1O	4865542	LVBAJUXKSAGDDR-XVNBXDOJSA-N	276.694	4.081	30	50	CIEA	
COc1ccc(/C=N/c2ccc(Cl)cc2)cc1OC	570704	WHGPHFJFPUJFKV-LICLKQGHSA-N	275.735	4.108	30	50	CIEA	
CCOC(=O)C[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1	1724395	AWLJBWCYUQTEIF-ZWKOTPCHSA-N	293.366	4.031	30	50	CIEA	
CCCCCCCCCCCCNCCC(=O)OC	101362793	BNRQPJBZVLGIGH-UHFFFAOYSA-N	271.445	4.060	30	50	CIEA	
C/C(=C\C[C@@H]1C=CC(=O)C[C@H]1CCCCO)[Si](C)(C)C	169829487	LHAMDNYFLFJHMH-RCVIBLRSSA-N	294.511	4.124	30	50	CIEA	
Cc1c(Cl)cccc1N=Cc1ccc(N(C)C)cc1	254568787	JESPCWRBPXZKAK-UHFFFAOYSA-N	272.779	4.465	30	50	CIEA	
C=C(C)CN(CC)Cc1ccc(OC)c2ccccc12	4988579	PJHLPEHUXLKIKH-UHFFFAOYSA-N	269.388	4.246	30	50	CIEA	
C(=N/Nc1ncc(-c2cccs2)s1)\c1ccccc1	5048275	WDPSJUAHDXRADN-CXUHLZMHSA-N	285.397	4.318	30	50	CIEA	
N#C[C@H](c1ccccc1)c1ccc(Br)cc1	39410214	NMWQICGGJMSDDT-CQSZACIVSA-N	272.145	4.105	30	50	CIEA	
C[C@@H](N/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)c1ccccc1	105196248	ALKIQXJQXTWWDL-IFLBXXHFSA-N	283.415	4.246	30	50	CIEA	
C[Si](C)(C)C#Cc1ccc(C#C[Si](C)(C)C)s1	196180370	RAPGDWBCCYLGCE-UHFFFAOYSA-N	276.553	4.206	30	50	CIEA	
N#Cc1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1	261494905	RKZXZAXGWTUNOX-UHFFFAOYSA-N	282.652	4.292	30	50	CIEA	
C=CCn1c(COc2ccc(Cl)cc2)nc2ccccc21	202627	KSDWCSXLJBCQSU-UHFFFAOYSA-N	298.773	4.455	30	50	CIEA	
O=C1/C(=C/c2ccc(O)cc2)Oc2c1ccc1ccccc21	1775964972	OEVMJYYYUYWFCU-BOPFTXTBSA-N	288.302	4.162	30	50	CIEA	
N#C[C@@H](c1ccc(Cl)nn1)c1ccc(Cl)cc1Cl	169583	FAOVXZQPGCBKSJ-SECBINFHSA-N	298.560	4.092	30	50	CIEA	
CCCCCCCCCCCCOC(=O)/C=C/C(=O)O	59285080	IIPCXIGUIPAGQB-OUKQBFOZSA-N	284.396	4.091	30	50	CIEA	in-vitro
C[C@]1(C#N)CCCN(Cc2ccc(-c3ccco3)cc2)C1	670443490	FJILVIYIQXJMSY-GOSISDBHSA-N	280.371	4.072	30	50	CIEA	
C=C(C)Cn1c(Cc2ccc(OC)cc2)nc2ccccc21	572482	ZDNIYFOQVQVBKE-UHFFFAOYSA-N	292.382	4.212	30	50	CIEA	
C=CCc1cc(C(=O)Nc2c(C)cccc2C)ccc1OC	14399520	RVQMKSNQNGIVKW-UHFFFAOYSA-N	295.382	4.293	30	50	CIEA	
N#C[C@@H](c1ccc(Cl)cc1)c1cccc(Cl)n1	1403103	KFUYTJBERFHHIL-NSHDSACASA-N	263.127	4.044	30	50	CIEA	in-vitro
N#Cc1ccccc1COc1ccc2ccccc2c1C=O	4702007	BTUBDBJXHWFZQO-UHFFFAOYSA-N	287.318	4.103	30	50	CIEA	
C[O+]=C1C=CC(=C2C=CC=C(c3ccccc3)S2)C=C1	4829265	HLMQRTIKZNPMQO-UHFFFAOYSA-N	279.384	4.445	30	50	CIEA	
COc1cccc(C(=O)/C=C(\C)Nc2ccc(F)c(C)c2)c1	5059405	LDYUFQIWLZALKR-JLHYYAGUSA-N	299.345	4.341	30	50	CIEA	
C=C(C)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1	82764	JWHGCZOESVRVIZ-UHFFFAOYSA-N	292.334	4.415	30	50	CIEA	biogenic
CCCCCCCCCC(=O)Nc1cc(C)ccn1	8452236	XMEJJNBETPUVGC-UHFFFAOYSA-N	262.397	4.469	30	50	CIEA	
O=C1/C(=C/c2cccc(O)c2)Oc2ccc3ccccc3c21	1775965201	XRMAQRFLKPTMHO-BOPFTXTBSA-N	288.302	4.162	30	50	CIEA	
CCOc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1	5073254	LZQVJXFFBXSFMM-LFYBBSHMSA-N	270.303	4.121	30	50	CIEA	
C=CCN(Cc1ccc(F)cc1)Cc1ccc(C(C)=O)cc1	55393633	IIAIYVYICNVARW-UHFFFAOYSA-N	297.373	4.217	30	50	CIEA	
C=CCn1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S	406025	DWHZDECQMUUDJV-UHFFFAOYSA-N	273.405	4.091	30	50	CIEA	
COc1cccc(/C=N/c2c(C)cc(C)cc2C)c1O	2167379	PGKDPXGHVZEQLU-VCHYOVAHSA-N	269.344	4.077	30	50	CIEA	
CCCCCCCCCCCC[n+]1ccn(C)c1	2585521	ILQHIGIKULUQFQ-UHFFFAOYSA-N	251.438	4.234	30	50	CIEA	in-vitro
CC1=CCCC(C)(C)[C@H]1/C=C/C(=O)CCN1CCCCC1	102193627	IZKOIFZVGOXIOX-BBVFFXRHSA-N	289.463	4.370	30	50	CIEA	
CC1=CC[C@H](/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)CC1	4990549	HYPLYHYRJADWPB-HKJJFUAXSA-N	273.336	4.129	30	50	CIEA	
O=C(/C=C/c1ccc(OC(F)F)cc1)c1cccs1	5770486	QAKWITRAJGQWPA-VMPITWQZSA-N	280.295	4.246	30	50	CIEA	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CB1OC(C)(C)C(C)(C)O1	169745968	GUIVFDQUMQHBCG-RWMBFGLXSA-N	264.218	4.151	30	50	CIEA	
Fc1cc(F)c(F)c(-c2c(F)c(F)cc(F)c2F)c1F	1627058	QWCHHUZAAGRHDB-UHFFFAOYSA-N	298.132	4.466	30	50	CIEA	
CC[C@H](C)[C@](C#N)(CCN(CC)CC)c1ccccc1	1649113	WQQPLWOAYDTFGS-FUHWJXTLSA-N	272.436	4.226	30	50	CIEA	
CC1=NN([C@@H](C#N)c2ccccc2C)[C@H](c2ccccc2)C1	4770783	FMMMGAISKPCMGY-OALUTQOASA-N	289.382	4.383	30	50	CIEA	
N#C[C@@]1(c2ccccc2)CCc2[nH]c3ccccc3c2C1	2472358	IIXVUYQOFORXFW-LJQANCHMSA-N	272.351	4.118	30	50	CIEA	
O=C1/C(=C\c2ccccc2)CCc2c1[nH]c1ccccc21	6927229	JCUHEMJWSFFFOR-OWBHPGMISA-N	273.335	4.380	30	50	CIEA	aggregator
CCCC1CCC(C2CCC(/C(N)=N/O)CC2)CC1	22781829	GIOWGZFSDVQWAG-UHFFFAOYSA-N	266.429	4.146	30	50	CIEA	
Cc1cccc(Cl)c1-c1nc2cc(C#N)ccc2[nH]1	67921141	VWLNEZAIMBDTTJ-UHFFFAOYSA-N	267.719	4.063	30	50	CIEA	
N#Cc1cccc(C2(/C(O)=N/CC3(C4CC4)CCC3)CC2)c1	328657142	OLIIKSIKYQLCJN-UHFFFAOYSA-N	294.398	4.127	30	50	CIEA	
CC1=C(C)O[C@](C)(C(=O)/C=C/c2ccccc2)CC1	275286	FNECYXBCOQYXIF-FVNWOWOISA-N	256.345	4.132	30	50	CIEA	
CSc1ccc(Oc2cccc(C(=O)CC#N)c2)cc1	42287	HXANCUOVCCKHQA-UHFFFAOYSA-N	283.352	4.297	30	50	CIEA	
N#Cc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1	6505814	UBJATVLWQFYMES-UHFFFAOYSA-N	291.137	4.117	30	50	CIEA	
CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N/O)cc2)cc1	451411	FGQIFPBWQHWYJO-XDHOZWIPSA-N	297.354	4.011	30	50	CIEA	
CC(C)(C)N/C(=C/C(=O)C(C)(C)C)c1ccccc1	5632340	BLERVPNFQFQKPI-WYMLVPIESA-N	259.393	4.031	30	50	CIEA	
N/N=C1\CCCc2c1[nH]c1ccc(C3CCCCC3)cc21	273221	PSOLFFUAWYTXCP-HEHNFIMWSA-N	281.403	4.215	30	50	CIEA	
C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	13468112	WRZFUOOSXMQGBT-ANNAOJKHSA-N	294.398	4.271	30	50	CIEA	
Nc1c(Cl)cc(/C=N/c2ccc(O)cc2)cc1Cl	670430009	NENCQRKLBIADHO-REZTVBANSA-N	281.142	4.032	30	50	CIEA	
COC(=O)c1cc2scc(-c3ccc(C#N)cc3)c2s1	1875290155	BAZJYUKDHQHMCK-UHFFFAOYSA-N	299.376	4.288	30	50	CIEA	
O=C1c2ccccc2[C@@]2(c3ccccc3)O[C@]12c1ccccc1	1233071	BSQKVWKWTYITQY-NHCUHLMSSA-N	298.341	4.052	30	50	CIEA	
CCCCCCCNC(=O)c1cccc(Cl)c1	100728102	SCYWBGROYTZINS-UHFFFAOYSA-N	253.773	4.040	30	50	CIEA	
C[C@](C#N)(Nc1ccc(Cl)cc1)c1cccs1	163432	BKBOOCHDAJZQDU-CYBMUJFWSA-N	262.765	4.252	30	50	CIEA	
CCN(CC)CC#C[C@](OC)(c1ccccc1)C1CCCC1	1813515	KCPRPKFASBASSR-FQEVSTJZSA-N	299.458	4.064	30	50	CIEA	
CCCc1ccc(C#Cc2ccc(OC)cc2)cc1	2525462	NPCKVHHCQBJJIS-UHFFFAOYSA-N	250.341	4.048	30	50	CIEA	
COc1ccc(/C=C/C(=O)c2ccncc2)c2ccccc12	4020206	ALBGDTTZLJJWIJ-SOFGYWHQSA-N	289.334	4.140	30	50	CIEA	
N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1	28951699	XAEJIFARBQJLML-UHFFFAOYSA-N	282.372	4.024	30	50	CIEA	in-vitro
CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1	2140878	XQRFASOUJIKXRE-UHFFFAOYSA-N	279.339	4.120	30	50	CIEA	
C=C(C)COc1ccccc1NC(=O)CCc1ccccc1	9822400	OCFQYSZZEOPCMT-UHFFFAOYSA-N	295.382	4.213	30	50	CIEA	
CCO[C@@H](CSc1ccc(C#N)c(Cl)c1)C1CC1	1875309039	NKMLKMXZPDFFBA-AWEZNQCLSA-N	281.808	4.119	30	50	CIEA	
COc1ccc(OC)c(/C=N/c2ccccc2Cl)c1	436343	ZWLSFCKVSMOSPM-LICLKQGHSA-N	275.735	4.108	30	50	CIEA	
N#Cc1c2ccccc2nc2ccc(Br)cc12	1848350234	UGBAKCWQKYMBDD-UHFFFAOYSA-N	283.128	4.022	30	50	CIEA	
C=CCOc1ccc(CN[C@H](C)c2ccccc2)cc1OC	4670796	STHNUNDEWILSQW-OAHLLOKOSA-N	297.398	4.111	30	50	CIEA	
C(=N/Cc1ccco1)\c1ccc(/C=N/Cc2ccco2)cc1	2166166	LWLKKQSBDFWVDJ-AYKLPDECSA-N	292.338	4.111	30	50	CIEA	
O=C(/C=C\C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1	31729065	KPBBTVNQTLCPTB-XEQVNJCQSA-N	279.295	4.047	30	50	CIEA	
CC1(C)[C@H]2CC[C@H](C2)[C@H]1CB1OC(C)(C)C(C)(C)O1	169745966	GUIVFDQUMQHBCG-FRRDWIJNSA-N	264.218	4.151	30	50	CIEA	
O=C1/C(=C/c2ccco2)CCC/C1=C\c1ccco1	4831593	KWHQMDCQGGHVJP-DCIPZJNNSA-N	254.285	4.093	30	50	CIEA	
CC(C)CN(CC(C)C)/C(S)=N/C1CCCCC1	8683719	RQQYMIYZTDXXRP-UHFFFAOYSA-N	270.486	4.219	30	50	CIEA	
Cc1ccc(N(CC(C)C)c2cncc(C#N)c2)cc1	2325821329	FYQVOUJQPVCSGG-UHFFFAOYSA-N	265.360	4.056	30	50	CIEA	
C=CCOc1ccccc1NC(=O)c1ccccc1Cl	9814970	SURRYDZKMUENTD-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
CC(C)N(CC[C@H](C#N)c1ccccc1Cl)C(C)C	39254053	ORSSVOYOHRFPIV-CQSZACIVSA-N	278.827	4.456	30	50	CIEA	
NN=C1CCCc2c1[nH]c1ccc(C3CCCCC3)cc21	252624658	PSOLFFUAWYTXCP-UHFFFAOYSA-N	281.403	4.215	30	50	CIEA	
Cc1cccc(CSc2nc3c(cc2C#N)CCC3)c1	968920	BDVITLAXEORYNX-UHFFFAOYSA-N	280.396	4.043	30	50	CIEA	
N#C[C@@H]1CCC[C@](Cc2ccccc2)(c2ccccc2)C1=O	1564917	ZXSFYIXLJPDABS-PXNSSMCTSA-N	289.378	4.060	30	50	CIEA	
N#Cc1ccccc1CN1CCCCC[C@H]1c1ccco1	77355778	QURDZKWEWPLHEY-KRWDZBQOSA-N	280.371	4.269	30	50	CIEA	
C=CCOc1cccc(C(=O)Nc2cccc(C)c2C)c1	4840998	HBCDMGZRCDBHHT-UHFFFAOYSA-N	281.355	4.121	30	50	CIEA	
CC1(C)CC(=O)C=C(Nc2ccc(F)c(Cl)c2)C1	2491631	QVRXIBRZRFFPKA-UHFFFAOYSA-N	267.731	4.164	30	50	CIEA	
CC[C@@H](C)N(Cc1ccc(C#N)cc1)C1CCCC1	55325116	PKURFUSOFHEYHM-CQSZACIVSA-N	256.393	4.101	30	50	CIEA	
CCOc1ccccc1N/C(S)=N/C1CCCCC1	8830296	CUUDOECMUOESMY-UHFFFAOYSA-N	278.421	4.116	30	50	CIEA	
O=C1/C(=C2\Nc3ccccc3S2)Sc2ccccc21	200866941	VRDWNRGWSQPRTP-PFONDFGASA-N	283.377	4.362	30	50	CIEA	
CCc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1	252503328	VBEKPFHDTTUSGX-MDWZMJQESA-N	293.366	4.104	30	50	CIEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@]21C	254556965	YNVGQYHLRCDXFQ-XHHHBCLVSA-N	284.443	4.314	30	50	CIEA	
CCCCCCCCCC[C@H](C(C)=O)C(=O)OCC	100161658	XTIHUENEZQMZSG-OAHLLOKOSA-N	270.413	4.286	30	50	CIEA	
C=CCc1cccc(C)c1OCCN1C[C@H](C)C[C@@H](C)C1	4905944	KEVGSSGBDNQOAR-HZPDHXFCSA-N	287.447	4.080	30	50	CIEA	
CC(=O)c1cccc(N/C=C\C(=O)c2ccc(C)cc2)c1	6533798	SAAAYWMBOGDZDR-KHPPLWFESA-N	279.339	4.006	30	50	CIEA	
Fc1ccc(C/N=C(/S)Nc2ccccc2Cl)cc1	8687480	YGFJLIIDCRUTAG-UHFFFAOYSA-N	294.782	4.377	30	50	CIEA	
C/C(=C\C(=O)c1ccc(F)cc1)c1ccc(F)cc1	13406736	ITEYXYGPRQAHQH-ZHACJKMWSA-N	258.267	4.251	30	50	CIEA	
CCCCCCCCCCCCCC(=O)N(C)CC(=O)O	100051646	NGOZDSMNMIRDFP-UHFFFAOYSA-N	299.455	4.231	30	50	CIEA	
C=CCSc1nnc(-c2ccccc2)n1-c1ccccc1	2059034	PEQDHNIAMHOURW-UHFFFAOYSA-N	293.395	4.212	30	50	CIEA	
N#Cc1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1	19995152	OVZYKXBIIGLLCH-UHFFFAOYSA-N	293.244	4.036	30	50	CIEA	in-vitro
SCCCOc1c(Cl)ccc2ccccc12	22780325	CUHUNTZZHVMYAZ-UHFFFAOYSA-N	252.766	4.192	30	50	CIEA	
CCCCCCCCCC(=O)c1ccc(O)c(O)c1	100684776	MAAOXUGFTUYHFV-UHFFFAOYSA-N	264.365	4.421	30	50	CIEA	
C=CCOc1ccccc1C(=O)Nc1ccc(C)cc1C	2835693	OZNOXPWXWSWTEH-UHFFFAOYSA-N	281.355	4.121	30	50	CIEA	
CCCCCCCCN[C@H](C)C[S@@](=O)c1ccccc1	102265259	USSPSSOSDYIKMG-UZLBHIALSA-N	295.492	4.133	30	50	CIEA	
C=CCc1c(C)nc(SC)nc1Nc1ccc(C)cc1	50945	RCYQOVZSENVUQP-UHFFFAOYSA-N	285.416	4.287	30	50	CIEA	
C=C[C@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C	519531	WNGKNBXEGIYGPF-YSVLISHTSA-N	258.361	4.270	30	50	CIEA	biogenic
COc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1	5753888	ZKXZXUXKAQAKSZ-LICLKQGHSA-N	259.736	4.408	30	50	CIEA	
CCCCCCCCCCCCN1CCOCC1	44265662	ZRIILUSQBDFVNY-UHFFFAOYSA-N	255.446	4.240	30	50	CIEA	
Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1Cl	86040458	VLHKSEWKEPRXDN-CXUHLZMHSA-N	274.707	4.307	30	50	CIEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)[nH]c1=S	31210	HZBJUXYKUJPFFA-UHFFFAOYSA-N	280.274	4.302	30	50	CIEA	in-vitro
Cc1cc(Cl)ccc1N=Cc1ccc2c(c1)OCO2	254757080	XETIDYKBCFKGJU-UHFFFAOYSA-N	273.719	4.128	30	50	CIEA	
C=CCSc1ccccc1C(=O)Nc1ccccc1F	6744618	JVFDIABNNASTDJ-UHFFFAOYSA-N	287.359	4.356	30	50	CIEA	
CCN(c1ccccc1)c1oc(-c2ccccc2)nc1C#N	2050024972	LBIRZLMELXDPMU-UHFFFAOYSA-N	289.338	4.371	30	50	CIEA	
C=CCc1cccc(C)c1OCCCN1CCC(C)CC1	3001193	FMLCDVJQQXPDGZ-UHFFFAOYSA-N	287.447	4.224	30	50	CIEA	
CCc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1	9142092	OXCGHFMBMAJXIM-UHFFFAOYSA-N	284.384	4.051	30	50	CIEA	
CCN(CC)c1ccc(/C(S)=N\Cc2ccccc2)cc1	13523005	BCGJDXZBLDYADU-UHFFFAOYSA-N	298.455	4.409	30	50	CIEA	
CCCC(=NNc1ncnc2ccccc12)c1ccccc1	245391969	SEYCAMBANDLHHR-UHFFFAOYSA-N	290.370	4.246	30	50	CIEA	
O=[N+]([O-])c1cccc(N=Cc2c(O)ccc3ccccc23)c1	254616202	GXQXBDUXCNDKBT-UHFFFAOYSA-N	292.294	4.204	30	50	CIEA	
COC[C@@H](Nc1cccc(C#N)c1)c1cccc(Cl)c1	1875268869	VCJNMDUHDHOUQH-MRXNPFEDSA-N	286.762	4.011	30	50	CIEA	
N#CCC(CC#N)C(c1ccccc1)c1ccccc1	1690901	NHOSDIPIEXZCIC-UHFFFAOYSA-N	260.340	4.262	30	50	CIEA	
Cc1cccc(N/C=C/C(=O)c2cccs2)c1C	8682706	XEZVLMLBZQVCKJ-CMDGGOBGSA-N	257.358	4.173	30	50	CIEA	
COc1ccccc1NC1=CC(=O)C[C@H](c2ccccc2)C1	8830233	KWCKRCWVFQQXOI-OAHLLOKOSA-N	293.366	4.138	30	50	CIEA	
C=C(C[Si](C)(C)C)[C@@H](OC(C)=O)C1CCCCC1	169836181	QMSUQEFGFMJUKW-OAHLLOKOSA-N	268.473	4.393	30	50	CIEA	
C=CCOc1ccccc1CNc1cccc(C)c1	2894163	KBVJPEWCWPCMML-UHFFFAOYSA-N	253.345	4.172	30	50	CIEA	
N#Cc1cnccc1OCc1ccc(-c2ccccc2)cc1	2325855714	MFUSZKLXBCJJFW-UHFFFAOYSA-N	286.334	4.199	30	50	CIEA	
C=CC[C@@H]1[C@H]2c3ccccc3[C@@H](C[C@H]2C)N1CC=C	239231211	VDISSRTUMNHMAB-BNEJOLLZSA-N	253.389	4.297	30	50	CIEA	
CC(C)c1ccc(/C=N/c2ccc(CC(=O)O)cc2)cc1	2546381	SMCANMPDXCHZEE-XDHOZWIPSA-N	281.355	4.188	30	50	CIEA	
N#CC1(c2ccccc2-c2ccc3c(c2)CCCO3)CC1	596637197	TWPKYNBBFNTOLQ-UHFFFAOYSA-N	275.351	4.234	30	50	CIEA	
O/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	5738729	OIAXIGUMTSUKII-VCHYOVAHSA-N	297.745	4.001	30	50	CIEA	
CCCCc1nc(N)c(C#N)c(-c2ccccc2)c1CCC	19608434	SSGLWMJQFLJMGT-UHFFFAOYSA-N	293.414	4.498	30	50	CIEA	
CCc1c(C)nc(SCc2ccccc2)c(C#N)c1C	3878872	GYDWGVRKPJIPEM-UHFFFAOYSA-N	282.412	4.425	30	50	CIEA	
C=C/C(O)=N/C1(/C(O)=N/Cc2cccs2)CCCCC1	328597237	GDHYCAUOFZJRAR-UHFFFAOYSA-N	292.404	4.050	30	50	CIEA	
Cc1snc(SCc2cccc(Cl)c2)c1C#N	3015829	BDQGOHFFIGOPOZ-UHFFFAOYSA-N	280.805	4.269	30	50	CIEA	
CCCCCCCCCCCCNCCC(=O)OCC	100921898	YDLAWDGMGXNINT-UHFFFAOYSA-N	285.472	4.450	30	50	CIEA	
Cc1cc(Cl)ccc1N=Cc1ccc(N(C)C)cc1	254871310	VOMIFQABAXADCU-UHFFFAOYSA-N	272.779	4.465	30	50	CIEA	
CCCOc1ccc(-c2cn(C(C)C)nc2C)cc1C#N	1875267550	SJTQRSXXLHFCSF-UHFFFAOYSA-N	283.375	4.100	30	50	CIEA	
CC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1	100499566	BWYALYCPNYTRIP-UDWIEESQSA-N	289.334	4.499	30	50	CIEA	
CC(=O)c1ccc(-c2nc(C(C)C)ccc2C#N)s1	426402004	QSCXREUHHYHSGA-UHFFFAOYSA-N	270.357	4.008	30	50	CIEA	
O=[N+]([O-])c1ccc(S/N=C/c2ccc(Cl)cc2)cc1	4831609	BVNAHYZIZGNKLK-OQLLNIDSSA-N	292.747	4.374	30	50	CIEA	
C/C(=N/Nc1nc2ccccc2s1)c1ccc(C)cc1	16677520	YORUQFAJOBESTQ-PDGQHHTCSA-N	281.384	4.441	30	50	CIEA	
C=CCN(Cc1ccc(C)s1)Cc1cc(F)ccc1O	55306857	XVNHMUXWSYHQCB-UHFFFAOYSA-N	291.391	4.089	30	50	CIEA	
CCC(CC)c1nnc(/N=C(\O)Oc2ccccc2)s1	151160	UKNWKIBYNQFWHF-UHFFFAOYSA-N	291.376	4.066	30	50	CIEA	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C#N)cc1F	4870099	RKLXSVPYIHTNAJ-GFCCVEGCSA-N	296.345	4.463	30	50	CIEA	
C=CCN(CC=C)CCOc1cc(Cl)ccc1Cl	20272227	KXLMRWULVWYUGP-UHFFFAOYSA-N	286.202	4.046	30	50	CIEA	
C[C@H]1C[C@@H](CC(=O)NC2(C#N)CCCCC2)CC(C)(C)C1	170620620	USVPQCTXTZMMKO-GJZGRUSLSA-N	290.451	4.182	30	50	CIEA	
N#C[C@H](c1ccccc1)c1ccc([C@H](O)c2ccccc2)cc1	2559837	PNIWDAPCEDFZST-NHCUHLMSSA-N	299.373	4.424	30	50	CIEA	
C[C@@H]1CCC[C@@H]1/N=C(/O)C1CCC(/N=C(/O)C2CC2)CC1	328777002	IHTMKQRYHXBDFU-WPPJOMGTSA-N	292.423	4.057	30	50	CIEA	
O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Cl)cc1	305353	RTQPWIIBVZLRMB-MDZDMXLPSA-N	275.710	4.288	30	50	CIEA	
CCCCCCCC(=O)CCc1ccc(O)c(OC)c1	1531857	CZNLTCTYLMYLHL-UHFFFAOYSA-N	278.392	4.263	30	50	CIEA	endogenous,in-man
Cc1cc(C#N)ccc1-c1cc(F)cc2cccnc12	1242474384	UHTDSNXAEVIMRL-UHFFFAOYSA-N	262.287	4.221	30	50	CIEA	
C=CCN(CC=C)C(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	16552031	KBNISGQJMMCIIA-AFGAAMFOSA-N	287.447	4.184	30	50	CIEA	
Cc1ccc(/N=C2\SCC(=O)N2c2ccc(C)cc2)cc1	100300038	FABLBZKZFNQMGH-ZCXUNETKSA-N	296.395	4.071	30	50	CIEA	
O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccccc1	4851636	ITZIQQNMTDHJTJ-DHZHZOJOSA-N	296.391	4.077	30	50	CIEA	
N#Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1	85476810	MNCADGADQJACCW-UHFFFAOYSA-N	263.218	4.124	30	50	CIEA	in-vitro
C/C(=C\C(=O)c1ccccc1)Nc1ccc(C)cc1	96006199	BABYPXFXJOEQKM-WYMLVPIESA-N	251.329	4.194	30	50	CIEA	
C=CCCCCC[C@]1(O)CCC=CCC[C@@]1(O)CC=C	101080554	PWKJCQXVDQIPKI-ROUUACIJSA-N	278.436	4.291	30	50	CIEA	
Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1F	65581	FLKBLMCFAWBRKD-CAOOACKPSA-N	292.697	4.446	30	50	CIEA	
O=C(/C=C/c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1	5128189	HNIRTLPJDDPNFR-RUDMXATFSA-N	287.702	4.144	30	50	CIEA	
C=C(C)C[C@@H](Nc1ccc(OC)cc1)c1ccco1	310701	XCCWMCURSMVEQG-OAHLLOKOSA-N	257.333	4.408	30	50	CIEA	
CCCC(Cl)=NOC(=O)Nc1cc(F)ccc1C	252430717	GXDTXGORRHGOBV-UHFFFAOYSA-N	272.707	4.035	30	50	CIEA	
O=[N+]([O-])c1ccc(/C=N/c2ccc3ccccc3c2)cc1	346946	KWECTSUSEYMVLE-LDADJPATSA-N	276.295	4.499	30	50	CIEA	
O=C(/C=C/c1ccccc1)c1ccc2c(c1)OCCCCO2	4011559	ODJXPHWGRAPWOE-CSKARUKUSA-N	294.350	4.134	30	50	CIEA	biogenic
CCCCCCCCCCCC(=O)OCCCN(C)C	100815942	XEPOUYIIPHGFKJ-UHFFFAOYSA-N	285.472	4.402	30	50	CIEA	
C=CCCCCC[C@]1(O)CCC=CCC[C@]1(O)CC=C	71786780	PWKJCQXVDQIPKI-MSOLQXFVSA-N	278.436	4.291	30	50	CIEA	
CCOc1ccc(N/C=C\C(=O)c2ccc(F)cc2)cc1	5067325	CESXHKZTNUDMPE-QXMHVHEDSA-N	285.318	4.033	30	50	CIEA	
Cc1ccc(C(=O)/C=C\Nc2ccc([N+](=O)[O-])cc2C)cc1	12437200	JVHGDYGJWPVZGP-KTKRTIGZSA-N	296.326	4.020	30	50	CIEA	
CCOc1ccc(/C=N/c2ccc(C(C)=O)cc2)cc1	100010577	HCDYNBNSFSMUIM-LDADJPATSA-N	267.328	4.039	30	50	CIEA	
N#Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@H](c1ccccc1)N2	103907914	QTHUJUTZPFTCCI-ZYSHUDEJSA-N	290.366	4.193	30	50	CIEA	
C=C(C)CC[C@H](C)N[C@@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	244882721	XXGQHGQYXPGDMQ-RTDFAQLBSA-N	291.479	4.041	30	50	CIEA	
O=C1C=C[C@H]2C=C[C@H]1[C@H]1[C@@H]2C2=C([C@H]3CC[C@H]2C3)C12CCCC2	257358860	WVHARIACSCLREL-SYODGCEPSA-N	292.422	4.460	30	50	CIEA	
C=C(C)CC[C@@H](C)N[C@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	244882719	XXGQHGQYXPGDMQ-FSLMHTPDSA-N	291.479	4.041	30	50	CIEA	
CC1(C)OB([C@@H]2C[C@H]2c2ccccc2Cl)OC1(C)C	306433078	VRUOABSEWNCALW-NWDGAFQWSA-N	278.588	4.290	30	50	CIEA	
Cc1ccc(N=CC=C2OC(C)(C)C(C)(C)O2)cc1	254841234	OUAQYQWTAODQIW-UHFFFAOYSA-N	259.349	4.143	30	50	CIEA	
CCCCCCCCOc1ccccc1NC(C)=O	2167300	FBPDBKGLSMIYPL-UHFFFAOYSA-N	263.381	4.384	30	50	CIEA	
CN(C)/C=C/C(=O)c1ccc(Sc2ccccc2)cc1	1024430	NUXZDMZXNXBJMX-OUKQBFOZSA-N	283.396	4.096	30	50	CIEA	
CC(C)c1ccccc1NC1=CC(=O)CC(C)(C)C1	8683585	WKWFUAIPKCKDQQ-UHFFFAOYSA-N	257.377	4.495	30	50	CIEA	
Cc1c(Cl)cccc1Nc1ccc([N+](=O)[O-])cc1C#N	8731123	DBKHBPWVZVOLIA-UHFFFAOYSA-N	287.706	4.172	30	50	CIEA	
Cc1ccc(/N=C/c2c(O)c(O)cc3ccccc23)cc1	825166420	NWFHDLQCFBMYQX-YBFXNURJSA-N	277.323	4.310	30	50	CIEA	
CSc1sc(C#N)c(N)c1-c1ccc(Cl)cc1	338999	XRBRPSZALNFIEV-UHFFFAOYSA-N	280.805	4.244	30	50	CIEA	
N#Cc1ccc(-c2csc(-c3ccccc3)n2)cc1	387400	MEXCTKMEZWHRDK-UHFFFAOYSA-N	262.337	4.349	30	50	CIEA	
O=C(/C=C(\Nc1ccccc1)c1ccccc1)C(F)(F)F	2298057	XVJAELZOUWJPDB-KAMYIIQDSA-N	291.272	4.271	30	50	CIEA	
C#C[C@H](OC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C)/C(C)=C/CC	78422057	YUGWDVYLFSETPE-YFEHBSAISA-N	274.404	4.126	30	50	CIEA	in-vitro
C=C/C(O)=N/Cc1nc2c(s1)C[C@@H](c1ccccc1)CC2	328598309	LCWOAMFXIGSCTO-ZDUSSCGKSA-N	298.411	4.058	30	50	CIEA	
C=CCSc1ncnc2sc3c(c12)CC[C@@H](C)C3	1778579	AHUYKEVPTMRQTH-SECBINFHSA-N	276.430	4.094	30	50	CIEA	
CCCCCCCN1C2=NCCCN2c2ccccc21	1796143	NBRRQUKYSKMPCJ-UHFFFAOYSA-N	271.408	4.043	30	50	CIEA	
CCCCCCCC(=O)Nc1ccc(OCC)cc1	3080979	LFOLSYVNDLMNLN-UHFFFAOYSA-N	263.381	4.384	30	50	CIEA	
C=C(C)[C@H]1CC=C(CN2CCN(c3ccccc3)CC2)CC1	3684081	MOKRMRFQHJXPRV-IBGZPJMESA-N	296.458	4.111	30	50	CIEA	
C=CCN(CC=C)CCOc1ccc([C@@H](C)CC)cc1	20272237	JRSJKYFLBAEVLD-INIZCTEOSA-N	273.420	4.253	30	50	CIEA	
C=CC[C@H]1C=CC[C@H](CC=C)N1Cc1cnn(C(C)C)c1	1616157916	NIFXWRYMRUZGLT-ROUUACIJSA-N	285.435	4.115	30	50	CIEA	
N#Cc1c(-c2cccs2)cc(C(F)(F)F)[nH]c1=S	2549425	BBYPCRAVQCXOKF-UHFFFAOYSA-N	286.303	4.363	30	50	CIEA	
Fc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1	5331339	LGXWVNVCPIIGPD-KEBDBYFISA-N	299.736	4.473	30	50	CIEA	
C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccco1	9011771	KAVXFKBRXKJHRF-ADLMAVQZSA-N	294.354	4.111	30	50	CIEA	
CCCCCc1ccc(-c2ccc(/C(N)=N/O)cc2)cc1	16310914	QRJXZENJTCKVIV-UHFFFAOYSA-N	282.387	4.181	30	50	CIEA	
CC1(C)OB([C@H]2CC23CCCCCC3)OC1(C)C	725354172	XRZQGZWFTSXXTA-LBPRGKRZSA-N	250.191	4.193	30	50	CIEA	
N#Cc1ccc(Oc2cccc(C(F)(F)F)c2)cc1	169525	QAEJDCVHJBSIKH-UHFFFAOYSA-N	263.218	4.369	30	50	CIEA	
CC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)o1	364585	NWYKRLGWSOOLMV-FARCUNLSSA-N	291.144	4.311	30	50	CIEA	
COc1ccc(C(=O)/C=C/Nc2c(C)cccc2C)cc1	305584	ODFVZNKSQFPXID-VAWYXSNFSA-N	281.355	4.121	30	50	CIEA	
Oc1ccc2ccccc2c1C=Nc1cccnc1Cl	252678340	FBULRFHNUBCFOH-UHFFFAOYSA-N	282.730	4.344	30	50	CIEA	
O=C1/C(=C/c2cccc(O)c2)Oc2c1ccc1ccccc21	1775964836	HBBRGNXOWKSOIH-BOPFTXTBSA-N	288.302	4.162	30	50	CIEA	
CN(C)c1ccc(/C=C2/Sc3ccccc3C2=O)cc1	63139	SKGMGVZAQKNZAU-LFIBNONCSA-N	281.380	4.082	30	50	CIEA	
N#Cc1cnccc1SCc1ccc(C2CC2)cc1	2325756197	KIHBYXRSUOLLQR-UHFFFAOYSA-N	266.369	4.123	30	50	CIEA	
N#C[C@@]1(c2ccccc2)OC1(c1ccccc1)c1ccccc1	1731367	JAJRCAWRXJTAKO-FQEVSTJZSA-N	297.357	4.379	30	50	CIEA	
CCOc1ccc(C(=O)/C=C/c2ccccc2F)cc1	4612881	XLROXJKHOIAHTM-FMIVXFBMSA-N	270.303	4.121	30	50	CIEA	
CC(C)(C#N)c1ccc(-c2cccc3c(=N)cc[nH]c23)cc1	426429856	SKWHAQRHWHELQJ-UHFFFAOYSA-N	287.366	4.116	30	50	CIEA	
CCc1cccc(CC)c1/N=C/c1ccccc1[N+](=O)[O-]	2171629	PORHVKYQBQOEPG-LDADJPATSA-N	282.343	4.470	30	50	CIEA	
C/C(=C\C(=O)c1ccccc1)Nc1cccc(F)c1	6492607	WJBAKYWQFKSYBQ-ZRDIBKRKSA-N	255.292	4.024	30	50	CIEA	
Cc1sc(N)c(C#N)c1-c1ccc(C(C)C)cc1	34146	NIELXFAAYLXVMB-UHFFFAOYSA-N	256.374	4.301	30	50	CIEA	
COc1ccc(/C=C/C(=O)c2ccc(SC)cc2)cc1	4252637	MYUPRWVGCQUDEX-LFYBBSHMSA-N	284.380	4.313	30	50	CIEA	
C=CCOc1ccc(CN[C@@H](C)c2ccccc2)cc1	6586024	KEYFJLJHCAAQGQ-HNNXBMFYSA-N	267.372	4.102	30	50	CIEA	
CN1/C(=C/C=Nc2ccccc2)Sc2ccccc21	334156946	WPAWCEDYOJAKSM-FXFGGDGISA-N	266.369	4.472	30	50	CIEA	in-vitro
O=C1C[C@@H](c2ccccc2)CC2=C1C=Nc1ccccc1N2	100096814	AVZHPRSGDWHVBF-AWEZNQCLSA-N	288.350	4.215	30	50	CIEA	
CCCOC(=O)[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1	1908708288	CIDQULHMLCIPQQ-MSOLQXFVSA-N	293.366	4.031	30	50	CIEA	
Cc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)c(C)c1	588456	XWIFMVCWXLCYIA-UHFFFAOYSA-N	284.384	4.106	30	50	CIEA	
N#Cc1ccccc1[C@H](C#N)c1c(F)cccc1Cl	3133310	HWGIPEYIUDRZJO-LBPRGKRZSA-N	270.694	4.006	30	50	CIEA	
CCSc1ccccc1C(=O)Nc1ccc(CC#N)cc1	8040756	IHSYKIZTJGYDHV-UHFFFAOYSA-N	296.395	4.117	30	50	CIEA	
Fc1ccc(C2CCC(=NOCc3cccnc3)CC2)cc1	2325727592	MFMLXIQNDDJHCV-UHFFFAOYSA-N	298.361	4.451	30	50	CIEA	
CSc1ccc(/C=N/c2ccc(C#N)cc2)cc1	288357	JSODSZFMAYWENS-GZTJUZNOSA-N	252.342	4.031	30	50	CIEA	
O=C1C=C(Nc2ccccc2F)C[C@H](c2ccccc2)C1	449625	ROOAAVAGBSVNJK-AWEZNQCLSA-N	281.330	4.268	30	50	CIEA	
N#Cc1c(Br)cccc1Nc1ccccc1	95495721	TZQRKEIZKGHNMX-UHFFFAOYSA-N	273.133	4.064	30	50	CIEA	
C=CCOc1cccc(C(=O)Nc2ccccc2Cl)c1	2877064	QKAGUXTZLJGXOH-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
C=CCOc1ccccc1CNc1cccc(F)c1	2894155	KOVTYUSPIUSMTI-UHFFFAOYSA-N	257.308	4.003	30	50	CIEA	
C=CCc1cc(C(=O)Nc2cccc(C)c2C)ccc1OC	14399430	IGMHDHVHCDCGFL-UHFFFAOYSA-N	295.382	4.293	30	50	CIEA	
C/C(=C/C(=O)c1cccnc1)Nc1cc(C)ccc1Cl	101153138	YDHBDYATJZEVRP-XFXZXTDPSA-N	286.762	4.242	30	50	CIEA	
COc1ccc2c(c1)CC/C(=C\c1ccccc1F)C2=O	5008655	XGOXIXYINYEYQA-GXDHUFHOSA-N	282.314	4.047	30	50	CIEA	
O=C1Nc2c(Cl)cccc2/C1=N/c1ccccc1Cl	5731323	QKSMVWCRWOZARU-UHFFFAOYSA-N	291.137	4.066	30	50	CIEA	
OC(=C\C=C\Nc1ccccc1)/C=N/c1ccccc1	100498473	AODMFXLIWQBNQE-HNTVFQAMSA-N	264.328	4.457	30	50	CIEA	
C=CCC[C@@H](CC)Nc1ccc2c(c1)CCC(=O)N2CC	129414325	JOHWUMVNKWMSDW-OAHLLOKOSA-N	286.419	4.142	30	50	CIEA	
C=CCc1ccccc1OCCCOc1cccc(OC)c1	2983663	HQDNUXVUBWOMGI-UHFFFAOYSA-N	298.382	4.272	30	50	CIEA	
CC(C)=NOC(=O)Nc1cc(C(F)(F)F)ccc1Cl	4776462	NAOTWWVDIKBWNL-UHFFFAOYSA-N	294.660	4.303	30	50	CIEA	
Cc1cc(/C=N/Nc2nc3ccccc3s2)cc(C)c1O	4646732	VNFQRXORMCVGIY-RQZCQDPDSA-N	297.383	4.065	30	50	CIEA	
CC#CC(=O)N(C)[C@H](c1csc2ccccc12)[C@H]1C[C@@H]1C	1875363220	GWPUUTBECXDPFU-YEWDVWPNSA-N	297.423	4.080	30	50	CIEA	
CC(C)[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	208357497	ACYGRPVWJQOCHH-LBPRGKRZSA-N	250.191	4.000	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(F)c(C)c1	5060781	RJZVMTFUNIHEID-PKNBQFBNSA-N	273.307	4.234	30	50	CIEA	
Cc1cc(Cl)ccc1Nc1ccc([N+](=O)[O-])cc1C#N	8147137	BZXSIIKOFBAQID-UHFFFAOYSA-N	287.706	4.172	30	50	CIEA	
CCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)C	100690096	FCRWJSVSCZSSKM-MRXNPFEDSA-N	286.480	4.155	30	50	CIEA	
CCCCCCCCC[C@@H](C)N(C)C(=O)CN1CCCC1	101014492	LLDZJBCARZMJQN-QGZVFWFLSA-N	296.499	4.070	30	50	CIEA	
O=C1CCCC2=C1[C@H](c1cccs1)Nc1ccccc1N2	106599	GYLAABIXMKDEBS-KRWDZBQOSA-N	296.395	4.334	30	50	CIEA	
Cc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1	18086624	MSWFRFRONWUZAO-ZHACJKMWSA-N	271.747	4.457	30	50	CIEA	
COc1ccc(-c2cc(C3CC3)nc(SC)c2C#N)cc1	67496	UKBIASAYNBNROA-UHFFFAOYSA-N	296.395	4.228	30	50	CIEA	
Cc1ccc([C@@H](CC#N)[C@H]2CCOC(C)(C)C2)cc1	209690	ZYSJXLPRIKDDAZ-JKSUJKDBSA-N	257.377	4.198	30	50	CIEA	
Cc1nc2cc(-c3ccc(F)c(C#N)c3)ccc2s1	1235894935	WLNSCEOYZIAMDT-UHFFFAOYSA-N	268.316	4.283	30	50	CIEA	
C=CCCCC(=O)Nc1ccc(Cl)cc1Cl	2810270	WIDKQKVNLITZSQ-UHFFFAOYSA-N	258.148	4.288	30	50	CIEA	
O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccoc1	5671045	IYRODEMINSZQLO-SNAWJCMRSA-N	266.218	4.195	30	50	CIEA	
C[Si](C)(C)C#Cc1cccc(C#C[Si](C)(C)C)c1	169746863	ASZOZZMGMNVKDV-UHFFFAOYSA-N	270.524	4.144	30	50	CIEA	
Fc1ccnc(N=C(c2ccccc2)c2ccccc2)c1	220109922	DYYDMDXSAYEECR-UHFFFAOYSA-N	276.314	4.390	30	50	CIEA	in-vitro
CCCCCCCCOc1ccc(NC(C)=O)cc1	2167303	HMPTWPNTOGSDBF-UHFFFAOYSA-N	263.381	4.384	30	50	CIEA	
C=CCNCCOc1ccc(C(C)(C)c2ccccc2)cc1	3002273	JJASTWDKIAYLRV-UHFFFAOYSA-N	295.426	4.167	30	50	CIEA	
O=C1C=C(Nc2ccc(F)cc2)C[C@H](c2ccccc2)C1	5224651	YJQGARCXOJCGFL-AWEZNQCLSA-N	281.330	4.268	30	50	CIEA	
C=CCCCCC[C@@]12CCCC[C@@H](CC1)S2(=O)=O	43199199	ZJUUHSFZMRRNHO-LSDHHAIUSA-N	270.438	4.013	30	50	CIEA	
N#CCSC(=S)N(c1ccccc1)c1ccccc1	86012852	MYKFCCXEAFCDMK-UHFFFAOYSA-N	284.409	4.366	30	50	CIEA	
CCOc1ccc(N/C=C\C(=O)c2ccc(C)cc2)cc1	100822568	FTMYQTAAUNZKHT-SEYXRHQNSA-N	281.355	4.202	30	50	CIEA	
COc1cc(OC)c(N=Cc2ccc(F)cc2)cc1Cl	254424309	XBJFQXCRROQJOG-UHFFFAOYSA-N	293.725	4.247	30	50	CIEA	
Cc1noc(C)c1C(C)(C)/C(O)=N/[C@@H]1CC12CCCCC2	330268393	IPPXHMANFNEKOM-CYBMUJFWSA-N	290.407	4.248	30	50	CIEA	
C=C(C)COc1cc2oc(=O)c(C)c(C)c2cc1Cl	1164925	AAKVPSVEMDRAJJ-UHFFFAOYSA-N	278.735	4.018	30	50	CIEA	
O=C(/C=C/c1ccc2ccccc2n1)c1ccc(F)cc1	125219764	BEOQSMDSXXCTKL-VAWYXSNFSA-N	277.298	4.270	30	50	CIEA	
Cc1cccnc1S[C@@H](C#N)CCc1ccccc1	1473039897	BPUCJZDGWHOHNT-OAHLLOKOSA-N	268.385	4.007	30	50	CIEA	
C(=N/Nc1ccc2ccccc2n1)\c1ccc2ccccc2n1	3897150	UQGUOWJOTRYOQP-DEDYPNTBSA-N	298.349	4.229	30	50	CIEA	
COc1ccccc1-c1ccc(/C=C/C(=O)c2ccco2)o1	4152222	WGLMQGIZIZYWJI-CSKARUKUSA-N	294.306	4.444	30	50	CIEA	
N#Cc1ccccc1Oc1ccc(Br)cc1	20077506	QTPCNKOBARGZNB-UHFFFAOYSA-N	274.117	4.113	30	50	CIEA	
N#Cc1cc(-c2ccnc(C(F)F)c2)ccc1C1CC1	725273657	SQWPPTMHUIQUQI-UHFFFAOYSA-N	270.282	4.435	30	50	CIEA	
Cc1cccnc1S[C@H](C#N)CCc1ccccc1	1473039896	BPUCJZDGWHOHNT-HNNXBMFYSA-N	268.385	4.007	30	50	CIEA	
Cc1ccc([C@H](CC#N)[C@H]2CCOC(C)(C)C2)cc1	209694	ZYSJXLPRIKDDAZ-HOTGVXAUSA-N	257.377	4.198	30	50	CIEA	
C=C(C)[C@H]1CC=C(CNc2cc(OC)cc(OC)c2)CC1	757569	KREWWTZPMRUVQB-HNNXBMFYSA-N	287.403	4.418	30	50	CIEA	
c1cc(/N=C2/CCCCCN2)ccc1/N=C1/CCCCCN1	3196101	BMSAFTYQNBMZHK-UHFFFAOYSA-N	298.434	4.074	30	50	CIEA	
C[C@@H]1CCC[C@](C#N)(NC(=O)c2csc3ccccc23)C1	116805842	QKTOZWFGZBXBBO-PXAZEXFGSA-N	298.411	4.104	30	50	CIEA	
CC1(C)OB([C@@H]2C[C@H]2c2cccc(Cl)c2)OC1(C)C	206077179	GGZDAJIXTUNNRK-QWHCGFSZSA-N	278.588	4.290	30	50	CIEA	
O=[N+]([O-])c1cc(/C=N/c2ccc(F)cc2)ccc1Cl	292126	DHLQBEXNFLYBKT-LZYBPNLTSA-N	278.670	4.138	30	50	CIEA	
CCCCCCCCCc1ccc(OCC(=O)O)cc1	95696872	NISAHDHKGPWBEM-UHFFFAOYSA-N	278.392	4.443	30	50	CIEA	in-vitro
C#CCOc1ccccc1NCc1ccc([C@@H]2C[C@@H]2C)o1	170599592	YXWQXAXKPFPYLX-DZGCQCFKSA-N	281.355	4.027	30	50	CIEA	
N#CC1(c2ccc(F)c(Br)c2)CCCCC1	260349960	OZDSQBSHNCKRLX-UHFFFAOYSA-N	282.156	4.314	30	50	CIEA	
Cc1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1C	475466	LXPBTNZRVPWDHE-MDZDMXLPSA-N	269.319	4.251	30	50	CIEA	
C=CCc1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	1678899	SJKFNIODBSUYID-ACCUITESSA-N	294.350	4.043	30	50	CIEA	
C=C(C[C@H](Cc1ccccc1)C(=O)O)c1ccccc1	4029161	XXOHUPMQAJBCRI-QGZVFWFLSA-N	266.340	4.033	30	50	CIEA	
C=CC1(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)CCC1	2325820184	DYJKTPWVQLKJKR-CTYIDZIISA-N	289.806	4.059	30	50	CIEA	
CCCC(=O)C1=C(Nc2ccccc2)CC(C)(C)CC1=O	287244	PQNQEHPDGRLRDZ-UHFFFAOYSA-N	285.387	4.111	30	50	CIEA	
C=CCN(C(=S)c1ccccc1)c1ccccc1	409945	OONSQDRTHRKGNH-UHFFFAOYSA-N	253.370	4.055	30	50	CIEA	
O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1	1081487	BNHFGYIPXPENKA-YDWXAUTNSA-N	270.278	4.261	30	50	CIEA	in-vitro
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)o1	95117738	HLEUJYQDXICCJN-GFCCVEGCSA-N	292.338	4.117	30	50	CIEA	
Clc1ccccc1/N=C1\NCCCC12CCCC2	96027783	PBFKHDHMCKEOSQ-UHFFFAOYSA-N	262.784	4.314	30	50	CIEA	
N#Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccccc1)N2	103907909	QTHUJUTZPFTCCI-AYOQOUSVSA-N	290.366	4.193	30	50	CIEA	
Cc1sc(N)c(C#N)c1-c1ccc(CC(C)C)cc1	2584872	XYYGRLZKMGSDBJ-UHFFFAOYSA-N	270.401	4.376	30	50	CIEA	
C/C(=N\c1ccccc1C(F)(F)F)c1cccnc1	5494759	VKCGDPJHQHRGPY-VXLYETTFSA-N	264.250	4.241	30	50	CIEA	
C(/C=C\c1ccccc1)=NN=C/C=C\c1ccccc1	254763438	MIBXLDBZXACZIE-GJPLRWGCSA-N	260.340	4.470	30	50	CIEA	
Cc1sc2nc(N)c(C#N)c(-c3ccccc3)c2c1C	19335069	BUXRGYFTPIIALQ-UHFFFAOYSA-N	279.368	4.034	30	50	CIEA	
CC1(C)OB(/C=C/c2ccc(C(F)(F)F)cc2)OC1(C)C	169747126	ICHUCLGNVHZZQF-MDZDMXLPSA-N	298.113	4.350	30	50	CIEA	in-vitro
CCC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)cc2)CC1	238809195	LXVTVIQMKOLVSY-CTYIDZIISA-N	271.360	4.070	30	50	CIEA	
CC(O)=Nc1ccccc1-c1noc(-c2cc(C)oc2C)n1	328593776	HOPNAETTZVAWOW-UHFFFAOYSA-N	297.314	4.221	30	50	CIEA	
N#Cc1cccc(N[C@H](C[C@@H]2CCOC2)c2ccccc2)c1	584908574	CHFCLQPFUOKNLZ-QFBILLFUSA-N	292.382	4.138	30	50	CIEA	
CCCCCCCCCC(=O)c1ccc(O)cc1O	8383155	YEKIKCBSXLCQDX-UHFFFAOYSA-N	264.365	4.421	30	50	CIEA	
COc1ccc(C2=CC(=O)C[C@H](c3ccccc3)C2)cc1	397469	MMVJJVYMEZCERX-MRXNPFEDSA-N	278.351	4.225	30	50	CIEA	
C=CCN(CC=C)CCCCOc1ccc(Cl)cc1	3002092	QXJNAXNCXAYLMK-UHFFFAOYSA-N	279.811	4.173	30	50	CIEA	
Oc1cccc(/N=C/c2c(O)ccc3ccccc23)c1	100248222	YQOYKUDGUDTBLW-WOJGMQOQSA-N	263.296	4.002	30	50	CIEA	
CC(C)(C)c1cncc(/C=C2\CCc3scnc3C2=O)c1	2325771021	QNGAMCGOGXEZJI-WUXMJOGZSA-N	298.411	4.048	30	50	CIEA	
CC(C)[C@@H]1CC[C@@H](C)/C(=C/c2ccc(N(C)C)cc2)C1=O	32606311	WOUXIPVDQBXMCH-UIAIXCAPSA-N	285.431	4.407	30	50	CIEA	
C/C(NC1CCCCC1)=C1\Sc2ccccc2C1=O	100095271	ZCRXEJHPMMRJJT-LFIBNONCSA-N	273.401	4.129	30	50	CIEA	
Clc1ccc(/N=C/c2ccccc2Cl)nc1	100404520	UDKRHLNHFADDRZ-VIZOYTHASA-N	251.116	4.139	30	50	CIEA	
CC(C)c1ccc(NC2=CC(=O)CC(C)(C)C2)cc1	617011	LMXARVLWRNTTDS-UHFFFAOYSA-N	257.377	4.495	30	50	CIEA	
C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1	4547224	ODOWVDWRSHDFOA-GZTJUZNOSA-N	273.405	4.277	30	50	CIEA	
N#Cc1c(Cl)cccc1[C@H](C#N)c1ccc(F)cc1	1391589	GLPUYCDUKNZMMA-CYBMUJFWSA-N	270.694	4.006	30	50	CIEA	
CCC[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	5194047	RQYKRFGOGGJDJY-AWEZNQCLSA-N	284.403	4.336	30	50	CIEA	
O=C(Nc1ccc(Cl)c(Cl)c1)ON=C1CCCC1	5344232	SXXOXPPMVLZRPU-UHFFFAOYSA-N	287.146	4.472	30	50	CIEA	
Cc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)o1	27723	QFMMHKROEJKOPV-XSFVSMFZSA-N	288.350	4.460	30	50	CIEA	
Cc1ccc(CSc2nc(C)cc(C)c2C#N)cc1	131046	VYZATTIQTWEGCK-UHFFFAOYSA-N	268.385	4.171	30	50	CIEA	
O=[N+]([O-])c1ccccc1S/N=C\C(Cl)(Cl)Cl	4530577	FBQZLKZYHRLNEW-XGICHPGQSA-N	299.566	4.043	30	50	CIEA	
O=C(/C=C/c1c(F)c(F)c(F)c(F)c1F)c1ccccc1	6338065	JIOFBHNILKPQLI-VOTSOKGWSA-N	298.210	4.278	30	50	CIEA	
CN(/N=C/c1sc2ccccc2c1O)c1ccccc1	4154943	IJDRJSKUVBLQOG-GZTJUZNOSA-N	282.368	4.077	30	50	CIEA	
C[C@@H](c1ccc(-c2ccc(C#N)nc2)cc1)N1CCCCC1	65526330	KCBFWLGKPHBZMA-HNNXBMFYSA-N	291.398	4.167	30	50	CIEA	
O=C1C(=Cc2ccc(OC(F)F)cc2)Cc2ccccc21	2040455029	MGHFGSGYLQNPKD-UHFFFAOYSA-N	286.277	4.110	30	50	CIEA	
CCC(Nc1ccccc1C)=C1C(=O)CC(C)(C)CC1=O	294447	ZWJQXYJLUHRXNL-UHFFFAOYSA-N	285.387	4.029	30	50	CIEA	
COc1cc(C#N)cc(Cl)c1OC/C=C/c1ccccc1	2876080	IECXIEKQZXGRQI-VMPITWQZSA-N	299.757	4.312	30	50	CIEA	
C/C(=N\Nc1nnc(Cl)c2ccccc12)c1ccccc1	4474868	SDNMZBJJMVNHDA-WOJGMQOQSA-N	296.761	4.119	30	50	CIEA	
CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	4953074	WECPPTHNJWHQCM-NYYWCZLTSA-N	299.757	4.195	30	50	CIEA	
COc1ccc2ccc(C(=O)/C=C/c3ccncc3)cc2c1	4007341	AVVKUWJOAPKHCE-FARCUNLSSA-N	289.334	4.140	30	50	CIEA	
N#Cc1cccnc1-c1ccccc1OCc1ccccc1	32586959	BXSVLAWICPHLQX-UHFFFAOYSA-N	286.334	4.199	30	50	CIEA	
C=CC[C@@]1(c2ccccc2)C(=S)N(C)c2ccccc21	252536278	IBBDTAIXUNJNKP-SFHVURJKSA-N	279.408	4.326	30	50	CIEA	
C=C1C[C@H]2[C@@H](CC[C@@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12	334161479	BFYIZQONLCFLEV-SQOWSMRPSA-N	296.410	4.030	30	50	CIEA	
C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1Cl	390201	JFJLSDDHJZFNFX-UHFFFAOYSA-N	295.773	4.440	30	50	CIEA	
N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(F)cc1	390822283	XFXQCJYSJYKDSA-UHFFFAOYSA-N	298.264	4.262	30	50	CIEA	
C=CCC1(N(Cc2ccccc2)C(C)=O)CCCCC1	323640	HTEYGNVMFVTMJH-UHFFFAOYSA-N	271.404	4.314	30	50	CIEA	
CCCCCCCNC(=O)c1ccc(C)c(Cl)c1	2862764	CHDDSDMCVZWZFM-UHFFFAOYSA-N	267.800	4.349	30	50	CIEA	
COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	4252526	KGKFNDADSPFRCJ-NYYWCZLTSA-N	272.731	4.245	30	50	CIEA	in-vitro
CCCCCCCCSc1nnc(S)s1	100074663	SGPWFGFUABWPHC-UHFFFAOYSA-N	262.469	4.279	30	50	CIEA	
Cc1nc(N2CCc3ccccc3[C@@H]2C)c(Cl)cc1C#N	461933379	FSKILTRBLFGIHL-LBPRGKRZSA-N	297.789	4.039	30	50	CIEA	
COc1ccc(/C=N/c2cc(Cl)ccc2C)cc1	2162014	CHPHJDUJCSNIME-LICLKQGHSA-N	259.736	4.408	30	50	CIEA	
C=C/C(O)=N/[C@@H](C)c1ccc(Oc2cccnc2)c(F)c1	328599286	RGDPFCXRXDRXFB-NSHDSACASA-N	286.306	4.217	30	50	CIEA	
N#Cc1cc(-c2cc(F)cc3cccnc23)cn1C(F)F	1506421504	IHMJTZJFPIQFLC-UHFFFAOYSA-N	287.244	4.109	30	50	CIEA	
Fc1ccc(CO/N=C2/CCC[C@H](c3cccnc3)C2)cc1	2325749269	XGOKEPUMMMAOFB-BAOKRACBSA-N	298.361	4.451	30	50	CIEA	
CCN(Cc1ccncc1)/C(S)=N/c1c(C)cccc1C	8682916	QOSYQFJHTMXZRO-UHFFFAOYSA-N	299.443	4.138	30	50	CIEA	
CC1=NN([C@@H](C#N)c2ccccc2C)[C@@H](c2ccccc2)C1	12867960	FMMMGAISKPCMGY-MOPGFXCFSA-N	289.382	4.383	30	50	CIEA	
CCCCc1ccc(/N=C/c2ccccc2O)cc1	101073521	SOFZORBDWLDPNC-QGOAFFKASA-N	253.345	4.485	30	50	CIEA	
Cc1cccc(N=CC=C2OC(C)(C)C(C)(C)O2)c1	263592208	NZCGKUQFRUXAGS-UHFFFAOYSA-N	259.349	4.143	30	50	CIEA	
CCOc1cc(C#N)cc(Cl)c1OCCC(C)C	4813579	CRCAAIMFXCXPPL-UHFFFAOYSA-N	267.756	4.035	30	50	CIEA	
CCCSC1=N/C(=C\C=C\c2ccccc2)C(=O)S1	15016482	BWESBBOGNKDUHA-AWTKBBGNSA-N	289.425	4.356	30	50	CIEA	
Cc1[nH]c2ccc(Cl)cc2c1/C=N/OCc1cccnc1	2325701022	CVULUEAQGYTIAO-DJKKODMXSA-N	299.761	4.075	30	50	CIEA	
CCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1	5042027	BYCJROPMFZAFJO-VAWYXSNFSA-N	285.343	4.185	30	50	CIEA	
C[C@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CCCCC1	426628148	FLUXHMVILKZXKZ-OAHLLOKOSA-N	291.398	4.167	30	50	CIEA	
C#CCCCC1(CCCCCCCCC(=O)O)N=N1	1501018200	ZEQAKJQGNZZNHP-UHFFFAOYSA-N	264.369	4.157	30	50	CIEA	
CC1(C)C(O)=Nc2cc(/C(O)=N/CC3(C4CC4)CC3)ccc21	328996441	ULDYDSPWWFDLFI-UHFFFAOYSA-N	298.386	4.061	30	50	CIEA	
N#Cc1ccc(-c2ccc(Br)s2)s1	41391148	OHVCHDZJRUEOKH-UHFFFAOYSA-N	270.176	4.111	30	50	CIEA	
CCCCCCCCCCCCCS(=O)(=O)OC	97977037	QWFBKMRMXLMMOK-UHFFFAOYSA-N	278.458	4.274	30	50	CIEA	
N#Cc1ccccc1CSc1nc2ccccc2s1	187890	JXDFCPFDCFADDW-UHFFFAOYSA-N	282.393	4.460	30	50	CIEA	
N#C[C@@H](c1ccccc1)c1ccc([C@H](O)c2ccccc2)cc1	3133313	PNIWDAPCEDFZST-LEWJYISDSA-N	299.373	4.424	30	50	CIEA	
N#Cc1ccc2c(c1)[C@@H]1OCCC[C@H]1[C@@H](c1ccccc1)N2	222365081	QTHUJUTZPFTCCI-KFKAGJAMSA-N	290.366	4.193	30	50	CIEA	
Cc1nc2cc(-c3ccc(C#N)cc3C)ccc2s1	1242474465	VSACTJUQCXUMJH-UHFFFAOYSA-N	264.353	4.452	30	50	CIEA	
Oc1ccc(O)c([S@+]2CCC[C@@H](C3CCCCC3)C2)c1	4084812	UNLLYVYAZQIRIP-JLTOFOAXSA-O	293.452	4.065	30	50	CIEA	
CCOc1ccccc1/C=C/C(=O)c1cccs1	5006611	ZLXNRNSMBBYDFQ-MDZDMXLPSA-N	258.342	4.043	30	50	CIEA	
CC(C)Oc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1	334160779	MJUYGFVDXBDDRU-GZTJUZNOSA-N	284.315	4.133	30	50	CIEA	
N#Cc1cccc(SC[C@@H]2CC[C@H](C3CC3)O2)c1Cl	1190158259	PARAEFBRTAKXQX-QWHCGFSZSA-N	293.819	4.261	30	50	CIEA	
C=CC[C@@H]1C=CC[C@@H](CC=C)N1Cc1cnn(C(C)C)c1	1506422264	NIFXWRYMRUZGLT-QZTJIDSGSA-N	285.435	4.115	30	50	CIEA	
N#C[C@H](c1ccc(Cl)nn1)c1c(Cl)cccc1Cl	167816	PFYNTACQTVXRTH-SSDOTTSWSA-N	298.560	4.092	30	50	CIEA	biogenic
C=C[C@](C)(O)C[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C	239309715	HTYVNKCNBDAITQ-UWAKZDDMSA-N	294.479	4.307	30	50	CIEA	biogenic
CCc1cccc(C)c1NC(=O)ON=C1CCCCC1	4775532	GZFJEIANFHGQBR-UHFFFAOYSA-N	274.364	4.426	30	50	CIEA	
CC1(C)OB(c2ccc(C3CCCCC3)cc2)OC1(C)C	169807405	TYHPJCMZSCFGIX-UHFFFAOYSA-N	286.224	4.034	30	50	CIEA	in-vitro
Cc1ccc([N+](=O)[O-])cc1/N=C/c1c[nH]c2ccccc12	62768	IGEMHBGBZMCGBH-VCHYOVAHSA-N	279.299	4.135	30	50	CIEA	
COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	126468	DTKZJSCQDPXIJP-XNTDXEJSSA-N	268.337	4.025	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(F)c1	2993357	INWOQAMNPUJIHK-JLHYYAGUSA-N	269.319	4.333	30	50	CIEA	
C/C(=N\O)c1cc(/N=N/c2ccccc2)c(C)cc1O	5538665	GZFCILPWHLOEQG-WWWFFXTOSA-N	269.304	4.314	30	50	CIEA	
C=C(C)COc1ccc2c(CCCC)cc(=O)oc2c1C	2998546	BNVQTVGONOUOIY-UHFFFAOYSA-N	286.371	4.399	30	50	CIEA	
COCCC[C@H](Nc1cccc(C#N)c1)c1ccc(F)cc1	585135267	ZHFQUZSHZOPMID-SFHVURJKSA-N	298.361	4.277	30	50	CIEA	
CCOc1cc(C#N)ccc1OCc1ccc(Cl)cc1	2879115	XVGQRTBIAUPYJL-UHFFFAOYSA-N	287.746	4.189	30	50	CIEA	
C=C(C)COc1ccc2c(Cc3ccccc3)noc2c1	11853877	LKPZRSKYWNGVDV-UHFFFAOYSA-N	279.339	4.374	30	50	CIEA	biogenic
C/C(=N/NC(=S)Nc1cccc(C)c1)c1ccc(C)cc1	12403843	XPVNNQBLCXFJEH-RGEXLXHISA-N	297.427	4.014	30	50	CIEA	
C=CCc1ccccc1OCCCN1CCCCCC1	2838984	MUOZAELRIWYPOH-UHFFFAOYSA-N	273.420	4.060	30	50	CIEA	
CSCc1ccc(-c2ccc(C(C)(C)C#N)cc2)nc1	426517598	PIYFNXWYWAFDOC-UHFFFAOYSA-N	282.412	4.413	30	50	CIEA	
N#Cc1c[nH]c2ncc(-c3csc(C(F)F)c3)cc12	2325862640	AWFNIUNSFLHKIE-UHFFFAOYSA-N	275.283	4.101	30	50	CIEA	
O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccco1	4076143	FUTIGWMEGQUQIF-CSKARUKUSA-N	264.280	4.436	30	50	CIEA	
Cc1ccc2nc(SCc3ccccc3C#N)[nH]c2c1	18227590	STCZSSBMSNFHLE-UHFFFAOYSA-N	279.368	4.035	30	50	CIEA	
Cc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1	467726	OTYCRDSNRVOPTQ-UHFFFAOYSA-N	295.367	4.195	30	50	CIEA	
C[C@H]1CCC[C@](C#N)(NC(=O)c2csc3ccccc23)C1	116805846	QKTOZWFGZBXBBO-SJCJKPOMSA-N	298.411	4.104	30	50	CIEA	
OC1=N[C@H](/C(O)=N/C[C@@H]2C[C@H]2C2CCCCC2)CCCC1	329265986	CQAWMBHYKAAGBL-KKUMJFAQSA-N	292.423	4.058	30	50	CIEA	
C[C@@H](c1ccc(-c2ncccc2C#N)cc1)N1CCCCC1	426537724	PSPRAKBMPGPJIK-HNNXBMFYSA-N	291.398	4.167	30	50	CIEA	
C=CCc1cc(C)ccc1OCCCN1CCC[C@@H](C)C1	2822963	WEBNNNVPGDEYBB-QGZVFWFLSA-N	287.447	4.224	30	50	CIEA	
C[C@@H]1CCC[C@@](C#N)(NC(=O)c2csc3ccccc23)C1	116805839	QKTOZWFGZBXBBO-SJKOYZFVSA-N	298.411	4.104	30	50	CIEA	
CN(C)c1ccc(C=Nc2ccc(Cl)cc2)cc1	254523024	PWFDYJSIDJXQFU-UHFFFAOYSA-N	258.752	4.157	30	50	CIEA	
Cc1cc(C)cc(N/C(S)=N\Cc2ccc(F)cc2)c1	8684796	KRFARVYYEIJXSQ-UHFFFAOYSA-N	288.391	4.340	30	50	CIEA	
O=C(/C=C\c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1	25666791	ZRHDHSKYOFPGOJ-YFHOEESVSA-N	287.702	4.144	30	50	CIEA	
COc1ccc(C(=O)/C=C/Nc2cc(C)ccc2C)cc1	305669	SWTLOSRFBHJWOI-ZHACJKMWSA-N	281.355	4.121	30	50	CIEA	
C#C[C@](O)(c1ccc(Oc2ccccc2)cc1)C(C)(C)C	397652	ZDTXNENPXAORHZ-IBGZPJMESA-N	280.367	4.346	30	50	CIEA	
C=CCNCCCCOc1cc(C(C)C)ccc1C	3003704	MTZNSWCIXGISEU-UHFFFAOYSA-N	261.409	4.053	30	50	CIEA	
N#Cc1cc(-c2cccc(C(F)(F)F)c2)cnc1Cl	3133664	BSYZQLCFAIBBIZ-UHFFFAOYSA-N	282.652	4.292	30	50	CIEA	
CCOc1ccccc1/C=C/C(=O)c1ccc(C)cc1	4582927	SOAAPUAQAQAWLI-OUKQBFOZSA-N	266.340	4.290	30	50	CIEA	
O=C1C=C(Nc2cccc(Cl)c2Cl)CCC1	33893670	OTTPFCJTQXRWHO-UHFFFAOYSA-N	256.132	4.042	30	50	CIEA	
Cc1cccc2c1OC/C(=C\c1ccc(Cl)cc1)C2=O	43761373	BPLGAVCJZADYCW-UKTHLTGXSA-N	284.742	4.307	30	50	CIEA	
CC(=O)/C(=C/Nc1ccccc1)C(=S)Nc1ccccc1	100068025	BVMGLFSTQCIUBI-VBKFSLOCSA-N	296.395	4.011	30	50	CIEA	
CCCCCCCCCC[C@@H](C(C)=O)C(=O)OCC	100161655	XTIHUENEZQMZSG-HNNXBMFYSA-N	270.413	4.286	30	50	CIEA	
CC/C(C)=N/Nc1nc(-c2ccccc2)c(C)s1	5061195	RDXYJJXWOKJWSR-MHWRWJLKSA-N	259.378	4.316	30	50	CIEA	
C[C@@H](OC(=O)CCC1CCCC1)C(O)=Nc1ccccc1	328589515	MJWATIFJASFXFU-CYBMUJFWSA-N	289.375	4.177	30	50	CIEA	
CC(C)c1ccc(/C=C2/CC/C(=C\C=N\N(C)C)C2=O)cc1	585145846	KVIWVTPHLAEZCT-QZFRUPGFSA-N	296.414	4.030	30	50	CIEA	
Oc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1	101076	PQSMXZWBTGBSCT-FRKPEAEDSA-N	282.126	4.155	30	50	CIEA	
COc1cccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)c1	449045	PJBLOJOJORBSEQ-OAHLLOKOSA-N	293.366	4.138	30	50	CIEA	
Cc1nc2c(cc1C(=O)/C=C/c1ccccc1F)CCCC2	3997224	NRMSIMVNYDOYBH-ZHACJKMWSA-N	295.357	4.304	30	50	CIEA	
O=C1/C(=C\c2cc(Cl)ccc2O)Sc2ccccc21	16524252	ZBPVKLJXLCRLGJ-RIYZIHGNSA-N	288.755	4.375	30	50	CIEA	
CCCCCCCCCCCCOC(=O)[C@H](C)N(C)C	100043105	HSMMSDWNEJLVRY-INIZCTEOSA-N	285.472	4.401	30	50	CIEA	in-vitro
CCCCN=C1C=C(NCCCC)c2ccccc21	2052019305	CABIGGVIZZWFSL-UHFFFAOYSA-N	256.393	4.020	30	50	CIEA	
CC(C)(C#N)c1ccc(-c2nccc3ncccc23)cc1	2356156643	LJFOQHAYYWUWBD-UHFFFAOYSA-N	273.339	4.098	30	50	CIEA	
C=CCOc1cccc(/C=C/C(=O)c2ccc(C)cc2)c1	5068566	TWUHZHSEOWBRPC-FMIVXFBMSA-N	278.351	4.456	30	50	CIEA	
C=CCSc1ccccc1C(=O)Nc1ccccc1	6743300	OBHSUYQYFKSNQW-UHFFFAOYSA-N	269.369	4.217	30	50	CIEA	
CCc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1	474148	WPKKGLHAIBHYLQ-MDZDMXLPSA-N	287.309	4.336	30	50	CIEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccccc1F	6492610	MOEQPSXEGDQRLB-VAWYXSNFSA-N	255.292	4.024	30	50	CIEA	
CCCCc1ccc(/N=C/c2ccc(OC)cc2O)cc1	100014218	DFUYRNLWIOXVQP-CPNJWEJPSA-N	283.371	4.494	30	50	CIEA	
CCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)s1	169904283	FWZQTJFOKCBQGX-UHFFFAOYSA-N	294.269	4.170	30	50	CIEA	in-vitro
COc1ccc2cc(C#C[Si](C)(C)C)ccc2c1	170162178	CIRBLQJTKYVIDP-UHFFFAOYSA-N	254.405	4.077	30	50	CIEA	
C=CCSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)S1	4845119	UXAQAZJUYVEVIM-FLIBITNWSA-N	295.816	4.230	30	50	CIEA	
CCOc1ccc(/N=C/Nc2ccc(OCC)cc2)cc1	13126271	ALWBDOJIWNSQAQ-UHFFFAOYSA-N	284.359	4.256	30	50	CIEA	
SCCCCCCCCCCCn1ccnc1	71773476	QBAITUUPZOBZFD-UHFFFAOYSA-N	254.443	4.324	30	50	CIEA	
CC(/C=C/c1ccccc1)=N\Nc1ccc([N+](=O)[O-])cc1	12343304	YKLYFBYBGMTURT-UBFQYUKBSA-N	281.315	4.096	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccccc1F)C2	100261844	DRANHXWAADSRNU-YVEFUNNKSA-N	273.351	4.147	30	50	CIEA	
Cc1cc(C)c(C#N)c(SC/C=C/c2ccccc2)n1	2500609	DMTTXJMXFQDEJS-RMKNXTFCSA-N	280.396	4.376	30	50	CIEA	
Cn1cc([C@H](CC#N)c2ccccc2)c2ccccc21	2548267	FHQTYDOFVFKUSD-OAHLLOKOSA-N	260.340	4.224	30	50	CIEA	
CC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1	2143183	HBIOGMSFDFPLMI-LICLKQGHSA-N	257.720	4.293	30	50	CIEA	
CN1/C(=C/C(=O)c2cccs2)Sc2ccccc21	4746671	JMBZNSQGQKVUPF-ZROIWOOFSA-N	273.382	4.014	30	50	CIEA	
COc1c(Cl)cccc1NC(=O)ON=C1CCCCC1	4774992	DJJPZPTXEYICHP-UHFFFAOYSA-N	296.754	4.217	30	50	CIEA	
C=CCc1ccccc1CNCCc1ccc2[nH]ccc2c1	2325825641	YGJOODDFRKHPTF-UHFFFAOYSA-N	290.410	4.229	30	50	CIEA	
N#C[C@@H](c1ccc(Cl)nn1)c1c(Cl)cccc1Cl	167814	PFYNTACQTVXRTH-ZETCQYMHSA-N	298.560	4.092	30	50	CIEA	biogenic
Brc1cccc(/N=C/c2ccccc2)c1	3091524	VDPUMIMWQUCITF-XNTDXEJSSA-N	260.134	4.200	30	50	CIEA	
C[C@H]1CCC[C@@](C#N)(NC(=O)c2csc3ccccc23)C1	116805840	QKTOZWFGZBXBBO-YVEFUNNKSA-N	298.411	4.104	30	50	CIEA	
CC1=NN([C@H](C#N)c2ccccc2)[C@H](c2ccccc2)C1	229921286	HGBQDGFEQHUTSS-ZWKOTPCHSA-N	275.355	4.074	30	50	CIEA	
CCn1cc(CN2CCCCC[C@@H]2c2ccco2)cc1C#N	72146674	RXLXXUGKYUGRAF-QGZVFWFLSA-N	297.402	4.090	30	50	CIEA	
CC[C@]1(C)C[C@@](CC#N)(c2ccc(C)cc2)CCO1	171754	CSNZYKGDMZNTDC-SJORKVTESA-N	257.377	4.126	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1cccc2ccccc12	395071	VRYIEHCDHBWVEC-UHFFFAOYSA-N	266.344	4.046	30	50	CIEA	
Oc1ccc(O)c([S@@+]2CCC[C@@H](C3CCCCC3)C2)c1	4084809	UNLLYVYAZQIRIP-VLIAUNLRSA-O	293.452	4.065	30	50	CIEA	
N#C[C@H](Nc1ccc(F)c(Cl)c1)c1cccs1	4106580	IZZSFTVEYLBJQZ-NSHDSACASA-N	266.728	4.217	30	50	CIEA	
O=C1C=C[C@H]2C=C[C@H]1[C@@H]1[C@H]2C2=C([C@H]3CC[C@H]2C3)C12CCCC2	257358861	WVHARIACSCLREL-URVWZVLASA-N	292.422	4.460	30	50	CIEA	
C=CCOc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	6743495	KBAPLNYNDRARBB-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
Clc1ccc(/C=N/Nc2ccccc2)c(Cl)c1	4128389	IWZKRFCQRXJQIZ-CXUHLZMHSA-N	265.143	4.439	30	50	CIEA	
Cc1cccnc1/N=C(\S)Nc1ccc(F)c(Cl)c1	18085035	JVYUNNPBWUKJBE-UHFFFAOYSA-N	295.770	4.212	30	50	CIEA	
N#Cc1c(N)nc2c(c1-c1ccc(F)cc1)CCCCCC2	19733083	HQRWFIGJGXVWFA-UHFFFAOYSA-N	295.361	4.001	30	50	CIEA	
CC(C)c1ccoc1C(O)=Nc1cnc(C(C)(C)C)nc1	330464722	FEUXVWTZFCFOOB-UHFFFAOYSA-N	287.363	4.127	30	50	CIEA	
Cc1ccc(Cl)cc1NC(=O)Nc1ccc(C#N)cc1	398045	NRGCAJNYFUFVLV-UHFFFAOYSA-N	285.734	4.164	30	50	CIEA	
O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O	4836747	SDJKQYUTPDOVQI-JLHYYAGUSA-N	274.319	4.442	30	50	CIEA	
Cc1ccc(-c2[nH]c(=S)c(C#N)c3c2CCCC3)cc1	8462605	WSBLVDBNRGBMFY-UHFFFAOYSA-N	280.396	4.470	30	50	CIEA	
C=C1C[C@@]2(CC)CCCN3CC[C@@H]4c5ccccc5N1[C@@H]4[C@H]32	936069033	NZYGLFJBQFPUIE-BTHPGYMESA-N	294.442	4.141	30	50	CIEA	
CCCCCCNC1=C(C(=O)CCC)C(=O)CC(C)(C)C1	100319167	LAEIQQFBPVXYNQ-UHFFFAOYSA-N	293.451	4.169	30	50	CIEA	biogenic
C=C[C@](C)(O)C[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C	239309716	HTYVNKCNBDAITQ-WAARBJQMSA-N	294.479	4.307	30	50	CIEA	biogenic
O=C1C(O)=C(CCC[C@@H]2CC=CCC2)C(=O)c2ccccc21	402471	OUZGKDMYPJCZEZ-CYBMUJFWSA-N	296.366	4.404	30	50	CIEA	
CCCCC(=O)[C@H](C#N)c1ccc(Cl)cc1Cl	3132211	JDZHLCOSHMHRES-LLVKDONJSA-N	270.159	4.360	30	50	CIEA	
Cc1cc(C)c(OCC(O)=Nc2c(C)ccnc2C)c(C)c1	328594912	FXALGGRPYUERKD-UHFFFAOYSA-N	298.386	4.291	30	50	CIEA	
Cc1ccc(Cl)c(NC2=CC(=O)CC(C)(C)C2)c1	304553	RCICOYCTOLSBRZ-UHFFFAOYSA-N	263.768	4.333	30	50	CIEA	
C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc3sccc3c2)C1	328819925	PRHQDURTUIFRIU-SJKOYZFVSA-N	298.411	4.104	30	50	CIEA	
CC#CC(=O)N(C)[C@H](c1csc2ccccc12)[C@@H]1C[C@H]1C	1875363217	GWPUUTBECXDPFU-DFHBCGBQSA-N	297.423	4.080	30	50	CIEA	
N#CCCc1cccc(NC(=O)Nc2cccc(Cl)c2)c1	2143505	OIIDGVMVNKUOQV-UHFFFAOYSA-N	299.761	4.440	30	50	CIEA	
C=CCSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1	3462378	VWVJCRDRPBWJGH-LCYFTJDESA-N	289.425	4.193	30	50	CIEA	
CC1(C)C[C@](CC#N)(Cc2ccccc2Cl)CCO1	5478244	TVSMFBZCRBZSRA-INIZCTEOSA-N	277.795	4.372	30	50	CIEA	
Cc1nc2cc(-c3cc(F)cc(C#N)c3)ccc2s1	64859665	WDHYUBIJZHYUOV-UHFFFAOYSA-N	268.316	4.283	30	50	CIEA	in-vitro
CSC(=CC(=O)c1ccccc1Cl)SC	4106627	MNKQALXLMAXQAL-UHFFFAOYSA-N	258.795	4.090	30	50	CIEA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	253532761	AEMFNILZOJDQLW-LHHMMCJZSA-N	286.415	4.087	30	50	CIEA	
Cc1cc(C)cc(N/C(S)=N\Cc2cccs2)c1	8683590	QNJLLOLLEVWEEM-UHFFFAOYSA-N	276.430	4.263	30	50	CIEA	
CCn1ncc(Cl)c1/C=C/C(=O)c1ccc(Cl)cc1	6490068	MFXSVQPQMVILDO-BQYQJAHWSA-N	295.169	4.106	30	50	CIEA	
c1ccc(CO/N=C2\C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)cc1	1615574304	JDWFHCIBKNXTJP-AJQLRTJZSA-N	255.361	4.015	30	50	CIEA	
Cc1sc(N)c(C#N)c1-c1ccc(Cl)cc1Cl	34147	DVRYKVWTRFDYHC-UHFFFAOYSA-N	283.183	4.484	30	50	CIEA	
COc1cccc(/C=N/c2cccc(Cl)c2C)c1O	65147	JRYMTWGULWQHDP-RQZCQDPDSA-N	275.735	4.113	30	50	CIEA	
C=C(C)C[C@H](NCc1ccco1)c1ccc(OC)cc1	209343	NROBDEBYLPIACA-KRWDZBQOSA-N	271.360	4.085	30	50	CIEA	
SC(/N=N/c1ccccc1)=N/Nc1ccccc1	95915047	UOFGSWVZMUXXIY-BMRADRMJSA-N	256.334	4.083	30	50	CIEA	in-vitro
N#CC1(c2cccc(-c3cccc4c3OCCCO4)c2)CC1	596642429	WKNZGOPKXOOPND-UHFFFAOYSA-N	291.350	4.070	30	50	CIEA	
N#Cc1c(F)cccc1[C@H](C#N)c1ccccc1Cl	1397755	ZNYUZZSCBAESOX-LBPRGKRZSA-N	270.694	4.006	30	50	CIEA	
N#C[C@H]1CCC[C@](Cc2ccccc2)(c2ccccc2)C1=O	1564919	ZXSFYIXLJPDABS-XLIONFOSSA-N	289.378	4.060	30	50	CIEA	
O/C(=N/c1ccc(Cl)c(Cl)c1)NCc1ccccc1	12376380	GRXQHQFVEWVTFZ-UHFFFAOYSA-N	295.169	4.329	30	50	CIEA	
N#Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1	108623	XYSTVRVOZCXCTB-UHFFFAOYSA-N	277.245	4.156	30	50	CIEA	
C=CC[C@@H](NCc1ccccc1)c1ccc(OC)cc1	323629	PNQQJVPBIIAECA-GOSISDBHSA-N	267.372	4.102	30	50	CIEA	
C=CCNC(=O)Nc1c(C(C)C)cccc1C(C)C	2171930	ZSZOUXIFNOWNDZ-UHFFFAOYSA-N	260.381	4.241	30	50	CIEA	
Cc1nnc(-c2ccc(C(C)(C)C#N)cc2)c2ccccc12	216479033	WMCKKCAUEIEJSO-UHFFFAOYSA-N	287.366	4.406	30	50	CIEA	
CCCCCCC[n+]1ccc(-c2ccncc2)cc1	2504710	WYJGWFYJRVCTAW-UHFFFAOYSA-N	255.385	4.007	30	50	CIEA	
COc1ccc(Cl)cc1NC(=O)ON=C1CCCCC1	4793241	YHCFBJROXHKQCI-UHFFFAOYSA-N	296.754	4.217	30	50	CIEA	
O=C(/C=C\c1ccccc1)c1ccc(Br)cc1	17286721	QMHDTKUBDZUMNH-WDZFZDKYSA-N	287.156	4.345	30	50	CIEA	
CCCc1nc(N)c(C#N)c(-c2ccccc2Cl)c1CC	19608444	LDULAPNRKRWBIK-UHFFFAOYSA-N	299.805	4.371	30	50	CIEA	
O=C(/C=C/c1ccccc1)c1ccc(Br)cc1	4242086	QMHDTKUBDZUMNH-IZZDOVSWSA-N	287.156	4.345	30	50	CIEA	in-vitro
CC[C@H](C)c1ccc(N/C(S)=N\Cc2cccnc2)cc1	8682716	IFPNYWCLSNACNP-ZDUSSCGKSA-N	299.443	4.493	30	50	CIEA	
C#C[C@H](Nc1ccnc2c(C)c(C)ccc12)C1CCC1	2325852706	PGDCUWNTKQGVCB-INIZCTEOSA-N	264.372	4.065	30	50	CIEA	
CCOc1ccc2ccccc2c1/C=N/c1nccs1	131374	XASXPCXCRKWAKX-WOJGMQOQSA-N	282.368	4.446	30	50	CIEA	
COc1ccccc1/C=C/C=C1\CCc2ccccc2C1=O	984264	RTNBCGXABAEILH-PNTUOKEUSA-N	290.362	4.464	30	50	CIEA	
CCCCCCCCC(=O)NCc1ccc(OC)cc1	1623667	LAOPYCHFTQZMDR-UHFFFAOYSA-N	277.408	4.062	30	50	CIEA	
CC(=O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1	100287790	OLBUQQPDGSJGTI-UDWIEESQSA-N	289.334	4.499	30	50	CIEA	
C=CCc1cccc(CNc2cnc3ccccc3c2)c1O	206241	IIWDRUGTHNBQSJ-UHFFFAOYSA-N	290.366	4.281	30	50	CIEA	
COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1	293537	FGYUIVYDRBJTNP-CXUHLZMHSA-N	290.706	4.007	30	50	CIEA	
CCc1c(C)sc(NC(=O)c2ccccc2C)c1C#N	311598	VGXZHYDUEGBBOB-UHFFFAOYSA-N	284.384	4.051	30	50	CIEA	
CCCCCCCCCC(=O)c1ccc(O)c(O)c1O	1718859	ZPMQGTUVDYNEHO-UHFFFAOYSA-N	280.364	4.127	30	50	CIEA	in-vitro
O=C1/C(=C\Nc2cc(Cl)ccc2O)CCc2ccccc21	6112441	RTZCEOWJYYUELC-BENRWUELSA-N	299.757	4.171	30	50	CIEA	
FC(F)(F)c1cccc(N/C(S)=N\C2CCCC2)c1	8684867	GITKAIGUCWKQQC-UHFFFAOYSA-N	288.338	4.346	30	50	CIEA	
CC(=O)Nc1scc(-c2ccc(CC(C)C)cc2)c1C#N	12382392	JJUHZAPWTJHPJC-UHFFFAOYSA-N	298.411	4.444	30	50	CIEA	
C=C1C[C@@]2(CC)CCCN3CC[C@H]4c5ccccc5N1[C@@H]4[C@H]32	936069034	NZYGLFJBQFPUIE-FRYIKTPZSA-N	294.442	4.141	30	50	CIEA	
CC(C)Cc1ccc(CN2CCC[C@](C)(C#N)C2)s1	826679705	RXJPAHDHQIEKPP-MRXNPFEDSA-N	276.449	4.072	30	50	CIEA	
COc1cccc(/C=N/c2ccc(Cl)c(Cl)c2)c1O	297635	ONIHMPMDJNAWRN-CAOOACKPSA-N	296.153	4.458	30	50	CIEA	
COc1ccc([C@H]2CC(=O)C=C(Nc3ccccc3)C2)cc1	337461	RMAUBCCLYIXBTM-OAHLLOKOSA-N	293.366	4.138	30	50	CIEA	
C=CCc1cc(Cl)ccc1OCCN1CCCCCC1	4978783	PMJMDJONRDANAR-UHFFFAOYSA-N	293.838	4.323	30	50	CIEA	
C[C@H]1CC(=O)C=C(Nc2ccccc2C(F)(F)F)C1	5211410	CBEDYMZEHXJGDE-SECBINFHSA-N	269.266	4.000	30	50	CIEA	
FC(F)(F)c1cccc(N=Cc2ccc3c(c2)OCO3)c1	254877775	QMRSQQBLRLTVPR-UHFFFAOYSA-N	293.244	4.185	30	50	CIEA	
N#CCCCc1cccc(OCc2ccccc2)c1	143520716	XFCJXFKDDDBBPN-UHFFFAOYSA-N	251.329	4.112	30	50	CIEA	
CCCCCCCC[C@@]1(C(=O)OC)CCCCC1=O	390824715	POJCZXHHFSZUPV-MRXNPFEDSA-N	268.397	4.040	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2cccc(SC)c2)cc1	8041512	ONSBCOUVLKFFIN-UHFFFAOYSA-N	299.395	4.226	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(C(C)=O)c1)C2	100255521	ILQSEBPZWDXUTJ-HNAYVOBHSA-N	297.398	4.210	30	50	CIEA	
CCCC(CCC)C(O)=Nc1cc(O)cc(OC)c1	328591555	HIXXDQLWGSLGLN-UHFFFAOYSA-N	265.353	4.205	30	50	CIEA	
C=CCC(N)(CC=C)c1ccc(C(N)(CC=C)CC=C)cc1	4177856	VLHJPKBKGFHYDC-UHFFFAOYSA-N	296.458	4.299	30	50	CIEA	
O=C(O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1	4794941	FFSUIMOLMFMASL-CAOOACKPSA-N	294.137	4.442	30	50	CIEA	
CCn1c(-c2cccc(C3CC3)c2)nc2cc(C#N)ccc21	1875279195	BGOPQXBBZVWIDC-UHFFFAOYSA-N	287.366	4.472	30	50	CIEA	
CCOc1ccccc1N/C(C)=C/C(=O)c1ccccc1	2994339	JGIIZFSGTNNNDF-BUHFOSPRSA-N	281.355	4.284	30	50	CIEA	
C=C(Br)Cn1c(C(C)C)nc2ccccc21	509821	FMKSYOSHTHGXHQ-UHFFFAOYSA-N	279.181	4.068	30	50	CIEA	
C=CCn1c(-c2csc3c2CCCCC3)n[nH]c1=S	19737339	QVBYKDHQMHWPQW-UHFFFAOYSA-N	291.445	4.124	30	50	CIEA	
Oc1ccc2ccccc2c1/C=N/c1ccc(F)cc1	95919524	XMAKMVMGFLCDJA-YBFXNURJSA-N	265.287	4.435	30	50	CIEA	
C#CCOc1ccccc1NCc1ccc([C@H]2C[C@H]2C)o1	170599589	YXWQXAXKPFPYLX-HIFRSBDPSA-N	281.355	4.027	30	50	CIEA	
N#Cc1cc(-c2cc(F)cc3cccnc23)ccc1F	1235894102	DITIFBXYHAXFET-UHFFFAOYSA-N	266.250	4.052	30	50	CIEA	
Cc1ccc(-c2c3c([nH]c(=S)c2C#N)CCCC3)cc1	279098	WJBJNTBRHJTFGW-UHFFFAOYSA-N	280.396	4.470	30	50	CIEA	
C[C@H](C(=O)c1ccc(-c2ccccc2)cc1)[n+]1ccccc1	1955941	XFUOWSIVPDOZPZ-MRXNPFEDSA-N	288.370	4.085	30	50	CIEA	
CC(C)(C)N/C(=C\C(=O)c1ccccc1)c1ccccc1	15777715	LWUNWNQROCKPJK-VKAVYKQESA-N	279.383	4.299	30	50	CIEA	
CCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)C	100690099	FCRWJSVSCZSSKM-INIZCTEOSA-N	286.480	4.155	30	50	CIEA	
C=CCN(Cc1ccccc1)Cc1cnc2ccccc2c1	253397369	YJNIZEWQFLEMDI-UHFFFAOYSA-N	288.394	4.423	30	50	CIEA	
CCN1/C(=C\C=Nc2ccccc2)Oc2ccccc21	254378951	OVGXYOVQSWFWGU-KUHOPJCQSA-N	264.328	4.149	30	50	CIEA	
Cc1ccc(C)c2c(C)c(/C(O)=N/[C@H](C)c3ncc[nH]3)oc12	328592143	AAIPWBGTFNBARR-GFCCVEGCSA-N	297.358	4.147	30	50	CIEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Br	2545345	DONVNRFILRLHJB-UHFFFAOYSA-N	296.967	4.024	30	50	CIEA	in-vitro
C=C1[C@@H]2C[C@H]3[C@H](C(C)C)CC[C@]3(C)C[C@@H]2[C@]1(C)CO	71786661	HPZZGUZZCLHEOD-UXJCHEOYSA-N	262.437	4.270	30	50	CIEA	
O=C(Nc1ccccc1)O/N=C/c1c(F)cccc1Cl	280812	JFWIURJIFNFOOI-RQZCQDPDSA-N	292.697	4.062	30	50	CIEA	
O=C1C=C(Nc2cc(C(F)(F)F)ccc2Cl)CCC1	40488500	QNFFRBZULKFNNC-UHFFFAOYSA-N	289.684	4.408	30	50	CIEA	
N#Cc1ccc2c(ccn2Cc2ccc(Cl)cc2)c1	146686552	CNXKMLPHNUUNLX-UHFFFAOYSA-N	266.731	4.215	30	50	CIEA	
C#CCOc1ccccc1NCc1ccc([C@@H]2C[C@H]2C)o1	170599591	YXWQXAXKPFPYLX-UKRRQHHQSA-N	281.355	4.027	30	50	CIEA	
N#Cc1[nH]c2ccc(Cl)cc2c1-c1ccccc1	169727	IMUZPCJSWNBMLL-UHFFFAOYSA-N	252.704	4.360	30	50	CIEA	
Fc1ccc(N/C(S)=N\Cc2ccccc2Cl)cc1	8683636	HQARCOHKWYFFES-UHFFFAOYSA-N	294.782	4.377	30	50	CIEA	
CN1/C(=C\C=Nc2ccccc2)Sc2ccccc21	334156947	WPAWCEDYOJAKSM-UKXHJIFTSA-N	266.369	4.472	30	50	CIEA	in-vitro
N#Cc1cncc(-c2ccc3c(c2)-c2ccccc2C3)c1	2325854771	UDDMAHMKSWIPBD-UHFFFAOYSA-N	268.319	4.191	30	50	CIEA	
CCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1	169905141	XCXAUPBHQCCWCI-UHFFFAOYSA-N	294.269	4.170	30	50	CIEA	in-vitro
Cc1ccccc1[C@@H](C)CNc1oc(C(C)C)nc1C#N	227155208	YFCXQHRBBPTWGM-ZDUSSCGKSA-N	283.375	4.194	30	50	CIEA	
C=C(C)Cn1c(COc2ccc(C)cc2)nc2ccccc21	462618	YXDYDGZXYTYELR-UHFFFAOYSA-N	292.382	4.500	30	50	CIEA	
Cc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)cc1	6788097	XAXNSLPYLILSQM-IZZDOVSWSA-N	288.293	4.493	30	50	CIEA	
COc1ccc2occ(/C(O)=N/CC3(C4CC4)CCC3)c2c1	328721224	RAKUSKITXCILIB-UHFFFAOYSA-N	299.370	4.326	30	50	CIEA	
Cc1ccc(NC2=C[C@H](Nc3ccc(C)cc3)CC2=O)cc1	301745	PAJWRGCLCNCSHU-KRWDZBQOSA-N	292.382	4.053	30	50	CIEA	
N#Cc1ccccc1NC(=O)c1ccccc1-c1ccccc1	618431	DIXYCPJCGFSETR-UHFFFAOYSA-N	298.345	4.478	30	50	CIEA	
C=CCc1ccccc1OCCCCNCc1ccccc1	2821852	QUGYELXSRUDPSE-UHFFFAOYSA-N	295.426	4.364	30	50	CIEA	
CCCCCCC[C@@H](NCCCCCC)C(=O)OCC	97973046	QTMQGGDHFLSCJM-MRXNPFEDSA-N	285.472	4.449	30	50	CIEA	
C[C@@H]1C[C@H](CC(=O)NC2(C#N)CCCCC2)CC(C)(C)C1	170620617	USVPQCTXTZMMKO-HUUCEWRRSA-N	290.451	4.182	30	50	CIEA	
C=C1C[C@@H]2[C@H]3CCC(=O)[C@@]3(C)CC[C@H]2[C@]2(C)C=CC(=O)C=C12	299813129	BFYIZQONLCFLEV-KACZPEKHSA-N	296.410	4.030	30	50	CIEA	
COc1cccc(C(=O)/C=C/c2ccccc2Cl)c1	5073162	ZEPQJEYAOQGWLD-MDZDMXLPSA-N	272.731	4.245	30	50	CIEA	
COc1ccc(OC)c(/C=N/c2ccc(C)c(C)c2)c1	2171633	VYVCXGIBMSAJQI-WOJGMQOQSA-N	269.344	4.071	30	50	CIEA	
Cc1ccc(NC(=O)ON=C2CCCCC2)c(C)c1	4774984	WAIGKMCRHZRXQL-UHFFFAOYSA-N	260.337	4.172	30	50	CIEA	
COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1)C2=O	13471082	MLILABITTOVKMW-ZCPHBQKFSA-N	290.362	4.464	30	50	CIEA	aggregator
Cc1ccc(C(=O)/C=C\Nc2cc([N+](=O)[O-])ccc2C)cc1	15856441	MYZFVNFDIZJDKI-KTKRTIGZSA-N	296.326	4.020	30	50	CIEA	
CC(C)[C@H](C)N(Cc1ccc(C#N)cc1)Cc1ccco1	55224593	LSJAKNYXSVJFMB-HNNXBMFYSA-N	282.387	4.198	30	50	CIEA	
CC(C)c1ccccc1CNc1ccc(F)c(C#N)c1	864004565	NWXBHNGHADSYNN-UHFFFAOYSA-N	268.335	4.433	30	50	CIEA	
C=C(CC(=O)OCCCCCCCCCCCC)C(=O)O	100080821	VANYYAXEJNLEOM-UHFFFAOYSA-N	298.423	4.481	30	50	CIEA	
N#Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)c1	618136	MOAOHYGVILRYPC-UHFFFAOYSA-N	298.345	4.478	30	50	CIEA	
FC(F)(F)c1ccc(Cl)c(N/C(S)=N/C2CC2)c1	8682917	YADRQLOTHXAEIS-UHFFFAOYSA-N	294.729	4.219	30	50	CIEA	
CCCCCCCCCCCCCC[C@@H](N)C(=O)O	43531626	XELWBYCKQCNAGY-OAHLLOKOSA-N	271.445	4.490	30	50	CIEA	in-vitro
CC1(C)OB(CCCCCCCCCC(=O)O)OC1(C)C	170007121	LZAPIAPFFRZKNY-UHFFFAOYSA-N	298.232	4.284	30	50	CIEA	
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O	238809414	SBLHOJQRZNGHLQ-ATIFRJIPSA-N	286.415	4.087	30	50	CIEA	in-vitro
CCCCCCCC(=O)c1ccc(OCC)cc1O	2559193	DECLJLXWJMFGNK-UHFFFAOYSA-N	264.365	4.334	30	50	CIEA	
C=CCCn1ccc(-c2cccc(-c3ccccn3)c2)n1	23429994	KCOOCGVWFITNAU-UHFFFAOYSA-N	275.355	4.188	30	50	CIEA	
CC(C)Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1	19143624	PQLOTHFBVVNYIB-UHFFFAOYSA-N	285.778	4.054	30	50	CIEA	
Cc1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1	2143387	BWCHTRVWYLEMHH-YBFXNURJSA-N	277.323	4.310	30	50	CIEA	
COc1ccc(-c2ccc(/C=N/Nc3ccccc3)o2)cc1	5670685	UELMPFJFWOSEKT-CPNJWEJPSA-N	292.338	4.401	30	50	CIEA	
CCCCCCCCONC(=O)Nc1ccccc1	97950831	MOZRPQPPQWVXPC-UHFFFAOYSA-N	264.369	4.100	30	50	CIEA	
N#Cc1cc(F)ccc1N[C@H]1C[C@H](c2ccccc2)C1	435585578	SZOLFFLCSWTYRC-SAZUREKKSA-N	266.319	4.055	30	50	CIEA	
CCCCCCNc1oc(-c2ccccc2)nc1C#N	1857799848	HCUQFHUJNGOTQX-UHFFFAOYSA-N	269.348	4.205	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1cc(Cl)ccc1Cl	398044	KUZUPPZNNSYRMX-UHFFFAOYSA-N	285.174	4.199	30	50	CIEA	
C=CCn1cc(CN2CCC[C@@H]2c2ccccc2C)c(C)n1	55309365	CDQKXLKWIHBBCY-LJQANCHMSA-N	295.430	4.023	30	50	CIEA	
CC(C)(C)C1=CC(=O)c2c(ccc(C(C)(C)C)c2O)C1=O	197843	CRKJMNCTEBBOHJ-UHFFFAOYSA-N	286.371	4.041	30	50	CIEA	biogenic
CCC(=O)c1cccc2c1NC=C1C(=O)CC(C)(C)CC1=N2	100428333	YUIGTQCJOPRMPR-UHFFFAOYSA-N	296.370	4.050	30	50	CIEA	
CC1(C)OB(Cc2ccc3ccccc3c2)OC1(C)C	169984306	IATJPDTWLZBVBU-UHFFFAOYSA-N	268.165	4.014	30	50	CIEA	
Fc1ccc(CO/N=C2/CCC[C@@H](c3cccnc3)C2)cc1	2325749270	XGOKEPUMMMAOFB-XAIYEJPOSA-N	298.361	4.451	30	50	CIEA	
Oc1ccccc1/N=C/c1ccc(Cl)cc1Cl	40874	UBZWRNKGIUVYLN-LZYBPNLTSA-N	266.127	4.450	30	50	CIEA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]21C	1482099	YNVGQYHLRCDXFQ-IOXPTURASA-N	284.443	4.314	30	50	CIEA	biogenic
O/C(=N\c1ccccn1)Nc1ccc(Cl)c(Cl)c1	5572576	AYESWZOXRIYADI-UHFFFAOYSA-N	282.130	4.046	30	50	CIEA	
C=CC[Si](C)(c1ccccc1)c1cccc2ccccc12	169828860	FALMJDDFXSXOLJ-UHFFFAOYSA-N	288.466	4.219	30	50	CIEA	
C=CCc1cccc(C)c1OCCN1C[C@@H](C)C[C@@H](C)C1	4905937	KEVGSSGBDNQOAR-IYBDPMFKSA-N	287.447	4.080	30	50	CIEA	
Cc1cc(Oc2ncnc3ccsc23)c(C)c(C)c1C#N	565648953	PTFBVXKXVXFDBA-UHFFFAOYSA-N	295.367	4.281	30	50	CIEA	
O=C(/C=C/Nc1cccc(C(F)(F)F)c1)c1ccco1	616563	LTXXSRLKTXSXBP-VOTSOKGWSA-N	281.233	4.107	30	50	CIEA	
CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1	4954012	ZCKFKIMSPUKCGT-LFYBBSHMSA-N	270.303	4.121	30	50	CIEA	
C=C(C)COc1cccc(C(=O)Nc2ccccc2F)c1	8570595	LCMFOPKKFGAKRP-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
CCCCc1ccc(C(=O)Nc2ccccc2C#N)cc1	6741315	CRNVOSVUNBCGKN-UHFFFAOYSA-N	278.355	4.153	30	50	CIEA	
COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3)C2)cc1	337457	RMAUBCCLYIXBTM-HNNXBMFYSA-N	293.366	4.138	30	50	CIEA	
O=C1CCCC/C1=C/Nc1ccc(Cl)c(Cl)c1	2826975	JEXBZLIHXIQALK-HJWRWDBZSA-N	270.159	4.432	30	50	CIEA	
C#C[C@H](OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C)/C(C)=C/CC	22001413	YUGWDVYLFSETPE-GVCJHLKLSA-N	274.404	4.126	30	50	CIEA	in-vitro
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	4428526	AEMFNILZOJDQLW-QAGGRKNESA-N	286.415	4.087	30	50	CIEA	endogenous,in-man
C=CC[C@H]1CC=C[C@H](CCCC)N1Cc1cscn1	1704311230	AFYXMFDWVDYWGE-HOTGVXAUSA-N	276.449	4.409	30	50	CIEA	
CCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1	4755372	QMTKFQGUZUCNFW-JYRVWZFOSA-N	291.441	4.335	30	50	CIEA	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc2ccccc2c1	5112558	BZXVNPJFJCGCML-VQHVLOKHSA-N	293.278	4.237	30	50	CIEA	
CCC[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	169951843	AALBRBHEPBSUPZ-LBPRGKRZSA-N	250.191	4.144	30	50	CIEA	
N#CC1(/N=C(/O)c2cccc(C3CCC3)c2)CCCCC1	329267864	HXBYQDZZRCMYLK-UHFFFAOYSA-N	282.387	4.485	30	50	CIEA	
CCCCCCCCCCCCCCNCCN	100967545	QIBKKTQVKFEWCH-UHFFFAOYSA-N	256.478	4.236	30	50	CIEA	
C=C(C)[C@@H]1CC=C(CNc2ccc(OC)c(OC)c2)CC1	280516	POPSXTPXWYAPFZ-OAHLLOKOSA-N	287.403	4.418	30	50	CIEA	
C=C1C[C@H]2[C@@H](C[C@H]1OCOCC[Si](C)(C)C)C2(C)C	169835642	CSYPOLIQSPJMHW-RRFJBIMHSA-N	282.500	4.306	30	50	CIEA	
Cc1cccc(N/C=C/C(=O)C(C)(C)C)c1Cl	463564	GUROIEAQOYHEOV-CMDGGOBGSA-N	251.757	4.189	30	50	CIEA	
C=C(C)Cn1c(/C=C/c2ccco2)nc2ccccc21	4148977	IVBZEHJPEGBFCE-MDZDMXLPSA-N	264.328	4.376	30	50	CIEA	
N#Cc1ccccc1SCc1ccc2ccccc2n1	173720882	ITIOLSRYHVHYCQ-UHFFFAOYSA-N	276.364	4.399	30	50	CIEA	
C=C(C)C[C@H](C)C(=O)Nc1c(C)[nH]c2ccccc12	585126702	GNMLJTQLWMPXCE-NSHDSACASA-N	256.349	4.017	30	50	CIEA	
C=CCN(Cc1ccsc1)Cc1cc(C(C)C)on1	1529188751	BNGOCOSWGJOAOI-UHFFFAOYSA-N	276.405	4.048	30	50	CIEA	
C=C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C	4027180	WNGKNBXEGIYGPF-JLJPHGGASA-N	258.361	4.270	30	50	CIEA	biogenic
CC(C)(C#N)N(C(=O)Nc1ccccc1)c1ccccc1	5234624	BTKNHLBYVCMBRO-UHFFFAOYSA-N	279.343	4.027	30	50	CIEA	
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C	1537184	FEFAIBOZOKSLJR-UHFFFAOYSA-N	282.383	4.105	30	50	CIEA	endogenous,investigational
C/C(=N\Nc1ccccc1)c1ccc2ccccc2c1O	12362629	RJJCETRZNMIMOF-CPNJWEJPSA-N	276.339	4.382	30	50	CIEA	
CC[C@@H](C)[C@](C#N)(CCN(CC)CC)c1ccccc1	1649112	WQQPLWOAYDTFGS-SJLPKXTDSA-N	272.436	4.226	30	50	CIEA	
COc1ccc(/C=N/c2ccc(Br)cc2)cc1	61149	PFCQHODEXOZPOX-MHWRWJLKSA-N	290.160	4.208	30	50	CIEA	
C=CCSc1ccccc1C(=O)Nc1cccc(F)c1	6746595	GAUZMVCNKJNLCI-UHFFFAOYSA-N	287.359	4.356	30	50	CIEA	
N#Cc1cn(-c2cccc(Cl)c2)nc1-c1ccccc1	95100072	MZBQSVFUTXIFJK-UHFFFAOYSA-N	279.730	4.064	30	50	CIEA	in-vitro
O=C(/C=C/c1ccc2ccccc2n1)c1cccc(F)c1	125214798	YJFRQSNFLMZBBA-ZHACJKMWSA-N	277.298	4.270	30	50	CIEA	
C=C(C)CON=C(c1ccccc1)c1ccccc1	1697516	OQSITXOGJNUQEO-UHFFFAOYSA-N	251.329	4.032	30	50	CIEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccccc1C	8572907	WCXKUKSUVAHMDN-WYMLVPIESA-N	251.329	4.194	30	50	CIEA	
CCCCCCCCN[C@@H](C)C[S@@](=O)c1ccccc1	102265263	USSPSSOSDYIKMG-JXFKEZNVSA-N	295.492	4.133	30	50	CIEA	
N#Cc1nc(-c2ccc(F)cc2)oc1NC1CCCCCC1	1857800225	MQVXYEGTJNXDNA-UHFFFAOYSA-N	299.349	4.487	30	50	CIEA	
COC(=O)Nc1scc(-c2cc(C)ccc2C)c1C#N	730712	ARQOYAZQKPZICW-UHFFFAOYSA-N	286.356	4.082	30	50	CIEA	
COc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1	5330276	WXPLMEVSHATFAT-ZHACJKMWSA-N	287.746	4.157	30	50	CIEA	
CC/C(C)=N/OC(=O)Nc1ccc(Cl)c(Cl)c1	6263360	FXHXUELIPUOBEH-VIZOYTHASA-N	275.135	4.328	30	50	CIEA	
CC(C)(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccco2)cc1	4724385	WZRDOFYTNCBSJP-DHZHZOJOSA-N	297.354	4.160	30	50	CIEA	
C=C[C@@]1(O)CCCC[C@@H]1C1=C[C@H]2[C@@H](C[C@H]1C)C2(C)C	43762893	BNVFREOZKSZWTA-BVOVVCLWSA-N	260.421	4.332	30	50	CIEA	
Oc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	100032088	MTSXJANJUVPBNJ-FRKPEAEDSA-N	282.126	4.155	30	50	CIEA	
COc1ccc(/C=C/C(=O)C2(C)CCCCC2)cc1	50961	SEGIXZJHYLYWGL-DHZHZOJOSA-N	258.361	4.248	30	50	CIEA	biogenic
CC#C[C@@](O)(c1ccc2cc(OC)ccc2c1)C(C)(C)C	398922	VJWHWSRWEJBESU-LJQANCHMSA-N	282.383	4.105	30	50	CIEA	
Cc1ccccc1N/C=C1/Sc2ccccc2C1=O	100108078	KZPOGZVCGVVILG-XNTDXEJSSA-N	267.353	4.237	30	50	CIEA	
Cc1csc([C@@H](C)/N=C(/O)c2occc2C(C)C)n1	330474468	RXBBLOPFRLSAAG-SNVBAGLBSA-N	278.377	4.234	30	50	CIEA	
C=C(C)CN(CC)Cc1cc(Cl)cc(Cl)c1O	19633703	SZDWMAFTWDNCJG-UHFFFAOYSA-N	274.191	4.097	30	50	CIEA	
C=CCN(CC=C)CCOc1ccc(Cl)c(Cl)c1	20272729	OMHTVJKQILPSIG-UHFFFAOYSA-N	286.202	4.046	30	50	CIEA	
CCCCCC#CCC#CCC#CCC#CCCCC(=O)O	3871082	MGLDCXPLYOWQRP-UHFFFAOYSA-N	296.410	4.006	30	50	CIEA	biogenic,in-vitro
CC(=NO)c1sc(Nc2ccccc2Cl)nc1C	252428342	ZAUCSGZMBHAXEU-UHFFFAOYSA-N	281.768	4.047	30	50	CIEA	
FC(F)(F)c1cc(CS)cc(C(F)(F)F)c1	4244666	BGNFDRDLZOVTKY-UHFFFAOYSA-N	260.202	4.154	30	50	CIEA	
N#C[C@H](c1ccccc1)c1ncc(C(F)(F)F)cc1Cl	168570	HFUBHWSPCDGFND-LLVKDONJSA-N	296.679	4.409	30	50	CIEA	
CC[C@H](C)[C@](C#N)(CCN1CCCCC1)c1ccccc1	5925357	JHWFWJSHRYEDOF-PKOBYXMFSA-N	284.447	4.370	30	50	CIEA	
CC(C)(C)C1=CC(O)(c2ccccc2)C=C(C(C)(C)C)C1=O	1037085	UNWLQKDNYSEWNI-UHFFFAOYSA-N	298.426	4.402	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)Nc2ccccc2F)cc1	5092158	WXKXKKSVHQXPEB-VAWYXSNFSA-N	285.318	4.033	30	50	CIEA	
CC1(C)OB(/C=C/c2cccc3ccccc23)OC1(C)C	306378406	YGJUCDURNWXFFM-OUKQBFOZSA-N	280.176	4.484	30	50	CIEA	
C=CCSc1ncnc2sc3c(c12)CC[C@H](C)C3	1778577	AHUYKEVPTMRQTH-VIFPVBQESA-N	276.430	4.094	30	50	CIEA	
C=CCOc1ccc2ccccc2c1Br	2952802	YMZZEJOFOBCOTK-UHFFFAOYSA-N	263.134	4.167	30	50	CIEA	
C(=N/Nc1nc2ccccc2s1)\C1CCCCC1	5777552	DGSNCZVLXSHUBA-XNTDXEJSSA-N	259.378	4.274	30	50	CIEA	
O=C1CCCC/C1=C/Nc1cc(Cl)cc(Cl)c1	18116233	HDWPFADOWXGTCO-HJWRWDBZSA-N	270.159	4.432	30	50	CIEA	
CSc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1	4695675	TWYVPFRYKPHVMX-NYYWCZLTSA-N	299.351	4.213	30	50	CIEA	
N#Cc1cccc(N[C@@H](C[C@H]2CCOC2)c2ccccc2)c1	584908572	CHFCLQPFUOKNLZ-APWZRJJASA-N	292.382	4.138	30	50	CIEA	
Oc1ccc(Cl)cc1C=Nc1cccc2cccnc12	254380803	KLFCVAKGVZVKCQ-UHFFFAOYSA-N	282.730	4.344	30	50	CIEA	
CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O	100047388	XDOBXTLSTUFRRP-HNNXBMFYSA-N	299.455	4.277	30	50	CIEA	in-vitro
O=C1Nc2ccc(Cl)cc2/C1=N/c1ccc(Cl)cc1	5731134	QVMZWEUQTUYXOK-UHFFFAOYSA-N	291.137	4.066	30	50	CIEA	
C(/C=C\c1ccccc1)=NN=C/C=C/c1ccccc1	254763441	MIBXLDBZXACZIE-PZBAZAPKSA-N	260.340	4.470	30	50	CIEA	
COc1ccc(OC)c(/C=C2/Sc3ccccc3C2=O)c1	35939	KMVGJYZITLCUSP-MHWRWJLKSA-N	298.363	4.033	30	50	CIEA	
CCC1(C/N=C(/O)c2oc(C3CC3)nc2C)CCCC1	329450534	DOMKVZQCQUXWFM-UHFFFAOYSA-N	276.380	4.135	30	50	CIEA	
C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccc1	12343287	JLANLDDBXKSETL-RQZCQDPDSA-N	280.158	4.225	30	50	CIEA	
CC[C@H](c1ccc(OC)cc1)[C@H](C#N)c1ccccc1	4826286	MHTDLFLATDRAOV-QZTJIDSGSA-N	265.356	4.496	30	50	CIEA	
N#CCC1(CSCc2cc(-c3ccccc3)no2)CC1	596335824	IWQPMOLSYQBBIL-UHFFFAOYSA-N	284.384	4.269	30	50	CIEA	
Cc1ccc(NC(=O)Oc2ccc(C#N)cc2)cc1Cl	398028	FZJIHWRVEHKEQR-UHFFFAOYSA-N	286.718	4.131	30	50	CIEA	
CCCCCCCCCc1ccc(OCCO)cc1	1850508	KUXGUCNZFCVULO-UHFFFAOYSA-N	264.409	4.351	30	50	CIEA	world
CCCCCCCCOc1ccccc1[N+](=O)[O-]	2146699	CXVOIIMJZFREMM-UHFFFAOYSA-N	251.326	4.334	30	50	CIEA	in-vitro
O=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1Cl	5224006	QMVZYMDOJNGYJB-UHFFFAOYSA-N	289.684	4.321	30	50	CIEA	
C=C(C)COc1ccc(C(=O)Nc2ccccc2F)cc1	6745805	QKMKUTFLRSCDRN-UHFFFAOYSA-N	285.318	4.033	30	50	CIEA	
C=CCN(CC#CCOc1cc(C)ccc1C(C)C)CC=C	20389962	ASXFANLFSJQNQM-UHFFFAOYSA-N	297.442	4.175	30	50	CIEA	
CC1(C)OB([C@@H]2CC23CCCCCC3)OC1(C)C	725354168	XRZQGZWFTSXXTA-GFCCVEGCSA-N	250.191	4.193	30	50	CIEA	
CCc1cccc2c(C#N)cn(Cc3ccccc3F)c12	618851	YDAYHDAAIBUQAY-UHFFFAOYSA-N	278.330	4.263	30	50	CIEA	
Cc1cc(C)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(C)c1	5678906	VETZUKCAKAWFSK-RMKNXTFCSA-N	295.338	4.416	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)N[C@@H](C)c2ccccc2)cc1	16247027	GYLUZJQDEGALKO-BUYIWHAFSA-N	295.382	4.133	30	50	CIEA	
CC(C)c1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1	16990947	RNGDZSGDGWSNCC-LFYBBSHMSA-N	265.356	4.288	30	50	CIEA	
Cc1cccc(Oc2ccc(C#N)cc2Br)c1	213265714	GKIIHQDRDXGYJJ-UHFFFAOYSA-N	288.144	4.422	30	50	CIEA	
N#CCc1ccc(OCc2c(F)cccc2Cl)cc1	92404	IMYWPHZDFVUXGJ-UHFFFAOYSA-N	275.710	4.124	30	50	CIEA	in-vitro
CCCCCCCCOc1cccc(NC(C)=O)c1	2167301	SKJNWCYIYCYHQJ-UHFFFAOYSA-N	263.381	4.384	30	50	CIEA	
C/C(=C\C(=O)c1ccccc1)Nc1ccc(F)c(F)c1	5816504	URLRDAXMYWFVSS-PKNBQFBNSA-N	273.282	4.163	30	50	CIEA	
C=CCNc1nc(-c2ccc(Cl)cc2)cs1	2676597	CFLBYLQUMHJCFH-UHFFFAOYSA-N	250.754	4.061	30	50	CIEA	
Clc1ccc(N=Cc2ccc3c(c2)OCO3)c(Cl)c1	254508410	LXWLMUHIUOLHJN-UHFFFAOYSA-N	294.137	4.473	30	50	CIEA	
C(=N/Nc1cccc2cccnc12)\c1c[nH]c2ccccc12	4302289	QLMFOQYHZJSYJF-CIAFOILYSA-N	286.338	4.162	30	50	CIEA	
CCc1occc1/C(O)=N/C(C)(C)c1nc(C)c(C)s1	331189696	QCHUOWFGQPNXBA-UHFFFAOYSA-N	292.404	4.155	30	50	CIEA	
O=C1/C(=C/c2ccc(F)c(F)c2)CSc2sccc21	1403628	ZUICNTPNCKEZPL-WEVVVXLNSA-N	294.347	4.398	30	50	CIEA	
CC(/C=C/c1ccc(OCc2ccccc2)cc1)=N/O	100842429	HDPQZESPJMVAAH-PHIYQPPDSA-N	267.328	4.129	30	50	CIEA	
CCc1cccnc1N=C(O)c1cnc(C(C)(C)C)s1	330394995	JLHLVXWFFVLPME-UHFFFAOYSA-N	289.404	4.034	30	50	CIEA	
CCc1ccccc1N/C=C/C(=O)c1ccc(F)cc1	466321	MXIJWBLARUGPFH-VAWYXSNFSA-N	269.319	4.197	30	50	CIEA	
O=C(/C=C/Nc1cccc(F)c1)c1ccc(Cl)cc1	2993889	BLNWFCLYCSAQGM-CMDGGOBGSA-N	275.710	4.288	30	50	CIEA	
Cc1cn(-c2cccc(Cl)c2C#N)c2ccccc12	4054823	IIPIOEGHWBDCLQ-UHFFFAOYSA-N	266.731	4.464	30	50	CIEA	
O=C(/C=C/Nc1ccc(Cl)cc1)c1ccccc1	18038336	GREFWYLBSUFMMO-ZHACJKMWSA-N	257.720	4.149	30	50	CIEA	
COc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	86040451	ROJLFBVUUHKXKA-CAOOACKPSA-N	296.153	4.458	30	50	CIEA	
C[C@H](OC(=O)CCC1CCCC1)C(O)=Nc1ccccc1	328589516	MJWATIFJASFXFU-ZDUSSCGKSA-N	289.375	4.177	30	50	CIEA	
CCCc1nc(C)c(C(O)=Nc2c(C)ccnc2C)s1	331100815	CWYAGBJADZVQCE-UHFFFAOYSA-N	289.404	4.052	30	50	CIEA	
N#Cc1c(-c2ccc(Cl)cc2Cl)csc1N	34148	BVGZRPSQXSOPOR-UHFFFAOYSA-N	269.156	4.176	30	50	CIEA	
CCOc1ccc(N/C(C)=C/C(=O)c2ccc(F)cc2)cc1	4998698	QPKYDYUUSHEEQX-OUKQBFOZSA-N	299.345	4.423	30	50	CIEA	
CC(=O)C(/N=N/c1ccccc1)=C(\O)c1ccccc1	102314888	RTXNMNLMNBPNMX-GKIXDJALSA-N	266.300	4.286	30	50	CIEA	
COc1cccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c1	449044	PJBLOJOJORBSEQ-HNNXBMFYSA-N	293.366	4.138	30	50	CIEA	
CC(C)(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2	4180731	BECTUPVVYPUMRV-UHFFFAOYSA-N	290.432	4.263	30	50	CIEA	
N#Cc1c(-c2ccc(F)cc2)cc(C(F)(F)F)nc1S	12357563	AJMMMKIBJIOLKH-UHFFFAOYSA-N	298.264	4.067	30	50	CIEA	
CC(=C/c1ccccc1)/C=N/NC(=S)Nc1ccccc1	2543744	YDNLPOVPDBPEST-FGFUYGETSA-N	295.411	4.062	30	50	CIEA	
FC(F)(Br)C=C(C(F)(F)F)C(F)(F)F	100036926	ZGMDGJGYIDXFPI-UHFFFAOYSA-N	292.951	4.025	30	50	CIEA	
O=C(/C=C/c1ccc2ccccc2n1)c1ccc(F)c(F)c1	172691509	FHILYLLMEYECAI-CSKARUKUSA-N	295.288	4.409	30	50	CIEA	
CSc1nc(C23CC4CC(CC(C4)C2)C3)ccc1C#N	4331945	BAETXFXVLQUBBB-UHFFFAOYSA-N	284.428	4.143	30	50	CIEA	
N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1	43210751	CMHGFDOROXXOOB-UHFFFAOYSA-N	289.256	4.002	30	50	CIEA	in-vitro
CCC[C@@H](Sc1ccccc1)C1=C(O)CCC1=O	101082237	MIHDARXDBVFOPK-CQSZACIVSA-N	262.374	4.122	30	50	CIEA	
CCCCCCCCN[C@@H](C)C[S@](=O)c1ccccc1	102265277	USSPSSOSDYIKMG-OXJNMPFZSA-N	295.492	4.133	30	50	CIEA	
Cc1cccc(/N=C/c2cc(Br)ccc2O)c1	101671561	SBAQMBJJYHECJW-CXUHLZMHSA-N	290.160	4.214	30	50	CIEA	
C=C(C)[C@@H]1CC=C(C)/C(=N\Nc2oc(C(C)C)nc2C#N)C1	170598973	KSONXLMITWGLSP-OOHURIHSSA-N	298.390	4.370	30	50	CIEA	
C=CCOc1ccccc1NC(=O)c1ccc(Cl)cc1	9814974	NTQDRLLPRCKNKZ-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
C=C(C)CCCOCc1ccccc1Br	43199190	FACMXRSZGAIKMS-UHFFFAOYSA-N	269.182	4.322	30	50	CIEA	
Cc1nn(C(C)C)cc1-c1ccc(C(C)(C)C#N)cc1	426423769	TXQNPCZSPPUQLP-UHFFFAOYSA-N	267.376	4.241	30	50	CIEA	
Cc1cccc(/N=C/c2ccc(Cl)cc2Cl)n1	295569	XCVWBUPOIYCJQS-LZYBPNLTSA-N	265.143	4.447	30	50	CIEA	
O=C(/C=C/c1ccc(N2N=N2)cc1)c1ccc(Cl)cc1	16511676	GBQZNIJAZCAWQP-XCVCLJGOSA-N	283.718	4.338	30	50	CIEA	
Cc1sc(NC(=O)C2CCC2)c(C#N)c1-c1ccccc1	1002461	UBVSITROIQLVOE-UHFFFAOYSA-N	296.395	4.334	30	50	CIEA	
CN(C)c1ccc(/C=C2\CCCc3ccccc3C2=O)cc1	1323734	VWPPUIVJOSQTOP-SAPNQHFASA-N	291.394	4.355	30	50	CIEA	
CCCCOc1ccc(/C=N/c2ccc(C#N)cc2)cc1	2169832	JWLPZJPDDBBWQD-XSFVSMFZSA-N	278.355	4.488	30	50	CIEA	in-vitro
Cc1cc(C)c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1C	5073499	BWYGKXJFVGSFRQ-BQYQJAHWSA-N	295.338	4.416	30	50	CIEA	
C=C[C@]1(O)C=CCC[C@@H]1C1=CC[C@@H]2[C@H]([C@H]1C)C2(C)C	257356941	LFDCVCVCCMSVEU-CWLUVXEGSA-N	258.405	4.108	30	50	CIEA	
CCCOC(=O)[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1908708290	CIDQULHMLCIPQQ-ROUUACIJSA-N	293.366	4.031	30	50	CIEA	
CCCCCCCCOc1ccc(N(C)C(N)=S)cc1	1606130	ATBAJWHXPPLZNK-UHFFFAOYSA-N	294.464	4.106	30	50	CIEA	
C=CCn1c(-c2csc3ccccc23)n[nH]c1=S	6492928	SZKCWDGVAHFHQH-UHFFFAOYSA-N	273.386	4.008	30	50	CIEA	
Cc1ccc(C(=O)/C=C(\O)c2ccc(C)cc2)cc1	100251242	BEAQJCSIBXPJBM-WJDWOHSUSA-N	252.313	4.085	30	50	CIEA	
Oc1ccc(Br)cc1/C=N/c1cccc(F)c1	100380	KNHOJRWWRXNOHX-LZYBPNLTSA-N	294.123	4.044	30	50	CIEA	
C=CCOc1ccccc1CNc1ccccc1F	2894001	ABTPQSMDPAAHRK-UHFFFAOYSA-N	257.308	4.003	30	50	CIEA	
C[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	13142980	WRZFUOOSXMQGBT-CYYXIOKGSA-N	294.398	4.271	30	50	CIEA	
COc1cccc(/C=C2\CCCc3ccccc3C2=O)c1	1651011	NALDNRRPUWIPLG-FOWTUZBSSA-N	278.351	4.298	30	50	CIEA	
CCCCCCCC(=O)Oc1c[nH]c2ccccc12	2539070	AAJGQCIQSZVTAL-UHFFFAOYSA-N	259.349	4.434	30	50	CIEA	
CC(C)/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1	12381826	FPBPHNZDCMQOAM-VLGSPTGOSA-N	283.331	4.067	30	50	CIEA	
N#Cc1cc2[nH]c(-c3ccccc3)c(Cl)c2cc1C#N	253470515	ANZXDQPIAVWTPJ-UHFFFAOYSA-N	277.714	4.232	30	50	CIEA	
O=C(/C=C/Nc1ccc(F)cc1F)c1ccc(Cl)cc1	109154042	MXSHXUIDPUOATO-BQYQJAHWSA-N	293.700	4.427	30	50	CIEA	
C=C[C@](C)(O)C[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	239309717	HTYVNKCNBDAITQ-ZDMKNRLGSA-N	294.479	4.307	30	50	CIEA	biogenic
CC(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1	12858545	MOSPYQJGWFNPLZ-MFOYZWKCSA-N	280.323	4.132	30	50	CIEA	biogenic
C(/C=C/c1ccccc1)=NN=C/C=C/c1ccccc1	254763443	MIBXLDBZXACZIE-QXIKAGKVSA-N	260.340	4.470	30	50	CIEA	
C=C(Cl)COc1ccc2c(C)c(CC)c(=O)oc2c1C	466582	GJSXWAXAXRHMLV-UHFFFAOYSA-N	292.762	4.104	30	50	CIEA	
COc1cccc(/C=C2\Sc3ccccc3C2=O)c1	15009504	SIXRCGJORZWPIV-GDNBJRDFSA-N	268.337	4.025	30	50	CIEA	
C=CCN(Cc1ccc(C)cc1)Cc1cnc(C(C)C)nc1	1506396998	KZYLZAIKTOVFNT-UHFFFAOYSA-N	295.430	4.097	30	50	CIEA	
CC(C)c1ccoc1/C(O)=N/C(C)(C)c1nccs1	330506041	GVFCCMKYBYMASQ-UHFFFAOYSA-N	278.377	4.099	30	50	CIEA	
C=CCNC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1	5094343	CDDPKDDXXLOVMP-UHFFFAOYSA-N	296.153	4.169	30	50	CIEA	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)c(C#N)c1N	28059	FYLKFHCJXCBNQG-UHFFFAOYSA-N	295.345	4.346	30	50	CIEA	
CCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1	19757270	QBWBEXDTNPAHOW-UHFFFAOYSA-N	297.427	4.095	30	50	CIEA	
N#C[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1	1397621	BSVVRHQKPNQOMT-AWEZNQCLSA-N	269.731	4.220	30	50	CIEA	
CCOc1ccc(N/C(C)=N/c2ccc([N+](=O)[O-])cc2)cc1	5196964	WLGGPVICIWASRR-UHFFFAOYSA-N	299.330	4.156	30	50	CIEA	
Cc1ccc(-c2c3c([nH]c(=S)c2C#N)CCCC3)o1	278765	FQUJEOMGLGTDIW-UHFFFAOYSA-N	270.357	4.063	30	50	CIEA	
COc1ccc(/C=C/C(=O)c2ccc(Cl)s2)cc1	4280742	OCHRGIXGUNICDQ-QPJJXVBHSA-N	278.760	4.306	30	50	CIEA	
CC(C)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21	5498728	SUCULEUZXIRLLZ-UHFFFAOYSA-N	291.350	4.028	30	50	CIEA	
C#CCCC[C@@H](O)CCCCCCCCCCC(=O)O	5826865	HBFCVDJQUPEEIC-MRXNPFEDSA-N	282.424	4.136	30	50	CIEA	biogenic,in-vitro
N#Cc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@@H](c1ccccc1)N2	222365029	QTHUJUTZPFTCCI-ATZDWAIDSA-N	290.366	4.193	30	50	CIEA	
O=C(O)c1ccccc1/N=C/c1cccc2ccccc12	100265	GBIOLTWJVPOZEV-XDHOZWIPSA-N	275.307	4.289	30	50	CIEA	
C=CCNCCCCOc1ccc(C(C)(C)C)cc1C	3003481	UWCVYMFNZFKFRC-UHFFFAOYSA-N	275.436	4.227	30	50	CIEA	
C[C@@H]1CCC/C(=C\c2cccc(Br)c2)C1=O	4547739	TVRWDIMYQNZVJH-ZDIKFAODSA-N	279.177	4.222	30	50	CIEA	
C=CCOc1cccc(C(=O)Nc2ccccc2CC)c1	4842035	PMFWORGWHRDOCG-UHFFFAOYSA-N	281.355	4.066	30	50	CIEA	
C[C@@H]1C[C@@H](CC(=O)NC2(C#N)CCCCC2)CC(C)(C)C1	170620619	USVPQCTXTZMMKO-CABCVRRESA-N	290.451	4.182	30	50	CIEA	
CC(C)[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	85242	PVYHELSXRJBVKJ-KRWDZBQOSA-N	284.403	4.192	30	50	CIEA	
Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1C	304414	XHUCWAPFTATGFD-ZHACJKMWSA-N	251.329	4.112	30	50	CIEA	
CCCCCCCCCC(=O)Nc1nnc(C2CC2)s1	2772408	MDGPUVIHMPNETP-UHFFFAOYSA-N	295.452	4.495	30	50	CIEA	
Clc1cccc(N=Cc2ccc3c(c2)OCO3)c1Cl	254721492	PEXUHRNNDLJPOF-UHFFFAOYSA-N	294.137	4.473	30	50	CIEA	
O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3ccccc23)c1	61583	QDWCXYVLYFJRSK-WOJGMQOQSA-N	292.294	4.204	30	50	CIEA	
Cc1ccc(N/C(S)=N\c2ccc(F)cc2)cc1C	260017	VUMCZEWNPDDYDE-UHFFFAOYSA-N	274.364	4.472	30	50	CIEA	
Cc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2C)o1	468633	MGNNLADJKVCZAL-CMDGGOBGSA-N	275.735	4.358	30	50	CIEA	
N#Cc1cccc(Nc2ccc(Br)cc2)c1	2527476	KNBAHWVBIOSXQS-UHFFFAOYSA-N	273.133	4.064	30	50	CIEA	
O=C(/C=C/c1ccc(O)cc1)c1ccc2ccccc2c1	7740895	VUXHIPRYBOEAAE-KPKJPENVSA-N	274.319	4.442	30	50	CIEA	
C[C@@H](Nc1nc(C(F)(F)F)cs1)c1ccc(C#N)cc1	301729558	OCJMVIHIGJJRIO-MRVPVSSYSA-N	297.305	4.207	30	50	CIEA	
O/C(=N/C[C@@H]1C[C@H]1C1CCCCC1)c1conc1C1CC1	329336479	LVFOUBCFDGELPB-KBPBESRZSA-N	288.391	4.073	30	50	CIEA	
CCN1/C(=C/C=C2\C=CC=CC2=O)Sc2ccccc21	334157252	WBCJJJVDRQXULZ-YMGXUNRSSA-N	281.380	4.082	30	50	CIEA	
C=CCNC(=S)N(C1CCCCC1)C1CCCCC1	2867287	IQKWPRZGBRIJPA-UHFFFAOYSA-N	280.481	4.014	30	50	CIEA	
C(=N/N(c1ccccc1)c1ccccc1)\c1ccncc1	5163019	VTWLESHUHJMILD-HMMYKYKNSA-N	273.339	4.254	30	50	CIEA	
N#C[C@@H]1CCC[C@@](Cc2ccccc2)(c2ccccc2)C1=O	1564916	ZXSFYIXLJPDABS-FXAWDEMLSA-N	289.378	4.060	30	50	CIEA	
CCCCCCCCCCCCCC[C@@H](N)CO	38152015	MNGRWBQCRJBGSJ-MRXNPFEDSA-N	257.462	4.397	30	50	CIEA	
Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)o1	95117739	HLEUJYQDXICCJN-LBPRGKRZSA-N	292.338	4.117	30	50	CIEA	
Cc1[nH]c(S[C@@H]2CC[C@@H](C#N)C2)nc1Cc1ccccc1	253432494	KRFDJBUGGVTFIT-HUUCEWRRSA-N	297.427	4.093	30	50	CIEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N\O)CC[C@H]12	257345485	UPFPBOLHKZHRQR-VCEGSCODSA-N	299.414	4.382	30	50	CIEA	
Cc1ccccc1-c1nc(C#N)c(NCc2ccccc2)o1	468479	WIMCKNRKIAVWRY-UHFFFAOYSA-N	289.338	4.134	30	50	CIEA	
C=CCOc1ccccc1NC(=O)c1cccc(Cl)c1	9815548	GUEJOCKNDGUPNK-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1	100032190	WZJXBVKMQJQHIC-CAOOACKPSA-N	296.153	4.458	30	50	CIEA	
C=C(C)[C@@H]1CC=C(CNc2cc(OC)cc(OC)c2)CC1	4007823	KREWWTZPMRUVQB-OAHLLOKOSA-N	287.403	4.418	30	50	CIEA	
C(=N/c1cccc(-c2c[nH]cn2)c1)\c1c[nH]c2ccccc12	5387706	CPQGBVAJHCPGLK-AWQFTUOYSA-N	286.338	4.309	30	50	CIEA	
COc1ccc2c(c1)CC/C(=C\c1cccc(F)c1)C2=O	4826294	AYJKRJCNJJEKFF-NTEUORMPSA-N	282.314	4.047	30	50	CIEA	
O=C(/C=C\c1ccccc1)c1cccc(Br)c1	5063724	JSYOJZCSZYJDIZ-KTKRTIGZSA-N	287.156	4.345	30	50	CIEA	
CCCC[C@@H](CC)CNC1=CC(=O)CC(C)(C)C1	4552462	DWNAGDXZNFESNB-CYBMUJFWSA-N	251.414	4.065	30	50	CIEA	
Brc1ccccc1/N=C/c1ccccc1	25584491	JNKVUJIBXQCQBK-XNTDXEJSSA-N	260.134	4.200	30	50	CIEA	
C=CCCCCC[C@@]1(O)CCC=CCC[C@@]1(O)CC=C	101080550	PWKJCQXVDQIPKI-ZWKOTPCHSA-N	278.436	4.291	30	50	CIEA	
C[C@H](B1OC(C)(C)C(C)(C)O1)c1cccc(Cl)c1	169989848	DLXPGTXKLIDKLJ-JTQLQIEISA-N	266.577	4.075	30	50	CIEA	
N#C[C@@H](c1ccccc1)c1ncc(C(F)(F)F)cc1Cl	168572	HFUBHWSPCDGFND-NSHDSACASA-N	296.679	4.409	30	50	CIEA	
O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccccc1	302490	BHBOHQJWSQQUHG-CMDGGOBGSA-N	275.710	4.288	30	50	CIEA	
CCOc1ccc(/N=C/c2ccc(Cl)cc2)cc1	575207	VZUYGOJTZOHTOE-GZTJUZNOSA-N	259.736	4.489	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)N[C@H](C)c2ccccc2)cc1	4884479	GYLUZJQDEGALKO-SZGUKTLCSA-N	295.382	4.133	30	50	CIEA	
CCCn1c(/N=C/c2cccs2)nc2ccccc21	103354462	GNFJUCMKKLIXBE-LFIBNONCSA-N	269.373	4.258	30	50	CIEA	
COc1cc(C2(C#N)CCC2)ccc1OCc1ccccc1	253532852	COPQAGFOEXLJAH-UHFFFAOYSA-N	293.366	4.219	30	50	CIEA	
CCCCC#CC#CCCCCCCCCC(=O)O	2512188	CLTRJQSBWDSZHN-UHFFFAOYSA-N	262.393	4.389	30	50	CIEA	in-vitro
N#Cc1c(-c2cc(Cl)ccc2Cl)csc1N	12404890	JTUYPUFMYQJTIR-UHFFFAOYSA-N	269.156	4.176	30	50	CIEA	in-vitro
Cc1cc(Nc2ccccc2)n2c(nc3ccccc32)c1C#N	44597	SAXUDKIIKHGQLZ-UHFFFAOYSA-N	298.349	4.411	30	50	CIEA	
O=C1C=C(Nc2ccccc2)C[C@H](c2ccccc2)C1	287654	TWQANWHARNYQGO-HNNXBMFYSA-N	263.340	4.129	30	50	CIEA	
C=CC[C@](C)(c1ccccc1)/[N+]([O-])=C/c1ccccc1	433260	JKGLJLNLDITXNA-UFSZVFTQSA-N	265.356	4.107	30	50	CIEA	
N#Cc1cccc2c1-c1ccccc1/C2=N/Nc1ccccc1	4891308	OKZBTGRMRLMDCD-ATJXCDBQSA-N	295.345	4.403	30	50	CIEA	
O=C(/C=C/c1ccc(F)cc1)c1nc2ccccc2s1	5017478	UPJRODYSFLHGNJ-JXMROGBWSA-N	283.327	4.332	30	50	CIEA	
O=C(/C=C/c1ccco1)c1ccc(Cl)c(Cl)c1	5676683	JRNHEVUNNACLIL-GQCTYLIASA-N	267.111	4.483	30	50	CIEA	
C/C(=N\c1ccccc1C(F)(F)F)c1ccccn1	16158825	PFQDYOQNGKUCPA-VXLYETTFSA-N	264.250	4.241	30	50	CIEA	
CC1(C)CC(=O)C=C(/C=C/c2ccc(N3N=N3)cc2)C1	2837464	DTEMMFZSXNLHHE-ONEGZZNKSA-N	267.332	4.118	30	50	CIEA	
C/C(=N/c1ccccc1C(F)(F)F)c1ccncc1	13465875	MUYSETLMOWBMKJ-GRSHGNNSSA-N	264.250	4.241	30	50	CIEA	
Nc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1	17022816	YUPIHOPAAVGRCF-CMDGGOBGSA-N	292.165	4.472	30	50	CIEA	
COc1ccc(/C=C/C(=O)c2ccco2)c2ccccc12	118958099	QQIQHKRGZKNGMA-CSKARUKUSA-N	278.307	4.338	30	50	CIEA	
N#Cc1ccc(N[C@H]2C[C@H](c3ccccc3)C2)c(F)c1	435590510	ZJMKQUVUBFWSJC-SHTZXODSSA-N	266.319	4.055	30	50	CIEA	
CCCCCCCCCC(=O)NCc1ccc(OC)cc1	100720198	FLMZKAPSIOFYGE-UHFFFAOYSA-N	291.435	4.452	30	50	CIEA	
O=C(/C=C(/Nc1ccccc1)c1ccccc1)C(F)(F)F	104567901	XVJAELZOUWJPDB-SDNWHVSQSA-N	291.272	4.271	30	50	CIEA	
CC[C@@]1(C)C[C@@](CC#N)(c2ccc(C)cc2)CCO1	171751	CSNZYKGDMZNTDC-IRXDYDNUSA-N	257.377	4.126	30	50	CIEA	
COc1ccc(C(=O)/C=C\Nc2ccc(C)cc2C)cc1	206336806	BTATWILONLKWIC-KHPPLWFESA-N	281.355	4.121	30	50	CIEA	
C=CCn1c(COc2ccccc2C)nc2ccccc21	203089	FJTAPKRRFJMOJV-UHFFFAOYSA-N	278.355	4.110	30	50	CIEA	
CCCCOc1ccc(-c2ccc(C#N)cc2)cc1	2493562	KPQVQWUNELODQE-UHFFFAOYSA-N	251.329	4.404	30	50	CIEA	
N#C[C@]1(c2ccccc2)OC1(c1ccccc1)c1ccccc1	3086286	JAJRCAWRXJTAKO-HXUWFJFHSA-N	297.357	4.379	30	50	CIEA	
CCC[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2	5193958	RQYKRFGOGGJDJY-CQSZACIVSA-N	284.403	4.336	30	50	CIEA	
C=CCn1ccc(-c2cccc(-c3ncccc3Cl)c2)n1	20201638	XGJQMBYWMWVZTG-UHFFFAOYSA-N	295.773	4.452	30	50	CIEA	
C=C[C@]1(O)C=CCC[C@H]1C1=CC[C@@H]2[C@H]([C@@H]1C)C2(C)C	71786431	LFDCVCVCCMSVEU-GHVFGFPKSA-N	258.405	4.108	30	50	CIEA	
CC1=NN([C@H](C#N)c2ccc(F)cc2)[C@@H](c2ccccc2)C1	12867946	VINDNHHXSSRBLW-QZTJIDSGSA-N	293.345	4.213	30	50	CIEA	
N#Cc1ccccc1-c1ccc(OC(F)(F)F)cc1	85477013	UQWWIGDRUFQCAJ-UHFFFAOYSA-N	263.218	4.124	30	50	CIEA	in-vitro
C=CCn1c2ccccc2n2cc(-c3cccs3)nc12	459763	PZBCLEZPUIFJCM-UHFFFAOYSA-N	279.368	4.204	30	50	CIEA	
CCSC1=N/C(=C\c2cc(C)ccc2C)C(=O)S1	4755341	AUROOFLWPDLPDA-WQLSENKSSA-N	277.414	4.027	30	50	CIEA	
CN(c1oc(-c2cccs2)nc1C#N)C1CCCCC1	1775975865	HGVRKZXPBPWOIC-UHFFFAOYSA-N	287.388	4.044	30	50	CIEA	
C=CCc1ccccc1OCc1nc2cc(F)ccc2[nH]1	15833516	ATFQEJFMEQBQHF-UHFFFAOYSA-N	282.318	4.010	30	50	CIEA	
O=C1C=C(Nc2ccc(Cl)cc2Cl)CCC1	40488490	ZERMFKSYMXOKSG-UHFFFAOYSA-N	256.132	4.042	30	50	CIEA	
Cc1ccc(Cl)cc1N=Cc1ccc2c(c1)OCO2	254808791	OAGYLBUTCPSOMI-UHFFFAOYSA-N	273.719	4.128	30	50	CIEA	
N#CCc1ccc(Cl)c(SC(F)(F)F)c1	1857783642	HXLMSBNXHFVROA-UHFFFAOYSA-N	251.660	4.018	30	50	CIEA	
N#Cc1c(Nc2ccc(Cl)cc2)ccnc1Cl	292752	DOPUMCLNEFITCR-UHFFFAOYSA-N	264.115	4.004	30	50	CIEA	
C(=N/c1ccc2c(c1)Cc1ccccc1-2)\c1ccncc1	17146340	SDAGKFDAWUMFIA-FYJGNVAPSA-N	270.335	4.403	30	50	CIEA	
CC[C@H](C)c1ccccc1NC(=O)c1ccc(C#N)cc1F	4870101	RKLXSVPYIHTNAJ-LBPRGKRZSA-N	296.345	4.463	30	50	CIEA	
O=[N+]([O-])c1cccc(/C=N/c2cccc(C(F)(F)F)c2)c1	17837514	YSELFXWVAGDJIW-GIJQJNRQSA-N	294.232	4.364	30	50	CIEA	
O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccc(F)cc1	409057087	ILTQDNWSFFAJHM-BQYQJAHWSA-N	293.700	4.427	30	50	CIEA	
N#CCc1csc(C(=O)c2ccc(Cl)cc2Cl)c1	3048852	BEHURVLJRXILCP-UHFFFAOYSA-N	296.178	4.352	30	50	CIEA	
N#Cc1ccccc1-c1ccc(F)c(C(F)(F)F)c1	85210079	SLTCJFOQKWSILG-UHFFFAOYSA-N	265.209	4.383	30	50	CIEA	in-vitro
c1ccc(CO/N=C2\C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)cc1	1615574316	JDWFHCIBKNXTJP-UYHXERNFSA-N	255.361	4.015	30	50	CIEA	
C=CCNc1nc(SC)nc2c1sc1ccccc12	4085506	DNFBCSBRFZYRKD-UHFFFAOYSA-N	287.413	4.164	30	50	CIEA	
Clc1cccc(/C=N\N=C\c2cccc(Cl)c2)c1	4758784	XMOVWXSCYLINBJ-BUOZRGFLSA-N	277.154	4.446	30	50	CIEA	in-vitro
CC(C)c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1	12401717	RCIWLILKQZBGDQ-ATVHPVEESA-N	291.350	4.155	30	50	CIEA	
Brc1ccc(/N=C/c2ccccc2)cc1	95851155	DJGDQBWKJYPZEF-XNTDXEJSSA-N	260.134	4.200	30	50	CIEA	
CC(=O)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1	357299	CFUFBQHNLVXLCM-VCHYOVAHSA-N	262.312	4.121	30	50	CIEA	
CCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1	34140340	IBUUMDHMTARCSQ-UHFFFAOYSA-N	297.329	4.259	30	50	CIEA	
Cc1ccc(C(C)(C)/N=C(/O)c2occc2C(C)C)cn1	330536893	PLJGIUVOFWWORY-UHFFFAOYSA-N	286.375	4.346	30	50	CIEA	
C=CCOc1c(Cl)cc(CNCCC)cc1Cl	2862223	JEKAFMXYZNRSOS-UHFFFAOYSA-N	274.191	4.058	30	50	CIEA	
CCCCCCCCCCSCC(=O)OCC	97950530	MOVGPILJWDLNKD-UHFFFAOYSA-N	260.443	4.423	30	50	CIEA	
Cc1ccccc1N=CC=C1OC(C)(C)C(C)(C)O1	263592198	DXWLEKOGQNOELF-UHFFFAOYSA-N	259.349	4.143	30	50	CIEA	
N#Cc1ccc(SCc2cnc(C3CC3)o2)c(Cl)c1	585133064	QHTHJJKKYPTQTJ-UHFFFAOYSA-N	290.775	4.369	30	50	CIEA	
N#C[C@]1(c2ccccc2)CCc2[nH]c3ccccc3c2C1	2472356	IIXVUYQOFORXFW-IBGZPJMESA-N	272.351	4.118	30	50	CIEA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	4417119	YSGIRPUEYZMPRQ-RUDMXATFSA-N	287.702	4.144	30	50	CIEA	
CC(C)CCSc1nc(-c2ccncc2)ccc1C#N	44893724	KSRNABHMFCFQNP-UHFFFAOYSA-N	283.400	4.153	30	50	CIEA	
Cc1ccc(C(=O)n2cc(C#N)c3ccccc32)c(Cl)c1	220970971	ZOOKAVQFJXHKID-UHFFFAOYSA-N	294.741	4.163	30	50	CIEA	
C=C(C)CC[C@H](C)N[C@H](C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	244882722	XXGQHGQYXPGDMQ-YRTDFWAMSA-N	291.479	4.041	30	50	CIEA	
C=C(Cl)COc1ccc2c(c1)oc(=O)c1ccccc12	316990	VNCDXBKMSNRHPI-UHFFFAOYSA-N	286.714	4.078	30	50	CIEA	
C=CCOc1ccc(NC(=O)c2ccccc2Cl)cc1	6703590	WZOUTGROXVXLGF-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
C=CCSc1ccccc1C(=O)Nc1ccccc1OC	6744205	OFVBUFBGHQBPLR-UHFFFAOYSA-N	299.395	4.226	30	50	CIEA	
CC1(C)OB(/C2=C/CCCCCCC2)OC1(C)C	169983674	MBBBUKJYFHSXDR-ACCUITESSA-N	250.191	4.289	30	50	CIEA	
Cc1ccc(S/C=C\C(=O)c2ccccc2)cc1	4956562	JIGCTQPJIYHTJG-QXMHVHEDSA-N	254.354	4.484	30	50	CIEA	
C/N=C(\S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	18167646	XSEJCTGNSABCOW-UHFFFAOYSA-N	279.449	4.293	30	50	CIEA	
C=C[C@@]1(O)CCCC[C@H]1C1=C[C@H]2[C@@H](C[C@H]1C)C2(C)C	43762892	BNVFREOZKSZWTA-JLPXDJIOSA-N	260.421	4.332	30	50	CIEA	
CCCCCCCCNC(=O)c1cccc(Cl)c1	100728104	GIFHQUDQNHMFLG-UHFFFAOYSA-N	267.800	4.430	30	50	CIEA	
CC1(C)CC(=O)C(=CNc2cccc3ccccc23)C(=O)C1	287512	HVLWVSSVMZWGEG-UHFFFAOYSA-N	293.366	4.094	30	50	CIEA	
O=C1C(=CNc2cccc3ccccc23)C(=O)c2ccccc21	435514	MKVJCASQNVLHJZ-UHFFFAOYSA-N	299.329	4.215	30	50	CIEA	
N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccccc1	1397562	MLVQTZJXXMILIV-CQSZACIVSA-N	269.731	4.220	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)N[C@H](C)c1ccccc1	17949437	WLCBIPGLDVUHSP-QJPKHSJYSA-N	279.383	4.432	30	50	CIEA	
N#Cc1c(F)cccc1NCc1csc(-c2ccco2)n1	154884383	RMEJYOWIHVQYES-UHFFFAOYSA-N	299.330	4.026	30	50	CIEA	
C/C(=N\OCc1ccc(C)cc1)c1ccc(CC#N)s1	1403232	XEFIPCJRQFFIAD-QGOAFFKASA-N	284.384	4.063	30	50	CIEA	
N#C[C@H](c1ccc(Cl)c(Cl)c1)c1ccc(Cl)nn1	15442828	UHNLCOJROKKHGW-MRVPVSSYSA-N	298.560	4.092	30	50	CIEA	
CC(C)c1ccc(/C=N\Nc2ccccc2[N+](=O)[O-])cc1	32701415	RZOIYPSQRAHXHR-BOPFTXTBSA-N	283.331	4.164	30	50	CIEA	
C[C@H](Nc1nc(C(F)(F)F)cs1)c1ccc(C#N)cc1	301729559	OCJMVIHIGJJRIO-QMMMGPOBSA-N	297.305	4.207	30	50	CIEA	
N#C[C@H](c1ccccc1)c1ncc(Cl)cc1Cl	15781991	YNFBQANDJCQODQ-LLVKDONJSA-N	263.127	4.044	30	50	CIEA	
C=C(C)[C@@H]1CC=C(CN(C)Cc2ccncc2C)CC1	215681506	ZWPTYYMKZCDRTN-QGZVFWFLSA-N	270.420	4.124	30	50	CIEA	
N#Cc1sc2nc3c(c([C@@H]4CC=CCC4)c2c1N)CCC3	101068	PBPJCWZUVYNGIS-SNVBAGLBSA-N	295.411	4.063	30	50	CIEA	
CCCCCCCCCCCCCCC(=O)NCCO	59725642	UHPXXKLAACDXGS-UHFFFAOYSA-N	285.472	4.186	30	50	CIEA	in-vitro
CC1=NN([C@H](C#N)c2ccc(Cl)c(Cl)c2)C(C)(C)C1	1422384	UUVMCIRCUAAPCO-CYBMUJFWSA-N	296.201	4.418	30	50	CIEA	
O=C(/C=C/c1ccccc1Cl)c1nc2ccccc2[nH]1	4419797	QHFYRLZGVASYQT-MDZDMXLPSA-N	282.730	4.112	30	50	CIEA	
Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	63148470	XEFRSBQTXVJYKZ-UHFFFAOYSA-N	260.152	4.284	30	50	CIEA	
CSc1nc(Cc2ccccc2)cc(C(F)F)c1C#N	65365428	DXRUVYCZOREVCB-UHFFFAOYSA-N	290.338	4.204	30	50	CIEA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1C(F)(F)F	95671186	WWZNHODBHBVRID-UHFFFAOYSA-N	286.068	4.281	30	50	CIEA	in-vitro
Cc1cc(C)c(C#N)c(SCc2ccc(F)cc2)n1	131043	VBZHPLSEDALYKV-UHFFFAOYSA-N	272.348	4.002	30	50	CIEA	
CC#C[C@](O)(c1ccc2cc(OC)ccc2c1)C(C)(C)C	398923	VJWHWSRWEJBESU-IBGZPJMESA-N	282.383	4.105	30	50	CIEA	
C=CC[C@H](O)[C@@H](Sc1ccccc1)c1ccccc1	43199034	FVTVOKOEBUCNQQ-IRXDYDNUSA-N	270.397	4.457	30	50	CIEA	
N#CCCN1c2ccccc2Sc2ccccc21	1583695	YYDIIBWHOHWIOM-UHFFFAOYSA-N	252.342	4.203	30	50	CIEA	in-vitro
C=C1C[C@H]2[C@@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12	252426430	BFYIZQONLCFLEV-BIQFIRCYSA-N	296.410	4.030	30	50	CIEA	
CCCSC1=N/C(=C\c2ccccc2C)C(=O)S1	4913105	ONKAPQJBLZKYDP-XFXZXTDPSA-N	277.414	4.109	30	50	CIEA	
O=C(/C=C/c1ccc2ccccc2n1)c1cccs1	125216188	OVOZUSIYCCEINL-MDZDMXLPSA-N	265.337	4.192	30	50	CIEA	
C=C(C)CCN(C)Cc1ccccc1C(F)(F)F	170599646	ZZTUBKWEDWBRIB-UHFFFAOYSA-N	257.299	4.103	30	50	CIEA	
Cc1ccc(/N=C/c2cc(Br)ccc2O)cc1	100493	CVLPUORVUJWTIO-CXUHLZMHSA-N	290.160	4.214	30	50	CIEA	
C=CCNC(=O)c1sc2cc(Cl)ccc2c1Cl	2770215	GPEQTSMGVIMXII-UHFFFAOYSA-N	286.183	4.124	30	50	CIEA	
O=C1CCCCCCCCCC/C(=N\O)CCCO1	18024709	ALVVVGFCZNOOFD-JQIJEIRASA-N	269.385	4.055	30	50	CIEA	
C=C(C)C1(Cl)[C@H]2CC[C@H]1c1c(OC)ccc(OC)c12	101049744	LOOCZHGLXBNUMM-QWRGUYRKSA-N	278.779	4.232	30	50	CIEA	
CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1	4582768	WNRLHNGHSPYHMF-NYYWCZLTSA-N	299.757	4.195	30	50	CIEA	
N#Cc1ccccc1NC(=O)c1cc2c(s1)CCCCC2	6725391	YJMIXBRMRYEHMV-UHFFFAOYSA-N	296.395	4.141	30	50	CIEA	
O=C1C[C@H](c2cccs2)CC2=C1C=Nc1ccccc1N2	100128195	BIBZVJYQRWOUDD-LLVKDONJSA-N	294.379	4.277	30	50	CIEA	
O=C1C=C(Nc2ccc(Cl)cc2)C[C@H](c2ccco2)C1	6863468	DIEZPUQWGLSRSX-NSHDSACASA-N	287.746	4.376	30	50	CIEA	
CCCCOB(OCCCC)[C@@H]1C[C@H]1C(F)(F)F	169949337	DAYNCGMXRPDCQV-GHMZBOCLSA-N	266.112	4.060	30	50	CIEA	
CC(C)Cc1ccc(-c2csc(N)c2C#N)cc1	34144	PRJZQZQAJFCTNQ-UHFFFAOYSA-N	256.374	4.067	30	50	CIEA	
O=[N+]([O-])c1ccccc1N/N=C/c1ccc2ccccc2c1	4578506	OBOKRQBAWNEHIW-LDADJPATSA-N	291.310	4.194	30	50	CIEA	
C=C(C)CN(CC)Cc1ccc(OCCCC)cc1	23282060	QBSFMVVHRORGNQ-UHFFFAOYSA-N	261.409	4.264	30	50	CIEA	
C[C@H](/N=C(/S)Nc1ccc(F)cc1)c1ccccc1	143250	CSYTVYBQCGFZNX-NSHDSACASA-N	274.364	4.285	30	50	CIEA	
C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1	6556269	XIRQHDWKOLWYKM-SLDRDFCHSA-N	294.398	4.175	30	50	CIEA	
N#Cc1ncccc1-c1ccc(OCc2ccccc2)cc1	95495526	HYMGWZMAVNDGBY-UHFFFAOYSA-N	286.334	4.199	30	50	CIEA	
O/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	11954307	CSHSCZSZZRPRIQ-CAOOACKPSA-N	296.153	4.381	30	50	CIEA	
CCn1cc(CN2CCCCC[C@H]2c2ccco2)cc1C#N	72146675	RXLXXUGKYUGRAF-KRWDZBQOSA-N	297.402	4.090	30	50	CIEA	
C(=N/N(Cc1ccccc1)c1ccccc1)\c1cccnc1	4401968	JXKDVNSQSNFYGD-RCCKNPSSSA-N	287.366	4.122	30	50	CIEA	
O=C(/C=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2	4812630	PAGXLYGDWVWCJW-AATRIKPKSA-N	282.383	4.191	30	50	CIEA	
N#Cc1c(SCc2ccccc2F)ncc2c1CCCC2	6704121	JUCKVAROVHEWGY-UHFFFAOYSA-N	298.386	4.263	30	50	CIEA	
CCCc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1	285424	OVYPYLXGYOASCJ-UHFFFAOYSA-N	262.312	4.175	30	50	CIEA	
C=CCOc1ccc(NC(=O)c2cccc(Cl)c2)cc1	4839935	KOBBSQRSMXSKMD-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(F)cc1)C2	100834698	ORPNPOLCSMQLNJ-YVEFUNNKSA-N	273.351	4.147	30	50	CIEA	
COB(OC)c1c(C(C)C)cc(C(C)C)cc1C(C)C	169746689	KRQWDHHDTSORLQ-UHFFFAOYSA-N	276.229	4.045	30	50	CIEA	
COc1ccc2c(c1)C(=O)/C(=C/c1cccc(F)c1)CC2	195219	YBAJXFRKLQQZAX-NTEUORMPSA-N	282.314	4.047	30	50	CIEA	
O=C(/C=C/c1cccs1)c1cc(Cl)ccc1O	4804528	NZCPOWKQXJUSKP-GQCTYLIASA-N	264.733	4.003	30	50	CIEA	
COc1ccc(/C=N/c2ccc(C(F)(F)F)cc2)cc1	5358794	HDENBEYBAJDDLB-VXLYETTFSA-N	279.261	4.465	30	50	CIEA	
C=CCOc1ccc(CN[C@H](C)c2ccccc2)cc1	6587452	KEYFJLJHCAAQGQ-OAHLLOKOSA-N	267.372	4.102	30	50	CIEA	
CC(C)c1n[nH]cc1-c1ccc(C(C)(C)C#N)cc1	534651778	BCVMEERWYCSHPP-UHFFFAOYSA-N	253.349	4.001	30	50	CIEA	
O=C1C=CC=Cc2ccc(O)c(c2)Oc2ccc(cc2)CC1	1772820499	VFZXRGDMRSXXNZ-UHFFFAOYSA-N	292.334	4.269	30	50	CIEA	
CCOC1=CC(=O)/C(=C/C2([Si](C)(C)C)CC2)[C@H](C)C1	169829263	COGZQQUFIDGVAK-SLQMCABGSA-N	278.468	4.315	30	50	CIEA	
C(=N/N=C/c1cc2ccccc2[nH]1)\c1cc2ccccc2[nH]1	2874876	PGBSKKRAOVUPDU-AYKLPDECSA-N	286.338	4.102	30	50	CIEA	
Fc1c(F)c(F)c(/C=N/Cc2ccccc2)c(F)c1F	3122968	NVSXMIARPOKNGA-IFRROFPPSA-N	285.215	4.001	30	50	CIEA	
CSC1=N/C(=C\c2ccc3ccccc3c2)C(=O)S1	4755174	AGAYRTHCRSBHAA-LCYFTJDESA-N	285.393	4.173	30	50	CIEA	
CN(/N=C/c1c(O)ccc2ccccc12)c1ccccc1	4989793	YDSNHIHGCOYEKY-CPNJWEJPSA-N	276.339	4.016	30	50	CIEA	
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12	3973334	BFYIZQONLCFLEV-DAELLWKTSA-N	296.410	4.030	30	50	CIEA	biogenic,fda
C=CCOc1cccc(NC(=O)c2ccc(Cl)cc2)c1	4868088	GVYRZFARJWJGDI-UHFFFAOYSA-N	287.746	4.157	30	50	CIEA	
C=CCCCCC[C@@]1(O)CCC=CCC[C@]1(O)CC=C	71786781	PWKJCQXVDQIPKI-QZTJIDSGSA-N	278.436	4.291	30	50	CIEA	
C=C(Br)CN1CCCCC[C@@H]1c1ccc(C)o1	170634723	QQICIRYLIDHFIQ-CYBMUJFWSA-N	298.224	4.414	30	50	CIEA	
Clc1ccc(C=NNc2ccccc2)c(Cl)c1	252612909	IWZKRFCQRXJQIZ-UHFFFAOYSA-N	265.143	4.439	30	50	CIEA	
COc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)cc1	3999611	SFBMORDUSNFOIP-FMIVXFBMSA-N	291.350	4.083	30	50	CIEA	biogenic
CCOC1=CC(=O)/C(=C/C2([Si](C)(C)C)CC2)[C@@H](C)C1	169829266	COGZQQUFIDGVAK-SEVUAYLXSA-N	278.468	4.315	30	50	CIEA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	3875355	YNVGQYHLRCDXFQ-XGXHKTLJSA-N	284.443	4.314	30	50	CIEA	world
C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccco1	9011769	KAVXFKBRXKJHRF-BBATYDOGSA-N	294.354	4.111	30	50	CIEA	
Oc1ccccc1C=Nc1cc(Cl)ccc1Cl	254489136	QUHYROKUZIGSDC-UHFFFAOYSA-N	266.127	4.450	30	50	CIEA	
CC1(C)OB(/C=C/CCCc2ccccc2)OC1(C)C	169794513	HLUHQMVNJDKHRO-GXDHUFHOSA-N	272.197	4.197	30	50	CIEA	
O=C(/C=C\c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1	4582720	HNIRTLPJDDPNFR-WTKPLQERSA-N	287.702	4.144	30	50	CIEA	
N#C[C@H]1CCC[C@@](Cc2ccccc2)(c2ccccc2)C1=O	1564918	ZXSFYIXLJPDABS-YLJYHZDGSA-N	289.378	4.060	30	50	CIEA	
C[C@H]1C[C@H](CC(=O)NC2(C#N)CCCCC2)CC(C)(C)C1	170620618	USVPQCTXTZMMKO-LSDHHAIUSA-N	290.451	4.182	30	50	CIEA	
CCCCCCCCCCCCCc1nc(N)n[nH]1	211842791	FIWHEQLUEPQIPG-UHFFFAOYSA-N	266.433	4.240	30	50	CIEA	
C(=N/Nc1ccccc1)\c1ccc(-c2ccccc2)o1	5378763	QZZCCVJUBVUEPY-QGOAFFKASA-N	262.312	4.393	30	50	CIEA	
COc1ccc(N/C(C)=C/C(=O)c2ccc(F)cc2)cc1	6492584	IVPSEMPDQSQODW-VAWYXSNFSA-N	285.318	4.033	30	50	CIEA	
N#Cc1ccccc1NC1=CC(=O)C[C@H](c2ccccc2)C1	1445985	HELDKPNFQKPLBD-MRXNPFEDSA-N	288.350	4.001	30	50	CIEA	
CCc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)s1	13327166	GJFAQMMFQSQKJI-UHFFFAOYSA-N	290.413	4.113	30	50	CIEA	
N#Cc1c(N)nc2c(oc3ccccc32)c1-c1ccccc1	19373955	UBWHQFNUKBGOMJ-UHFFFAOYSA-N	285.306	4.102	30	50	CIEA	
c1ccc(C(=NCc2ccncc2)c2ccccc2)cc1	34396557	OFHYJEVHHZGHBW-UHFFFAOYSA-N	272.351	4.119	30	50	CIEA	
Cc1[nH]c2ccccc2c1C(=O)/C=C/c1cccs1	4977125	IUXSTVMOHVGQED-CMDGGOBGSA-N	267.353	4.434	30	50	CIEA	
C(=N\n1c2ccccc2c2ccccc21)\c1ccco1	5379657	BCHOMUPYRASOLK-PDGQHHTCSA-N	260.296	4.270	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)N[C@@H](C)c1ccccc1	17720754	WLCBIPGLDVUHSP-MDJJKAFGSA-N	279.383	4.432	30	50	CIEA	
COc1ccc(/C=N/c2ccc(C)c(C)c2)cc1OC	575193	QREALJWGNZFXDM-WOJGMQOQSA-N	269.344	4.071	30	50	CIEA	
O=C1/C(=C(\O)C(F)(F)F)CCC/C1=C\c1ccccc1	5124475	VHTLVAVJULGWDD-PYANCPKHSA-N	282.261	4.197	30	50	CIEA	
C=C[C@]1(O)C=CCC[C@@H]1C1=CC[C@@H]2[C@H]([C@@H]1C)C2(C)C	71786432	LFDCVCVCCMSVEU-PVWIJFIWSA-N	258.405	4.108	30	50	CIEA	
N#Cc1ccccc1CN1CCCCC[C@@H]1c1ccco1	77355777	QURDZKWEWPLHEY-QGZVFWFLSA-N	280.371	4.269	30	50	CIEA	
Cc1ccc(/C=C2\C(=O)[C@H]3CC[C@@]2(C)C3(C)C)cc1	102297123	IFRCODNIQRHSLF-NAVKMHBDSA-N	254.373	4.404	30	50	CIEA	
N#Cc1ccccc1NC(=O)Nc1ccc2ccccc2c1	201188	OZIDXBNHCQHLFY-UHFFFAOYSA-N	287.322	4.355	30	50	CIEA	biogenic
COc1cccc(/C=N/c2ccc(Cl)cc2Cl)c1O	255253	GTBPXZWAMXJNPS-CAOOACKPSA-N	296.153	4.458	30	50	CIEA	
Cc1cc(N/C=C/C(=O)c2cccs2)ccc1F	2857988	SUWLAZDQRODVAH-VOTSOKGWSA-N	261.321	4.004	30	50	CIEA	
CC/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccccc1	12384055	GKYTYMSYSSSDND-KNTRCKAVSA-N	297.427	4.096	30	50	CIEA	
O=C(Nc1cccc(Cl)c1)ON=C1CCCCC1	4583099	UKMIWIORUIAMMT-UHFFFAOYSA-N	266.728	4.209	30	50	CIEA	
O=C1CCCC2=C1[C@@H](c1ccccc1)Nc1ccccc1N2	106537	GKXJWNAWTABZBA-LJQANCHMSA-N	290.366	4.272	30	50	CIEA	
CC1(C)OB([C@H]2C[C@H]2C2CCCCC2)OC1(C)C	1775956469	DYVCJWOYPUWVFB-STQMWFEESA-N	250.191	4.049	30	50	CIEA	
CCCSC1=N/C(=C\c2cccc(Cl)c2)C(=O)S1	4905468	GCJFRPXWYVMECV-FLIBITNWSA-N	297.832	4.454	30	50	CIEA	
Cc1ccccc1-c1nc(C#N)c(N(C)C2CCCCC2)o1	1775975601	DKFHNVFAFXWZKY-UHFFFAOYSA-N	295.386	4.291	30	50	CIEA	
O=C1C=C(Nc2cccc(Cl)c2)C[C@H](c2ccco2)C1	17028598	PTYIYJLJTWHXJU-NSHDSACASA-N	287.746	4.376	30	50	CIEA	
N#C[C@@H]1CCC[C@@H](N[C@@H](c2ccccc2)c2ccco2)C1	248949571	ZRHZFCMQJHFHHH-KYJSFNMBSA-N	280.371	4.041	30	50	CIEA	
C=CCc1cccc(C)c1OCCN1C[C@@H](C)C[C@H](C)C1	4905940	KEVGSSGBDNQOAR-HOTGVXAUSA-N	287.447	4.080	30	50	CIEA	
C[C@@]12CCC(=O)[C@H]3O[C@]31CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257345528	ADQAIISRSVBSFL-AKCXZPCTSA-N	288.431	4.120	30	50	CIEA	
Cc1cc(N=C(O)C[C@H]2CCCC(O)=N2)c2ncccc2c1	329663801	QEDKRVLKDVWVOW-CYBMUJFWSA-N	297.358	4.030	30	50	CIEA	
C=C(Br)Cn1c(CC(C)C)nc2ccccc21	452550	WBCDCCCAKSEIBJ-UHFFFAOYSA-N	293.208	4.143	30	50	CIEA	
O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(Cl)cc1	476264	WKMNFGBLEOFREN-BQYQJAHWSA-N	293.700	4.427	30	50	CIEA	
C/C(=N\Nc1cccc2cccnc12)c1ccc(C)cc1	5380112	GNXUWYKCQKFROW-XSFVSMFZSA-N	275.355	4.379	30	50	CIEA	
FC(F)(F)/C(=N\c1ccccc1)OCc1ccccc1	44075572	KVGZVQNJUZHPJJ-XMHGGMMESA-N	279.261	4.496	30	50	CIEA	
Cc1nc(-c2cc(F)cc3cccnc23)c(C#N)c(C)c1C	216267889	DSQHAWYWVPZXDV-UHFFFAOYSA-N	291.329	4.233	30	50	CIEA	
Cc1n[nH]c(C)c1-c1ccc(C2(C#N)CCCC2)cc1	426405167	PXPWOXQWLWDEIX-UHFFFAOYSA-N	265.360	4.029	30	50	CIEA	
C=CCN(CC=C)C(=O)c1ccccc1SCCCC	10494607	GPNGDJXHZAGBHG-UHFFFAOYSA-N	289.444	4.393	30	50	CIEA	
CC(C)Oc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1	334161236	WWZYNUJAFALFQW-GZTJUZNOSA-N	284.315	4.133	30	50	CIEA	
COc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1	101013	VFEJJVZFQIPDKG-CAOOACKPSA-N	296.153	4.458	30	50	CIEA	
C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2s1	2907133	JUFTZTOABUZIDE-YIERNNEGSA-N	279.368	4.407	30	50	CIEA	
C[C@@](O)(C#Cc1ccccc1)c1ccc2ccccc2c1	4951302	PLHNZUUAZILOLP-HXUWFJFHSA-N	272.347	4.099	30	50	CIEA	
c1ccc(C2C3C[C@H]4O[C@@H]4CC2C3c2ccccc2)cc1	101051160	CLXVCBHWGSWFEI-SRLJOODASA-N	276.379	4.361	30	50	CIEA	
Clc1cccc(Cl)c1N/N=C/C1=NCCCCC1	351253	ARTXEQMUHUYJGL-RQZCQDPDSA-N	284.190	4.406	30	50	CIEA	
N#C[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1	1397622	BSVVRHQKPNQOMT-CQSZACIVSA-N	269.731	4.220	30	50	CIEA	
FC(F)(F)C(Cl)(Cl)[C@@](F)(Cl)C(F)(F)F	49952247	ZPGMWBFCBUKITA-REOHCLBHSA-N	287.389	4.190	30	50	CIEA	
CCCCCCCCCCCCN(C)CCN(C)C	59660509	LLJOASAHEBQANS-UHFFFAOYSA-N	270.505	4.401	30	50	CIEA	
CC(C)[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	208357534	ACYGRPVWJQOCHH-GFCCVEGCSA-N	250.191	4.000	30	50	CIEA	
C=C/C(O)=N/[C@H](C)c1ccc(Oc2cccnc2)c(F)c1	328599285	RGDPFCXRXDRXFB-LLVKDONJSA-N	286.306	4.217	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2cccc(C)c2C)cc1	4842191	FYRQLINAISDSKG-UHFFFAOYSA-N	281.355	4.121	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1	6697588	MXQLWLWVHPAPMK-UHFFFAOYSA-N	281.355	4.121	30	50	CIEA	
C[C@H](N/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)c1ccccc1	105196242	ALKIQXJQXTWWDL-IVVKDPCWSA-N	283.415	4.246	30	50	CIEA	
C[C@@H](/N=C(/S)Nc1ccc(F)cc1)c1ccccc1	143253	CSYTVYBQCGFZNX-LLVKDONJSA-N	274.364	4.285	30	50	CIEA	
O=C(/C=C/Nc1ccccc1C(F)(F)F)c1ccco1	616639	WHDCFLQIOXFLHF-BQYQJAHWSA-N	281.233	4.107	30	50	CIEA	
CCCCC(=O)[C@@H](C#N)c1ccc(Cl)cc1Cl	3132210	JDZHLCOSHMHRES-NSHDSACASA-N	270.159	4.360	30	50	CIEA	
N#CCCNc1cc(C(F)(F)F)cc(C(F)(F)F)c1	2147367	FELVVGBGNQORQT-UHFFFAOYSA-N	282.187	4.050	30	50	CIEA	
Cc1c(C(=O)/C=C/c2ccccc2)c2cc(O)ccc2n1C	3996185	SNQABLUBIZBSIP-DHZHZOJOSA-N	291.350	4.088	30	50	CIEA	
CC1=C(C)O[C@@](C)(C(=O)/C=C/c2ccccc2)CC1	235289	FNECYXBCOQYXIF-OAGJVSPASA-N	256.345	4.132	30	50	CIEA	
Cc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1Cl	4252522	LXIAAMCDAHDXEY-BQYQJAHWSA-N	272.731	4.250	30	50	CIEA	
Cc1ccc(N=Cc2ccc(N(C)C)cc2)c(C)c1	254557637	LENUXNNACZQFKE-UHFFFAOYSA-N	252.361	4.120	30	50	CIEA	
CCCOC(=O)[C@H](c1ccccc1)[C@H](C#N)c1ccccc1	1908708289	CIDQULHMLCIPQQ-QZTJIDSGSA-N	293.366	4.031	30	50	CIEA	
CCc1nc(N)c(C#N)c(-c2ccc(C(C)(C)C)cc2)c1C	19813184	MXJLVGUUVFUWJL-UHFFFAOYSA-N	293.414	4.371	30	50	CIEA	
N#CCc1c2ccccc2c(CC#N)c2ccccc12	160989	DVOPOFKLZRECLO-UHFFFAOYSA-N	256.308	4.125	30	50	CIEA	
CC(=O)O[C@]1(C#Cc2ccccc2)C[C@H]2CC[C@@]1(C)C2(C)C	226152815	BWSXVZBJOXUWRL-YZGWKJHDSA-N	296.410	4.186	30	50	CIEA	
Cc1cncc(CCC(O)=Nc2ccc(F)c(Cl)c2)c1	328592657	WNJHPTWWBGZMLB-UHFFFAOYSA-N	292.741	4.403	30	50	CIEA	
Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1	75247	HYWVXZNOBMXHDR-UHFFFAOYSA-N	296.395	4.059	30	50	CIEA	
C=CCCn1ccc(-c2cccc(-c3ccncc3C)c2)n1	23506636	XEXYNFCFGUVJGJ-UHFFFAOYSA-N	289.382	4.497	30	50	CIEA	
N#Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1	333987	IHEIHUAAHKRVKE-MDZDMXLPSA-N	282.730	4.020	30	50	CIEA	
CCN(CC)CC#C[C@@](OC)(c1ccccc1)C1CCCC1	1813514	KCPRPKFASBASSR-HXUWFJFHSA-N	299.458	4.064	30	50	CIEA	
CC(C)(C)C(=O)/C(=C/c1ccccc1)c1nc(O)cs1	4073094	OZPKDGIDZZTWHO-XFXZXTDPSA-N	287.384	4.005	30	50	CIEA	
C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc3sccc3c2)C1	328819927	PRHQDURTUIFRIU-YVEFUNNKSA-N	298.411	4.104	30	50	CIEA	
CC(C)=NN(C(=S)Nc1ccccc1)c1ccccc1	670418834	GWMJVRWDTMANAY-UHFFFAOYSA-N	283.400	4.286	30	50	CIEA	
C(=N/Nc1cccc2cccnc12)\c1ccc2ccccc2n1	4989935	NXRGMVNJCFBHMK-FYJGNVAPSA-N	298.349	4.229	30	50	CIEA	
CCCCCCCNC(=O)c1ccccc1Cl	100037582	RUDKLYCLLYYSKJ-UHFFFAOYSA-N	253.773	4.040	30	50	CIEA	
O=C1C=C(Nc2ccccc2)C[C@@H](c2ccccc2)C1	287655	TWQANWHARNYQGO-OAHLLOKOSA-N	263.340	4.129	30	50	CIEA	
C=C(C)COc1cc(C)cc2oc(=O)cc(CCC)c12	1164398	JBVDBSSAYPPLID-UHFFFAOYSA-N	272.344	4.009	30	50	CIEA	
C=C(C)COc1ccc(NC(=O)c2ccccc2C)cc1	9812735	IOJKSEGLBAXRJI-UHFFFAOYSA-N	281.355	4.202	30	50	CIEA	
CC1=CC=C[C@@H](C(C)(C)C(=O)O)[C@]1(C)/N=C/c1ccccc1	140098347	NPSRXSABNKSJHU-RJQOPERDSA-N	297.398	4.107	30	50	CIEA	
CC1=C(CCC#C[Si](C)(C)C(C)(C)C)C(=O)CC1	169807147	RTZVIFCASPMYNY-UHFFFAOYSA-N	262.469	4.497	30	50	CIEA	
CC(/C=C/c1ccccc1)=NNc1nc2ccccc2[nH]1	245328162	SMXDWAPICLXSTA-DXVPXYOPSA-N	276.343	4.064	30	50	CIEA	
N#CC1(Nc2ccc(Br)cc2)CCCCC1	265054	GHSVLMPBBRJBIR-UHFFFAOYSA-N	279.181	4.087	30	50	CIEA	
N#Cc1ccsc1NC(=O)c1cc(Cl)cc(Cl)c1	2642293	WUGDAEJLRYOXMB-UHFFFAOYSA-N	297.166	4.179	30	50	CIEA	
O=[N+]([O-])c1cc(/N=C/c2cccs2)ccc1Cl	585429	VAVXYDRAINVYPR-NTUHNPAUSA-N	266.709	4.060	30	50	CIEA	
CC[C@@H](C)/C=N/OC(=O)Nc1cccc(C(F)(F)F)c1	8195741	WUIGTLLCACQOSD-YFEDRJBBSA-N	288.269	4.286	30	50	CIEA	
O=C(/C=C1\C=CC=CN1Cc1ccccc1)c1ccccc1	71772751	CDRUXGHYKQGTPO-XDJHFCHBSA-N	287.362	4.339	30	50	CIEA	
Oc1ccccc1C=Nc1cccc(Cl)c1Cl	254762646	IOZIARNNNFGVFD-UHFFFAOYSA-N	266.127	4.450	30	50	CIEA	
C=CCc1ccc(OC(=O)Nc2ccccc2C)c(OC)c1	4800876	HKHJDRJSRXPMDX-UHFFFAOYSA-N	297.354	4.343	30	50	CIEA	
Clc1ccc(/C=N/c2ccc(Cl)cn2)cc1	100399381	GKEDCIOOKCPNRR-VIZOYTHASA-N	251.116	4.139	30	50	CIEA	
Cc1cc(C)c(C#N)c(SCc2c(F)cccc2F)n1	1026240	PXHOJIVQIMSVMW-UHFFFAOYSA-N	290.338	4.141	30	50	CIEA	
Cc1ccc(N/C(S)=N\Cc2ccc(F)cc2)cc1	2757130	WMKNLTWWDAZYTR-UHFFFAOYSA-N	274.364	4.032	30	50	CIEA	
N#Cc1ccccc1NC(=O)c1csc2ccccc12	6730724	BXMNOQMRAMAQGH-UHFFFAOYSA-N	278.336	4.025	30	50	CIEA	
CCCc1cc(O)nc(C(=Cc2cc(C#N)cs2)CC)n1	1857531799	IREAMCZGLYMBCE-UHFFFAOYSA-N	299.399	4.018	30	50	CIEA	
O=C1C=C(Nc2ccccc2F)C[C@@H](c2ccccc2)C1	449626	ROOAAVAGBSVNJK-CQSZACIVSA-N	281.330	4.268	30	50	CIEA	
CCn1c(SCc2ccc(C#N)cc2)nc2ccccc21	5113518	NMAMDZSAWWEGEQ-UHFFFAOYSA-N	293.395	4.220	30	50	CIEA	
CCN1C(=CC=Nc2ccccc2)Oc2ccccc21	1857524648	OVGXYOVQSWFWGU-UHFFFAOYSA-N	264.328	4.149	30	50	CIEA	
CC(C)c1cc(Cl)n2c(nc3ccccc32)c1C#N	544557	DORDTAVULPSVFK-UHFFFAOYSA-N	269.735	4.136	30	50	CIEA	
CC(C)=NC[C@@H](C)C(O)(c1ccccc1)c1ccccc1	31570782	OXJDSESRLSBTCU-MRXNPFEDSA-N	281.399	4.039	30	50	CIEA	
C=CCN(Cc1ccccc1)C(=O)/C=C\c1ccc(F)cc1	585138327	FUFNXKYTSGFSIU-RAXLEYEMSA-N	295.357	4.054	30	50	CIEA	
CC(C)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1	5614063	ZLBFONHNLFQYMF-VCHYOVAHSA-N	267.328	4.289	30	50	CIEA	
C(=NN=Cc1c[nH]c2ccccc12)c1c[nH]c2ccccc12	254046265	OUAMYDYQMNKPLV-UHFFFAOYSA-N	286.338	4.102	30	50	CIEA	
C/C(=N\OCc1cccnc1)c1ccc(F)c2ccccc12	2325703882	QZQPMCOUIQIMCC-FYJGNVAPSA-N	294.329	4.315	30	50	CIEA	
O=C(/C=C/c1ccc2ncccc2c1)c1ccc(Cl)cn1	170612937	HJHBWZMNHQNALQ-XBXARRHUSA-N	294.741	4.179	30	50	CIEA	
C=CC[N+]1(C[C@@H]2[C@H](C)C=C(C)C[C@H]2C)CCCCC1	245253934	UDMJNZRMOVJSLS-KZNAEPCWSA-N	262.461	4.412	30	50	CIEA	
CC1(C)CC(=O)[C@@H]2CCC[C@@]21CCC#C[Si](C)(C)C	169828631	ZRTIEKVKAGWCLU-YOEHRIQHSA-N	276.496	4.433	30	50	CIEA	
CC(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)C)c1	198438092	FPHIZLUIWBQZFA-UHFFFAOYSA-N	288.240	4.233	30	50	CIEA	
Cc1cccc(N/C(S)=N\Cc2ccc(F)cc2)c1	8683673	HEUUEILDGDMXKY-UHFFFAOYSA-N	274.364	4.032	30	50	CIEA	
Cc1oc(-c2ccc(C(F)(F)F)cc2)cc1C#N	255188068	INAINUJWXYJDPC-UHFFFAOYSA-N	251.207	4.146	30	50	CIEA	
C=C[C@]1(C)CC[C@@H]2[C@H](O1)c1ccccc1OC2(C)C	519529	WNGKNBXEGIYGPF-FRFSOERESA-N	258.361	4.270	30	50	CIEA	biogenic
CC[C@H](C)c1ccc(N/C(S)=N\Cc2ccccn2)cc1	13519600	LAMHBMMHCLQIKD-ZDUSSCGKSA-N	299.443	4.493	30	50	CIEA	
CC(C)[C@H]1CC[C@H](C)/C(=C/c2ccc(N(C)C)cc2)C1=O	32606319	WOUXIPVDQBXMCH-QPMKFSPVSA-N	285.431	4.407	30	50	CIEA	
CCO/N=C(\C)c1cc2c(ccc3ccccc32)o1	222034904	UZYFOWSATXVMAH-GZTJUZNOSA-N	253.301	4.347	30	50	CIEA	
Cc1c(Cl)cccc1N=Cc1ccc2c(c1)OCO2	254844921	QBMFUVVZAWMLSZ-UHFFFAOYSA-N	273.719	4.128	30	50	CIEA	
N#Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	2876125	VZSIKYBBDORAST-UHFFFAOYSA-N	278.138	4.444	30	50	CIEA	
COc1ccc(C(=O)/C=C/c2c(C)[nH]c3ccccc23)cc1	3997042	YMGMMNXHEHSRTR-VAWYXSNFSA-N	291.350	4.381	30	50	CIEA	
Oc1ccc(O)c([S@+]2CCC[C@H](C3CCCCC3)C2)c1	4084806	UNLLYVYAZQIRIP-VBKZILBWSA-O	293.452	4.065	30	50	CIEA	
C=C[C@]1(O)C=CCC[C@H]1C1=CC[C@@H]2[C@H]([C@H]1C)C2(C)C	257356942	LFDCVCVCCMSVEU-IJCAJFLPSA-N	258.405	4.108	30	50	CIEA	
CCCCCCCC[C@]1(C(=O)OC)CCCCC1=O	390824714	POJCZXHHFSZUPV-INIZCTEOSA-N	268.397	4.040	30	50	CIEA	
C=CCOc1ccc(Cl)cc1CNCc1ccccc1	2861891	YTTZNPNWPAAGMA-UHFFFAOYSA-N	287.790	4.195	30	50	CIEA	
O=C(/C=C/c1ccccc1F)c1ccc(Cl)cc1	4016431	UVDHXQBYZSKOPE-JXMROGBWSA-N	260.695	4.375	30	50	CIEA	
C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccnc1	7350087	XDEXSXZCSZRPSC-XDHOZWIPSA-N	294.383	4.041	30	50	CIEA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	8214647	NJCBUSHGCBERSK-UHFFFAOYSA-N	288.031	4.017	30	50	CIEA	investigational
O=C(Nc1ccc(Cl)cc1)O/N=C\c1ccc(F)cc1	16667816	DYCXXBIASQZWKD-MFOYZWKCSA-N	292.697	4.062	30	50	CIEA	
CN1[C@H](c2ccccc2)CC(=NO)C[C@H]1c1ccccc1	55450203	PBJCHMDKVHLZPM-ROUUACIJSA-N	280.371	4.025	30	50	CIEA	in-vitro
C=CCN(Cc1coc(C(C)C)n1)Cc1ccc(C)s1	952961127	MOLXRWKVKPOLHU-UHFFFAOYSA-N	290.432	4.356	30	50	CIEA	
O=C(/C=C/c1ccco1)c1ccc(Cl)cc1Cl	4534993	AJOIKJBJMCQVSB-GQCTYLIASA-N	267.111	4.483	30	50	CIEA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N\O	252695265	XLJMBRPBVDJBPJ-WYDXKEKMSA-N	285.387	4.079	30	50	CIEA	biogenic
Fc1ccc(F)c(C(F)(F)F)c1C(F)(F)F	100542258	XRUBRJBKRWEXAX-UHFFFAOYSA-N	250.088	4.002	30	50	CIEA	
C=CCSc1ccccc1C(=O)Nc1cccc(C#N)c1	6744156	JUQRSIQONQPCDE-UHFFFAOYSA-N	294.379	4.089	30	50	CIEA	
C=CCN(CC=C)CCOc1ccccc1C(C)(C)C	20272333	JDNOFXWNFCFPNM-UHFFFAOYSA-N	273.420	4.037	30	50	CIEA	
Cc1ccc([C@@H]2CC(=O)C=C(NCc3ccccc3)C2)cc1	100606918	HBSBPHPQSGPPRW-SFHVURJKSA-N	291.394	4.115	30	50	CIEA	
COc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1	287660	ZKGDHADDXRBATK-OAHLLOKOSA-N	293.366	4.138	30	50	CIEA	
CCCCCCCCCc1ccc(O)c(/C=N/O)c1	2510644	MJUVQSGLWOGIOB-GHRIWEEISA-N	263.381	4.493	30	50	CIEA	
CCCOc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1	2836621	RWUVVCRSJIXRPN-ZHACJKMWSA-N	285.343	4.185	30	50	CIEA	
S/C(=N/C12CC3CC(CC(C3)C1)C2)Nc1ccccc1	4347830	XUSOQQLCHAESHK-UHFFFAOYSA-N	286.444	4.353	30	50	CIEA	
ClC(=NNc1ccccc1)c1cccc(Cl)c1	257355390	ALKCQHMSVKTUPQ-UHFFFAOYSA-N	265.143	4.353	30	50	CIEA	
O/N=C/c1c(OCc2ccccc2)ccc2ccccc12	6927461	GODSLXIRMVBKLE-XDHOZWIPSA-N	277.323	4.227	30	50	CIEA	
CC1(C)OB([C@@H]2CC23CCC2(CC2)CC3)OC1(C)C	725351795	QHQHZFMLJBKRKU-GFCCVEGCSA-N	262.202	4.193	30	50	CIEA	
N#Cc1ccc2noc(-c3ccc(Cl)cc3)c2c1	1397465	YNZIEVMNQSVZFX-UHFFFAOYSA-N	254.676	4.020	30	50	CIEA	
C=CCc1ccc(Oc2cc(CC=C)cc(O)c2O)cc1	1585585	OPGPFZQBCIAFLI-UHFFFAOYSA-N	282.339	4.347	30	50	CIEA	biogenic,in-vitro
Oc1ccccc1C=Nn1c2ccccc2c2ccccc21	254818856	QHQJGFQRVILUJG-UHFFFAOYSA-N	286.334	4.382	30	50	CIEA	
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)o1	106645	OGJWJCPQPSCYLB-GOSISDBHSA-N	294.354	4.174	30	50	CIEA	
C[C@H]1CCc2c(sc(NC(=O)CC(C)(C)C)c2C#N)C1	1054212	IULWGNKPHGTXRJ-JTQLQIEISA-N	290.432	4.119	30	50	CIEA	
CCCOC(=O)[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1	1908708291	CIDQULHMLCIPQQ-ZWKOTPCHSA-N	293.366	4.031	30	50	CIEA	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=N\O)CC[C@@H]12	230109163	UPFPBOLHKZHRQR-NSHXEINSSA-N	299.414	4.382	30	50	CIEA	
C=CCc1cc(C)ccc1OCCCCN1CCCCC1	4845102	IFCUUEDOUVRXHO-UHFFFAOYSA-N	287.447	4.368	30	50	CIEA	
C/C(=C\N(C)C)C(=O)c1ccc(-c2cccs2)s1	5494343	SYEHTGQECBEAJC-MDZDMXLPSA-N	277.414	4.125	30	50	CIEA	
C[C@@H](C(=O)c1ccc(Cl)cc1)[n+]1cccc2ccccc21	3132812	WOENDLQUMWJMIW-ZDUSSCGKSA-N	296.777	4.225	30	50	CIEA	
C[C@@H]1C(=NO)[C@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1	13154932	XIRQHDWKOLWYKM-GTYSZEQSSA-N	294.398	4.175	30	50	CIEA	
O=C1CCCC/C1=C/Nc1cccc(C(F)(F)F)c1	17969234	YUMDIAZTZPMXTH-KTKRTIGZSA-N	269.266	4.144	30	50	CIEA	
N#Cc1ccc(CSc2nc3ccccc3s2)cc1	32614	KVGWIVCRWJUNPM-UHFFFAOYSA-N	282.393	4.460	30	50	CIEA	
C/C(=N\N=C(/Cl)c1ccccc1)c1ccccc1	5494486	BHXNYUFODCKMBX-VZWYLQGQSA-N	256.736	4.096	30	50	CIEA	
O=C(/C=C/c1ccccc1)c1cccc(Br)c1	13140771	JSYOJZCSZYJDIZ-MDZDMXLPSA-N	287.156	4.345	30	50	CIEA	
Cc1ccc(C)c(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2F)c1	253424926	MNEXCCHTDZCQAR-VMPITWQZSA-N	299.301	4.247	30	50	CIEA	
Cc1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1	192196	JAIJGFBQCIBINX-UHFFFAOYSA-N	289.338	4.134	30	50	CIEA	
C[C@@H]1CCc2c(sc(NC(=O)CC(C)(C)C)c2C#N)C1	1054213	IULWGNKPHGTXRJ-SNVBAGLBSA-N	290.432	4.119	30	50	CIEA	
CC(C)(C)OC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1	49886340	NHRAQTVNXGEHMF-AWEZNQCLSA-N	288.391	4.073	30	50	CIEA	
C=C1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1	225544198	MFRZPTGEHSFSMC-UHFFFAOYSA-N	285.174	4.177	30	50	CIEA	
N#Cc1ccc(-c2ccnc(C(F)F)c2)cc1Cl	725273500	HBRTZOUMEIDZMQ-UHFFFAOYSA-N	264.662	4.211	30	50	CIEA	
C=CCN(CC=C)CCCCOc1ccc(C)cc1C	3461670	YDAPMOFVFCIWCB-UHFFFAOYSA-N	273.420	4.136	30	50	CIEA	
C=CCOc1ccc(C(=O)Nc2ccccc2SC)cc1	8041670	ZKIIKUWIVAIYDP-UHFFFAOYSA-N	299.395	4.226	30	50	CIEA	
C(=N/OCc1ccccc1)\c1ccc(N2CCCCC2)cc1	2969132	KKCLSZPXYOMKDK-HMMYKYKNSA-N	294.398	4.228	30	50	CIEA	
Cc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1	4314239	XBROCKGLAZJKJG-ZHACJKMWSA-N	261.324	4.372	30	50	CIEA	aggregator
COc1ccc(/C(C)=N\Nc2nc3ccccc3s2)cc1	5030524	ZVDSAIAXLVLLBK-WQRHYEAKSA-N	297.383	4.141	30	50	CIEA	
C=CCOc1ccc(/C=C/C(=O)c2cccs2)cc1	5059400	GMYZAJWKBXBMGY-JXMROGBWSA-N	270.353	4.209	30	50	CIEA	
CCCCOB(OCCCC)[C@H]1C[C@@H]1C(F)(F)F	169949334	DAYNCGMXRPDCQV-QWRGUYRKSA-N	266.112	4.060	30	50	CIEA	
N#Cc1ccc(C(=O)Nc2cccc3ccccc23)c(F)c1	458731	FOBIZNCZEMSHAU-UHFFFAOYSA-N	290.297	4.103	30	50	CIEA	
N#Cc1c(Cl)cccc1[C@@H](C#N)c1ccc(F)cc1	1391588	GLPUYCDUKNZMMA-ZDUSSCGKSA-N	270.694	4.006	30	50	CIEA	
Cc1ccc(C(=O)/C=C\Nc2cccc(C)c2C)cc1	4754610	WFNHXFSDJDUQNY-QXMHVHEDSA-N	265.356	4.420	30	50	CIEA	
C=CC[Si](c1ccc(OC)cc1)(C(C)C)C(C)C	169837418	SARWQYGUFKUGTK-UHFFFAOYSA-N	262.469	4.357	30	50	CIEA	
COc1ccc(C=Nc2cc(C)ccc2C)cc1OC	252438247	LIFRPRMOUSVZMV-UHFFFAOYSA-N	269.344	4.071	30	50	CIEA	
CCCCCCCCOS(=O)(=O)c1ccc(C)cc1	2522830	LYQJBZLAANNIER-UHFFFAOYSA-N	284.421	4.061	30	50	CIEA	in-vitro
CN(C)c1ccc(/N=C/C=C/c2ccccc2)cc1	3091611	SSYNSOYWXDFBNQ-RZZDJWKDSA-N	250.345	4.168	30	50	CIEA	
N#Cc1ccccc1CSc1ccc2ccccc2n1	7199623	XRUFZRIDLTWOKF-UHFFFAOYSA-N	276.364	4.399	30	50	CIEA	
C#C[C@@](O)(c1ccc(Oc2ccccc2)cc1)C(C)(C)C	397651	ZDTXNENPXAORHZ-LJQANCHMSA-N	280.367	4.346	30	50	CIEA	
O=C1C=C(Nc2ccc(F)cc2F)C[C@H](c2ccccc2)C1	1446010	YRICUZFAJJZONL-ZDUSSCGKSA-N	299.320	4.407	30	50	CIEA	
CCCSC1=N/C(=C\c2sccc2C)C(=O)S1	4915305	HWTUNKYPCPBFSV-CLFYSBASSA-N	283.443	4.170	30	50	CIEA	
O=C1C=C(Nc2ccc(F)cc2)C[C@@H](c2ccccc2)C1	5224601	YJQGARCXOJCGFL-CQSZACIVSA-N	281.330	4.268	30	50	CIEA	
C=CC[C@@H]1[C@H]2c3ccccc3[C@@H](C[C@@H]2C)N1CC=C	169476373	VDISSRTUMNHMAB-OKDNKWQNSA-N	253.389	4.297	30	50	CIEA	
CSC(=CC(=O)c1ccc(Cl)cc1)SC	79617	GPYHXBMRTUGLQA-UHFFFAOYSA-N	258.795	4.090	30	50	CIEA	biogenic
C=CCN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O	2815314	GZGQNVNWZGUVNG-PTNGSMBKSA-N	295.363	4.062	30	50	CIEA	
N#CC1(c2ccc(Br)c(Cl)c2)CCC1	238535208	YQQOWPZGCLVUFX-UHFFFAOYSA-N	270.557	4.048	30	50	CIEA	in-vitro
CSc1ccc(N=Cc2ccc(N(C)C)cc2)cc1	254394191	GRMXJEYHXLKFJH-UHFFFAOYSA-N	270.401	4.225	30	50	CIEA	
OC(CCC1CCCC1)=Nc1ccc2nc[nH]c2c1	329070843	NODIXMMUUIQZJE-UHFFFAOYSA-N	257.337	4.121	30	50	CIEA	
C=CCNc1nc(-c2ccc(Cl)c(C)c2)cs1	2182260	PUYUPOKOCUSPEA-UHFFFAOYSA-N	264.781	4.370	30	50	CIEA	
N#Cc1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1	36532579	VTLQKXOLILACPF-UHFFFAOYSA-N	265.209	4.383	30	50	CIEA	in-vitro
C=C(Br)CN1CCCCC[C@H]1c1ccc(C)o1	170634721	QQICIRYLIDHFIQ-ZDUSSCGKSA-N	298.224	4.414	30	50	CIEA	
C[C@@H](CC#N)Nc1oc(-c2ccccc2)nc1C(F)(F)F	601111437	QVBXQZQDDMHMFR-VIFPVBQESA-N	295.264	4.074	30	50	CIEA	
N#C[C@@H]1CCC[C@H](N[C@H](c2ccccc2)c2ccco2)C1	221847134	ZRHZFCMQJHFHHH-UWWQBHOKSA-N	280.371	4.041	30	50	CIEA	
C=CCc1cc(Cl)ccc1OCCCNCCCC	3003077	NTOHCTDTDMWNAK-UHFFFAOYSA-N	281.827	4.227	30	50	CIEA	
Cc1ccc(/C=C2\CC/C(=C\c3ccc(C)o3)C2=O)o1	4784186	QMFNMQZCEILUQX-UTLPMFLDSA-N	268.312	4.319	30	50	CIEA	
CC(C)[C@@H](C)N(Cc1ccc(C#N)cc1)Cc1ccco1	55224591	LSJAKNYXSVJFMB-OAHLLOKOSA-N	282.387	4.198	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)Nc2cccc(C)c2)cc1	4819162	BIOWSRMZBKELIN-WYMLVPIESA-N	281.355	4.202	30	50	CIEA	
C=CCCOc1cncc(-c2scnc2C2CC2)c1	2325802109	IKLZKEADNXEXIM-UHFFFAOYSA-N	272.373	4.037	30	50	CIEA	
C=C(C)[C@H]1CC=C(CNc2ccc(OC)c(OC)c2)CC1	280517	POPSXTPXWYAPFZ-HNNXBMFYSA-N	287.403	4.418	30	50	CIEA	
N#Cc1cnccc1/C=C/C1=Cc2cc(Cl)ccc2OC1	2325718693	WLDUIBCBPBSGBQ-OWOJBTEDSA-N	294.741	4.096	30	50	CIEA	
N#C[C@@H](CC(=O)c1ccccc1)c1cccc(Cl)c1	1397564	XRLOMJLIOGRXDM-CQSZACIVSA-N	269.731	4.220	30	50	CIEA	
O=[N+]([O-])c1cccc(/C=N/c2ccc3ccccc3c2)c1	101126791	FGHYDJAALZTBAM-LDADJPATSA-N	276.295	4.499	30	50	CIEA	
COc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1OC	2171254	FHNHPQSUIARQJT-VCHYOVAHSA-N	289.762	4.416	30	50	CIEA	
C=CCC(C)(C)CN1CCC[C@@H]1c1c(C)noc1C	67820580	ARSJQVZLABUQGI-CQSZACIVSA-N	262.397	4.031	30	50	CIEA	
C=C[C@@]1(O)C=CCC[C@@H]1C1=CC[C@@H]2[C@H]([C@@H]1C)C2(C)C	71786430	LFDCVCVCCMSVEU-BVOVVCLWSA-N	258.405	4.108	30	50	CIEA	
C(=NN(Cc1ccccc1)c1ccccc1)c1ccncc1	252438232	IGLLZRSXKVWXEV-UHFFFAOYSA-N	287.366	4.122	30	50	CIEA	
Cc1nc(SCc2ccccc2)c(C#N)c(C)c1C	50205	YVMAIYNMNKERCH-UHFFFAOYSA-N	268.385	4.171	30	50	CIEA	
N#Cc1ccc(-c2ccc(Br)cc2)nc1Cl	43401830	BPLJZSUWZUCBBA-UHFFFAOYSA-N	293.551	4.036	30	50	CIEA	
C/N=C(/S)Nc1cc(Cl)ccc1Oc1ccccc1	8683600	HJZZIOPSCRUBPL-UHFFFAOYSA-N	292.791	4.460	30	50	CIEA	
C/C(=N\Nc1cccc(Cl)n1)c1cccc(Cl)c1	1875263565	OYHTYPHLDTUKRG-RQZCQDPDSA-N	280.158	4.225	30	50	CIEA	
COc1cccc(/C=N/c2cccc(C(F)(F)F)c2)c1O	255149	MSXNCMOBVGOLPW-DJKKODMXSA-N	295.260	4.170	30	50	CIEA	
COc1ccc(/C=N/CCC2=CCCCC2)cc1OC	12371173	AGVWXKRZQOAFLF-QGOAFFKASA-N	273.376	4.013	30	50	CIEA	
CN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	71783480	UBAQWNORUDXTNZ-UHFFFAOYSA-N	264.155	4.461	30	50	CIEA	
O/N=C(/Cl)c1c2ccccc2cc2ccccc12	100009696	HNCKUONLZVGZKH-BMRADRMJSA-N	255.704	4.368	30	50	CIEA	
Fc1c(F)c(F)c(/C=N\Cc2ccccc2)c(F)c1F	104212557	NVSXMIARPOKNGA-SCDVKCJHSA-N	285.215	4.001	30	50	CIEA	
C=CCc1cc(Cl)ccc1OCCCN[C@@H](C)CC	2823338	RDCDECHOIHHUNU-ZDUSSCGKSA-N	281.827	4.226	30	50	CIEA	
Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1	4252520	WJDZYSGZLCUOCA-SOFGYWHQSA-N	272.731	4.250	30	50	CIEA	
Cc1ccc(C(=O)/C=C/Nc2ccc(F)c(F)c2)cc1	409062313	ROXZWYCRLVBGFN-CMDGGOBGSA-N	273.282	4.082	30	50	CIEA	
N#Cc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	404064	TXRVDQMSXQKAPG-UHFFFAOYSA-N	265.914	4.044	30	50	CIEA	
CC(C)CCN(CC#Cc1ccccc1)CCC(C)C	3130602	SNHKHDKHJRYRSQ-UHFFFAOYSA-N	271.448	4.432	30	50	CIEA	
O=C(/C=C/c1cccc2ccccc12)c1ccncc1	4977136	GCRUQDILILGFIY-CMDGGOBGSA-N	259.308	4.131	30	50	CIEA	
Cc1ccsc1/C=N/Nc1ccc(Cl)cc1	5712347	FEJULDLDPVZAMQ-RIYZIHGNSA-N	250.754	4.156	30	50	CIEA	
CC(C)c1nnc(N=C(O)c2occc2C(C)C)s1	330465995	GVUHQEBMBILFGW-UHFFFAOYSA-N	279.365	4.014	30	50	CIEA	
COc1ccc(/C=N/c2cccc(Cl)c2C)cc1	273918	VZXYUKHHAOELFM-LICLKQGHSA-N	259.736	4.408	30	50	CIEA	
Clc1ccc(/C=N/c2nc3c(s2)CCCC3)cc1	2392004	GUFUIKVCVBRCGU-CXUHLZMHSA-N	276.792	4.426	30	50	CIEA	
CCCCCCCCCCCCCC[C@@H](O)CO	85479307	BTOOAFQCTJZDRC-MRXNPFEDSA-N	258.446	4.431	30	50	CIEA	in-vitro
CC[C@@H](c1ccc(OC)cc1)[C@H](C#N)c1ccccc1	4826280	MHTDLFLATDRAOV-ZWKOTPCHSA-N	265.356	4.496	30	50	CIEA	
Cc1c(Cl)cccc1N/C=C/C(=O)C(C)(C)C	16249978	BFKOQWMWMFUOCP-CMDGGOBGSA-N	251.757	4.189	30	50	CIEA	
C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(C)cc(O)cc1O	27645198	KDZOUSULXZNDJH-HUUCEWRRSA-N	258.361	4.422	30	50	CIEA	in-vitro
CCO[C@H](CSc1ccc(C#N)c(Cl)c1)C1CC1	1875309040	NKMLKMXZPDFFBA-CQSZACIVSA-N	281.808	4.119	30	50	CIEA	
CC(/C=C/c1ccccc1)=N\NC(=S)Nc1ccccc1	12582164	WXTRWBLOYMJMBA-OGMPJXADSA-N	295.411	4.062	30	50	CIEA	
CCCCCCCCCCCCN1CCC[C@@H](C(N)=O)C1	100813605	OOSWYPPXWOIAFP-QGZVFWFLSA-N	296.499	4.105	30	50	CIEA	
O=[N+]([O-])c1ccccc1/C=N/c1cccc2ccccc12	61543	MYPPMNRRESHLIA-LDADJPATSA-N	276.295	4.499	30	50	CIEA	
C=C1CCc2cc(-c3cn(C)c4cnccc34)ccc21	2325855558	GFXGBAUJISMIES-UHFFFAOYSA-N	260.340	4.200	30	50	CIEA	
CN(C/C=C/C#CC(C)(C)C)C/C=C/C#CC(C)(C)C	71784416	PUZZMHWRXUGORA-QHKWOANTSA-N	271.448	4.130	30	50	CIEA	
O=C(/C=C/c1cc2ccccc2s1)c1cccnc1	124858697	WUJCORUEEHMHTA-BQYQJAHWSA-N	265.337	4.192	30	50	CIEA	
C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc3sccc3c2)C1	328819924	PRHQDURTUIFRIU-SJCJKPOMSA-N	298.411	4.104	30	50	CIEA	
O=[N+]([O-])c1cccc(/C=N/c2ccc(O)c3ccccc23)c1	337314	PBHVLHRKLYPWBV-WOJGMQOQSA-N	292.294	4.204	30	50	CIEA	
Cc1ccc(Cl)cc1NC(=O)Oc1ccc(C#N)cc1	398056	YWJGNRWOBXOTIS-UHFFFAOYSA-N	286.718	4.131	30	50	CIEA	
C=CC(=O)c1ccccc1-c1ccccc1C(=O)C=C	43214960	LJGIDDZBQGXPPR-UHFFFAOYSA-N	262.308	4.091	30	50	CIEA	
C=CC[N+]1(C[C@H]2[C@@H](C)CC(C)=C[C@H]2C)CCCCC1	226780342	UDMJNZRMOVJSLS-FGTMMUONSA-N	262.461	4.412	30	50	CIEA	
O=C(/C=C\c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	4582460	QLTQCJDNKZWUPQ-KMKOMSMNSA-N	287.702	4.144	30	50	CIEA	
Clc1ccc(/C=N/Nc2ccccc2)cc1Cl	6240646	HUJFRRWPBYFYQI-CXUHLZMHSA-N	265.143	4.439	30	50	CIEA	
Cc1ccccc1N=NC(=NNc1ccccc1C)[N+](=O)[O-]	254836907	XVYXOGGMOVXHFY-UHFFFAOYSA-N	297.318	4.047	30	50	CIEA	
O=C(/C=C/C=C/c1ccccc1)c1ccc(F)cc1	1651055	WRVMWLUMYZPQIR-KBXRYBNXSA-N	252.288	4.278	30	50	CIEA	
Cc1sc(NC(=O)CCCc2ccccc2)c(C#N)c1C	4749949	HIPJGKOCJLTWQG-UHFFFAOYSA-N	298.411	4.198	30	50	CIEA	
O=[N+]([O-])c1ccc(SN=C2CCCCC2)cc1	4831696	APJLHVQPPBTJNX-UHFFFAOYSA-N	250.323	4.007	30	50	CIEA	
CCCCCC/C=C\CCCCCCCC(=O)NCCO	59725637	WFRLANWAASSSFV-FPLPWBNLSA-N	297.483	4.352	30	50	CIEA	endogenous,in-man
Fc1nn([C@H]2CCCCO2)c2ccc(C#CC3CCC3)cc12	114546721	OMMCXFAXAPVZLK-QGZVFWFLSA-N	298.361	4.026	30	50	CIEA	
Cc1cc(C(=O)/C=C/c2ccc(C(C)C)cc2)no1	328594238	FIONCFBSBTVOPU-RMKNXTFCSA-N	255.317	4.003	30	50	CIEA	
Cc1nc2c(cc1C(=O)/C=C/c1ccccc1)CCCC2	3996385	RNYVSAQJXGHDNK-VAWYXSNFSA-N	277.367	4.165	30	50	CIEA	
Cl/C(=N\N=C(\Cl)c1ccccc1)c1ccccc1	15773158	SAZIGIAVMOYTBU-SIJTWYJSSA-N	277.154	4.273	30	50	CIEA	
C=CCNC(=O)c1ccc(CSc2ccc(C)cc2)cc1	2866417	FNFBWKZZUOLYRY-UHFFFAOYSA-N	297.423	4.203	30	50	CIEA	
C/[S+]=c1\ssc2c1-c1ccccc1NC2(C)C	3880319	JCKHGFUUUVNDPU-UHFFFAOYSA-N	280.463	4.382	30	50	CIEA	
CC1(C)OB(C23CC(CCC(F)(F)F)(C2)C3)OC1(C)C	1772798847	XRRMRUUWZCKWHO-UHFFFAOYSA-N	290.134	4.345	30	50	CIEA	
C=C(C)COc1ccccc1NC(=O)NC1CCCCC1	9822700	CLOLUPOVDRVRQF-UHFFFAOYSA-N	288.391	4.096	30	50	CIEA	
C=CCc1cc(C=O)cc(OC)c1OCc1ccccc1C	615714	GOZXFICZRJLHFI-UHFFFAOYSA-N	296.366	4.124	30	50	CIEA	
O=C(Nc1cccc(Cl)c1)O/N=C\c1ccc(F)cc1	5005465	INNKESXEXWUXRT-MFOYZWKCSA-N	292.697	4.062	30	50	CIEA	
N#Cc1cnc2cnccc2c1Nc1cccc(C2CC2)c1	2325854659	ONRCXRMCYRRHSP-UHFFFAOYSA-N	286.338	4.122	30	50	CIEA	
Clc1cccc(/C=N/N=C/c2cccc(Cl)c2)c1	1694291	XMOVWXSCYLINBJ-BEQMOXJMSA-N	277.154	4.446	30	50	CIEA	
O=C(/C=C/c1cncs1)c1ccc2c3c(cccc13)CC2	129987785	AREDXUVZUPLBKI-VQHVLOKHSA-N	291.375	4.291	30	50	CIEA	
CCOc1nc(-c2ccc(Cl)cc2Cl)ccc1C#N	4053782	MVGYBNNUHQPPTP-UHFFFAOYSA-N	293.153	4.326	30	50	CIEA	
C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccco1	9015559	KAVXFKBRXKJHRF-ZMZPIMSZSA-N	294.354	4.111	30	50	CIEA	
CCN1/C(=C/C=Nc2ccccc2)Oc2ccccc21	254378952	OVGXYOVQSWFWGU-SOMKSJPXSA-N	264.328	4.149	30	50	CIEA	
CCCCCCCCCCCCCS(=O)(=O)O	1625794	GTSMGKYOGFOSAR-UHFFFAOYSA-N	264.431	4.185	30	50	CIEA	
N#Cc1c(-c2ccco2)c2ccc3ccccc3c2oc1=O	253470595	MLLHVMVCXIQUDZ-UHFFFAOYSA-N	287.274	4.078	30	50	CIEA	
C/C(=C\C(=O)c1cccnc1)Nc1cccc(Cl)c1C	4178014	SKPNCUKVAFXPGJ-PKNBQFBNSA-N	286.762	4.242	30	50	CIEA	
CCc1coc(N=C(O)C2(c3cccc(Cl)c3)CC2)n1	328589931	TZJYLSSGVKOYBJ-UHFFFAOYSA-N	290.750	4.210	30	50	CIEA	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1Cl	298840	SZLCNVQGOCMSPP-UHFFFAOYSA-N	282.652	4.292	30	50	CIEA	
C=CCn1c2ccccc2c2nnc(S[C@@H](C)CC)nc21	464593	IRPXILZPYAHAKL-NSHDSACASA-N	298.415	4.056	30	50	CIEA	
C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccccc1	2993421	RLOWCVNQLJYDSL-WYMLVPIESA-N	251.329	4.194	30	50	CIEA	
CC1(C)CC(=O)C=C(NCc2cccc(C(F)(F)F)c2)C1	13635378	MJVOPZSRCQXXHC-UHFFFAOYSA-N	297.320	4.068	30	50	CIEA	
Cc1ccc2c(c1)C(=O)/C(=C\C=C\c1ccncc1)CC2	2325750033	VZXFYUDSFISVGZ-FKJKDRHESA-N	275.351	4.159	30	50	CIEA	
CCc1c(C)nc(SCCC(C)C)c(C#N)c1C	614434	KDYSQTZIULYRRA-UHFFFAOYSA-N	262.422	4.271	30	50	CIEA	
Cc1ccnc(N=C(O)c2cc(C(C)C)oc2C)c1	330566775	GTQSKRCVWLCCOC-UHFFFAOYSA-N	258.321	4.051	30	50	CIEA	
Cc1ccc(NC2=C[C@@H](Nc3ccc(C)cc3)CC2=O)cc1	301744	PAJWRGCLCNCSHU-QGZVFWFLSA-N	292.382	4.053	30	50	CIEA	
N#C[C@@H](c1ccc(Cl)c(Cl)c1)c1ccc(Cl)nn1	15442826	UHNLCOJROKKHGW-QMMMGPOBSA-N	298.560	4.092	30	50	CIEA	
Cc1cc(C)c(C#N)c(SCc2ccccc2F)n1	31801	MJDDDMKIORFGEX-UHFFFAOYSA-N	272.348	4.002	30	50	CIEA	
Nc1sc2c(c1/C(O)=N/c1ccccc1Cl)CCC2	432428	FRZQRVULHPCQBG-UHFFFAOYSA-N	292.791	4.109	30	50	CIEA	
N#CCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1	1066489	FWYABNDIBQSDPB-UHFFFAOYSA-N	285.734	4.050	30	50	CIEA	
N#Cc1ccc(CSc2ccc3ccccc3n2)cc1	5627328	NAEMIEOREYYEEG-UHFFFAOYSA-N	276.364	4.399	30	50	CIEA	
Cc1ccc(O)c(/C=C2\Sc3ccccc3C2=O)c1	13764395	WKVMKPGNVLGUCF-DHDCSXOGSA-N	268.337	4.030	30	50	CIEA	
OC1=N[C@@H](/C(O)=N/C[C@@H]2C[C@H]2C2CCCCC2)CCCC1	329265987	CQAWMBHYKAAGBL-SOUVJXGZSA-N	292.423	4.058	30	50	CIEA	
CN(c1oc(C2CCCCC2)nc1C#N)C1CCCCC1	1775975811	LMRGWJLXDGOTJT-UHFFFAOYSA-N	287.407	4.363	30	50	CIEA	
CCOc1ccc(NC2=CC(=O)C[C@H](c3ccco3)C2)cc1	194354	OIUZPGQBYTWZHJ-CYBMUJFWSA-N	297.354	4.121	30	50	CIEA	
Brc1ccc(/C=N/c2ccccc2)cc1	575936	MJSLSMOBYCYMIM-XNTDXEJSSA-N	260.134	4.200	30	50	CIEA	
CCN1/C(=C/C(C)=O)Sc2ccc3ccccc3c21	4579139	FSYJVXBJEONOLT-GDNBJRDFSA-N	269.369	4.202	30	50	CIEA	
CC1=CC[C@@H](/C(C)=N/Nc2ccc([N+](=O)[O-])cc2)CC1	4990550	HYPLYHYRJADWPB-MLDYKZIASA-N	273.336	4.129	30	50	CIEA	
CCCCCCCCCCCCOC(=O)CS	59720832	TVMDUMQNXXNGMG-UHFFFAOYSA-N	260.443	4.380	30	50	CIEA	
Cc1ccc(/C=C2\C(=O)[C@@]3(C)CC[C@H]2C3(C)C)cc1	100020543	HEOCBCNFKCOKBX-SSEPWQBHSA-N	254.373	4.404	30	50	CIEA	in-man
N#Cc1cc(C2CCCCC2)cc(Br)c1O	155464	IKAZBMPVSDZVEK-UHFFFAOYSA-N	280.165	4.074	30	50	CIEA	
CCCCOc1ccc(/C=N/Nc2nc(C)cs2)cc1	3959000	YMKZLSJFEVLSKK-MHWRWJLKSA-N	289.404	4.076	30	50	CIEA	
C=C1CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=O	230508812	DYMNPQGMRMZYOM-QILLFSRXSA-N	276.420	4.333	30	50	CIEA	
C[C@@](C#N)(Nc1ccc(Cl)cc1)c1cccs1	163436	BKBOOCHDAJZQDU-ZDUSSCGKSA-N	262.765	4.252	30	50	CIEA	
N#Cc1sc2nc(C3CC3)cc(-c3ccccc3)c2c1N	193191	CJIOKDVXIJVQQW-UHFFFAOYSA-N	291.379	4.295	30	50	CIEA	
Cc1ccccc1NC1=CC(=O)C[C@H](c2ccccc2)C1	287646	STYXPQIFPHWSAL-MRXNPFEDSA-N	277.367	4.438	30	50	CIEA	
ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	1692554	NAXFZIAEWOZCSH-UHFFFAOYSA-N	266.127	4.220	30	50	CIEA	
C=CCNCCCCOc1ccccc1[C@@H](C)CC	3003097	DSTVOJQEKIJHGU-HNNXBMFYSA-N	261.409	4.135	30	50	CIEA	
CC(C)(C#N)c1ccc(-c2cnn([C@@H]3CCCCO3)c2)cc1	426434868	PTGSIRGQGQNPCS-KRWDZBQOSA-N	295.386	4.050	30	50	CIEA	
C=CCOc1c(C(C)C)cc(C(=O)O)cc1C(C)C	2029546	OIOXCRHTASIASQ-UHFFFAOYSA-N	262.349	4.196	30	50	CIEA	
CCOc1ccc(C(=O)/C=C/c2cccs2)cc1	4363314	MONAJWQTHQYBCW-MDZDMXLPSA-N	258.342	4.043	30	50	CIEA	
CCCCCCCCCCNC(=O)COc1ccccc1	97950845	YPTCPBDVSZEBHI-UHFFFAOYSA-N	291.435	4.322	30	50	CIEA	
COc1cccc(C(=O)/C=C/c2ccc(SC)cc2)c1	5068656	HSCMNNOGPNMPCD-DHZHZOJOSA-N	284.380	4.313	30	50	CIEA	
Oc1ccc2ccccc2c1/C=N/C1CCCCC1	100457892	BALNFYMIMXPXOU-LDADJPATSA-N	253.345	4.297	30	50	CIEA	
c1ccc(CO/N=C2\C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)cc1	1615574315	JDWFHCIBKNXTJP-SJUKYOPCSA-N	255.361	4.015	30	50	CIEA	
Cc1ccccc1/C=N/Nc1nc2ccccc2s1	4996172	OUKGDKUCGGEHBP-MHWRWJLKSA-N	267.357	4.051	30	50	CIEA	
N#Cc1cn(CCOc2ccccc2Cl)c2ccccc12	382162	QFQKDGMMCVGPSC-UHFFFAOYSA-N	296.757	4.245	30	50	CIEA	
C=C(C)C1(C(C)=O)C2c3ccccc3C1c1ccccc12	45028089	ACPYBGRFASZPAN-UHFFFAOYSA-N	274.363	4.429	30	50	CIEA	
CCN1C(=CC=C2C=CC=CC2=O)Sc2ccccc21	1857666545	WBCJJJVDRQXULZ-UHFFFAOYSA-N	281.380	4.082	30	50	CIEA	
CC/N=C(/S)Nc1ccccc1-c1ccccc1	8684854	CGFYUJHTAKYJHE-UHFFFAOYSA-N	256.374	4.071	30	50	CIEA	
CC(C)(C)c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1	13109283	RWJCELGQGGFLBR-YVLHZVERSA-N	294.350	4.306	30	50	CIEA	biogenic
CC(C)=NNc1nc2c(C)c(Cl)ccc2s1	585139689	SKCVRNMMMWIQKL-UHFFFAOYSA-N	253.758	4.066	30	50	CIEA	
O=C(/C=C\Nc1cccnc1)c1ccc(Cl)c(Cl)c1	5616466	AIBVDNHKPTWHQD-ALCCZGGFSA-N	293.153	4.197	30	50	CIEA	
N#Cc1ccccc1NC(=O)c1cc(Cl)cc(Cl)c1	6730742	CELXAYFZZWKKJI-UHFFFAOYSA-N	291.137	4.117	30	50	CIEA	
C=CCNCCCCOc1ccccc1[C@H](C)CC	3003096	DSTVOJQEKIJHGU-OAHLLOKOSA-N	261.409	4.135	30	50	CIEA	
C(#Cc1ccccc1C#Cc1ccccc1)c1ccccc1	3091490	XOJSMLDMLXWRMT-UHFFFAOYSA-N	278.354	4.486	30	50	CIEA	
C[C@H](C(=O)c1ccc(Cl)cc1)[n+]1cccc2ccccc21	3132813	WOENDLQUMWJMIW-CYBMUJFWSA-N	296.777	4.225	30	50	CIEA	
COc1ccc(C(=O)/C=C(\C)Nc2cccc(F)c2)cc1	4833281	RHLGHYFHHYOXEK-ZRDIBKRKSA-N	285.318	4.033	30	50	CIEA	
N#Cc1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12	88466451	PNZCYKIZTBMTSW-UHFFFAOYSA-N	290.166	4.144	30	50	CIEA	
Oc1ccccc1/C=N/N=C1c2ccccc2-c2ccccc21	262738	LYTGWZJOGKZSPL-FYJGNVAPSA-N	298.345	4.244	30	50	CIEA	
Cc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1	4310046	XTHGMMSMWJSJSG-YRNVUSSQSA-N	273.335	4.439	30	50	CIEA	
C=C(C)Cn1c(-c2ccc(N(C)C)cc2)nc2ccccc21	299802	PULOZDHKYXSVNN-UHFFFAOYSA-N	291.398	4.345	30	50	CIEA	
C=CCN(CC=C)C(=O)Nc1ccc(Cl)cc1Cl	396211	WFJBSIFTOFRPJU-UHFFFAOYSA-N	285.174	4.199	30	50	CIEA	
CC(C)(C)c1cc(CCC#N)cc(C(C)(C)C)c1O	2464582	GFYMECOPFJQEAI-UHFFFAOYSA-N	259.393	4.443	30	50	CIEA	
Oc1ccc(C=Nn2c3ccccc3c3ccccc32)cc1	252438224	FVZQRLHCNICBKC-UHFFFAOYSA-N	286.334	4.382	30	50	CIEA	
CCCCCCCCCCCCCC[C@H](N)CO	38152014	MNGRWBQCRJBGSJ-INIZCTEOSA-N	257.462	4.397	30	50	CIEA	
O/C(=N/C1CCC2(CC1)CC2)Nc1cc(C2CC2)ccn1	329601118	XLCJZNJUDFYWEA-UHFFFAOYSA-N	285.391	4.008	30	50	CIEA	
C=C[C@]1(O)CCCC[C@H]1C1=C[C@H]2[C@@H](C[C@H]1C)C2(C)C	43762894	BNVFREOZKSZWTA-GHVFGFPKSA-N	260.421	4.332	30	50	CIEA	
COc1ccc2c(c1)CCC/C2=N\Nc1ccc(C)cc1	4800348	UQSSWTMSDHLTMB-CZIZESTLSA-N	280.371	4.156	30	50	CIEA	
CCCOc1ccc(N/C=C/C(=O)C(C)(C)C)cc1	2832759	QLVOIDJWUIIUIA-ZHACJKMWSA-N	261.365	4.016	30	50	CIEA	
CCCCCCCCCCc1c(C)nc(C)[nH]c1=O	59729422	NSWAMROVEOOFGX-UHFFFAOYSA-N	264.413	4.070	30	50	CIEA	
Cc1ccc(N=Cc2ccc3c(c2)OCO3)cc1Cl	254438956	HBKFAZZGUWZLRS-UHFFFAOYSA-N	273.719	4.128	30	50	CIEA	
N#Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N	135743	OQHXZZGZASQSOB-UHFFFAOYSA-N	265.914	4.044	30	50	CIEA	in-vitro
N#Cc1ccc(OC(=O)Nc2cccc3ccccc23)cc1	398034	XAZVKKSHCGVLFE-UHFFFAOYSA-N	288.306	4.322	30	50	CIEA	
Cc1sc(NC(=O)c2ccc(Cl)s2)c(C#N)c1C	1021606	JIFVXXSXTJYXJD-UHFFFAOYSA-N	296.804	4.204	30	50	CIEA	
N#CCCCSCc1coc(-c2ccc(F)c(F)c2)n1	190935398	UXGROSKMXCJWHM-UHFFFAOYSA-N	294.326	4.157	30	50	CIEA	
CC1(C)CC(=NO)C(N=Nc2ccc(F)cc2)=C(O)C1	245239879	GOVBINZOMCCBIE-UHFFFAOYSA-N	277.299	4.329	30	50	CIEA	
C=CCc1ccc(OCc2ccccc2)c(OC)c1	39368	NSCLRALYUOMPCL-UHFFFAOYSA-N	254.329	4.003	30	50	CIEA	
O=C1/C(=C/c2cccs2)COc2ccc(Cl)cc21	366830	CZKJECVPCAVHIM-RMKNXTFCSA-N	276.744	4.060	30	50	CIEA	
CCCCc1ccc(-c2csc(N)c2C#N)cc1	2104894	LNLLHBMJPBKKNA-UHFFFAOYSA-N	256.374	4.212	30	50	CIEA	
COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	4276698	DGBWMHMJGJSEOH-DHZHZOJOSA-N	272.731	4.245	30	50	CIEA	
CC1(C(Cl)(Cl)Cl)C=C(Cl)C(=O)C(Cl)=C1	336859	UKZRDSWXCVWWLD-UHFFFAOYSA-N	294.392	4.191	30	50	CIEA	
C/C(=N\Nc1ccccc1Cl)c1cccs1	5494721	SKYXTCHHDCQYCX-NTEUORMPSA-N	250.754	4.238	30	50	CIEA	
N#CCCN(C(=O)Nc1ccc(Cl)cc1)c1ccccc1	2871676	ZJXSWOSCNKMOFU-UHFFFAOYSA-N	299.761	4.292	30	50	CIEA	
C[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	96429656	WRZFUOOSXMQGBT-ILOICZLQSA-N	294.398	4.271	30	50	CIEA	
CCOC(=O)c1ccc(/N=C/c2ccc(OCC)cc2)cc1	244748	KHOXQZUPVCAJFD-CPNJWEJPSA-N	297.354	4.013	30	50	CIEA	
CCC(Cl)=NOC(=O)Nc1ccc(C(C)C)cc1	245326455	KGXGIBGBLJSDEY-UHFFFAOYSA-N	268.744	4.321	30	50	CIEA	
Cc1snc(SCc2ccc(Cl)cc2)c1C#N	3015828	INFADWRJMKREDL-UHFFFAOYSA-N	280.805	4.269	30	50	CIEA	
CN(C)c1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1	214959767	NDGQXGIMKHOFJK-IZZDOVSWSA-N	285.774	4.302	30	50	CIEA	
C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCC	4566950	NIYUTNIJVUFXDR-UHFFFAOYSA-N	298.491	4.323	30	50	CIEA	
C=CCOC(=O)c1cc2[nH]c3c(c2cc1Cl)CCCC3	4727712	MFWITXASLWQPQR-UHFFFAOYSA-N	289.762	4.043	30	50	CIEA	
CCOc1cc(C#N)ccc1OCc1cccc(Cl)c1	2886571	OIICXOSMAZHJEL-UHFFFAOYSA-N	287.746	4.189	30	50	CIEA	
CCCCCCCCCCC[C@H]1N[C@H](C(=O)O)CS1	43393801	FNBSOIBCKUUVJJ-KBPBESRZSA-N	287.469	4.023	30	50	CIEA	in-vitro
FC(F)Oc1c(C(F)(F)F)cccc1C(F)(F)F	263624027	MUEKEJRWCYKKNK-UHFFFAOYSA-N	280.114	4.326	30	50	CIEA	
Cc1ccc(N=Cc2sc3ccccc3c2O)nc1	952853166	HUDGAUWTZNOLGF-UHFFFAOYSA-N	268.341	4.061	30	50	CIEA	
CC1(C)CC[C@@H](N2CCC(C#N)(c3ccccc3)CC2)C1	1258602942	RLPWZWBKDSEKTI-QGZVFWFLSA-N	282.431	4.122	30	50	CIEA	
C=CCOc1ccccc1CNc1ccccc1C	2894106	QLUOVWRGTFFWCM-UHFFFAOYSA-N	253.345	4.172	30	50	CIEA	
CC[C@H](c1ccc(OC)cc1)[C@@H](C#N)c1ccccc1	4826273	MHTDLFLATDRAOV-MSOLQXFVSA-N	265.356	4.496	30	50	CIEA	
Fc1ccc(C/N=C(/S)Nc2ccc(Cl)cc2)cc1	8577742	FMYPUUAXYVLJDH-UHFFFAOYSA-N	294.782	4.377	30	50	CIEA	
O=C(/C=C\c1ccccc1Cl)c1ccc(F)cc1	17023288	VXYSLQXVRKLSBO-YFHOEESVSA-N	260.695	4.375	30	50	CIEA	
N#Cc1c(Br)cccc1Oc1ccccc1	95495726	ALIYNKFWPSXARU-UHFFFAOYSA-N	274.117	4.113	30	50	CIEA	
CC1(C)OB([C@@H]2CC23CCC(F)(F)CC3)OC1(C)C	1857780112	JTKLHWXHWKVOCE-SNVBAGLBSA-N	272.144	4.048	30	50	CIEA	
N#Cc1ccc(-c2ccncc2)nc1SC1CCCC1	2325752745	NZPOVMBUIWZDLV-UHFFFAOYSA-N	281.384	4.050	30	50	CIEA	
Cc1cc(Oc2ccc(C#N)c(C#N)c2)cc(C)c1Cl	453309	QBJYDFHEKNIGIC-UHFFFAOYSA-N	282.730	4.493	30	50	CIEA	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	4293593	JBXAGWCLKWPVFB-XCVCLJGOSA-N	287.702	4.144	30	50	CIEA	
Cc1ccc(-c2csc(N/N=C/c3ccco3)n2)c(C)c1	4527921	WOQJKKKVACEACJ-RQZCQDPDSA-N	297.383	4.466	30	50	CIEA	
O=C(/C=C/c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1	4582413	ZRHDHSKYOFPGOJ-JXMROGBWSA-N	287.702	4.144	30	50	CIEA	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3ccccc3c2)c1	4990616	SRRGDGYBSLYXRQ-WOJGMQOQSA-N	292.294	4.204	30	50	CIEA	
C/C(=N\N=C(/C)c1ccc(F)cc1)c1ccc(F)cc1	12342962	BTCAYYIXEROQOH-AYKLPDECSA-N	272.298	4.198	30	50	CIEA	
C=CCn1cc(CN(Cc2cccc(C)c2)C(C)C)c(C)n1	55281924	GEDMUHNRUDVXLU-UHFFFAOYSA-N	297.446	4.097	30	50	CIEA	
CCCCCCCCCCCC(=O)CC(=O)OC	72400066	DTBSXIIDKUOHEN-UHFFFAOYSA-N	256.386	4.040	30	50	CIEA	in-vitro