smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)ccc1OC(C)=O	5789513	IVWBZDWNZPBERX-RGVLZGJSSA-N	398.444	3.432	30	50	GGEA	
C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3	1129170	VOWAPORXSKMQNS-LBPRGKRZSA-N	394.518	3.006	30	50	GGEA	
N#Cc1ccc2c(c1)N(C(=O)C(O)=Nc1ccc(Oc3cnccn3)cc1)CC2	328596726	UTTNSWKEVABZHF-UHFFFAOYSA-N	385.383	3.318	30	50	GGEA	
C[C@@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)[N+](=O)[O-]	38394532	TYYQPIFWISYHQT-INIZCTEOSA-N	393.443	3.376	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CNC(=O)c3ccco3)C2)cc1	12712255	USUTYJNZEIHMSL-FQEVSTJZSA-N	380.488	3.044	30	50	GGEA	
Cc1c(CN[C@@H]2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C#N)n1C	170084434	OMJXMRNUIKSNFG-MRXNPFEDSA-N	376.382	3.119	30	50	GGEA	
Cc1nc(C#N)c(N2CCC(C(=O)N3CC[C@H](C(F)(F)F)C3(C)C)CC2)o1	281885325	OZQYGIHQBOPMAZ-AWEZNQCLSA-N	384.402	3.261	30	50	GGEA	
COc1ccc(C(=O)/C=C2\Nc3nonc3N=C2c2ccc(OC)cc2)cc1	1848444044	DXSNCXZDSJKTDO-WJDWOHSUSA-N	376.372	3.400	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC	2801427	LRBHXNRXPAVGPK-LJQANCHMSA-N	383.444	3.401	30	50	GGEA	
O=C(Nc1ccc(F)cc1)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2	328603987	HZWJZHHKIHMRLQ-CQSZACIVSA-N	393.422	3.237	30	50	GGEA	
N[C@@](C(=O)NCCSC(F)(F)F)(c1cc(F)cc(F)c1)C(F)(F)F	225704405	DWKRMYSXKFMWJX-SNVBAGLBSA-N	382.276	3.050	30	50	GGEA	
C=CC[C@H]1N(C(=O)Nc2ccc3c(c2)S(=O)(=O)CC(=O)N3)CCCC1(C)C	880983069	RTSRBLWOBOGMRO-MRXNPFEDSA-N	391.493	3.011	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)n1	91644134	PVHFAKYCVWXQSF-UHFFFAOYSA-N	389.503	3.108	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NC[C@@H]2CCN(Cc3ccccc3F)C2)c1	952966077	GAHNVJVASVOCFW-IBGZPJMESA-N	394.490	3.200	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)N=N1	2325890962	IEXFDBXKHDPUMH-SFHVURJKSA-N	380.492	3.237	30	50	GGEA	
CC1(C)Cc2c(sc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)c2C#N)CO1	4844574	MTJOQIVGYKHLFQ-GHMZBOCLSA-N	376.865	3.493	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1	100334945	MKOCHHZBQPEFGS-KRWDZBQOSA-N	386.404	3.077	30	50	GGEA	
N#Cc1ccccc1CSCCNC(=O)[C@H](O)c1ccc(Cl)cc1F	253429668	HWSWZTYMPZBOTJ-QGZVFWFLSA-N	378.856	3.434	30	50	GGEA	
COc1cccc(/C=C2\Oc3cc(OCC(=O)NC(C)C)ccc3C2=O)c1OC	263585176	FYDPNVYILHSCFD-GRSHGNNSSA-N	397.427	3.223	30	50	GGEA	biogenic
CCN(CC)c1ccc(/C=N\N2CCN(c3ccccc3OC)CC2)c(O)c1	16678435	DXFUOAIOGSWNKN-QJOMJCCJSA-N	382.508	3.403	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2cc(OC)ccc2OC)cc1	6876035	LAOFGZFESCMAPT-UDWIEESQSA-N	399.476	3.227	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccnc1	8471288	XOCWSSOGZVGCGP-UHFFFAOYSA-N	377.473	3.208	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1ccon1)C2	14752893	UCWRTNRQXYWHNW-GOSISDBHSA-N	397.523	3.063	30	50	GGEA	
N#Cc1ccc(CN2CCC[C@]3(CCC(=O)N(CCc4ccccn4)C3)C2)cc1	91656860	AYHLZWHQNWCQIJ-DEOSSOPVSA-N	388.515	3.401	30	50	GGEA	
CCN1CCC[C@@H](CN(C)C/C(O)=N/[C@](C)(C#N)C(C)C)[C@@H]1c1cnn(C)c1	328653895	XBKHINHOWMEERD-IOMROCGXSA-N	388.560	3.020	30	50	GGEA	
N#Cc1ccc(Sc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1	1875391173	YKRNVZWCCKIOMZ-UHFFFAOYSA-N	381.509	3.270	30	50	GGEA	
OCC#Cc1csc(CN2CCc3[nH]nc(CCc4ccccc4)c3C2)c1	23367607	VMRKLKUSXOYFKM-UHFFFAOYSA-N	377.513	3.159	30	50	GGEA	
C[Si](C)(C)c1ccc(C/C(O)=N/Cc2ccc(N3CCOCC3)nc2)cc1	328589903	OKHKWNBZMZMOMR-UHFFFAOYSA-N	383.568	3.163	30	50	GGEA	
N#Cc1ccc(N2CCC(NCCN3CC[C@@H](c4ccccc4)C3)CC2)nc1	95525149	DEYGTXHHUUQKBX-OAQYLSRUSA-N	375.520	3.001	30	50	GGEA	
CCCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2	1073291284	IRUZTHSKUSIZMN-MSOLQXFVSA-N	380.488	3.053	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCCN(Cc3ccccc3F)CC2)c1	952974234	LKZXOOVSCDVJAM-UHFFFAOYSA-N	394.490	3.296	30	50	GGEA	
C=C(C)CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2C	14537742	BYVXPAWZFXTCGO-ZDUSSCGKSA-N	388.468	3.102	30	50	GGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	19760731	SVNIIIGSTSAGCX-UZLBHIALSA-N	383.444	3.082	30	50	GGEA	
C=CCC1(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)CCCCC1	1875313009	LRJOBFZNWOVETF-SJORKVTESA-N	380.529	3.247	30	50	GGEA	
COC(=O)c1cccc(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)c1	67513743	DBFYWKDBPRSFOP-UHFFFAOYSA-N	375.384	3.370	30	50	GGEA	
C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)[C@@H]1CCCO1	12408396	YYLAPWNRQGFWKY-KRWDZBQOSA-N	388.489	3.241	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C	14950603	WRUHWYOLNXAPSE-OAQYLSRUSA-N	395.547	3.199	30	50	GGEA	
COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O	5433234	ZJPBWUZYVGPQFE-MRXNPFEDSA-N	388.493	3.322	30	50	GGEA	
CC1(C)CC(=O)C(=CNCC2CCN(C(=O)Nc3ccccc3)CC2)C(=O)C1	100567663	HGZIMFKFEXPHKM-UHFFFAOYSA-N	383.492	3.362	30	50	GGEA	
N#Cc1c(NC(=O)CCn2cc(Br)cn2)sc2c1CCCC2	2780707	MURIOCUGKIPGHS-UHFFFAOYSA-N	379.283	3.486	30	50	GGEA	
O=C(/N=C(/NC(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1	2576807	NRBUVVTTYMTSKM-UHFFFAOYSA-N	378.388	3.350	30	50	GGEA	in-vitro
N#CCCn1ncc2c(N3CCC[C@H]3c3cncc(Br)c3)ncnc21	895705969	DMMRQRFUVSSCSL-HNNXBMFYSA-N	398.268	3.239	30	50	GGEA	
CC1(C)OB([C@H]2CCN(C(=O)NC[C@@H]3CCOC4(CCC4)C3)C2)OC1(C)C	1776007809	YGNOSBXULRZXQX-CVEARBPZSA-N	378.322	3.213	30	50	GGEA	
Cc1nn(CCO)c(C)c1-c1cc(-c2cc(F)c(F)c(F)c2)nc(N)c1C#N	71763428	CSEWIKNDBMPFGO-UHFFFAOYSA-N	387.365	3.092	30	50	GGEA	
C=CCc1cc(CN2CCC[C@@H](CNC(=O)c3cn(C)nc3C)C2)ccc1OC	820505592	FLPPNABSSXVTLK-IBGZPJMESA-N	396.535	3.108	30	50	GGEA	
CCOC(=O)[C@@H]1[C@@H](B2OC(C)(C)C(C)(C)O2)[C@@H]1C1CN(C(=O)OC(C)(C)C)C1	1857786528	RDDVRAXWGIVFKC-ILXRZTDVSA-N	395.305	3.125	30	50	GGEA	
CC1(C)OB(c2cnc(Oc3ccc(OC(F)(F)F)cc3)nc2)OC1(C)C	725448700	WTSYDTMPTKJRHE-UHFFFAOYSA-N	382.147	3.467	30	50	GGEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(F)cc1	4742220	KDUXLDODBSJBFX-MDOVXXIYSA-N	397.402	3.212	30	50	GGEA	
C#CCCC1(CCC(=O)NCC23CCC(C(=O)OCC)(CC2)C(C)(C)O3)N=N1	2325892805	GHPGCWXICQOIKH-UHFFFAOYSA-N	389.496	3.129	30	50	GGEA	
CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)c(C#N)c1C	4385432	WCPMOTZZVCHYRJ-ZDUSSCGKSA-N	397.456	3.097	30	50	GGEA	
Cc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1[N+](=O)[O-]	4671837	SDLNDGALUJQNQX-UHFFFAOYSA-N	378.182	3.143	30	50	GGEA	
C=CCC(=O)N1[C@H]2CC[C@H]1CN(C(=O)c1nc(O)c3ccccc3c1C)CC2	2325878650	XEBYMIHYBKXPGY-HOTGVXAUSA-N	379.460	3.030	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(NC(=O)Cn3cccn3)c(C)c2)N=N1	2325894817	RBAOWPMTWYOAJK-UHFFFAOYSA-N	378.436	3.124	30	50	GGEA	
C[C@@]1(O)CCOC2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2)C1	2356144465	ZCMFPBQAWIQAQU-JOCHJYFZSA-N	383.488	3.116	30	50	GGEA	
CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1C#N	2881357	TUQFDKUZBXWGKX-UHFFFAOYSA-N	393.472	3.479	30	50	GGEA	
CCCCCCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	53308004	KQQZBXVSHIUACI-UHFFFAOYSA-N	375.517	3.164	30	50	GGEA	biogenic
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1Cl	17078042	AQLYYMLYSRJENN-AVZKPZGTSA-N	382.243	3.249	30	50	GGEA	
N/C(=N\OC(=O)COc1ccc(Br)cc1)c1ccc(Cl)cc1	4685108	FYDIZZVSPHFADT-UHFFFAOYSA-N	383.629	3.345	30	50	GGEA	
N#Cc1cnc(N2CC[C@@H](NC(=O)c3cc4cc(F)ccc4[nH]3)C2)c(Cl)c1	1875333853	NXTZXBSDCZONRN-CQSZACIVSA-N	383.814	3.236	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@H]3C[C@H]3c3ccc(OC)cc3)nc2C#N)CC1	1857798994	ITTNAEHKCWWXCR-IRXDYDNUSA-N	396.447	3.104	30	50	GGEA	
Cc1ccc(CCC(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cc1C	219329337	LNNMNTYQBSLJKN-FGZHOGPDSA-N	378.472	3.460	30	50	GGEA	
CC[C@](C)(CCNC(=O)N1CCn2nc(C#N)cc2C1)c1ccccc1OC	426534081	QNLZZEFYINYMAF-OAQYLSRUSA-N	381.480	3.047	30	50	GGEA	
COc1cccc2c1OCCCN(C1CCN(c3cc(C#N)ccn3)CC1)C2	95499664	RFRCYJUYKFTNLE-UHFFFAOYSA-N	378.476	3.215	30	50	GGEA	
C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@]3(O)C(=O)CF)[C@]2(C)CCC(=O)C=C12	257355434	AQKQDPGSWSFRHL-XBPWWSPHSA-N	378.484	3.005	30	50	GGEA	
C[C@@H]1CCc2cc(C#N)c(N3CCc4[nH]nc(C5CCN(C)CC5)c4C3)nc2C1	1875396818	CYHXLMNGDPQYRU-OAHLLOKOSA-N	390.535	3.173	30	50	GGEA	
CCCCCn1c(N/N=C(\c2ccccc2)C(C)C)nc2c1c(=O)[nH]c(=O)n2C	5008268	JPJDPVLDPQHJHI-JLPGSUDCSA-N	396.495	3.086	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)cc1	13004909	MFTVZCVQAFKWCV-LJQANCHMSA-N	381.428	3.315	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1cn([C@@H](C)CC)cc(C(=O)NCc2ccco2)c1=O	14991372	XEGROBBDNLUGEO-INIZCTEOSA-N	399.491	3.381	30	50	GGEA	
CCOc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)cc1	19741216	VYJGJXAQJPKXOZ-QHCPKHFHSA-N	378.516	3.006	30	50	GGEA	
Cc1cccc(/C(N)=N/OC(=O)COc2ccc(C)cc2Br)c1	5092891	WLTPWIZHQZFFLK-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc3c4c(cccc24)CC3)c2ccccc21	915185	NRMJBKPTYXCGAE-VWLOTQADSA-N	381.431	3.379	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6812977	AKYJPVJSADULFA-SFHVURJKSA-N	396.399	3.128	30	50	GGEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1	9435987	XIQQWDURRZEPBZ-CQSZACIVSA-N	385.376	3.362	30	50	GGEA	
N#Cc1ccccc1CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1	72161284	USVUXAOUZRVRAW-AGILITTLSA-N	387.483	3.349	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccn1	2369453	ZZIMZSHPRHYZTB-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
C=CCc1cc(CN2CCC(c3nnc(CO)n3C)CC2)ccc1OC(C)C	820505644	NYWKGNVUJZKQPW-UHFFFAOYSA-N	384.524	3.203	30	50	GGEA	
Cc1ccc(CCC(=O)N[C@H]2CCOC[C@@H]2Oc2ccc(C#N)cc2)cc1C	1565510168	LNNMNTYQBSLJKN-VXKWHMMOSA-N	378.472	3.460	30	50	GGEA	
Cn1nc(C(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)c2cc(F)ccc21	1776002810	FFOUGKRNLFFMFF-YEJXKQKISA-N	399.275	3.411	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H]2CN[C@H](c3ccc(Br)cc3)C2)N=N1	2325900570	AMDOKNAOGGCRHA-CVEARBPZSA-N	389.297	3.324	30	50	GGEA	
COc1ccc([C@@H]2CN(C(=O)c3ccccc3C#N)[C@@H]3C4CCN(CC4)[C@H]23)cc1	95354823	DQZUEOQHHLJVMO-YTFSRNRJSA-N	387.483	3.269	30	50	GGEA	
CCC(=O)N(c1ccccc1)C1CCN(Cc2cc(C#CCO)cs2)CC1	822528776	HEQHHKKQSZPTAP-UHFFFAOYSA-N	382.529	3.500	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCN(C(=O)c2ccco2)CC1	1506407107	UHCCIHPMGSXISA-UHFFFAOYSA-N	392.455	3.161	30	50	GGEA	
N#Cc1cc(F)cc(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)c1	1857719960	XQDSPHAEEIHFGS-VXKWHMMOSA-N	393.462	3.375	30	50	GGEA	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc2c(c1)OCCO2	9423541	AHGBIRHLEUUXRV-UHFFFAOYSA-N	391.452	3.298	30	50	GGEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@@H]2C[C@@]23CCOc2ccccc23)cn1	329959032	QYNPZCPHAKDGJO-YZVAWVHESA-N	398.482	3.029	30	50	GGEA	
COc1cc(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)cc(OC)c1	426443025	BIHMEDOBKLIVOU-UHFFFAOYSA-N	379.460	3.471	30	50	GGEA	
N#Cc1ccc(N2CCC(C(=O)N3CCCCC[C@@H]3c3ncon3)CC2)c(F)c1	286054341	LNDZAQBZLHWPAQ-LJQANCHMSA-N	397.454	3.441	30	50	GGEA	
C=CCS(=O)(=O)N1CCC[C@@](Cc2cccc(Cl)c2)(C(=O)OCC)C1	14973200	TXOTZWQCJSXLLW-SFHVURJKSA-N	385.913	3.044	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	19898795	KCMRMBCOWCPPNG-HXUWFJFHSA-N	378.472	3.443	30	50	GGEA	
CC(C)c1cc(/C(O)=N/CCCn2cccnc2=O)c2cnn(C(C)C)c2n1	328591864	ZLEUSLCMQAYVHM-UHFFFAOYSA-N	382.468	3.087	30	50	GGEA	
N#Cc1cccc(N2CCN(Cc3ccc(CN4CCCC4)s3)CC2=O)c1	82156822	JZHNJAIYZBNLRH-UHFFFAOYSA-N	380.517	3.064	30	50	GGEA	
COc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1	32575542	JCSIKBAFKGSIQK-JAIQZWGSSA-N	390.852	3.051	30	50	GGEA	
O=S(=O)(N/N=C\c1c[nH]nc1-c1ccc(F)cc1)c1ccc(Cl)cc1	17077497	MNCKFOSXFFPTBF-JMIUGGIZSA-N	378.816	3.182	30	50	GGEA	
N#Cc1ccccc1-c1c(-c2ccccc2)ncn1CCN1CCC[C@@H](C(N)=O)C1	65464264	RFTHRTPXYBOOLT-HXUWFJFHSA-N	399.498	3.286	30	50	GGEA	
CCOC(=O)[C@H]1[C@H](C2CN(C(=O)OC(C)(C)C)C2)[C@H]1B1OC(C)(C)C(C)(C)O1	1857786536	RDDVRAXWGIVFKC-SOUVJXGZSA-N	395.305	3.125	30	50	GGEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@@H]1CCCO1	5445791	BEATVPNQNPHFCV-OXJNMPFZSA-N	393.439	3.453	30	50	GGEA	
C#CCCC1(CCC(=O)NCC(F)(F)Oc2ccc(C(=O)O)cc2C)N=N1	2325901062	SBFAEKVYHKIAMG-UHFFFAOYSA-N	379.363	3.137	30	50	GGEA	
COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2	2848498	USTWFIZLYYDPCD-UHFFFAOYSA-N	387.486	3.252	30	50	GGEA	
Cc1nccn1CC[C@H]1CCCCN1C(=O)c1cccc(C#CC(C)(C)O)c1	1506398068	UOINNGLUKVYHGO-OAQYLSRUSA-N	379.504	3.399	30	50	GGEA	
O=C(NCCc1ccccc1)[C@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	14999977	NODFMBDEJRISIL-JOCHJYFZSA-N	386.495	3.026	30	50	GGEA	
C=CCCC(=O)N1CC[C@@]2(CCCN(Cc3cccc(OC)c3OC)C2=O)C1	12092823	HNOJBNKSUMLURR-QFIPXVFZSA-N	386.492	3.011	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	6785994	HKLZTRMPCJZXRW-GOSISDBHSA-N	396.399	3.210	30	50	GGEA	
N#Cc1cc(S(=O)(=O)Nc2ccc3oc(O)nc3c2)ccc1C(F)(F)F	443397727	FRAHHXSQTHSNRI-UHFFFAOYSA-N	383.307	3.225	30	50	GGEA	
CC[C@@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1	1506402345	XDIOUPOBTITOAL-HXUWFJFHSA-N	399.512	3.094	30	50	GGEA	
Cc1ncc2c(n1)[C@@]1(CCCN(C(=O)Cn3c(C)c(C#N)c4ccccc43)C1)CC2	2356159314	VNWZNGLFVOGFOL-DEOSSOPVSA-N	399.498	3.426	30	50	GGEA	
COc1ccccc1OCC(=O)O/N=C(\N)Cc1ccc(Cl)cc1Cl	4845329	SQWLYQFCCGCREJ-UHFFFAOYSA-N	383.231	3.439	30	50	GGEA	
COc1cc(CNC=C2C(=O)CC(c3ccccc3)CC2=O)cc(OC)c1OC	100522980	TXRHZHATKNEXFC-UHFFFAOYSA-N	395.455	3.402	30	50	GGEA	
CC1(C)CN(Cc2ccccc2)CC[C@@H]1/N=C1/NS(=O)(=O)c2ccccc21	390894142	ISUNCIFETGWAGR-IBGZPJMESA-N	383.517	3.026	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6812974	YVBSJJMPXCJKEJ-SFHVURJKSA-N	396.399	3.128	30	50	GGEA	
O=C1C(Cl)=C(N2CCC(C(=O)NC3CCCC3)CC2)C(=O)c2ccccc21	5903463	MNVYDOLEKGRAHQ-UHFFFAOYSA-N	386.879	3.287	30	50	GGEA	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cccc(Cl)c3Cl)[C@@]12C#N	230025508	JVADAEPYKLFVFA-CWRNSKLLSA-N	379.247	3.208	30	50	GGEA	
CNCCCc1n[nH]c(NC(=O)[C@@H](C)c2ccc(Cl)c(Cl)c2)c1C#N	170591039	FFEAREDFQPQESK-JTQLQIEISA-N	380.279	3.482	30	50	GGEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)ccc1OC(C)=O	5668874	LWMRCUPIORNNGU-KEBDBYFISA-N	386.408	3.189	30	50	GGEA	
COCc1nn2c([C@@H]3C(=O)C=C(C)OC3=O)ccnc2c1-c1cccc(Cl)c1	67630602	IFUGDCUSYIWRQR-GOSISDBHSA-N	397.818	3.309	30	50	GGEA	
C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3csc(C)n3)n2)C1	20534792	UVOJGTFBKWOQKK-UHFFFAOYSA-N	381.461	3.333	30	50	GGEA	
Cc1nc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)nc2c1CCCC2	827801460	GLOYYGLIDUDBIX-UHFFFAOYSA-N	375.472	3.487	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1cccc(F)c1)C2	14541767	VJTYYHHYKLKXQV-LJQANCHMSA-N	396.510	3.481	30	50	GGEA	
CC(=O)C1=C(C)N[C@H](c2ccc([N+](=O)[O-])cc2)N[C@H]1c1ccc([N+](=O)[O-])cc1	19325656	OUBTXSONBROKEO-OALUTQOASA-N	382.376	3.299	30	50	GGEA	
CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	2531268	KZAHCKZJOSCYJN-SRZZPIQSSA-N	391.880	3.386	30	50	GGEA	
C=CCc1cc(CNC(=O)Cc2ccc(OCC#N)cc2)cc(OC)c1OC	110261555	MWGCFOVDFCNVED-UHFFFAOYSA-N	380.444	3.194	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1	55224935	SACMJXXUMBITSW-UHFFFAOYSA-N	386.471	3.174	30	50	GGEA	
COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/CCc2c(F)cccc2F)cn1	328624460	JXSUJWPKDRQAND-MAUKXSAKSA-N	379.407	3.085	30	50	GGEA	
C=CCN(CC=C)Cc1ccc(OC[C@@H](O)CN2CCCCCC2)c(OC)c1	12094115	SLFUWYYKQVCIRE-NRFANRHFSA-N	388.552	3.485	30	50	GGEA	
CC(=O)N(Cc1cncnc1)[C@H]1CCCN([C@H](C)c2ccc(C#N)cc2)CC1	328631302	KGVLYEKBFHAYIB-VGSWGCGISA-N	377.492	3.312	30	50	GGEA	
CCc1nc2cc(NC(=O)N3CCN(c4ccc(C#N)cn4)CC3)ccc2o1	172252733	VYZKLQWUHAOXHE-UHFFFAOYSA-N	376.420	3.011	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC	2801428	LRBHXNRXPAVGPK-IBGZPJMESA-N	383.444	3.401	30	50	GGEA	
Cc1cc(C)cc(-c2c(C#N)c(N)nc3c2CN(C(=O)c2ccccn2)CC3)c1	72119496	QISKYYVMOUWEHV-UHFFFAOYSA-N	383.455	3.413	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1	826609061	YYUSMTDQBKEMKQ-QFIPXVFZSA-N	392.430	3.032	30	50	GGEA	
C=CCSc1nnc([C@H]2CCCN(Cc3ccc(OC)c(OC)c3)C2)n1C	15067242	GGACVFLUZLXNQD-INIZCTEOSA-N	388.537	3.490	30	50	GGEA	
C[C@@H]1C[C@@H](NC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)c2ccccc2O1	297750351	KIDJXFNICQYWLS-QGPMSJSTSA-N	378.432	3.028	30	50	GGEA	
Cc1ccc(-c2ccc3nnc(CNC(=O)c4cccc(C#N)c4)n3n2)cc1C	263616372	IIMMMMCXKHCFTN-UHFFFAOYSA-N	382.427	3.210	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(OC)cc1	1118162	MPOVOVKVTRTZRU-UHFFFAOYSA-N	387.490	3.327	30	50	GGEA	
Cc1ccc(S(=O)(=O)O[C@@H](C)[C@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	2508298	MFRBMNNZDFDJOF-HOTGVXAUSA-N	398.502	3.191	30	50	GGEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cn2c(C)cccc2n1	328603675	GXAJPLTUOVQPRB-PXNSSMCTSA-N	397.479	3.110	30	50	GGEA	
N#C[C@@H](c1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc2c(c1)OCC(=O)N2	377917783	UGMKIYUZSLDSLA-FUHWJXTLSA-N	376.416	3.321	30	50	GGEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1[N+](=O)[O-]	245226515	AEMHJOZHNODFDD-VAVFJIJOSA-N	391.383	3.304	30	50	GGEA	
CC1(C)CC(=O)C=C(C(=O)N2CCO[C@@H](Cc3cccc4ccccc34)C2)O1	14964662	QOIHBSAHCOJIJJ-IBGZPJMESA-N	379.456	3.262	30	50	GGEA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1	19799474	WOFNWSYQGGEDJA-CQSZACIVSA-N	375.538	3.432	30	50	GGEA	
Cc1cc(C)nc(/N=C2\N=C(O)C[C@@H](C(=O)O)N2c2ccc(F)c(Cl)c2)n1	1878665	UVFYJPLHWMSETR-ZDUSSCGKSA-N	391.790	3.193	30	50	GGEA	
N#Cc1sc(N2CCCN(c3nc(Cl)c(C#N)s3)CC2)nc1Cl	225650226	WCQUEWYQGFIBEO-UHFFFAOYSA-N	385.305	3.366	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1	4986727	KCDPBNLUCYPWGH-NVXWUHKLSA-N	391.423	3.428	30	50	GGEA	
CSCCCN1CCC2(CC1)CCN(Cc1ccc(C#N)cc1)C[C@H]2CO	97529011	WKLUNOYUCXNQIJ-NRFANRHFSA-N	387.593	3.208	30	50	GGEA	
Oc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O	4677121	ATTPJQOUXCLWJY-PXLXIMEGSA-N	396.495	3.314	30	50	GGEA	
N#CCCn1c(=O)c(C(=O)NCCc2ccc(Cl)cc2)c(O)c2ccccc21	170624793	YRIBSXBFUOMKSY-UHFFFAOYSA-N	395.846	3.247	30	50	GGEA	
CNC(=O)c1ccc([C@H]2CCCCN2CC(O)=Nc2sccc2C#N)n1C	328652592	WLUPTNGEOYCWFW-OAHLLOKOSA-N	385.493	3.133	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1	12970157	RXDGUPBFKSDJPP-LJQANCHMSA-N	396.443	3.013	30	50	GGEA	
COc1ccc2ccccc2c1-c1cc(CNc2[nH]c(=N)c(C#N)nc2C)on1	1875256867	QPYGTKYYBCJWIH-UHFFFAOYSA-N	386.415	3.498	30	50	GGEA	
Cc1cc(F)ccc1-c1c(C#N)c(N)nc2c1CN(C(=O)c1cccnc1)CC2	72154276	PIHUNVANWVILHC-UHFFFAOYSA-N	387.418	3.244	30	50	GGEA	
C#CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	96308763	OUPLWOYUYWTFRA-IBGZPJMESA-N	381.453	3.345	30	50	GGEA	
C=C(C)CNC(=O)[C@H]1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1	12757777	FUUSDCZMZHHULA-NRFANRHFSA-N	381.564	3.023	30	50	GGEA	
Cc1sc(NC(=O)CSc2ncc(C#N)c(N)n2)nc1-c1ccccc1	7461830	RMTUBFGCVPMDAM-UHFFFAOYSA-N	382.474	3.093	30	50	GGEA	
CCCC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)[C@H](C(=O)OC)C1=O	100319512	FXODHHQBNWSFNZ-KRWDZBQOSA-N	388.420	3.418	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCN(c3nc4ccccc4o3)CC2)s1	65455496	PZWNGGMSZVHAKY-UHFFFAOYSA-N	381.501	3.334	30	50	GGEA	
Cc1noc(C)c1CCC(=O)N1CCc2[nH]nc(-c3ccc(C#N)cc3)c2C1	23158979	CQKKZQHVFGVWJO-UHFFFAOYSA-N	375.432	3.071	30	50	GGEA	
COc1ccccc1NC(=O)CSc1nc2c(cc1C#N)N1CCC2CC1	4623376	WFYQGOKXRHFGPV-UHFFFAOYSA-N	380.473	3.390	30	50	GGEA	
CN(CCc1ccccc1)C1(C(=O)N2CCC(C#N)CC2)Cc2ccccc2C1	72135387	FWBNHRIZYJOUAR-UHFFFAOYSA-N	387.527	3.461	30	50	GGEA	
N#CCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21	170624781	SIQFTEVXQRASCN-UHFFFAOYSA-N	381.819	3.204	30	50	GGEA	
COc1cccc(-c2ccc(C(=O)N3CCN(c4ncccc4C#N)CC3)o2)c1	97088231	QJXFCBXVXNGOQX-UHFFFAOYSA-N	388.427	3.184	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N(Cc2ccncc2)C[C@H]2CCCO2)cc1	1506423265	USCWXPGKOUYGLG-OAQYLSRUSA-N	378.472	3.025	30	50	GGEA	
CC/N=C1\S[C@H](CC(=O)Nc2ccc(N3CCCCC3)cc2)C(=O)N1CC	15684948	DXOHSJIUAPHDGA-QBEKEKFNSA-N	388.537	3.345	30	50	GGEA	
C#C[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)N[C@@H]1CCN(c2cccc(Br)c2)C1	2325828358	FHPGRRQCGFWGEZ-PAYONLEZSA-N	388.309	3.224	30	50	GGEA	
CCOC(=O)c1cc(Br)cc(C#N)c1I	263624526	RHRXTGXRJMPYAS-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
COc1ccc(NC(=S)N/C(N)=N/c2nc(C)c3ccc(C)cc3n2)cc1	13543656	QPHMDKRQOBRGDK-UHFFFAOYSA-N	380.477	3.188	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1	19770238	UKVXRONDAJVAQF-YCRPNKLZSA-N	396.487	3.408	30	50	GGEA	biogenic
COc1cccc2c1OC[C@@H](NC(=O)CC1=C(c3ccccc3)CCC1=O)C2	824801386	RPJOBGAEDBIAGE-KRWDZBQOSA-N	377.440	3.322	30	50	GGEA	
Cc1cc(F)ccc1NC(=O)[C@H](C)NC(=O)c1ccc(C#CC(C)(C)O)cc1	1506410517	LTKCLLGNKBXYGJ-HNNXBMFYSA-N	382.435	3.014	30	50	GGEA	
C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@H]1CC(Cc2cccc(Cl)c2)=NO1	11997032	NBAALZIAINMWFC-RDTXWAMCSA-N	376.884	3.415	30	50	GGEA	
N#Cc1c(N[C@@]2(C(F)(F)F)N=C3SCCN3C2=O)sc2c1CCCC2	2492575	LFSXPZZQGMSXQB-CQSZACIVSA-N	386.424	3.114	30	50	GGEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@H](C)Oc1ccccc1	328605252	MWKNCCKDISYDBI-QRFRQXIXSA-N	387.480	3.421	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(CC(=O)N3C[C@H](C)OC[C@H]3C)c2)N=N1	1875387336	CDUHOKYELOQGSZ-SJORKVTESA-N	396.491	3.159	30	50	GGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1	1061889	LEKZNWYPEKHOLT-UZLBHIALSA-N	396.487	3.408	30	50	GGEA	biogenic
COc1cc(C#N)cc(Br)c1OC(=O)c1ccc([N+](=O)[O-])cc1	4807113	VGJGNBWPHPNOKA-UHFFFAOYSA-N	377.150	3.457	30	50	GGEA	
N#Cc1ccccc1N1CCCN(S(=O)(=O)c2cccc3ncccc23)CC1	225525706	SPKIFYSKDNMTBD-UHFFFAOYSA-N	392.484	3.007	30	50	GGEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC(OCc2ccccc2F)C1	426562789	AFPGAVRMXXSTDW-UHFFFAOYSA-N	377.419	3.388	30	50	GGEA	
CC(C)n1ncc2cc(CNc3ccc(N4CCC(O)CC4)c(C#N)c3)cnc21	170642705	IUIHNXKJQMPWAF-UHFFFAOYSA-N	390.491	3.457	30	50	GGEA	
C=C(C)CNC(=O)[C@@H]1CCCN(C2CCN(C3Cc4ccccc4C3)CC2)C1	12757774	FUUSDCZMZHHULA-OAQYLSRUSA-N	381.564	3.023	30	50	GGEA	
C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(OC)cc1	2898958	UUCFRCZZLMQCGO-QGOAFFKASA-N	382.372	3.104	30	50	GGEA	
C=C(C)COc1cccc(NC(=O)N2CCC3(CC2)CN(C)CCCN3C)c1	97480539	TXYVQQYXWDTIGT-UHFFFAOYSA-N	386.540	3.275	30	50	GGEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	5014203	TVCYLBHPUMKYMA-RBSFLKMASA-N	379.526	3.108	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1	17138664	PYBNKPXIWYSNFV-GOSISDBHSA-N	383.375	3.269	30	50	GGEA	
Brc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2)cc1	2962147	NNBDILAXUDTSCA-SRZZPIQSSA-N	387.237	3.381	30	50	GGEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(F)cc1	4742212	KDUXLDODBSJBFX-AVYPCKFXSA-N	397.402	3.212	30	50	GGEA	
CCn1nccc1[C@@H]1C(C(=O)c2cccs2)=C(C(F)(F)F)Nc2ncnn21	20606475	MDPAQGCLYGMUCH-GFCCVEGCSA-N	394.382	3.270	30	50	GGEA	
Cc1noc(C)c1CN1CC2(CCN(Cc3ccc(C#N)cc3)CC2)CC1=O	95363391	HQHYBRUJHVWERN-UHFFFAOYSA-N	378.476	3.178	30	50	GGEA	
O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1	243885550	AACMBMORLUTNGW-MFEFFIJZSA-N	376.456	3.217	30	50	GGEA	
COc1cccc(C2(C/N=C(/O)N3CCO[C@@]4(CCCOC4)C3)CCCC2)c1	329410816	DBBCILBXAKPUMB-QFIPXVFZSA-N	388.508	3.302	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1	4312594	NHOCKLJMIRJSPP-KRWDZBQOSA-N	387.457	3.290	30	50	GGEA	
C=CCN(Cc1nc(-c2cc(F)ccc2F)oc1C)[C@@H]1CCS(=O)(=O)C1	20450193	GVMRSBGEQPKFLN-CQSZACIVSA-N	382.432	3.103	30	50	GGEA	
COc1ccc(NC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)c2cccnc12	366597321	YSUAEAKEHZZWDE-OAHLLOKOSA-N	389.415	3.195	30	50	GGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O	19720102	ZROOABQEMVDFHX-LJQANCHMSA-N	379.412	3.324	30	50	GGEA	biogenic
N#C[C@](c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	20404863	KIRMFNODVGGADB-INIZCTEOSA-N	382.773	3.248	30	50	GGEA	
CNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3C)nc(N)c2C#N)cc1	67741959	NOOQLPNEMMXHQD-UHFFFAOYSA-N	378.457	3.086	30	50	GGEA	
COc1ccc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c(OC)c1	239302613	FMBYCPFMBKMTOE-ZCLUNYJNSA-N	392.415	3.213	30	50	GGEA	
C=CCC[C@H](Nc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1)c1ccccc1	189960677	YHINZKZVUGXWQZ-IBGZPJMESA-N	399.516	3.072	30	50	GGEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	5014206	TVCYLBHPUMKYMA-SOUVJXGZSA-N	379.526	3.108	30	50	GGEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccccc3C)S2)cc1OC	16666399	OPZHCNAKVSCTTH-AGKWGAAGSA-N	383.473	3.176	30	50	GGEA	
C=CCN1CC[C@H](Nc2ccc3ccn(Cc4ccc(CO)cc4)c3c2)C1=O	871858398	KRIKVNKLBWMNTC-NRFANRHFSA-N	375.472	3.381	30	50	GGEA	
N#C[C@@H]1CC[C@@H](Sc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)C1	1875312138	IKKOCQJBDCMFHM-NVXWUHKLSA-N	396.520	3.349	30	50	GGEA	
Cc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3cccs3)NC2=O)c1C	5101432	IMYJGLCTSBDHPN-GDXCHIGESA-N	386.502	3.315	30	50	GGEA	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)cc1	8997035	JNPCZVZZNQCNQO-KRWDZBQOSA-N	391.383	3.251	30	50	GGEA	
Cn1ncc(/C(O)=N/[C@@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)c1C1CC1	329513166	NSKXQHVQDXICTF-OAHLLOKOSA-N	380.427	3.015	30	50	GGEA	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(OC)c1O	15723172	RICGIMCCIGFNBM-BOPFTXTBSA-N	392.411	3.104	30	50	GGEA	
CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)[C@@H](N)CCCC#N)C1	952894153	MLUJSZIFLIFJOF-KRWDZBQOSA-N	399.926	3.458	30	50	GGEA	
Cc1cccc(C/N=C(/O)N2CCC[C@@H](Nc3ccc(N(C)C)nc3)CC2)n1	328648036	UHOMJGIPWWAGMH-QGZVFWFLSA-N	382.512	3.232	30	50	GGEA	
COc1ccc(C2=NOC(=O)/C2=C\c2c(C)nn(-c3ccccc3)c2O)cc1	12372223	QSLBBLWGXPMUEO-PDGQHHTCSA-N	375.384	3.239	30	50	GGEA	
C#CCCC1(CCNC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)N=N1	2325891232	ZKRSTQZFLPVOBN-UHFFFAOYSA-N	395.484	3.356	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cc(OCC(=O)OC)c(C)cc2Cl)N=N1	2325892646	VLSMQIOEKGUUME-UHFFFAOYSA-N	377.828	3.494	30	50	GGEA	
Cc1cc(Br)c2c(c1)/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)N2C	4962743	NQMMFCBRMPXDAW-RGEXLXHISA-N	389.209	3.458	30	50	GGEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	8996624	PGUPLVAFQRUSPH-INIZCTEOSA-N	395.327	3.267	30	50	GGEA	
CN1CCO[C@H]2CCN(C(O)=Nc3ccc4oc(CC(C)(C)C)nc4c3)C[C@H]21	329038049	RWFDOYGVMXWJCI-AEFFLSMTSA-N	386.496	3.367	30	50	GGEA	
CCN(CC)C(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)n(C)n1	20606126	LDKDOWLHAINXMC-UHFFFAOYSA-N	399.520	3.356	30	50	GGEA	
COc1cccc(C(=O)NC[C@H]2CCCN(CC#Cc3ccccc3)C2)c1OC	12466284	ZYNMNFWMLBGONJ-HXUWFJFHSA-N	392.499	3.197	30	50	GGEA	
COc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)c1	6730650	JNUCEWGKWCBREE-UHFFFAOYSA-N	388.427	3.184	30	50	GGEA	
C=CCN1CC[C@]2(CCC1=O)CN(Cc1cccc(C(F)(F)F)c1)CCN2C	108047693	YVWWCXXSKKBLNV-HXUWFJFHSA-N	395.469	3.390	30	50	GGEA	
Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1	19788450	SEFSAVPZFROEMR-LJQANCHMSA-N	379.412	3.438	30	50	GGEA	
Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)OC(=O)c2nc[nH]c3nccc2-3)c1	850007261	IMZTXKVLYLKKRS-HNNXBMFYSA-N	391.431	3.019	30	50	GGEA	
N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccccc2)CC1	6697947	MKNJVTMJQVBECP-UHFFFAOYSA-N	376.391	3.315	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)c(OC)c2)cc1	6819652	SQPSETRAOXYUPH-DOTOQJQBSA-N	393.439	3.414	30	50	GGEA	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	2875714	IYBYCBVDTSWHJM-ZDUSSCGKSA-N	391.880	3.199	30	50	GGEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]3CC=C(C(C)=O)[C@]3(C)CC(=O)[C@@H]12	254590275	XQFUUGSFSPEIRU-AUTJTZHVSA-N	384.472	3.364	30	50	GGEA	
CCC#CCN1C[C@@H]2CN(Cc3cccnc3N)C[C@@]2(CCc2ccccc2)C1	1772812666	NRMKEDBFTFMMMB-ILBGXUMGSA-N	388.559	3.444	30	50	GGEA	
CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc(C)on1	18167193	VVBCWLLJGBQNOA-CQSZACIVSA-N	395.444	3.114	30	50	GGEA	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	4312421	IBZSPRAHQLSTJF-LJQANCHMSA-N	390.395	3.462	30	50	GGEA	
C[C@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1ccc(S(C)(=O)=O)cc1	952962211	BYFDEMCNHAGRNR-HNNXBMFYSA-N	397.496	3.474	30	50	GGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12	19148314	KWQWWWSRVFPEPN-RTBURBONSA-N	394.519	3.210	30	50	GGEA	
CC(C)(C)OC(=O)N1CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CC1	169794617	RJUYJGNYCCEDAH-UHFFFAOYSA-N	388.317	3.043	30	50	GGEA	
Cc1c(C(F)(F)F)n[nH]c1C(=O)N1CC[C@]2(B3OC(C)(C)C(C)(C)O3)C[C@@H]2C1	1776003256	YNWRLYMJLGUVBG-DIFFPNOSSA-N	399.222	3.435	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccco1	731723	AHJMUGSRLXBDDK-UHFFFAOYSA-N	397.460	3.413	30	50	GGEA	
C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	3104300	HGDMGJMDQRAABD-UHFFFAOYSA-N	399.299	3.491	30	50	GGEA	
COc1ccc(OC)c([C@H]2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1	952966005	HNEOFAVIEKPITB-IBGZPJMESA-N	393.483	3.456	30	50	GGEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NC1CCCCC1)C2	14733542	LSNUUFVBQXCWOA-QGZVFWFLSA-N	388.581	3.038	30	50	GGEA	
C=CCSc1nnc([C@@H]2CCCN(Cc3cccc(OC)c3OC)C2)n1C	14954438	JDLMQALNAFVHPR-MRXNPFEDSA-N	388.537	3.490	30	50	GGEA	
CC1CCC(N2C[C@H](C(=O)N(C)C/C(O)=N/Cc3cccs3)CC2=O)CC1	329424990	IJVHIGXFLNDHKY-HWOWSKLDSA-N	391.537	3.090	30	50	GGEA	
CCc1cccc(CC(=O)N2CC[C@]3(NC(=O)C#CC(C)(C)C)CCC[C@H]23)c1	1775991347	KZEWERHBINFTFH-GBXCKJPGSA-N	380.532	3.481	30	50	GGEA	
Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1	201291837	CEDVIMODHITMNP-UHFFFAOYSA-N	391.321	3.063	30	50	GGEA	in-vitro
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1	12970152	FLSQZYADKITIPV-IBGZPJMESA-N	396.443	3.013	30	50	GGEA	
Cc1onc(CC(=O)N[C@H]2CCN(c3ccc(Cl)cc3Cl)C2)c1C#N	476861955	PPBLLRPYBNOCDE-LBPRGKRZSA-N	379.247	3.099	30	50	GGEA	
N#Cc1ccc(N2CCC(C(=O)N[C@H](C#N)c3ccccc3Cl)CC2)nc1	1875363643	OVUYXOWMMKUGDK-GOSISDBHSA-N	379.851	3.204	30	50	GGEA	
C=CCn1nc(C)c(C(=O)N2CCc3[nH]nc(-c4ccccc4OC)c3C2)c1C	48234085	GGCOPFKEBLLVRM-UHFFFAOYSA-N	391.475	3.283	30	50	GGEA	
CC(C)(C)[C@H](C#N)NC(=O)c1ncc(Br)cc1Br	273606898	NFKOYBOIEPUADR-VIFPVBQESA-N	375.064	3.275	30	50	GGEA	
C=CCCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccn3)c2)CC1	11820611	FVZWHPVCCQHCMD-UHFFFAOYSA-N	393.487	3.348	30	50	GGEA	
CCCC(=O)C1=C(Nc2nc3ccccc3[nH]2)CC(C)(C)[C@@H](C(=O)OC)C1=O	102942694	ORUYGWMTYAVBAF-QGZVFWFLSA-N	383.448	3.386	30	50	GGEA	
COC(=O)c1cc(-c2cc(-c3ccc(OC)c(O)c3)c(C#N)c(N)n2)c(C)o1	71524256	OYRFALYVGSXEMA-UHFFFAOYSA-N	379.372	3.272	30	50	GGEA	
Cc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)c1C	14134967	IWAWJXIXZYUUDV-RHLNUJDMSA-N	380.473	3.254	30	50	GGEA	
CCOC(=O)n1c(NC(=S)N/N=C/c2ccc(F)cc2)nc2c1CCCC2	5401743	FINNNLCYCVYJKV-RGVLZGJSSA-N	389.456	3.226	30	50	GGEA	
Cc1ccc(-c2nc(SCC(=O)NCc3ccccc3)[nH]c(=O)c2C#N)cc1	5238281	XKAKDZKYSVXNKJ-UHFFFAOYSA-N	390.468	3.026	30	50	GGEA	
C=CCC1(C(=O)Nc2cccc(C(=O)NC)c2C)CN(C(=O)OC(C)(C)C)C1	906127907	NSGPRRHUWMNUTG-UHFFFAOYSA-N	387.480	3.106	30	50	GGEA	
CN(Cc1ccc(C#CCO)s1)[C@@H]1CCCN(C2Cc3ccccc3C2)C1	23358638	ZDZGVIYUXOVUPD-HXUWFJFHSA-N	380.557	3.156	30	50	GGEA	
CC1=C(CN2C[C@@H]3CN(Cc4c[nH]c(C#N)c4)C[C@]3(CO)C2)C(C)(C)CCC1	1772706812	XYHGTIYNNGSYEF-WMZHIEFXSA-N	382.552	3.139	30	50	GGEA	
C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OC)c1O	16195021	GEEMTURDLZTACP-LICLKQGHSA-N	382.391	3.361	30	50	GGEA	
N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCC(C(N)=O)CC1	1857800115	ALPBXHSHPGXGQV-UHFFFAOYSA-N	392.415	3.087	30	50	GGEA	
Cc1ccc(C)c(S(=O)(=O)/N=C(/c2ccc(Cl)cc2)N2CCOCC2)c1	100832990	RAZIDNDXDCUIII-VZCXRCSSSA-N	392.908	3.425	30	50	GGEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	242498701	HPAKILCZTKWIFK-QFCRKXLFSA-N	388.504	3.382	30	50	GGEA	biogenic
C=CCNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1C1CC1	14879387	YUFYDHSRLNDHEF-UHFFFAOYSA-N	375.432	3.131	30	50	GGEA	
N#Cc1ccc(N2CC[C@@H](N3CCO[C@@H](c4cccc(Cl)c4)C3)C2=O)cc1	185625658	GYQFGWUXQUABCI-WOJBJXKFSA-N	381.863	3.390	30	50	GGEA	
CCOc1ncccc1C(=O)N1CCC[C@@H](COc2ccc(C#N)cc2OC)C1	1857719796	UNRFZVVQIXHXSF-QGZVFWFLSA-N	395.459	3.292	30	50	GGEA	
C=CCc1ccc(OCCOCCn2cnc3ccccc3c2=O)c(OC)c1	2863227	VGUINHQZSSPQSR-UHFFFAOYSA-N	380.444	3.229	30	50	GGEA	
Oc1ccc(Cl)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1	4738150	YPANBEMZRIOUTO-FYJGNVAPSA-N	386.887	3.482	30	50	GGEA	
N#Cc1cc(NCc2cccc(NC(=O)c3ccncc3)c2)cc(N)c1[N+](=O)[O-]	225818026	DGAIMQMPYKIXFI-UHFFFAOYSA-N	388.387	3.308	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)cc1Cl	17078043	AQLYYMLYSRJENN-UQHVFFSPSA-N	382.243	3.249	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])cc1	1103989	XSJSYOCAJUGAMP-QGZVFWFLSA-N	376.368	3.336	30	50	GGEA	
CC(C)S(=O)(=O)N[C@H]1CCOC[C@@H]1c1ccc(-c2ccc(C#N)s2)cc1	43207558	FFAGHPLLBXWCSF-MSOLQXFVSA-N	390.530	3.487	30	50	GGEA	in-vitro
C=CCn1nc(C)c(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1C	1506421218	NMALXVKIYQVSTB-UHFFFAOYSA-N	382.552	3.413	30	50	GGEA	
O=[N+]([O-])c1ccc(-n2cc(/C=N/N3CCOCC3)c(-c3ccccc3)n2)cc1	2529541	KEKHWNPXYIYURD-KGENOOAVSA-N	377.404	3.114	30	50	GGEA	
CCOc1ccc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc1	2684677	NUIUAPQHXBAYRT-UHFFFAOYSA-O	375.448	3.186	30	50	GGEA	
CCCc1nnc(SCC(=O)O)n1/N=C/c1ccc(Br)cc1	5952323	JKLSOVFZBVCDHU-LZYBPNLTSA-N	383.271	3.052	30	50	GGEA	
Cc1ccc(S(=O)(=O)O[C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	2539347	MFRBMNNZDFDJOF-HZPDHXFCSA-N	398.502	3.191	30	50	GGEA	
C=CCNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1	3004012	AOFLFMNUBFHKKS-UHFFFAOYSA-N	392.908	3.142	30	50	GGEA	
COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O	20028831	XAWNFUUTCFAZEP-OAQYLSRUSA-N	396.487	3.381	30	50	GGEA	
CCN1C(C(=O)/C=C/c2ccc(OC)cc2)=C(O)c2ccccc2S1(=O)=O	49478764	WQVSVAPJONKEOO-JLHYYAGUSA-N	385.441	3.229	30	50	GGEA	
Cc1cc(C#N)ccc1C(=O)N1CC[C@@H](Oc2cccnc2N2CCCC2)C1	275798038	ZUTWELKAZBDZLH-GOSISDBHSA-N	376.460	3.155	30	50	GGEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc(OC)c1O	1478775	YVCQTJGIGDSAPX-DJKKODMXSA-N	390.852	3.492	30	50	GGEA	
Cn1c(C2=C(N)N(c3ccc(N4CCCCC4)cc3)CC2=O)nc2ccccc21	8844130	ZDZBVVNCMXYKKC-UHFFFAOYSA-N	387.487	3.280	30	50	GGEA	
N#Cc1c(NC(=O)Cn2cnc(C3CCC3)cc2=O)sc2c1CCCCC2	134419650	HYZOCCAUGYEHDB-UHFFFAOYSA-N	382.489	3.352	30	50	GGEA	
COc1cccc(CCCNC(=O)N2CCN(c3ccccc3C#N)CC2)c1	67083627	OQFWZEQULHLNQR-UHFFFAOYSA-N	378.476	3.031	30	50	GGEA	
COc1ccc(O[C@@H](C)C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1	5059551	WIEONCVXNWPTGQ-NSHDSACASA-N	393.237	3.089	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCN(C3CC3)[C@@H]2c2cccc(OC)c2)N=N1	2325892315	IRAXZLBXZUNHKN-TZIWHRDSSA-N	380.492	3.445	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1	2800964	CSVPMFMRQXNUMN-IBGZPJMESA-N	381.428	3.170	30	50	GGEA	
O=C(COc1ccc(Br)cc1)ONC(=O)c1ccc(Cl)cc1	22170867	BRCVTRGNRJFODM-UHFFFAOYSA-N	384.613	3.370	30	50	GGEA	
CS/C(=N/[N+](=O)[O-])NCC(F)(F)c1ncc(C(F)(F)F)cc1Cl	261494834	KTTUGTXJKWPRAL-UHFFFAOYSA-N	378.710	3.346	30	50	GGEA	
CC1(C)OB(c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)OC1(C)C	1857778032	NXXWKLDZZOHTOD-UHFFFAOYSA-N	393.701	3.440	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3n2)C1	2100483515	AYABSZSPAMTDFR-INIZCTEOSA-N	390.443	3.374	30	50	GGEA	
C=CCN(CC=C)Cc1ccc(OC[C@H](O)CN2CCCCCC2)c(OC)c1	12094119	SLFUWYYKQVCIRE-OAQYLSRUSA-N	388.552	3.485	30	50	GGEA	
COCc1cc(C)nc2sc(C(=O)Nc3cc4c(cc3C#N)OCO4)c(N)c12	1080169	WNQQXFCOKAOQKC-UHFFFAOYSA-N	396.428	3.186	30	50	GGEA	
N#Cc1cccc(CN2CCC3(CCN(Cc4ccncc4)CC3)[C@H](CO)C2)c1	97694833	LYRKWIXKNPCYGK-QHCPKHFHSA-N	390.531	3.050	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCc2nc[nH]c2[C@H]1c1cccnc1	1506429770	ZOCOWXIJJCNFLV-XMMPIXPASA-N	398.466	3.486	30	50	GGEA	
CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1ccc3c(c1)ncn3C)CC2	328608573	ZSVKEKSKQWCKDT-CQSZACIVSA-N	394.479	3.050	30	50	GGEA	
CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1	29039473	UUPPIQKPNBIUKY-UHFFFAOYSA-N	393.491	3.146	30	50	GGEA	in-vitro
N#Cc1nccc(N2CC[C@@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)n1	952893370	ISVCPGZIYPZQSH-QGZVFWFLSA-N	386.337	3.109	30	50	GGEA	
C#CCCC1(CCC(=O)N(C)Cc2nnc3n2CCC[C@@H]3C(F)(F)F)N=N1	2325892349	KJXYABAPKOTXAU-LBPRGKRZSA-N	382.390	3.032	30	50	GGEA	
CCCO[C@H]1C[C@@H](C(=O)NCC2=CCCCC2)CC[C@@H]1Nc1nccnc1C#N	2356168531	HMVJHZBWJBHQAV-BJLQDIEVSA-N	397.523	3.341	30	50	GGEA	
Cc1nnc(C/N=C(/O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3F)c2)s1	328603304	FNNHAYJPBXNPOT-SUMWQHHRSA-N	387.440	3.406	30	50	GGEA	
Cc1nn(-c2ccccc2)c(C)c1/C=N\NS(=O)(=O)c1ccc(Cl)cc1	12649519	DNMFUVMNDQODGE-NDENLUEZSA-N	388.880	3.455	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc([N+](=O)[O-])c1	21475686	SWWQWPJRZSPMMQ-UHFFFAOYSA-N	398.415	3.288	30	50	GGEA	
COc1ccc(N=C(O)N2CCOC[C@H](C3CCC3)C2)cc1N1CCCC1=O	330322969	HFWYLWSQZGKLCA-MRXNPFEDSA-N	387.480	3.116	30	50	GGEA	
Cc1ccc(S(=O)(=O)CCCO/N=C/C(=O)Nc2ccccc2Cl)cc1	170591633	PPDCLIXKLBFJFP-DEDYPNTBSA-N	394.880	3.453	30	50	GGEA	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(c3ccc(I)cc3)O[C@@H]1C2	169807037	JYQNKARMUJKVIN-BWPSIRRCSA-N	382.050	3.227	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2onc3ncccc23)C1	1857717332	KUEQOXDEMGHGPB-OAHLLOKOSA-N	392.415	3.034	30	50	GGEA	
CC(C)C#CC(=O)N1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952895906	XUDLKBYNTCHEEB-SFHVURJKSA-N	377.366	3.428	30	50	GGEA	
C=CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2CN(Cc2nc[nH]c2C)C3)c1	95376706	OCMUGUBWFVHFDG-PKOBYXMFSA-N	380.492	3.020	30	50	GGEA	
C=CCN1C[C@@H]2CN(C(=O)c3c(C)ncnc3C)C[C@@]2(CCc2ccccc2)C1	1772809202	OXAJCIAGMSSZPN-ZJSXRUAMSA-N	390.531	3.286	30	50	GGEA	
C[C@H]1CN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)C[C@H](C)O1	17968834	GOFXOKCISOJMAB-XYNLYHCJSA-N	376.453	3.070	30	50	GGEA	
COc1ccc(C(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1[N+](=O)[O-]	4907202	ALTBEQGLDUZAOD-UHFFFAOYSA-N	379.372	3.428	30	50	GGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1	2055342	BKYOUCPBPNGNBP-HXUWFJFHSA-N	385.460	3.243	30	50	GGEA	
Cc1nn(C)cc1-c1cc(C(F)F)nc(SCC(=O)NCC(C)C)c1C#N	6275646	GLCJOGAQKPAPDY-UHFFFAOYSA-N	393.463	3.464	30	50	GGEA	
CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)C#Cc2ccccc2)C1	12465920	BFLPVOFYZJWNTE-DEOSSOPVSA-N	375.468	3.453	30	50	GGEA	
Cn1nc(C(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)c2cc(F)ccc21	1776002809	FFOUGKRNLFFMFF-LRTDBIEQSA-N	399.275	3.411	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)COc2ccc(Cl)cc2Cl)cc1OC	4725410	MYXQGFZIWULMAP-UHFFFAOYSA-N	399.230	3.253	30	50	GGEA	
O=S(=O)(/N=C(/c1ccc(Cl)cc1)N1CCOCC1)c1ccc(Cl)cc1	100834191	VZPYFYVTFCSWGR-JZJYNLBNSA-N	399.299	3.461	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)s1	20363467	PWFXRYLLNSKHGR-RMKNXTFCSA-N	394.540	3.342	30	50	GGEA	
N#Cc1ccc(N2CCC[C@H](N3CCC[C@@H]3c3nc4c([nH]3)CCCC4)C2=O)cc1	329015135	JRFPEGRFSTVSEK-RTWAWAEBSA-N	389.503	3.493	30	50	GGEA	
CN(C)/C=N/c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccccc2)c1C#N	826802907	LAABQQLVYUOZAX-XQNSMLJCSA-N	392.484	3.462	30	50	GGEA	
C#CC[C@H](NC(=O)N1CCC[C@H](CNC(=O)Nc2ccc(C)cc2)C1)C1CC1	2325811393	WFIZKEUMFDACGB-XLIONFOSSA-N	382.508	3.340	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(F)cc1	4736248	GIQTWQDEKPGNPT-UHFFFAOYSA-N	375.454	3.458	30	50	GGEA	
Oc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1ccc(Br)cc12	4737286	NXEDWGDMHHIWLH-QGMBQPNBSA-N	383.209	3.420	30	50	GGEA	
CN/C(=N\c1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	15658762	PAGGRQMSICOHIX-MRXNPFEDSA-N	387.436	3.107	30	50	GGEA	
CC(C)C1=CC(=NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O	4284254	CFVNVHMDRJVWAQ-UHFFFAOYSA-N	376.434	3.472	30	50	GGEA	
C#CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)cc1	8570549	JNPMEDDPFPACGS-UHFFFAOYSA-N	377.400	3.029	30	50	GGEA	
N#Cc1ccc(N2CC[C@H](N3CCO[C@H](c4ccc(Cl)cc4)C3)C2=O)cc1	126713351	IIHXAETVUFPISU-PMACEKPBSA-N	381.863	3.390	30	50	GGEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccccc1-c1ncc[nH]1)CC2	92078130	OOIJXRIGCSPDOI-UHFFFAOYSA-N	378.476	3.108	30	50	GGEA	
COc1cc(C=Nn2c(S)nnc2-c2ccccc2)cc(OC)c1OC(C)=O	252429396	KNWGYKQWHSVXAE-UHFFFAOYSA-N	398.444	3.059	30	50	GGEA	
C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccccc4OC)cnn23)CC1	5350304	LNIFZJWBHQEQGC-UHFFFAOYSA-N	377.492	3.411	30	50	GGEA	
CCCC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)[C@@H](C(=O)OC)C1=O	100319516	FXODHHQBNWSFNZ-QGZVFWFLSA-N	388.420	3.418	30	50	GGEA	
N#C[C@@](c1ccccn1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	20404865	KIRMFNODVGGADB-MRXNPFEDSA-N	382.773	3.248	30	50	GGEA	
N#Cc1ccccc1N1CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1	1506420150	WAASIIALWRBRII-UHFFFAOYSA-N	390.487	3.078	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1	6786317	RNCCHVNKCLOZKC-KRWDZBQOSA-N	387.819	3.270	30	50	GGEA	
CCCNc1ncc(-c2cc(-c3cn(CCC)nc3C)nc(N)c2C#N)cn1	71752096	RRNCTHFEAHZOIC-UHFFFAOYSA-N	376.468	3.396	30	50	GGEA	
O=C(C[C@@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccccc1	13482610	ZSMRUORMQGSPKX-QQZPLFJDSA-N	391.456	3.118	30	50	GGEA	
CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)OC1(C)C	169747613	OMZLHWZHHPAZPW-UHFFFAOYSA-N	383.278	3.178	30	50	GGEA	in-vitro
Cc1ccc(N2CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)[C@H](C)C2)cc1	952977494	QMYYLFJKRYIVHT-LJQANCHMSA-N	376.500	3.468	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(CC(=O)N3C[C@H](C)OC[C@@H]3C)c2)N=N1	1875387335	CDUHOKYELOQGSZ-IRXDYDNUSA-N	396.491	3.159	30	50	GGEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(F)cc1	14944783	KDUXLDODBSJBFX-SIFCLUCFSA-N	397.402	3.212	30	50	GGEA	
CC(C)[C@H](C#N)N1CCN(C(=O)CSc2nc(-c3ccccc3)co2)CC1	195102917	DCSGLMCJAKTFII-SFHVURJKSA-N	384.505	3.126	30	50	GGEA	
COc1ccc(C(=O)[C@H](C)[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1	1904487	GOCRPMBGERREAJ-INIZCTEOSA-N	377.468	3.412	30	50	GGEA	
C=CCN(c1ccc(C(=O)NCCSC2CCCCC2)cc1)S(C)(=O)=O	2876749	VRBCIQPTKGNSEK-UHFFFAOYSA-N	396.578	3.434	30	50	GGEA	
COc1ccc(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)cc1OC	100565115	FLCYOYLRLMRREE-UHFFFAOYSA-N	379.456	3.436	30	50	GGEA	
O=C1/C(=C/c2cc(Cl)c3c(c2)OCO3)CCc2c1cnn2-c1ncccn1	792916700	ANWQIWXLVBHMMK-WUXMJOGZSA-N	380.791	3.257	30	50	GGEA	
C=CCN(CC=C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O	14879661	RPDYDWPFYORXNJ-QHCPKHFHSA-N	398.478	3.356	30	50	GGEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	19925545	DQNIEGBRCGCIBZ-INIZCTEOSA-N	389.766	3.142	30	50	GGEA	
CNC(=O)C[C@@H]1S/C(=N/c2ccc3ccccc3c2)N(C[C@@H](C)COC)C1=O	1875256363	WSMVPNFBECNYMO-NYEWQZJRSA-N	399.516	3.190	30	50	GGEA	
CCOc1ccccc1N1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1	823395368	BYLPJDKQTKLTMK-UHFFFAOYSA-N	392.499	3.170	30	50	GGEA	
O=C(CC1=C(c2ccccc2)CCC1=O)NCCc1nc(O)c2ccccc2n1	827801427	BFDDIYNCOXSNHH-UHFFFAOYSA-N	387.439	3.201	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1	19885561	UNBIBILYAGAVAZ-FQEVSTJZSA-N	394.471	3.225	30	50	GGEA	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(F)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C1	101021063	IUMFFDNZDDYOGZ-RBFUDEQKSA-N	395.346	3.135	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2ccon2)C1	328605483	NYYRPPJSXQOXOV-HNNXBMFYSA-N	393.447	3.205	30	50	GGEA	
C=CCNc1ncnc2sc(C(=O)N(C)C[C@@H](O)c3ccccc3)c(C)c12	299760699	WTKUSARKGOWFKM-OAHLLOKOSA-N	382.489	3.403	30	50	GGEA	
C=CC[C@@H]1C=CC[C@@H](CC=C)N1S(=O)(=O)c1cc(CC(=O)O)ccc1OC	1506426678	PYTWOPYQURRLDF-IAGOWNOFSA-N	391.489	3.162	30	50	GGEA	
Cc1ccc(S(=O)(=O)N/N=C2\CC3(O)CCC2(c2ccccc2)CC3)cc1	851847	ILOVWWUGZJZPLE-ZBJSNUHESA-N	384.501	3.276	30	50	GGEA	
N#Cc1ccc(S(=O)(=O)NC2(c3ccc(Br)s3)CC2)cc1	2325739203	DNHSDEIPNSUWIB-UHFFFAOYSA-N	383.292	3.350	30	50	GGEA	
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccncc1	2625630	JXXNXMAACGZYGM-UHFFFAOYSA-N	379.489	3.243	30	50	GGEA	
CC(O)=Nc1ncc(S(=O)(=O)N[C@H]2CCCO[C@@H]2c2ccc(C)cc2)s1	329302494	WLIWYXYHDIZHBE-GOEBONIOSA-N	395.506	3.258	30	50	GGEA	
CC1(C)CC(=O)C=C(C(=O)N2CCc3[nH]nc(-c4ccc(Cl)cc4)c3C2)O1	11819153	RSFSJHBIZHLPQE-UHFFFAOYSA-N	385.851	3.267	30	50	GGEA	
COCCC/N=C(/NCC[C@@H]1CCCO1)[C@@H](C#N)c1nc(C(C)C)cs1	240668190	HMURVMUDFVZVRQ-JKSUJKDBSA-N	378.542	3.467	30	50	GGEA	
C=CCCC(=O)N1CCC2(CC1)CN(Cc1ccc(C)c(F)c1)C[C@H]2C(=O)O	1857688433	JGURPBHXCNMOTO-SFHVURJKSA-N	388.483	3.226	30	50	GGEA	
N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2cccs2)CC1	6661530	GWKLXTWUYRFQML-UHFFFAOYSA-N	382.420	3.376	30	50	GGEA	
N#Cc1ccc(OCc2cccc(C(=O)N3N=CC[C@]3(O)C(F)(F)F)c2)cc1	6828801	RICNOGVUDKCODK-SFHVURJKSA-N	389.333	3.220	30	50	GGEA	
N#Cc1ccc(NC(=O)CN2CCO[C@]3(CCc4ccccc43)C2)cc1Cl	159119005	PKSUXOUUTSBRPB-OAQYLSRUSA-N	381.863	3.324	30	50	GGEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C(=O)NC1=S	1155302	JCWLTKZYGYAUPW-CPNJWEJPSA-N	392.480	3.387	30	50	GGEA	
C=C(C)CNC(=O)C1CCN(C2CCN(c3nc4ccccc4o3)CC2)CC1	11843732	ZYUONUFLLFDXMU-UHFFFAOYSA-N	382.508	3.201	30	50	GGEA	
O=C1C=C/C(=N\S(=O)(=O)c2ccc3ccccc3c2)C=C1Br	12562912	HYLBFUABCAYBAC-QGOAFFKASA-N	376.231	3.387	30	50	GGEA	
N#Cc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	55564298	IKDUHPXBZYGRMF-UHFFFAOYSA-N	388.393	3.338	30	50	GGEA	
NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1	1228455	LYJSBSSYAASXOI-REZTVBANSA-N	389.658	3.206	30	50	GGEA	
CC#CCN(Cc1ccco1)C(=O)[C@@H]1CCCN(C2CCN(C(C)C)CC2)C1	12429430	MFQZUGDSQXJFIV-HXUWFJFHSA-N	385.552	3.216	30	50	GGEA	
N#Cc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	4754904	KRPZVCGQQKOQMT-XQNSMLJCSA-N	390.495	3.170	30	50	GGEA	
O/C(CN1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)=N/Cc1ccco1	328606790	TURIKNXIHWOGDJ-IIBYNOLFSA-N	393.447	3.235	30	50	GGEA	
CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)C(C)(C)C)NC2=O)c1	5102106	CKBLJNPYGJYHFH-HJGVYBFFSA-N	388.493	3.227	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4ccc5c(c4)NC(=O)CC5)C[C@H]2C3)OC1(C)C	1875368308	IBFBGUQTZOKEKC-OPAMFIHVSA-N	396.296	3.270	30	50	GGEA	
C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@H]1C(=O)Nc1cccc(C#N)c1	248329308	DEZBWTMTCQZVAI-DVMWJLJYSA-N	399.450	3.120	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N[C@H]2CCCN(Cc3cccs3)C2)c1	670446946	JVTGFJNNKXHCSX-IBGZPJMESA-N	382.529	3.265	30	50	GGEA	
O/C(=N/[C@@H]1COc2cc(F)c(Br)cc21)N1CCOCC2(CC2)C1	328722683	SAPJRUQISDBKPT-CYBMUJFWSA-N	385.233	3.048	30	50	GGEA	
Cc1ccc(Oc2ccc(N=C(O)N3CCN4CCOC[C@@H]4C3)cn2)cc1C	329643635	AKBIZVBJGZNSEQ-SFHVURJKSA-N	382.464	3.053	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc3nc(N4CCN(C)CC4)sc3c2)N=N1	2325887030	RACBWWNISSHIGV-UHFFFAOYSA-N	396.520	3.342	30	50	GGEA	
N#Cc1ccc(C(=O)NCc2cc3n(n2)CCCN(C2CCCCC2)C3)cc1	82155667	WXDQACRYOCEOHU-UHFFFAOYSA-N	377.492	3.223	30	50	GGEA	
Cn1ccnc1[C@@H](O)[C@H]1CCCN(c2c(C#N)cnc3c(Cl)cccc23)C1	825854751	JFBWSTPMRJBTHO-DJJJIMSYSA-N	381.867	3.443	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H](CN(C)C2CCN(C)CC2)c2ccccc2)N=N1	2325892628	UREGRBCSLMYWKQ-NRFANRHFSA-N	395.551	3.226	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCCCC2)nc2sc(C)c(C)c2c1=O	907756	JECUOUBXDNPPDG-UHFFFAOYSA-N	377.535	3.365	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)S1)c1ccc(F)cc1	4738070	HFAACEHXCYBKJO-XYHOIZSOSA-N	386.408	3.288	30	50	GGEA	
CC[C@H]1N=C(O)N(c2cccc(N/C(O)=N/CCc3ccc(OC)cc3)c2)C1=O	328596106	SINRRJSEPKXWFW-GOSISDBHSA-N	396.447	3.303	30	50	GGEA	
N#Cc1ccccc1C(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2	91665407	NCVFZTIQQCZFQF-UHFFFAOYSA-N	377.492	3.223	30	50	GGEA	
N/C(=N\OC(=O)c1cc(Br)ccc1Cl)c1ccc([N+](=O)[O-])cc1	5059828	INFYPAPXZXYELX-UHFFFAOYSA-N	398.600	3.488	30	50	GGEA	
COc1ccccc1-c1ccnc(C2CCN(C(=O)[C@@]3(C#N)C[C@@H]3C)CC2)n1	952893555	UPSYZKXTJSFHHJ-OYHNWAKOSA-N	376.460	3.408	30	50	GGEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)c1	4986904	YAQLUUVVGLOKGM-RDTXWAMCSA-N	393.439	3.414	30	50	GGEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1ccc(C(N)=O)nc1	328605468	NWDHRAKGKRJLAN-KXBFYZLASA-N	391.431	3.040	30	50	GGEA	
C=CCNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O	888104939	RGIREIBSDWLBDA-UHFFFAOYSA-N	398.466	3.267	30	50	GGEA	
Cc1nc(N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)cc(C(F)(F)F)n1	169772443	NTIDCYFAXQGTSR-UHFFFAOYSA-N	389.381	3.074	30	50	GGEA	
N#Cc1ccccc1C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1	72173681	FCHKUMSHZGYYFH-BHDDXSALSA-N	375.447	3.400	30	50	GGEA	
COC(=O)c1ccc(Cl)cc1N=CC(C#N)=[S@](=O)(O)c1ccccc1	334158353	INNJGXMWSQYCMK-UHFFFAOYSA-N	376.821	3.341	30	50	GGEA	
Cc1cnc(CN2C[C@]3(CCCN(Cc4ccc(C#N)cc4)C3)CCC2=O)cn1	91391273	HPXBLNPIPAUWNO-HSZRJFAPSA-N	389.503	3.062	30	50	GGEA	
COc1ccc(-c2noc(C3CCN(c4oc(C)nc4C#N)CC3)n2)cc1OC	193146329	RLIWRHXHFJCGST-UHFFFAOYSA-N	395.419	3.306	30	50	GGEA	
CC1(C)OB(c2c(Br)ccc(O)c2Br)OC1(C)C	169983293	LXTGMRKXRZPUKV-UHFFFAOYSA-N	377.869	3.216	30	50	GGEA	
CCCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	2318740	VQFQKUMOPCWPTD-UHFFFAOYSA-N	397.523	3.420	30	50	GGEA	
CC[C@H](Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(Br)cc1	4978292	UNTJDEIRDGTTGY-HNNXBMFYSA-N	377.238	3.470	30	50	GGEA	
C=CCOCC(=O)N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1	952894709	PEJRNKBVARUZRR-QGZVFWFLSA-N	399.344	3.111	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1)c1ccc(F)cc1	5009894	LNKAFQIZKGNOJN-XYHOIZSOSA-N	386.408	3.288	30	50	GGEA	
N#CCCC[C@@H](N)C(=O)N1CCC(c2nccc(-c3ccc(F)cc3)n2)CC1	952893035	FFGSPJTVPRWMNB-GOSISDBHSA-N	381.455	3.010	30	50	GGEA	
COc1cccc([C@@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2C[C@H]2CCCO2)c1	248182650	FLIKPLKQWZUDRQ-NJYVYQBISA-N	378.428	3.077	30	50	GGEA	
CC(C)(C)O[C@@H](C(=O)NS(=O)(=O)c1cccc(F)c1C#N)c1ccccc1	160067526	RTPZBSGBAQEJDV-QGZVFWFLSA-N	390.436	3.059	30	50	GGEA	
C=CCN1C[C@@H](C)N(C(=O)NC(C)(C)c2ccc(OC)c(OC)c2)C[C@H]1C	426545038	KGMNOBUDKYWFKW-HZPDHXFCSA-N	375.513	3.229	30	50	GGEA	
CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(C(=O)c1cccc(C#N)c1)CC2	426537485	LVIGLCKFPBBHSA-XQBPLPMBSA-N	377.444	3.184	30	50	GGEA	
N#Cc1cccnc1N1CCC(NC(=O)c2c[nH]nc2C2CCCCC2)CC1	91781579	QQTYZRFZYQHJIV-UHFFFAOYSA-N	378.480	3.123	30	50	GGEA	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(N)cc1	12343325	SOEXECBKIDZDRD-WGOQTCKBSA-N	394.527	3.271	30	50	GGEA	
N/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccc(Br)c1	4832060	LLUCSGPSKYEBGJ-UHFFFAOYSA-N	398.600	3.488	30	50	GGEA	
CN(C)[C@@H]1CCc2cc(Br)ccc2N(C(=O)c2ccc(C#N)cn2)C1	857882797	LSMPPIRHRIUHHB-MRXNPFEDSA-N	399.292	3.239	30	50	GGEA	
C#CCCC1(CCSc2nnc(COc3ccccc3OCC)n2N)N=N1	2325891670	UVFPNYDXESGMED-UHFFFAOYSA-N	386.481	3.027	30	50	GGEA	
CCCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	33353094	DGHRDNCOGJPDQJ-AWEZNQCLSA-N	396.557	3.037	30	50	GGEA	biogenic
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1C=C[C@H]2CC1	100178653	PZWBSSICWQQYSR-ASSVNYGOSA-N	391.383	3.386	30	50	GGEA	
Cc1nn(C)c(Oc2cccnc2)c1/C=C1\S/C(=N\C2CCCC2)NC1=O	170656264	NLMBADBCDJQKLB-YBEGLDIGSA-N	383.477	3.418	30	50	GGEA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1	35287427	FLJWXJFCRUMLMM-PMACEKPBSA-N	393.487	3.373	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccoc1C	14063930	CBNARAJVSSWFDW-UHFFFAOYSA-N	390.494	3.177	30	50	GGEA	
N#Cc1cccnc1NCCOC(=O)c1ccc(-c2noc(C(F)F)n2)cc1	241965718	UVCFSUNNGUGDGB-UHFFFAOYSA-N	385.330	3.210	30	50	GGEA	
C=CCn1ncc(CN2C[C@@H]3CC[C@H]2CN(Cc2ccc(OC)cc2)C3)c1C	1565513409	FIEJRHOQUZDWLY-IRLDBZIGSA-N	380.536	3.483	30	50	GGEA	
Fc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccn1	6062859	WUSQTMLYVPKYRD-QGMBQPNBSA-N	378.230	3.413	30	50	GGEA	
COc1cc(I)c(Cl)cc1CNC(=O)C(C)(C)C#N	225467907	IBYASXHNPSJJRB-UHFFFAOYSA-N	392.624	3.119	30	50	GGEA	
CNC(=O)Cc1cccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1	426472737	LONZLEOGLLHEBP-UHFFFAOYSA-N	376.460	3.064	30	50	GGEA	
COc1ccc(CCNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@H]5[C@@H]32)cc1	252694923	RWBIPIUHWVWIJW-MHMCCWKDSA-N	399.531	3.353	30	50	GGEA	biogenic
C=CCN1C[C@@H]2CN(C(=O)c3c(C)ncnc3C)C[C@]2(CCc2ccccc2)C1	1772809199	OXAJCIAGMSSZPN-QPPBQGQZSA-N	390.531	3.286	30	50	GGEA	
C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccco3)nn2CC)C1	14540140	QNUQVQUWHFCZIF-QGZVFWFLSA-N	382.508	3.300	30	50	GGEA	
C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	2556580	FBNFRRNBFASDKS-IBGZPJMESA-N	395.411	3.098	30	50	GGEA	
COCc1cc(C)nc2sc3c(c12)N[C@@H](c1c(C)[nH]c(C#N)c1C)NC3=O	6659368	PKAOGIXBHBWGJJ-QGZVFWFLSA-N	381.461	3.422	30	50	GGEA	
CN(Cc1ccccc1)C[C@H](O)COc1ccc(CN2CCC(C#N)CC2)cc1	95527688	ORNSRORDRHZYJZ-QHCPKHFHSA-N	393.531	3.294	30	50	GGEA	
C=CCn1c(CNC(=O)c2cc(C)nn2C)nnc1SCc1cccc(C)c1	12452929	RYBNHLHNMPHWRF-UHFFFAOYSA-N	396.520	3.037	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)COc2ccc(C)cc2Br)cc1	5093002	GBDAFUHOEFHESE-UHFFFAOYSA-N	393.237	3.009	30	50	GGEA	
N#Cc1ccc(N2CCC(C(=O)NC3(Cc4ccc(F)cc4)CC3)CC2)nc1	1875265800	WLDPBLKMSPEYKZ-UHFFFAOYSA-N	378.451	3.200	30	50	GGEA	
CCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)[C@H](C(=O)OC)C1=O	100319310	FYTFJEFNDXTNGZ-KRWDZBQOSA-N	388.420	3.418	30	50	GGEA	
CC(C)/N=C(/O)NC1(/C(O)=N/CC2(N3CCCC3)CCOCC2)CCCCC1	329922616	GMAZVLLTHXWOGK-UHFFFAOYSA-N	394.560	3.203	30	50	GGEA	
COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2ccc(C)cc2C)CC1	19834001	QHRYBCOECPZUEY-BUVRLJJBSA-N	397.519	3.481	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)COc2cc(C)c(Cl)c(C)c2)cc1OC	4682085	YFRBWKXZPVNVHF-UHFFFAOYSA-N	392.839	3.217	30	50	GGEA	
C[C@@H]1CCCN(c2cc(/C(O)=N/CC/N=C(/O)NC3CCCCC3)ccn2)C1	329627043	PFCMYIYGXYUMQL-MRXNPFEDSA-N	387.528	3.459	30	50	GGEA	
Cc1c([C@H]2OCC[C@@H]2NC(O)=Nc2ccc(OC3CCCC3)nc2)cnn1C	330345732	FOENICSCTHMXJF-PKOBYXMFSA-N	385.468	3.110	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1	19882752	BSUJDTISSWRXHX-KRWDZBQOSA-N	388.464	3.417	30	50	GGEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/C[C@@H](C)Oc1ccccc1	328605251	MWKNCCKDISYDBI-KPFFTGBYSA-N	387.480	3.421	30	50	GGEA	
Cc1cc(N2CCC[C@H](/N=C(/O)N[C@@H]3CCCCC34CCCC4)C2=O)n(C)n1	329626135	OTPSWEMEBZARTM-DLBZAZTESA-N	387.528	3.231	30	50	GGEA	
CC(C)c1nn(C)cc1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1	1875255528	ALSSNIKONPITIA-UHFFFAOYSA-N	383.471	3.087	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC([C@H](O)Cc3ccccc3)CC2)c1	952988798	KVLQPAWVMOBDDH-HSZRJFAPSA-N	391.511	3.265	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1)c1cccs1	1470336	XYQUGEOINBYPPE-KRWDZBQOSA-N	394.456	3.008	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(Cc2ccccc2OCCO)C1	1857718548	KDOZHFCLTKTGOC-IBGZPJMESA-N	396.487	3.229	30	50	GGEA	
CCn1c([C@@H]2OCC[C@@H]2c2ccccc2)nn(-c2cc(C#N)cc(F)c2O)c1=O	1875320455	DWVGAWFWKDABSV-DNVCBOLYSA-N	394.406	3.015	30	50	GGEA	
N#Cc1cccc(N[C@@H]2CCN(Cc3ccc(Cl)cc3-n3cncn3)C2)c1	2325757123	SJFGBPCJGOBEEF-LJQANCHMSA-N	378.867	3.479	30	50	GGEA	
C#CCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC	4977972	HASWXSAZLTZEIT-MRXNPFEDSA-N	378.881	3.133	30	50	GGEA	
COc1ccc(OC)c(/C=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)c1	32577590	GZZNZTXRNUNWTM-MOSHPQCFSA-N	376.478	3.215	30	50	GGEA	
COc1ccc(NC(=O)N2CCCN(Cc3cccc(F)c3)CC2)cc1C#N	96160751	BWMUCXZLVDLYFM-UHFFFAOYSA-N	382.439	3.446	30	50	GGEA	
COc1ccc(C2(/C=N/OC[C@@H](O)CNC(C)(C)C)CCCC2)cc1OC	3188359	KDCNMBQNRSIXSS-BDFKGGEMSA-N	378.513	3.267	30	50	GGEA	
CCn1ncc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1C	5526079	YDSCQVAMPBKDQQ-HXUWFJFHSA-N	391.475	3.213	30	50	GGEA	
C=CCOC(=O)[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21	2565873	ZJMVIWUCCRKNHY-IBGZPJMESA-N	395.411	3.098	30	50	GGEA	biogenic,in-vitro
COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)C#CC(C)C)c2C)c1	952894249	MKMGIPWUHBORAK-FQEVSTJZSA-N	381.476	3.057	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@]3(CN(Cc4ccccc4)C[C@@H](C)O3)C2)N=N1	1875368711	LUCVQJLNLARSTR-KNQAVFIVSA-N	394.519	3.234	30	50	GGEA	
COc1cccc(/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1OC	32654859	YSXDGKVUMOPKAG-MOSHPQCFSA-N	376.478	3.314	30	50	GGEA	
C=CCN1CC2(CCC1=O)CCN(Cc1cccc(Cn3cccn3)c1)CC2	91575421	CGDSOHSQYXSQGD-UHFFFAOYSA-N	378.520	3.322	30	50	GGEA	
N#CCc1ccc(OC[C@H](O)CNC2CCC(O)(c3cccc(F)c3)CC2)cc1	1875266400	WJFHLHRXMMJQIV-WQMHRJNTSA-N	398.478	3.051	30	50	GGEA	
N#Cc1cccc(CNC(=O)N2CCO[C@@H](c3cccc(OC(F)F)c3)C2)c1	160180045	LOQCDVSYLAACDN-GOSISDBHSA-N	387.386	3.443	30	50	GGEA	
N#Cc1cccc(-c2n[nH]cc2C(=O)N2CC3(CCNCC3)c3ccccc32)c1	2325824265	WKQNQUPVLXEPEZ-UHFFFAOYSA-N	383.455	3.230	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	6876077	HGKZBEATNPIUAV-WOJGMQOQSA-N	384.421	3.118	30	50	GGEA	
C=CCC1(OC)CCN(C(=O)c2cc(Cn3cnc4ccccc43)[nH]n2)CC1	67819012	PVJJBXCJWFKRMN-UHFFFAOYSA-N	379.464	3.005	30	50	GGEA	
C=CCNC(=O)c1ccc(NC(=O)N(C)c2cc(OC)c(OC)c(OC)c2)cc1	328596704	QVUZBRHTQCMEGY-UHFFFAOYSA-N	399.447	3.297	30	50	GGEA	
CCN1CCC[C@@H](CN(C)CCOc2cccc(C#N)c2)[C@@H]1c1cnn(C)c1	328654709	XRXCZLAKXSAXLJ-SIKLNZKXSA-N	381.524	3.076	30	50	GGEA	
C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@]3(O)C(=O)CF)[C@@]2(C)CCC(=O)C=C12	257355432	AQKQDPGSWSFRHL-KLWBJIJDSA-N	378.484	3.005	30	50	GGEA	
Cc1nc(O)cc([C@H]2C[C@@H](NC(=O)CC3=C(c4ccccc4)CCC3=O)C2)n1	253535887	VTDAVVFZOPVRFC-IYBDPMFKSA-N	377.444	3.060	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@@H](CNC(=O)CCc3c(C)noc3C)C2)n1	1506414963	JCWCMNISNUVNRS-SFHVURJKSA-N	395.507	3.140	30	50	GGEA	
N#Cc1ccccc1CSc1nnc(CN2CCOCC2)n1-c1ccccc1	19799155	NRMPUYRPIHYGMR-UHFFFAOYSA-N	391.500	3.263	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)Cc4cn5cc(F)ccc5n4)C[C@H]2C3)OC1(C)C	1776002905	LLLGPSJSEYVTDO-SPLOXXLWSA-N	399.275	3.101	30	50	GGEA	
N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCC2	4739317	QNXQPHIDFFFFMM-UHFFFAOYSA-N	398.444	3.106	30	50	GGEA	
COc1cccc(-c2nnc(S)n2/N=C/[C@H]2c3ccccc3CC[C@H]2O)c1	25781557	MAZBWPJOOWNMFS-QPMAMFFCSA-N	380.473	3.167	30	50	GGEA	
COc1ccc(S(=O)(=O)N2CCC(C(O)=Nc3scnc3C)CC2)cc1	328593845	RGSBMBBKQIHVRK-UHFFFAOYSA-N	395.506	3.149	30	50	GGEA	
O=C(O)C[C@H]1S/C(=N\N=C/C=C\c2ccccc2)N(c2ccc(O)cc2)C1=O	13402152	UBMDNGZRWUVUFR-RERSGJRDSA-N	395.440	3.371	30	50	GGEA	
Cc1ccc(N2CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)[C@@H](C)C2)cc1	952977486	QMYYLFJKRYIVHT-IBGZPJMESA-N	376.500	3.468	30	50	GGEA	
CC#CCN(Cc1ccco1)C(=O)[C@@H]1CCC(=O)N(Cc2ccccc2F)C1	14949080	DWZNWUUGDDXJNK-GOSISDBHSA-N	382.435	3.209	30	50	GGEA	
Cc1c(CN2CCC[C@]3(CCC(=O)N(Cc4ccncc4)C3)C2)cc(C#N)n1C	72425024	RCYZUIYWJLAGPM-QHCPKHFHSA-N	391.519	3.005	30	50	GGEA	
N#C[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCC(=O)N2	377917785	UGMKIYUZSLDSLA-WMZOPIPTSA-N	376.416	3.321	30	50	GGEA	
C=CCN1C[C@@H](C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)CC1=O	820474821	JMYBVRZULKVHLB-AWEZNQCLSA-N	396.409	3.110	30	50	GGEA	
N/C(=N\OC(=O)CCCOc1ccccc1)c1ccc(Br)cc1	5061196	MVMFQSOIEXVSED-UHFFFAOYSA-N	377.238	3.472	30	50	GGEA	
COc1cccc(CN2C[C@@H]3C[C@@H](C#Cc4ccccc4)N4CCC[C@@]34C2=O)c1	11817846	AOLBFYPEIMRADC-FBLLAGFSSA-N	386.495	3.312	30	50	GGEA	
C=CCS(=O)(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1	15006855	QLHGGOKXNQCBKE-UHFFFAOYSA-N	396.516	3.280	30	50	GGEA	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccccc3)C2=O)cc1	100331457	HSUQUSVZOCYHFB-NEIHUHTASA-N	396.472	3.009	30	50	GGEA	
COc1ccc(CN2C[C@@H]3C[C@@H](C#Cc4ccccc4)N4CCC[C@@]34C2=O)cc1	14980093	FQVRPUNUFJRIIB-FBLLAGFSSA-N	386.495	3.312	30	50	GGEA	
COc1ccc(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2O)cc1	17079437	VWJIXWJVECCISG-GIJQJNRQSA-N	389.260	3.410	30	50	GGEA	
CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC	59155625	XJTMYVOVQZMMKX-KRWDZBQOSA-N	384.565	3.009	30	50	GGEA	
CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)cc1	658056	AMRZFAFTJOFOOZ-KEBDBYFISA-N	377.853	3.125	30	50	GGEA	
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2c(nc3ccccc32)c1C#N	873013	KVAILZZJCSUYHY-UHFFFAOYSA-N	385.427	3.223	30	50	GGEA	
C=CCn1c(S)nc2cc(C(=O)N[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@@H]34)ccc2c1=O	253420815	UZQJBVYHSFAHQP-DHBZOUTCSA-N	395.528	3.426	30	50	GGEA	
COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@@H]2COc3ccc(Cl)cc32)cn1	328628914	OEFTXFPNNQQIOS-YXJHDRRASA-N	391.855	3.351	30	50	GGEA	
CCCCCCCCCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	33353093	DGHRDNCOGJPDQJ-CQSZACIVSA-N	396.557	3.037	30	50	GGEA	biogenic
N#Cc1ccccc1CN1CCN(c2nccc(CCC(F)(F)F)n2)CC1	71707828	CCIOLELJTOISHW-UHFFFAOYSA-N	375.398	3.165	30	50	GGEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21	708518	YJNJDWQKFPLTLI-UHFFFAOYSA-N	380.433	3.193	30	50	GGEA	
CC(C)(C)c1cccc(CCNC(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1	2325729462	JDGHQXIELKLHPQ-UHFFFAOYSA-N	391.519	3.325	30	50	GGEA	
Cc1ccc(N2C[C@@H](n3ccnc3-c3cc(C#CCO)cs3)CC2=O)cc1	77406424	RXHVWEXGAITMQY-SFHVURJKSA-N	377.469	3.242	30	50	GGEA	
CN(C[C@H](O)COc1cccc(CN2CCC(C#N)CC2)c1)C1CCCCC1	95503335	XZXSLXHVNIZLBP-QFIPXVFZSA-N	385.552	3.426	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NCc2ccc(CN3CCCC3)cc2)c1	952962101	AKRXOQJCFCBHBI-UHFFFAOYSA-N	376.500	3.335	30	50	GGEA	
COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1	5074175	GFJYFBPNPGONOB-RCCKNPSSSA-N	387.388	3.065	30	50	GGEA	
CCOC(=O)N1CCN(c2oc(COc3ccc(C)cc3C)nc2C#N)CC1	1775975500	BUWHMRRILMUKND-UHFFFAOYSA-N	384.436	3.021	30	50	GGEA	
NC(=O)C1(N2CCCCC2)CCN(/C(S)=N/c2ccc(Cl)cc2)CC1	4574674	XNAOOGKKFRWFSK-UHFFFAOYSA-N	380.945	3.063	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1	2801358	AFCLNVXHMOAGAN-FQEVSTJZSA-N	381.428	3.309	30	50	GGEA	
CSc1cccc(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@H]2C)c1	82120741	VHMGKKTVQHONPI-OAHLLOKOSA-N	379.485	3.087	30	50	GGEA	
CC#CCOc1ccc([C@H](C)OC(=O)CCn2cnc3ccccc3c2=O)cc1	170609436	YXXSOSVFLHZBDH-KRWDZBQOSA-N	390.439	3.493	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccccc2N(C)C(=O)c2scnc2C)N=N1	1875368875	SOGVQMANNTUSQM-UHFFFAOYSA-N	395.488	3.424	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)N[C@H]3CCOC4(CCC4)C3)CC2)OC1(C)C	1776007414	AZIHWCHUKOBACV-INIZCTEOSA-N	378.322	3.356	30	50	GGEA	
COC(=O)C1=C(C(=O)OC)[C@H]2C(=Cc3ccc(C)cc3)[C@H]1[C@]13O[C@]21[C@H]1CC[C@H]3C1	101081197	FOSZJGYWTDVZSV-CGZRYPPCSA-N	392.451	3.218	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	17159850	QIOLDSLRFNSBLF-LJQANCHMSA-N	382.435	3.274	30	50	GGEA	
Cc1nnsc1C(=O)NC1(C2CCN(c3cccc(F)c3C#N)CC2)CC1	1775990267	FDRRIWDMUMTHRC-UHFFFAOYSA-N	385.468	3.036	30	50	GGEA	
Cc1cc(C)nc(N/C(=N\S(=O)(=O)c2ccccc2)Nc2ccccc2)n1	12436779	PSUJQEFFOZSEME-UHFFFAOYSA-N	381.461	3.362	30	50	GGEA	
O=S(=O)(N/N=C/c1c[nH]c2ccccc12)c1ccc(Br)cc1	1232480	DGEOBZDMYBLOHM-VCHYOVAHSA-N	378.251	3.243	30	50	GGEA	
Cc1cc(NC(=O)c2ccccc2OCC#CI)no1	19913152	JQDUNCUPHOAUEK-UHFFFAOYSA-N	382.157	3.010	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2cc(C3CC3)no2)C1	1857739601	XDRVWYADWXHSML-HNNXBMFYSA-N	381.432	3.363	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H](CC)[C@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892189	DGALKPZVYPQFST-WOJBJXKFSA-N	382.508	3.138	30	50	GGEA	
N#Cc1ccc(C(=O)N2CCC[C@@]23CCCN(CCc2ccccc2)C3=O)cc1	2356166824	AZTPZLRBFIABSO-XMMPIXPASA-N	387.483	3.398	30	50	GGEA	
C=CCNS(=O)(=O)[C@H](CC=C)c1ccccc1I	43214727	ODKDTPZSXOOMAM-CYBMUJFWSA-N	377.247	3.014	30	50	GGEA	
CCCc1cc(=O)nc(/N=C(/NC(=O)c2ccccc2)Nc2ccccc2)[nH]1	2436371	SCVGZJWZYNBFMY-UHFFFAOYSA-N	375.432	3.252	30	50	GGEA	
C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1	19794413	PJQJSXKQFSRJDL-HXUWFJFHSA-N	385.419	3.440	30	50	GGEA	
N#CCCOCCN1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952891862	JKVVWQYKJNASOI-KRWDZBQOSA-N	380.370	3.173	30	50	GGEA	
N#Cc1cccc([C@@H]2CN(C(=O)c3csc(N4CCCCC4)n3)CCO2)c1	897252980	SJKAMTAFSPETGQ-SFHVURJKSA-N	382.489	3.219	30	50	GGEA	
Cc1ccc(NC[C@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1	2194067	FGAWOKMZIXLAKK-SFHVURJKSA-N	386.455	3.216	30	50	GGEA	
CCc1nc(CC/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccccc2C)no1	328606082	QJESUOBWESXJIO-YWZLYKJASA-N	395.463	3.403	30	50	GGEA	
C=CC[C@H](C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)c1ccccc1	427782709	SKSCDSIKRXINDE-FQEVSTJZSA-N	377.488	3.410	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2ccccc2[N+](=O)[O-])S1)c1ccc(F)cc1	5009897	LNKAFQIZKGNOJN-BTZNOAQDSA-N	386.408	3.288	30	50	GGEA	
Cc1nc(O)c2ccc(C(=O)N3CC4(C3)CC(C#N)(c3ccccc3)C4)cc2n1	1875296157	IDPRXJWAJQIUNA-UHFFFAOYSA-N	384.439	3.341	30	50	GGEA	
O=C1C=Cc2ccccc2/C1=N/Nc1ccc(S(=O)(=O)O)c2ccccc12	38166231	NNIJKFZOLFPOEI-XDOYNYLZSA-N	378.409	3.499	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1	5059676	RPSQFHYDJMSLGI-LLVKDONJSA-N	393.237	3.089	30	50	GGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@@H]3CC[C@@]21C)OCCO4	1772491769	MVYBSGOPTLEZOA-QEOGEGJVSA-N	390.520	3.224	30	50	GGEA	
CC(=O)/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S1	5796980	UUWKHRONTNSFDH-CXUHLZMHSA-N	384.417	3.109	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1	19885559	UNBIBILYAGAVAZ-HXUWFJFHSA-N	394.471	3.225	30	50	GGEA	
N#Cc1c(-c2cccn2S(=O)(=O)c2ccccc2)cc(-c2cc[nH]c2)nc1N	71708149	MQHFYOFMKAPQSU-UHFFFAOYSA-N	389.440	3.236	30	50	GGEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5445723	HWZHNGBFLPUYSJ-QUCCMNQESA-N	393.439	3.453	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2cccc(OC)c2OC)cc1	16994862	ODMGLQPHAOHXPU-UDWIEESQSA-N	399.476	3.227	30	50	GGEA	
COc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	19770319	VRVRAGGWXCIIEL-YCRPNKLZSA-N	397.471	3.385	30	50	GGEA	biogenic
N#Cc1cccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)c1	169754121	IDAHFAFVHJQPNM-GOSISDBHSA-N	375.407	3.096	30	50	GGEA	
Cc1cc(F)ccc1N1CCc2nc(N)c(C#N)c(-c3ccc(CO)o3)c2C1	72148403	SJBKRZCEEOSLGU-UHFFFAOYSA-N	378.407	3.298	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1cccs1	95481335	PUXLQUTVHBDKCV-INIZCTEOSA-N	383.429	3.206	30	50	GGEA	
CSCCCN1CCC2(CC1)CCN(Cc1ccc(C#N)cc1)C[C@@H]2CO	97529010	WKLUNOYUCXNQIJ-OAQYLSRUSA-N	387.593	3.208	30	50	GGEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)c(Br)c2)cc1	1093296	NGUIQEHIEGNHLS-WOJGMQOQSA-N	396.310	3.136	30	50	GGEA	
CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](C(=O)c3cc(F)ccc3F)C2)O1	12440471	UFLQNQNTEBPQLS-LBPRGKRZSA-N	377.387	3.038	30	50	GGEA	
N#Cc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1	1139785	VSDGGHXBMSVHET-UHFFFAOYSA-N	388.240	3.422	30	50	GGEA	
C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCC)c(O)c2ccccc21	100671268	BFQNYSMQWMTSJZ-UHFFFAOYSA-N	392.411	3.322	30	50	GGEA	
COc1ccc(OC)c([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c1	137968941	VSCITAHLSFHBFU-HRQSHJORSA-N	392.415	3.213	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)N=N1	952880505	GILLPKYAIQTCIR-UHFFFAOYSA-N	376.863	3.479	30	50	GGEA	
N#Cc1cccc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2ccccc2)n1	2356158555	OUKVKTNBWVYBNK-WAGURGNTSA-N	386.499	3.402	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1	20134950	MFMDDNKKCIZTDD-HXUWFJFHSA-N	393.487	3.392	30	50	GGEA	
CCn1cc([C@H]2C(C(=O)c3ccco3)=C(C(F)(F)F)Nc3ncnn32)c(C)n1	20607168	YAOAKOHQYJHKOD-ZDUSSCGKSA-N	392.341	3.110	30	50	GGEA	
C=CCNc1ncnc2sc(C(=O)N(C)C[C@H](O)c3ccccc3)c(C)c12	299760697	WTKUSARKGOWFKM-HNNXBMFYSA-N	382.489	3.403	30	50	GGEA	
CN(Cc1cnc2ccc(C#N)cn12)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	328651767	WAOOYCCCPUIKNL-CQSZACIVSA-N	388.397	3.116	30	50	GGEA	
CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	200553632	LQRQDOUSUYVFNB-OPAMFIHVSA-N	385.313	3.494	30	50	GGEA	
Cc1ccc(C/C(N)=N/OC(=O)c2ccc(I)cc2)cc1	4977880	GMDHRULJMNDQSJ-UHFFFAOYSA-N	394.212	3.271	30	50	GGEA	
COc1ccc(CCCC(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)cc1F	170657056	PQSQYWPVVDDOJZ-UHFFFAOYSA-N	393.422	3.307	30	50	GGEA	
C#Cc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3)[C@@H](CCO)C2)cc1	20783680	KFLUZSATEYENBH-QHCPKHFHSA-N	378.516	3.054	30	50	GGEA	
CC(=O)Nc1ccc(CC(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)cc1	1875368958	TWQGJXYGMBJZEG-VGOFRKELSA-N	398.312	3.272	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)N[C@@H]3CCOC4(CCC4)C3)CC2)OC1(C)C	1776007415	AZIHWCHUKOBACV-MRXNPFEDSA-N	378.322	3.356	30	50	GGEA	
CN1CCN(C(=O)c2ccc(=O)n(C)c2)c2cc(-c3ccc(C#N)s3)ccc21	2325723476	FHFGHEOTXIIIDL-UHFFFAOYSA-N	390.468	3.082	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1ccc(F)cc1	6565569	XQHRQSPERMNDQH-LJQANCHMSA-N	389.386	3.394	30	50	GGEA	
CNC(=O)c1ccc(CN(C)c2nc3c(c(C#N)c2C#N)CCCCCC3)cc1	225455017	ZARPFBUVJJAVHY-UHFFFAOYSA-N	387.487	3.480	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccccn2)C[C@@H]2CCCO2)c1	55099465	ORKQTHXQGHQTKS-NRFANRHFSA-N	378.472	3.025	30	50	GGEA	
N#CCCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)c(O)c2ccccc21	170624780	CMKAWCRCJIEFHT-UHFFFAOYSA-N	381.819	3.204	30	50	GGEA	
CCN1CCC[C@@H](CN(C)CCOc2ccccc2C#N)[C@@H]1c1cnn(C)c1	328656166	ZBKJJHPHZZGVHB-SIKLNZKXSA-N	381.524	3.076	30	50	GGEA	
C#C[C@H](CC)Oc1ccc(COC(=O)CCN2C(=O)COc3ccccc32)cc1	252508602	XPTJFHOEKPPLGE-GOSISDBHSA-N	393.439	3.336	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)[C@H](CCO)C2)s1	36385705	SYABXXCGMNWUKQ-LJQANCHMSA-N	390.593	3.072	30	50	GGEA	
C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N(C)Cc3ccco3)nn2CC)C1	14540139	QNUQVQUWHFCZIF-KRWDZBQOSA-N	382.508	3.300	30	50	GGEA	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1	1857530586	DCWFJQCBWNSOSB-CTSOBWNQSA-N	381.879	3.342	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cn3)C2)N=N1	2325892245	FZMRMQFSZMBYIC-CQSZACIVSA-N	387.871	3.268	30	50	GGEA	
CC(=O)c1ccc(S(=O)(=O)N(C)c2oc(-c3ccccc3)nc2C#N)cc1	1857798826	CFNVHZPFRWFBGX-UHFFFAOYSA-N	381.413	3.241	30	50	GGEA	
CN1CCN(c2nc(-c3ccncc3)nc(-c3ccc(Cl)cc3)c2C#N)CC1	1393448	QDCGIOFNZUKMSD-UHFFFAOYSA-N	390.878	3.482	30	50	GGEA	
COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C	257357229	MUEWDRZQJYONPW-LIZVXYJHSA-N	390.520	3.293	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1	19927882	LPHWJZHYJRGVJS-KRWDZBQOSA-N	388.851	3.463	30	50	GGEA	
COC(=O)c1ccc(N2CCC[C@H](COc3ccc(C#N)cc3OC)C2)nc1	1857715459	SFLNDWAQDMKMCC-INIZCTEOSA-N	381.432	3.044	30	50	GGEA	
C=CCc1c(C(=O)OC)ccc(Br)c1OCC(=O)NC1CCCC1	225654476	VLZGJMXDRXOLGN-UHFFFAOYSA-N	396.281	3.402	30	50	GGEA	
COC(=O)[C@@H]1C(=O)/C(=C/Nc2ccc(Br)cc2)C(=O)CC1(C)C	100319026	KJMQQTCILHADTG-TZIYXEQSSA-N	380.238	3.102	30	50	GGEA	
COc1cccc(NC(=S)N/C(N)=N\c2nc(C)c3ccc(C)cc3n2)c1	17195849	POTAWZGRMPCZMD-UHFFFAOYSA-N	380.477	3.188	30	50	GGEA	
C[C@H]1[C@H](N2CC(=O)OB(/C=C/c3ccccc3)OC(=O)C2)C[C@@H]2C[C@H]1C2(C)C	169794864	OEDNJAGCEJKABP-LNXLJYEQSA-N	381.281	3.200	30	50	GGEA	
Cc1[nH]nc(-c2ccccc2)c1C(=O)NC1CCN(c2ncccc2C#N)CC1	1857731007	HINPDHSBZMUSDF-UHFFFAOYSA-N	386.459	3.051	30	50	GGEA	
CCc1nc(C#N)cc(N(C)C[C@H]2CCCN2C(=O)c2cccc3[nH]ccc23)n1	1875357984	DXHDFRXWVKEKQW-MRXNPFEDSA-N	388.475	3.133	30	50	GGEA	
C#C[C@H](OC(=O)CCn1cnc2ccccc2c1=O)c1ccc(Cl)cc1F	225858380	SAUVRYMWNIZHIE-SFHVURJKSA-N	384.794	3.497	30	50	GGEA	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccco2)CC1	6697049	ZZDXNXIHJNLHBP-UHFFFAOYSA-N	382.807	3.422	30	50	GGEA	
C#CC[C@@H](NC(=O)N1CCC[C@@H](CNC(=O)Nc2ccc(C)cc2)C1)C1CC1	2325811391	WFIZKEUMFDACGB-FXAWDEMLSA-N	382.508	3.340	30	50	GGEA	
C#CCCC1(CCNC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)N=N1	2325893569	FSAROASKDLNFGI-UHFFFAOYSA-N	390.422	3.498	30	50	GGEA	
C=CCNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1	2958380	CQVSQLDJTSEIBZ-UHFFFAOYSA-N	378.881	3.146	30	50	GGEA	
CC1(C)C[C@@]1(C(=O)N1CCN(c2ncccc2C#N)CC1)c1ccccc1F	215325658	SHQYXIFOWLZCRM-QFIPXVFZSA-N	378.451	3.109	30	50	GGEA	
COc1ccc(NC(=S)N/N=C/c2cc(Br)ccc2O)cc1	2597723	UAMPEHCHIMFTFT-RQZCQDPDSA-N	380.267	3.484	30	50	GGEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1ccc2c(c1)CCO2	328604319	JIYZQPUZRQHATM-RXVVDRJESA-N	399.491	3.131	30	50	GGEA	
COc1cc(/C(C)=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1O	17077004	BSFXCBQDBZRINP-ZHZULCJRSA-N	376.478	3.302	30	50	GGEA	
Cc1cc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)nc1C	91625760	BZVYHCUNMYLWRU-UHFFFAOYSA-N	389.503	3.374	30	50	GGEA	
C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1	5065074	VITKOIFYRDFPHD-HXUWFJFHSA-N	375.428	3.274	30	50	GGEA	
OCCC#Cc1ccc(CN2CCC[C@](CO)(Cc3ccc(F)cc3)C2)cc1	11872898	WTJCSMZUGDPTTJ-DEOSSOPVSA-N	381.491	3.377	30	50	GGEA	
COc1ccc2c(c1)N(CCCS(=O)(=O)O)C(=CC=Nc1ccccc1)O2	1857666310	BALZGMVMNNRLKY-UHFFFAOYSA-N	388.445	3.416	30	50	GGEA	
CC1(C)OB(c2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc3c2)OC1(C)C	201160818	PQQMFCQMJJVNTR-UHFFFAOYSA-N	380.102	3.438	30	50	GGEA	
O=C1C=CC=C2[C@@H]1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCc3ccco3)n2)C1	245256058	NBQZZMQMYBVCCQ-XEZPLFJOSA-N	397.866	3.258	30	50	GGEA	
CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCO)CC1	19808957	ILXLALPAHUUZHB-UHFFFAOYSA-N	391.519	3.125	30	50	GGEA	
N#C[C@@H](c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	1847308	XQKYUBTUOHHNDV-LBPRGKRZSA-N	391.189	3.022	30	50	GGEA	investigational
Cc1c(CN2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)cc(C#N)n1C	72425025	RCYZUIYWJLAGPM-HSZRJFAPSA-N	391.519	3.005	30	50	GGEA	
COc1cccc([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c1OC	239426031	VQALKOBEXPPZEM-YHEJVBIMSA-N	392.415	3.213	30	50	GGEA	
Cc1ccc(C#N)c(NC[C@H]2CN(C(=O)c3ccccc3)CC23CCOCC3)n1	888103667	RXJGAOXCMPPGBP-FQEVSTJZSA-N	390.487	3.243	30	50	GGEA	
N/C(=N\OC(=O)COc1ccc(Br)cc1Cl)c1ccccc1	4755292	BOTPFUYKXLZLRO-UHFFFAOYSA-N	383.629	3.345	30	50	GGEA	
COc1cccc([C@H]2CN(C(=O)c3cccc(C#N)c3)[C@@H]3C4CCN(CC4)[C@H]23)c1	72163985	AGTPHZOMKVMOCA-DNVJHFABSA-N	387.483	3.269	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCN(C(=O)c2cccs2)CC1	827945933	FHDRLLOTQWGCIN-UHFFFAOYSA-N	394.496	3.239	30	50	GGEA	
C#CCN(C)CCCNC(=O)N1CC(C)(C)[C@H]1c1nccn1-c1cccc(F)c1	952891397	DEDUIMHMXYKOGM-LJQANCHMSA-N	397.498	3.059	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(Cc3n[nH]cc3C(=O)OC)c2)N=N1	2325899832	ZTRPELWPMOOOIB-UHFFFAOYSA-N	379.420	3.081	30	50	GGEA	
N#Cc1ccc(N2CCC[C@H](N3CCO[C@@H](c4ccc(F)c(F)c4)C3)C2=O)cc1	245514955	CUPOXDSDVVTBJP-LEWJYISDSA-N	397.425	3.405	30	50	GGEA	
C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1O	8391753	NIYRCJGMJGMLQW-NSHDSACASA-N	387.490	3.413	30	50	GGEA	
O=C(O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cccnc1)C2=O	218121718	GVCQPKFYWVNIKS-RSFAQHHSSA-N	388.379	3.405	30	50	GGEA	biogenic
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1	19882940	GLWMXESOXCOTNY-SFHVURJKSA-N	399.878	3.265	30	50	GGEA	
CC(C)n1ncc2ccc(N=C(O)N[C@@H]3CCCN(C(=O)N4CCCC4)C3)cc21	329414376	CPCRXIHIMWJFSM-GOSISDBHSA-N	398.511	3.433	30	50	GGEA	
N#Cc1cccc(C2CCN(C(=O)CN3C[C@H](c4ccccc4)CC3=O)CC2)c1	95518575	FOYZZOVFBMAMMQ-JOCHJYFZSA-N	387.483	3.280	30	50	GGEA	
COc1cc(C#N)ccc1CN(C)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	328654948	XWLFQZJLDDPVPR-AWEZNQCLSA-N	378.398	3.477	30	50	GGEA	
CCCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1	17078836	LPAUAIXQNJUBHO-XKZIYDEJSA-N	386.452	3.481	30	50	GGEA	
C#CCN(Cc1cnc(S(=O)(=O)CC)n1Cc1ccccc1)C1CCCCC1	20452115	LOYXVHOWAPTDDT-UHFFFAOYSA-N	399.560	3.493	30	50	GGEA	
C=CCn1cc(CN2CCC[C@@]3(CCN(C(=O)c4cccc(C#N)c4)C3)C2)cn1	67771343	AUPNDUGLSPAWJH-HSZRJFAPSA-N	389.503	3.069	30	50	GGEA	
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC(=O)[C@@H]1CC2CCC1CC2	408132948	MWVJYVXBPJEYHE-QIMFLAQGSA-N	386.395	3.208	30	50	GGEA	
COC(=O)c1conc1C(C)(C)/N=C(/O)CCc1c(C)nc(SC)nc1C	328593382	MEOFPXSHQSPWRA-UHFFFAOYSA-N	392.481	3.414	30	50	GGEA	
CNC(=O)c1ccc([C@H]2CCCCN2C/C(O)=N/Cc2cccc(OC)c2)n1C	328632845	LMWQPVUESMTUIG-LJQANCHMSA-N	398.507	3.077	30	50	GGEA	
CC(=O)OCC(=O)[C@]12O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	242648548	QZHWBQCNOKNTPO-JPZSAXFBSA-N	386.488	3.398	30	50	GGEA	
C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O	44136333	GLXCMMPBFKKXPV-VLIAUNLRSA-N	381.428	3.004	30	50	GGEA	in-vitro
N#Cc1ccccc1NC(=O)c1ccccc1OCC(=O)NCc1ccco1	1125102	VUVIZVBISLAFKE-UHFFFAOYSA-N	375.384	3.099	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(O)=NC1=S	15012439	ZLEPKZCHLSIXPY-UVTDQMKNSA-N	382.397	3.298	30	50	GGEA	
Cc1coc(C(=O)N[C@H]2CCC[C@@H](NC(=O)CNc3ccc(C#N)cc3)CC2)c1	2325879593	AGTBDZVABUOPDQ-MOPGFXCFSA-N	394.475	3.119	30	50	GGEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H](CN2CCCC[C@@H]2C)C1	114741063	QBTZKXMGHKTHOY-HKUYNNGSSA-N	375.538	3.142	30	50	GGEA	
CC#CCN(Cc1ccco1)Cc1cn(C)nc1-c1ccc2c(c1)OCCO2	12749788	IIZWWFIRRQOQKD-UHFFFAOYSA-N	377.444	3.477	30	50	GGEA	
CNC(=O)c1ccc([C@@H]2CCCCN2CC(O)=Nc2ccc(Cl)cn2)n1C	328623187	BRSFQRHDVYGCGY-HNNXBMFYSA-N	389.887	3.248	30	50	GGEA	
N#Cc1c(NC(=O)[C@H]2CC23CCS(=O)(=O)CC3)sc2c1CCCCC2	375197095	ZEYCGZIYMJKBDI-CQSZACIVSA-N	378.519	3.042	30	50	GGEA	
N#C[C@@]1(NC(=O)c2cnn(-c3ccncc3)c2C(F)F)CCc2ccccc2C1	377519655	ONRQJFWBGJUDAV-OAQYLSRUSA-N	393.397	3.386	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OC)cc2)cc1	20606233	VSVARFGRPPDESP-LJQANCHMSA-N	379.412	3.445	30	50	GGEA	
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(CCc2ccccn2)CC1	1775977326	YAJHZZDUPGAOHT-UHFFFAOYSA-N	377.423	3.112	30	50	GGEA	
C=CCOCC(=O)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1	952894708	PEJRNKBVARUZRR-KRWDZBQOSA-N	399.344	3.111	30	50	GGEA	
N#Cc1c[nH]c(C(=O)N2CCC[C@@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1	2356159106	MHTCFRXXUWGSNZ-HSZRJFAPSA-N	383.455	3.464	30	50	GGEA	
COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(S)[nH]c(=O)c21	6240926	XWFLDODWBPUVCO-AWEZNQCLSA-N	383.473	3.268	30	50	GGEA	
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccccn1	2742283	JBZKZUHEJOGBKG-UHFFFAOYSA-N	380.477	3.202	30	50	GGEA	
COc1ccc(/C=C2\S/C(=N\n3cnnc3)N(c3ccccc3)C2=O)cc1	5661363	UUESAUCHRVNZLY-BBBBUXBTSA-N	377.429	3.227	30	50	GGEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@H]1CCCO1	9420969	HXMDKAMUJSTVCW-CYBMUJFWSA-N	375.881	3.155	30	50	GGEA	
N#C[C@](c1ccncc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	19925355	VGLVROJLBRNJSK-INIZCTEOSA-N	382.773	3.248	30	50	GGEA	
N#Cc1ccc(N2CCN(Cc3cnc(C4CCCCC4)nc3)CC2=O)cc1	82098721	FOHRAKXSVRVJEQ-UHFFFAOYSA-N	375.476	3.245	30	50	GGEA	
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	2776236	BUXXZTCGQKXKRU-HXUWFJFHSA-N	385.460	3.328	30	50	GGEA	
N#Cc1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	245226827	NDWSIEKUAPQMGA-OBGVVEBISA-N	383.407	3.205	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCNC(=O)[C@H]1c1cccc(F)c1	826609060	YYUSMTDQBKEMKQ-JOCHJYFZSA-N	392.430	3.032	30	50	GGEA	
C=CCOc1ccccc1CN1CCC(CCC(=O)N2CCN(CC)CC2)CC1	11933283	PIKPMBIJTVCBRT-UHFFFAOYSA-N	399.579	3.408	30	50	GGEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1ccc(Cl)s1)C2	14752915	GXPVOJWKZMUSBA-LBPRGKRZSA-N	378.929	3.133	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	1107208	RFBJOFULTMRWRX-MRXNPFEDSA-N	376.796	3.389	30	50	GGEA	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	245309669	FGHKBSLLXQNWTG-STEAMIEHSA-N	377.360	3.104	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)c1ccccc1	6218273	LLUIBJIMZWUHST-DMGPTTAYSA-N	380.473	3.335	30	50	GGEA	
N#Cc1cccc2c1NC(=O)/C2=C\c1cn(-c2ccccc2Br)nn1	2325776536	WEQSSJGWUQGIEI-ZSOIEALJSA-N	392.216	3.394	30	50	GGEA	
COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccccc2C#N)C3)cc1	95384404	ISOKLNCULFEFKN-AZUAARDMSA-N	375.472	3.303	30	50	GGEA	
COc1ccc(-c2nnc(S)n2N=Cc2ccc(OC(C)=O)c(OC)c2)cc1	239121055	JFEUSTQUTYARSO-UHFFFAOYSA-N	398.444	3.059	30	50	GGEA	
N#CCC1(CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1	225481507	SJSWFZRTKBXPJW-HNNXBMFYSA-N	380.275	3.408	30	50	GGEA	
C#CCN(C)CCCNC(=O)N1CC(C)(C)[C@H]1c1nccn1-c1ccc(F)cc1	952893640	UVSYZRZLCSUBPW-LJQANCHMSA-N	397.498	3.059	30	50	GGEA	
COc1cc(/C=N\NC(N)=S)ccc1OC(=O)c1cc(F)c(F)cc1Cl	32123353	GBBFUIARSXOBGN-YXSASFKJSA-N	399.806	3.013	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1	628415	VEPFEJSHJIBGSU-LJQANCHMSA-N	385.460	3.481	30	50	GGEA	
CC(=C1C(=O)c2ccccc2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	4793220	FNIRMOZQRJAJFJ-UHFFFAOYSA-N	377.400	3.070	30	50	GGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COC)c1	1003013	WZZMXAOQTULYTI-FQEVSTJZSA-N	385.460	3.373	30	50	GGEA	
Cc1cccc(N2CC[C@@H](CNC(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1	1506418418	SNIVRLGOAYTFDT-FQEVSTJZSA-N	376.500	3.374	30	50	GGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC	2801389	XRMJOXZKGTXQLJ-FQEVSTJZSA-N	385.460	3.243	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1	6786329	ITEASZUWVLUVFP-SFHVURJKSA-N	385.391	3.059	30	50	GGEA	
CC(C)(C)OC(=O)N1CC[C@H](Oc2ccnc(-c3noc(CCCC#N)n3)c2)C1	952964546	UBUOCBHGDFHDLK-HNNXBMFYSA-N	399.451	3.366	30	50	GGEA	
COc1ccc2[nH]cc(CCNC(/N=C(/C)O)=N/c3nc(C)cc(C)n3)c2c1	4814229	MNUMBFOPNLCMHE-UHFFFAOYSA-N	380.452	3.380	30	50	GGEA	biogenic
O/C(=N/[C@H]1CCc2nc[nH]c2C1)N1CCC2(CCN(Cc3ccccc3)C2)CC1	329720621	DRAGEDDFYLAFRS-IBGZPJMESA-N	393.535	3.169	30	50	GGEA	
CCOC(=O)c1cc(C#N)c(Br)cc1I	263623695	JVHKCZZKPWCXQO-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CCc1nc(S[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1C#N	5239037	CNYUDFKMHOKCPB-SECBINFHSA-N	396.394	3.342	30	50	GGEA	
COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1c1nc(C2CC2)ncc1C#N	2325796140	VUJWWAPQGZVGMB-KRWDZBQOSA-N	377.448	3.150	30	50	GGEA	
C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1	9109055	HSHKPMFSIZIFBZ-UHFFFAOYSA-N	379.507	3.254	30	50	GGEA	
CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC	5064277	TZTOVJFVPPBGJC-CQSZACIVSA-N	399.310	3.238	30	50	GGEA	
Cc1cnc(N2C[C@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)nc1-c1ccccc1F	886038053	AYCFYWCIEXTQGT-NPMXOYFQSA-N	399.429	3.441	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)N=N1	2325891115	RFECFALAOPURAF-RQJZOYDLSA-N	396.535	3.276	30	50	GGEA	
C=CCc1cc(CN2CCN(Cc3ccccc3)[C@@H](C#N)C2)cc(OC)c1O	222066388	OWSYJOUYMZYVIR-NRFANRHFSA-N	377.488	3.339	30	50	GGEA	
O=C1CCN(Cc2ccccc2)C(=O)/C1=C1\CCN(Cc2ccccc2)C(=O)C1	380910114	KSXDVIMGGTUSDV-BSYVCWPDSA-N	388.467	3.107	30	50	GGEA	
N#Cc1ccc(Br)c(CN2CCOC[C@@H]2[C@H]2CCCC[C@H]2O)c1	408046502	WXAAAMLKGBSOEG-KBAYOESNSA-N	379.298	3.073	30	50	GGEA	
Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(I)o1	5102342	YPRRIPMRNOQONQ-OVCLIPMQSA-N	396.213	3.314	30	50	GGEA	
COc1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	2597709	DMIIXLSDFKNOKK-YBFXNURJSA-N	375.450	3.042	30	50	GGEA	
Cc1n[nH]c(C)c1-c1cc(-c2ccc(OC(C)C)c(CO)c2)c(C#N)c(N)n1	71760710	QCAHARYTFUTNOZ-UHFFFAOYSA-N	377.448	3.489	30	50	GGEA	
O=C1N[C@@H](c2ccccc2F)C(C(=O)c2ccc(Br)cc2)=C1O	5483289	KCHMLDQMOZSNMQ-AWEZNQCLSA-N	376.181	3.454	30	50	GGEA	
C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N(C)Cc3ccoc3)nn2CC)C1	14747206	QOUGAUJKXCGTIB-GOSISDBHSA-N	382.508	3.300	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1	19771890	HTGKSGHZMOSMCK-INIZCTEOSA-N	395.297	3.075	30	50	GGEA	
COc1ccc(CCN[C@H](C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC	19861820	JWPGRCFOKFTUCV-MRXNPFEDSA-N	386.448	3.127	30	50	GGEA	
C#CCOc1cc(C(=O)Nc2ccc(N3C(=O)CC[C@@H]3C)cc2)ccc1OC	952959915	HJKKTPZGOGHQNA-HNNXBMFYSA-N	378.428	3.475	30	50	GGEA	
CC1(C)C[S@@](=O)CCN1CCC(=O)Nc1sc2c(c1C#N)CCCCC2	170599841	FJDFFUCWVVYYFG-SANMLTNESA-N	393.578	3.060	30	50	GGEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccn3)nc21	968980	KQNWFDBHVQRIFK-UHFFFAOYSA-N	376.445	3.291	30	50	GGEA	
C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1	4759196	LYTDICNWPVNXRK-UHFFFAOYSA-N	381.391	3.111	30	50	GGEA	
COc1ccccc1/C(N)=N/OCCC1CCN(C(=O)OC(C)(C)C)CC1	225545240	SRNVJGLHBOSWAL-UHFFFAOYSA-N	377.485	3.369	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1	20134946	MFMDDNKKCIZTDD-FQEVSTJZSA-N	393.487	3.392	30	50	GGEA	
O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)OC(F)(F)F	22339151	RBGWMBHQAMZBIY-UHFFFAOYSA-N	388.283	3.095	30	50	GGEA	
CCC(CO)(CO)NC(=O)Nc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1	182047169	HKTJXWSADKWLKZ-QGZVFWFLSA-N	387.867	3.250	30	50	GGEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3C[C@H]3O[C@]32C(C)=O)C1	257347463	IKTIOUOCDGDFJO-NNBPILRCSA-N	388.504	3.476	30	50	GGEA	
Cc1ccc2[nH]c3nc(N/N=C/c4c(C)nn(-c5ccccc5)c4O)nnc3c2c1	5008866	AKDHBWAOCYTJBT-SSDVNMTOSA-N	398.430	3.460	30	50	GGEA	
C=CCC(O)(CC=C)CNC(=O)c1cc(COc2cccc(C(C)=O)c2)on1	11708755	VSXXRKSPADERFZ-UHFFFAOYSA-N	384.432	3.069	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](c2ccccc2)O3)c1	1857698499	VCIMMGOJELHPPN-NHCUHLMSSA-N	376.456	3.446	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H](CN(C)C2CCN(C)CC2)c2ccccc2)N=N1	2325892629	UREGRBCSLMYWKQ-OAQYLSRUSA-N	395.551	3.226	30	50	GGEA	
O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2Cl)NC1=O)Nc1ccccc1	4755613	PXKAOPPQNJOBOG-BBJIBYMTSA-N	386.864	3.290	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(C)c1	18042275	GZFCKDXCQVXZNL-FQEVSTJZSA-N	394.471	3.144	30	50	GGEA	
CNC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CC2Cc3ccccc3C2)C1=O	1875259176	CSQQQNJIQIPXMY-DRGFOCDESA-N	393.512	3.169	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cnccn1	2207140	MIUSYTMTYLMVSJ-UHFFFAOYSA-N	396.476	3.051	30	50	GGEA	
C=CCNc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-]	4740934	MSZQRAISSMWGSD-UHFFFAOYSA-N	384.411	3.294	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2onc3ncccc23)C1	1857717331	KUEQOXDEMGHGPB-HNNXBMFYSA-N	392.415	3.034	30	50	GGEA	
COc1cccc(Cl)c1C/C(O)=N/C[C@H]1CCn2ncc(C(=N)O)c2C1	328607936	XPMTZLPIXZXXHJ-NSHDSACASA-N	376.844	3.190	30	50	GGEA	
O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)cc1	100826872	PFFUMLZOBAAUKO-RAXLEYEMSA-N	398.419	3.225	30	50	GGEA	
Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)[C@@H](O)c2ccccc2)cc1	25781605	VMIVBOXDOYFORI-MRJHHRETSA-N	380.469	3.411	30	50	GGEA	
C[C@@H](NC(=O)CN1CCCN(c2ccccc2C#N)CC1)[C@H]1C[C@H]2CC[C@H]1C2	241774039	RMMZFGISUYLFAC-XODKDNOYSA-N	380.536	3.011	30	50	GGEA	
Cc1nc(C2CCCC2)sc1C(=O)NS(=O)(=O)c1cccc(C#N)c1	170645567	CYBSDMJVDCUEBZ-UHFFFAOYSA-N	375.475	3.100	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2n[nH]c3c2CCCC3)C1	1857722509	KDGHWENDQOUGFT-MRXNPFEDSA-N	394.475	3.100	30	50	GGEA	
CN(C)c1ncc(C/N=C(/O)[C@@H]2CCn3c(cnc3C3CCCCC3)C2)n1C	329425590	GUIWMSUILJUHIK-MRXNPFEDSA-N	384.528	3.449	30	50	GGEA	
N#Cc1ccc(C2=CCN(S(=O)(=O)c3cccnc3C(F)(F)F)CC2)cc1	376389191	ZWPSJLIHRMCINJ-UHFFFAOYSA-N	393.390	3.450	30	50	GGEA	
Oc1ccc(Br)cc1/C=N/Nc1nn2cnnc2c2ccccc12	4279457	HNIDENAKUXLHHR-QGMBQPNBSA-N	383.209	3.192	30	50	GGEA	
COC(=O)[C@H]1C(=O)/C(=C\Nc2ccc(Br)cc2)C(=O)CC1(C)C	100678024	KJMQQTCILHADTG-FWLQQBITSA-N	380.238	3.102	30	50	GGEA	
Cc1ccc(NC(=O)ON=C(C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1	341450170	GGPQZVXZEYEYPN-UHFFFAOYSA-N	385.357	3.385	30	50	GGEA	
C#CCCC1(CCC(=O)NC[C@H](CO)Cc2ccccc2C(F)(F)F)N=N1	2325892584	SIDFINKUJCCIGT-CQSZACIVSA-N	381.398	3.328	30	50	GGEA	
C=C(C)Cn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	629317	RRNPGLCJRXJQQS-UHFFFAOYSA-N	394.859	3.084	30	50	GGEA	
CSc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1	20028862	WUGUMESBKUVGHH-HXUWFJFHSA-N	398.528	3.235	30	50	GGEA	
C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C	169748412	OKURGHZJDGLSIP-GESWCBNOSA-N	386.444	3.307	30	50	GGEA	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O	19720103	ZROOABQEMVDFHX-IBGZPJMESA-N	379.412	3.324	30	50	GGEA	biogenic
O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc(Cl)c1	1392839	AAWBXGNTXHZXDQ-UHFFFAOYSA-N	392.864	3.338	30	50	GGEA	
COc1ccnc(N/C=N/OCCOc2cccc(C(F)(F)F)c2)c1C#N	4024582	SUCPNYJUMZFSMB-UHFFFAOYSA-N	380.326	3.431	30	50	GGEA	
N#Cc1ccc(O[C@@H]2CCN(C(=O)Nc3cnc(-c4ccccc4)nc3)C2)nc1	368029481	OVQKZMOMGHHHTE-GOSISDBHSA-N	386.415	3.095	30	50	GGEA	
N#Cc1c(-c2ccc(O)cc2)cc(-c2cc(CN3CCOCC3)cs2)nc1N	71745375	HHEBCSMEOROGIX-UHFFFAOYSA-N	392.484	3.469	30	50	GGEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC3CCC3)nc2c1=O	72476681	XDYLIZZHPHXTJQ-UHFFFAOYSA-N	382.851	3.285	30	50	GGEA	
CC1(C)C(c2ccc(Br)cc2)=[N+]([O-])[C@]2(CCCC/C2=N\O)N1O	5102015	OLWBTQIBTADYTR-APVMCDBPSA-N	382.258	3.332	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc([N+](=O)[O-])ccc1Cl	19772588	GCDOGUICMJAIJY-MRXNPFEDSA-N	376.796	3.389	30	50	GGEA	
CCc1cc(C)cc(OCCOc2ccc(/C=N/n3cnnc3)cc2OC)c1	2962870	LGHBLKSATCBOJL-ZMOGYAJESA-N	380.448	3.498	30	50	GGEA	
CC[C@H](NS(=O)(=O)N(CC)C[C@@H](C)C#N)c1ccccc1OC(F)F	252491869	LXYIWPWINQWYOD-JSGCOSHPSA-N	375.441	3.055	30	50	GGEA	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccccc1	4755962	BLONFGGLWHTAJK-BBJIBYMTSA-N	386.864	3.290	30	50	GGEA	
COc1cccc(-c2nnc(S)n2/N=C/[C@@H]2c3ccccc3CC[C@@H]2O)c1	6647529	MAZBWPJOOWNMFS-YAHSPCSVSA-N	380.473	3.167	30	50	GGEA	
N#Cc1cccc(CN2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)c1	91876981	GGWYIOBNTXXPLI-UHFFFAOYSA-N	388.515	3.401	30	50	GGEA	
NC(=O)C(=NOC(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1	254763216	LAHUBGHTMQOVJB-UHFFFAOYSA-N	375.793	3.103	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1	5045109	QRFRMZVSIODQTD-MRXNPFEDSA-N	375.808	3.466	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1	5045110	QRFRMZVSIODQTD-INIZCTEOSA-N	375.808	3.466	30	50	GGEA	
O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2F)N(C2CC(F)C2)C1=O)NC1CC1	1875283781	FUXHHDSNCIJCTL-SVJZMBIASA-N	397.422	3.066	30	50	GGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cc2c(cc1Br)OCO2	4435818	FAFJPFHCWCJPLQ-SNVBAGLBSA-N	392.249	3.425	30	50	GGEA	
C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@@H]1CC(Cc2cccc(Cl)c2)=NO1	11997028	NBAALZIAINMWFC-KSSFIOAISA-N	376.884	3.415	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1	4593389	VUKBZWNBXAJOJH-UHFFFAOYSA-N	396.432	3.165	30	50	GGEA	
N#Cc1c(O)nc(SCc2nc3ccccc3c(=O)[nH]2)nc1-c1ccccc1	16808778	RAZRPTFMWSUQPP-UHFFFAOYSA-N	387.424	3.250	30	50	GGEA	
Cc1cnc(CN2C[C@]3(CCCN(Cc4ccccc4C#N)C3)CCC2=O)cn1	91656051	ISGQMSLYZKIPMW-HSZRJFAPSA-N	389.503	3.062	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)o1	1506422583	DCDJMLLNVDSDCC-UHFFFAOYSA-N	395.434	3.437	30	50	GGEA	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)C(C)(C)C)NC2=O)cc1	5102229	LBBFIQWEIZVOSR-HJGVYBFFSA-N	390.509	3.424	30	50	GGEA	
CCOc1cc(/C=N/N=C2/NC(=O)CS2)ccc1OCc1ccc(F)cc1	1216455	CKMIJCIOMXXYQA-UFFVCSGVSA-N	387.436	3.356	30	50	GGEA	
Cc1ccc(/C=N/OCc2nn(CC(F)(F)F)cc2Br)nc1	2325800495	MRPPPAFGVHQYBC-PTXOJBNSSA-N	377.164	3.462	30	50	GGEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1	9009191	SRPOXSMTEGAKDP-CQSZACIVSA-N	385.376	3.362	30	50	GGEA	aggregator
Cc1c(NC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)cnn1-c1ccccc1	366595532	GVZUKJHWSVIVGR-SFHVURJKSA-N	388.431	3.133	30	50	GGEA	
N#Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cs1	16651318	LVOPVNKSRPOWHJ-UHFFFAOYSA-N	375.475	3.047	30	50	GGEA	
CC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1	19321553	KRRJQHPTJDECOC-RTBURBONSA-N	382.376	3.299	30	50	GGEA	
CN/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	16286407	SJNOBAOUBSPSDX-UHFFFAOYSA-N	387.686	3.457	30	50	GGEA	
C#CCCC1(CCNC(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)N=N1	2325893581	GOXYLNHSXKSUNV-UHFFFAOYSA-N	390.422	3.498	30	50	GGEA	
Cn1ncc(C#N)c1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1	2799603	JXDWUIWWTHZOEP-UHFFFAOYSA-N	394.284	3.272	30	50	GGEA	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCCN1CCCC[C@H]1C	241897409	TYMYNMIHHIMPRS-CVEARBPZSA-N	381.480	3.086	30	50	GGEA	
COc1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1	1775978103	ZRDDXQKJHKDTRG-GOSISDBHSA-N	394.431	3.300	30	50	GGEA	
C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)[C@H]1CCCO1	12408397	YYLAPWNRQGFWKY-QGZVFWFLSA-N	388.489	3.241	30	50	GGEA	
N#Cc1cccc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccc(Cl)cc4)CN3C2)c1	1857712543	CUHLFSGCDBSPLW-HSALFYBXSA-N	381.863	3.156	30	50	GGEA	
N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1	3372256	VATQSJOTDDTADL-UHFFFAOYSA-N	375.388	3.302	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1	6786185	ITEASZUWVLUVFP-GOSISDBHSA-N	385.391	3.059	30	50	GGEA	
C=CCOc1ccccc1CN1CCN(CCc2ccccc2)[C@H](CCO)C1	20869472	HSJMYZPDTFLVHG-HSZRJFAPSA-N	380.532	3.363	30	50	GGEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/CCc1ccc(OC)cc1	328603352	FUNAZKZBXZMBTN-ICSRJNTNSA-N	387.480	3.205	30	50	GGEA	
N#Cc1ccc(N2CCC[C@H](N3CCC[C@H]3c3nc4c([nH]3)CCCC4)C2=O)cc1	329015136	JRFPEGRFSTVSEK-SFTDATJTSA-N	389.503	3.493	30	50	GGEA	
Cc1cc(C)c(C(=O)/C=C/c2ccc(I)cc2)c(=O)[nH]1	4066704	ARDDROSQGZRJDO-VMPITWQZSA-N	379.197	3.492	30	50	GGEA	
N#CCCCNC(=O)N1CC[C@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952891206	BXIDJUVZNBICEW-KRWDZBQOSA-N	393.369	3.256	30	50	GGEA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)nn(C)c21	1875300193	QKZYYRKRVJIYQN-CABCVRRESA-N	378.476	3.334	30	50	GGEA	
C#CCCCCC(=O)N[C@]12C[C@H]1CN(C(=O)c1ccc3cc(F)c(F)cc3n1)C2	2325871982	CNXOEJYGBPSGBI-NYHFZMIOSA-N	397.425	3.037	30	50	GGEA	
COC(=O)c1ccccc1N=CC(C#N)=[S@](=O)(O)c1ccc(Cl)cc1	334158278	CNGXJPZREIQFJW-UHFFFAOYSA-N	376.821	3.341	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC(c3nccn3CC3CC3)CC2)c1	95497620	ANURXKIXMFVGCI-UHFFFAOYSA-N	391.515	3.435	30	50	GGEA	
Cc1ccc(C)c2c(=O)cc(CN3CCN(Cc4cccc(C#N)c4)CC3)[nH]c12	91725197	ABFQCVXDLWRYPC-UHFFFAOYSA-N	386.499	3.334	30	50	GGEA	
COc1nc(C)c(-c2cccc(C(=O)N(C)Cc3cnn(C)c3)c2)c(C)c1C#N	534665536	MZUNVNUQQFHMBA-UHFFFAOYSA-N	389.459	3.251	30	50	GGEA	
C#C[C@@H]1CCCN(C(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1	848288544	NIJYHXXCVOZOSE-CXAGYDPISA-N	379.287	3.470	30	50	GGEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1cc(C)on1	1108801	KRNXHYVPMUDSSR-QGZVFWFLSA-N	380.356	3.368	30	50	GGEA	
CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1	1251931	MGCKCVCOGMSODI-GFCCVEGCSA-N	379.235	3.395	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC(N3CC[C@](O)(c4ccccc4)C3)CC2)n1	95367509	WHYMIVSBXDMYIL-HSZRJFAPSA-N	376.504	3.132	30	50	GGEA	
Cc1nc(N2CCC([C@@H](O)CCc3ccccc3)CC2)c(C#N)cc1C(=O)O	1529141933	VDPCLOKZUWWREV-FQEVSTJZSA-N	379.460	3.170	30	50	GGEA	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)n3ccccc3nc2=O)cc1	205949563	CROFTXNPTCXKAN-KRWDZBQOSA-N	394.427	3.050	30	50	GGEA	
N#Cc1ccnc(N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)c1	95508095	VKZWOQSBJTWCTF-UHFFFAOYSA-N	376.460	3.237	30	50	GGEA	
Cc1ccc(NC(=O)C2=C(c3ccc(C#N)cc3)NC(=S)N[C@H]2C)c(C)c1	252484511	FYDQBJAKHOCDMX-AWEZNQCLSA-N	376.485	3.391	30	50	GGEA	
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@@H](O)C(F)(F)C2	253387920	ONBSHRSJOPSEGS-MRXNPFEDSA-N	383.347	3.118	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CCC(=O)N3CCCC3)C2)cc1	12203470	YJQBNBWWFDCJED-OAQYLSRUSA-N	382.548	3.424	30	50	GGEA	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)NS(=O)(=O)c1cc(C#N)ccc1C	230220701	BIQRTVPQSXTAQV-XYPHTWIQSA-N	378.494	3.046	30	50	GGEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)o1	19928014	BBOXQZXHPYEBIU-QGZVFWFLSA-N	388.851	3.381	30	50	GGEA	
N#Cc1cc2c(nc1N1C[C@@H](O)[C@H](Cc3ccc4ccccc4n3)C1)CCCC2	1704305302	UXCQILMUKHANJL-AUSIDOKSSA-N	384.483	3.420	30	50	GGEA	
CCOc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(OC)cc3)NC2=O)cc1	4075936	STQPTUFNEXIVLO-LANLRWRYSA-N	383.473	3.258	30	50	GGEA	
CN(CCc1ccc(C#N)cc1)S(=O)(=O)c1ccc(OCC(F)F)cc1	1875267257	NBEWEMZOTNWMNW-UHFFFAOYSA-N	380.416	3.065	30	50	GGEA	
C=CCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1)S(C)(=O)=O	4813497	ZINPGCWTZNSNEI-UHFFFAOYSA-N	389.433	3.108	30	50	GGEA	
N#Cc1ccc(N2CCC[C@H](N3CCO[C@H](c4cccc(F)c4)C3)C2=O)cc1	245532427	UNHYPYRDSGAUIT-SFTDATJTSA-N	379.435	3.266	30	50	GGEA	
C#CCCC1(CCNC(=O)CCN(C(=O)Nc2ccccc2OC)C2CC2)N=N1	2325900739	HXLSAZWEKHNGCJ-UHFFFAOYSA-N	397.479	3.163	30	50	GGEA	
C=CCn1cc(-c2cc(-c3cc(CC(=O)O)cs3)nc(N)c2C#N)c(C)n1	71748187	SPRZNVQCNWJGNL-UHFFFAOYSA-N	379.445	3.249	30	50	GGEA	
COc1ccc(/N=C2\S[C@H](C(=O)O)CC(=O)N2Cc2ccc(F)cc2)cc1	18029127	JOXVGGYOQNXJSI-XOMICKMZSA-N	388.420	3.441	30	50	GGEA	
COc1ccc(C[C@H]2S/C(=N/N=C/c3cn(C)c4ccccc34)NC2=O)cc1	18157261	XMQJXDVKUZNBCM-VVJWVBNBSA-N	392.484	3.351	30	50	GGEA	
CC(C)C[C@@H]1C[C@H](/N=C(/O)N2CCC[C@H](c3n[nH]c(C4CC4)n3)C2)CCO1	329350647	SZMUGWVHZRWCPS-GVDBMIGSSA-N	375.517	3.369	30	50	GGEA	
CN(C)Cc1nc2ccc(NC(=O)[C@@H]3CCCN3c3ccc(C#N)cc3)cc2[nH]1	2325781983	KMJRSWTTXAFHNG-FQEVSTJZSA-N	388.475	3.104	30	50	GGEA	
C#CC(C)(C)N1CCN(c2nc(C(F)(F)F)c(Br)s2)CC1	2325874695	XLTWKHNIOYKNMI-UHFFFAOYSA-N	382.249	3.458	30	50	GGEA	
C=CCOc1cc(Cl)c(CN2CCC3(CCC(=O)NC3)CC2)cc1OC	820491575	ZDNYDSVLYVOGMI-UHFFFAOYSA-N	378.900	3.406	30	50	GGEA	
CC(=O)C1=C(C)N[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	19325653	OUBTXSONBROKEO-RTBURBONSA-N	382.376	3.299	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1	19882942	GLWMXESOXCOTNY-GOSISDBHSA-N	399.878	3.265	30	50	GGEA	
N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1	4721195	DEFPWTQCXHZEPD-IBGZPJMESA-N	377.419	3.015	30	50	GGEA	
CN1C(=O)[C@](CC(=O)N2CCC(C#N)CC2)(Cc2ccccc2)c2ccccc21	71712279	PFUYAZKJXLBDFF-DEOSSOPVSA-N	387.483	3.296	30	50	GGEA	
Cn1c(CN2CCCCC2)nnc1[C@H]1CCCN(Cc2cccc(C#N)c2)C1	426383795	JPQZJWCRPFHFHL-FQEVSTJZSA-N	378.524	3.052	30	50	GGEA	
COc1ccc(NC(=O)NCC2(N3CCOCC3)CCCCCC2)cc1C#N	95523579	NFVURQOQODAEEK-UHFFFAOYSA-N	386.496	3.114	30	50	GGEA	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/[C@H]3[C@@H](C)CC(C)=C[C@H]3C)c(=O)[nH]c12	169313588	HSDNTQVKHHCNKZ-UIDDJSJXSA-N	380.448	3.252	30	50	GGEA	
COc1ccc(C2CC(=O)C(=CNCCc3ccccc3)C(=O)C2)cc1OC	100674704	PJNQYIORVULUED-UHFFFAOYSA-N	379.456	3.436	30	50	GGEA	
Cc1ccc(NC(=O)C2=C(c3ccc(C#N)cc3)NC(=S)N[C@@H]2C)c(C)c1	252484512	FYDQBJAKHOCDMX-CQSZACIVSA-N	376.485	3.391	30	50	GGEA	
Cc1cccc(CSCCCNC(=O)N2CCCn3nc(C#N)cc3C2)c1	584901676	JFENTTJPPDZCNH-UHFFFAOYSA-N	383.521	3.302	30	50	GGEA	
C=CCN(C(=O)c1ccc2c(c1)CCOC2)[C@@H](C)c1cccc(-n2cnnn2)c1	888102108	BJKHKPPGMIRUKF-INIZCTEOSA-N	389.459	3.124	30	50	GGEA	
CC1(C(=O)NCC2(F)CCOCC2)CCN(c2ccc(Cl)cc2C#N)CC1	1875269581	KBNZMCRNJIHZJW-UHFFFAOYSA-N	393.890	3.453	30	50	GGEA	
O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1cccc([N+](=O)[O-])c1	4566419	ASWSJLVWTJAJLR-UHFFFAOYSA-N	378.364	3.264	30	50	GGEA	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1	1857530587	DCWFJQCBWNSOSB-HYLIHCSXSA-N	381.879	3.342	30	50	GGEA	
Cn1c([C@H]2CCCN2S(=O)(=O)Cc2csc(C#N)c2)nc2ccccc21	913990330	HJMLMPPWIZBPHO-QGZVFWFLSA-N	386.502	3.173	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccn1	2397887	PAMDSLQCFPIZOZ-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
CCOC(=O)C(C(=O)c1cc(OC)c(OC)c(OC)c1)=C1SCCS1	43191016	VZFGWVVDRQDCAO-UHFFFAOYSA-N	384.475	3.150	30	50	GGEA	
COc1nccc(N2CCC[C@H](c3nccn3Cc3cscn3)C2)c1C#N	95523150	VQKUYOKSLZQVHD-AWEZNQCLSA-N	380.477	3.047	30	50	GGEA	
N#CC(CCN1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3)(c1ccccc1)c1ccccc1	2356167283	LZLNTJNSNBUKGC-FVEXOFTDSA-N	388.511	3.358	30	50	GGEA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1	4915538	XLTXZDJBCSKQEE-UHFFFAOYSA-N	377.784	3.269	30	50	GGEA	
Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@@H](C#N)C3)csc2C1	426640343	DKGHTSXLBPNMOO-HNNXBMFYSA-N	384.505	3.287	30	50	GGEA	
Brc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)cc1	2959124	DFVDFEDKQQRURC-SRZZPIQSSA-N	387.237	3.381	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1	6786320	JRSBCXRFOWWLCN-KRWDZBQOSA-N	387.819	3.270	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C=O)[C@@H]3CC[C@]12C	254821482	QFLMESOQPFFEMD-GRWJBRFTSA-N	386.488	3.446	30	50	GGEA	
COc1ccccc1-c1cc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)on1	1506428189	PLAIUBRUWAABQH-UHFFFAOYSA-N	390.439	3.403	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1cccs1	13553155	WYMBINPTLUFEPB-KRWDZBQOSA-N	377.425	3.317	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccncc1	6908541	USAXOMSGJAABRJ-UHFFFAOYSA-N	376.445	3.129	30	50	GGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	20029551	HQCCQAYOUQUWSA-IBGZPJMESA-N	398.459	3.127	30	50	GGEA	
COc1ccc(N=C(O)N2CCOC[C@@H](C3CCC3)C2)cc1N1CCCC1=O	330322968	HFWYLWSQZGKLCA-INIZCTEOSA-N	387.480	3.116	30	50	GGEA	
C=C(C)C(C)(C)C(=O)N1CCC[C@@H](N2CCN(c3ccccc3OC)CC2)C1	72159127	YGPAGYYIVPVRAR-LJQANCHMSA-N	385.552	3.411	30	50	GGEA	
N#Cc1ccccc1C(=O)N1CCC[C@H](c2nccn2Cc2cscn2)C1	95376253	SESWIDDLAYZSCG-INIZCTEOSA-N	377.473	3.279	30	50	GGEA	
CCOc1ccc(NC(=O)N2CCCC[C@H]2CCN2CCOCC2)cc1C#N	96150347	BMIFFGBAIQEERC-IBGZPJMESA-N	386.496	3.066	30	50	GGEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@@]4(C)[C@H]21	257350726	ZPMXXAQAMXLLIS-FKIQSMGDSA-N	388.504	3.476	30	50	GGEA	
COC(=O)c1ccc(N2CCC[C@@H](COc3ccc(C#N)cc3OC)C2)nc1	1857715460	SFLNDWAQDMKMCC-MRXNPFEDSA-N	381.432	3.044	30	50	GGEA	
Cn1ccnc1[C@@H](O)[C@@H]1CCCN(c2c(C#N)cnc3c(Cl)cccc23)C1	825854756	JFBWSTPMRJBTHO-YJYMSZOUSA-N	381.867	3.443	30	50	GGEA	
Cc1c(C(=O)N2CCN(CC#N)CC2)[nH]c2ccc(OCc3ccccc3)cc12	19875170	WNMBRLALFUGGQO-UHFFFAOYSA-N	388.471	3.337	30	50	GGEA	
Cc1cccc(-c2n[nH]c(/N=C(\O)N3CCC(Oc4cccnc4)CC3)n2)c1	63845637	JTLIRXPPYSLIEW-UHFFFAOYSA-N	378.436	3.264	30	50	GGEA	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N=C(O)N1CCC[C@H]1C1CCCC1	329135854	GOLYFPYAYCTWSL-SJORKVTESA-N	394.541	3.060	30	50	GGEA	
C=CCS(=O)(=O)N1CC[C@@]2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1	12703466	QOPJXAOANQORIC-NRFANRHFSA-N	390.549	3.140	30	50	GGEA	
CC[C@@H](Oc1ccccc1)C(=O)O/N=C(\N)c1ccc(Br)cc1	4978293	UNTJDEIRDGTTGY-OAHLLOKOSA-N	377.238	3.470	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(C(=O)N(C)[C@H]3CCCN(C)C3)cc2)N=N1	2325892593	SSGWPDVZQIUFQZ-IBGZPJMESA-N	395.507	3.147	30	50	GGEA	
N#Cc1c(SCC(=O)Nc2ccc(F)cc2F)sc2c(O)cc(=O)[nH]c12	4945433	BOQWIUWKWBQJFF-UHFFFAOYSA-N	393.396	3.176	30	50	GGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(CC)c1C	2770135	FJKIEWNQQRYFIB-KRWDZBQOSA-N	387.480	3.010	30	50	GGEA	
N#Cc1ccc(N2CCN(C(=O)CC[C@@H]3CCCN4CCCC[C@H]34)CC2)cc1	97713448	QNQICRLZDCBYFR-RBBKRZOGSA-N	380.536	3.252	30	50	GGEA	
COC(=O)c1ccc(/C=N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1	1183171	XVKHHIPHPLQYSN-DJKKODMXSA-N	386.205	3.011	30	50	GGEA	
N#Cc1cccc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)c1	169753583	OKLBCDHMVYIJTD-LJQANCHMSA-N	389.434	3.486	30	50	GGEA	
CCN1CCN(c2oc(COc3ccc(Br)cc3)nc2C#N)CC1	934569	DKDMDJASKUUWGG-UHFFFAOYSA-N	391.269	3.030	30	50	GGEA	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1sc(N)nc1C	1805289	CWGKDPJOBNTEAN-UHFFFAOYSA-N	392.554	3.019	30	50	GGEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	8996623	PGUPLVAFQRUSPH-MRXNPFEDSA-N	395.327	3.267	30	50	GGEA	
CN(Cc1ccccc1)C[C@@H](O)COc1ccc(CN2CCC(C#N)CC2)cc1	95527689	ORNSRORDRHZYJZ-HSZRJFAPSA-N	393.531	3.294	30	50	GGEA	
CS(=O)(=O)c1ccc(NC(=O)N2CCC(c3cccc(C#N)c3)CC2)cc1	96151497	UQCHFEHOIZVEAF-UHFFFAOYSA-N	383.473	3.373	30	50	GGEA	
C=CCCC(=O)N(CCN(C)C)C[C@H]1CCCN(Cc2ccccc2F)C1	12300586	DXQIYTNAPIDGBW-IBGZPJMESA-N	375.532	3.394	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC	19300857	LEYOUFPUSBETTA-LJQANCHMSA-N	385.460	3.481	30	50	GGEA	
CCOC(=O)[C@@H]1CCCN(c2oc(-c3ccc(OC)c(OC)c3)nc2C#N)C1	1857799495	GOEDBZMMOVWKFW-CQSZACIVSA-N	385.420	3.010	30	50	GGEA	
CCOC(=O)[C@H]1CCCN(c2oc(-c3ccc(OC)c(OC)c3)nc2C#N)C1	1857799494	GOEDBZMMOVWKFW-AWEZNQCLSA-N	385.420	3.010	30	50	GGEA	
CN1CCC[C@H](NC(=O)C#CC2CC(NC(=O)OC(C)(C)C)C2)c2ccccc21	2325799439	YIZTXECVQPLZPD-TVPLGVNVSA-N	397.519	3.381	30	50	GGEA	
Cc1ccccc1[C@H](C)CC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	192120504	WBSDNFQURFAMCE-DYESRHJHSA-N	375.472	3.278	30	50	GGEA	
Cc1cccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2C)c1	4845247	NNNAYSHRNUZDQE-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
OCC#Cc1csc(CN[C@H]2CCCN(c3nc4ccccc4s3)C2)c1	55100232	UGSLMXUYCCSZSH-INIZCTEOSA-N	383.542	3.460	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@H](OCc3cccnc3)C2)c1	65366015	FISBFVRTLMNDRA-NRFANRHFSA-N	378.472	3.025	30	50	GGEA	
CN(C(=O)Nc1ccc(Oc2ccccc2C#N)cc1)[C@H]1CCN2CCO[C@H]1C2	296527568	PLRDTNBUZQGXPH-FPOVZHCZSA-N	392.459	3.287	30	50	GGEA	
Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1ccc(F)c(COC(C)C)c1	170645802	IVOYQTZXPVZVQU-UHFFFAOYSA-N	390.436	3.050	30	50	GGEA	
CC(=O)/N=C1\NC(=O)/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)S1	13546404	BYZBGJFSUFDUTA-PXNMLYILSA-N	384.417	3.109	30	50	GGEA	
C#CCCC1(CCC(=O)NCc2ccc(N(C)C(=O)c3ccncc3)cc2)N=N1	1875381761	HDGXTEXYKZCARE-UHFFFAOYSA-N	389.459	3.330	30	50	GGEA	
CC1(C)OB(C2=CCN(C(=O)c3ccnc(OC(F)F)c3)CC2)OC1(C)C	1776000178	KDSGOMRGZPNWLI-UHFFFAOYSA-N	380.200	3.087	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccc(OC)c1	4736510	VIGYGMRXVVRFFN-UHFFFAOYSA-N	387.490	3.327	30	50	GGEA	
C[C@@](O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1	95920531	OKFYOOFXVBCIIP-LJQANCHMSA-N	397.891	3.122	30	50	GGEA	in-vitro
C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)NC)nn2CCc2ccccc2)C1	14742859	HLWODXNFWNCSTH-LJQANCHMSA-N	378.520	3.017	30	50	GGEA	
CC[C@H](CO)N(Cc1ccc(C)s1)C(=O)c1ccc(C#CC(C)(C)O)o1	55310238	LIEDSIIQMKVACF-OAHLLOKOSA-N	375.490	3.185	30	50	GGEA	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	20028867	MGLUUDDBBUIBFE-IBGZPJMESA-N	386.879	3.167	30	50	GGEA	
CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H]2Oc3c(CCCC(=O)O)cccc3[C@@H]12	245204526	CTPOHARTNNSRSR-JNLBCIFGSA-N	398.499	3.286	30	50	GGEA	in-man
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	2057123	QXNDFNFLCICUEE-GOSISDBHSA-N	375.852	3.498	30	50	GGEA	
COC1=C/C(=N\S(=O)(=O)c2ccccc2)C=C/C1=N\C(=O)c1ccccc1	6229065	VBRZZGCUZXXUTE-UTWZQZLWSA-N	380.425	3.198	30	50	GGEA	
CC(C)(C)c1ccc(OCc2ncc(C(=O)N3CCC[C@@H](C#N)C3)c(=O)[nH]2)cc1	91755850	MZYFMSPWZJQNCW-HNNXBMFYSA-N	394.475	3.022	30	50	GGEA	
COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)c2ccc(C#N)cc2)C3)cc1	95371802	PIDZWPNGVSPXFN-PZJWPPBQSA-N	375.472	3.303	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C	257345162	WKQCPUMQBMFPLC-XCBXZHJDSA-N	388.504	3.238	30	50	GGEA	
CCOC(=O)c1c(/N=C(\O)[C@](F)(OC)C(F)(F)F)sc2c1CCN(C)C2	36013439	HXWGXXGLHJADCQ-AWEZNQCLSA-N	398.378	3.375	30	50	GGEA	
CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1	1596895	SGRBDZRDILQBNH-WOJGMQOQSA-N	397.294	3.469	30	50	GGEA	
C=CCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	1024912	CYDJAQILPANZHG-KHPPLWFESA-N	381.276	3.159	30	50	GGEA	
N#Cc1ccccc1Oc1ccc(NC(=O)c2[nH]nnc2[C@H]2CCCN2)cc1F	2325856293	JKQWGOAXMOOYSP-OAHLLOKOSA-N	392.394	3.285	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4ccc(N5CCCC5)nc4)C[C@@H]2C3)OC1(C)C	1875368626	GVLMVCKPBBJEMA-HTAPYJJXSA-N	397.328	3.380	30	50	GGEA	
CCCOc1ccc(S(=O)(=O)Nc2cc(C)nc3c(C#N)cnn23)cc1CC	2325868993	ULTDKOLFTLKEQI-UHFFFAOYSA-N	399.476	3.061	30	50	GGEA	
Cc1coc(C(=O)N[C@@H]2CCC[C@@H](NC(=O)CNc3ccc(C#N)cc3)CC2)c1	2325879596	AGTBDZVABUOPDQ-RTBURBONSA-N	394.475	3.119	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCCC(C)C)c(OC)c1	4845517	RXKXSIOBHDDYPR-LJQANCHMSA-N	388.464	3.477	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccn1	14111431	BEWKFDAPOUOKMZ-UHFFFAOYSA-N	386.868	3.305	30	50	GGEA	
CCCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2	95509287	IRUZTHSKUSIZMN-ZWKOTPCHSA-N	380.488	3.053	30	50	GGEA	
COc1ccc(N/C(N)=N/c2nc(=O)cc(CSc3ccc(C)cc3)[nH]2)cc1	18166543	RPUQYKCAAKVZGN-UHFFFAOYSA-N	395.488	3.438	30	50	GGEA	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccncc1	1243314	RDEMVIKMHMQSML-GIJQJNRQSA-N	390.266	3.282	30	50	GGEA	
O=C(C[C@H]1S/C(=N/N=C/c2ccccc2Cl)NC1=O)Nc1ccccc1	4755612	PXKAOPPQNJOBOG-PZUDMAOCSA-N	386.864	3.290	30	50	GGEA	
O=C1C(Cl)=C(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(=O)c2ccccc21	3984723	ZKNQSBBALRSDBQ-INIZCTEOSA-N	394.814	3.283	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(C(=O)NCc3ccncc3)cc2)N=N1	2325892645	VLCSUGNTWMDTQV-UHFFFAOYSA-N	375.432	3.306	30	50	GGEA	
COc1cc(/C=C/c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc(OC)c1OC	4858467	ZZBFAZWJZYUAJN-PSKZRQQASA-N	385.420	3.333	30	50	GGEA	
N#Cc1ccc(CCC(=O)OCCOc2cncc(Br)c2)cc1	124436488	JYIPPSICYPLMDB-UHFFFAOYSA-N	375.222	3.271	30	50	GGEA	
C=C(C)Cn1nc(COc2ccc(OCC)cc2)nc1[C@@H]1CCn2ncnc2C1	1857676785	XOJJCOVMRVXFJO-MRXNPFEDSA-N	394.479	3.153	30	50	GGEA	
Cc1ccc(S(=O)(=O)OCCCCOS(=O)(=O)c2ccc(C)cc2)cc1	1604976	FSQYJJHVABILHQ-UHFFFAOYSA-N	398.502	3.194	30	50	GGEA	in-vitro
Cn1cc(-c2cc(-c3cnn(-c4cccc(Cl)c4)c3)nc(N)c2C#N)cn1	71575252	JYFHLFCJAWJION-UHFFFAOYSA-N	375.823	3.442	30	50	GGEA	
O/C(=N/Cc1ccnc(O)c1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1	328602970	DMZPWVHBWJFURZ-HNAYVOBHSA-N	382.395	3.346	30	50	GGEA	
Cc1cc(N(C)/N=C/c2ccc(OCC(=O)O)cc2)nc(-c2ccccc2O)n1	4977390	ZOGCMOPVGHRQEG-WSDLNYQXSA-N	392.415	3.091	30	50	GGEA	
N#Cc1ccc(N[C@@H]2CCO[C@H]2C2CCN(C(=O)c3ccccc3F)CC2)nc1	888103694	TYRNRSBCYQBPTE-CTNGQTDRSA-N	394.450	3.214	30	50	GGEA	
NC1=C(C(=O)c2ccccc2)N(Cc2ccccc2)S(=O)(=O)c2ccccc21	2840563	HWXXUDDREGOTIS-UHFFFAOYSA-N	390.464	3.401	30	50	GGEA	
COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccccc3C#N)n2)c1	4385308	ZZLIVXBJESAZDP-UHFFFAOYSA-N	395.444	3.091	30	50	GGEA	
CC(C)[C@@H](/N=C(/O)c1ccccn1)C(=O)N1[C@H]2CC[C@H]1CC(c1ccnn1C)C2	328762960	ZQZFWKLGAVUMST-ABSDTBQOSA-N	395.507	3.082	30	50	GGEA	
CN(C)CCCn1ccnc1[C@@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1	95497412	QQBBRZSZPRWPBC-GOSISDBHSA-N	380.496	3.118	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@H]3C[C@@H]3c3ccc(OC)cc3)nc2C#N)CC1	1857798995	ITTNAEHKCWWXCR-SJORKVTESA-N	396.447	3.104	30	50	GGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	626025	FUZFKEXAOMQQBC-AWEZNQCLSA-N	392.249	3.303	30	50	GGEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2cc(C)ccc2C)cc1	32575589	CIVMCKQEQOESFZ-MTJSOVHGSA-N	384.461	3.015	30	50	GGEA	
Cc1ccc(S(=O)(=O)OC[C@H]2CN(C(=O)OC(C)(C)C)C(C)(C)O2)cc1	1772575860	XNICTEZCTIMXHS-CQSZACIVSA-N	385.482	3.072	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1ccco1)C2	14541233	XUOWTDKPKHJXJV-QGZVFWFLSA-N	382.508	3.325	30	50	GGEA	
CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C#N	4809072	YHGDJQQXFBAUKG-UHFFFAOYSA-N	377.473	3.491	30	50	GGEA	
N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N	7461111	FXHYQQCNHVZXRH-UHFFFAOYSA-N	398.673	3.077	30	50	GGEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4C[C@H]5O[C@@]5(C(C)=O)[C@]4(C)CC(=O)[C@H]32)C1	257347460	IKTIOUOCDGDFJO-CACMPTFCSA-N	388.504	3.476	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccc1F	19582311	COWMJEWMZQJMMP-QGZVFWFLSA-N	388.464	3.417	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	19885193	BVBMAZWJUQSPLY-GOSISDBHSA-N	386.398	3.105	30	50	GGEA	
CC(=O)Nc1ccc(CC(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)cc1	1875368959	TWQGJXYGMBJZEG-VGSWGCGISA-N	398.312	3.272	30	50	GGEA	
N#Cc1c(N[C@]2(C(F)(F)F)N=C3SCCN3C2=O)sc2c1CCCC2	2492573	LFSXPZZQGMSXQB-AWEZNQCLSA-N	386.424	3.114	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H](CC)[C@@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892187	DGALKPZVYPQFST-UXHICEINSA-N	382.508	3.138	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(OC)c1	629558	AXSAUXDUQRGLPC-LJQANCHMSA-N	385.460	3.481	30	50	GGEA	
N#Cc1cc2c(=O)n(Cc3cc(-c4ccccc4Cl)no3)ccc2nc1O	67975103	BUUNWEROURTPNS-UHFFFAOYSA-N	378.775	3.330	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(CCc4ccncc4)C3)CC2)n1	91746469	HQFOPBALULMZKM-UHFFFAOYSA-N	389.503	3.108	30	50	GGEA	
Cc1cc(N2CCC([C@H](O)c3ncc[nH]3)CC2)n2c(nc3ccccc32)c1C#N	302753976	HWECPWWAHGSZIF-FQEVSTJZSA-N	386.459	3.341	30	50	GGEA	
CCN(CC)c1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)c(O)c1	1477307	DXFUOAIOGSWNKN-HAVVHWLPSA-N	382.508	3.403	30	50	GGEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NC1CCCCC1)C2	14733541	LSNUUFVBQXCWOA-KRWDZBQOSA-N	388.581	3.038	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1	1061897	LEKZNWYPEKHOLT-OXJNMPFZSA-N	396.487	3.408	30	50	GGEA	biogenic
Cc1nc(O)c(C#N)cc1C(=O)NCc1cccnc1N(C)C1CCCCC1	67432831	YOTHIJKERYAPFW-UHFFFAOYSA-N	379.464	3.061	30	50	GGEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)c(OC)c1OC	5981866	VLHJBWYIAIFDHA-KEBDBYFISA-N	388.424	3.281	30	50	GGEA	
COc1ccc(C(=O)[C@@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1OC	11753744	DELKMWHJFVQGRV-LJQANCHMSA-N	377.440	3.177	30	50	GGEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)Cc3ccccc3C)CC2)C1=O	14887945	FQBWEAQWXHSWOC-QHCPKHFHSA-N	397.519	3.053	30	50	GGEA	
COc1cc2c(cc1OC)-c1cc(-c3cc(C#N)n(C)c3C)c(C#N)c(=N)n1CC2	150426811	QLFDNNPCYMXUEW-UHFFFAOYSA-N	399.454	3.265	30	50	GGEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@@H]21	257350727	ZPMXXAQAMXLLIS-KPNHJDTOSA-N	388.504	3.476	30	50	GGEA	
O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccco1)c1ccccc1	1212498	ASRLPFCNHQNOHT-KGENOOAVSA-N	392.440	3.445	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccccc1	17147448	VNDIWNOQSSYQPR-SFHVURJKSA-N	377.400	3.145	30	50	GGEA	
CC(=O)C1=C(C)N[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H]1c1ccc([N+](=O)[O-])cc1	19325659	OUBTXSONBROKEO-MOPGFXCFSA-N	382.376	3.299	30	50	GGEA	
C=CCn1c(COc2cccc3ccc(C)nc23)nnc1SCC(=O)OC	1112806	ACDCVCMKJFSHOP-UHFFFAOYSA-N	384.461	3.165	30	50	GGEA	
C=CCSc1nc2ccc(I)cc2c(=O)n1CC=C	2338717	UUJAHUBIJQZHEF-UHFFFAOYSA-N	384.242	3.465	30	50	GGEA	
N#Cc1ccc(N2CCN(C(=O)N[C@H]3CCOc4c(F)cccc43)CC2)c(F)c1	188337755	YVAVBHCXZPYKKU-SFHVURJKSA-N	398.413	3.192	30	50	GGEA	
COc1ccccc1NC(=O)c1nn(C)cc1/N=C/c1ccc([N+](=O)[O-])cc1	2756980	VUIWOCJEBVGTJS-RGVLZGJSSA-N	379.376	3.340	30	50	GGEA	
Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2cccc(Br)c2)c1	4810771	AAFCZTDBRJWJBN-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
N#Cc1c(NC(=O)[C@@H]2CC23CCS(=O)(=O)CC3)sc2c1CCCCC2	375197094	ZEYCGZIYMJKBDI-AWEZNQCLSA-N	378.519	3.042	30	50	GGEA	
N#Cc1cccnc1N1CCC(Nc2nccc(CCC(F)(F)F)n2)CC1	71757013	LTXXWCDWUTUIIP-UHFFFAOYSA-N	376.386	3.319	30	50	GGEA	
COc1ccc(CNC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1	169745864	OKFBGKHVFVDLEJ-UHFFFAOYSA-N	382.269	3.316	30	50	GGEA	in-vitro
O=C(C[C@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1	5101502	OTIMMGSGWNSCOT-ZDSQJECRSA-N	392.484	3.343	30	50	GGEA	
COc1ccccc1-c1ccnc(C2CCN(C(=O)[C@@]3(C#N)C[C@H]3C)CC2)n1	952893549	UPSYZKXTJSFHHJ-IVZQSRNASA-N	376.460	3.408	30	50	GGEA	
C=CC[C@]1(C(=O)OCC)CCN(C(=O)Nc2ccc(C(=O)OC)c(Cl)c2)C1	1875310749	BCIIDTKCVXHTCP-IBGZPJMESA-N	394.855	3.490	30	50	GGEA	
CC[C@@H]1C[C@H]1N1C(=O)[C@@H](CC(=O)NC)S/C1=N/c1ccc(C#N)c(Cl)c1	280683362	ZSEOWWWHITWQCN-RELKSUFDSA-N	390.896	3.078	30	50	GGEA	
N#Cc1cnn(-c2nc(NC3CCCCC3)nc(NC3CCCCC3)n2)c1N	214081575	VDVLPERVPJISCX-UHFFFAOYSA-N	381.488	3.000	30	50	GGEA	
N#Cc1ccc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2=O)cc1	82128152	HSXCCILCEIIKJK-UHFFFAOYSA-N	375.350	3.306	30	50	GGEA	
Cc1ccc(N/C(CSC(N)=O)=N/S(=O)(=O)c2ccc(C)cc2)cc1	12514734	DGPUXVNELHIIMU-UHFFFAOYSA-N	377.491	3.315	30	50	GGEA	
N#Cc1cccc(N[C@@H]2CCO[C@H]2C2CCN(C(=O)c3ccc(F)cc3)CC2)n1	888103601	PDAHRUJILSUFST-CTNGQTDRSA-N	394.450	3.214	30	50	GGEA	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1OC	4858625	CMOPCDDTWKYASS-UHFFFAOYSA-N	383.411	3.478	30	50	GGEA	
C=CCOc1cccc(CN(CC)C(=O)c2ccc3c(=O)n(C)cnc3c2)c1	55168646	RAFOIWAOWNQIIS-UHFFFAOYSA-N	377.444	3.161	30	50	GGEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)c1	4986902	YAQLUUVVGLOKGM-KSSFIOAISA-N	393.439	3.414	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)N=N1	2325892636	UXEONXSIXRTGON-UHFFFAOYSA-N	387.871	3.268	30	50	GGEA	
N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)CN(C(=O)[C@H]1CCCO1)CC2	72151812	HDFJYDGHFBHERC-GOSISDBHSA-N	388.427	3.012	30	50	GGEA	
Cc1nn(CCO)cc1-c1cc(-c2c(C)n(C)c3ccccc23)nc(N)c1C#N	71388820	SESWIZOOXBNKLC-UHFFFAOYSA-N	386.459	3.167	30	50	GGEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)c2scc3c2CCCC3)cc1	1565512653	AWFSVACUIHQJSQ-OALUTQOASA-N	382.485	3.465	30	50	GGEA	
N#Cc1cccnc1N1CCC(Nc2nnc(CSc3ccncc3)o2)CC1	1772703979	HCEMIXMSXNFKTG-UHFFFAOYSA-N	393.476	3.104	30	50	GGEA	
C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1	19808062	PKUJFXATZUAPGM-UHFFFAOYSA-N	375.476	3.140	30	50	GGEA	
N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc(Cl)cc4)cnc13)CCCCC2	1225639	RCVYEWREYKNTEJ-UHFFFAOYSA-N	380.835	3.332	30	50	GGEA	
COc1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1Br	6007089	SSHXNYIHWYJTIT-QGMBQPNBSA-N	390.266	3.282	30	50	GGEA	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1	6698039	GQDZVLACUSLKAM-UHFFFAOYSA-N	388.427	3.184	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1	13131108	JIAQOFKSCXGVHA-IBGZPJMESA-N	382.435	3.274	30	50	GGEA	
CC(C)(C)OC(=O)N1CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1	203651950	IIQHCFMPFOYEGW-UHFFFAOYSA-N	375.274	3.115	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1	19927885	LPHWJZHYJRGVJS-QGZVFWFLSA-N	388.851	3.463	30	50	GGEA	
CCC(C)(C)N1CCN(C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1	888093909	HBVOQSAUQWMDNS-UHFFFAOYSA-N	384.459	3.221	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccco1	4681324	GTAVXZHWTJQHFY-UHFFFAOYSA-N	385.405	3.363	30	50	GGEA	
COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	257357231	MUEWDRZQJYONPW-VHUAPZJDSA-N	390.520	3.293	30	50	GGEA	
CN1CCN(c2ccc(Br)cc2C#N)C[C@@H]1c1nc(C2CC2)no1	375258321	NRQIXEHXWBMREX-OAHLLOKOSA-N	388.269	3.074	30	50	GGEA	
C=C(CN1Cc2ccccc2-c2ccccc2C1)C(=O)N[C@@H](C)c1nncn1C	2325826055	NHQMVDIYHKJWAM-KRWDZBQOSA-N	387.487	3.231	30	50	GGEA	
C/C(CC(=O)Nc1ccccc1Cl)=N\Nc1ccc(S(=O)(=O)O)cc1	4955698	NDECZIFVXKLFSB-YBFXNURJSA-N	381.841	3.403	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	19885191	BVBMAZWJUQSPLY-SFHVURJKSA-N	386.398	3.105	30	50	GGEA	
COC(=O)c1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1	4794273	IEZWJLRIYDTWBB-UHFFFAOYSA-N	376.412	3.272	30	50	GGEA	
Cc1nc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C[C@H]2CCCO2)c1C	252452877	KIVHEYGUGXUMIF-MDZRGWNJSA-N	378.542	3.214	30	50	GGEA	
N#Cc1ccc(Cn2cnc(NS(=O)(=O)c3ccc4ccccc4c3)n2)cc1	177077593	FPKGABVZAUHZJJ-UHFFFAOYSA-N	389.440	3.152	30	50	GGEA	
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc(C)cc1	1164732	VPKSHNOYVDWCME-WOJGMQOQSA-N	378.428	3.491	30	50	GGEA	
CCC#CCN1C[C@H]2CN(Cc3cccnc3N)C[C@]2(CCc2ccccc2)C1	1772812669	NRMKEDBFTFMMMB-ZCYQVOJMSA-N	388.559	3.444	30	50	GGEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	19925547	DQNIEGBRCGCIBZ-MRXNPFEDSA-N	389.766	3.142	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccs1	4577793	MNVNWKHICQKSCI-UHFFFAOYSA-N	392.535	3.337	30	50	GGEA	
Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2/C(O)=N/[C@@H]1[C@@H]2CCO[C@@H]2C12CCCC2	328743207	NIFMQVWXBYTOIG-CDCHOJHXSA-N	384.524	3.392	30	50	GGEA	
C=C[C@@]1(C)CC(=O)[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	38337300	ZKZMDXUDDJYAIB-HCTIHVIFSA-N	378.509	3.434	30	50	GGEA	in-vitro
C[C@@H](NC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)c1ccnc(O)c1	458827511	CLJMHKVWVMVCDW-CYBMUJFWSA-N	384.411	3.112	30	50	GGEA	
C#CCCC1(CCNC(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)N=N1	2325891713	XIWIICXBSYRLQZ-UHFFFAOYSA-N	383.379	3.053	30	50	GGEA	
CCOc1ccccc1/C=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2)S1	4755582	ZMMWUEGFFCNZRV-RSZPVBOMSA-N	396.472	3.036	30	50	GGEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1	19788906	PASUONHXMSCAPM-LJQANCHMSA-N	395.411	3.138	30	50	GGEA	
C#CCCC1(CCC(=O)N(C)[C@@H](C)[C@@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892567	RZPBEKQMGKLYKN-ICSRJNTNSA-N	382.508	3.090	30	50	GGEA	
C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1cccc(F)c1	1067714	AJBJGXSWRIZXGJ-SFHVURJKSA-N	381.407	3.486	30	50	GGEA	
Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCCC4)nc2n1	1071479	HLKMKZSPNVRPAK-UHFFFAOYSA-N	388.403	3.435	30	50	GGEA	
COc1ccc(C(=O)N2CCC(C#N)CC2)cc1OC1CCN(C(C)C)CC1	95525688	KJACSKSPMLKXDT-UHFFFAOYSA-N	385.508	3.323	30	50	GGEA	
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3)nc2C#N)CC1	6697469	ZGWMYNKUGNCLPZ-UHFFFAOYSA-N	388.427	3.184	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccncc1	20135330	JQGZEBKYMMBEEV-IBGZPJMESA-N	397.475	3.293	30	50	GGEA	
Cc1ccc(N=C(O)C2CCN(C(=O)c3cn(C4CC4)c(C)cc3=O)CC2)nc1	329226095	AAWWNZRNDRPYBT-UHFFFAOYSA-N	394.475	3.335	30	50	GGEA	
COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)cc1OC	214079205	MBFBGVHBZIKLMV-UHFFFAOYSA-N	379.395	3.366	30	50	GGEA	
N#Cc1ccc(-c2cnn(CC(=O)Nc3ccn(Cc4ccccc4)n3)c2)cc1	48257940	DUEVHNCLLKCHSV-UHFFFAOYSA-N	382.427	3.305	30	50	GGEA	
Cn1c(CN2CCCCC2)nnc1[C@@H]1CCCN(Cc2cccc(C#N)c2)C1	426383804	JPQZJWCRPFHFHL-HXUWFJFHSA-N	378.524	3.052	30	50	GGEA	
OCCC#Cc1ccc(CN2CCC[C@@](CO)(CCOc3ccccc3)C2)cc1	11842466	GRUXYELPYKJTLB-RUZDIDTESA-N	393.527	3.464	30	50	GGEA	
N#Cc1cccnc1N[C@H]1CCO[C@@H]1C1CCN(C(=O)c2ccccc2F)CC1	1857528640	FAQINKTVRCFQNO-VQTJNVASSA-N	394.450	3.214	30	50	GGEA	
C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br	4755724	YKHUTBQWRZLDMF-RVDMUPIBSA-N	375.222	3.115	30	50	GGEA	
O=C(O/N=C/c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2132872	KJQPOIXREMMRFF-LZYBPNLTSA-N	394.137	3.456	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1ccccc1F)C2	14753865	XFRGXHYBLYRUCW-GOSISDBHSA-N	396.510	3.481	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc2c(c1)OCO2	654715	XKWZDBJTYATYED-SFHVURJKSA-N	375.380	3.157	30	50	GGEA	
Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccnc3)cc2)c1C	4706292	MJUMRKOYFVXNEM-LUAWRHEFSA-N	398.444	3.296	30	50	GGEA	
CCCC[S+](CCCC)c1c(O)n(CCc2ccc(F)cc2)c(=O)[nH]c1=O	4820215	UAGKBUJPIITDJH-UHFFFAOYSA-O	395.520	3.201	30	50	GGEA	
C#C[C@@H](CC)Oc1ccc(COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1	225690175	FNHMFMRFDRNJRD-SFHVURJKSA-N	392.455	3.330	30	50	GGEA	
C/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S	100299576	FGQKVYNXBLFFDQ-OOXYOOLHSA-N	381.457	3.230	30	50	GGEA	
Oc1ccc(/C=N/Nc2ccc3nnc(-c4c(F)cccc4Cl)n3n2)c(O)c1	4689477	JOYCPXFZNKXBAX-ZVBGSRNCSA-N	398.785	3.441	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCc2c(C)noc2C)C1	1857732877	LDWUGACILZZVTG-SFHVURJKSA-N	397.475	3.422	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1	759577	RQABZSQHRARTFJ-UHFFFAOYSA-N	382.891	3.425	30	50	GGEA	
CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC	96019735	NHMFXPHQGFFFDT-UHFFFAOYSA-N	396.557	3.303	30	50	GGEA	
COc1ccccc1N1CCN(/N=C/c2cc(Br)ccc2O)CC1	946036	ASLYWXAFXIRVGU-DEDYPNTBSA-N	390.281	3.319	30	50	GGEA	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OC)cc2OC)C1=O	979855	RHQOGNCPTVZTLF-NTUHNPAUSA-N	382.235	3.136	30	50	GGEA	
C=CCCC(=O)N(Cc1ccncc1)CC1CCN(C2CCN(C)CC2)CC1	11938191	CZWBLWGOWISYRU-UHFFFAOYSA-N	384.568	3.183	30	50	GGEA	
CCc1ccc(CCN2CCC[C@@H](c3n[nH]cc3/C(O)=N/CCOC)C2)cc1	328607337	VRSPXAMCYWZWEL-LJQANCHMSA-N	384.524	3.345	30	50	GGEA	
CC1(C)CN(S(=O)(=O)CC2(C#N)CC2)[C@H]1c1nccn1-c1ccc(F)cc1	952892120	BYGMYJBZCVXWRQ-INIZCTEOSA-N	388.468	3.028	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)cc2)cc1OC	4986896	RQIGPGJHYOPNFT-DOTOQJQBSA-N	393.439	3.414	30	50	GGEA	
Cc1cccc2cc(C(=O)N3CCN(C/C(O)=N/C4CC4)CC3)c(Cl)nc12	328592589	LEFHINCATKFYAD-UHFFFAOYSA-N	386.883	3.073	30	50	GGEA	
C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1ccc(NS(C)(=O)=O)cc1	17081467	ITCQHAPZBFLZJJ-KEBDBYFISA-N	398.460	3.047	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCC[C@@H](c3nccn3Cc3cscn3)C2)c1	95509096	PHYXTXPPYFDANP-QGZVFWFLSA-N	377.473	3.279	30	50	GGEA	
C[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1ccc(S(C)(=O)=O)cc1	952962216	BYFDEMCNHAGRNR-OAHLLOKOSA-N	397.496	3.474	30	50	GGEA	
Cc1nnc(/N=C(\O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1	20427233	JKNBIUIRXYGCIG-UHFFFAOYSA-N	383.880	3.045	30	50	GGEA	
O=C1/C(=C/c2ccc(Cl)nc2)SC(=Nn2cnnc2)N1c1ccccc1	252427745	DQMMYIXZHQTDTH-ROQGJMCKSA-N	382.836	3.267	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C=O)[C@@H]3CC[C@@]12C	254821484	QFLMESOQPFFEMD-NGJIECEZSA-N	386.488	3.446	30	50	GGEA	
CCC#CCN1C[C@@H]2CN(Cc3cccnc3N)C[C@]2(CCc2ccccc2)C1	1772812667	NRMKEDBFTFMMMB-NOZRDPDXSA-N	388.559	3.444	30	50	GGEA	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1	4906501	SWNPPFORCSCUQH-IBGZPJMESA-N	381.428	3.310	30	50	GGEA	
N#Cc1cccc(NC(=O)Cn2nc(-c3ccccc3)c3c(c2=O)CCCC3)c1	6767394	GJUWQUOBINDDCF-UHFFFAOYSA-N	384.439	3.299	30	50	GGEA	
Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccncc3)cc2)c1C	100608115	KGCFJXZHRBCKRK-XFXZXTDPSA-N	398.444	3.296	30	50	GGEA	
Cn1ncc(/C(O)=N/[C@H]2CCc3nnc(-c4ccc(F)cc4)n3C2)c1C1CC1	329513164	NSKXQHVQDXICTF-HNNXBMFYSA-N	380.427	3.015	30	50	GGEA	
COC(=O)c1cc(Br)cc2cc(B3OC(C)(C)C(C)(C)O3)cnc12	675050337	AEVTVBLWAWDXGO-UHFFFAOYSA-N	392.058	3.083	30	50	GGEA	
CCc1ccccc1C(=O)N1CCOC2(CCN(c3ncccc3C#N)CC2)C1	952970608	TZISXCWTJXDJBE-UHFFFAOYSA-N	390.487	3.027	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1cccs1	8741422	ZWVDHDZYXWLCMP-QGZVFWFLSA-N	377.425	3.317	30	50	GGEA	
N[C@](C(=O)NCCSC(F)(F)F)(c1cc(F)cc(F)c1)C(F)(F)F	225704378	DWKRMYSXKFMWJX-JTQLQIEISA-N	382.276	3.050	30	50	GGEA	
C=CCOc1ccccc1CN1CCN(Cc2cccc(C)n2)[C@H](CCO)C1	104316858	NWCJYCVDTHHLCZ-JOCHJYFZSA-N	381.520	3.024	30	50	GGEA	
COc1ccc(C(=O)C[n+]2cc(Br)cc(Br)c2)cc1	1595143	HYXCAGONMVVSFR-UHFFFAOYSA-N	386.063	3.391	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCOc2ccc(CO)cc2C1	426471067	VYNVTMVRAODGSH-UHFFFAOYSA-N	377.440	3.107	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@@H]3C[C@@H]3c3ccc(F)cc3)nc2C#N)CC1	1775976412	RGUKVGCBBPREGN-HZPDHXFCSA-N	384.411	3.235	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl	19880437	ILWPYGYKNLKRNJ-GOSISDBHSA-N	384.863	3.480	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccnc3c2CN(C(=O)OC(C)(C)C)CC3)N=N1	2325891584	PJKDWXTZKJCMIZ-UHFFFAOYSA-N	397.479	3.070	30	50	GGEA	
CCNC(=S)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1	2223480	HUMSDXFKBZMCSH-UHFFFAOYSA-N	395.536	3.069	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCCc1ccccc1)C2	14536591	WXTMTKWKVSKLGR-HXUWFJFHSA-N	392.547	3.385	30	50	GGEA	
C=CCCC(=O)N1CCC[C@]2(C1)CN(C(=O)c1ccccc1CC)CC[C@H]2O	1857691546	PRUUJPWBJHVNNM-OFNKIYASSA-N	384.520	3.031	30	50	GGEA	
C=CCNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1	2989651	VFVZLBFXJLVPNE-UHFFFAOYSA-N	378.881	3.222	30	50	GGEA	
O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc([N+](=O)[O-])cc1	4566420	GBTRDPRSWWYCTO-UHFFFAOYSA-N	378.364	3.264	30	50	GGEA	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)N1CCOc2cc(O)ccc2C1	477830539	UNVZXTQZYDTXLX-UHFFFAOYSA-N	390.361	3.367	30	50	GGEA	
C=CCSc1nnc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)s1	5028311	PWHCRXKYIKMOMI-UHFFFAOYSA-N	393.519	3.432	30	50	GGEA	
C#CCCC1(CCNC[C@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N=N1	1875306271	YYAPKVQNBOANKW-GOSISDBHSA-N	385.512	3.320	30	50	GGEA	
Cc1noc([C@H]2C[C@@H](O)CN2C(O)=Nc2ccc3oc(CC(C)(C)C)nc3c2)n1	330360435	XCSWGTHYSMYTPB-UKRRQHHQSA-N	399.451	3.461	30	50	GGEA	
COc1ccccc1N1CCN([C@@H]2CCCN(c3nc(C)ccc3C#N)C2)CC1	72160954	FTMZISWJAHCTSI-HXUWFJFHSA-N	391.519	3.061	30	50	GGEA	
COc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)cc1OC	20259217	QCVOGCQZNAACKF-UHFFFAOYSA-N	396.468	3.435	30	50	GGEA	
N#Cc1cccc(S(=O)(=O)Nc2c(-c3ccc(F)cc3)nc3ncccn23)c1	1875340181	PHHBEGTWSZZDFF-UHFFFAOYSA-N	393.403	3.208	30	50	GGEA	
Cc1cc(NS(=O)(=O)c2ccc(OCCC(C)C)cc2)n2ncc(C#N)c2n1	2325868762	JPXZLPNKNRKLKB-UHFFFAOYSA-N	399.476	3.135	30	50	GGEA	
C#CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC	4977973	HASWXSAZLTZEIT-INIZCTEOSA-N	378.881	3.133	30	50	GGEA	
COc1ccccc1-c1nc(-c2ccccc2)nc(N2CCN(C)CC2)c1C#N	3104905	JAICCECXMYCENQ-UHFFFAOYSA-N	385.471	3.443	30	50	GGEA	
CCn1c2ccccc2c2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc21	36034013	DYGISJAFMXPWIJ-VXLYETTFSA-N	377.364	3.059	30	50	GGEA	
N#Cc1cc(C#N)c(=N)[nH]c1S[C@H]1CCN([C@H]2CCCc3ccccc32)C1=O	367400074	SHRZMPWSVCRZTG-ROUUACIJSA-N	389.484	3.008	30	50	GGEA	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1	494489420	DCWFJQCBWNSOSB-JTZSMWBOSA-N	381.879	3.342	30	50	GGEA	
N#CCCn1ccc(NC(=O)C(=O)N(Cc2ccco2)c2ccc(Cl)cc2)n1	225854538	BDFBOOCUGJDXNU-UHFFFAOYSA-N	397.822	3.215	30	50	GGEA	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C=O)[C@]13O[C@@H]3C[C@@H]2c1ccc(=O)oc1	5350762	LFLJTMIVTFTLOA-RLKKFORUSA-N	398.499	3.437	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)cc1	19885097	JANOVBGUJVVQCM-KRWDZBQOSA-N	388.851	3.463	30	50	GGEA	
Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1-c1ccc(F)cc1	6715996	HIPAUIWJKXCSEU-UHFFFAOYSA-N	381.436	3.452	30	50	GGEA	
Cc1cccc(-c2ccc(/C(O)=N/[C@H]3CCO[C@@H]3c3ccnn3C)c(O)n2)c1	328591102	DCNCNBKDNURPPS-HKUYNNGSSA-N	378.432	3.331	30	50	GGEA	
COc1ccc(Br)c(/C=N/n2c(C)nnc2-n2nc(C)cc2C)c1	2742690	RGEXCUDZNXJFCU-GIJQJNRQSA-N	389.257	3.042	30	50	GGEA	
N#Cc1ccc(N2CCC(C(=O)N[C@@H](C#N)c3ccccc3Cl)CC2)nc1	1875363644	OVUYXOWMMKUGDK-SFHVURJKSA-N	379.851	3.204	30	50	GGEA	
O=C(C[C@@H]1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccccc1	4801982	DVCOILJGYNEYTM-BBJIBYMTSA-N	386.864	3.290	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccncc1	20134938	AHXGKJNQWOHDIL-FQEVSTJZSA-N	393.487	3.310	30	50	GGEA	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1	5617962	HNOJRKXTOVHQJH-QGOAFFKASA-N	375.453	3.239	30	50	GGEA	
COc1ccccc1-c1ccnc(C2CCN(C(=O)[C@]3(C#N)C[C@H]3C)CC2)n1	952893557	UPSYZKXTJSFHHJ-QRQCRPRQSA-N	376.460	3.408	30	50	GGEA	
CN(C(=O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1)CC2)c1ccccc1	328606091	QKZHGYLTPKAQPT-MRXNPFEDSA-N	389.459	3.122	30	50	GGEA	
CC(=O)N(Cc1ccsc1)[C@@H]1CC12CCN(/C(O)=N/C[C@@H]1CCCO1)CC2	328655148	YBMSOGBAJCHMKX-ZWKOTPCHSA-N	391.537	3.044	30	50	GGEA	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(F)cc1	14944780	KDUXLDODBSJBFX-SXGZJXTBSA-N	397.402	3.212	30	50	GGEA	
CN(CC(=O)NC[C@H]1CCCN(Cc2cccc(C#N)c2)C1)Cc1ccccc1	826791918	CLEDMGMLJUDDSU-HSZRJFAPSA-N	390.531	3.018	30	50	GGEA	
O=C(O)COc1ccccc1/C=N/n1c(S)nnc1-c1ccc(Cl)cc1	1478062	KYEWRHUETZADAF-DJKKODMXSA-N	388.836	3.233	30	50	GGEA	
COCc1cc(C)nc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1C#N	1108582	ALJLJRICGLAGOE-UHFFFAOYSA-N	386.433	3.356	30	50	GGEA	
O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1cccc([N+](=O)[O-])c1	2915182	YOVZOJVJGAXJOP-UHFFFAOYSA-N	387.351	3.241	30	50	GGEA	
C#C[C@@H](OC(=O)CCn1cnc2ccccc2c1=O)c1ccc(Cl)cc1F	225858395	SAUVRYMWNIZHIE-GOSISDBHSA-N	384.794	3.497	30	50	GGEA	
N#Cc1cc(-c2cccc(C(=O)N3CCC4(CC3)CNC(=O)O4)c2)ccc1F	426534483	QISGWWODNWDJOT-UHFFFAOYSA-N	379.391	3.079	30	50	GGEA	
N#Cc1ccc(Br)c(CN2CCOC[C@@H]2[C@@H]2CCCC[C@@H]2O)c1	408046500	WXAAAMLKGBSOEG-JQHSSLGASA-N	379.298	3.073	30	50	GGEA	
CC(=O)OCC(=O)[C@]12O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253527911	QZHWBQCNOKNTPO-NHIYIWLDSA-N	386.488	3.398	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1	12970160	FLSQZYADKITIPV-LJQANCHMSA-N	396.443	3.013	30	50	GGEA	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	13551157	QQRMQXIIRFVHRX-FQEVSTJZSA-N	394.471	3.144	30	50	GGEA	
C=CCCC(=O)N1CCC(N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)CC1	15074885	IQCDCMJUMARJCN-OAQYLSRUSA-N	397.563	3.015	30	50	GGEA	
O=C(C#CC1CC1)N1CC[C@H]([C@H]2CCCCN2C(=O)CCc2cccs2)C1	1775989540	OTYLMPFMHVZSQR-AZUAARDMSA-N	384.545	3.324	30	50	GGEA	
C=CCNc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]	4688169	ANZNFZMBYOQGJC-UHFFFAOYSA-N	384.411	3.294	30	50	GGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)c([N+](=O)[O-])c1	20481295	XOGCSFGIOMEZFU-IBGZPJMESA-N	399.447	3.192	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1	13131109	JIAQOFKSCXGVHA-LJQANCHMSA-N	382.435	3.274	30	50	GGEA	
CNC(=O)C[C@H]1S/C(=N/c2ccccc2)N(CC2Cc3ccccc3C2)C1=O	1875259177	CSQQQNJIQIPXMY-RSTPCFTMSA-N	393.512	3.169	30	50	GGEA	
C=CCC1(C(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)CCCCC1	1875313006	LRJOBFZNWOVETF-IRXDYDNUSA-N	380.529	3.247	30	50	GGEA	
O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(F)cc1)c1ccccc1	13161712	ATCXQTITLOTIOF-HNNXBMFYSA-N	381.388	3.460	30	50	GGEA	
O=C(O)c1ccccc1C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)F	3045093	YLIANNFCGRWJMI-UHFFFAOYSA-N	379.203	3.286	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1	13161798	RVSXHSFPESUDDY-IBGZPJMESA-N	381.428	3.228	30	50	GGEA	
N/C(=N\OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Br)c1	4833508	TUORPRJLOMHYSY-UHFFFAOYSA-N	398.600	3.488	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccccn1	17080390	XBARBNAXMNIABW-UHFFFAOYSA-N	393.472	3.460	30	50	GGEA	
CCOC(=O)c1cc(Br)c(I)c(C#N)c1	263622930	CEMQKNYYNRFVOC-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3cccc(F)c3)CC2)cc1	12243988	NCJSUQPDAHNOMZ-UHFFFAOYSA-N	394.490	3.183	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)o1	799023	UOTAPTONPIFLNR-FZKQIMNGSA-N	385.391	3.484	30	50	GGEA	
CN1C[C@]2(CCN(CCC(C#N)(c3ccccc3)c3ccccc3)C2)OC1=O	72158206	GYLOHHXYNKNHDM-QFIPXVFZSA-N	375.472	3.413	30	50	GGEA	
C#CCN1CCN(Cn2cc(Br)c(-c3ccc(Cl)cc3)n2)CC1	125798026	MYQQAAULUIGAGP-UHFFFAOYSA-N	393.716	3.174	30	50	GGEA	
CS(=O)(=O)c1cc(NC(=O)/C=C/c2ccc(OCC#N)cc2)ccc1Cl	170607385	CZTGNQATYQCMLN-RUDMXATFSA-N	390.848	3.298	30	50	GGEA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(N)=S)cc1	2543328	VARAIMDQPBKJPR-WSDLNYQXSA-N	379.441	3.235	30	50	GGEA	
C=CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O	2813965	SGVAWENRQGMMTG-GHXNOFRVSA-N	398.234	3.135	30	50	GGEA	
C=CCc1c(C)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O	9095251	ZFVQGOAIDDQYFP-UHFFFAOYSA-N	378.398	3.152	30	50	GGEA	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1	1390028	PJIIHJMWZLMQMI-UHFFFAOYSA-N	396.299	3.376	30	50	GGEA	
C[C@@](C#N)(NC(=O)CNc1ccn(-c2cccc(C(F)(F)F)c2)n1)C1CC1	181017114	SRIHKOPQABRUFN-KRWDZBQOSA-N	377.370	3.111	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O	784863	LPJQFNGCVGWQRR-UHFFFAOYSA-N	377.469	3.264	30	50	GGEA	
Cc1ccc(S(=O)(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cc1	1217124	LALVPVKFXOQPQH-DJKKODMXSA-N	376.821	3.067	30	50	GGEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC	2889328	HNYJCDBDGNHXFS-FOWTUZBSSA-N	394.452	3.091	30	50	GGEA	
C#Cc1ccc(CN2CCN(Cc3ccccc3OCC)[C@H](CCO)C2)cc1	104525698	VLXGIYMQARPXEQ-HSZRJFAPSA-N	378.516	3.135	30	50	GGEA	
Cc1c(-c2ccc(O)cc2)nc(N)c(C#N)c1-c1ccccc1OCC(=O)O	72153849	JTBSKSSVJWHGGV-UHFFFAOYSA-N	375.384	3.347	30	50	GGEA	
Cc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2cc(C#N)cn2C)C1	95510004	QICGIZSNVKTMAZ-IBGZPJMESA-N	378.520	3.232	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@@H]3C[C@@H]3c3cccc(F)c3)nc2C#N)CC1	1775977635	ZZOSYFNEHDHGGY-HZPDHXFCSA-N	384.411	3.235	30	50	GGEA	
CC[C@@H](Sc1nnc(N)s1)C(=O)Nc1sc2c(c1C#N)CCCC2	2883029	DJQWKIDQRHFFFQ-SNVBAGLBSA-N	379.536	3.442	30	50	GGEA	
O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1ccc(Br)cc1	100476735	UGFQUEUVUMYSST-MDWZMJQESA-N	389.161	3.455	30	50	GGEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c(OC)c1	217790411	LCBKSVANHJOMQS-HNNXBMFYSA-N	396.395	3.242	30	50	GGEA	biogenic
CCOC(=O)C1(C[C@H]2CCCCO2)CCN(C(=O)C#Cc2ccccc2)CC1	11705078	BTEOSNCZZHFBMC-HXUWFJFHSA-N	383.488	3.169	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1	13571126	SETKDIRHRVTFSD-GOSISDBHSA-N	399.516	3.453	30	50	GGEA	
N#Cc1cccc([C@H]2CN(C(=O)c3csc(N4CCCCC4)n3)CCO2)c1	897252979	SJKAMTAFSPETGQ-GOSISDBHSA-N	382.489	3.219	30	50	GGEA	
C=CCOc1ccc(CN2CCC[C@@H](CN3CCN(C)CC3)C2)cc1Cl	952961366	MDWKDOCSIGAXSU-IBGZPJMESA-N	377.960	3.364	30	50	GGEA	
COCCn1cc2c(n1)[C@H](/N=C(/O)N1Cc3ccccc3N(C)C[C@@H]1C)CCC2	329443842	CAXHAZMMSWVRIG-QFBILLFUSA-N	397.523	3.161	30	50	GGEA	
COc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	19762567	UTNYSOCKZWJDOU-UWJYYQICSA-N	397.471	3.385	30	50	GGEA	biogenic
N#Cc1ccc(N2CCC(C(=O)NCc3cc(C(F)(F)F)no3)CC2)c(F)c1	1875276238	NQEVCJZNSXHHKB-UHFFFAOYSA-N	396.344	3.237	30	50	GGEA	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O	2985097	CNCYGOQRIRTBGF-KAMYIIQDSA-N	398.777	3.158	30	50	GGEA	
CC(C)(/N=C(/O)c1cccc(Cl)c1)c1noc([C@H](N)C2CCOCC2)n1	328641635	QQTWXPLGLFJQRF-CQSZACIVSA-N	378.860	3.389	30	50	GGEA	
COc1ccccc1CO/N=C/c1cccn1-c1nccc(N(C)C)c1C#N	20218983	AWDRTUNZSAJGFT-ZVHZXABRSA-N	375.432	3.369	30	50	GGEA	
Cc1ccc(S(=O)(=O)OCC[C@H]2CCN(C(=O)OC(C)(C)C)C(=O)C2)cc1	263624587	RUEXUMOIIUDRPE-OAHLLOKOSA-N	397.493	3.264	30	50	GGEA	
C=CCC(O)(CC=C)CNC1CCN(c2nc(C)c3cc(OC)ccc3n2)CC1	11840976	KSWIQHJKDRERMC-UHFFFAOYSA-N	396.535	3.389	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1	19921438	OSIQZCAEJAENEG-RMKNXTFCSA-N	388.511	3.280	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC(N(C)Cc3nc4ccccc4[nH]3)CC2)N=N1	2325899863	BDOUKWIHSOSPRJ-UHFFFAOYSA-N	392.507	3.341	30	50	GGEA	
Cc1cc(C)nc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)n1	630736	RQYZCRPZIWWTER-UHFFFAOYSA-N	397.486	3.401	30	50	GGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COC)c1	1003014	WZZMXAOQTULYTI-HXUWFJFHSA-N	385.460	3.373	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccnc1	20135438	JWNHXQYPEZMRSY-IBGZPJMESA-N	397.475	3.293	30	50	GGEA	
C[C@H]1Oc2ccc(C3=NN/C(=N/Cc4ccc(F)cc4)SC3)cc2NC1=O	728061900	DQHBRDHVZFRKOW-LLVKDONJSA-N	384.436	3.142	30	50	GGEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCC1C3CC4CC(C3)CC1C4)C2	14747163	SAQUOXDSIDZPRK-WLGSGIEKSA-N	396.579	3.290	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccnc1	20135441	JWNHXQYPEZMRSY-LJQANCHMSA-N	397.475	3.293	30	50	GGEA	
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1	1546066	AAKJLRGGTJKAMG-UHFFFAOYSA-N	393.443	3.405	30	50	GGEA	biogenic,fda
CC(O)=Nc1ncc(S(=O)(=O)N[C@@H]2CCCO[C@@H]2c2ccc(C)cc2)s1	329302493	WLIWYXYHDIZHBE-GDBMZVCRSA-N	395.506	3.258	30	50	GGEA	
COc1cccc(C2(C/N=C(/O)N3CCO[C@]4(CCCOC4)C3)CCCC2)c1	329410815	DBBCILBXAKPUMB-JOCHJYFZSA-N	388.508	3.302	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc(N3N=C(C(F)(F)F)CC3=O)cc2)N=N1	2325887319	GDQOXTQMUUPVNM-UHFFFAOYSA-N	391.353	3.037	30	50	GGEA	
CCCCNC(=O)[C@@H](C#N)C(=O)[C@H](C)Cc1ccc(F)c(Br)c1	132701391	JOZWGFITHOYPDP-YPMHNXCESA-N	383.261	3.392	30	50	GGEA	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)C(=O)NC1=S	1153443	KSOXRBREZHUFRQ-CPNJWEJPSA-N	392.480	3.387	30	50	GGEA	
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(F)cc3)c2c1C#N	2402377	VSKLTZJWJBADNP-KRWDZBQOSA-N	390.418	3.046	30	50	GGEA	
Cc1nn(C)c(C)c1/C(O)=N/C1(/C(O)=N/C[C@@H]2CCO[C@H](C)C2)CCCC1	329111822	KGQOCSHAEADASG-CZUORRHYSA-N	376.501	3.426	30	50	GGEA	
N#Cc1cccc(N2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)n1	95502626	GMJSWFSTDOEQHO-UHFFFAOYSA-N	376.460	3.237	30	50	GGEA	
Cc1ccccc1C(=O)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1	1155801	QPUNWXQABDKZMB-UHFFFAOYSA-N	394.858	3.282	30	50	GGEA	
C[C@@H](CC1C[C@@H]2CC[C@H](C1)N2)NC(=O)Cc1ccc(Br)c(C#N)c1	2325787754	VBBMEMAGPYFEQH-IICXIOTHSA-N	390.325	3.289	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCc3c(ncn3CCc3ccccc3)C2)N=N1	2325892430	NDDMSYSFTNGPOT-UHFFFAOYSA-N	375.476	3.366	30	50	GGEA	
C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(CC)cc2c1=O	1114929	RATNQRPERKCJLO-UHFFFAOYSA-N	389.502	3.208	30	50	GGEA	
CC1(C)Cc2ccccc2C2=NN[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N21	3668093	VISLAHYTTBTJPT-HNNXBMFYSA-N	385.283	3.067	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCN(CCc3ccccc3)C2)cc1	12301898	JUOUJINCXCCZCX-HSZRJFAPSA-N	390.527	3.246	30	50	GGEA	
N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccco2)CC1	6698108	IHJDIFPQYPITRL-UHFFFAOYSA-N	382.807	3.422	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1	5059675	RPSQFHYDJMSLGI-NSHDSACASA-N	393.237	3.089	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1ccccc1)C2	14754643	DNVILYRTALEYDP-IBGZPJMESA-N	378.520	3.342	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)cc1	8996238	MDCXLTQNSNBQQH-GOSISDBHSA-N	385.416	3.211	30	50	GGEA	
CC(C)c1csc([C@H](C#N)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n1	177752668	LIWOQQUIMNMINF-XTBFLFJDSA-N	392.550	3.169	30	50	GGEA	
COc1cccc(N2CCN(C(=O)NCc3ccc(C#N)cc3)CC2(C)C)c1	534581172	WCGLFWNMNXDFNS-UHFFFAOYSA-N	378.476	3.377	30	50	GGEA	
COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3oc(C)nc3C#N)CC2)cc1	170607882	LUNDXJQVPGRXDM-HXUWFJFHSA-N	394.475	3.443	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(O)c(OC)c1	19833599	XEKZRWYDHDEQER-UHFFFAOYSA-N	399.443	3.094	30	50	GGEA	
CN(C)S(=O)(=O)c1csc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1	6680225	HJKYSDMDCIKFOV-UHFFFAOYSA-N	395.531	3.063	30	50	GGEA	
O=S1(=O)OC(F)(F)[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100210166	SIWFNBUDPFBKPU-BYPYZUCNSA-N	380.106	3.073	30	50	GGEA	
COc1cccc2c1OC[C@H](NC(=O)CC1=C(c3ccccc3)CCC1=O)C2	824801388	RPJOBGAEDBIAGE-QGZVFWFLSA-N	377.440	3.322	30	50	GGEA	
COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@@H]1CCCO1	4150112	BEATVPNQNPHFCV-JXFKEZNVSA-N	393.439	3.453	30	50	GGEA	
N#Cc1cc2c(=O)n(C[C@H](c3ccccc3)N3CCCCCC3)ccc2[nH]c1=O	67804342	ZGJIRIRVJVWSQZ-OAQYLSRUSA-N	388.471	3.179	30	50	GGEA	
Cc1cc(Br)ccc1NC(=O)CCNc1nnc(C)c(C)c1C#N	301158837	GRGMATOEAMTHEV-UHFFFAOYSA-N	388.269	3.477	30	50	GGEA	
N#CCCC[C@H](N)C(=O)N1CCC(c2nccc(-c3ccc(F)cc3)n2)CC1	952893042	FFGSPJTVPRWMNB-SFHVURJKSA-N	381.455	3.010	30	50	GGEA	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O	947415	HKMPRWLFHPGLCQ-NEPJUHHUSA-N	393.468	3.368	30	50	GGEA	
CCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)[C@@H](C(=O)OC)C1=O	100319315	FYTFJEFNDXTNGZ-QGZVFWFLSA-N	388.420	3.418	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC[C@@H](OCc3cccnc3)C2)c1	65366017	FISBFVRTLMNDRA-OAQYLSRUSA-N	378.472	3.025	30	50	GGEA	
CO[C@]1(C)CCCN(C(O)=Nc2cc(S(=O)(=O)N(C)C(C)C)ccc2C)C1	330979605	JCOKUOZBMLTLFU-LJQANCHMSA-N	397.541	3.070	30	50	GGEA	
C=CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(C)c(C(=O)OCC)s1	13961263	VEPFQFMDQQDJBU-UHFFFAOYSA-N	375.406	3.369	30	50	GGEA	
COc1ccc(OC)c([C@H]2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)c1	952970506	AOEWGAABTSFGFV-HNNXBMFYSA-N	383.444	3.049	30	50	GGEA	
c1ccc(Nc2nc(N/N=C3\CN4CCC3CC4)nc(N3CCCCC3)n2)cc1	95080037	ZAPISBYVBGLUBW-NLRVBDNBSA-N	392.511	3.099	30	50	GGEA	in-vitro
O=C1C=C/C(=N\S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc21	5021034	SIBYOCKRELNXJC-NBVRZTHBSA-N	376.777	3.179	30	50	GGEA	
Cn1ccnc1[C@H](O)[C@H]1CCCN(c2c(C#N)cnc3c(Cl)cccc23)C1	825854754	JFBWSTPMRJBTHO-ORAYPTAESA-N	381.867	3.443	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	257345161	WKQCPUMQBMFPLC-LLZVHFHVSA-N	388.504	3.238	30	50	GGEA	
N#CC1(c2ccccc2)CCN(C(=O)NCCc2noc(C3CCC3)n2)CC1	670454872	UAWTWPQQYJQOCF-UHFFFAOYSA-N	379.464	3.147	30	50	GGEA	
CC[C@@H](Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2	18094191	ZWEWXSYMOXEWEX-CYBMUJFWSA-N	388.518	3.400	30	50	GGEA	
N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(Cl)cn2)[nH]c1=O	9833457	XQFPABHMBDKEMU-UHFFFAOYSA-N	397.847	3.088	30	50	GGEA	
COc1ccc([C@@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2C[C@H]2CCCO2)cc1	252513367	YZFJZSXYANGXAU-NJYVYQBISA-N	378.428	3.077	30	50	GGEA	
CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OC(F)F	4716246	YITUXBUVQMUOHH-MRXNPFEDSA-N	376.363	3.300	30	50	GGEA	
O=C(C#CC1CC1)N1CC[C@@H]([C@@H]2CCCCN2C(=O)CCc2cccs2)C1	1775989542	OTYLMPFMHVZSQR-QUCCMNQESA-N	384.545	3.324	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3n2)C1	2100483516	AYABSZSPAMTDFR-MRXNPFEDSA-N	390.443	3.374	30	50	GGEA	
COc1ccccc1[C@@H]1NC(=O)C(O)=C1C(=O)c1ccc(Br)cc1	18059656	KOGMYONDNVSRMM-HNNXBMFYSA-N	388.217	3.324	30	50	GGEA	
Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1	1072340	KFKJAQOIISKSOO-UHFFFAOYSA-N	375.388	3.466	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2c(C3CC3)n(C)n(-c3ccccc3)c2=O)N=N1	2325892802	FWERERQQEINNGP-UHFFFAOYSA-N	377.448	3.348	30	50	GGEA	
C[C@H](C(=O)O/N=C(\N)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	4985962	QPWPTHLQTCAXMZ-JTQLQIEISA-N	392.209	3.325	30	50	GGEA	
C#C[C@H](CC)Oc1ccc(COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1	225690201	FNHMFMRFDRNJRD-GOSISDBHSA-N	392.455	3.330	30	50	GGEA	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1	1390032	RXPMTFDQXCDLMN-UHFFFAOYSA-N	396.299	3.376	30	50	GGEA	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N=C(O)N1CCC[C@@H]1C1CCCC1	329135851	GOLYFPYAYCTWSL-DLBZAZTESA-N	394.541	3.060	30	50	GGEA	
CN(CCc1ccccc1)C1(C(=O)N2CCC[C@@H](C#N)C2)Cc2ccccc2C1	72128890	OWRAAFRBRSPBJQ-NRFANRHFSA-N	387.527	3.461	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1F	19214419	IQJWAUJKOAJNPQ-QGZVFWFLSA-N	388.464	3.336	30	50	GGEA	
CCc1nc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N	5239024	OAGSVPOHBPNWEA-JTQLQIEISA-N	376.869	3.285	30	50	GGEA	
C[C@]12CC[C@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C=O)C1=CC[C@H]2c1ccc(=O)oc1	253499010	GINUJYZEMXGGKW-UBEBIITCSA-N	398.499	3.341	30	50	GGEA	biogenic
C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1	1156148	YQECQPXFLFWMOS-UHFFFAOYSA-N	381.417	3.409	30	50	GGEA	
CCN1CCC[C@@H](CN(C)/C(O)=N/Cc2ccsc2)[C@@H]1c1cnn(C)c1	328632422	RTZAPSFXACAXCE-FUHWJXTLSA-N	375.542	3.301	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)cc1OC	4915810	NPCPCLNEDJZBPD-NVXWUHKLSA-N	393.439	3.414	30	50	GGEA	
CN1C[C@@]2(CCN(CCC(C#N)(c3ccccc3)c3ccccc3)C2)OC1=O	72158205	GYLOHHXYNKNHDM-JOCHJYFZSA-N	375.472	3.413	30	50	GGEA	
COc1cc2c(cc1OC)C1(CCN(c3nc(C)ccc3C#N)CC1)OCC2	1704325757	MWANFJAHGUYGIJ-UHFFFAOYSA-N	379.460	3.347	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl	19880434	ILWPYGYKNLKRNJ-SFHVURJKSA-N	384.863	3.480	30	50	GGEA	
CC/N=C(/NCCc1ccccc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O	5034718	LXWJXYULYOIJGX-GOSISDBHSA-N	381.501	3.260	30	50	GGEA	
C=CC[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)[C@@H](C)CC(=C)CO	216541322	MRVRYAYTRRWSIA-JUZZZCAGSA-N	395.565	3.120	30	50	GGEA	
CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)c3ccccc3)c2)OC1(C)C	204165761	NAJYFCBYMMVHGJ-UHFFFAOYSA-N	393.701	3.440	30	50	GGEA	
COCCCn1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1ccc(OC)c(F)c1	328607743	WWTKQVYZWUDZIY-KXBFYZLASA-N	391.443	3.302	30	50	GGEA	
CN1CCO[C@H]2CCN(C(O)=Nc3cccc(-c4ccc5c(c4)CCO5)c3)C[C@@H]21	329011014	DOTXQIHLCLZCLN-UNMCSNQZSA-N	393.487	3.239	30	50	GGEA	
CCCn1cc(-c2cc(-c3ccccc3OCCO)c(C#N)c(N)n2)c(C)n1	71416072	JVSSEWORZYYEKC-UHFFFAOYSA-N	377.448	3.156	30	50	GGEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1	17079807	NTFIDZRYJAJSIT-JAIQZWGSSA-N	390.852	3.051	30	50	GGEA	
C#CCOc1cc(C(=O)N2CCC3(CC2)OCCc2ccsc23)ccc1OC	1704344889	PWRCQQXDWVVZAX-UHFFFAOYSA-N	397.496	3.473	30	50	GGEA	
C=C(C)CNC(=O)[C@@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1	11879460	GBFSMBWVGVPCJV-QGZVFWFLSA-N	382.508	3.201	30	50	GGEA	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1	19809168	DTZUDMFELLMWOT-HXUWFJFHSA-N	394.471	3.225	30	50	GGEA	
C=CCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCC)cc2)c(O)c2ccccc21	100534688	WEXHSJCHXHLDMA-UHFFFAOYSA-N	392.411	3.322	30	50	GGEA	
N#Cc1ccc(O[C@H]2CCN(C(=O)Nc3cnc(-c4ccccc4)nc3)C2)nc1	368029482	OVQKZMOMGHHHTE-SFHVURJKSA-N	386.415	3.095	30	50	GGEA	
CN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)C[C@H](c2ccccc2)C1=O	91574170	VTCQGSLMXYHJIK-OAQYLSRUSA-N	376.504	3.125	30	50	GGEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	12406137	XMEFFDOBQFGVAR-SFHVURJKSA-N	380.444	3.413	30	50	GGEA	
C#CCCC1(CCNC(=O)COc2ccc3c(C)c(C)c(=O)oc3c2C)N=N1	1875381678	CYZLXMLODRBOBY-UHFFFAOYSA-N	381.432	3.179	30	50	GGEA	
COc1ccc([C@@H]2c3c(C)nc(S)c(C#N)c3C[C@@](C)(O)[C@@H]2C(C)=O)cc1	1857795495	IJHJALBLSBJYGX-SFHLNBCPSA-N	382.485	3.203	30	50	GGEA	
N#Cc1ccc(NC(=O)N2CCOC[C@@H]2c2nc(-c3cccs3)no2)cc1	225837276	VTGQYZPNYNJYPZ-CQSZACIVSA-N	381.417	3.275	30	50	GGEA	
C[C@H]1CCc2cc(C#N)c(N3CCc4[nH]nc(C5CCN(C)CC5)c4C3)nc2C1	1875396817	CYHXLMNGDPQYRU-HNNXBMFYSA-N	390.535	3.173	30	50	GGEA	
CN1CCOc2cc(N=C(O)[C@@H]3CC(=O)N(c4ccc(F)cc4F)C3)ccc21	328591325	BDCOYGGFTVPAIG-GFCCVEGCSA-N	387.386	3.435	30	50	GGEA	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	239310477	IMBNODXFFYNNFQ-BEFAXECRSA-N	377.444	3.494	30	50	GGEA	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCc1ccc2c(c1)OCO2	252694999	SUPCUEQUOHUVAQ-NQPGYQJRSA-N	399.487	3.032	30	50	GGEA	biogenic
C=CCC1(OCc2ccccc2)CCN(C(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)CC1	1704326620	JTISATQQYUYLLU-QHAWAJNXSA-N	387.520	3.317	30	50	GGEA	
CC(=O)O[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	254499033	JPBGWEMFLWGZNK-WSWZUSLFSA-N	390.520	3.029	30	50	GGEA	
COc1ccc(N2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1	1111419	DFPGSFXCVWEFHM-ZDUSSCGKSA-N	395.484	3.499	30	50	GGEA	
C[C@@](C#N)(NC(=O)CN(Cc1ccccc1)C[C@@H](O)c1ccsc1)C1CC1	229874181	DXYZCBVSFQNDGQ-CTNGQTDRSA-N	383.517	3.092	30	50	GGEA	
C[C@@]12CC[C@@H]3C[C@]1(C#N)N(C(=O)c1ccc(I)o1)C[C@]32C	239377473	NZDNVISCKUUNQK-HGGPSHQYSA-N	396.228	3.429	30	50	GGEA	
C=CCCC(=O)NC[C@@H]1Cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2O1	14879550	KQSXFXJVHLVYJF-KRWDZBQOSA-N	385.485	3.143	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC	628752	CEGQAJJQEYUQHD-SFHVURJKSA-N	385.460	3.481	30	50	GGEA	
CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SC)SC2=O)c1[N+](=O)[O-]	2878489	VABFQWXVKLNBOI-YFHOEESVSA-N	382.419	3.252	30	50	GGEA	
CN1CCO[C@H]2CCN(C(O)=Nc3ccc4oc(CC(C)(C)C)nc4c3)C[C@@H]21	329038055	RWFDOYGVMXWJCI-WMZOPIPTSA-N	386.496	3.367	30	50	GGEA	
N#Cc1ccccc1NC(=O)CCN1CCC(O)(c2c(F)cccc2F)CC1	186482223	NLXNOIFXZLYJEH-UHFFFAOYSA-N	385.414	3.149	30	50	GGEA	
CCOc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1	18100117	FGEZFZOUGDUCEK-QGZVFWFLSA-N	399.472	3.342	30	50	GGEA	
Cc1ccc(C(=O)N2CCC([C@@H]3OCC[C@H]3Nc3cc(C#N)ccn3)CC2)cc1	888103282	BQRQXTUVJVWOTO-IRLDBZIGSA-N	390.487	3.384	30	50	GGEA	
COc1cc(-c2nnc(S)n2/N=C/C=C/c2ccco2)cc(OC)c1OC	5795157	KUQCTFUMFJUOMT-LKIKGXGASA-N	386.433	3.400	30	50	GGEA	
COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1O	2325739309	FMFBAUKBWLFFHG-UHFFFAOYSA-N	385.489	3.283	30	50	GGEA	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(C#CC2(O)CCCCC2)cc1	22109403	RNTKAAYJYBZDKR-UHFFFAOYSA-N	377.440	3.392	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@@]3(CCC(=O)N(Cc4cccnc4)C3)C2)n1	72411816	ASPIOJGSNIIWON-HSZRJFAPSA-N	389.503	3.374	30	50	GGEA	
COC(=O)c1sc2ncc(/C=C/C(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2c1C	170620906	TXSQZJQVPHMXID-ZZXKWVIFSA-N	393.424	3.457	30	50	GGEA	
N#Cc1cc2c(nc1N1C[C@H](O)[C@H](Cc3ccnc4ccccc34)C1)CCCC2	1704337630	BVGLRZMBRGHASI-XXBNENTESA-N	384.483	3.420	30	50	GGEA	
C=CCN(CC=C)C(=O)c1cn(C2CCCC2)cc(C(=O)NCC(C)C)c1=O	14882490	HGYXKAWVROTXFT-UHFFFAOYSA-N	385.508	3.163	30	50	GGEA	
N#Cc1ccc(N2CCC[C@H](CNC(=O)c3cnc4c(F)cccc4c3)C2)cn1	1875338746	KJNARRNMMKMPPX-OAHLLOKOSA-N	389.434	3.287	30	50	GGEA	
C=CCn1c(SCC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O	907748	XPLIJLYVNMBJSO-UHFFFAOYSA-N	389.502	3.262	30	50	GGEA	
COc1cccc(N(C(C)=O)C2=C(N3CCCC3)C(=O)c3ccccc3C2=O)c1	4281645	QFZUDYQQHNIWOZ-UHFFFAOYSA-N	390.439	3.435	30	50	GGEA	
C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC2CCCCC2)n1CCOC	55255747	KMRNYUQPXJIFED-UHFFFAOYSA-N	397.585	3.282	30	50	GGEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2)C1	67847141	UUCLWFPLBZOQKA-MRXNPFEDSA-N	387.443	3.377	30	50	GGEA	
C[C@@H]1CN(Cc2ccccc2)C[C@H]1/N=C(/O)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	329563430	RZMMRCQKFMGUDZ-VYWZJKGBSA-N	383.536	3.094	30	50	GGEA	
C=C(C)CN(CC)[C@H]1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1	14542922	XMRLHSAKBJADKA-IBGZPJMESA-N	380.536	3.148	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4cc(O)nc5c4CCCC5)C[C@@H]2C3)OC1(C)C	1875368233	AFMXYEWICAXNEX-RCDICMHDSA-N	398.312	3.364	30	50	GGEA	
COc1cc([C@@H]2C(C(C)=O)=C(c3ccccc3)N=C3SCC(=O)N32)ccc1O	4870071	BZRYVTJPBAPDQS-HXUWFJFHSA-N	394.452	3.387	30	50	GGEA	
N#Cc1ccc(N2CC[C@@H](N3CCO[C@@H](c4ccc(Cl)cc4)C3)C2=O)cc1	249683422	IIHXAETVUFPISU-WOJBJXKFSA-N	381.863	3.390	30	50	GGEA	
COC(=O)c1cccc(CS(=O)(=O)NC2(C#N)CCC(C(C)(C)C)CC2)c1	170597449	HYQXNDKZNPGKGN-UHFFFAOYSA-N	392.521	3.391	30	50	GGEA	
N#Cc1ccsc1C(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1	170724619	KODXPUXDXBSXQI-UHFFFAOYSA-N	391.456	3.266	30	50	GGEA	
CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1	14163155	LRFKWQGGENFBFO-LJQANCHMSA-N	387.457	3.321	30	50	GGEA	in-vitro
CNC(=O)C[C@@H]1S/C(=N/c2ccc3ccccc3c2)N(C[C@H](C)COC)C1=O	1875256364	WSMVPNFBECNYMO-YACQCHSOSA-N	399.516	3.190	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCOc3c(Cl)cc(C(=O)O)cc3C2)N=N1	2325900842	LBEUHQUNNWGGPB-UHFFFAOYSA-N	375.812	3.115	30	50	GGEA	
Oc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1	4677010	YGRUJSFQNBARLB-PXLXIMEGSA-N	396.495	3.314	30	50	GGEA	
CC[C@@H](CO)N(Cc1ccc(C)s1)C(=O)c1ccc(C#CC(C)(C)O)o1	55310232	LIEDSIIQMKVACF-HNNXBMFYSA-N	375.490	3.185	30	50	GGEA	
COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC	22170656	PUDNGGXUGFLNLA-UHFFFAOYSA-N	397.519	3.481	30	50	GGEA	
CC1(C)CC(N/C(O)=N/[C@H]2CCc3nc(C(C)(C)C)cn3C2)CC(C)(C)N1	329274591	KNUHEYOUPXXRDP-AWEZNQCLSA-N	375.561	3.308	30	50	GGEA	
CCCn1ncc(-c2cc(-c3ccc(OCCO)cc3)c(C#N)c(N)n2)c1C	71439452	IPZDCQOHTFNVDN-UHFFFAOYSA-N	377.448	3.156	30	50	GGEA	
N#Cc1ccc(Cn2cnc(NS(=O)(=O)c3cccc4ccccc34)n2)cc1	176587008	SPDIZZPNEBEYQS-UHFFFAOYSA-N	389.440	3.152	30	50	GGEA	
C=C(C)C(C)(C)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1	95360700	QPQPHXCJFNENGP-IOMROCGXSA-N	382.504	3.406	30	50	GGEA	
N#Cc1ccc(N2CCC[C@H]2C(=O)N2CC(c3ncnc4ccccc34)C2)cc1	1875308571	LRXNPRQPUDJMNT-NRFANRHFSA-N	383.455	3.096	30	50	GGEA	
CCOC(=O)[C@@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C	1775955492	YUEORGBVEPXKIY-AWEZNQCLSA-N	381.278	3.117	30	50	GGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])o1	8973453	IRHHSNUCBXCDDE-MRXNPFEDSA-N	380.356	3.319	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccco1	20119928	NZRZOIGCOUYMBN-SFHVURJKSA-N	386.448	3.491	30	50	GGEA	
Cc1cc(F)ccc1C1CCN(/C(O)=N/C[C@@H]2CCCCS2(=O)=O)CC1	330215333	MITUTWMEUVJOIR-KRWDZBQOSA-N	382.501	3.195	30	50	GGEA	
CCCCNC(=O)[C@@H](C#N)C(=O)[C@@H](C)Cc1ccc(F)c(Br)c1	132701014	JOZWGFITHOYPDP-AAEUAGOBSA-N	383.261	3.392	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1	20219283	NLJORJXAWLJIAW-KRWDZBQOSA-N	385.489	3.063	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1	95170308	RJTSCLVFUNJHSD-IBGZPJMESA-N	391.427	3.453	30	50	GGEA	
C=CCn1ncc(CN2CCC(CNC(=O)c3ccncc3Cl)CC2)c1C	820505342	QTXSHRBVBWLQBL-UHFFFAOYSA-N	387.915	3.068	30	50	GGEA	
COCCN(Cc1c[nH]c(C#N)c1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1	95505931	CCHUOAJFIBHHOX-IBGZPJMESA-N	392.547	3.214	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)N=N1	2325892322	JASKYXXIAUWLTA-OKILXGFUSA-N	375.498	3.047	30	50	GGEA	
C=CCNC(=O)CSc1nc(C(F)(F)F)cc(-c2cnn(C)c2C)c1C#N	6275655	YNHYDXAZHHXYOZ-UHFFFAOYSA-N	395.410	3.075	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@H](CNC(=O)c3sc(C)nc3C)C2)n1	952991455	POHHZRIEXRLWKT-MRXNPFEDSA-N	383.521	3.290	30	50	GGEA	
C=CCc1cc(C(=O)Nc2cc(NC(=O)CN(C)C)ccc2C)ccc1OC	952961389	WMPCYGAECXIRID-UHFFFAOYSA-N	381.476	3.485	30	50	GGEA	
CN(C)[C@@H]1CCCC[C@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1	1776007636	QNTQSHRKRHQUMN-IAGOWNOFSA-N	379.354	3.127	30	50	GGEA	
N#Cc1c(N)nc2c(c1-c1ccc(C(F)(F)F)cc1)c(=O)nc1sccn12	19874739	LJBCWAVKWHMFHP-UHFFFAOYSA-N	387.346	3.444	30	50	GGEA	
COC(=O)c1sc(B2OC(C)(C)C(C)(C)O2)cc1NC(=O)OC(C)(C)C	170017054	SFKHNVGOVMVCPU-UHFFFAOYSA-N	383.275	3.181	30	50	GGEA	
O=S(=O)(CCC1CCOCC1)N1CCC(/N=C(/O)CC2CCCC2)CC1	330290075	FLPXIFSRSAQOIZ-UHFFFAOYSA-N	386.558	3.134	30	50	GGEA	
N#Cc1ccc(NC(=O)CN2CCO[C@@]3(CCc4ccccc43)C2)cc1Cl	159119112	PKSUXOUUTSBRPB-NRFANRHFSA-N	381.863	3.324	30	50	GGEA	
CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3cc(C)cc(C)c3C#N)ccc21	1062158	ABWJGLLMSODQQU-UHFFFAOYSA-N	398.488	3.132	30	50	GGEA	
NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1	2550058	GMGJZIMENMRIKX-CAOOACKPSA-N	395.238	3.317	30	50	GGEA	
CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(Cc1cc(C#N)n(C)c1C)CC2	426550721	ZUDAVPJCVNWXGX-RZUBCFFCSA-N	380.492	3.191	30	50	GGEA	
C(=N/N=C(/c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1cccc2ccccc12	96430098	YROMXNJLSTWOSP-MUSIHDLKSA-N	395.510	3.469	30	50	GGEA	
C=CCN1C(=O)/C(=C\C=C2\Sc3ccccc3N2CC(=O)O)SC1=S	5517546	VHQVPCITHPUZCD-FNCQTZNRSA-N	390.511	3.455	30	50	GGEA	
O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1	4551261	UMVQUYUBUNAPGM-XSFVSMFZSA-N	381.440	3.031	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4cc(F)cc5nccnc45)C[C@@H]2C3)OC1(C)C	1776003032	RKKXKUMAHPFDCU-ZSEKCTLFSA-N	397.259	3.467	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1cccc(Cl)c1Cl	13519332	PKIQZFCTUFXIAH-HNXYLICVSA-N	382.243	3.249	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	257345163	WKQCPUMQBMFPLC-XCMMUJMZSA-N	388.504	3.238	30	50	GGEA	
CCOc1ccc(C[C@@H]2S/C(=N\N=C/c3ccc(N(C)C)cc3)NC2=O)cc1	19774997	BCBBFXHPTFDVOM-MAGMUUGSSA-N	396.516	3.316	30	50	GGEA	
C=CCCC1(C(=O)N[C@H]2CC[C@H](NC(=O)c3c(Cl)cnn3CC)CC2)CC1	1775986866	MMANQUHZCJRQEZ-SHTZXODSSA-N	392.931	3.460	30	50	GGEA	
CN1CCOc2cc(N=C(O)[C@H]3CC(=O)N(c4ccc(F)cc4F)C3)ccc21	328591326	BDCOYGGFTVPAIG-LBPRGKRZSA-N	387.386	3.435	30	50	GGEA	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OC(C)C)c1	225436010	RSNUGYUYTARSKV-HKIQXEBWSA-N	382.460	3.402	30	50	GGEA	
N#C[C@]1(NC(=O)c2cnn(-c3ccncc3)c2C(F)F)CCc2ccccc2C1	377519654	ONRQJFWBGJUDAV-NRFANRHFSA-N	393.397	3.386	30	50	GGEA	
CC1(C)OB([C@@H]2CCN(C(=O)N[C@@H](C3CCOCC3)C3CC3)C2)OC1(C)C	1776007516	JDOFALLUGNOPHP-IAGOWNOFSA-N	378.322	3.069	30	50	GGEA	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(F)cc1	95349898	WJAPKTHDYIRESG-BFTVFPACSA-N	384.436	3.139	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC(CNC(=O)COc3ccc(F)cc3)CC2)n1	952861042	BRLLOJXYLAULEJ-UHFFFAOYSA-N	396.466	3.121	30	50	GGEA	
C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1	4471994	YXUDGZDQOBSXJD-BOPFTXTBSA-N	394.814	3.327	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)cc1	19885099	JANOVBGUJVVQCM-QGZVFWFLSA-N	388.851	3.463	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc(OCc3cscn3)c(OC)c2)N=N1	2325891107	QYQIXWIXOKQCNW-UHFFFAOYSA-N	384.461	3.426	30	50	GGEA	
Cc1c(C#N)c(-c2ccc(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)cc2)nc2ccccc12	2356156784	QTFFDEKGEKTWFA-LAUBAEHRSA-N	396.450	3.042	30	50	GGEA	
C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc(-c3ccc(C#N)cc3)n2)C1	19110927	QIGJIKNFCOWDQV-UHFFFAOYSA-N	385.427	3.440	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)o1	799024	UOTAPTONPIFLNR-UGSOOPFHSA-N	385.391	3.484	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	19939093	OYFWGOIDQWOLAW-SFHVURJKSA-N	384.863	3.480	30	50	GGEA	
Cc1cc2c(cc1Br)NC(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1	4577580	OFRJASKCNCQNPI-UHFFFAOYSA-N	375.182	3.434	30	50	GGEA	
N#Cc1cccc(CN2CCC(N=c3cc[nH]c(-c4ccc(F)cn4)n3)CC2)c1	2325798425	ACCWBWARFYEQFN-UHFFFAOYSA-N	388.450	3.048	30	50	GGEA	
Cc1csc(NC2CCN(C(O)=Nc3nc4c(s3)COCC4)CC2)n1	329927282	LMOHASSGKSGURE-UHFFFAOYSA-N	379.511	3.103	30	50	GGEA	
N#Cc1ccc(Cn2cnc(NC(=O)c3cccc(Br)c3)n2)cc1	178005690	VREWRHPBYJSCSS-UHFFFAOYSA-N	382.221	3.213	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1)c1ccc(F)cc1	95395311	NVTUOFNBUKNDSK-SFHVURJKSA-N	395.390	3.284	30	50	GGEA	
CCOC(=O)c1c(I)cc(Br)cc1C#N	263624625	SBUXYGXIMPAXNV-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CNC(=O)c1ccc([C@H]2CCCCN2CC(O)=Nc2ccc(Cl)cn2)n1C	328623188	BRSFQRHDVYGCGY-OAHLLOKOSA-N	389.887	3.248	30	50	GGEA	
CCN1CC2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2)OC1=O	77470690	GYIOWWVXNRWQTN-UHFFFAOYSA-N	382.460	3.027	30	50	GGEA	
Cc1c(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)cc(C#N)n1C	1775982939	VOKSSYLTFQTHIO-UHFFFAOYSA-N	393.516	3.163	30	50	GGEA	
CCOc1ccc(/N=C2\N=C(O)C[C@@H](C(=O)Nc3ccc(OCC)cc3)N2)cc1	16996474	MUZKWLGICAKXDR-SFHVURJKSA-N	396.447	3.429	30	50	GGEA	
Cc1ccc(S(=O)(=O)n2ccc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)cc1	169811031	NWZDMUHNEUWEJD-UHFFFAOYSA-N	397.305	3.486	30	50	GGEA	
N#CCCC1(CCc2cn(Cc3csc(-c4ccoc4)n3)nn2)OCCO1	2325772676	OCWDXJHFFHSFGA-UHFFFAOYSA-N	385.449	3.022	30	50	GGEA	
C=CCOc1ccc(Br)cc1/C=C1\N=C(S)N(C(C)=O)C1=O	4844542	SXNKSINMPVIEDY-WQLSENKSSA-N	381.251	3.029	30	50	GGEA	
C=CCCS(=O)(=O)N1CCC(c2nccc(-c3ccccc3OC)n2)CC1	1327600336	YCMMJGTVMCVTKM-UHFFFAOYSA-N	387.505	3.238	30	50	GGEA	
C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	253485416	OKURGHZJDGLSIP-NKALOTHLSA-N	386.444	3.307	30	50	GGEA	biogenic
CC(=O)O[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	254499034	JPBGWEMFLWGZNK-XKMUXQCMSA-N	390.520	3.029	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC(OCc3ccccn3)CC2)c1	952980172	FTFDILMLTKSOJZ-UHFFFAOYSA-N	378.472	3.025	30	50	GGEA	
CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc([N+](=O)[O-])c2)cc1	5059424	OHGWCVXXSSYFTJ-YOPNLDQXSA-N	398.444	3.459	30	50	GGEA	
CNC(=O)c1ccc([C@H]2CCCCN2C/C(O)=N/C2(C#N)CCCCC2)n1C	328624499	CKNIGYXYGZELGA-QGZVFWFLSA-N	385.512	3.095	30	50	GGEA	
COc1cccc(CC[C@H]2CCCN(C(=O)c3cc(C#N)c(O)nc3C)C2)c1	71760111	BYYWFECOEPWMRH-QGZVFWFLSA-N	379.460	3.461	30	50	GGEA	
Cc1cc(NC(=O)NC2CCN(c3nccs3)CC2)c(C#N)cc1N(C)C	331990049	WBMXRXMVMSTIJW-UHFFFAOYSA-N	384.509	3.180	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H]2CCc3ncccc3C2(OCC)OCC)N=N1	2325892975	XZAFRFMUGPORBC-SFHVURJKSA-N	384.480	3.094	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc([N+](=O)[O-])c1	1103988	YCECQZYWHGLGIW-KRWDZBQOSA-N	376.368	3.336	30	50	GGEA	
N#Cc1ccc(NC[C@H]2CC[C@H](NC(=O)[C@H]3Cc4cc(F)ccc4O3)CC2)cn1	1875340607	KEBNNQYQAFPUHY-SOIKWTOOSA-N	394.450	3.183	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC(C(=O)N2CCCC2)CC1	77301724	WADDFHAJVMDQDX-UHFFFAOYSA-N	380.488	3.054	30	50	GGEA	
N#CC1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	253387499	PGTLFXAZVUYTGB-STEAMIEHSA-N	377.360	3.104	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@H](c3nc(C)c(C(=O)OCC)s3)C2)N=N1	2325892665	WDQQNGSQASMICG-AWEZNQCLSA-N	388.493	3.300	30	50	GGEA	
COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CC[C@H](O)CCC=CC(=O)C2	2332918148	LUNPQPBTPNQDSU-NWDGAFQWSA-N	382.840	3.202	30	50	GGEA	
CCOc1ccccc1OCCN(C)C(=O)c1ccc(C#CC(C)(C)O)cc1	55073614	MTNPJWPGDBRMEG-UHFFFAOYSA-N	381.472	3.359	30	50	GGEA	
C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2CCS(C)(=O)=O)c1C	65375106	RGJCQMZDNBPQHS-UHFFFAOYSA-N	384.505	3.261	30	50	GGEA	
Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(C#CCO)s1)CC(=O)N2	65427603	PGTRPGCRRIXFQX-QGZVFWFLSA-N	377.469	3.119	30	50	GGEA	
COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc1	4956912	FXFBFCNGQGLQBZ-KEBDBYFISA-N	379.355	3.350	30	50	GGEA	
Cc1nc(C2(/N=C(/O)N=c3ccc(C(F)(F)F)n[nH]3)CCCCCC2)no1	329937133	LHOOMDBFKKICLS-UHFFFAOYSA-N	384.362	3.184	30	50	GGEA	
C#CCCC1(CCC(=O)N(Cc2ccccc2)[C@H](C)CN2CCOCC2)N=N1	2325892427	NBTULHPVXNOKDV-LJQANCHMSA-N	382.508	3.092	30	50	GGEA	
C=CCc1cc(C)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC	4845302	ZUTDRKXMDFQNDH-UHFFFAOYSA-N	378.465	3.251	30	50	GGEA	
COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(C(=O)C(C)(C)c2ccccc2)C1	328605048	MBZORFWGVQYYIM-INIZCTEOSA-N	398.507	3.045	30	50	GGEA	
CC[C@H](NC(=O)c1ccc(C#CC(C)(C)O)cc1)c1ccc(S(C)(=O)=O)cc1	1506402344	XDIOUPOBTITOAL-FQEVSTJZSA-N	399.512	3.094	30	50	GGEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19927955	VRTXEZVGPJRUQS-SFHVURJKSA-N	386.423	3.257	30	50	GGEA	
COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C=CC3=O)cc2)cc(OC)c1OC	74941621	AOOPNQDZJLATMS-RUDMXATFSA-N	393.395	3.038	30	50	GGEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1/C=C/c1ccccc1OC	2695576	DMBUKPASTZSSQC-ZNFPLGDCSA-N	398.484	3.415	30	50	GGEA	
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCO	1538191	FIDNKDVRTLFETI-UHFFFAOYSA-N	385.411	3.062	30	50	GGEA	in-vivo
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1	4906497	SWNPPFORCSCUQH-LJQANCHMSA-N	381.428	3.310	30	50	GGEA	
C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2CC[C@]3(O)C(=O)CF)[C@]2(C)CCC(=O)C=C12	257355431	AQKQDPGSWSFRHL-IRWUYFHFSA-N	378.484	3.005	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccn1	828250489	PNHGIHFWAXHASD-XMMPIXPASA-N	398.466	3.486	30	50	GGEA	
Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)cc1	4685132	LQDTUQIGCNYJRK-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
CN(CCOc1cccc(C#N)c1)S(=O)(=O)c1cnc(-c2ccccc2)s1	2325879882	LABUBVWQJBUBQQ-UHFFFAOYSA-N	399.497	3.381	30	50	GGEA	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)C1=O	71787012	DGYMXPNKOXGDFC-ZYRJRNQGSA-N	376.493	3.093	30	50	GGEA	
CC(C)(C)C1=NN(C(=O)CC#N)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	4810718	VYCIHWBVBONCGS-JTQLQIEISA-N	377.260	3.056	30	50	GGEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CC1CCOCC1	218200200	FRXZALPADUYOBZ-UHFFFAOYSA-N	389.908	3.402	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1OC	4736524	CTDMFGYJQRAMFN-UHFFFAOYSA-N	387.490	3.327	30	50	GGEA	
O/C(=N/[C@H]1CCN(c2ccccn2)C1)N1CCCn2c(cc3ccccc32)C1	329570750	UPQQHSNKXUXFTQ-SFHVURJKSA-N	375.476	3.435	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3nc[nH]c3c2)C1	1857735096	IBSJTGHJAZOZHB-INIZCTEOSA-N	390.443	3.374	30	50	GGEA	
CCOC(=O)c1c(C(=O)OCC)c2ccc(C#N)cn2c1C(=O)c1ccccc1	2529490	RSERLMWKMIUXOA-UHFFFAOYSA-N	390.395	3.395	30	50	GGEA	
CCn1cc([C@H]2OCCC[C@@H]2NC2CCN(Cc3ccc(C#N)cc3)CC2)cn1	328646866	SVGVGNCIGAUSLZ-XZOQPEGZSA-N	393.535	3.249	30	50	GGEA	
Cc1cc(-c2cc(-c3ccc(OCC(=O)O)cc3)nc(N)c2C#N)ccc1O	71760937	AGCVMXYNTZIYKO-UHFFFAOYSA-N	375.384	3.347	30	50	GGEA	
CN(CCc1ccccc1)C1(C(=O)N2CCC[C@H](C#N)C2)Cc2ccccc2C1	72128889	OWRAAFRBRSPBJQ-OAQYLSRUSA-N	387.527	3.461	30	50	GGEA	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C\C)[C@H]1[C@H]2OC(C)=O	1772820298	AVAGQVZSHJYDED-BJYZZFATSA-N	390.476	3.352	30	50	GGEA	
CN(CC1CCC(/N=C(/O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1)C(=O)[C@H]1C[C@H]2CC[C@H]1O2	329305573	OUFZFDBRQQPXOE-SRMPSYTOSA-N	390.524	3.095	30	50	GGEA	
C=CCOc1ccccc1CN1CCC(=O)N(CCOc2ccccc2)CC1	12164964	GXHIZVUZOFVOIR-UHFFFAOYSA-N	380.488	3.365	30	50	GGEA	
C#CCN(CC=C)Cc1ccc(OC[C@H](O)CN2CCc3ccccc3C2)cc1	12703572	QMSHCVYVXFNLPC-XMMPIXPASA-N	390.527	3.106	30	50	GGEA	
COc1cc(/C=N/n2c(C)nnc2-c2ccc(N(C)C)cc2)cc(OC)c1OC	2544565	ITFJOJKHEIAKOY-LPYMAVHISA-N	395.463	3.228	30	50	GGEA	
CCc1ccc(C(=O)C[C@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1	238900811	KDPWCDAMQJFINZ-QGZVFWFLSA-N	382.441	3.439	30	50	GGEA	
C[C@H](NC(=O)CN1CCCN(c2ccccc2C#N)CC1)[C@H]1C[C@H]2CC[C@H]1C2	241774038	RMMZFGISUYLFAC-VNYTWHDVSA-N	380.536	3.011	30	50	GGEA	
N#C[C@@](c1ccncc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	19925357	VGLVROJLBRNJSK-MRXNPFEDSA-N	382.773	3.248	30	50	GGEA	
CCO[C@@H]1C[C@@](O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1	299817813	UYEGQRIXYLIQFR-BFBKCIDESA-N	380.525	3.373	30	50	GGEA	biogenic
N#Cc1ccc(N2CCC(C(=O)Nc3cc4c(cn3)CCCCC4)CC2)nc1	1875271887	TVEAZDUATLQPEJ-UHFFFAOYSA-N	375.476	3.472	30	50	GGEA	
COc1ccc(CNC(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)cc1	1775954695	MSIRZKYLPHRZGQ-UHFFFAOYSA-N	382.269	3.316	30	50	GGEA	
Cn1cc(/C=C/C(=O)c2cc3c(s2)SCC(=O)N3)c(-c2ccncc2)n1	184341460	MHFGQMLBPLVYHU-NSCUHMNNSA-N	382.470	3.484	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)o1	799022	UOTAPTONPIFLNR-ACJLOTCBSA-N	385.391	3.484	30	50	GGEA	
CC1=C(CN2C[C@H]3CN(Cc4c[nH]c(C#N)c4)C[C@]3(CO)C2)C(C)(C)CCC1	1772706796	XYHGTIYNNGSYEF-AUSIDOKSSA-N	382.552	3.139	30	50	GGEA	
CC1=C(Cl)C(=O)C(C(C)C)=C/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1	4515001	MTFSJJFKAMWHHQ-NBVRZTHBSA-N	382.825	3.402	30	50	GGEA	
N#Cc1ccc(Oc2ccc(NC(=O)N3CC[C@](CN)(C(F)F)C3)cn2)cc1	2325752357	UCVNTVKUTBZVFU-LJQANCHMSA-N	387.390	3.193	30	50	GGEA	
COc1ccc([C@@H]2c3c(C)nc(S)c(C#N)c3C[C@@](C)(O)[C@H]2C(C)=O)cc1	1857795496	IJHJALBLSBJYGX-SVFBPWRDSA-N	382.485	3.203	30	50	GGEA	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC	2919279	AXTCPTPIRYXMQS-LFIBNONCSA-N	396.374	3.066	30	50	GGEA	
Cc1ccccc1-n1nc(C)c2c1NC(=O)C[C@H]2c1cc(C#CCO)cs1	65506123	RRNXIOOPXSCAJJ-INIZCTEOSA-N	377.469	3.369	30	50	GGEA	
N#Cc1ccc(N2CC[C@@H](N3CCO[C@H](c4ccc(Cl)cc4)C3)C2=O)cc1	126713510	IIHXAETVUFPISU-UXHICEINSA-N	381.863	3.390	30	50	GGEA	
C[C@H](C#N)S(=O)(=O)c1ccc(NC(=O)Nc2c[nH]nc2-c2ccccc2)cc1	376585272	BJWQGQTWPDFORZ-CYBMUJFWSA-N	395.444	3.406	30	50	GGEA	
Cc1ccc(-c2nnn[nH]2)cc1-n1ccnc1-c1ccc(C#CC(C)(C)O)cc1	72419818	HMEZGPYBLDGSOO-UHFFFAOYSA-N	384.443	3.150	30	50	GGEA	
CC1(C)OB(c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)OC1(C)C	221735093	FBVRCCXOCWUSLW-UHFFFAOYSA-N	395.236	3.065	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccnc1	2409391	MMIZBCBNCWHLIM-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
COCCn1cc([C@H]2[C@H](C/N=C(/O)CC(C)C)CC(=O)N2C(C)(C)C)cn1	328604473	KCELGLCKUGEUID-HNAYVOBHSA-N	378.517	3.220	30	50	GGEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1	19958183	BDNQMWVDCOENNP-LJQANCHMSA-N	398.459	3.208	30	50	GGEA	
Cc1onc(CC(=O)N[C@@H]2CCN(c3ccc(Cl)cc3Cl)C2)c1C#N	476861954	PPBLLRPYBNOCDE-GFCCVEGCSA-N	379.247	3.099	30	50	GGEA	
C=CCN(Cc1nc(-c2ccc(OC)c(C)c2)oc1C)[C@@H]1CCS(=O)(=O)C1	20907851	NWCPQNGOLZXCKP-QGZVFWFLSA-N	390.505	3.142	30	50	GGEA	
CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1	2521699	QOMGYUBPSJVFCL-LPYMAVHISA-N	379.489	3.366	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	6786004	QHNPOBRTBOCYPR-GOSISDBHSA-N	396.399	3.210	30	50	GGEA	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1[N+](=O)[O-]	100526131	AEMHJOZHNODFDD-SBENAXTLSA-N	391.383	3.304	30	50	GGEA	
C=CCOC(=O)[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21	2572445	ZJMVIWUCCRKNHY-LJQANCHMSA-N	395.411	3.098	30	50	GGEA	biogenic
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)c1	13130952	CVFWGLVFYBQQDH-IBGZPJMESA-N	395.411	3.138	30	50	GGEA	
N#Cc1ccccc1-c1c(-c2ccccc2)ncn1CCN1CCC[C@H](C(N)=O)C1	65464257	RFTHRTPXYBOOLT-FQEVSTJZSA-N	399.498	3.286	30	50	GGEA	
COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc(OC)c1OC	4753252	CVELJSGQGXEWKY-AWEZNQCLSA-N	394.379	3.076	30	50	GGEA	
COc1cccc(C(=O)ON=C2C[C@@H](NC(=O)C(F)(F)F)c3ccsc32)c1	252427630	AKWPZSQPRJNJRY-GFCCVEGCSA-N	398.362	3.441	30	50	GGEA	
O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1CCCN(Cc2cccnc2)C1	952965302	GJHRGCXZTKBARQ-FQEVSTJZSA-N	389.499	3.369	30	50	GGEA	
COC(=O)c1sc(N2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)nc1Cl	170596346	PYVOSDJSPHOBFM-GFCCVEGCSA-N	390.896	3.165	30	50	GGEA	
CC(C)(C)c1nc(O)c2c(n1)C1(CC2)CCN(C(=O)c2ccc(C#N)cc2)CC1	1857716459	NCMQXZNVBWHWBM-UHFFFAOYSA-N	390.487	3.472	30	50	GGEA	
Cc1ccccc1-c1ncc(CN2CCN(c3ccccc3C#N)C(=O)C2)cn1	82137175	WZEWQDMXKRPPRF-UHFFFAOYSA-N	383.455	3.173	30	50	GGEA	
COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@H]1CCCO1	5445792	BEATVPNQNPHFCV-OXQOHEQNSA-N	393.439	3.453	30	50	GGEA	
C#CCCC1(CCNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)N=N1	2325891073	PBSMXXXHMUPBPM-UHFFFAOYSA-N	386.883	3.274	30	50	GGEA	
N#Cc1nccnc1N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2Cc1cccc(F)c1	2356140410	HYGUQCPQJRWBFN-KSCDAYEDSA-N	391.494	3.409	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccncc1	10277681	TVOBGXWZGALYSA-UHFFFAOYSA-N	386.506	3.330	30	50	GGEA	
Cn1ncc2c1ncn1nc(-c3cccc(COc4ccc(C#N)cc4)c3)nc21	2800126	NAPSSVRYWGVUNQ-UHFFFAOYSA-N	381.399	3.129	30	50	GGEA	
CN(C[C@H](O)COc1ccccc1CN1CCC(C#N)CC1)C1CCCCC1	95518461	WBWPETZOASWXHD-QFIPXVFZSA-N	385.552	3.426	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C)cc3)c2C)C(=O)NC1=S	13514605	CWJHVRDJNPUSHI-PDGQHHTCSA-N	379.485	3.215	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCc2c(C)noc2C)C1	1857732876	LDWUGACILZZVTG-GOSISDBHSA-N	397.475	3.422	30	50	GGEA	
N#Cc1ccc(N[C@@H]2CCO[C@H]2C2CCN(C(=O)c3ccccc3)CC2)nc1	888103304	CESGMBPRBOYFIF-CTNGQTDRSA-N	376.460	3.075	30	50	GGEA	
CC(C)SCC(=O)N1C[C@@H](Nc2ncc(C#N)cc2F)[C@H](C(F)(F)F)C1	1775991533	GPUDFUCVXMTMMG-DGCLKSJQSA-N	390.406	3.035	30	50	GGEA	
C=CCn1c(S)nc2cc(C(=O)N[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@@H]43)ccc2c1=O	253420819	UZQJBVYHSFAHQP-IHRRBPCASA-N	395.528	3.426	30	50	GGEA	
C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1	43207566	QQLKULDARVNMAL-UHFFFAOYSA-N	391.427	3.159	30	50	GGEA	world
O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1	6251553	GALCAYFLGQEHIR-VVSAQIQQSA-N	392.893	3.352	30	50	GGEA	
COc1ccc(C#N)cc1CN(C)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	328634029	MJUQIGPSKWWNFG-AWEZNQCLSA-N	378.398	3.477	30	50	GGEA	
CC1CCC(N2C[C@@H](C(=O)N(C)C/C(O)=N/Cc3cccs3)CC2=O)CC1	329424991	IJVHIGXFLNDHKY-PCKAHOCUSA-N	391.537	3.090	30	50	GGEA	
C#CCN(C)CCCNC(=O)N1CC(C)(C)[C@@H]1c1nccn1-c1ccc(F)cc1	952893631	UVSYZRZLCSUBPW-IBGZPJMESA-N	397.498	3.059	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)Nc2ccccc2NC3=O)s1	828323321	IEFUSGPMUBZTNH-UHFFFAOYSA-N	395.528	3.269	30	50	GGEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(=O)O)cc1	19792665	KMSZQEXMNVZOPT-KRWDZBQOSA-N	385.803	3.311	30	50	GGEA	
O=C(C[C@H]1S/C(=N\c2ccc(F)cc2F)N(C2CC(F)C2)C1=O)NC1CC1	1875283782	FUXHHDSNCIJCTL-VBFRBYNFSA-N	397.422	3.066	30	50	GGEA	
COc1cc(/C=N/n2cn[nH]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1	8471632	IHQOGIRBXNOYRG-DJKKODMXSA-N	385.405	3.319	30	50	GGEA	
N#Cc1ccc(NC2CCN(C(=O)Cc3ccc(Br)cc3)CC2)nc1	170597674	FMRKQZXNEZGEHX-UHFFFAOYSA-N	399.292	3.361	30	50	GGEA	
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(OC)c1OC	1117282	UTLANNGZSHBNMB-GOSISDBHSA-N	382.416	3.223	30	50	GGEA	
C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1	1425147	UGFHQEFWIXHOCA-SFHVURJKSA-N	397.406	3.186	30	50	GGEA	
COc1cccc(CC[C@@H]2CCCN(C(=O)c3cc(C#N)c(O)nc3C)C2)c1	71760112	BYYWFECOEPWMRH-KRWDZBQOSA-N	379.460	3.461	30	50	GGEA	
Cc1csc([C@H](N/C(O)=N/[C@@H]2CCC(O)=N[C@@H]2[C@H]2CCCO2)C2CC2)n1	329735467	SAFFZBHGQMGMRV-XOUADPBQSA-N	378.498	3.073	30	50	GGEA	
CCN1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cccc(C#N)c2)CC1	95518025	HRGUGMWNSGROOP-JOCHJYFZSA-N	382.552	3.151	30	50	GGEA	
CCc1ccc2[nH]c3nc(N/N=C/c4cc(OC)c(O)c(OC)c4)nnc3c2c1	5031061	UQNJXSCWKPNGHJ-UFFVCSGVSA-N	392.419	3.237	30	50	GGEA	
COc1ccc(CCN[C@@H](C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC	19861817	JWPGRCFOKFTUCV-INIZCTEOSA-N	386.448	3.127	30	50	GGEA	
N#Cc1ccc(N2CCC(C(=O)NCC3(C4CCOCC4)CC3)CC2)c(F)c1	1875274776	ZMXSBPDHRZEQQS-UHFFFAOYSA-N	385.483	3.237	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(O)c(OCC)c2)cc1	6876050	GELXSPMEBRVLDA-UDWIEESQSA-N	399.476	3.314	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NCC(C)C)c1=O	14982006	GNCZTKMIJOENGH-UHFFFAOYSA-N	387.524	3.387	30	50	GGEA	
C=CCNc1cc(N2CCN(C(=O)c3ccc(C)cc3)CC2)ccc1[N+](=O)[O-]	4562088	IJAHLXWCRKBOEG-UHFFFAOYSA-N	380.448	3.464	30	50	GGEA	
C=CCc1cc([C@H]2CC(=O)NCc3nc4ccccn4c32)cc(OCC)c1O	65454794	FIEOTXVFVRSSKJ-MRXNPFEDSA-N	377.444	3.319	30	50	GGEA	
O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CCC(n2cnnc2O)CC1	375259546	XRGYKZXMOGVMDJ-UHFFFAOYSA-N	387.443	3.253	30	50	GGEA	
COc1cccc([C@H]2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1OC	1506398924	HUYACDCITCRTBY-IBGZPJMESA-N	393.483	3.456	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5409194	GSIHXHZRFDNKOV-MRXNPFEDSA-N	375.783	3.050	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](NCc1cccnc1)C2	14745973	FZEVQMHIPGWCPT-LJQANCHMSA-N	393.535	3.127	30	50	GGEA	
CC(=O)OCC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118917330	QZHWBQCNOKNTPO-WIDHOSKQSA-N	386.488	3.398	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccco1	720298	SVTVCGUMXIRBHX-UHFFFAOYSA-N	398.444	3.226	30	50	GGEA	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	20028866	MGLUUDDBBUIBFE-LJQANCHMSA-N	386.879	3.167	30	50	GGEA	
CN(C)/C=N/c1nc(-c2ccc(Br)cc2)c(C#N)c(C#N)c1C#N	4053746	PMAWZWGISQSPSP-LSHDLFTRSA-N	379.221	3.348	30	50	GGEA	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CCO[C@H](c2cccc(O)c2)C1	121574247	GUHLKMJVOHYWKV-UGSOOPFHSA-N	397.500	3.215	30	50	GGEA	
Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2cc(C#N)c(O)nc2C)c1C	91656697	IEIIFOJDOUYCKP-CQSZACIVSA-N	375.432	3.261	30	50	GGEA	
COc1cc2c(cc1OC)C1(CCN(C(=O)c3ccccc3C#N)CC1)OCC2	1704300512	YIGCKTUIUVFZDQ-UHFFFAOYSA-N	392.455	3.280	30	50	GGEA	
O=c1c(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)coc2ccc(Cl)cc12	5044475	IPDJIXQQXFQDSK-UFWORHAWSA-N	397.239	3.412	30	50	GGEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2CN(C(=O)OC(C)(C)C)C(C)(C)O2)cc1	1772575859	XNICTEZCTIMXHS-AWEZNQCLSA-N	385.482	3.072	30	50	GGEA	
N#Cc1cccc(CN2C[C@@H]3[C@H](CNC(=O)c4cccs4)[C@H]4CC[C@]3(C2)O4)c1	1857722010	BVCQFIKGXHNIAB-JZJXAQOMSA-N	393.512	3.029	30	50	GGEA	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21	783827	KTDHQQKZJJGFBG-HXUWFJFHSA-N	398.256	3.198	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1-c1ccccc1O	810892	HONKXBYDBVUFFO-UHFFFAOYSA-N	387.490	3.332	30	50	GGEA	
CCCCCCCCCCn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C	2520862	GJTYXDTYGLKOTF-UHFFFAOYSA-N	375.517	3.164	30	50	GGEA	
C[C@](C#N)(NC(=O)CN(Cc1ccccc1)C[C@@H](O)c1ccsc1)C1CC1	229874187	DXYZCBVSFQNDGQ-TZIWHRDSSA-N	383.517	3.092	30	50	GGEA	
Cc1cccc2nc(CNC(=O)C3CCN(c4ccc(C#N)cc4F)CC3)cn12	367578772	WTYIITLQHSLTIQ-UHFFFAOYSA-N	391.450	3.186	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)n1	91595477	FPQBCVGOFTUUPP-UHFFFAOYSA-N	375.476	3.066	30	50	GGEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2)o1	245226757	KFTVOWXKQNSPKK-DEOWJFDFSA-N	376.387	3.473	30	50	GGEA	
Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc3c(c2)OCO3)c(Cl)c1	657984	FTIDFXHSQPSAKF-CNHKJKLMSA-N	387.244	3.343	30	50	GGEA	
N#Cc1ccccc1-c1cc(C(=O)O)cc(S(=O)(=O)N2CCCCCC2)c1	71754422	NQWZXZFMFJMNFC-UHFFFAOYSA-N	384.457	3.488	30	50	GGEA	
Cn1ccnc1[C@H](O)[C@@H]1CCCN(c2c(C#N)cnc3c(Cl)cccc23)C1	825854750	JFBWSTPMRJBTHO-BFUOFWGJSA-N	381.867	3.443	30	50	GGEA	
CC1(C)OB(C2CCN(c3nnc(C4CCOCC4)s3)CC2)OC1(C)C	1875366937	ZNNAPVRMSSSOOJ-UHFFFAOYSA-N	379.335	3.495	30	50	GGEA	
N#Cc1cccc(N[C@H]2CCN(Cc3ccc(Cl)cc3-n3cncn3)C2)c1	2325757122	SJFGBPCJGOBEEF-IBGZPJMESA-N	378.867	3.479	30	50	GGEA	
Cc1ccc(CN2CCN(C(=O)Nc3ccc(C)c(C#N)c3)CC2=O)cc1C	95498856	UHPIGDBCVODGHK-UHFFFAOYSA-N	376.460	3.360	30	50	GGEA	
CSC1=N/C(=C\c2cc(Br)ccc2OCC(=O)O)C(=O)S1	5101952	ZMUMRGGIBJPWNO-UITAMQMPSA-N	388.264	3.246	30	50	GGEA	
CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)C#Cc2ccccc2)CC1	12373201	XYPVIIRGGAAXMT-UHFFFAOYSA-N	378.476	3.083	30	50	GGEA	
C=CCS(=O)(=O)N1CC[C@]2(CCCN(Cc3ccc(C(C)C)cc3)C2=O)C1	12703471	QOPJXAOANQORIC-OAQYLSRUSA-N	390.549	3.140	30	50	GGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	19760724	SVNIIIGSTSAGCX-OXQOHEQNSA-N	383.444	3.082	30	50	GGEA	
Cc1ccc(-c2nc(SCC(=O)NC3CCCCC3)[nH]c(=O)c2C#N)cc1	5238283	LBLIOAURHUXAII-UHFFFAOYSA-N	382.489	3.158	30	50	GGEA	
Cn1ncc(C(=O)N2C[C@@H](c3cccc(C(F)(F)F)c3)OC(C)(C)C2)c1C#N	497835497	HZBOLGJMXGQCKP-INIZCTEOSA-N	392.381	3.303	30	50	GGEA	
C=CC(C)(C)C(=O)N1C[C@@H](NC(=O)C[C@@H](OCC)C(C)C)[C@H](C(F)(F)F)C1	1775992999	WIRCOLLOBASPIU-RBSFLKMASA-N	392.462	3.155	30	50	GGEA	
CN(C)Cc1nc2ccc(NC(=O)[C@H]3CCCN3c3ccc(C#N)cc3)cc2[nH]1	2325781984	KMJRSWTTXAFHNG-HXUWFJFHSA-N	388.475	3.104	30	50	GGEA	
Cc1nc(O)c(C#N)cc1C(=O)NCc1cccnc1Oc1ccccc1F	67847689	XTDOLRPHFJTZFR-UHFFFAOYSA-N	378.363	3.224	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1	1857737812	DSXRJDBTUZQYIP-QGZVFWFLSA-N	392.455	3.433	30	50	GGEA	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	200553598	LQRQDOUSUYVFNB-ZHRRBRCNSA-N	385.313	3.494	30	50	GGEA	
CCCNC(=O)c1c(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)cnn1C	2798071	VJNUNFXBVPBYNA-SSDVNMTOSA-N	380.404	3.269	30	50	GGEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]3CC=C(C(C)=O)[C@@]3(C)CC(=O)[C@H]12	254590276	XQFUUGSFSPEIRU-MOLTVFSOSA-N	384.472	3.364	30	50	GGEA	
COc1ccc([C@@H]2/C(=C(\C)O)C(=O)C(=O)N2CCc2ccccc2)cc1OC	1772492293	SPZWZPDSWFKYBY-GRTQGXPSSA-N	381.428	3.231	30	50	GGEA	
Cc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccccc3)NC2=O)c1C	14134969	IWAWJXIXZYUUDV-KKJJZKEWSA-N	380.473	3.254	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	19760728	SVNIIIGSTSAGCX-JXFKEZNVSA-N	383.444	3.082	30	50	GGEA	
O/C(CCSc1ccc(Br)cc1)=N/C[C@@]1(O)CN2CCC1CC2	328592089	YLDQYYHVIGQWDV-QGZVFWFLSA-N	399.354	3.345	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)N=N1	2325890961	IEXFDBXKHDPUMH-GOSISDBHSA-N	380.492	3.237	30	50	GGEA	
C=CCc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1	4865844	DJZQJENAAUHORV-UHFFFAOYSA-N	380.473	3.152	30	50	GGEA	
CC(C)/N=C(/O)c1cnn2c1C[C@H](CNC(=O)c1nccc3ccccc13)CC2	328604329	JJGDMTSAHWJENO-OAHLLOKOSA-N	391.475	3.137	30	50	GGEA	
N#Cc1cccnc1N[C@@H]1CCO[C@H]1C1CCN(C(=O)c2ccccc2F)CC1	888103361	FAQINKTVRCFQNO-UXHICEINSA-N	394.450	3.214	30	50	GGEA	
N/C(=N/c1nc(C(F)(F)F)cc(C(F)(F)F)n1)Nc1ccc([N+](=O)[O-])cc1	20137074	KIRSGFGSBAFXEE-UHFFFAOYSA-N	394.235	3.481	30	50	GGEA	
CC(O)=Nc1ncc(S(=O)(=O)N[C@@H]2CCCO[C@H]2c2ccc(C)cc2)s1	329302496	WLIWYXYHDIZHBE-ZBFHGGJFSA-N	395.506	3.258	30	50	GGEA	
CCO[C@@H](C)c1noc(CN(C)Cc2cn(C)nc2-c2ccc(C#N)cc2)n1	374897230	MHMSTKCVEWSZQZ-AWEZNQCLSA-N	380.452	3.071	30	50	GGEA	
Cc1cc(N2CCC([C@@H](O)c3ncc[nH]3)CC2)n2c(nc3ccccc32)c1C#N	302753977	HWECPWWAHGSZIF-HXUWFJFHSA-N	386.459	3.341	30	50	GGEA	
C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1	2958642	OSFOPLDMVYARLB-UHFFFAOYSA-N	378.881	3.146	30	50	GGEA	
C=CCN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O	6690858	GMHLIRFUGHKROV-UHFFFAOYSA-N	390.530	3.161	30	50	GGEA	
C#Cc1ccc(CN2CCN(Cc3ccc(OC)c(C)c3)[C@H](CCO)C2)cc1	104386454	KFLUZSATEYENBH-HSZRJFAPSA-N	378.516	3.054	30	50	GGEA	
C=CCc1cc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)ccc1OC(C)C	820505626	IVPSVBAFKZQHFU-NRFANRHFSA-N	386.536	3.273	30	50	GGEA	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCc4ccccc4C3)o2)cc1	826802942	RSSDMGSNGFSNCC-UHFFFAOYSA-N	379.441	3.269	30	50	GGEA	
C=CCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1	2932296	GSYGEDJUZOBTAO-UHFFFAOYSA-N	378.881	3.222	30	50	GGEA	
Cc1cc(C(=O)N2CCN(C/C(O)=N/C3CCC(C)CC3)CC2)c2n[nH]cc2c1	328950787	XBAYJRFWOSBFIW-UHFFFAOYSA-N	397.523	3.164	30	50	GGEA	
CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C#N)c(OCC)c1	1185145	QRDXMFFTILVRMY-YDZHTSKRSA-N	382.489	3.354	30	50	GGEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1	19788904	PASUONHXMSCAPM-IBGZPJMESA-N	395.411	3.138	30	50	GGEA	
COc1cc(/C=N/N2C(=O)c3cccc4cccc(c34)C2=O)cc(OC)c1OC	705072	BHMLFNMDRJUVFB-FSJBWODESA-N	390.395	3.496	30	50	GGEA	
C=C(C)CN(C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1	55036601	CTPHNDPQODAKGI-UHFFFAOYSA-N	375.538	3.317	30	50	GGEA	
Cc1cccc(C)c1Nc1ncc(C(=O)N(C)CCCCCCC(=O)NO)cn1	114799654	ZPAILHBULGHUTC-UHFFFAOYSA-N	399.495	3.365	30	50	GGEA	
CN(C(=O)c1cnn2c1C[C@@H](C/N=C(/O)c1cccnc1)CC2)c1ccccc1	328606090	QKZHGYLTPKAQPT-INIZCTEOSA-N	389.459	3.122	30	50	GGEA	
CC(C)(O)C#Cc1ccc(-c2nccn2-c2cccc(N3CCNC3=O)c2)cc1	71735629	BXCOWNXFSZJYTR-UHFFFAOYSA-N	386.455	3.191	30	50	GGEA	
O=C(c1ccco1)N1CCC[C@H](n2ccnc2-c2cc(C#CCO)cs2)C1	77470807	KMPXUGAOOORMSB-INIZCTEOSA-N	381.457	3.026	30	50	GGEA	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1O	1137667	DWSTXSQARSPSCW-XNTDXEJSSA-N	391.445	3.119	30	50	GGEA	
C=CCSc1nc2ccccc2n1C(=O)CN1C(=O)c2ccccc2C1=O	12343944	WOFRVPLQFAPFOF-UHFFFAOYSA-N	377.425	3.251	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1ccccc1F)C2	14753867	XFRGXHYBLYRUCW-SFHVURJKSA-N	396.510	3.481	30	50	GGEA	
N#CCC1(CS(=O)(=O)NCc2ccc(Oc3cccc(F)c3)nc2)CC1	253428849	LGHOGCYSWOTHQH-UHFFFAOYSA-N	375.425	3.126	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4ccc5c(c4)CNC(=O)N5)C[C@H]2C3)OC1(C)C	1776002886	KJVLVZODXZAGJF-VFNWGFHPSA-N	397.284	3.020	30	50	GGEA	
C[C@H](c1ccncc1)N(C)C(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1	123015597	XLYWMFOYYVVKPL-QGZVFWFLSA-N	384.439	3.035	30	50	GGEA	
COc1ccc(CCN(C)[C@H]2CCCN(c3ncccc3C#N)C2)cc1OC	72158972	RBERYVWQKOYDCX-IBGZPJMESA-N	380.492	3.114	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCOC3(CCN(C(=O)c4cccs4)CC3)C2)n1	826758664	WXLKNZGELMRMSJ-UHFFFAOYSA-N	396.516	3.143	30	50	GGEA	
C#CCN(CC=C)C(=O)c1ccccc1OC1CCN(Cc2ccccn2)CC1	11937277	PINZWAWPYCQZFP-UHFFFAOYSA-N	389.499	3.386	30	50	GGEA	
CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)C#Cc2ccccc2)C1	12465913	BFLPVOFYZJWNTE-XMMPIXPASA-N	375.468	3.453	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccs1	19582320	UPMXZKWLZAWDRK-HNNXBMFYSA-N	376.503	3.340	30	50	GGEA	
N#Cc1cncc(Br)c1N1CCN(c2ccc(F)cc2F)CC1	1875341697	DDQIHAXSTBYRDF-UHFFFAOYSA-N	379.208	3.321	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([N+](=O)[O-])cc1	1103990	XSJSYOCAJUGAMP-KRWDZBQOSA-N	376.368	3.336	30	50	GGEA	
C#C[C@@H](CC)Oc1ccc(COC(=O)CCN2C(=O)COc3ccccc32)cc1	252508603	XPTJFHOEKPPLGE-SFHVURJKSA-N	393.439	3.336	30	50	GGEA	
COc1cccc([C@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)c1OC	239038958	FEVYSYBMYNALQF-APMMZXSISA-N	392.415	3.213	30	50	GGEA	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(Br)cc2)cc1	1084401	FJHHHYPVVNZZBK-BOPFTXTBSA-N	383.267	3.160	30	50	GGEA	
O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2c(=O)n1-c1ccccc1	15778071	AQKJCAGYGLXQSK-UHFFFAOYSA-N	381.395	3.154	30	50	GGEA	
Cc1cnc(N2C[C@@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)nc1-c1ccccc1F	886038049	AYCFYWCIEXTQGT-CMJOXMDJSA-N	399.429	3.441	30	50	GGEA	
COc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	19762570	UTNYSOCKZWJDOU-DYESRHJHSA-N	397.471	3.385	30	50	GGEA	biogenic
C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCCCC2)n1	3091972	CFIRYMNDJMBXIE-UHFFFAOYSA-N	385.312	3.332	30	50	GGEA	biogenic
Cc1cc(C)c(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1	91435012	JHBLDHRTBWOXHW-UHFFFAOYSA-N	389.503	3.374	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCC(=O)N(Cc3ccccc3F)CC2)cc1	14980917	KVOFWEOXFNCCLP-UHFFFAOYSA-N	394.490	3.183	30	50	GGEA	
C#CCCC1(CCNC(=O)CSc2nncn2-c2ccc(C)c(C)c2)N=N1	2325890903	BMDWGKOUZARRKI-UHFFFAOYSA-N	382.493	3.058	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCc3ncccc3C2(OCC)OCC)N=N1	2325892974	XZAFRFMUGPORBC-GOSISDBHSA-N	384.480	3.094	30	50	GGEA	
C=C(C)CN1CCN(c2ncnc3c2cnn3Cc2ccc(Cl)cc2)CC1	6764637	AGJUVMIURQMZJH-UHFFFAOYSA-N	382.899	3.226	30	50	GGEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)C2(c3ccccc3F)CC2)cc1	1565513245	RVPPJKGQACAGDP-PMACEKPBSA-N	380.419	3.082	30	50	GGEA	
CC(C)(C)[C@@H](C#N)NC(=O)c1ncc(Br)cc1Br	273606897	NFKOYBOIEPUADR-SECBINFHSA-N	375.064	3.275	30	50	GGEA	
CC(=O)c1cc(C#N)ccc1NC(=O)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C1	844558802	VWOUGHDKYGBPNS-HDICACEKSA-N	391.427	3.404	30	50	GGEA	
O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccc(C#CC2(O)CCCCC2)cc1	4694026	VUFXIFVXJQZMAA-HXUWFJFHSA-N	377.440	3.289	30	50	GGEA	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1	6697872	AYOHXUCQLCVJIK-UHFFFAOYSA-N	388.427	3.184	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2Cl)oc1C)[C@@H]1CCS(=O)(=O)C1	20118420	FKIMKYWQWPYOFX-CQSZACIVSA-N	380.897	3.479	30	50	GGEA	
COc1ccc(OC)c(-c2cs/c(=N\N=C(/C)c3ccc(O)cc3O)[nH]2)c1	43761275	XATGDJFDTJLMQZ-SRZZPIQSSA-N	385.445	3.497	30	50	GGEA	
CCOC(=O)c1cc(I)c(Br)cc1C#N	263623718	JZYSOHDBTSFFOS-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CCOC(=O)c1c(/N=C(\O)[C@@](F)(OC)C(F)(F)F)sc2c1CCN(C)C2	36013441	HXWGXXGLHJADCQ-CQSZACIVSA-N	398.378	3.375	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2F)C(=O)NC1=S	12343734	SMUVPCAHSXLFNL-VBKFSLOCSA-N	396.443	3.217	30	50	GGEA	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1	635641	ZXDAHFFWCOJCDN-OAHLLOKOSA-N	397.412	3.231	30	50	GGEA	
C#CCNC(=O)c1ccccc1NC(=O)c1ccc(-n2nc(C)cc2C)c(F)c1	112171230	ZZHZNPQYBCOQKO-UHFFFAOYSA-N	390.418	3.244	30	50	GGEA	
C=CCC1(OC)CCN(C(=O)c2coc(Cn3cnc4ccccc43)n2)CC1	67643466	RYUGWIXUSIWZNK-UHFFFAOYSA-N	380.448	3.270	30	50	GGEA	
O=C(CCCCCCC(=O)Nc1ccc(I)cc1)NO	49073018	BYVHZKAHBXINPL-UHFFFAOYSA-N	390.221	3.076	30	50	GGEA	in-vitro
COc1cccc([C@@H]2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)c1OC	1506418414	HVFOQRXSCGAFHK-OAHLLOKOSA-N	383.444	3.049	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccccn1	2544575	JBZRFZWVRGXCFI-UHFFFAOYSA-N	394.504	3.323	30	50	GGEA	
COc1ccc([C@@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)c(OC)c1	239432729	WFPVKCNKMSFYHM-IDPBPBMLSA-N	392.415	3.213	30	50	GGEA	
N#Cc1c(N)sc2c1CCN(c1ncnc3sc(C(F)(F)F)nc13)C2	1875286070	FERQHANBOCBIJO-UHFFFAOYSA-N	382.396	3.183	30	50	GGEA	
COCc1ccc(NC(=O)N[C@@H]2CCO[C@H]2c2cnn(C(C)C)c2)cc1C#N	888100437	NWALVOCQZDNJHZ-MOPGFXCFSA-N	383.452	3.134	30	50	GGEA	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)NCc1ccccc1	1123254	XYWCTRFCHBBIPC-UHFFFAOYSA-N	378.501	3.463	30	50	GGEA	
COc1cc(C#N)cc(I)c1OCC(=O)c1ccccc1	4806069	YXFSFVVDIGKINN-UHFFFAOYSA-N	393.180	3.433	30	50	GGEA	
CCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1	169917627	VOAVTORWJQDFET-UHFFFAOYSA-N	381.278	3.118	30	50	GGEA	in-vitro
CCOC(=O)N1CCN(c2oc([C@H]3C[C@@H]3c3ccc(F)cc3)nc2C#N)CC1	1775976408	RGUKVGCBBPREGN-CVEARBPZSA-N	384.411	3.235	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3nc[nH]c3c2)C1	1857735097	IBSJTGHJAZOZHB-MRXNPFEDSA-N	390.443	3.374	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1	100074345	HZERHYRRUCVMGY-OXJNMPFZSA-N	396.487	3.408	30	50	GGEA	
CCOc1cc(C#N)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1OCC	1076169	DOHORYBMQZCZQX-UHFFFAOYSA-N	385.376	3.281	30	50	GGEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2OC)cc1	1004102	YFHKADAJNSHDPB-UHFFFAOYSA-N	386.473	3.310	30	50	GGEA	
Cc1c(NC(=O)c2cc(C#N)cn2C)nnn1Cc1ccc(C(F)(F)F)cc1	225492997	LBBZPJVIGHDEDZ-UHFFFAOYSA-N	388.353	3.116	30	50	GGEA	
N#Cc1cc2c(=O)n(C[C@@H](c3ccccc3)N3CCCCCC3)ccc2[nH]c1=O	67804343	ZGJIRIRVJVWSQZ-NRFANRHFSA-N	388.471	3.179	30	50	GGEA	
CCc1cc(=N/C(O)=N/Cc2ccc(OCCO)c(OC)c2)c2ccccc2[nH]1	328595912	JYSLPRNEPQERPF-UHFFFAOYSA-N	395.459	3.125	30	50	GGEA	
Cc1nccn1-c1ccc(NC(=O)[C@H]2CCCN(c3ncccc3C#N)C2)cc1	95510747	COOMSMIANWKRJH-SFHVURJKSA-N	386.459	3.303	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1ccc(F)cc1)C2	14749154	QAOJSNJAKOKICA-IBGZPJMESA-N	396.510	3.481	30	50	GGEA	
N#Cc1c(N)nc2c(c1COCc1ccccc1)CN(Cc1ccccn1)CC2	72168127	BHLZOFBPYUKXNQ-UHFFFAOYSA-N	385.471	3.206	30	50	GGEA	
C=CCc1cc(CN2CC(=O)N[C@@H](Cc3ccccc3)C2)cc(OC)c1OCC	1772707948	ZSWLFMNFKNSEAM-NRFANRHFSA-N	394.515	3.366	30	50	GGEA	
C=CCc1cc(C=C2C(=O)c3ccccc3C2=O)cc(OC)c1OCC(=O)O	4702955	HRPBEWZEYXXJHN-UHFFFAOYSA-N	378.380	3.350	30	50	GGEA	
Cc1cnc(CN2C[C@@]3(CCCN(Cc4cccc(C#N)c4)C3)CCC2=O)cn1	91585588	KSDQVAXNEJIEJR-QHCPKHFHSA-N	389.503	3.062	30	50	GGEA	
C[C@H](CCNC(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1)N1CCOCC1	426431052	OZSGLIDKRLWAMM-MRXNPFEDSA-N	381.451	3.205	30	50	GGEA	
N#Cc1cccnc1N1CCC(NC(=O)c2ccc3cccc(F)c3n2)CC1	91780273	ITPORSYXUBLSHI-UHFFFAOYSA-N	375.407	3.039	30	50	GGEA	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c1	100182655	YWXAEKYBZLFIKF-NDQXZWKXSA-N	390.395	3.176	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)cc1OC	4915809	NPCPCLNEDJZBPD-RDJZCZTQSA-N	393.439	3.414	30	50	GGEA	
CCN(C[C@@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc(C#N)cn1C	95518954	WBEBHQJMZOLUSA-LJQANCHMSA-N	396.510	3.453	30	50	GGEA	
C[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOC(=O)c1ccccc1)[N+](=O)[O-]	38394533	TYYQPIFWISYHQT-MRXNPFEDSA-N	393.443	3.376	30	50	GGEA	
Cc1cc(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)nc(C)c1C#N	91690527	TVYMRXXRIGWJGO-UHFFFAOYSA-N	389.503	3.374	30	50	GGEA	
O=C(C[C@@H]1SC(=Nc2cnc3ccccc3c2)NC1=O)Nc1ccccc1	743277985	YCFYOGCDWUJZIT-KRWDZBQOSA-N	376.441	3.483	30	50	GGEA	
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1c(C)c(C)n[nH]c1=O	192598690	ANNKCFXRSXTYFH-UHFFFAOYSA-N	375.388	3.006	30	50	GGEA	
C=CCN1C(=O)NC(=O)/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O	12343724	GQVQIPNSVDZSJE-ATVHPVEESA-N	380.375	3.053	30	50	GGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	12970031	JENWSOKTOPNTLX-IBGZPJMESA-N	397.427	3.016	30	50	GGEA	
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)CC1(C#N)CCC1	1775959520	DAWAUEWPYWGXFC-IBGZPJMESA-N	378.476	3.473	30	50	GGEA	
CCOC(=O)C1CCN(C(=O)c2ccc(C#CC3(O)CCCCC3)cc2)CC1	753683	VAWUPTRXLMAIBW-UHFFFAOYSA-N	383.488	3.149	30	50	GGEA	
Cc1ccc(C(=O)O/N=C(\N)c2ccc(I)cc2)cc1C	4828242	NFMRUQFVJSOBLP-UHFFFAOYSA-N	394.212	3.385	30	50	GGEA	
COc1ccc(/N=C(\N)c2cc(I)cc([N+](=O)[O-])c2)cc1	6626427	WPGVXYKBLDNSMT-UHFFFAOYSA-N	397.172	3.245	30	50	GGEA	
COc1cc(/C=C2/Oc3cc(OCC(C)=O)ccc3C2=O)c(OC)c(OC)c1	217987244	VUQRXJLVWVAFTL-QGMBQPNBSA-N	384.384	3.296	30	50	GGEA	biogenic
N#Cc1cccc(N2CCC3(CC2)CC(=O)N(Cc2cc(F)cc(F)c2)C3)n1	91551445	UQVYXLSXUVHCHM-UHFFFAOYSA-N	382.414	3.251	30	50	GGEA	
C[C@H]([C@@H](O)c1ccc(O)cc1)n1cc(-c2ccc(C#CC(C)(C)O)cc2)nn1	91690947	AQTSJHOKWYQQLA-QVKFZJNVSA-N	377.444	3.068	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NC[C@@H](c2cccnc2)N2CCCCC2)c1	1506420019	QMUHMOFAEOHYIK-QFIPXVFZSA-N	391.515	3.161	30	50	GGEA	
Cc1cc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc(C)c1Cl	5094397	WHJFYWUTBLLOKR-UHFFFAOYSA-N	391.811	3.302	30	50	GGEA	
N#Cc1ccc(C(=O)NCc2nnc3ccc(-c4ccc(Cl)cc4)nn23)cc1	169781158	LCTRULUOXKITDM-UHFFFAOYSA-N	388.818	3.246	30	50	GGEA	
C=CCOc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1	4810410	YOWFDTNNFXDUFA-HXUWFJFHSA-N	377.444	3.196	30	50	GGEA	
C=CCN1C(=O)/C(=C2/C(=O)N(C)c3ccc(Br)cc32)SC1=S	4825134	TZVGTUALNAVNKU-QXMHVHEDSA-N	395.303	3.183	30	50	GGEA	
COc1cc(F)c([C@@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)cc1OC	328618916	FEUXEQLUVBNZER-SEDUGSJDSA-N	377.416	3.372	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC([C@H](O)c3cccs3)CC2)c1	1506400361	FOWSTRFCRGMURU-FQEVSTJZSA-N	383.513	3.456	30	50	GGEA	
COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccccc2)NC1=O	12378861	CCPGVHWHTKEMKG-YXUUZYBBSA-N	396.472	3.036	30	50	GGEA	
Cc1nc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n(C[C@H]2CCCO2)c1C	252452876	KIVHEYGUGXUMIF-GPMSIDNRSA-N	378.542	3.214	30	50	GGEA	
COc1ccccc1CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21	230023415	AQSSCMNLIVYIHH-ULOCFDLRSA-N	385.504	3.312	30	50	GGEA	biogenic
N#Cc1ccccc1N1CCN(Cc2cnc(NCc3ccccc3)nc2)CC1	826797248	OTPDMMIKYYKWCN-UHFFFAOYSA-N	384.487	3.283	30	50	GGEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1OC	19849681	MSWQHIBHMQVTTJ-UHFFFAOYSA-N	383.444	3.413	30	50	GGEA	
C[C@@H]1C[C@H](/N=C(/O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)CN1Cc1ccccc1	329588686	ZBNSUVUNWFNQBO-ISBZZHQGSA-N	383.536	3.237	30	50	GGEA	
COc1ccc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c(OC)c1	239302612	FMBYCPFMBKMTOE-XWDORNJCSA-N	392.415	3.213	30	50	GGEA	
C#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1nc2sc3ccccc3c2c(=O)[nH]1	5297556	BXFNEDHPAAVTNC-OEAKJJBVSA-N	389.396	3.495	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)cc1	13004905	MFTVZCVQAFKWCV-IBGZPJMESA-N	381.428	3.315	30	50	GGEA	
C=CC(=O)Nc1cccc(C(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)c1	1875299173	BOYOLRMQTZYFQS-UHFFFAOYSA-N	382.269	3.215	30	50	GGEA	
CCc1c(C)sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1C#N	815195	YMEOZKQAJDLKHI-UHFFFAOYSA-N	376.392	3.427	30	50	GGEA	
COc1cccc(OC[C@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)c1	1506400093	IACLAJHYZDDVLC-KRWDZBQOSA-N	397.471	3.342	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1	17159846	QIOLDSLRFNSBLF-IBGZPJMESA-N	382.435	3.274	30	50	GGEA	
CC(C)(C)C(=O)Cn1nc(-c2cc[n+](CC(=O)C(C)(C)C)cc2)oc1=S	2597850	GCFWPUFWTAAKAU-UHFFFAOYSA-N	376.502	3.390	30	50	GGEA	
CC[C@@H](NS(=O)(=O)N(CC)C[C@H](C)C#N)c1ccccc1OC(F)F	252491871	LXYIWPWINQWYOD-TZMCWYRMSA-N	375.441	3.055	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1cccs1	97967094	KPQPCBUXDKULRJ-KRWDZBQOSA-N	394.456	3.008	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1	6785947	BXNCUINUNKITPE-LJQANCHMSA-N	399.418	3.449	30	50	GGEA	
O=C(Nc1ccc(F)cc1)c1cnn2c1C[C@@H](C/N=C(/O)c1cccnc1)CC2	328603986	HZWJZHHKIHMRLQ-AWEZNQCLSA-N	393.422	3.237	30	50	GGEA	
CCc1nc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2C)[nH]c(=O)c1C#N	5239027	YNTSGHYJJJJVAB-SNVBAGLBSA-N	376.869	3.285	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(CC(=O)N3C[C@@H](C)OC[C@H]3C)c2)N=N1	1875387334	CDUHOKYELOQGSZ-IAGOWNOFSA-N	396.491	3.159	30	50	GGEA	
Cc1ccc(-n2nc(C(=O)Nc3ccc(F)cc3C#N)ccc2=O)cc1Cl	225459541	IBCKVZWPPMFHPW-UHFFFAOYSA-N	382.782	3.457	30	50	GGEA	
CCn1c2ccccc2c2nnc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc21	36034643	BHQIKEBHIRZJMP-VXLYETTFSA-N	377.364	3.059	30	50	GGEA	
COc1cc(Cl)cc(CN2CCN(c3ccccc3C#N)C(=O)C2)c1OC	82133680	NZXACIWNTUXYOS-UHFFFAOYSA-N	385.851	3.078	30	50	GGEA	
CCOc1ccc(NC(=O)NC2CCN(C(=O)C3CCCC3)CC2)cc1C#N	299795912	MTHHLLCCDGTASX-UHFFFAOYSA-N	384.480	3.260	30	50	GGEA	
O=C1c2ccccc2C(=O)N1/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1	15856923	VBSKJTPMZYYRCK-ZBJSNUHESA-N	390.420	3.118	30	50	GGEA	
C=CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	170172031	NDUYAGLANMHJHF-UHFFFAOYSA-N	391.102	3.343	30	50	GGEA	
N#Cc1ccccc1N1CCN(C(=O)CCSCc2ccccc2)CC1=O	82120624	MJBCJAOADMJJPH-UHFFFAOYSA-N	379.485	3.057	30	50	GGEA	
C=CCC[C@@H](Nc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1)c1ccccc1	189960694	YHINZKZVUGXWQZ-LJQANCHMSA-N	399.516	3.072	30	50	GGEA	
CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1	14163159	LRFKWQGGENFBFO-IBGZPJMESA-N	387.457	3.321	30	50	GGEA	in-vitro
CC1(C)[C@@H](OCc2ccccc2)C[C@H]1/N=C(/O)N1CCO[C@]2(CCCOC2)C1	329431407	HUFTXDOGFUTSAZ-XQBPLPMBSA-N	388.508	3.166	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(F)c(S(=O)(=O)NC(C)(C)C)c2)N=N1	2325892529	QNUNLYHNWCLYIR-UHFFFAOYSA-N	394.472	3.197	30	50	GGEA	
CC(=O)N1CCN(C(=O)C/N=C(/O)CCC2CCCC2)CC12CCCCC2	328941942	FLKMBKFREGCPAW-UHFFFAOYSA-N	377.529	3.307	30	50	GGEA	
Cc1ccc(NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)c(C)c1	170005263	QYXBCISOZALAED-UHFFFAOYSA-N	387.310	3.403	30	50	GGEA	
CC(C)[C@H](/N=C(/O)c1ccccn1)C(=O)N1[C@H]2CC[C@H]1CC(c1ccnn1C)C2	328762961	ZQZFWKLGAVUMST-ZWOKBUDYSA-N	395.507	3.082	30	50	GGEA	
COCCN1CCC[C@@H](CNC(=O)c2ccc(-c3ccccc3C#N)cc2)C1	426359571	DPPHAGIOOMLBPW-SFHVURJKSA-N	377.488	3.313	30	50	GGEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5445706	HWZHNGBFLPUYSJ-UYAOXDASSA-N	393.439	3.453	30	50	GGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1	100074353	HZERHYRRUCVMGY-OXQOHEQNSA-N	396.487	3.408	30	50	GGEA	
C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@@H]1C(=O)Nc1cccc(C#N)c1	248329307	DEZBWTMTCQZVAI-CGRMTHRGSA-N	399.450	3.120	30	50	GGEA	
Cc1cc(Nc2n[nH]c(NS(=O)(=O)c3ccc(F)cc3)c2C#N)ccc1F	3997661	WOHSIBUPWQIPMC-UHFFFAOYSA-N	389.387	3.412	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1	19770240	UKVXRONDAJVAQF-BTYIYWSLSA-N	396.487	3.408	30	50	GGEA	biogenic
CN(C)c1ncc(C/N=C(/O)[C@H]2CCn3c(cnc3C3CCCCC3)C2)n1C	329425588	GUIWMSUILJUHIK-INIZCTEOSA-N	384.528	3.449	30	50	GGEA	
COc1ccccc1C(=O)ON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O	59596496	AHVRMFQPEDDFDF-UHFFFAOYSA-N	392.323	3.125	30	50	GGEA	
COCCC/N=C(/NCC[C@H]1CCCO1)[C@@H](C#N)c1nc(C(C)C)cs1	240668188	HMURVMUDFVZVRQ-HZPDHXFCSA-N	378.542	3.467	30	50	GGEA	
Cn1c(CN2CCCCC2)nnc1C1CCN(Cc2cccc(C#N)c2)CC1	96130680	OFGHSWJIXZRLRR-UHFFFAOYSA-N	378.524	3.052	30	50	GGEA	
C/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S	4567994	FGQKVYNXBLFFDQ-HJGVYBFFSA-N	381.457	3.230	30	50	GGEA	
CSc1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1	4718123	IRHAYLWKTSSRTQ-UHFFFAOYSA-N	396.501	3.123	30	50	GGEA	
O/C(=N/[C@H]1CCCN(CC(F)(F)F)C1)c1cc(Br)ccc1O	328596552	BRFCOQUGKDGTSC-JTQLQIEISA-N	381.192	3.486	30	50	GGEA	
CC1(C)CC(N/C(O)=N/[C@@H]2CCc3nc(C(C)(C)C)cn3C2)CC(C)(C)N1	329274596	KNUHEYOUPXXRDP-CQSZACIVSA-N	375.561	3.308	30	50	GGEA	
CC1(C)CC(=O)C=C(C(=O)N2CCO[C@H](Cc3cccc4ccccc34)C2)O1	14964666	QOIHBSAHCOJIJJ-LJQANCHMSA-N	379.456	3.262	30	50	GGEA	
N#CCCOCCN1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952891864	JKVVWQYKJNASOI-QGZVFWFLSA-N	380.370	3.173	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1	628421	VEPFEJSHJIBGSU-IBGZPJMESA-N	385.460	3.481	30	50	GGEA	
C=CCOc1ccccc1C(=O)N1CCC(Cc2nnc(SC)n2C)CC1	55243553	XFGUCFLHRLGGNK-UHFFFAOYSA-N	386.521	3.197	30	50	GGEA	
Cc1cccc(-c2cncc(/C(O)=N/C3CCN([C@H]4CCN(C)C4=O)CC3)c2)c1	329346537	VFQQHOMUWLHXBE-NRFANRHFSA-N	392.503	3.057	30	50	GGEA	
N#Cc1ccc(N2CC[C@@H](C(=O)Nc3nc4c(cc3C#N)CCCC4)C2)c(F)c1	289267641	OUWLGURMAOCDCU-MRXNPFEDSA-N	389.434	3.308	30	50	GGEA	
OCCC#Cc1ccc(CN2CCC[C@](CO)(CCOc3ccccc3)C2)cc1	11842467	GRUXYELPYKJTLB-VWLOTQADSA-N	393.527	3.464	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1cccc(OC)c1	4943636	CHUYBFZAIIFTAQ-UHFFFAOYSA-N	379.416	3.339	30	50	GGEA	
N#CC1(CS(=O)(=O)N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)CCCC1	333128143	HNSRZRFTOMQISX-AWEZNQCLSA-N	394.459	3.081	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCOC[C@H]2c2nc(-c3cccs3)no2)N=N1	1875369063	OXAARSJQJLZGHX-ZDUSSCGKSA-N	385.449	3.054	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O	4890725	CMBDFWDQHZVIPJ-UHFFFAOYSA-N	396.428	3.222	30	50	GGEA	
C#CCn1cc(/C=C2\C(=O)N=C(O)N(c3ccc(C)cc3)C2=O)c2ccccc21	8739186	FGRAYFDBWIZBCW-CPNJWEJPSA-N	383.407	3.454	30	50	GGEA	
Cc1ccccc1-n1nc(C)c2c1NC(=O)C[C@@H]2c1cc(C#CCO)cs1	65506125	RRNXIOOPXSCAJJ-MRXNPFEDSA-N	377.469	3.369	30	50	GGEA	
COc1ccccc1CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@]34O[C@H]4[C@@H]21	252693522	DNRINTCEPXFLKL-BBNHKFCESA-N	399.531	3.353	30	50	GGEA	biogenic
CCN(C(=O)[C@H]1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1)c1cccnc1C	410811326	KWPHRTPQMPMTBF-HNNXBMFYSA-N	382.851	3.321	30	50	GGEA	
CC(=O)N(Cc1cncnc1)[C@H]1CCCN([C@@H](C)c2ccc(C#N)cc2)CC1	328631217	KGVLYEKBFHAYIB-JTSKRJEESA-N	377.492	3.312	30	50	GGEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	13549369	FRPSQMMGZBDXSP-MRXNPFEDSA-N	395.327	3.267	30	50	GGEA	
COc1ccc(/C=N/N=c2/[nH]c(-c3ccc4c(c3)OCCO4)cs2)cc1OC	16959619	LGPWYAMQKHORAH-SRZZPIQSSA-N	397.456	3.466	30	50	GGEA	
N#C/C(=N\Nc1ccccc1[N+](=O)[O-])c1nc2sc3ccccc3c2c(=O)[nH]1	5297561	GUHXLZMIFGDGSW-FSJBWODESA-N	390.384	3.386	30	50	GGEA	
CCc1cc(C#N)c(NC(=O)[C@@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)s1	151353144	LPOKLWCVSKKHGL-GOSISDBHSA-N	398.463	3.488	30	50	GGEA	
COc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(OC)c1OC(C)=O	1251350	KNWGYKQWHSVXAE-RGVLZGJSSA-N	398.444	3.432	30	50	GGEA	
COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1O	19549389	JTLDDIHGTHJCPV-LPYMAVHISA-N	389.883	3.215	30	50	GGEA	
N#Cc1ccc(OCc2cccc(C(=O)N3N=CC[C@@]3(O)C(F)(F)F)c2)cc1	6828799	RICNOGVUDKCODK-GOSISDBHSA-N	389.333	3.220	30	50	GGEA	
Cc1c(NC(=O)CC2=C(c3ccccc3)CCC2=O)c(N2CCCC2)nn1C	1506419321	ZBOLBAZXZAMBFD-UHFFFAOYSA-N	378.476	3.474	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC	19300858	LEYOUFPUSBETTA-IBGZPJMESA-N	385.460	3.481	30	50	GGEA	
CNC(=O)c1cc2cc(NC(=O)N3CCc4c(CC#N)cccc4C3)ccc2[nH]1	1466395653	NCVQCTWBIRNNFM-UHFFFAOYSA-N	387.443	3.184	30	50	GGEA	
CCc1nc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)[nH]c(=O)c1C#N	5239036	CNYUDFKMHOKCPB-VIFPVBQESA-N	396.394	3.342	30	50	GGEA	
Cc1nsc(N2CCC([C@@H](C)NC(=O)CCc3ccncc3)CC2)c1C#N	1775990658	GZIXIPKJOLVDLH-CQSZACIVSA-N	383.521	3.072	30	50	GGEA	
O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)c1ccccc1	2976327	FWZBUDICXFNCAA-UHFFFAOYSA-O	397.401	3.388	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(O)c1	4820035	QEBWRZDINWIMGK-LJQANCHMSA-N	381.428	3.315	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)c(Cl)c1	13519321	ZEPMZIVJWHYAGI-FLBPPNCPSA-N	382.243	3.249	30	50	GGEA	
CCO[C@H]1C[C@](O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1	299817814	UYEGQRIXYLIQFR-ILMFXRJHSA-N	380.525	3.373	30	50	GGEA	biogenic
COc1ccc2nc(N/C(N)=N/C(=O)Cc3ccc(Cl)cc3)nc(C)c2c1	5061634	LLQRXJKKNDWGJD-UHFFFAOYSA-N	383.839	3.096	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)c1cn(C[C@@H]2COc3ccccc3O2)nn1	14959386	YTTOHEVOUJAPAP-QGZVFWFLSA-N	394.475	3.245	30	50	GGEA	
CC(C)/N=C(/O)c1cnn2c1C[C@H](C/N=C(/O)c1cccnc1NC(C)C)CC2	328606238	QUKQFYLFZYFUIL-OAHLLOKOSA-N	398.511	3.379	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C	257348687	HYPKNITXJMDRAR-WNSOBVFPSA-N	390.520	3.270	30	50	GGEA	
C=CCC1(C(=O)NC[C@@]2(C)CN(c3ncnc4c3CCCCC4)CCO2)CCC1	1775992900	WAXKZTLKYWJYPR-QFIPXVFZSA-N	398.551	3.203	30	50	GGEA	
CC(=O)Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1	2775151	JQHLQJANYPKRLE-UHFFFAOYSA-N	393.519	3.039	30	50	GGEA	
C/C(=N\NC(=S)Nc1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1	17081201	MIRCIKMYQDHTJO-YBFXNURJSA-N	396.925	3.422	30	50	GGEA	
Cc1cccc(/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)c1	4685133	DUVMZIQFVJOMTG-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2cncnc2)C1	328605198	MJBOTESIVVQSOU-GOSISDBHSA-N	390.491	3.366	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc([N+](=O)[O-])c1	1103987	YCECQZYWHGLGIW-QGZVFWFLSA-N	376.368	3.336	30	50	GGEA	
CC1=CC(=O)C=C(C)C1=NOC(=O)c1ccccc1I	1184728	ZVXCMRUKAUUPAA-UHFFFAOYSA-N	381.169	3.279	30	50	GGEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)c1ccc(OC)c(Cl)c1)CC2	92066314	ONNCFNJLILIUCH-UHFFFAOYSA-N	376.884	3.379	30	50	GGEA	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)COc1cccc2ccccc12	13154595	VRLSGEDZDKHACO-UHFFFAOYSA-N	379.372	3.185	30	50	GGEA	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc(OC)c1OC	1117285	UTLANNGZSHBNMB-SFHVURJKSA-N	382.416	3.223	30	50	GGEA	
C=C[C@@](C)(O)CCC[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(CC)cc2)CC1	2325806728	CTNADGANWGLNMP-WZONZLPQSA-N	386.536	3.277	30	50	GGEA	
Cc1cc(N2CCC(/N=C(/O)[C@]3(C)CCCN3C(=O)c3ccccc3)CC2)n[nH]1	330000117	VYHFWDAOIPOYLA-QFIPXVFZSA-N	395.507	3.338	30	50	GGEA	
C=CCCC(=O)N1CC(=O)N(c2cccc(OC)c2)C[C@H]1Cc1ccccc1	82160884	DEWTWBXOFHOWMC-HXUWFJFHSA-N	378.472	3.448	30	50	GGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)ccc1O	12843910	MVOGYRSTYSNPPO-UWSDUSPXSA-N	389.864	3.218	30	50	GGEA	
Oc1ccc(Br)cc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12	4577527	YSDSXGYGWQGOAL-QGMBQPNBSA-N	383.209	3.420	30	50	GGEA	
CC[C@@H](NS(=O)(=O)N(CC)C[C@@H](C)C#N)c1ccccc1OC(F)F	252491868	LXYIWPWINQWYOD-GXTWGEPZSA-N	375.441	3.055	30	50	GGEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C)cc2C)cc1	17078481	AAUNSRIEJOOBPQ-MTJSOVHGSA-N	384.461	3.015	30	50	GGEA	
CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(Br)cc1	1189214	VPJDPUMGGLQZTA-RQZCQDPDSA-N	381.299	3.302	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1)c1ccco1	4312735	TUNRVTPCNDFOQX-SFHVURJKSA-N	395.390	3.284	30	50	GGEA	
Cc1ccc(CNC(=O)C(=O)Nc2ccc(F)cc2C#N)c(OC(C)(C)C)c1	151704659	UUPKVTBTAKCBII-UHFFFAOYSA-N	383.423	3.438	30	50	GGEA	
CCOC(=O)/C(=N/Nc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1	721631	WXIKHXMAYWQWFH-SILNSSARSA-N	380.853	3.411	30	50	GGEA	
COc1cc(C#N)ccc1OCCN1CCC[C@H]1c1nc2c(n1C)CCCC2	275896080	IBARXCQGGSXDSS-IBGZPJMESA-N	380.492	3.395	30	50	GGEA	
Cc1cc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc(C)c1Cl	5094714	IDVBXRLKWBRADK-UHFFFAOYSA-N	377.784	3.108	30	50	GGEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	19788392	OCPCHHQUODBPFP-HXUWFJFHSA-N	394.471	3.225	30	50	GGEA	
COc1ccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)cc1	3041132	XIHJJCFLZNOLML-UHFFFAOYSA-N	385.471	3.443	30	50	GGEA	
C=C(Cl)Cn1c(=O)c(CNCCn2nc(C)cc2C)cc2ccc(F)cc21	14996281	LEIHBWMMCYZBCX-UHFFFAOYSA-N	388.874	3.496	30	50	GGEA	
Cn1ccc(C(=O)Oc2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)n1	1430369	FSJFRVRGFYEHKX-UHFFFAOYSA-N	392.440	3.313	30	50	GGEA	
COC(=O)[C@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccccc1	5209720	PBHSIXKXNKXLIX-CTJICSLTSA-N	395.242	3.467	30	50	GGEA	
CC(C)(C)OC(=O)N1CC[C@](C)(/C(O)=N/CCCc2nc3cccnc3[nH]2)C1	328591569	ONDXGQDHYFEVEJ-FQEVSTJZSA-N	387.484	3.494	30	50	GGEA	
Cc1ccccc1OC/C(O)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1	328603978	HYZWLAPFYHLZBU-HRAATJIYSA-N	398.507	3.452	30	50	GGEA	
C[C@H](NC(=O)N1CCC(Oc2ccc(C#N)cc2F)CC1)c1ccnc(O)c1	458827513	CLJMHKVWVMVCDW-ZDUSSCGKSA-N	384.411	3.112	30	50	GGEA	
Cc1ccccc1CCN1CCC[C@H](CN(C)C(=O)c2cc(C#N)cn2C)C1	95510003	QICGIZSNVKTMAZ-LJQANCHMSA-N	378.520	3.232	30	50	GGEA	
COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	4577716	BZDPCPBQAGPYDX-CJLVFECKSA-N	395.511	3.307	30	50	GGEA	
CC(C)N1CCCC[C@H]1CNC(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1	1875366744	KBSIAMZMKDPXIU-IRXDYDNUSA-N	379.354	3.127	30	50	GGEA	
Cc1ccc(OCCOCCOc2ccc(/C=N/n3cnnc3)cc2)cc1C	2969706	XGENUJBETQZYCA-ZVHZXABRSA-N	380.448	3.252	30	50	GGEA	
CCOC(=O)[C@@](C)(/N=C(/O)CCc1cc(OC)ccc1OC)c1cccnc1	328595029	IWFSHGJJQCZEAV-NRFANRHFSA-N	386.448	3.466	30	50	GGEA	
N#Cc1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	245226826	NDWSIEKUAPQMGA-MEZZYSDDSA-N	383.407	3.205	30	50	GGEA	
Cc1ccc(C(C)(C)C)cc1S[C@H]1C/C(=N/NC(N)=S)[C@H]2OC[C@H]1O2	826853464	IWSHBYRABQSLRS-JHXJDPHWSA-N	379.551	3.088	30	50	GGEA	
CC(C)/N=C(/O)c1cnn2c1C[C@H](CNC(=O)c1ccc3c(c1)CCCC3)CC2	328605259	MWYZKSUJMFMIPE-MRXNPFEDSA-N	394.519	3.467	30	50	GGEA	
N#Cc1ccc(CN2CCC3(CCC(=O)N(CCc4ccccn4)C3)CC2)cc1	91364493	KIDLPIBKESBAHL-UHFFFAOYSA-N	388.515	3.401	30	50	GGEA	
COc1nc(C)c(-c2cccc(C(=O)NC[C@H](C)n3ccnc3)c2)c(C)c1C#N	534655186	XVLKOQQTIFRWJY-AWEZNQCLSA-N	389.459	3.433	30	50	GGEA	
CC1=NN(C(=O)Cc2ccccc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	4018067	QSTPDXFTZFCCFH-GFCCVEGCSA-N	386.267	3.359	30	50	GGEA	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)n3ccccc3nc2=O)cc1	205949551	CROFTXNPTCXKAN-QGZVFWFLSA-N	394.427	3.050	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCC[C@H](c3nccn3Cc3cscn3)C2)c1	95509095	PHYXTXPPYFDANP-KRWDZBQOSA-N	377.473	3.279	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1)c1cccs1	1470337	XYQUGEOINBYPPE-QGZVFWFLSA-N	394.456	3.008	30	50	GGEA	
COc1cccc([C@@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)c1OC	239038959	FEVYSYBMYNALQF-STRKUORWSA-N	392.415	3.213	30	50	GGEA	
Cc1cccc(C(=O)N2CCC([C@@H]3OCC[C@H]3Nc3ccc(C#N)cn3)CC2)c1	888103505	KGEMHSOUUCEGAM-IRLDBZIGSA-N	390.487	3.384	30	50	GGEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1	1218166	WZZOICIJLLNNBZ-UHFFFAOYSA-N	397.796	3.166	30	50	GGEA	
CCCc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N	19808923	IOWOQHPRCPCINP-UHFFFAOYSA-N	377.492	3.446	30	50	GGEA	
CC(C)c1ccc(OCC(=O)O/N=C(\N)c2cccnc2)c(Br)c1	4178336	CWQRSVBBKSVQPT-UHFFFAOYSA-N	392.253	3.210	30	50	GGEA	
COc1ccc(C(=O)[C@@H](C)[n+]2ccc(-c3nnc4n3CCCCC4)cc2)cc1	1904492	GOCRPMBGERREAJ-MRXNPFEDSA-N	377.468	3.412	30	50	GGEA	
CN(Cc1cc(-c2ccncc2)no1)C(=O)c1cccc(C#CC(C)(C)O)c1	1506406343	JPIVQSXWMHEQEB-UHFFFAOYSA-N	375.428	3.131	30	50	GGEA	
C=CCCC(=O)N1CCC(n2nccc2NC(=O)c2ccc(OC)cc2)CC1	12572815	OXOLTWGLNVZOLL-UHFFFAOYSA-N	382.464	3.274	30	50	GGEA	
C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccncc1	10300851	YPGZOXILLGDOJZ-GFCCVEGCSA-N	386.506	3.410	30	50	GGEA	
N#Cc1ccsc1NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1	20435980	CYQHDRBHQLHUJP-UHFFFAOYSA-N	392.887	3.169	30	50	GGEA	
Cc1cccnc1C/N=C(/O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1	328631325	KHWCPGOWXQGJMX-KRWDZBQOSA-N	382.512	3.232	30	50	GGEA	
CCOC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1/C=C/c1ccccc1	951723480	SFJQYHZRUPIOOM-MDZDMXLPSA-N	381.457	3.186	30	50	GGEA	
Cc1ccccc1-n1ncc([C@H](C)NC(=O)c2cc(C#N)c(O)nc2C)c1C	91656698	IEIIFOJDOUYCKP-AWEZNQCLSA-N	375.432	3.261	30	50	GGEA	
CCOC(=O)SC1=N/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)S1	6491987	VXLIBOSMWAUBEK-BAQGIRSFSA-N	382.375	3.184	30	50	GGEA	
C=CCOc1ccccc1CN1CCC[C@@H](n2cc(C(=O)N(CC)CC)nn2)C1	11910575	GIQBADQNIHQCGN-LJQANCHMSA-N	397.523	3.162	30	50	GGEA	
C=CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O	1442448	OFCYIVPBKHITGV-QGZVFWFLSA-N	385.370	3.317	30	50	GGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(CC)c1C	2770136	FJKIEWNQQRYFIB-QGZVFWFLSA-N	387.480	3.010	30	50	GGEA	
Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)/C(O)=N/[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)o1	329916685	QJOADMFPBYYYJT-TYNWYWJLSA-N	393.507	3.355	30	50	GGEA	
COc1cc(NC(=N)N/N=C/COc2c(C)cccc2C)cc(OC)c1OC	43761380	PDAVSIXDBXTFAB-LSFURLLWSA-N	386.452	3.330	30	50	GGEA	
CNC(=O)c1ccc([C@H]2CCCCN2C/C(O)=N/Cc2sccc2C)n1C	328646988	SZVAEUOQPMBEPO-MRXNPFEDSA-N	388.537	3.438	30	50	GGEA	
COC(=O)[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1	5209669	CZJGRBUVNJRWNB-PPAWOMOGSA-N	395.242	3.467	30	50	GGEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)NCCC(C)C)nc2c1=O	72425989	BDYGNDLCNKBHFS-UHFFFAOYSA-N	382.464	3.335	30	50	GGEA	
CCn1cc([C@@H]2C(C(=O)c3ccco3)=C(C(F)(F)F)Nc3ncnn32)c(C)n1	20607166	YAOAKOHQYJHKOD-CYBMUJFWSA-N	392.341	3.110	30	50	GGEA	
C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1	2168125	QLLIXOARRIVPGI-RGEXLXHISA-N	378.453	3.360	30	50	GGEA	
C/N=C(/Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	95531866	ZOLNFCCSQGKUKD-MRXNPFEDSA-N	387.436	3.297	30	50	GGEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	100530105	NUFOTTDVOQMOLQ-UJNQXNEFSA-N	391.383	3.304	30	50	GGEA	
CCc1nccn1CCC(=O)N1CCC[C@@H](COc2ccc(C#N)cc2OC)C1	1857736925	RHHUPEYCAGUVGK-GOSISDBHSA-N	396.491	3.033	30	50	GGEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](CN2CCCC[C@H]2C)C1	246781188	QBTZKXMGHKTHOY-IEBWSBKVSA-N	375.538	3.142	30	50	GGEA	
C=CCS(=O)(=O)N1CCC(CCCc2ccccc2)(C(=O)OCC)CC1	12024966	KTHJWTSDTNOBTD-UHFFFAOYSA-N	379.522	3.170	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCc2cccnc2)C1	1857734366	QHGZDRSNSKEXQB-LJQANCHMSA-N	379.460	3.212	30	50	GGEA	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3sccc3C)NC2=O)cc1	3890672	CQVAPEJGKLQCMB-LEBHLANCSA-N	386.502	3.315	30	50	GGEA	
COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C#N)n1C	6147666	XTNLSWHHIRZMOC-UHFFFAOYSA-N	379.445	3.093	30	50	GGEA	
N#Cc1ccc(N2CCC(NCCN3CC[C@H](c4ccccc4)C3)CC2)nc1	95525150	DEYGTXHHUUQKBX-NRFANRHFSA-N	375.520	3.001	30	50	GGEA	
O=C(ON1C(=O)CN(C(=O)c2ccccc2)[C@H]1c1ccccc1)c1ccccc1	23279802	XZFLLQFHRPSWTI-OAQYLSRUSA-N	386.407	3.442	30	50	GGEA	
COc1ccc(N/C(O)=N/c2c(C)n(-c3ccccc3)c(=O)n2C)cc1OC	1067365	UGWVKRUPRPWEHL-UHFFFAOYSA-N	382.420	3.159	30	50	GGEA	
C[C@@H]1C=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]1C(=O)Nc1cccc(C#N)c1	248329309	DEZBWTMTCQZVAI-PSOYPTMXSA-N	399.450	3.120	30	50	GGEA	
C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1	12073573	DTCUUXJSQWMECS-KRWDZBQOSA-N	390.911	3.078	30	50	GGEA	
N#Cc1ccc(C(=O)N2[C@H]3CC[C@@H]2[C@](Cc2ccccc2)(C(=O)NC2CC2)C3)cc1	1857675594	ATIMLHUPRSZEOM-SGIRGMQISA-N	399.494	3.443	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC[C@@H](C(=O)N3CCOC4(CCCCCC4)C3)C2)n1	120310794	NHQMXFDBMIRQMA-HXUWFJFHSA-N	396.535	3.430	30	50	GGEA	
N#Cc1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccccc3)o2)cc1	4652408	DYWBBCSUVKBETB-BKUYFWCQSA-N	381.413	3.043	30	50	GGEA	
CCCCN1CCc2[nH]cnc2C12CCN(C(=O)c1cccc(C#N)c1)CC2	91391354	AEQQIIUVFYKPFH-UHFFFAOYSA-N	377.492	3.071	30	50	GGEA	
Cc1ccccc1N1CC[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2Cl)C1	826776988	JMMZYTGJZMXQEZ-INIZCTEOSA-N	389.908	3.325	30	50	GGEA	
COc1cc(C)c(S(=O)(=O)Nc2nnc(-c3cccc(C#N)c3)o2)cc1C	170617426	OXODBZXUENFYGP-UHFFFAOYSA-N	384.417	3.035	30	50	GGEA	
C=C(C)CN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21	1067015	KPHRGEGPTVYGOA-QFIPXVFZSA-N	381.428	3.087	30	50	GGEA	
C=CCOc1cc(Cl)c(CN2CCN(C(=O)c3ccc[nH]3)CC2)cc1OC	820491566	UAOUVQIMHGSFBA-UHFFFAOYSA-N	389.883	3.200	30	50	GGEA	
C=CCc1c(C)nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O	5095284	PEGSWRKKZOUGCT-UHFFFAOYSA-N	394.294	3.300	30	50	GGEA	
C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)C2CC2)n1C	12217311	JLWURCLQGZFUBK-OAHLLOKOSA-N	376.913	3.470	30	50	GGEA	
C=CCCC(=O)NC[C@H]1Cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c2O1	14879551	KQSXFXJVHLVYJF-QGZVFWFLSA-N	385.485	3.143	30	50	GGEA	
COc1cc(-c2nc(CNC(=O)c3cc(F)cc(C#N)c3)c(C)o2)ccc1O	1857676351	GBXQIWMQQRFUHH-UHFFFAOYSA-N	381.363	3.305	30	50	GGEA	
N#Cc1ccc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3ccc(Cl)cc3F)C2)cc1	1857704590	YOHATWOKYGGMFF-JKSUJKDBSA-N	385.826	3.432	30	50	GGEA	
Oc1nc(=N/N=C2\CCC[C@@H]2c2cccc(C(F)(F)F)c2)nc2[nH][nH]cc1-2	1875253961	BUDSBSHYWPKOBP-AWQSTVIQSA-N	376.342	3.186	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCO[C@H]2c2cnn(Cc3ccccc3)c2)N=N1	2325891538	NIOWZCFDUJZBKN-UXHICEINSA-N	391.475	3.091	30	50	GGEA	
C#CCCC1(CCC(=O)N(C)[C@H](C)[C@@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892568	RZPBEKQMGKLYKN-QUCCMNQESA-N	382.508	3.090	30	50	GGEA	
COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1	4828842	PZHCWLUGSVSOBA-UHFFFAOYSA-N	380.429	3.271	30	50	GGEA	
C=CCC(C)(C)CN1C[C@@H]2[C@H](CNC(=O)COCCCC)[C@H]3CC[C@]2(C1)O3	1857719787	ULECLXTYVAVZJQ-JZJXAQOMSA-N	378.557	3.001	30	50	GGEA	
C[C@H](Oc1ccccc1)C(=O)N1C[C@@H](Nc2cc(C#N)ccc2[N+](=O)[O-])C[C@@H]1C	1875341610	ZRFLDDSNNGZQDU-ZOBUZTSGSA-N	394.431	3.335	30	50	GGEA	
CC1(C)OB(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)OC1(C)C	1775956381	UKCRPTAZKBLMQL-UHFFFAOYSA-N	388.088	3.437	30	50	GGEA	
N#Cc1cc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])cc1C#N	4629032	PHSYVHQQWOOSCE-UHFFFAOYSA-N	391.475	3.429	30	50	GGEA	
C#CCCC1(CCC(=O)N2C[C@H](CCN3CCCC3=O)c3ccccc32)N=N1	2325892606	UCWDQBHJGSVOHW-KRWDZBQOSA-N	378.476	3.485	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccco1	2522888	KPTPPGFFPXLWGX-UHFFFAOYSA-N	384.417	3.184	30	50	GGEA	
C=CCCC(=O)N1CCC2(CC1)CN(CCCN(C)C1CCCCC1)C(=O)O2	77378466	CKCLBECYMVOTIA-UHFFFAOYSA-N	391.556	3.421	30	50	GGEA	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)COc1ccc2ccccc2c1	13154216	HJVUWNJZEYCTRZ-UHFFFAOYSA-N	379.372	3.185	30	50	GGEA	
CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCC(=O)Nc1ccccc1	13914998	HGPBZSPKGFAEJN-BOPFTXTBSA-N	380.400	3.419	30	50	GGEA	
Cc1ccc(Cl)c(S(=O)(=O)N2CC(/N=C(/O)C3CCC3)C2)c1Cl	330178184	LKTHRKZNPLDCCZ-UHFFFAOYSA-N	377.293	3.431	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H](C(=O)N2CCC(C)CC2)c2ccccc2)N=N1	1875382079	PYKYNNCTZJITRQ-FQEVSTJZSA-N	380.492	3.458	30	50	GGEA	
CN1CCO[C@@H]2CCN(C(O)=Nc3cccc(-c4ccc5c(c4)CCO5)c3)C[C@H]21	329011011	DOTXQIHLCLZCLN-IFMALSPDSA-N	393.487	3.239	30	50	GGEA	
Fc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	4199553	OXVIJKYZBOUHBQ-PXLXIMEGSA-N	383.475	3.437	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1	17138663	PYBNKPXIWYSNFV-SFHVURJKSA-N	383.375	3.269	30	50	GGEA	
CN1CCC[C@@H](NC(=O)C#CC2CC(NC(=O)OC(C)(C)C)C2)c2ccccc21	2325799438	YIZTXECVQPLZPD-FAFZWHIHSA-N	397.519	3.381	30	50	GGEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1	4987515	MLXGAGAZYATENN-NVXWUHKLSA-N	391.423	3.428	30	50	GGEA	
O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H](c1ccccn1)[C@H]1C[C@@H](O)C1	243885552	AACMBMORLUTNGW-SAHWJRBASA-N	376.456	3.217	30	50	GGEA	
O=C(Nc1cccc(F)c1)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	12155423	QAHMCXKEKRLMSY-FQEVSTJZSA-N	376.431	3.445	30	50	GGEA	
CCc1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N	19337973	OKNXXTCKCDWAQM-UHFFFAOYSA-N	390.424	3.051	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccncc1	778518	KGRSNRUBNPYBSE-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
C=CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1	2926615	YREGFINJJWEJSD-UHFFFAOYSA-N	390.530	3.214	30	50	GGEA	
Cc1ccc(C(=O)N[C@H](C(=O)Nc2nc3ccc(C#N)cc3n2C)C(C)C)cc1	170596012	RWBAETPVPZAWHP-IBGZPJMESA-N	389.459	3.147	30	50	GGEA	
Cn1c(C2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)nc2ccccc21	1506426484	HKBUKIXZNMWCQS-UHFFFAOYSA-N	391.471	3.309	30	50	GGEA	
CCN=C(NCCc1cc(OC)cc(OC)c1)NCCc1cc(C)ccc1OC	2325864428	OJNZIRWCGMQNBB-UHFFFAOYSA-N	399.535	3.361	30	50	GGEA	
N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	6729791	LXWJBYYAULAJQH-UHFFFAOYSA-N	376.391	3.315	30	50	GGEA	
Cc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3cccs3)NC2=O)c1C	6886745	IMYJGLCTSBDHPN-RPJLVFAOSA-N	386.502	3.315	30	50	GGEA	
CN(C)c1nccc([C@@H]2CN(c3ccc(C#N)cc3C(F)(F)F)CCO2)n1	366855764	GUTIXYZCOFWJIL-INIZCTEOSA-N	377.370	3.011	30	50	GGEA	
CCC(=O)N(c1ccccc1)C1CCN(C(=O)Nc2ccc(C#N)nc2)CC1	96140744	FDHKCFQXESZQKD-UHFFFAOYSA-N	377.448	3.393	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCCc1ccccc1)C2	14536590	WXTMTKWKVSKLGR-FQEVSTJZSA-N	392.547	3.385	30	50	GGEA	
C#CCOc1ccc(N(C(=O)C=C)[C@H](C(=O)NC(C)(C)C)c2cccnc2)cc1	1875387077	NBSZLWQQHBAOBC-NRFANRHFSA-N	391.471	3.269	30	50	GGEA	
CCc1cn2[nH]c(=NC3CCN(Cc4cccc(C#N)c4)CC3)cc(Cl)c2n1	2325859745	JEVSGWIIUABDTH-UHFFFAOYSA-N	394.910	3.315	30	50	GGEA	
N#Cc1ccccc1CN1CCC2(CCC(=O)N(CCc3ccccn3)C2)CC1	91644625	PIHKVBDZRWBRCD-UHFFFAOYSA-N	388.515	3.401	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1)c1ccccc1	6218279	LLUIBJIMZWUHST-QIWJOQEQSA-N	380.473	3.335	30	50	GGEA	
CCNC(=S)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	2521998	GRPQUUQCKJZJHP-AXBPCONUSA-N	383.473	3.132	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	2057124	QXNDFNFLCICUEE-SFHVURJKSA-N	375.852	3.498	30	50	GGEA	
Cc1ccc(/C(N)=N/OC(=O)c2cccc(I)c2)cc1	4898278	BQSDZVUIZWDQFP-UHFFFAOYSA-N	380.185	3.077	30	50	GGEA	
CCN(CC)CCn1c(=N)n(CC(=O)c2ccc(C#N)cc2)c2ccccc21	253470639	SZTFJYRQDRJSTN-UHFFFAOYSA-N	375.476	3.019	30	50	GGEA	
COc1cccn2ncc(C(=O)N3CC[C@]4(B5OC(C)(C)C(C)(C)O5)C[C@@H]4C3)c12	1776003024	RHDDIDUMNJVPOV-SZNDQCEHSA-N	397.284	3.041	30	50	GGEA	
N#Cc1c(NC(=O)c2cnn3cc(Br)cnc23)sc2c1CCC2	4810730	NHAJJXZYWKNZQS-UHFFFAOYSA-N	388.250	3.166	30	50	GGEA	
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O	27642596	CTPOHARTNNSRSR-RDCAGTMTSA-N	398.499	3.286	30	50	GGEA	in-man
CC/N=C(/O)C[C@H]1CCCCN1C(=O)CCC(=O)c1ccc(OC)c(OC)c1	328592360	CRDDSEXDYWXQMD-MRXNPFEDSA-N	390.480	3.414	30	50	GGEA	
CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1	371815733	JVNDMSCXSBGNNH-UFYCRDLUSA-N	375.476	3.144	30	50	GGEA	
CCCCc1ccc(S(=O)(=O)N/N=C\c2cccc(OCC)c2O)cc1	17076994	IOICLBSCEOVMJD-ZHZULCJRSA-N	376.478	3.446	30	50	GGEA	
CCCCNC(=O)[C@H](C#N)C(=O)[C@@H](C)Cc1ccc(F)c(Br)c1	132701214	JOZWGFITHOYPDP-WCQYABFASA-N	383.261	3.392	30	50	GGEA	
N#Cc1ccc(NC[C@H]2CC[C@H](NC(=O)[C@@H]3Cc4cc(F)ccc4O3)CC2)cn1	1875340606	KEBNNQYQAFPUHY-LFRPXUGBSA-N	394.450	3.183	30	50	GGEA	
Cc1cnc(N2C[C@@H](C#N)[C@@]3(C2)C(=O)Nc2ccccc23)nc1-c1ccccc1F	886038051	AYCFYWCIEXTQGT-IQMFZBJNSA-N	399.429	3.441	30	50	GGEA	
Cc1ccc([C@]23C[C@H]2CN(C(=O)CCc2c(C)nn(CCC#N)c2C)C3)cc1	2325782954	PFZRLVRJLYTDIS-NZQKXSOJSA-N	376.504	3.455	30	50	GGEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccnc2)s1	799363	DEKNPUBSYPNBBA-AWEZNQCLSA-N	396.428	3.432	30	50	GGEA	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Br	4916473	PZHVEXQEQSXGOO-SNVBAGLBSA-N	380.238	3.077	30	50	GGEA	
COc1cc(/C=C/C(=O)c2c(Br)cnn2C)cc(OC)c1OC	6925453	BSOCCQBTJBFVPR-AATRIKPKSA-N	381.226	3.105	30	50	GGEA	
C[C@H](Cn1ccnc1)/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1	328607379	VZNWLOTUYJMLSE-LJHODMEESA-N	383.427	3.331	30	50	GGEA	
C=CCN1C[C@H](C)N(C(=O)c2ccc(-c3ccc(C(=O)O)cn3)cc2)C[C@@H]1C	1565508708	NPAWBOUDYQQQAN-HOTGVXAUSA-N	379.460	3.168	30	50	GGEA	
N#CCN(Cc1ccccn1)C(=O)c1cc(-c2ccc(Br)cc2)[nH]n1	1875365432	PQAJCZTUBRZUTJ-UHFFFAOYSA-N	396.248	3.400	30	50	GGEA	
CN/C(=N\c1ccc(F)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	4749007	XTRQJSGAFKLJIQ-OAHLLOKOSA-N	375.400	3.237	30	50	GGEA	
Sc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2)o1	2789505	NMARXDQQBLCYSU-REZTVBANSA-N	379.239	3.384	30	50	GGEA	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CCO[C@H](c2cccc(O)c2)C1	121574421	GUHLKMJVOHYWKV-ACJLOTCBSA-N	397.500	3.215	30	50	GGEA	
O=C1[C@H](/N=C(/O)N2CCC[C@H]2C2CCOCC2)CCN1c1cccc(Cl)c1	329484337	SHLRPXOHQQQKRF-MSOLQXFVSA-N	391.899	3.250	30	50	GGEA	
Cc1nc(N2CCCCC2)ncc1-c1cc(-c2cn(C)nc2C)c(C#N)c(N)n1	71753518	OEMYHDAOXSYXSD-UHFFFAOYSA-N	388.479	3.000	30	50	GGEA	
N#Cc1c(-c2cccc(OCCO)c2)cc(-c2cc(C(=O)O)cs2)nc1N	71753294	ZCFBWKTWUIGEOZ-UHFFFAOYSA-N	381.413	3.000	30	50	GGEA	
COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3oc(C)nc3C#N)CC2)cc1	170607883	LUNDXJQVPGRXDM-FQEVSTJZSA-N	394.475	3.443	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCn2nc(C)cc2C)C1	1857717191	NFQZUUWKYWQDBH-IBGZPJMESA-N	396.491	3.088	30	50	GGEA	
CC(C)(C)OC(=O)NC(=NCCCCCCC(=O)O)NC(=O)OC(C)(C)C	1857781154	PRALNQCZPLHWJR-UHFFFAOYSA-N	387.477	3.427	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4cc(F)cc5nccnc45)C[C@@H]2C3)OC1(C)C	1776003031	RKKXKUMAHPFDCU-YEJXKQKISA-N	397.259	3.467	30	50	GGEA	
COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1	5445713	JGMPHXXHQBQCOS-HNNXBMFYSA-N	388.217	3.324	30	50	GGEA	
Cc1nc2c(C)cccc2cc1C(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1	82107289	GMONYIYOYHVCOG-UHFFFAOYSA-N	384.439	3.212	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@H]3C[C@H]3c3cccc(F)c3)nc2C#N)CC1	1775977632	ZZOSYFNEHDHGGY-HOTGVXAUSA-N	384.411	3.235	30	50	GGEA	
COc1ccccc1[C@H](NC(=O)[C@@H]1C[C@@H]1c1ccc(C#N)cc1)c1nccn1C	1875253369	FAJRIVJEPJWGOW-SBHAEUEKSA-N	386.455	3.310	30	50	GGEA	
COc1cccn2ncc(C(=O)N3CC[C@@]4(B5OC(C)(C)C(C)(C)O5)C[C@@H]4C3)c12	1776003023	RHDDIDUMNJVPOV-SPLOXXLWSA-N	397.284	3.041	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)N=N1	2325892321	JASKYXXIAUWLTA-KBPBESRZSA-N	375.498	3.047	30	50	GGEA	
Cc1cnc(CN2C[C@]3(CCCN(Cc4cccc(C#N)c4)C3)CCC2=O)cn1	91585589	KSDQVAXNEJIEJR-HSZRJFAPSA-N	389.503	3.062	30	50	GGEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	5014205	TVCYLBHPUMKYMA-RRFJBIMHSA-N	379.526	3.108	30	50	GGEA	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1CC2=C(CC(C)(C)CC2=O)NC1=O	1857526036	BLFZHUNZLOFKHH-NSHDSACASA-N	390.867	3.457	30	50	GGEA	
C=CCCC(=O)N1C[C@@H]2[C@H](CNC(=O)c3ccc(C)cc3C)[C@H]3CC[C@]2(C1)O3	1857711611	ALMFNSXXDYQQEK-DZCCDHAISA-N	382.504	3.005	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1	1857737811	DSXRJDBTUZQYIP-KRWDZBQOSA-N	392.455	3.433	30	50	GGEA	
COCc1cc(C)nc2sc3c(c12)N[C@H](c1c(C)[nH]c(C#N)c1C)NC3=O	6659369	PKAOGIXBHBWGJJ-KRWDZBQOSA-N	381.461	3.422	30	50	GGEA	
COc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)CC[C@@H](O)CCC=CC(=O)C2	2332918147	LUNPQPBTPNQDSU-NEPJUHHUSA-N	382.840	3.202	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4cc(F)cc5nccnc45)C[C@H]2C3)OC1(C)C	1776003030	RKKXKUMAHPFDCU-LRTDBIEQSA-N	397.259	3.467	30	50	GGEA	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	13549367	FRPSQMMGZBDXSP-INIZCTEOSA-N	395.327	3.267	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1)c1ccco1	4312736	TUNRVTPCNDFOQX-GOSISDBHSA-N	395.390	3.284	30	50	GGEA	
COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1O	252394328	HTEAUZCUYHSDJH-UHFFFAOYSA-N	383.492	3.178	30	50	GGEA	
C=CCSc1nnc([C@@H]2CCCN(Cc3ccc(OC)c(OC)c3)C2)n1C	15067240	GGACVFLUZLXNQD-MRXNPFEDSA-N	388.537	3.490	30	50	GGEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1	18029836	NFSIVBLWVXWDNZ-IBGZPJMESA-N	379.412	3.468	30	50	GGEA	
C=CCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccc(OC)cc3C)C[C@]23CC[C@H]1O3	1857721805	HCHKVPNOEQCQSD-ZZLPTCMGSA-N	384.520	3.065	30	50	GGEA	
N#C[C@H]1CC[C@@H](Sc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)C1	1875312137	IKKOCQJBDCMFHM-DOTOQJQBSA-N	396.520	3.349	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC[C@]3(CN(Cc4ccccc4)CCO3)C2)N=N1	2325886975	PKVQGEOBFPUSMH-QFIPXVFZSA-N	394.519	3.236	30	50	GGEA	
CCCOc1ccc(N2C(=O)C[C@@H](S/C(N)=N/c3ccccc3)C2=O)cc1	100477818	MRPQLQWTULVLKL-QGZVFWFLSA-N	383.473	3.487	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1ccc(F)cc1	5593674	DUBCBTCHDPNMKB-IBGZPJMESA-N	389.386	3.394	30	50	GGEA	
C#CCN(CC=C)Cc1ccc(OC[C@@H](O)CN2CCc3ccccc3C2)cc1	12703577	QMSHCVYVXFNLPC-DEOSSOPVSA-N	390.527	3.106	30	50	GGEA	
N#Cc1c2c(c(NCCCN3CCOCC3)n3c1nc1ccccc13)CCCC2	19807859	AKZYJTBWIYLHML-UHFFFAOYSA-N	389.503	3.372	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2O)nnc1-c1ccncc1	10677535	RVEYFEFERUGFBC-UHFFFAOYSA-N	381.461	3.271	30	50	GGEA	
N#C[C@H]1CC[C@H](Sc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)C1	1875312141	IKKOCQJBDCMFHM-RDJZCZTQSA-N	396.520	3.349	30	50	GGEA	
CCN1CCC[C@@H](CN(C)C/C(O)=N/Cc2ccccc2)[C@@H]1c1cnn(C)c1	328627855	GQZFOHIKRXMAKJ-SIKLNZKXSA-N	383.540	3.282	30	50	GGEA	
O=S(=O)(OCC(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95676905	KJGYBFLEIPDFNQ-UHFFFAOYSA-N	382.122	3.321	30	50	GGEA	in-vitro
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C(=O)NC1=S	12343689	RYRXSDKTSJSMSO-PDGQHHTCSA-N	396.443	3.217	30	50	GGEA	
CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1	724992	FQGFBSNFMDOUNU-UHFFFAOYSA-N	394.450	3.254	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccco1	20135012	WBLFNDLNYMODDK-SFHVURJKSA-N	386.423	3.339	30	50	GGEA	
N#Cc1ccnc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)c1	95501318	QCMBEZQERZDJCK-UHFFFAOYSA-N	376.439	3.037	30	50	GGEA	
COc1cc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)ccc1OCC#N	4115203	VOTGYKRLWGEYSZ-UHFFFAOYSA-N	394.394	3.391	30	50	GGEA	
C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1	4736418	REZWAUGIRCLOPP-SECBINFHSA-N	376.467	3.003	30	50	GGEA	
O=C(Nc1ccc2c(c1)CN(C(=O)C#Cc1ccccc1)CC2)c1ccccn1	12570611	VFDFDDWEYBFGBU-UHFFFAOYSA-N	381.435	3.270	30	50	GGEA	
Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)OC(=O)c2nc[nH]c3nccc2-3)c1	850007263	IMZTXKVLYLKKRS-OAHLLOKOSA-N	391.431	3.019	30	50	GGEA	
O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1	1857800821	ULCZDRSJGVSPLJ-XKZIYDEJSA-N	376.294	3.118	30	50	GGEA	
CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@@H]2Oc3c(CCCC(=O)O)cccc3[C@H]21	245204527	CTPOHARTNNSRSR-LMYMANNWSA-N	398.499	3.286	30	50	GGEA	in-man
C#CCCC1(CCC(=O)N(Cc2cc(OC)ccc2OC)c2cnn(C)c2)N=N1	2325892345	JZMDJVXRTWDNRO-UHFFFAOYSA-N	395.463	3.326	30	50	GGEA	
C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC	2910552	HVABMJUEOBZCEA-BOPFTXTBSA-N	396.830	3.454	30	50	GGEA	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1	100175697	RTWHMHDTOXWSFN-MDPPUERRSA-N	390.395	3.176	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCC[C@@H]2c2ccc(C(=O)N3CCOCC3)s2)c1	20784197	GQKSWFPNCQCEGO-QGZVFWFLSA-N	395.484	3.069	30	50	GGEA	
N#Cc1cccc(N2CCC[C@@H](CNC(=O)c3ccc4ncsc4c3)C2)n1	826791888	DKVNQHXHUMVCPN-AWEZNQCLSA-N	377.473	3.209	30	50	GGEA	
CC(C)N1CCCC[C@@H]1CNC(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1	1875366742	KBSIAMZMKDPXIU-DLBZAZTESA-N	379.354	3.127	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccnc2)cc1	17195192	UFTUQQPSXARYHV-IBGZPJMESA-N	387.395	3.268	30	50	GGEA	
COc1cc2c(cc1OC)CN(/C(O)=N/c1nc(-c3cccc(C)c3)n[nH]1)CC2	23398125	YINBFVRIVQQRJZ-UHFFFAOYSA-N	393.447	3.401	30	50	GGEA	
O=C1N[C@H](c2ccccc2F)C(C(=O)c2ccc(Br)cc2)=C1O	5483268	KCHMLDQMOZSNMQ-CQSZACIVSA-N	376.181	3.454	30	50	GGEA	
C=CCN1CCN(C(=O)c2cccc3c2C(=O)c2cc(Cl)ccc2-3)CCC1=O	12245981	OWIFCMYLJWRXCE-UHFFFAOYSA-N	394.858	3.412	30	50	GGEA	
C=CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O	15010924	CMVVTRLOBMKOAJ-GHXNOFRVSA-N	383.809	3.034	30	50	GGEA	
C=CCn1c(SCC(N)=O)nnc1-c1ccc(OCc2ccccc2)cc1	4840300	RSNCLBZXYLCAGF-UHFFFAOYSA-N	380.473	3.288	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccncc1	20135219	JMRBXDAQDBFHOH-QGZVFWFLSA-N	385.489	3.063	30	50	GGEA	
COc1ccc(/C=C/C(=O)c2ccccc2O)cc1Cn1cc([N+](=O)[O-])cn1	20258710	LUIJEMFDOXHQEW-SOFGYWHQSA-N	379.372	3.450	30	50	GGEA	
COCc1cc(C)n(CC(=O)Nc2c(Cl)cccc2Cl)c(=O)c1C#N	5001090	SIWRVZMNHYGPDE-UHFFFAOYSA-N	380.231	3.120	30	50	GGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1	6308985	DUQHFLAGXNDETP-FQEVSTJZSA-N	393.439	3.476	30	50	GGEA	
C=CCNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1	2959167	ZZUPOBNKEANEEX-UHFFFAOYSA-N	392.908	3.454	30	50	GGEA	
COC(=O)c1cc(C#N)c(NCc2cc(-c3ccc(OC)cc3)no2)nc1C	20385962	QKWGRCXONFRJNS-UHFFFAOYSA-N	378.388	3.324	30	50	GGEA	
CN(C(=O)Nc1ccc(Oc2ccccc2C#N)cc1)[C@@H]1CCN2CCO[C@H]1C2	296527562	PLRDTNBUZQGXPH-CTNGQTDRSA-N	392.459	3.287	30	50	GGEA	
CC1(C)OB([C@H]2CCN(C(=O)N[C@@H](C3CCOCC3)C3CC3)C2)OC1(C)C	1776007515	JDOFALLUGNOPHP-DLBZAZTESA-N	378.322	3.069	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCOCC3)s2)c1	20784194	GQKSWFPNCQCEGO-KRWDZBQOSA-N	395.484	3.069	30	50	GGEA	
C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)NC3CCC3)nc2c1=O	72436403	OXJGQICVNFAFHR-UHFFFAOYSA-N	382.851	3.285	30	50	GGEA	
N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	245309667	FGHKBSLLXQNWTG-QGWWYQLQSA-N	377.360	3.104	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2cc(C3CC3)no2)C1	1857739602	XDRVWYADWXHSML-OAHLLOKOSA-N	381.432	3.363	30	50	GGEA	
N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1	1108710	NJYOKCRSQLNBIM-LJQANCHMSA-N	377.419	3.015	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccncc1	20135333	JQGZEBKYMMBEEV-LJQANCHMSA-N	397.475	3.293	30	50	GGEA	
Cc1cc(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)nc(C)c1C#N	92099251	NDUXQWQELDANDF-UHFFFAOYSA-N	389.503	3.374	30	50	GGEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1	4366073	QCNLQCVLSQMWGS-RCCKNPSSSA-N	380.425	3.218	30	50	GGEA	
CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)[C@]12O[C@H]2c1ccccc1	3652998	TWDKBDSVUUKABK-RDPSFJRHSA-N	395.418	3.396	30	50	GGEA	biogenic
Oc1ccc(O)c(/C=N/Nc2nnc3c(n2)[nH]c2ccc(Br)cc23)c1	22781141	BWFXEOGRQYJUMC-CNHKJKLMSA-N	399.208	3.126	30	50	GGEA	
COc1ccc([C@@H]2CN(C(=O)c3ccc(C#N)cc3)[C@@H]3C4CCN(CC4)[C@H]23)cc1	95375858	CIYWZNZLDZZILI-YTFSRNRJSA-N	387.483	3.269	30	50	GGEA	
Cc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1	5615061	IZKJCBCLNLEFTJ-KKJJZKEWSA-N	380.473	3.254	30	50	GGEA	
C=CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	4560445	KHXKPWJXESFVBE-OAHLLOKOSA-N	380.828	3.104	30	50	GGEA	
C[C@H](Sc1ccccc1C(=O)NCCSCc1ccccc1C#N)C(N)=O	225748719	KWSYMRNOZKSGPX-AWEZNQCLSA-N	399.541	3.187	30	50	GGEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	1111972	KBGUIUQARTUUBW-NSHDSACASA-N	396.852	3.411	30	50	GGEA	
O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c(O)c1	6220320	ANHPCNIOMROYEE-GIDUJCDVSA-N	382.126	3.427	30	50	GGEA	
N#Cc1cc(Cl)cc(Br)c1N1CCN(c2cnccn2)CC1	225650427	ZFHDMHAQNNXTKG-UHFFFAOYSA-N	378.661	3.091	30	50	GGEA	
N#Cc1c[nH]c2c(C(=O)N[C@H]3CC4(CCNCC4)Oc4ccccc43)cccc12	2325768816	SKHURQOEDPTPBD-IBGZPJMESA-N	386.455	3.415	30	50	GGEA	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1[N+](=O)[O-]	959838	DSUFBUGUUWMIKJ-AWEZNQCLSA-N	398.444	3.355	30	50	GGEA	
CCn1cc(-c2cc(-c3cn(CCO)nc3C)c(C#N)c(N)n2)c2ccccc21	71745668	NAWUUWIBMHYPRW-UHFFFAOYSA-N	386.459	3.341	30	50	GGEA	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	239310478	IMBNODXFFYNNFQ-KXBFYZLASA-N	377.444	3.494	30	50	GGEA	
C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N(C)Cc3ccoc3)nn2CC)C1	14747205	QOUGAUJKXCGTIB-SFHVURJKSA-N	382.508	3.300	30	50	GGEA	
Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	882350	HAFOWASICYSSSJ-UHFFFAOYSA-N	391.880	3.119	30	50	GGEA	
COc1ccccc1-n1cc(-c2cc(-c3cnn(C)c3C)c(C#N)c(N)n2)cn1	71589470	PUCAXUKOBHUEPN-UHFFFAOYSA-N	385.431	3.106	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2ncc[nH]2)C1	328604244	JDCJTLZOMSIGOR-MRXNPFEDSA-N	378.480	3.300	30	50	GGEA	
CCc1ccc(C(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1	238900810	KDPWCDAMQJFINZ-KRWDZBQOSA-N	382.441	3.439	30	50	GGEA	
N#CCC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F	4821091	QNRMZJPZLOSTSD-LBPRGKRZSA-N	397.250	3.058	30	50	GGEA	
COc1ccc([C@@H](C)NC(=O)c2c(O)c3ccccc3n(CCC#N)c2=O)cc1	170624789	YDFCXMFERMFTEN-CQSZACIVSA-N	391.427	3.120	30	50	GGEA	
C=CCCC(=O)N1CCC2(CC1)CN(CCN(C)C1CCCCC1)C(=O)O2	77287975	JZSXNPNJPRFVNO-UHFFFAOYSA-N	377.529	3.031	30	50	GGEA	
N#Cc1cccc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@H]3[C@H]2C2CCN3CC2)c1	72129575	OLIYVEFUNOJEHA-BHDDXSALSA-N	375.447	3.400	30	50	GGEA	
Cc1nnn(C23C[C@H]4C[C@@H](C2)CC(n2ccnc2-c2ccc(C#N)cc2)(C4)C3)n1	1857677495	DXUIOANOOUCGJU-OTXOEQGISA-N	385.475	3.421	30	50	GGEA	
CC(C)(C)OC(=O)N1CCOc2cccc(B3OC(C)(C)C(C)(C)O3)c2C1	950757270	NVVCCDOOZZLWFX-UHFFFAOYSA-N	375.274	3.115	30	50	GGEA	
CNC(=O)C[C@H]1S/C(=N/c2ccc3ccccc3c2)N(C[C@H](C)COC)C1=O	1875256361	WSMVPNFBECNYMO-AGCZLOJWSA-N	399.516	3.190	30	50	GGEA	
COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1/C(O)=N/Cc1cc(C)no1	328606926	TZQPCKRWQVHZLE-KXBFYZLASA-N	382.420	3.412	30	50	GGEA	
CCOC(=O)c1cc(I)c(C#N)cc1Br	263623579	IRHSUHYOPQXZJT-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@@H](CNC(=O)c3sc(C)nc3C)C2)n1	952991453	POHHZRIEXRLWKT-INIZCTEOSA-N	383.521	3.290	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccccn2)C1	12308277	BBKFCXFINCZESS-IBGZPJMESA-N	381.520	3.376	30	50	GGEA	
N#Cc1ccccc1C(=O)N[C@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1	1857732002	XQUQNIBELCFWOG-CMKODMSKSA-N	381.863	3.156	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)cc1OC	4915825	NPCPCLNEDJZBPD-DOTOQJQBSA-N	393.439	3.414	30	50	GGEA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1/N=C(/O)N[C@H]1CCCC12CCOCC2	329171343	KAPXQBQIOVBLHN-SZMVWBNQSA-N	376.501	3.147	30	50	GGEA	
Cn1cc(-c2nc(C(=O)N3CC4(C3)CC(C#N)(c3ccccc3)C4)cs2)cn1	1875296210	KCDNDXXFALZWQM-UHFFFAOYSA-N	389.484	3.241	30	50	GGEA	
C=CCOc1cccc(CN(C)C(=O)c2sc3ncn(C)c(=O)c3c2C)c1	55254139	SMDNALGRIVTPRP-UHFFFAOYSA-N	383.473	3.140	30	50	GGEA	
Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC(C#N)CC3)csc2C1	426424252	LAIAROASSQYQSE-UHFFFAOYSA-N	384.505	3.287	30	50	GGEA	
C=CCn1ncc(CN2C[C@@H](c3ccc(OC)cc3)[C@@H]3[C@H]2C2CCN3CC2)c1C	95390867	UNHFTADJQCDVPR-RBZQAINGSA-N	392.547	3.448	30	50	GGEA	
N#CCCOCCN1CC[C@@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1	952892510	ODFMBCXRCUWQMK-QGZVFWFLSA-N	398.360	3.312	30	50	GGEA	
CN1CCO[C@@H]2CCN(C(O)=Nc3cccc(-c4ccc5c(c4)CCO5)c3)C[C@@H]21	329011013	DOTXQIHLCLZCLN-RBBKRZOGSA-N	393.487	3.239	30	50	GGEA	
N#Cc1c(NCC2(c3ccc4c(c3)OCO4)CCOCC2)nc2ccccn12	301159998	OTXSERUVBCDSHC-UHFFFAOYSA-N	376.416	3.095	30	50	GGEA	
O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNOCc1nnsc1Cl	5224046	NQMQOGQRXKQTTF-UHFFFAOYSA-N	398.271	3.466	30	50	GGEA	
N#Cc1ccc(N2CCC[C@@H](N3CCC[C@@H]3c3nc4c([nH]3)CCCC4)C2=O)cc1	329015134	JRFPEGRFSTVSEK-NHCUHLMSSA-N	389.503	3.493	30	50	GGEA	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)N=C1O)Nc1ccc(C(=O)O)cc1	5734633	PPLNZFQGXDVBAJ-BBJIBYMTSA-N	396.428	3.175	30	50	GGEA	
CC(=O)C1=C(C)N[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@H]1c1ccc([N+](=O)[O-])cc1	19325650	OUBTXSONBROKEO-RBUKOAKNSA-N	382.376	3.299	30	50	GGEA	
CN(CCN(C)/N=C/c1ccc(N(C)C)cc1)/N=C/c1ccc(N(C)C)cc1	2898510	AXMSBPGDLMGFGN-GJHDBBOXSA-N	380.540	3.050	30	50	GGEA	
C[C@H]1CCc2c(sc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2C#N)C1	2918257	LXEQDYVKCQHRBH-LBPRGKRZSA-N	393.468	3.369	30	50	GGEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)n1cnc2ccccc2c1=O	55371481	YGEDONQXCOLUQX-INIZCTEOSA-N	377.444	3.181	30	50	GGEA	
CN(C)c1ncc(-c2c(C#N)c(N)nc3c2CN(c2ccccc2F)CC3)s1	72127470	HICWGLHYUAFCFI-UHFFFAOYSA-N	394.479	3.427	30	50	GGEA	
CCN(CC)C(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n(C)n1	20606063	YNUOPWHCOSLQRV-GFCCVEGCSA-N	399.520	3.212	30	50	GGEA	
CC1(C)OB(c2ccc3c(c2)C[C@H](NC(=O)OCc2ccccc2)C3)OC1(C)C	1772575838	PDDHFKWPUOIEMV-HXUWFJFHSA-N	393.292	3.379	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc([N+](=O)[O-])ccc1Cl	19772590	GCDOGUICMJAIJY-INIZCTEOSA-N	376.796	3.389	30	50	GGEA	
COC(=O)c1cc(C/N=C(/O)c2ncoc2-c2ccc3c(c2)OCCO3)oc1C	328593716	ABEHFTUPRVKZKR-UHFFFAOYSA-N	398.371	3.306	30	50	GGEA	
C[C@@H](Cn1ccnc1)/N=C(/O)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1	328607378	VZNWLOTUYJMLSE-FNHZYXHNSA-N	383.427	3.331	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@@H]3C[C@H]3c3cccc(F)c3)nc2C#N)CC1	1775977636	ZZOSYFNEHDHGGY-JKSUJKDBSA-N	384.411	3.235	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCN(Cc3cccc4cccnc34)CC2)N=N1	2325891922	GXOJUTGXSKPKLL-UHFFFAOYSA-N	375.476	3.235	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCC[C@@]23CCCN(CCc2ccccc2)C3=O)c1	2356152084	QDHLZBFIHQFKMB-XMMPIXPASA-N	387.483	3.398	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NCCN2CC[C@@H](c3ccccc3)C2)c1	828172173	HFBNARXLZUWUTK-JOCHJYFZSA-N	376.500	3.028	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2n[nH]c3c2CCCC3)C1	1857722506	KDGHWENDQOUGFT-INIZCTEOSA-N	394.475	3.100	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H](CC)[C@@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892186	DGALKPZVYPQFST-PMACEKPBSA-N	382.508	3.138	30	50	GGEA	
C=CCN1C[C@H](C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)CC1=O	55212170	QYAWZHDPGYKRGM-QGZVFWFLSA-N	377.444	3.220	30	50	GGEA	
CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc([N+](=O)[O-])cc2)c1C#N	20218981	ULLJCIXINRCYER-YDZHTSKRSA-N	390.403	3.269	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl	13285557	UQFAQVMYPHGSRZ-SFHVURJKSA-N	375.852	3.498	30	50	GGEA	
N#Cc1ccc(N2CCC(C3(NC(=O)c4cccc5c4OCC5)CC3)CC2)cn1	1775992086	OOEVSXBHYOBPMZ-UHFFFAOYSA-N	388.471	3.067	30	50	GGEA	
Cc1nnc(N2C[C@@H](F)C[C@H]2CN(C)/C(O)=N/[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)o1	329916684	QJOADMFPBYYYJT-KYNCSHIPSA-N	393.507	3.355	30	50	GGEA	
COC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1	725325668	YCHGCYZOUXMVGG-UHFFFAOYSA-N	377.246	3.119	30	50	GGEA	
C=CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl	5102876	TWKONXCXUUAOMW-SFQUDFHCSA-N	385.807	3.321	30	50	GGEA	
CCOc1ccc(/C=C/c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1	20512961	BKZACJLEHARLGH-RMKNXTFCSA-N	382.464	3.250	30	50	GGEA	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2Cc1ccc(C#N)c(F)c1	483958166	QEEHHSBKJIRXGC-UHFFFAOYSA-N	387.480	3.291	30	50	GGEA	
CC1(C)CN(/C(O)=N/Cc2nnc(C(C)(C)C)s2)C[C@H](C(F)(F)F)O1	330182035	GZLNKUDUEKPRRX-SECBINFHSA-N	380.436	3.291	30	50	GGEA	
C=CCC(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2OC)CC1	12748710	SCENDSUHMLJHCA-UHFFFAOYSA-N	383.452	3.275	30	50	GGEA	
O=C(O)[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F	100912126	ZGSFCWCJXUBROX-REOHCLBHSA-N	375.065	3.003	30	50	GGEA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1	4282435	QGEAUGUWHRYJRJ-DJKKODMXSA-N	392.278	3.144	30	50	GGEA	
COCCC/N=C(/NCC[C@H]1CCCO1)[C@H](C#N)c1nc(C(C)C)cs1	240668184	HMURVMUDFVZVRQ-CVEARBPZSA-N	378.542	3.467	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)N=N1	2325891052	NWYQQUJFUXUZMO-INIZCTEOSA-N	386.883	3.274	30	50	GGEA	
C[C@H](/N=C(/O)N1CCC[C@@H](Nc2ccc(N(C)C)nc2)CC1)c1ccncc1	328652669	WPAZYFOHKMDYFA-FUHWJXTLSA-N	382.512	3.484	30	50	GGEA	
N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)sc2c1CCCC2	801761	UWTYHTQLXAOWSP-UHFFFAOYSA-N	378.457	3.237	30	50	GGEA	
O=C(C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O)Nc1ccccc1	5101504	OTIMMGSGWNSCOT-KHCKMINHSA-N	392.484	3.343	30	50	GGEA	
CC1(C)Cc2c(sc(N3C(=O)[C@H]4CC=C(Cl)C[C@H]4C3=O)c2C#N)CO1	100906401	MTJOQIVGYKHLFQ-WDEREUQCSA-N	376.865	3.493	30	50	GGEA	
O/C(=N/[C@@H]1CCCN(CC(F)(F)F)C1)c1cc(Br)ccc1O	328596553	BRFCOQUGKDGTSC-SNVBAGLBSA-N	381.192	3.486	30	50	GGEA	
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)c1	4986901	YAQLUUVVGLOKGM-KDOFPFPSSA-N	393.439	3.414	30	50	GGEA	
COc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1O[C@H](C)C(=O)O	71760102	LLGYXHIQZVMYEO-LLVKDONJSA-N	379.372	3.323	30	50	GGEA	
N#Cc1c(COc2ccc(O[C@@H]3CCCCNC3=O)cc2)cn2ccccc12	170651001	DIKPURIKPJVJDL-OAQYLSRUSA-N	375.428	3.437	30	50	GGEA	
N#Cc1cccnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1	9295479	GEUAZDJWJVWEHW-UHFFFAOYSA-N	388.880	3.174	30	50	GGEA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1/N=C(/O)N[C@@H]1CCCC12CCOCC2	329171342	KAPXQBQIOVBLHN-JQHSSLGASA-N	376.501	3.147	30	50	GGEA	
CCO[C@@H]1C[C@](O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1	299817812	UYEGQRIXYLIQFR-AOHGFKCNSA-N	380.525	3.373	30	50	GGEA	biogenic
CC(=O)/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)S1	1201363	YCSINBDUZCISEJ-ZDLGFXPLSA-N	396.472	3.159	30	50	GGEA	
N#CC(CCN1CCO[C@@H]2C[C@H](CO)C[C@@H]21)(c1ccccc1)c1ccccc1	1857714116	RSSUQKSOYPMDOC-WTIAFYNJSA-N	376.500	3.358	30	50	GGEA	
Cc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2C)cc1	4845094	WLLVOCGJSLYQFS-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cn3)C2)N=N1	2325892244	FZMRMQFSZMBYIC-AWEZNQCLSA-N	387.871	3.268	30	50	GGEA	
COc1cc2c(cc1OC)C1(CCN(c3ccnc(OC)c3C#N)CC1)OCC2	2356145622	FXXXXZHFYVTZDU-UHFFFAOYSA-N	395.459	3.047	30	50	GGEA	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(F)cc2)cc1	4936694	KYDQNKXNKLLMQN-SFHVURJKSA-N	383.375	3.491	30	50	GGEA	
CC(O)=Nc1ncc(S(=O)(=O)N[C@H]2CCCO[C@H]2c2ccc(C)cc2)s1	329302495	WLIWYXYHDIZHBE-HOCLYGCPSA-N	395.506	3.258	30	50	GGEA	
C=CC[C@H](C(=O)N1[C@H]2C[C@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)[C@@H](C)CC(=C)CO	216541366	MRVRYAYTRRWSIA-UONLAYADSA-N	395.565	3.120	30	50	GGEA	
O=C1N/C(=N\N=C\c2ccco2)S[C@@H]1Cc1ccc(Br)cc1	16739429	UZCLGULHWTXSEK-LFMVTYOGSA-N	378.251	3.206	30	50	GGEA	
COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)cc1	944366	OXYJPWZRSITOTB-LJQANCHMSA-N	386.415	3.086	30	50	GGEA	
N=C(N)N/N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1	34798590	GIUBSOFBEXFZNZ-ZBKNUEDVSA-N	381.661	3.498	30	50	GGEA	
CC(C)(O)CCc1cccc(C(=O)NC2CCN(c3ncccc3C#N)CC2)c1	72411722	WKWSBRXPZMFVNN-UHFFFAOYSA-N	392.503	3.056	30	50	GGEA	
Cc1cc(C)c2c(CC(=O)N3CCN(c4ccccc4C#N)C(=O)C3)coc2c1	82106467	PMEQUULSXQUEMX-UHFFFAOYSA-N	387.439	3.339	30	50	GGEA	
CSCCN1CCC(NC(=O)c2cccc(-c3cccc(C#N)n3)c2)CC1	426419728	IWJRNFRGNCHJKP-UHFFFAOYSA-N	380.517	3.177	30	50	GGEA	
CCN1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cccc(C#N)c2)CC1	95518026	HRGUGMWNSGROOP-QFIPXVFZSA-N	382.552	3.151	30	50	GGEA	
CC1=C(CN2C[C@@H]3CN(Cc4c[nH]c(C#N)c4)C[C@@]3(CO)C2)C(C)(C)CCC1	1772706810	XYHGTIYNNGSYEF-CVDCTZTESA-N	382.552	3.139	30	50	GGEA	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)o1	6662295	BQMNGUJCBCDJCS-UHFFFAOYSA-N	388.427	3.184	30	50	GGEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@H](CN2CCCC[C@@H]2C)C1	114741062	QBTZKXMGHKTHOY-PKOBYXMFSA-N	375.538	3.142	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(O)c2)cc1OC	4915796	NPCPCLNEDJZBPD-WBVHZDCISA-N	393.439	3.414	30	50	GGEA	
Cc1cc(CN2CCN(C(=O)c3cn(CCCC#N)c4ccccc34)CC2)no1	443930981	WNQWYRRDDUAJPI-UHFFFAOYSA-N	391.475	3.200	30	50	GGEA	
CCCC/N=C(/O)[C@@H]1CCCN1C(=O)[C@@H](NCc1ccccc1O)C(C)C	328579179	YETNAJXRRQTUPV-HKUYNNGSSA-N	375.513	3.254	30	50	GGEA	
Cc1ccccc1[C@H](C)CC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	192120516	WBSDNFQURFAMCE-UTKZUKDTSA-N	375.472	3.278	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2	14541768	VJTYYHHYKLKXQV-IBGZPJMESA-N	396.510	3.481	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(O)=NC1=S	15722998	POTJZZGIWJIXSO-PTNGSMBKSA-N	382.401	3.039	30	50	GGEA	
O=S(=O)(/N=C(\S)NC1CCCCC1)c1ccc(Br)cc1	2699670	VXUPHGUDXRHELI-UHFFFAOYSA-N	377.329	3.346	30	50	GGEA	
CC(=O)Nc1ccc(N(C)C(=O)[C@@H]2CCN(c3ccc(C#N)cc3F)C2)cc1	1857529788	ANEIEGLGGZPVMM-MRXNPFEDSA-N	380.423	3.145	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	6813056	AKYJPVJSADULFA-GOSISDBHSA-N	396.399	3.128	30	50	GGEA	
COc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	19770322	VRVRAGGWXCIIEL-VFNWGFHPSA-N	397.471	3.385	30	50	GGEA	biogenic
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)cc1[N+](=O)[O-]	100526136	AEMHJOZHNODFDD-VZEMONNVSA-N	391.383	3.304	30	50	GGEA	
O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100210173	SIWFNBUDPFBKPU-SCSAIBSYSA-N	380.106	3.073	30	50	GGEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	245226834	NUFOTTDVOQMOLQ-OPSHBLBPSA-N	391.383	3.304	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CCC3	907752	INKJYVQZIKRHFG-UHFFFAOYSA-N	389.546	3.237	30	50	GGEA	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1cc2ccccc2o1	10861037	NUOARPSTOQOXBO-OAHLLOKOSA-N	398.488	3.265	30	50	GGEA	
CC1(C)Cc2c(sc(N3C(=O)[C@H]4CC=C(Cl)C[C@@H]4C3=O)c2C#N)CO1	100906392	MTJOQIVGYKHLFQ-QWRGUYRKSA-N	376.865	3.493	30	50	GGEA	
N#Cc1cccnc1-n1cc(NC(=O)c2ccc(F)cc2Br)cn1	183671886	WOZJLVFVLIVZLS-UHFFFAOYSA-N	386.184	3.293	30	50	GGEA	
C=CCNC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCCC2	2501850	CVJWMXWILOCNFZ-MRXNPFEDSA-N	398.484	3.321	30	50	GGEA	
COc1cccc(-n2c(C)cc(C(=O)CSc3ncc(C#N)c(N)n3)c2C)c1	8990663	ICCXDWWBLIHQHH-UHFFFAOYSA-N	393.472	3.322	30	50	GGEA	
Cc1nn(C)cc1[C@@H]1C(C(=O)c2cccs2)=C(C(F)(F)F)Nc2ncnn21	2806377	HXVVLROIGHEFFP-GFCCVEGCSA-N	394.382	3.096	30	50	GGEA	
CC1=NN(C(=O)Cc2ccccc2)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	4018068	QSTPDXFTZFCCFH-LBPRGKRZSA-N	386.267	3.359	30	50	GGEA	
COc1ccc(/C=C2\SC(=Nn3cnnc3)N(c3ccccc3)C2=O)cc1	252428218	UUESAUCHRVNZLY-ZJNHSXOMSA-N	377.429	3.227	30	50	GGEA	
Cc1cccc(OC/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)c1	704025	IAUGPTRYXDJNET-UHFFFAOYSA-N	384.251	3.482	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)N=N1	2325894587	APXUWEJISUDISS-UHFFFAOYSA-N	377.404	3.267	30	50	GGEA	
Cc1cccc(NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)c1C	170005272	OZHVLGAKWDFQDS-UHFFFAOYSA-N	387.310	3.403	30	50	GGEA	
C=CCOc1ccccc1CN1CCN(CCc2ccccc2)[C@@H](CCO)C1	20869476	HSJMYZPDTFLVHG-QHCPKHFHSA-N	380.532	3.363	30	50	GGEA	
CCOC(=O)/C(=C/N(C)C)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1	4002918	WWBFFUUSFWDNII-SILNSSARSA-N	392.455	3.192	30	50	GGEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1	34472124	KBDJCRUNHXFKLI-AWEZNQCLSA-N	385.482	3.072	30	50	GGEA	
CCO[C@H](C)c1noc(CN(C)Cc2cn(C)nc2-c2ccc(C#N)cc2)n1	374897232	MHMSTKCVEWSZQZ-CQSZACIVSA-N	380.452	3.071	30	50	GGEA	
C=CCOc1cccc(C(=O)N2CC(=O)N(c3ccc(OC)cc3)C[C@@H]2C)c1	82146543	KSPOFDNCORWPEO-INIZCTEOSA-N	380.444	3.138	30	50	GGEA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])cc1	13957747	AAPQRAUDKOFJRR-UHFFFAOYSA-N	377.784	3.269	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	19880442	PCVYLFARFFMHOP-GOSISDBHSA-N	384.863	3.480	30	50	GGEA	
C=C[C@@](C)(CC)C(=O)N1C[C@@H](N=c2cc(C)[nH]cc2C#N)[C@H](C(F)(F)F)C1	1775986940	DZKMEMPMZZZFIH-KYJSFNMBSA-N	380.414	3.087	30	50	GGEA	
CN(C)C1CCC(NC(=O)N2CCC(B3OC(C)(C)C(C)(C)O3)CC2)CC1	1776007537	KIMDYPQAPAJVFR-UHFFFAOYSA-N	379.354	3.127	30	50	GGEA	
CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3ccccc23)OC1(C)C	203944044	ZQPFIGFAGVSNNZ-UHFFFAOYSA-N	380.102	3.438	30	50	GGEA	
C=CCN1CC[C@@]2(CCC1=O)CN(Cc1cccc(C(F)(F)F)c1)CCN2C	95391639	YVWWCXXSKKBLNV-FQEVSTJZSA-N	395.469	3.390	30	50	GGEA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CC4(C3)CC(C#N)(c3ccccc3)C4)n[nH]c21	1875396920	XLUUQLBEFIDCRZ-CABCVRRESA-N	376.460	3.129	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6786107	HKLZTRMPCJZXRW-SFHVURJKSA-N	396.399	3.210	30	50	GGEA	
C=CCNc1ccccc1C(=O)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1	65433714	BLXNPLPSIUYOEJ-QFBILLFUSA-N	380.444	3.004	30	50	GGEA	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C)c(C)c2)cc1	32575613	BNXODCCGZTVUGY-MTJSOVHGSA-N	384.461	3.015	30	50	GGEA	
CC(C)c1ccc(/C=N/N=C(/c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1	19321714	TZCZKNSWCPSNMC-KZHFWBEPSA-N	387.531	3.439	30	50	GGEA	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1	19958179	BDNQMWVDCOENNP-IBGZPJMESA-N	398.459	3.208	30	50	GGEA	
N#CCc1ccc(OC[C@@H](O)CNC2CCC(O)(c3cccc(F)c3)CC2)cc1	1875266399	WJFHLHRXMMJQIV-QKDPSFTKSA-N	398.478	3.051	30	50	GGEA	
CCOC(=O)[C@H](C#N)C1CCN(C(=O)c2csc(-c3ccc(O)cc3)n2)CC1	1875334381	LUFUJAWSKIOLJZ-MRXNPFEDSA-N	399.472	3.071	30	50	GGEA	
CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ncccn1	371815731	JVNDMSCXSBGNNH-AABGKKOBSA-N	375.476	3.144	30	50	GGEA	
COc1cc(N/C(N)=N/N=C/COc2ccc(C)c(C)c2)cc(OC)c1OC	43761381	QFRJJLVMPXIPMN-GZIVZEMBSA-N	386.452	3.121	30	50	GGEA	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2)o1)[C@@H]1C[C@@H]31	245226760	KFTVOWXKQNSPKK-USVNVPNISA-N	376.387	3.473	30	50	GGEA	
C/N=C(\NCc1ccc(Cl)nc1)NCc1cnn(-c2ccc(Cl)cc2)c1	170650056	BHTRPHLCCJQZHH-UHFFFAOYSA-N	389.290	3.439	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1ccco1)C2	14541232	XUOWTDKPKHJXJV-KRWDZBQOSA-N	382.508	3.325	30	50	GGEA	
COc1ccc(S(=O)(=O)N(C)c2oc(-c3cccs3)nc2C#N)cc1	1857798364	ANFKGCCWIJSFSO-UHFFFAOYSA-N	375.431	3.108	30	50	GGEA	
C[C@@H]1[C@H](/N=C(/O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)CCN1Cc1ccccc1	329714009	SITWATMXGCUGPL-VYWZJKGBSA-N	383.536	3.237	30	50	GGEA	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1	494489422	DCWFJQCBWNSOSB-UXDKQJBESA-N	381.879	3.342	30	50	GGEA	
CCN(C[C@H]1CCCN(CCc2cccc(F)c2)C1)C(=O)c1cc(C#N)cn1C	95518955	WBEBHQJMZOLUSA-IBGZPJMESA-N	396.510	3.453	30	50	GGEA	
N#Cc1cccc(CCNC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c1	225599356	GLFSYOGEYNNEJI-UHFFFAOYSA-N	397.425	3.048	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN(C(=O)Nc3cccc(C)c3)C2)N=N1	2325890934	DUNMVAWZGOAENU-KRWDZBQOSA-N	381.480	3.321	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)[C@@H](CCO)C2)s1	22932745	SYABXXCGMNWUKQ-IBGZPJMESA-N	390.593	3.072	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2ccon2)C1	328605484	NYYRPPJSXQOXOV-OAHLLOKOSA-N	393.447	3.205	30	50	GGEA	
COc1ccc(NC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)c2cccnc12	366597316	YSUAEAKEHZZWDE-HNNXBMFYSA-N	389.415	3.195	30	50	GGEA	
O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C(=O)CCc1ccccc1	43772338	HHEYLKRDELKWGI-RKJYIPPQSA-N	386.488	3.304	30	50	GGEA	in-vitro
C=CCN1C[C@@H](C)N(C(=O)c2ccc(-c3ccc(C(=O)O)cn3)cc2)C[C@H]1C	426412794	NPAWBOUDYQQQAN-HZPDHXFCSA-N	379.460	3.168	30	50	GGEA	
CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253530555	MNQKQGFLLDOCEI-KBTQTJJQSA-N	388.504	3.382	30	50	GGEA	biogenic
CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cc(C)on1	18033347	VVBCWLLJGBQNOA-AWEZNQCLSA-N	395.444	3.114	30	50	GGEA	
Cc1ccc(S(=O)(=O)O[C@H](c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1	2995970	ALTZTRZPAFHGNQ-CQSZACIVSA-N	375.324	3.450	30	50	GGEA	
CC(C)[C@@H]1OCCC[C@H]1Nc1cc(N2CCC(/N=C(/O)C3CC3)CC2)ncn1	328646962	SYNWMJRSRCKZRZ-XLIONFOSSA-N	387.528	3.427	30	50	GGEA	
CSc1cccc(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@@H]2C)c1	82120742	VHMGKKTVQHONPI-HNNXBMFYSA-N	379.485	3.087	30	50	GGEA	
N#Cc1ccc(OC2CCN(C(=O)N[C@@H]3CCCc4cn[nH]c43)CC2)c(F)c1	289301690	VRCFDFBWFOVZCW-QGZVFWFLSA-N	383.427	3.051	30	50	GGEA	
Cc1cnc(CN2CC3(CCC2=O)CCN(Cc2ccccc2C#N)CC3)cn1	91769602	MSOMNPGTIWKJSD-UHFFFAOYSA-N	389.503	3.062	30	50	GGEA	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccco3)NC2=O)cc1Cl	5647461	ASNITKPESMKMJL-FRSZACSASA-N	390.852	3.192	30	50	GGEA	
Cc1nc2c(n1CCO)CC[C@H](/N=C(/O)c1cc(Cl)ccc1OC(F)F)C2	328591672	LINXBAJOWUJKDD-LBPRGKRZSA-N	399.825	3.301	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4cn(CC(F)(F)F)cn4)C[C@H]2C3)OC1(C)C	1776002796	DRKLJHCWOVXGQB-SJKOYZFVSA-N	399.222	3.144	30	50	GGEA	
C=CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	100166960	IAPMVXQLSJGNCU-GOSISDBHSA-N	397.406	3.186	30	50	GGEA	
COc1ccc(N2C[C@H](C(=O)Nc3sc4c(c3C#N)CCCC4)CC2=O)cc1	1111420	DFPGSFXCVWEFHM-CYBMUJFWSA-N	395.484	3.499	30	50	GGEA	
C[C@@H](C(=O)O/N=C(\N)c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	4985963	QPWPTHLQTCAXMZ-SNVBAGLBSA-N	392.209	3.325	30	50	GGEA	
COc1cccc(-c2nnc(S)n2/N=C/[C@H]2c3ccccc3CC[C@@H]2O)c1	6647530	MAZBWPJOOWNMFS-KQWOTGNYSA-N	380.473	3.167	30	50	GGEA	
CC1(C)OB(c2ccccc2S(=O)(=O)Nc2ccc(F)cc2F)OC1(C)C	170005267	DNJOESGORHGOEY-UHFFFAOYSA-N	395.236	3.065	30	50	GGEA	
N#Cc1cc(F)c(C(F)(F)F)cc1N1CCC(n2[nH]c(C3CC3)nc2=O)CC1	1875306332	AJQPCKZYOLMGQM-UHFFFAOYSA-N	395.360	3.320	30	50	GGEA	
COCO[C@H]1C[C@H]2[C@H](C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]1CC2(C)C	104305572	QNZGNTMRMFMLMP-WSEFSAITSA-N	394.537	3.321	30	50	GGEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C	257358864	WVRZJAMAOJQSRN-QFCRKXLFSA-N	386.488	3.158	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C=O)[C@@H]3CC[C@@]12C	254821483	QFLMESOQPFFEMD-LCDLLCBDSA-N	386.488	3.446	30	50	GGEA	
COc1ccc(OCC2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)cc1	1506419238	XPBANYWKWZNECS-UHFFFAOYSA-N	397.471	3.342	30	50	GGEA	
CCCNc1c(NS(=O)(=O)c2cccc(C#N)c2)c(=O)oc2ccccc12	6914074	QLDRZPASGSQUHS-UHFFFAOYSA-N	383.429	3.287	30	50	GGEA	
COCO[C@H]1C[C@H]2[C@@H](C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]1CC2(C)C	104305565	QNZGNTMRMFMLMP-OBJOKMHSSA-N	394.537	3.321	30	50	GGEA	
C#Cc1ccc(CN2CCC(Oc3cccc(C(=O)NCCOC)c3)CC2)cc1	12372917	BEZAKORXOBOOPZ-UHFFFAOYSA-N	392.499	3.088	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(Cc2ccccc2OCCO)C1	1857718549	KDOZHFCLTKTGOC-LJQANCHMSA-N	396.487	3.229	30	50	GGEA	
COC(=O)c1cc(F)c(F)cc1NS(=O)(=O)c1ccc(Cl)c(C#N)c1	1776002394	LMQXJGVXQGFSGQ-UHFFFAOYSA-N	386.763	3.077	30	50	GGEA	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	20028848	JGXCGAVHQSRQJC-FQEVSTJZSA-N	398.478	3.289	30	50	GGEA	
O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3ccc(C#CCCO)cc3)N3CCC[C@@]123	12716576	LMHZRPBNMRLGKW-RSEQLOHWSA-N	386.495	3.363	30	50	GGEA	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	1848443589	FTBAMSZTFXXEOD-LQIAPKECSA-N	398.499	3.180	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1	5045115	BIQCSPSKZSPBKE-MRXNPFEDSA-N	375.808	3.466	30	50	GGEA	
Cc1c(C(F)(F)F)n[nH]c1C(=O)N1CC[C@]2(B3OC(C)(C)C(C)(C)O3)C[C@H]2C1	1776003257	YNWRLYMJLGUVBG-GTNSWQLSSA-N	399.222	3.435	30	50	GGEA	
OC(CN1C[C@H]2CCC[C@@]2(c2nc(-c3cnccn3)no2)C1)=Nc1ccccc1	328608137	YEFWADYWAYFUKG-QVKFZJNVSA-N	390.447	3.168	30	50	GGEA	
N#Cc1ccc(NC2CCN(C(=O)c3cccc(CN4CCCC4)c3)CC2)nc1	170597680	MVWWNNAJFVPGAB-UHFFFAOYSA-N	389.503	3.266	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCc2n[nH]c(C)c2C)C1	1857722145	CXOPPXFGSOVRTE-GOSISDBHSA-N	396.491	3.157	30	50	GGEA	
C#CCCC1(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)N=N1	2325891093	QBTFDUNMKYSNRH-UHFFFAOYSA-N	397.504	3.188	30	50	GGEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)c1	20255437	NCOPCUWUORRVBU-FQEVSTJZSA-N	394.471	3.149	30	50	GGEA	
COCCN1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3C#N)cc2)C1	426359570	DPPHAGIOOMLBPW-GOSISDBHSA-N	377.488	3.313	30	50	GGEA	
COc1ccc([C@H](CN/C=C2\C(=O)Oc3ccccc3C2=O)N2CCCC2)cc1	824654553	HLEALEVUPOTGHX-STIKNRRDSA-N	392.455	3.108	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccn3nccc3c2)C1	1857718409	IDFQTRUQYHTANH-QGZVFWFLSA-N	390.443	3.146	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC[C@@]3(CN(Cc4ccccc4)CCO3)C2)N=N1	2325886974	PKVQGEOBFPUSMH-JOCHJYFZSA-N	394.519	3.236	30	50	GGEA	
CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1	4412717	RHRVLWZLDCRQBS-UHFFFAOYSA-N	380.423	3.008	30	50	GGEA	
CC(C)/N=C(/O)c1cnn2c1C[C@@H](CNC(=O)c1ccc3c(c1)CCCC3)CC2	328605258	MWYZKSUJMFMIPE-INIZCTEOSA-N	394.519	3.467	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCCc1ccc(F)cc1)C2	14531341	XPSMLFCJSZYQEH-IBGZPJMESA-N	396.510	3.134	30	50	GGEA	
N#Cc1ccc(N2CC[C@H](N3CCO[C@H](c4ccccc4Cl)C3)C2=O)cc1	246133136	MWIDJBZGMQHHQY-PMACEKPBSA-N	381.863	3.390	30	50	GGEA	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1	20028847	JGXCGAVHQSRQJC-HXUWFJFHSA-N	398.478	3.289	30	50	GGEA	
CNC(=O)c1ccc([C@@H]2CCCCN2CC(O)=Nc2sccc2C#N)n1C	328652588	WLUPTNGEOYCWFW-HNNXBMFYSA-N	385.493	3.133	30	50	GGEA	
CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)[C@H](N)CCCC#N)C1	952894158	MLUJSZIFLIFJOF-QGZVFWFLSA-N	399.926	3.458	30	50	GGEA	
CCN(c1ccc(C(=O)N[C@H](C)/C(O)=N/CCN2CCCCC2)cc1)C(C)C	328591511	NVSUZAAUZPHNIB-GOSISDBHSA-N	388.556	3.482	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1	759586	FTJHLTRVEPTCNS-UHFFFAOYSA-N	382.891	3.425	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccccc2)cc1	846403	VCVJTMAUNRFBTN-LJQANCHMSA-N	379.412	3.438	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1	6786084	BXNCUINUNKITPE-IBGZPJMESA-N	399.418	3.449	30	50	GGEA	
CCOC(=O)c1cc(C#N)cc(Br)c1I	263622751	ANYSHZAWECMBOW-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4cn(CC(F)(F)F)cn4)C[C@H]2C3)OC1(C)C	1776002794	DRKLJHCWOVXGQB-PXAZEXFGSA-N	399.222	3.144	30	50	GGEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2O)cc(OC)c1OC	4273577	REMHLUDVXNDJGN-VXLYETTFSA-N	386.433	3.221	30	50	GGEA	
C=CCNS(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1	4856055	HYNFQVZMGMDBSC-UHFFFAOYSA-N	380.469	3.485	30	50	GGEA	
CCOc1cc(/C=N/n2cnnc2)ccc1OCCOCCOc1ccccc1	2969078	QKYYANIXOYNJSO-BUVRLJJBSA-N	396.447	3.033	30	50	GGEA	
C#CCOc1cc(Br)c(/C=C2\SC(=O)N(C)C2=O)cc1OC	4694919	LJLVPPBOGJAJSH-QPEQYQDCSA-N	382.235	3.136	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2OCC)oc1C)[C@@H]1CCS(=O)(=O)C1	23214199	KFOWUQZWHLOQPC-MRXNPFEDSA-N	390.505	3.224	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c1	1506408459	SDXPNXOQZZDSCP-UHFFFAOYSA-N	394.490	3.343	30	50	GGEA	
C[C@@H]1C[C@@H](NC(=O)N2CC[C@H](Oc3ccc(C#N)cn3)C2)c2ccccc2O1	297750354	KIDJXFNICQYWLS-UWWQBHOKSA-N	378.432	3.028	30	50	GGEA	
O=C(C#CC1CC1)N1CC[C@H]([C@@H]2CCCCN2C(=O)CCc2cccs2)C1	1775989541	OTYLMPFMHVZSQR-ICSRJNTNSA-N	384.545	3.324	30	50	GGEA	
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	5094689	WAHHGMBMZPUBDN-UUYOSTAYSA-N	399.394	3.198	30	50	GGEA	
N#CCc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	169818665	XETAUFQISOIQEB-UHFFFAOYSA-N	375.547	3.130	30	50	GGEA	
N#Cc1ccc(N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1	1390031	GSNZTFZGFMTVJI-UHFFFAOYSA-N	396.299	3.376	30	50	GGEA	
CCOC(=O)c1c2c(n(-c3ccccc3)c1C)C=C(Br)C(=O)C2=O	2942427	CXDDTFZDTWPAGD-UHFFFAOYSA-N	388.217	3.464	30	50	GGEA	
C#CCOc1ccc([C@@H]2NC(=O)NC(CCC)=C2C(=O)OCC)cc1OCC	4867183	WXIULMNKKSZFOG-IBGZPJMESA-N	386.448	3.069	30	50	GGEA	
C=C(C)C#C/C=C(C(=O)OCC)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4956836	ASTSEMDCISWGNP-JCVFKXLGSA-N	386.364	3.360	30	50	GGEA	
C=C(C)CN(CC)[C@@H]1CCc2c(c(C(=O)NCCc3ccccc3)nn2C)C1	14542921	XMRLHSAKBJADKA-LJQANCHMSA-N	380.536	3.148	30	50	GGEA	
C#Cc1ccc(CN2CCN(Cc3ccccc3OCC)[C@@H](CCO)C2)cc1	20541571	VLXGIYMQARPXEQ-QHCPKHFHSA-N	378.516	3.135	30	50	GGEA	
C[C@H](CC(=O)N1CCN(C2CCOCC2)C[C@H]1C)/N=C(/O)C1CCCCC1	329910548	VWSLLRZBJQKCAX-IAGOWNOFSA-N	379.545	3.014	30	50	GGEA	
C=C(C)COc1ccc(CNCCCN2CCC[C@H](CO)C2)cc1OCC	952981529	ZXCQUYSZYRFAJE-FQEVSTJZSA-N	376.541	3.224	30	50	GGEA	
Cc1nc(O)c2c(n1)C1(CC2)CCN(c2nc3c(cc2C#N)CCCC3)CC1	1857723018	TVZMWZPJJQMIMN-UHFFFAOYSA-N	375.476	3.121	30	50	GGEA	
C=CC(=O)N1CCC(C(=O)NCC#Cc2cccc(F)c2)(c2ccccc2)CC1	1875365952	XRXIANSFLBMGCJ-UHFFFAOYSA-N	390.458	3.040	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4ccc(N5CCCC5)nc4)C[C@H]2C3)OC1(C)C	1875368629	GVLMVCKPBBJEMA-VGSWGCGISA-N	397.328	3.380	30	50	GGEA	
C=CCNC(=O)c1cnn(-c2nccc(-c3cccc(OC)c3)n2)c1C1CC1	12457465	DXTBPVVJOYRRIU-UHFFFAOYSA-N	375.432	3.131	30	50	GGEA	
CCOc1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1OC	1475915	LGSHRAQSQLXYDY-UDWIEESQSA-N	384.461	3.435	30	50	GGEA	
C=CCC(=O)N1[C@H]2CCC[C@H]1CN(C(=O)c1cc3ccccc3c(O)n1)CC2	2325878140	GDBYUNOBPRJLGD-IRXDYDNUSA-N	379.460	3.112	30	50	GGEA	
C=CC[C@@H](C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)c1ccccc1	427782710	SKSCDSIKRXINDE-HXUWFJFHSA-N	377.488	3.410	30	50	GGEA	
COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	257357230	MUEWDRZQJYONPW-VFTPEDAPSA-N	390.520	3.293	30	50	GGEA	
CC(=O)OCC(=O)[C@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118917332	QZHWBQCNOKNTPO-CDSWCQBOSA-N	386.488	3.398	30	50	GGEA	
N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	6697335	NSYOEKHVUPXQJA-UHFFFAOYSA-N	382.420	3.376	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H](C)c2cc(F)ccc2N2CCC(O)CC2)N=N1	2325892278	HLOBQJJVWWFYRO-OAHLLOKOSA-N	386.471	3.320	30	50	GGEA	
C=C(C)CNC(=O)[C@H]1CCCN(C2CCN(c3nc4ccccc4o3)CC2)C1	11879461	GBFSMBWVGVPCJV-KRWDZBQOSA-N	382.508	3.201	30	50	GGEA	
C=CCn1c(S)nc2cc(C(=O)N[C@@H]3C[C@H]4C[C@H]3[C@H]3CCC[C@H]34)ccc2c1=O	253420822	UZQJBVYHSFAHQP-OKVDMCGNSA-N	395.528	3.426	30	50	GGEA	
CCn1c([C@H]2OCC[C@H]2C)nn(CC(O)=Nc2sc(C)c(C)c2C)c1=O	328640891	QHTAZDYTEONHSD-BMIGLBTASA-N	378.498	3.437	30	50	GGEA	
C#CCCC1(CCNC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCC2)N=N1	1875381104	KLERTFBYZKBXRV-UHFFFAOYSA-N	387.505	3.163	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)N=N1	2325891053	NWYQQUJFUXUZMO-MRXNPFEDSA-N	386.883	3.274	30	50	GGEA	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1Br	813080	PHNVKQWSHKFJDW-UHFFFAOYSA-N	381.251	3.325	30	50	GGEA	
C=CCNC(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1	12588835	DJGJFUSYBJNCGU-UHFFFAOYSA-N	386.431	3.199	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](NCc1cccnc1)C2	14745972	FZEVQMHIPGWCPT-IBGZPJMESA-N	393.535	3.127	30	50	GGEA	
CCOC(=O)c1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1	4697148	MSXDWNSFXKPGIW-UHFFFAOYSA-O	389.431	3.286	30	50	GGEA	
N#Cc1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)sc2c1CCC2	869850	AYOHNATWNVYMDM-UHFFFAOYSA-N	380.395	3.451	30	50	GGEA	
C=CCC(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1	12472790	RMXWNDDOFNJIIP-UHFFFAOYSA-N	382.464	3.030	30	50	GGEA	
CNCCCc1n[nH]c(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1C#N	133450720	CDOCRHTXZFGRDL-UHFFFAOYSA-N	385.777	3.358	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(Cc2noc(CC(C)C)n2)C1	2356163137	ZFRXFQZYQSWOMA-KRWDZBQOSA-N	384.480	3.439	30	50	GGEA	
COCO[C@@H]1C[C@H]2[C@H](C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]1CC2(C)C	257357876	QNZGNTMRMFMLMP-BBJGNOAESA-N	394.537	3.321	30	50	GGEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(F)c3)c2C)C(=O)NC1=S	1178751	OQKKAKYFIANNPS-LICLKQGHSA-N	383.448	3.046	30	50	GGEA	
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccccn2)CC1	2484223	JJQNOQXOFPJAJP-UHFFFAOYSA-N	389.499	3.091	30	50	GGEA	
C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1	1425146	UGFHQEFWIXHOCA-GOSISDBHSA-N	397.406	3.186	30	50	GGEA	
COC(=O)c1sc(N2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)nc1Cl	170596347	PYVOSDJSPHOBFM-LBPRGKRZSA-N	390.896	3.165	30	50	GGEA	
COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1	19535999	WXNOZWVRIJRBOE-IBGZPJMESA-N	383.444	3.393	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccncc1	19928023	MXGPFDDZSKCYQI-GOSISDBHSA-N	399.878	3.265	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4cc(O)nc5c4CCCC5)C[C@@H]2C3)OC1(C)C	1875368230	AFMXYEWICAXNEX-FPTDNZKUSA-N	398.312	3.364	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](COc3ccccc3F)C2)o1	952977890	JSRVITFCNWKQET-INIZCTEOSA-N	385.435	3.472	30	50	GGEA	
CCCOC(=O)c1ccc(S(=O)(=O)N(c2ccc(C#N)cc2)C2CC2)cc1	170609182	ODAMWTKYVFKOFU-UHFFFAOYSA-N	384.457	3.483	30	50	GGEA	
C#CCN(C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1)C1CCCCC1	15066686	GTAQHYGFZJDCRI-UHFFFAOYSA-N	381.432	3.192	30	50	GGEA	
COc1cc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc(OC)c1OC(C)=O	1305566	LFTVOKFSDVXOLA-GIJQJNRQSA-N	388.405	3.025	30	50	GGEA	
C#CCCC1(CCC(=O)NC[C@@H](CO)Cc2ccccc2C(F)(F)F)N=N1	2325892583	SIDFINKUJCCIGT-AWEZNQCLSA-N	381.398	3.328	30	50	GGEA	
CC(=O)OCC(=O)[C@]12O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	242648549	QZHWBQCNOKNTPO-PKBNHJNXSA-N	386.488	3.398	30	50	GGEA	
CC1(C)OB(c2ccc(CN3CCN(c4ccccc4)CC3)cc2)OC1(C)C	169745747	YIEPQKWTXHUCQJ-UHFFFAOYSA-N	378.325	3.308	30	50	GGEA	in-vitro
O=C1C(Cl)=C(N2CCN(C(=O)c3ccc(F)cc3)CC2)C(=O)c2ccccc21	1101629	DOQDSIHGYWSLJM-UHFFFAOYSA-N	398.821	3.113	30	50	GGEA	
C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1	12206242	LOKCITVBZMQROW-INIZCTEOSA-N	378.394	3.092	30	50	GGEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCC1C3CC4CC(C3)CC1C4)C2	14747162	SAQUOXDSIDZPRK-PRYZXDJCSA-N	396.579	3.290	30	50	GGEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	5445703	HWZHNGBFLPUYSJ-AZUAARDMSA-N	393.439	3.453	30	50	GGEA	
N#Cc1ccc(N2CCC[C@H](N3CCO[C@@H](c4cccc(F)c4)C3)C2=O)cc1	245532426	UNHYPYRDSGAUIT-LEWJYISDSA-N	379.435	3.266	30	50	GGEA	
N#Cc1c(C(F)(F)F)cc(NCCN2CCOCC2)n2c1nc1ccccc12	24081691	OWTWTRSPIYQRIM-UHFFFAOYSA-N	389.381	3.122	30	50	GGEA	
CN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O	4222985	RUTUENQFNPNUFQ-UHFFFAOYSA-N	399.468	3.462	30	50	GGEA	
N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCCC2	20419526	DMMUUDHNQDGAMH-UHFFFAOYSA-N	394.544	3.255	30	50	GGEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(OC)c2O)cc1OC	1475961	CPGVBFDSFDYNRB-VXLYETTFSA-N	386.433	3.221	30	50	GGEA	
Cc1ccc(-c2nn(CCC#N)cc2C(=O)NCc2nc(C3CC3)no2)cc1C	920853968	IAEFDQRVIGWDQQ-UHFFFAOYSA-N	390.447	3.271	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F	6785971	MXYLFNUCMOUCAW-LJQANCHMSA-N	399.418	3.449	30	50	GGEA	
CS(=O)(=O)CC1(CNc2c(Br)cc(Cl)cc2C#N)CC1	225652567	YOPUUHDZFSIGEL-UHFFFAOYSA-N	377.691	3.211	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2OCC)oc1C)[C@H]1CCS(=O)(=O)C1	23214200	KFOWUQZWHLOQPC-INIZCTEOSA-N	390.505	3.224	30	50	GGEA	
CN(CC(=O)O)C1CCN(C(=O)Nc2cccc(C#Cc3ccccc3)c2)CC1	263514982	ZGPMBTUJWNDURC-UHFFFAOYSA-N	391.471	3.099	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccccc2CC(=O)Nc2cc(C)nn2C)N=N1	2325887076	SSXNQXQZSNBSST-UHFFFAOYSA-N	392.463	3.204	30	50	GGEA	
Cc1nc(C2(/N=C(/O)[C@@H]3CCS(=O)(=O)c4ccccc43)CCCC2)no1	328833656	LHNGKAFIXCUDAJ-CQSZACIVSA-N	375.450	3.065	30	50	GGEA	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1COCCN1C(=O)CC1(C#N)CCC1	1775959521	DAWAUEWPYWGXFC-LJQANCHMSA-N	378.476	3.473	30	50	GGEA	
O=S(=O)(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1	1193019	SNOHXGPDAIFWMU-VCHYOVAHSA-N	378.251	3.243	30	50	GGEA	
C=C(C)CNC(=O)C1CCN(C2CCN(CCCc3ccccc3)CC2)CC1	15073310	RQDTYJGNVCUSND-UHFFFAOYSA-N	383.580	3.488	30	50	GGEA	
CN(C)Cc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2C#N)cc1	751065271	FYFNOPFGNGCKNA-UHFFFAOYSA-N	377.897	3.094	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C	257348686	HYPKNITXJMDRAR-STFVCFROSA-N	390.520	3.270	30	50	GGEA	
CC#CCN(Cc1ccco1)C(=O)[C@H]1CCC(=O)N(Cc2ccccc2F)C1	14949083	DWZNWUUGDDXJNK-SFHVURJKSA-N	382.435	3.209	30	50	GGEA	
CN(Cc1ccc(C#CCO)s1)[C@H]1CCCN(C2Cc3ccccc3C2)C1	23358639	ZDZGVIYUXOVUPD-FQEVSTJZSA-N	380.557	3.156	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccn1	828250486	PNHGIHFWAXHASD-DEOSSOPVSA-N	398.466	3.486	30	50	GGEA	
Cc1nc(-c2ccc(Cl)cc2)n(Cc2cccc(C#N)c2)c(=O)c1CCO	169775236	ONUVCJSFVROQLB-UHFFFAOYSA-N	379.847	3.327	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H]2CCN(c3ccccc3C(F)(F)F)C2=O)N=N1	2325892573	SDNPCEQWRRTFPN-AWEZNQCLSA-N	392.381	3.283	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nc2sc(C)cc2c1=O	2813905	LMGKDBGPEMLWCF-UHFFFAOYSA-N	378.504	3.140	30	50	GGEA	
Cc1ccccc1N1CC[C@H](CNS(=O)(=O)c2ccc(C#N)cc2Cl)C1	826776990	JMMZYTGJZMXQEZ-MRXNPFEDSA-N	389.908	3.325	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F	6786202	OTLJHKAPSGCDEU-GOSISDBHSA-N	385.391	3.059	30	50	GGEA	
Cc1cccc(-c2ncc(CNC3CCN(c4ncccc4C#N)CC3)cn2)c1	55327549	UITDQFUHZGBHGC-UHFFFAOYSA-N	384.487	3.477	30	50	GGEA	
COc1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C/C=Nc1ccccc1)O2	575346901	BALZGMVMNNRLKY-FMLQIJDPSA-N	388.445	3.416	30	50	GGEA	
Cc1ccc(-c2nc(N3CCN(CCO)CC3)ncc2-c2cccc(C#N)c2)cc1	65406870	MTGKGVMOOWFGPE-UHFFFAOYSA-N	399.498	3.105	30	50	GGEA	
COc1ccc(F)cc1CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	1776000198	MHBLRYGMPPHIPL-UHFFFAOYSA-N	375.249	3.167	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1	12970149	RXDGUPBFKSDJPP-IBGZPJMESA-N	396.443	3.013	30	50	GGEA	
Cc1nc(O)c2c(n1)[C@@]1(CCCN(c3nc4c(cc3C#N)CCCC4)C1)CC2	1857708795	NUYCWKYKYRUSAO-QFIPXVFZSA-N	375.476	3.121	30	50	GGEA	
COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1[N+](=O)[O-]	1185694	TUYYBCKBOJVDIS-UHFFFAOYSA-N	384.355	3.397	30	50	GGEA	
C#CCOc1ccc([C@H]2NC(=O)NC(CCC)=C2C(=O)OCC)cc1OCC	4867186	WXIULMNKKSZFOG-LJQANCHMSA-N	386.448	3.069	30	50	GGEA	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1O	13124705	RZIFQCBFKYQYCX-UHFFFAOYSA-N	380.473	3.245	30	50	GGEA	
CC#CCOc1ccc([C@@H](C)OC(=O)CCn2cnc3ccccc3c2=O)cc1	170609435	YXXSOSVFLHZBDH-QGZVFWFLSA-N	390.439	3.493	30	50	GGEA	
C=C[C@@](C)(O)CCC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(CC)cc2)CC1	2325806725	CTNADGANWGLNMP-FDDCHVKYSA-N	386.536	3.277	30	50	GGEA	
CN(C(O)=Nc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1)C1CCCCCC1	329530970	WCTMTDQNKQWAHH-UHFFFAOYSA-N	399.539	3.340	30	50	GGEA	
C=C([C@H](CO)COCc1ccc(OC)cc1)[Sn](C)(C)C	169831851	OQIHOUHNJMHZOT-LOSFGHDGSA-N	385.092	3.254	30	50	GGEA	
C#CCCC1(CCC(=O)NCc2cccc(NC(=O)c3cccnc3)c2)N=N1	2325891919	GNGRDDOBRGWGGH-UHFFFAOYSA-N	375.432	3.306	30	50	GGEA	
C=C(C)CN(CC)Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC	55228558	PFQKHOWFOHKMMO-UHFFFAOYSA-N	397.585	3.424	30	50	GGEA	
CCOC(=O)[C@@]1(CCOC)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	55119750	ODPVDKRHPHYGOC-OAQYLSRUSA-N	393.549	3.052	30	50	GGEA	
N#Cc1c(N)nc2c(c1-c1ccc(Br)cc1)c(=O)nc1sccn12	19933110	UYWLXERNAWSTFY-UHFFFAOYSA-N	398.245	3.188	30	50	GGEA	
COc1ccc(Cl)cc1C(=O)N1CC(=O)N(c2ccccc2C#N)C[C@@H]1C	82087467	AAERLHQNSLCLLV-ZDUSSCGKSA-N	383.835	3.098	30	50	GGEA	
Cc1cccc(/C(N)=N/OC(=O)c2ccccc2I)c1	5102674	BLWHTKGZTSEPTL-UHFFFAOYSA-N	380.185	3.077	30	50	GGEA	
Cc1c(/N=C/c2ccc(N3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C	880350	JPHYRCOAMMMCGU-XQNSMLJCSA-N	376.460	3.072	30	50	GGEA	
COc1cccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	19762572	UTNYSOCKZWJDOU-UTKZUKDTSA-N	397.471	3.385	30	50	GGEA	biogenic
C[C@@H]1CN(c2ccccc2)C(=O)CN1C(=O)CC1=C(c2ccccc2)CCC1=O	82136889	RBYMPXWSODUTRF-QGZVFWFLSA-N	388.467	3.457	30	50	GGEA	
C=C(Cl)COc1nc2cc(SC)ccc2cc1CNCCn1cncn1	14995996	IKZJWYGZTAZONE-UHFFFAOYSA-N	389.912	3.469	30	50	GGEA	
CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1c1ncccn1	371815732	JVNDMSCXSBGNNH-AQNXPRMDSA-N	375.476	3.144	30	50	GGEA	
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]21C	257355278	AAPZMQVULRVUEU-JQCRSJHRSA-N	398.499	3.324	30	50	GGEA	
Cc1nc(CN2CCC[C@@]3(CCCN(Cc4ccccc4C#N)[C@@H]3C)C2=O)no1	1940196946	GWCODGYMNCSNSZ-OPAMFIHVSA-N	393.491	3.043	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCN(C3CC3)[C@H]2c2cccc(OC)c2)N=N1	2325892312	IRAXZLBXZUNHKN-CTNGQTDRSA-N	380.492	3.445	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)[C@H](CCO)C2)cc1	36385783	IVTUZADYGBIAHW-HSZRJFAPSA-N	384.564	3.010	30	50	GGEA	
C[C@@H]1COCCN1c1ccc(NC(=O)/C=C/c2ccc(OCC#N)cc2)cc1	152149211	GFGDDTIZLCMCCZ-DPTHPHEISA-N	377.444	3.466	30	50	GGEA	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@H](c3cccc(Cl)c3Cl)[C@]12C#N	217592954	JVADAEPYKLFVFA-BPUTZDHNSA-N	379.247	3.208	30	50	GGEA	
CC(=O)O[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	254499036	JPBGWEMFLWGZNK-XMVYKLQCSA-N	390.520	3.029	30	50	GGEA	
O=c1c2ccccc2nc(NN=Cc2ccc([N+](=O)[O-])o2)n1-c1ccccc1	252678888	HEWGEUUTHHTMDV-UHFFFAOYSA-N	375.344	3.333	30	50	GGEA	
CC[C@@H](c1cccnc1)N(C)C(=O)NC1CCN(c2ncccc2C#N)CC1	584901486	ZWXAVUGNEDKKKV-IBGZPJMESA-N	378.480	3.110	30	50	GGEA	
Cn1nc(C(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)c2cc(F)ccc21	1776002811	FFOUGKRNLFFMFF-ZSEKCTLFSA-N	399.275	3.411	30	50	GGEA	
Cc1c(C#N)c(-c2ccc(C(=O)N3CCN(C)C(=O)[C@@H]3C)cc2)nc2ccccc12	2356147727	LSTDHWKCXMEFMG-INIZCTEOSA-N	398.466	3.385	30	50	GGEA	
COc1cc(N2CCN(/C(O)=N/C[C@@H]3CCOc4ccccc43)CC2)ccc1F	328736259	JNOWCMBLRCCQNV-INIZCTEOSA-N	399.466	3.437	30	50	GGEA	
O=C(NCc1cccs1)[C@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	299784858	IFRCTTIYPNLKIS-LJQANCHMSA-N	378.497	3.045	30	50	GGEA	
COCc1cc(C)nc(SCC(=O)NC2C3CC4CC(C3)CC2C4)c1C#N	4973664	VLRRFHYYRSFFSA-UHFFFAOYSA-N	385.533	3.441	30	50	GGEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccccn2)cc1Br	6007083	ZTOALYBVRLXJSG-GIJQJNRQSA-N	390.266	3.282	30	50	GGEA	
O=C(ON1C(=O)CN(C(=O)c2ccccc2)[C@@H]1c1ccccc1)c1ccccc1	23279804	XZFLLQFHRPSWTI-NRFANRHFSA-N	386.407	3.442	30	50	GGEA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)c1	2531634	KYCPITLPKKRSFE-DJKKODMXSA-N	392.278	3.144	30	50	GGEA	
Cc1ccc(Oc2ccc(N=C(O)N3CCN4CCOC[C@H]4C3)cn2)cc1C	329643634	AKBIZVBJGZNSEQ-GOSISDBHSA-N	382.464	3.053	30	50	GGEA	
N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12	56898757	AQRLDDAFYYAIJP-UHFFFAOYSA-N	376.435	3.179	30	50	GGEA	investigational
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3ccccc32)cc1	169904141	KRZHRMGPJBEROU-UHFFFAOYSA-N	397.305	3.486	30	50	GGEA	in-vitro
COc1cc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	5614199	TZZACQXEUHDPFP-AWEZNQCLSA-N	395.253	3.160	30	50	GGEA	
CC(=O)C1=C(C)N[C@@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1	19335639	KRRJQHPTJDECOC-RBUKOAKNSA-N	382.376	3.299	30	50	GGEA	
CC(=O)O[C@@H]1CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]3CC=C(C(C)=O)[C@]3(C)CC(=O)[C@H]12	254590277	XQFUUGSFSPEIRU-QNGLGQANSA-N	384.472	3.364	30	50	GGEA	
Cn1ncc(C(=O)N2C[C@H](c3cccc(C(F)(F)F)c3)OC(C)(C)C2)c1C#N	497835498	HZBOLGJMXGQCKP-MRXNPFEDSA-N	392.381	3.303	30	50	GGEA	
CC(C)N1CCCC[C@H]1CNC(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1	1875366745	KBSIAMZMKDPXIU-SJORKVTESA-N	379.354	3.127	30	50	GGEA	
C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cccc(F)c1	1067713	AJBJGXSWRIZXGJ-GOSISDBHSA-N	381.407	3.486	30	50	GGEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@@]4(C)[C@@H]21	257350725	ZPMXXAQAMXLLIS-BYSUWDLASA-N	388.504	3.476	30	50	GGEA	
CC1(C)OB([C@H]2CCN(C(=O)N[C@H](C3CCOCC3)C3CC3)C2)OC1(C)C	1776007517	JDOFALLUGNOPHP-IRXDYDNUSA-N	378.322	3.069	30	50	GGEA	
CN(C)[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1	1776007635	QNTQSHRKRHQUMN-DLBZAZTESA-N	379.354	3.127	30	50	GGEA	
COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc([N+](=O)[O-])c(C)c1	2286417	ZBLJRFFIZBUMPL-FYJGNVAPSA-N	385.420	3.157	30	50	GGEA	
C=C(C)CN(C)Cc1cnc(S(=O)(=O)C2CCCCCC2)n1CCOC	55253607	UZYFFOARJKPREF-UHFFFAOYSA-N	383.558	3.034	30	50	GGEA	
CCn1ncc(Cl)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2	2774628	OCBQTEZVAVEULJ-UHFFFAOYSA-N	393.925	3.495	30	50	GGEA	
COCCC/N=C(/NCC[C@@H]1CCCO1)[C@H](C#N)c1nc(C(C)C)cs1	240668186	HMURVMUDFVZVRQ-HOTGVXAUSA-N	378.542	3.467	30	50	GGEA	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1	1857530589	DCWFJQCBWNSOSB-UMBPUVEWSA-N	381.879	3.342	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H]2CCN(C3CC3)[C@@H]2c2cccc(OC)c2)N=N1	2325892314	IRAXZLBXZUNHKN-PZJWPPBQSA-N	380.492	3.445	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	100334949	MKOCHHZBQPEFGS-QGZVFWFLSA-N	386.404	3.077	30	50	GGEA	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1	105210991	RTWHMHDTOXWSFN-IGGCCQSFSA-N	390.395	3.176	30	50	GGEA	
N#Cc1c(N)nc2c(c1-c1ccccc1OCCN1CCOCC1)CCCCC2	67675210	FKASOOJAKLBFOL-UHFFFAOYSA-N	392.503	3.182	30	50	GGEA	
N#Cc1ccccc1C(=O)N1CCC[C@@H](c2nccn2Cc2cscn2)C1	95376254	SESWIDDLAYZSCG-MRXNPFEDSA-N	377.473	3.279	30	50	GGEA	
C=C(C)COc1ccccc1NC(=O)NCc1csc(N2CCOCC2)n1	95531656	NQQGWHVLWLSIEY-UHFFFAOYSA-N	388.493	3.256	30	50	GGEA	
C[C@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@H]2CC[C@]3(O)C(=O)CF)[C@@]2(C)CCC(=O)C=C12	257355433	AQKQDPGSWSFRHL-RMHRYSDWSA-N	378.484	3.005	30	50	GGEA	
COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)cc1	944367	OXYJPWZRSITOTB-IBGZPJMESA-N	386.415	3.086	30	50	GGEA	
C#Cc1ccc(CN2CCC[C@@H](CCC(=O)N(C)C3CCN(C)CC3)C2)cc1	11950194	YKCMEPXOLKIAAA-NRFANRHFSA-N	381.564	3.213	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)C(=O)NC1=S	12343721	JCQFODYDSIPTTO-PDGQHHTCSA-N	396.443	3.217	30	50	GGEA	
C[C@@H]1CN(Cc2ccccc2)C[C@@H]1/N=C(/O)NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	329563429	RZMMRCQKFMGUDZ-ISBZZHQGSA-N	383.536	3.094	30	50	GGEA	
C=CCCC(=O)N(Cc1nccn1C)[C@@H]1CC12CCN(C(=O)/C=C(/C)CC)CC2	1775989122	DUYYQPCTJUJLFF-NZCCEVMUSA-N	398.551	3.452	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)Cc4cn5cc(F)ccc5n4)C[C@H]2C3)OC1(C)C	1776002906	LLLGPSJSEYVTDO-SZNDQCEHSA-N	399.275	3.101	30	50	GGEA	
C=CCNC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCCC2	2501851	CVJWMXWILOCNFZ-INIZCTEOSA-N	398.484	3.321	30	50	GGEA	
COc1cc(C#N)ccc1OCCN1CCC[C@@H]1c1nc2c(n1C)CCCC2	275896084	IBARXCQGGSXDSS-LJQANCHMSA-N	380.492	3.395	30	50	GGEA	
COc1ccc(C2(/C=N/OC[C@H](O)CNC(C)(C)C)CCCC2)cc1OC	3188364	KDCNMBQNRSIXSS-HAFIMRKLSA-N	378.513	3.267	30	50	GGEA	
CC#CC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1	12718960	MVMCSTVEACPWLR-UHFFFAOYSA-N	390.483	3.052	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(NC(=O)NC3CCN(C)CC3)cc2)N=N1	2325892263	GTINETXSHPLUSC-UHFFFAOYSA-N	396.495	3.197	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccccc2[N+](=O)[O-])cc1	6876138	ABRDATQCYKDOKP-WOJGMQOQSA-N	384.421	3.118	30	50	GGEA	
C=CCN(Cc1ccccc1OCC)C(=O)c1cnc2cccc(C)n2c1=O	55326565	VCMYMGPLGMCLHM-UHFFFAOYSA-N	377.444	3.230	30	50	GGEA	
C=CCSc1nnc([C@H]2CCCN(Cc3ccc(C(=O)OC)cc3)C2)n1C	20992835	LERSHNNFZIFTJB-KRWDZBQOSA-N	386.521	3.259	30	50	GGEA	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCCO	20500894	RMBRZSGEUBTZSL-UHFFFAOYSA-N	397.471	3.157	30	50	GGEA	
N#Cc1cccc(/C=C/C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1	121153952	CGAKXQXPSSWCST-CMDGGOBGSA-N	385.467	3.399	30	50	GGEA	
Cc1ccc(C)c(N2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)c1	825162229	VHHASRQFSYFZQB-UHFFFAOYSA-N	376.500	3.388	30	50	GGEA	
CC1(C)OB([C@H]2CCN(C(=O)NC[C@H]3CCOC4(CCC4)C3)C2)OC1(C)C	1776007811	YGNOSBXULRZXQX-HOTGVXAUSA-N	378.322	3.213	30	50	GGEA	
Cc1ccc(/C=C2\SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)o1	13520863	JPLXZLVPSVAFLM-KTNAISAUSA-N	389.414	3.437	30	50	GGEA	
C#CCN1C(=O)S/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O	13939682	QKIOQYWKFQOVQZ-WQLSENKSSA-N	382.235	3.136	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	17993777	DGMQLSIARKYLNP-GOSISDBHSA-N	383.444	3.250	30	50	GGEA	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21	783828	KTDHQQKZJJGFBG-FQEVSTJZSA-N	398.256	3.198	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccncc1)c1cccs1	6813496	PFMNYBOMJTWMDD-QGZVFWFLSA-N	377.425	3.317	30	50	GGEA	
CSCC[C@@H](C)N(C)S(=O)(=O)c1cc(Br)ccc1C#N	225834911	UGYFTBDNZQKIPN-SNVBAGLBSA-N	377.329	3.083	30	50	GGEA	
N#Cc1ccc(NC(=O)NCC2(N3CCOCC3)CCCC2)c2ccccc12	96154085	YQBWTHDMKWRSPF-UHFFFAOYSA-N	378.476	3.478	30	50	GGEA	
CC(C)N1CCCC[C@@H]1CNC(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1	1875366743	KBSIAMZMKDPXIU-IAGOWNOFSA-N	379.354	3.127	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nc2sc(CC)cc2c1=O	2180584	BKXSQBRFVNYOJG-UHFFFAOYSA-N	392.531	3.394	30	50	GGEA	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	2947685	KJPBROKPUKJOAZ-SFQUDFHCSA-N	380.787	3.018	30	50	GGEA	
C/N=C(/Nc1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	4523515	ZOLNFCCSQGKUKD-INIZCTEOSA-N	387.436	3.297	30	50	GGEA	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)C(C)(C)C)NC2=O)cc1	15768418	LBBFIQWEIZVOSR-OOXYOOLHSA-N	390.509	3.424	30	50	GGEA	
CSc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1	20028861	WUGUMESBKUVGHH-FQEVSTJZSA-N	398.528	3.235	30	50	GGEA	
Cc1c(C#N)c(-c2ccc(C(=O)N3CCN(C)C(=O)[C@H]3C)cc2)nc2ccccc12	2356147728	LSTDHWKCXMEFMG-MRXNPFEDSA-N	398.466	3.385	30	50	GGEA	
C=CCOc1ccccc1CN(CC)C(=O)C1CCN(c2ncccn2)CC1	55371051	UTGINIPZAPFIIX-UHFFFAOYSA-N	380.492	3.307	30	50	GGEA	
COC(=O)c1cc(O)c2c(C(F)(F)F)ccc(B3OC(C)(C)C(C)(C)O3)c2n1	170005508	PXGYUUHLOSRCMI-UHFFFAOYSA-N	397.158	3.045	30	50	GGEA	
COc1ccccc1N1CCN([C@H]2CCCN(c3nc(C)ccc3C#N)C2)CC1	72160953	FTMZISWJAHCTSI-FQEVSTJZSA-N	391.519	3.061	30	50	GGEA	
CC(=O)OCC(=O)[C@]12O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253527913	QZHWBQCNOKNTPO-NQEDKIGKSA-N	386.488	3.398	30	50	GGEA	
C#CCCCC(=O)Nc1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1	192042862	HCPOTSYEWDLVBZ-UHFFFAOYSA-N	390.436	3.377	30	50	GGEA	
COc1cccc(Cl)c1C/C(O)=N/C[C@@H]1CCn2ncc(C(=N)O)c2C1	328607935	XPMTZLPIXZXXHJ-LLVKDONJSA-N	376.844	3.190	30	50	GGEA	
CCOc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OC(F)F	4716247	YITUXBUVQMUOHH-INIZCTEOSA-N	376.363	3.300	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4cn(CC(F)(F)F)cn4)C[C@@H]2C3)OC1(C)C	1776002797	DRKLJHCWOVXGQB-YVEFUNNKSA-N	399.222	3.144	30	50	GGEA	
Cc1cnc(CN2C[C@@]3(CCCN(Cc4ccccc4C#N)C3)CCC2=O)cn1	91656050	ISGQMSLYZKIPMW-QHCPKHFHSA-N	389.503	3.062	30	50	GGEA	
Cc1nn(-c2ccccc2)c(O)c1/C=N/n1c(S)nnc1-c1ccccc1	5611734	RMJADTPTDQMDSG-UDWIEESQSA-N	376.445	3.316	30	50	GGEA	
C=CCCC(=O)N1CC[C@@H](O)[C@]2(CCCN(C(=O)c3ccc(C)c(C)c3)C2)C1	1857686901	HHRAKELPNNHXLQ-NFBKMPQASA-N	384.520	3.085	30	50	GGEA	
N#Cc1ccccc1C(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1	1857719570	OSMFSCFNIMCSGM-VXKWHMMOSA-N	375.472	3.236	30	50	GGEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccc(O)c2)cc(OC)c1OC	6004633	BSGRYDSPXIZRSK-VXLYETTFSA-N	386.433	3.221	30	50	GGEA	
C#CCN(CC=C)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1	12308518	YKCZNRPGRIPXTH-UHFFFAOYSA-N	389.499	3.386	30	50	GGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1	17162202	RGOFOYJMNCQNBE-IBGZPJMESA-N	398.459	3.208	30	50	GGEA	
COc1cccc(-c2nnc(S)n2/N=C/[C@@H]2c3ccccc3CC[C@H]2O)c1	25781559	MAZBWPJOOWNMFS-YMLLVQOGSA-N	380.473	3.167	30	50	GGEA	
N#CC(CCN1CCN(c2cccnn2)CC1)(c1ccccc1)c1ccccc1	170607406	GRIYOELPIQJHCB-UHFFFAOYSA-N	383.499	3.499	30	50	GGEA	
N#CCCn1cc(C(=O)NCC(F)F)c(-c2cccc(Br)c2)n1	888093211	BONFGOMPVIHCTB-UHFFFAOYSA-N	383.196	3.221	30	50	GGEA	
CCc1cccc(CC(=O)N2CC[C@]3(NC(=O)C#CC(C)(C)C)CCC[C@@H]23)c1	1775991355	KZEWERHBINFTFH-HYBUGGRVSA-N	380.532	3.481	30	50	GGEA	
Cc1cc(C)cc(OCC(=O)O/N=C(\N)c2cccc(Br)c2)c1	4832168	AMFUHRMEQKPWEV-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
C=CCn1c(=O)c(CNC2CCN(C(=O)OCC)CC2)cc2cc(C)ccc21	12098810	BBWXKMHHUVCLOX-UHFFFAOYSA-N	383.492	3.206	30	50	GGEA	
Cc1cccc(-c2cncc(/C(O)=N/C3CCN([C@@H]4CCN(C)C4=O)CC3)c2)c1	329346539	VFQQHOMUWLHXBE-OAQYLSRUSA-N	392.503	3.057	30	50	GGEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1	6007002	VXGDFJMOLOJFPU-VXLYETTFSA-N	386.433	3.221	30	50	GGEA	
[N-]=[N+]=Nc1ccc(NCCCCCC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])c1	73311359	NGXDNMNOQDVTRL-UHFFFAOYSA-N	390.356	3.116	30	50	GGEA	
CCOc1ccc(/N=C2\N=C(O)C[C@H](C(=O)Nc3ccc(OCC)cc3)N2)cc1	16996477	MUZKWLGICAKXDR-GOSISDBHSA-N	396.447	3.429	30	50	GGEA	
C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(O)CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O	136591148	YSHITMOTGBUVPS-CKPVPAQKSA-N	392.492	3.273	30	50	GGEA	biogenic
C=CCc1cccc2cc(C(=O)NCc3ccc(C(=O)OCC)o3)c(=O)oc12	1121937	JNPVAYMDVBTXCC-UHFFFAOYSA-N	381.384	3.221	30	50	GGEA	
N#Cc1ccccc1CN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1	96149546	UWCOQKUANSUSHH-UHFFFAOYSA-N	387.491	3.109	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)cc2)cc1OC	4986895	RQIGPGJHYOPNFT-NVXWUHKLSA-N	393.439	3.414	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1	6812899	AMNJUXKEQSUYKO-LJQANCHMSA-N	399.418	3.367	30	50	GGEA	
Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@H](C#N)C3)csc2C1	426640344	DKGHTSXLBPNMOO-OAHLLOKOSA-N	384.505	3.287	30	50	GGEA	
C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cccnc1	9304406	RTIYFQGNXSCIAH-LBPRGKRZSA-N	386.506	3.410	30	50	GGEA	
CCc1nnc(/N=C(\O)CN2CCN(Cc3cccc(Cl)c3)CC2)s1	20213844	RKKLNEKPOGDSRA-UHFFFAOYSA-N	379.917	3.160	30	50	GGEA	
CNC(=O)c1ccc([C@@H]2CCCCN2C/C(O)=N/Cc2sccc2C)n1C	328646987	SZVAEUOQPMBEPO-INIZCTEOSA-N	388.537	3.438	30	50	GGEA	
C=CCOc1ccccc1CN1CCN(Cc2ccccc2F)[C@H](CCO)C1	77345010	ZFWARBPBYQFCDQ-OAQYLSRUSA-N	384.495	3.459	30	50	GGEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@H]5O[C@@]5(C(C)=O)[C@]4(C)CC(=O)[C@H]32)C1	257347462	IKTIOUOCDGDFJO-LAHLPIPOSA-N	388.504	3.476	30	50	GGEA	
CCc1ccc(N2CCN(C(=O)C(=O)Nc3ccc(C#N)cc3)CC2)cc1Cl	807298793	HZMXYZGVLUIPAA-UHFFFAOYSA-N	396.878	3.061	30	50	GGEA	
C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C(C)C)cc1	4856278	UUVRUYBKSWDNFD-UHFFFAOYSA-N	388.489	3.292	30	50	GGEA	
C/C(=N\N=c1\[nH]c(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(O)cc(O)cc1O	43761309	GUCLMOUXOAYGOB-DJKKODMXSA-N	386.389	3.093	30	50	GGEA	
Cc1c(CN[C@H]2CCN(c3ccccc3C(F)(F)F)C2=O)cc(C#N)n1C	170084437	OMJXMRNUIKSNFG-INIZCTEOSA-N	376.382	3.119	30	50	GGEA	
C=CC[C@@]12C=C(OC)C(=O)[C@@H](C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	253485417	OKURGHZJDGLSIP-QQZVNYBESA-N	386.444	3.307	30	50	GGEA	biogenic
N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2cccc([N+](=O)[O-])c2)n1	3372197	NDBCBVXHHQGWOR-UHFFFAOYSA-N	375.388	3.302	30	50	GGEA	
Cc1cc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc(C)c1Cl	4690206	JZAPRHTUKCZOOC-UHFFFAOYSA-N	377.784	3.108	30	50	GGEA	
CCCn1ncc(-c2cc(-c3cccc(OCCO)c3)c(C#N)c(N)n2)c1C	71776399	WXCVCWBIYMOEOF-UHFFFAOYSA-N	377.448	3.156	30	50	GGEA	
O=[N+]([O-])c1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1	4599286	KDBRFZASNWTBNZ-XSFVSMFZSA-N	381.440	3.031	30	50	GGEA	
C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3	1129169	VOWAPORXSKMQNS-GFCCVEGCSA-N	394.518	3.006	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6786114	QHNPOBRTBOCYPR-SFHVURJKSA-N	396.399	3.210	30	50	GGEA	
CC(C)Oc1ccc(C(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@H]2C)cc1	82097016	DUIQDTLRYSDMHO-MRXNPFEDSA-N	377.444	3.223	30	50	GGEA	
CC1(C)OB(c2cccc(CN3CCN(c4ccccc4)CC3)c2)OC1(C)C	169745746	LWYSIPMQLIRJLX-UHFFFAOYSA-N	378.325	3.308	30	50	GGEA	
Cc1nc(-c2cccc(Cl)c2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO	169754402	OIVTVUCQJXTHOC-UHFFFAOYSA-N	379.847	3.327	30	50	GGEA	
C=CCOC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	2572444	FBNFRRNBFASDKS-LJQANCHMSA-N	395.411	3.098	30	50	GGEA	in-vitro
CSCC[C@H](C)N(C)S(=O)(=O)c1cc(Br)ccc1C#N	225834888	UGYFTBDNZQKIPN-JTQLQIEISA-N	377.329	3.083	30	50	GGEA	
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O	27642591	CTPOHARTNNSRSR-HVRWRITNSA-N	398.499	3.286	30	50	GGEA	in-vitro
COc1ccc(OC)c(S(=O)(=O)N/N=C/c2ccc(Cl)cc2Cl)c1	6736244	MSCSGGNDKZIRLD-GIJQJNRQSA-N	389.260	3.323	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4cc(F)cc5nccnc45)C[C@H]2C3)OC1(C)C	1776003029	RKKXKUMAHPFDCU-ASSNKEHSSA-N	397.259	3.467	30	50	GGEA	
N#Cc1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2	1177772	QAZWKHTXXIKZEE-UHFFFAOYSA-N	379.441	3.123	30	50	GGEA	
N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Br)cc1	4725321	LYKGQVRJNVQDIA-UHFFFAOYSA-N	383.629	3.345	30	50	GGEA	
Cc1cc(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)nn1[C@H](C)C1CC1	329245020	UYEPATLLJMYZKD-OAHLLOKOSA-N	381.455	3.136	30	50	GGEA	
CC/N=C1\S/C(=C\c2ccc(I)o2)C(=O)N1CC	18255049	SVUFEZWXVZLMOV-IXRMMZTMSA-N	376.219	3.196	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCO[C@@H](CN3CCCC3)[C@@H]2c2ccccc2)c1	1857715848	LAOQHMRXDBQLDH-VXKWHMMOSA-N	375.472	3.236	30	50	GGEA	
C=CCn1c(SCc2cccc3ccccc23)nc2c1c(=O)n(C)c(=O)n2C	796590	KWPMYYJFQFFWGS-UHFFFAOYSA-N	392.484	3.065	30	50	GGEA	
O=S(=O)(C1CC1)N1CCC[C@@H](/N=C(/O)N2CCCC[C@H]2c2ccccc2)C1	329712219	PTEARIYSYTXNPV-MJGOQNOKSA-N	391.537	3.084	30	50	GGEA	
C[C@H](/N=C(/O)N1CCC[C@H](Nc2ccc(N(C)C)nc2)CC1)c1ccncc1	328652670	WPAZYFOHKMDYFA-WMZOPIPTSA-N	382.512	3.484	30	50	GGEA	
Cc1cnc(CN2C[C@@]3(CCCN(Cc4ccc(C#N)cc4)C3)CCC2=O)cn1	91391272	HPXBLNPIPAUWNO-QHCPKHFHSA-N	389.503	3.062	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1	19882754	BSUJDTISSWRXHX-QGZVFWFLSA-N	388.464	3.417	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1OC	4943659	NPVKQLGATKEFBY-UHFFFAOYSA-N	379.416	3.339	30	50	GGEA	
CCOC(=O)[C@H](C/N=C(/O)c1snnc1C)C1C2CC3CC(C2)CC1C3	328594019	JKJKFFIRXZVKAA-BAPHQMLMSA-N	377.510	3.403	30	50	GGEA	
N#Cc1c(NC(=O)CN(CCO)[C@H]2CCCSC2)sc2c1CCCCC2	239591295	BAQCRKJSAWPTLO-AWEZNQCLSA-N	393.578	3.017	30	50	GGEA	
COc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1	95504408	VHUCFWMZTDMBBU-UHFFFAOYSA-N	392.459	3.233	30	50	GGEA	
N#CCC1(CS(=O)(=O)N2CCC[C@@H]2Cc2cccc(Br)c2)CC1	2325752557	AODCRULSDJGQPC-MRXNPFEDSA-N	397.338	3.480	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H]2CN[C@@H](c3ccc(Br)cc3)C2)N=N1	2325900573	AMDOKNAOGGCRHA-JKSUJKDBSA-N	389.297	3.324	30	50	GGEA	
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1cccnc1	713983	SPKVKEPPRRYOJD-IBGZPJMESA-N	389.455	3.426	30	50	GGEA	
CCOc1ccccc1CN1CCN(CC#Cc2ccccc2)C[C@H]1CCO	104474446	BYOHMPDSNZOPEC-HSZRJFAPSA-N	378.516	3.006	30	50	GGEA	
COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2C#N)[C@@H]2C3CCN(CC3)[C@H]12	72162425	HSAOOYGBSLAFEV-MDNUFGMLSA-N	387.483	3.269	30	50	GGEA	
CN1CCN(C(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C[C@H]1CCO	426578743	OSCIUUZLQLQXEJ-LJQANCHMSA-N	383.879	3.017	30	50	GGEA	
C=CCCC(=O)N(Cc1nccn1C)[C@H]1CC12CCN(C(=O)/C=C(/C)CC)CC2	1775989123	DUYYQPCTJUJLFF-VZWFDDOASA-N	398.551	3.452	30	50	GGEA	
N#Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1F	16651427	SEXFTAHRXAEZFB-UHFFFAOYSA-N	387.436	3.124	30	50	GGEA	
CC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@@H]1c1cccc([N+](=O)[O-])c1	19324910	KRRJQHPTJDECOC-MOPGFXCFSA-N	382.376	3.299	30	50	GGEA	
C=CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2ccccc21	4531361	YPHUIROGSUGYNG-VXPUYCOJSA-N	397.412	3.081	30	50	GGEA	
CC1(C)Cc2ccccc2C2=NN[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N21	3668094	VISLAHYTTBTJPT-OAHLLOKOSA-N	385.283	3.067	30	50	GGEA	
Cc1cccnc1C/N=C(/O)N1CCC[C@@H](Nc2ccc(N(C)C)nc2)CC1	328631326	KHWCPGOWXQGJMX-QGZVFWFLSA-N	382.512	3.232	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2	4624841	XKWZDBJTYATYED-GOSISDBHSA-N	375.380	3.157	30	50	GGEA	
N#Cc1nc(O)n(-c2ccc(Cl)cc2)c(=N)c1N=Cc1ccc2c(c1)OCO2	253534431	JACTWSWYNMCTEV-UHFFFAOYSA-N	393.790	3.062	30	50	GGEA	
N#Cc1ccc(-c2ccc(C(=O)N3CCCN(c4ncccn4)CC3)cc2)cc1	426488293	QPCLPJAURDPRSM-UHFFFAOYSA-N	383.455	3.368	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC[C@]2(CCc3c[nH]nc32)C1	1775983539	ZKLAIPHATVDQTH-QHCPKHFHSA-N	375.472	3.423	30	50	GGEA	
O=C(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)cc1	1392836	ZUEXWWDGLNLRIM-UHFFFAOYSA-N	392.864	3.338	30	50	GGEA	
N#Cc1cccc(CN2CCC3(CCN(Cc4ccncc4)CC3)[C@@H](CO)C2)c1	97694834	LYRKWIXKNPCYGK-HSZRJFAPSA-N	390.531	3.050	30	50	GGEA	
N#CCCOCCN1CC[C@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1	952892506	ODFMBCXRCUWQMK-KRWDZBQOSA-N	398.360	3.312	30	50	GGEA	
Cc1cnc(N2C[C@H](C#N)[C@]3(C2)C(=O)Nc2ccccc23)nc1-c1ccccc1F	886038056	AYCFYWCIEXTQGT-WNSKOXEYSA-N	399.429	3.441	30	50	GGEA	
N#Cc1c(COc2ccc(O[C@H]3CCCCNC3=O)cc2)cn2ccccc12	170651003	DIKPURIKPJVJDL-NRFANRHFSA-N	375.428	3.437	30	50	GGEA	
CC(C)(C)c1nc(O)c2c(n1)[C@]1(CCCN(C(=O)c3cccc(C#N)c3)C1)CC2	1857701171	RGLHYYCWVZVIRM-HSZRJFAPSA-N	390.487	3.472	30	50	GGEA	
C[C@]1(O)CCOC2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2)C1	2356144466	ZCMFPBQAWIQAQU-QFIPXVFZSA-N	383.488	3.116	30	50	GGEA	
Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)c1cccc(C(F)(F)F)c1	3052745	CFZZLHNTYJWQHB-UHFFFAOYSA-N	383.273	3.162	30	50	GGEA	
CCOc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1	18117325	FGEZFZOUGDUCEK-KRWDZBQOSA-N	399.472	3.342	30	50	GGEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)c1cccc(OC(F)F)c1)CC2	91616678	ZRYYFPGOECDSDG-UHFFFAOYSA-N	378.419	3.319	30	50	GGEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(F)c(F)c3)CC2)C1=O	12156226	ZIGJRAWHHAOJCC-NRFANRHFSA-N	391.462	3.454	30	50	GGEA	
Cc1cc(C)nc(/N=C(\Nc2ccccc2)NS(=O)(=O)Cc2ccccc2)n1	13482705	VNYKOAKEFIPFQG-UHFFFAOYSA-N	395.488	3.313	30	50	GGEA	
Cc1nc(O)c2c(n1)[C@]1(CCCN(c3nc4c(cc3C#N)CCCC4)C1)CC2	1857708794	NUYCWKYKYRUSAO-JOCHJYFZSA-N	375.476	3.121	30	50	GGEA	
COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(C#N)c(N)n2)cc1	67726295	CLAAAKLWCZNJSI-UHFFFAOYSA-N	379.441	3.282	30	50	GGEA	
CNC(=O)c1ccc([C@@H]2CCCCN2C/C(O)=N/Cc2cccc(OC)c2)n1C	328632842	LMWQPVUESMTUIG-IBGZPJMESA-N	398.507	3.077	30	50	GGEA	
Cc1cc(C)c(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)c(C)c1	17078837	NBKYFMYCQACWKO-SSDVNMTOSA-N	386.452	3.453	30	50	GGEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@H]1c1ccc(C(N)=O)s1	82039623	LVZGGUSTWHAMRF-QGZVFWFLSA-N	392.484	3.346	30	50	GGEA	
COc1nccc(-c2cccc(C(=O)N(C)Cc3noc(C4CC4)n3)c2)c1C#N	299781330	UBQHLOXQLCICIW-UHFFFAOYSA-N	389.415	3.161	30	50	GGEA	
CC(C)(C)c1cc(NC(=O)CNc2cccc(B3OC(C)(C)C(C)(C)O3)c2)on1	950757166	CQCMIGAXQAHPRU-UHFFFAOYSA-N	399.300	3.322	30	50	GGEA	
COc1ccc2sc(C(=O)N3CCN(c4ccc(C#N)nc4)CC3)c(C)c2c1	170618621	YWVUWSDNYCCMPM-UHFFFAOYSA-N	392.484	3.447	30	50	GGEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	19925526	XJKSHQQCHUKJRI-MRXNPFEDSA-N	389.766	3.142	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H](CC)[C@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892188	DGALKPZVYPQFST-VQTJNVASSA-N	382.508	3.138	30	50	GGEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(F)cc1	4844444	IASZFBVEIXGSES-HNNXBMFYSA-N	391.196	3.472	30	50	GGEA	
C=CCOc1cccc(C(=O)N2CC(=O)N(c3ccc(OC)cc3)C[C@H]2C)c1	82146539	KSPOFDNCORWPEO-MRXNPFEDSA-N	380.444	3.138	30	50	GGEA	
CN/C(=N\c1ccccc1OC)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	95531867	KCRYKOFNLWQNSA-INIZCTEOSA-N	387.436	3.107	30	50	GGEA	
CCN(/C=N\S(=O)(=O)c1ccccc1-c1nnc(-c2ccccc2)o1)CC	17877926	QKLXVAZPQJICGD-ZHZULCJRSA-N	384.461	3.462	30	50	GGEA	
C=C(C)Cn1nc(CC(C)C)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1cccnc1	2356152435	ISHLCLCZMCEHTA-RTWAWAEBSA-N	395.507	3.251	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1	19827175	RYUFYYQBCINDCK-FQEVSTJZSA-N	393.487	3.392	30	50	GGEA	
C[C@@H]1N[C@H](C)CC[C@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1	2325850034	KAKAQEZPZDVEIU-QEEYODRMSA-N	391.475	3.461	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccncc1	20134942	AHXGKJNQWOHDIL-HXUWFJFHSA-N	393.487	3.310	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@H]3C[C@@H]3c3cccc(F)c3)nc2C#N)CC1	1775977630	ZZOSYFNEHDHGGY-CVEARBPZSA-N	384.411	3.235	30	50	GGEA	
N#Cc1cc(Cc2cnc(NC(=O)c3cnn4cccnc34)s2)ccc1F	1875263248	JXIIGSNVUDYSJW-UHFFFAOYSA-N	378.392	3.040	30	50	GGEA	
CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)C(C)(C)C)NC2=O)c1	12380239	CKBLJNPYGJYHFH-OOXYOOLHSA-N	388.493	3.227	30	50	GGEA	
COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N	719963	JJYPSCUAMIDDET-UHFFFAOYSA-N	380.231	3.120	30	50	GGEA	
COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)c1C#N	810881	CFMSJVVRCQXMCM-UHFFFAOYSA-N	380.231	3.120	30	50	GGEA	
N#Cc1ccccc1CN1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1	72454082	USVUXAOUZRVRAW-TUACAJSNSA-N	387.483	3.349	30	50	GGEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCCCC3)nc2c1=O	72474177	DCNGJBVNUVOBOO-UHFFFAOYSA-N	380.448	3.185	30	50	GGEA	
CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	169743699	ZMAVVXGWEHZLDW-UHFFFAOYSA-N	388.317	3.043	30	50	GGEA	in-vitro
C#CCO[C@@H](C)C(=O)N1Cc2cnn(-c3ccccc3Cl)c2CC(C)(C)C1	952893206	STEIVFVXCRZYKY-HNNXBMFYSA-N	385.895	3.475	30	50	GGEA	
N#Cc1cc(N2C[C@@H](F)C[C@@H](F)C2)cc(N2C[C@@H](F)C[C@@H](F)C2)c1[N+](=O)[O-]	1875318772	WALYRZSNIUTADL-KPWCQOOUSA-N	386.349	3.239	30	50	GGEA	
COC(=O)c1cc(NC(C)=C2C(=O)c3ccccc3C2=O)cc(C(=O)OC)c1	1144408	KSBBMKZERLIRPF-UHFFFAOYSA-N	379.368	3.025	30	50	GGEA	
C=C(C)COc1ccc(CN2CCN(c3nccnc3C#N)CC2)cc1OCC	55575954	GEIQWAKCECMVKZ-UHFFFAOYSA-N	393.491	3.024	30	50	GGEA	
CC(C)c1noc(CCC(=O)N2C[C@@H](C)[C@](C)(C/N=C(/O)OC(C)(C)C)C2)n1	328593822	NPUZBVFQLRZXIE-JLTOFOAXSA-N	394.516	3.339	30	50	GGEA	
COc1cc(N2CCN(/C(O)=N/C[C@H]3CCOc4ccccc43)CC2)ccc1F	328736260	JNOWCMBLRCCQNV-MRXNPFEDSA-N	399.466	3.437	30	50	GGEA	
Cc1noc([C@@H]2CCCCN2/C(O)=N/[C@H](C)[C@@H]2CCCN(C3CCC3)C2)n1	329391967	TUYZQZUTBVDKLU-KYJSFNMBSA-N	375.517	3.472	30	50	GGEA	
Cc1ccc(S(=O)(=O)OCC[C@@H]2CCN(C(=O)OC(C)(C)C)C(=O)C2)cc1	263624586	RUEXUMOIIUDRPE-HNNXBMFYSA-N	397.493	3.264	30	50	GGEA	
CC(=O)Nc1ccc(CC(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)cc1	1875368957	TWQGJXYGMBJZEG-JTSKRJEESA-N	398.312	3.272	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)N3CCO[C@@H](C4CCC4)C3)CC2)OC1(C)C	1875366901	WLCUJSVHSWWFHN-QGZVFWFLSA-N	378.322	3.166	30	50	GGEA	
N#Cc1ccc(N2CC[C@@H](N3CCO[C@H](c4cccc(Cl)c4)C3)C2=O)cc1	185625642	GYQFGWUXQUABCI-UXHICEINSA-N	381.863	3.390	30	50	GGEA	
Cc1nc(-c2cccc(Cl)c2)n(Cc2cccc(C#N)c2)c(=O)c1CCO	169781083	PLSPHXQWKVZTKH-UHFFFAOYSA-N	379.847	3.327	30	50	GGEA	
CN/C(=N\c1ccccc1OC)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	4749016	KCRYKOFNLWQNSA-MRXNPFEDSA-N	387.436	3.107	30	50	GGEA	
Cc1cc(Br)c(-c2ccc(C=NNc3nncn3N)o2)cc1C	239203201	RYEYWEZPHOOBQC-UHFFFAOYSA-N	375.230	3.077	30	50	GGEA	
Cc1nc(CCN(C)C(=O)c2ccc(-c3nc(C)c(C)cc3C#N)cc2)no1	584884128	LYWBCJNUPHCQKJ-UHFFFAOYSA-N	375.432	3.243	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2nn(Cc3ccccc3)cc2C(=O)OC)N=N1	2325893452	ALYSNJSAOVHURG-UHFFFAOYSA-N	379.420	3.012	30	50	GGEA	
C=CC[C@@H]1N(C(=O)Nc2ccc3c(c2)S(=O)(=O)CC(=O)N3)CCCC1(C)C	880983068	RTSRBLWOBOGMRO-INIZCTEOSA-N	391.493	3.011	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)N=N1	952882469	VSNHSKSTRZQDLW-GOSISDBHSA-N	380.492	3.447	30	50	GGEA	
N#Cc1cccc(OCC(=O)NCC[C@@H](O)c2ccc(Cl)c(Cl)c2)c1	225448128	KMGPWISSEONQAK-QGZVFWFLSA-N	379.243	3.484	30	50	GGEA	
CCc1cc(C#N)c(NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)s1	151353205	LPOKLWCVSKKHGL-SFHVURJKSA-N	398.463	3.488	30	50	GGEA	
N#Cc1ccc(OC(=O)c2cc(N3CCNC3=O)c(F)cc2F)c(Cl)c1	170645599	OVJYXNFHVHIXRV-UHFFFAOYSA-N	377.734	3.239	30	50	GGEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1	1216219	NWYHWAIRBMJCQZ-UHFFFAOYSA-N	397.796	3.166	30	50	GGEA	
C[C@@H]1CN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)C[C@@H](C)O1	17820995	GOFXOKCISOJMAB-HXWGJGGSSA-N	376.453	3.070	30	50	GGEA	
COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(OC)c1OC	18178550	DHPKWEDQAFHLJA-LPYMAVHISA-N	381.432	3.261	30	50	GGEA	
N#Cc1cccc(N[C@H]2CCO[C@@H]2C2CCN(C(=O)c3ccc(F)cc3)CC2)n1	1857533173	PDAHRUJILSUFST-PZJWPPBQSA-N	394.450	3.214	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC(O)(c3cccc4cnccc34)CC2)N=N1	2325886673	DVRWTADWEMFZJQ-UHFFFAOYSA-N	376.460	3.401	30	50	GGEA	
COC(=O)[C@@H]1CN(c2cc(C#N)ccn2)C[C@H]1c1ccc(Br)cc1	425273011	IACILWZMDIANKC-JKSUJKDBSA-N	386.249	3.109	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1	2800963	CSVPMFMRQXNUMN-LJQANCHMSA-N	381.428	3.170	30	50	GGEA	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)c1	20255439	NCOPCUWUORRVBU-HXUWFJFHSA-N	394.471	3.149	30	50	GGEA	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N=C(O)N1CCC[C@@H]1C1CCCC1	329135852	GOLYFPYAYCTWSL-IAGOWNOFSA-N	394.541	3.060	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)[C@@H]3Cc4cccc(F)c4O3)CC2)OC1(C)C	1776000185	LFPUSULQBMTICD-INIZCTEOSA-N	375.249	3.214	30	50	GGEA	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)OC(C)(C)C	205097669	PNRADUSPUQGVEG-UHFFFAOYSA-N	377.246	3.119	30	50	GGEA	in-vitro
Cc1cccc(/C(N)=N/OC(=O)c2ccc(I)cc2)c1	5112981	RFEKIEAKYVHWHV-UHFFFAOYSA-N	380.185	3.077	30	50	GGEA	
CC(=O)Nc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1	8993483	AVUIMYRTCFHOSV-UHFFFAOYSA-N	390.468	3.485	30	50	GGEA	
CC1(C)OB(c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)OC1(C)C	169747475	HHTYBMQOVQCLET-UHFFFAOYSA-N	383.278	3.178	30	50	GGEA	in-vitro
CCN1CCC[C@@H](CN(C)Cc2ccc(C#N)cc2OC)[C@@H]1c1cnn(C)c1	328656222	ZDMPXLZJJRRYLA-SIKLNZKXSA-N	381.524	3.205	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(CC(=O)N3C[C@@H](C)OC[C@@H]3C)c2)N=N1	1875387333	CDUHOKYELOQGSZ-DLBZAZTESA-N	396.491	3.159	30	50	GGEA	
CN(CC(=O)NC[C@@H]1CCCN(Cc2cccc(C#N)c2)C1)Cc1ccccc1	826791921	CLEDMGMLJUDDSU-QHCPKHFHSA-N	390.531	3.018	30	50	GGEA	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccccc1	7720954	YYMVFFXVTITOKF-UHFFFAOYSA-N	379.416	3.339	30	50	GGEA	
N#Cc1cccnc1N1CCC(n2ccnc2-c2cc(C#CCO)cs2)CC1	77358755	ALHRHUCRDAOSGB-UHFFFAOYSA-N	389.484	3.064	30	50	GGEA	
C=CCN1CC[C@H](CNC(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)C1	584896648	KQFRTNDYFYMCKR-OAHLLOKOSA-N	385.487	3.099	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@H](CNC(=O)CCc3c(C)noc3C)C2)n1	1506414956	JCWCMNISNUVNRS-GOSISDBHSA-N	395.507	3.140	30	50	GGEA	
CC(=O)C1=C(C)N[C@H](c2cccc([N+](=O)[O-])c2)N[C@H]1c1cccc([N+](=O)[O-])c1	19335643	KRRJQHPTJDECOC-OALUTQOASA-N	382.376	3.299	30	50	GGEA	
C=C(C)Cn1c(SCC(=O)OCC)nc2ccc(Br)cc2c1=O	1113008	NWXGUCUIGNOJHV-UHFFFAOYSA-N	397.294	3.390	30	50	GGEA	
Cc1nc(O)c(C#N)cc1C(=O)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1	67847140	UUCLWFPLBZOQKA-INIZCTEOSA-N	387.443	3.377	30	50	GGEA	
C#CCN(CC=C)C(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1	12206250	LOKCITVBZMQROW-MRXNPFEDSA-N	378.394	3.092	30	50	GGEA	
Cc1cc(C(=O)O/N=C(\N)c2ccc(Br)cc2)ccc1[N+](=O)[O-]	4682071	JJHKDEHSUBNQDC-UHFFFAOYSA-N	378.182	3.143	30	50	GGEA	
CC1(C)Cc2c(sc(N3C(=O)[C@H]4CC(Cl)=CC[C@H]4C3=O)c2C#N)CO1	100906390	MTJOQIVGYKHLFQ-MNOVXSKESA-N	376.865	3.493	30	50	GGEA	
CCN(CC)S(=O)(=O)c1cc(NC(=O)C2(C#N)CCCC2)ccc1Cl	170597260	ZHDVGUKXYVKDAH-UHFFFAOYSA-N	383.901	3.393	30	50	GGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1	1061871	LEKZNWYPEKHOLT-OXQOHEQNSA-N	396.487	3.408	30	50	GGEA	biogenic
C[C@H]1CCc2c(sc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c2C#N)C1	947414	HKMPRWLFHPGLCQ-RYUDHWBXSA-N	393.468	3.368	30	50	GGEA	
CCSc1ncc(Br)c(OCC#CI)n1	2506177	TXQVKWZCHMNFFD-UHFFFAOYSA-N	399.051	3.126	30	50	GGEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(C(=O)C(C)(C)c2ccccc2)C1	328605049	MBZORFWGVQYYIM-MRXNPFEDSA-N	398.507	3.045	30	50	GGEA	
C=CCN(CC=C)C(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)CC1	245257227	XHNAYLIARFFABX-QAQDUYKDSA-N	394.512	3.111	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C	14950599	WRUHWYOLNXAPSE-NRFANRHFSA-N	395.547	3.199	30	50	GGEA	
C[C@H]1Cc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc2O1	95502196	XVJGBMRQTMFYPN-AWEZNQCLSA-N	377.448	3.067	30	50	GGEA	
COc1cc(C#N)cc(Br)c1OC(=O)c1cccc([N+](=O)[O-])c1	4828273	HPERVTDEXKUECV-UHFFFAOYSA-N	377.150	3.457	30	50	GGEA	
C=CCN(CC=C)Cc1cnc(S(=O)(=O)C(C)C)n1CCc1ccccc1	20363089	UFAZEFNVGLDRNP-UHFFFAOYSA-N	387.549	3.482	30	50	GGEA	
COc1cc(/C=N/NC(N)=S)ccc1OCc1cccc(C(F)(F)F)c1	1395096	JWKGRVSWJFHZOU-LSFURLLWSA-N	383.395	3.460	30	50	GGEA	
CCOC(=O)CSc1nc2ccccc2c(=O)n1/N=C/c1ccc(C)cc1	2802767	FQEROWHNEIDQBK-CIAFOILYSA-N	381.457	3.242	30	50	GGEA	
C=CCOc1ccc(CN2CCC[C@H](CN3CCN(C)CC3)C2)cc1Cl	952961367	MDWKDOCSIGAXSU-LJQANCHMSA-N	377.960	3.364	30	50	GGEA	
CCSc1cc(CNC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)ccn1	188110671	WQWSHKOBAOYAAG-UHFFFAOYSA-N	397.548	3.339	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1cn([C@H](C)CC)cc(C(=O)NCc2ccco2)c1=O	14991370	XEGROBBDNLUGEO-MRXNPFEDSA-N	399.491	3.381	30	50	GGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	626023	FUZFKEXAOMQQBC-CQSZACIVSA-N	392.249	3.303	30	50	GGEA	
COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)ccc1OCc1ccc(Cl)cc1	9669248	IYQDFEXBRXASCG-UFFVCSGVSA-N	399.838	3.160	30	50	GGEA	
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)o1	19928012	BBOXQZXHPYEBIU-KRWDZBQOSA-N	388.851	3.381	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N=N1	2325891066	OMUJSFRYEWYBNF-UHFFFAOYSA-N	399.454	3.390	30	50	GGEA	
CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(C(=O)C#Cc2ccccc2)CC1	11705069	BTEOSNCZZHFBMC-FQEVSTJZSA-N	383.488	3.169	30	50	GGEA	
CN(CC1CCN(CCc2cccc(F)c2)CC1)C(=O)c1cc(C#N)cn1C	95519540	VVVDYWOVSVMRNA-UHFFFAOYSA-N	382.483	3.063	30	50	GGEA	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2)o1	245226758	KFTVOWXKQNSPKK-HBJARIJESA-N	376.387	3.473	30	50	GGEA	
CCOC(=O)c1cc(I)cc(Br)c1C#N	263623096	DOKUXVUBURPRDB-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CNC(=O)c1ccc([C@H]2CCCCN2CC(O)=Nc2oc(C)c(C)c2C#N)n1C	328644027	RNYPEHFSVPRHGE-QGZVFWFLSA-N	397.479	3.281	30	50	GGEA	
CCS(=O)(=O)c1ccc2c(c1)NC(=CC(=O)c1ccc(Cl)cc1)C(=O)O2	2082943395	YGWYBAFCNPHOTH-UHFFFAOYSA-N	391.832	3.231	30	50	GGEA	
C=C(CN1Cc2ccccc2-c2ccccc2C1)C(=O)N[C@H](C)c1nncn1C	2325826056	NHQMVDIYHKJWAM-QGZVFWFLSA-N	387.487	3.231	30	50	GGEA	
N#Cc1ccnc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3Cc2ccccc2)c1	2356144523	BRIYWDNUZICCPC-MLNNCEHLSA-N	386.499	3.402	30	50	GGEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]21C	257357245	MVSNUOQYIMBCLK-DAPXFGAASA-N	390.520	3.412	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1	19898794	KCMRMBCOWCPPNG-FQEVSTJZSA-N	378.472	3.443	30	50	GGEA	
C=CCOc1ccc(CN2CCC(O)(Cn3ccnc3)CC2)c(OCC=C)c1	55413470	WJBXVCZOEWBWAV-UHFFFAOYSA-N	383.492	3.040	30	50	GGEA	
COc1cccc(-c2n[nH]c3c2CN(Cc2cc(C#CCO)cs2)CC3)c1	20905462	QLIGBZQDBCFIHB-UHFFFAOYSA-N	379.485	3.049	30	50	GGEA	
N#Cc1ccc(=NCC(=O)NC2(c3cc(C(F)(F)F)ccc3Cl)CC2)[nH]c1	482166174	UISRFZSEPDXNDD-UHFFFAOYSA-N	394.784	3.265	30	50	GGEA	
COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1nnc2c(c1C#N)CCCC2	2325802080	GIQWUOOWHKIDAR-LJQANCHMSA-N	391.475	3.152	30	50	GGEA	
C=CCOc1nc2ccc(C)cc2cc1CN[C@@H](Cc1ccccc1)C(N)=O	14968335	JXQCDGJKKVCWKA-NRFANRHFSA-N	375.472	3.294	30	50	GGEA	
Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)[C@H](O)c2ccccc2)cc1	25781607	VMIVBOXDOYFORI-JBCNATCCSA-N	380.469	3.411	30	50	GGEA	
CCCCCCCCCn1c(N/N=C(\C)CC)nc2c1c(=O)[nH]c(=O)n2C	102296229	AZCNLWCPMCRFCX-HYARGMPZSA-N	376.505	3.372	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl	102562981	AQLYYMLYSRJENN-CYBUAMNDSA-N	382.243	3.249	30	50	GGEA	
N#Cc1ccc(CN2CCC(N[C@H]3CCCO[C@@H]3c3ccncc3)CC2)cc1	275394174	CDDOVOGHIVTGLQ-XZOQPEGZSA-N	376.504	3.428	30	50	GGEA	
CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	2894771	VHJACEOCSTXMDD-LGUFXXKBSA-N	393.447	3.194	30	50	GGEA	
COc1ccccc1C1(C(=O)N[C@H]2CC[C@H](CNc3ccc(C#N)nc3)C2)CC1	1875340806	STEBPMUIRHTXFF-IRXDYDNUSA-N	390.487	3.390	30	50	GGEA	
COc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	19770321	VRVRAGGWXCIIEL-QVKFZJNVSA-N	397.471	3.385	30	50	GGEA	biogenic
Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(C(N)=O)cc2)c1C#N	809369	QUQAFWKSAMZQGN-UHFFFAOYSA-N	394.378	3.110	30	50	GGEA	
O=C(O)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F	100912143	ZSVYXJMXQZLEJV-UHFFFAOYSA-N	375.065	3.003	30	50	GGEA	
CC(=O)/N=C1/NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)S1	5668713	LREMFNAOSDZKAP-VGOFMYFVSA-N	390.804	3.405	30	50	GGEA	
O=c1[nH]c2ccc(N/C(=N\S(=O)(=O)c3ccccc3)c3ccccc3)cc2[nH]1	13810643	MEOQGZMSAZYESR-UHFFFAOYSA-N	392.440	3.104	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1	6786168	JRSBCXRFOWWLCN-QGZVFWFLSA-N	387.819	3.270	30	50	GGEA	
CCO[C@@H](C)c1nc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cs1	1875259946	FMGVWCBCAUKXNC-ZDUSSCGKSA-N	388.468	3.214	30	50	GGEA	
N#Cc1cc(CN2CCC(F)(C#N)CC2)cc(CN2CCC(F)(C#N)CC2)c1	2325760998	JWEXMYONEKVELV-UHFFFAOYSA-N	383.446	3.214	30	50	GGEA	
N#Cc1ccc(N2CCC[C@@H]2C(=O)N2CC(c3ncnc4ccccc34)C2)cc1	1875308572	LRXNPRQPUDJMNT-OAQYLSRUSA-N	383.455	3.096	30	50	GGEA	
CCOc1ccc(C[C@@H]2S/C(=N\N=C\c3ccccc3OC)NC2=O)cc1	5565160	BWSYTJJQFYGTHY-LANLRWRYSA-N	383.473	3.258	30	50	GGEA	
COc1ccc(CN2C[C@@H]3CC[C@H](C2)CN3C(=O)c2ccccc2C#N)cc1	247879977	ISOKLNCULFEFKN-QUCCMNQESA-N	375.472	3.303	30	50	GGEA	
CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)/C1=N/N=C1\C(=O)Nc2ccccc21	109836514	MTBCHSCEHUGIEJ-MEFGMAGPSA-N	397.438	3.435	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)cc1	13003377	MDCXLTQNSNBQQH-SFHVURJKSA-N	385.416	3.211	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F	17137832	SDGQDPXEDHZAJV-GOSISDBHSA-N	383.375	3.269	30	50	GGEA	
CCOC(=O)c1c(Br)cc(I)cc1C#N	263624187	ODRUHVAGNZDUOM-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NCCN2CC[C@H](c3ccccc3)C2)c1	828172174	HFBNARXLZUWUTK-QFIPXVFZSA-N	376.500	3.028	30	50	GGEA	
Cn1c([C@@H]2CCCN2S(=O)(=O)Cc2csc(C#N)c2)nc2ccccc21	913990329	HJMLMPPWIZBPHO-KRWDZBQOSA-N	386.502	3.173	30	50	GGEA	
C=C(C)Cn1c(N)cc(=O)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1	4840432	VXJUQKAAOHUEQF-UHFFFAOYSA-N	398.410	3.151	30	50	GGEA	
CSc1nn2cc(CCN3CCOCC3)c(-c3ccc(F)cc3)nc2c1C#N	20386802	UAHKRMZOPNRNEX-UHFFFAOYSA-N	397.479	3.004	30	50	GGEA	
N#Cc1cccc(C2CCN(C(=O)CN3C[C@@H](c4ccccc4)CC3=O)CC2)c1	95518576	FOYZZOVFBMAMMQ-QFIPXVFZSA-N	387.483	3.280	30	50	GGEA	
C#CC[C@@]1(C(=O)NCc2cccc(CN(C)C)c2)CCCN1C(=O)OC(C)(C)C	225471869	LZCMOIVXBNDODP-QHCPKHFHSA-N	399.535	3.157	30	50	GGEA	
N#Cc1ccc(CN(CC(F)(F)F)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)cc1	121754240	YELNZHBXALDRKE-QGZVFWFLSA-N	393.409	3.098	30	50	GGEA	
CCN1CCC[C@@H](CN(C)Cc2cccc(/C(O)=N/C)c2)[C@@H]1c1cnn(C)c1	328656733	ZPZVRDGWPQXTSO-PZJWPPBQSA-N	383.540	3.260	30	50	GGEA	
COc1cccc(OC[C@@H]2CCCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)c1	1506400097	IACLAJHYZDDVLC-QGZVFWFLSA-N	397.471	3.342	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@@H]3C[C@@H]3c3ccc(OC)cc3)nc2C#N)CC1	1857798993	ITTNAEHKCWWXCR-IAGOWNOFSA-N	396.447	3.104	30	50	GGEA	
Cc1ccccc1C(F)(F)CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	1875268065	HWCHTYFAAHVJJH-UHFFFAOYSA-N	384.430	3.386	30	50	GGEA	
C=C(C)Cn1c(SCc2cccc3ccccc23)nc2c1c(=O)[nH]c(=O)n2C	631562	AQERLBABHRLVJG-UHFFFAOYSA-N	392.484	3.445	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1	20229348	GGCVFDQIQFXQEN-LJQANCHMSA-N	397.450	3.141	30	50	GGEA	
C=CCn1nc(C)c(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)c1C	1506400195	JBHAJZFKQOXPCF-UHFFFAOYSA-N	378.520	3.349	30	50	GGEA	
C=CCC1(C(=O)NCCC2(O)CCN(C(=O)OC(C)(C)C)CC2)CCCC1	1875298129	PAEOFPRSRSRSST-UHFFFAOYSA-N	380.529	3.391	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@@]3(CN(Cc4ccccc4)C[C@@H](C)O3)C2)N=N1	1875368710	LUCVQJLNLARSTR-DENIHFKCSA-N	394.519	3.234	30	50	GGEA	
C#CC[C@]1(C(=O)NCc2cccc(CN(C)C)c2)CCCN1C(=O)OC(C)(C)C	225471828	LZCMOIVXBNDODP-HSZRJFAPSA-N	399.535	3.157	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCc3[nH]cnc3[C@@H]2c2cccnc2)s1	67804516	YQNCFIDNDJNHFC-FQEVSTJZSA-N	378.501	3.136	30	50	GGEA	
COC(=O)COc1ccc(-c2cc(-c3ccco3)nc(N)c2C#N)cc1OC	71750062	KDIBTWUZKKPZKZ-UHFFFAOYSA-N	379.372	3.023	30	50	GGEA	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	17863017	XWBQAJLALBMMTH-FQEVSTJZSA-N	394.471	3.144	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(Cc2noc(CC(C)C)n2)C1	2356163138	ZFRXFQZYQSWOMA-QGZVFWFLSA-N	384.480	3.439	30	50	GGEA	
C=CCN1CCC[C@@H]1C(=O)N1CCC(O)(c2ccc3nc(C)ccc3c2)CC1	67804325	PWRJFJXUPSJZRM-OAQYLSRUSA-N	379.504	3.004	30	50	GGEA	
N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12	138244909	LXEWNQWGJYWELY-FCGDIQPGSA-N	375.815	3.379	30	50	GGEA	
N#CCCOCCN1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1	952891574	GLBQWZNAIZXAQZ-QGZVFWFLSA-N	398.360	3.312	30	50	GGEA	
C=CCOc1ccccc1CN1CCN(Cc2cccc(C)n2)[C@@H](CCO)C1	19743539	NWCJYCVDTHHLCZ-QFIPXVFZSA-N	381.520	3.024	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)cc1	6819648	SQPSETRAOXYUPH-RDJZCZTQSA-N	393.439	3.414	30	50	GGEA	
C=CCn1c(SC2=CS(=O)(=O)c3ccccc32)nnc1-c1ccncc1	9145517	DMONUTCIANNITG-UHFFFAOYSA-N	382.470	3.404	30	50	GGEA	
CCCNC(=O)C1CCN(c2c(C#N)cnc3ccc(OC(F)F)cc23)CC1	225515702	ALLMXNZHUNHLIG-UHFFFAOYSA-N	388.418	3.450	30	50	GGEA	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCc1ccc2c(c1)OCO2	252695000	SUPCUEQUOHUVAQ-VNBVEMOGSA-N	399.487	3.032	30	50	GGEA	biogenic
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]21C	257355277	AAPZMQVULRVUEU-AZVXODKBSA-N	398.499	3.324	30	50	GGEA	
N#CCC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F	4821090	QNRMZJPZLOSTSD-GFCCVEGCSA-N	397.250	3.058	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)C(C)(C)OC)C1	328606391	RIHJCLJNOJAKPH-MRXNPFEDSA-N	398.507	3.328	30	50	GGEA	
C#CCOc1ccc(N(C(=O)C=C)[C@@H](C(=O)NC(C)(C)C)c2cccnc2)cc1	1875387078	NBSZLWQQHBAOBC-OAQYLSRUSA-N	391.471	3.269	30	50	GGEA	
COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)c(Cl)c1	2529683	SOORYYBNXUPABV-DNTJNYDQSA-N	398.271	3.388	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)COc2ccc(F)cc2)C1	1857720330	PBBRAQBEDAUJIN-KRWDZBQOSA-N	398.434	3.402	30	50	GGEA	
O=C(O)c1cc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)ccc1O	6296202	SDRMLTKKQZPSGV-UHFFFAOYSA-N	396.424	3.338	30	50	GGEA	
N#Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](O)C[C@H](c1ccccc1)O2	1857696560	GULGIIPSVCTFNO-TZIWHRDSSA-N	376.456	3.446	30	50	GGEA	
C[C@@H](COc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C	1857784270	BESWZADKBDWLGG-AWEZNQCLSA-N	377.290	3.278	30	50	GGEA	
Cc1ncc2c(n1)[C@]1(CCCN(C(=O)Cn3c(C)c(C#N)c4ccccc43)C1)CC2	2356159315	VNWZNGLFVOGFOL-XMMPIXPASA-N	399.498	3.426	30	50	GGEA	
C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1ccncc1	10300854	YPGZOXILLGDOJZ-LBPRGKRZSA-N	386.506	3.410	30	50	GGEA	
Cc1ccc([C@@H](CNC(=O)N2CCN(c3ccccc3C#N)CC2)N(C)C)cc1	523218362	CNCABJBQMZRHLP-JOCHJYFZSA-N	391.519	3.001	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N(Cc2ccncc2)C[C@@H]2CCCO2)cc1	1506423263	USCWXPGKOUYGLG-NRFANRHFSA-N	378.472	3.025	30	50	GGEA	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1	1857530588	DCWFJQCBWNSOSB-SPVIKVHDSA-N	381.879	3.342	30	50	GGEA	
Cc1cc(Br)ccc1CS(=O)(=O)Nc1nn(C(C)C)cc1C#N	2325761692	YYIJGEFKIOYOCJ-UHFFFAOYSA-N	397.298	3.349	30	50	GGEA	
C#CCOc1cccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)c1	2988395	SFIQJZDLHMFLLF-BOPFTXTBSA-N	391.339	3.114	30	50	GGEA	
O/C(=N/[C@H]1CCO[C@@H]1c1cncc(Br)c1)[C@@H]1CCn2ccnc2C1	330339119	WHCJYIUVMBELTL-DIOULYMOSA-N	391.269	3.090	30	50	GGEA	
C#CCO[C@H](C)C(=O)N1Cc2cnn(-c3ccccc3Cl)c2CC(C)(C)C1	952893213	STEIVFVXCRZYKY-OAHLLOKOSA-N	385.895	3.475	30	50	GGEA	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	19788390	OCPCHHQUODBPFP-FQEVSTJZSA-N	394.471	3.225	30	50	GGEA	
O=C(N[C@H](C(=O)O)c1ccccc1)c1ccc(C#CC2(O)CCCCC2)cc1	4694025	VUFXIFVXJQZMAA-FQEVSTJZSA-N	377.440	3.289	30	50	GGEA	
C#Cc1cccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)n1	2325782191	CAHFEXIAIMLRCT-UHFFFAOYSA-N	378.457	3.223	30	50	GGEA	
C[C@@H](CC(=O)N1CCN(C2CCOCC2)C[C@H]1C)/N=C(/O)C1CCCCC1	329910547	VWSLLRZBJQKCAX-DLBZAZTESA-N	379.545	3.014	30	50	GGEA	
N#Cc1ccc(N2CCC[C@@H](CNC(=O)c3cnc4c(F)cccc4c3)C2)cn1	1875338745	KJNARRNMMKMPPX-HNNXBMFYSA-N	389.434	3.287	30	50	GGEA	
CN(CCN(C)C(=O)c1cccc(OCc2ccccc2C#N)c1)CC(F)F	170598415	QNJHZLCZUNBDDY-UHFFFAOYSA-N	387.430	3.406	30	50	GGEA	
CC1=CC(=NOC(=O)c2ccc(I)cc2)C=C(C)C1=O	1184646	CLJYGOLDSSRAKO-UHFFFAOYSA-N	381.169	3.279	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F	19883452	CDPJYRALYNBIRJ-SFHVURJKSA-N	386.398	3.105	30	50	GGEA	
C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)OCC)C1=O	4472090	LMMPYZRUEPVQIL-LDADJPATSA-N	395.436	3.451	30	50	GGEA	
C[C@@H]1CC[C@@H](NC(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)[C@@H](C)N1	2325850036	KAKAQEZPZDVEIU-STXHMFSFSA-N	391.475	3.461	30	50	GGEA	
CN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1	20432562	BXKGLLLSZMXQNE-GONBZBRSSA-N	379.372	3.485	30	50	GGEA	
C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc(OC(F)F)cc1	82137597	WHQNRUBVAXATHR-ZDUSSCGKSA-N	385.370	3.037	30	50	GGEA	
C#CCOc1cc(C(=O)Nc2ccc(Cl)c(C(=O)NCC)c2)ccc1OC	952959905	FEWLJRHSQYGBDJ-UHFFFAOYSA-N	386.835	3.363	30	50	GGEA	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccccc3)C2=O)cc1	4099483	HSUQUSVZOCYHFB-KOWBDXASSA-N	396.472	3.009	30	50	GGEA	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C/c3ccccc3[N+](=O)[O-])cc21	5061341	GAIDPETYEYWZET-ZVBGSRNCSA-N	398.350	3.213	30	50	GGEA	
CN(C)c1nccc([C@H]2CN(c3ccc(C#N)cc3C(F)(F)F)CCO2)n1	366855765	GUTIXYZCOFWJIL-MRXNPFEDSA-N	377.370	3.011	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(OC)c1	629563	AXSAUXDUQRGLPC-IBGZPJMESA-N	385.460	3.481	30	50	GGEA	
COCCn1c(C)cc(C(=O)CSc2nc(C)cc(COC)c2C#N)c1C	10231437	QZLGWXFUNWIHCW-UHFFFAOYSA-N	387.505	3.448	30	50	GGEA	
CC(C)(O)CCc1cccc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)c1	72454116	UVVQGEKZNSGPCX-UHFFFAOYSA-N	377.488	3.224	30	50	GGEA	
Cc1c([C@@H](C)NC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)cnn1C	286745303	UNROSEKPZIFHMW-CYBMUJFWSA-N	385.443	3.053	30	50	GGEA	
Cn1nc(C(=O)N2CC[C@]3(B4OC(C)(C)C(C)(C)O4)C[C@@H]3C2)c2cc(F)ccc21	1776002808	FFOUGKRNLFFMFF-ASSNKEHSSA-N	399.275	3.411	30	50	GGEA	
C=C[C@H]1C[C@H]1C(=O)N[C@H](CC)CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1	2325872190	LPOIEYAOVQXENM-NJZAAPMLSA-N	387.461	3.256	30	50	GGEA	
N#Cc1ccc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)cc1	95386355	PACMXHPMUAMKKH-TUACAJSNSA-N	387.483	3.349	30	50	GGEA	
C=CCN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S	12343642	CYDJAQILPANZHG-ZHACJKMWSA-N	381.276	3.159	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2ncc[nH]2)C1	328604242	JDCJTLZOMSIGOR-INIZCTEOSA-N	378.480	3.300	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccccn2)C[C@H]2CCCO2)c1	55099467	ORKQTHXQGHQTKS-OAQYLSRUSA-N	378.472	3.025	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC[C@H](C(=O)N3CCOC4(CCCCCC4)C3)C2)n1	120310623	NHQMXFDBMIRQMA-FQEVSTJZSA-N	396.535	3.430	30	50	GGEA	
CCN(CC)CCn1c(N)[n+](CC(=O)c2ccc(Cl)cc2)c2ccccc21	3121440	YWKADPYISCVQMQ-UHFFFAOYSA-O	385.919	3.389	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F	17137831	SDGQDPXEDHZAJV-SFHVURJKSA-N	383.375	3.269	30	50	GGEA	
COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccccc3C#N)o2)c1	2880908	QIYIJDWTZNZEIG-UHFFFAOYSA-N	396.428	3.356	30	50	GGEA	
N#Cc1cccnc1N1CCC(NC(=O)Nc2ccnn2C2CCCC2)CC1	299800738	XZRROJDSBIFZJT-UHFFFAOYSA-N	379.468	3.055	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@]3(CN(Cc4ccccc4)C[C@H](C)O3)C2)N=N1	1875368713	LUCVQJLNLARSTR-UGKGYDQZSA-N	394.519	3.234	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	1107209	RFBJOFULTMRWRX-INIZCTEOSA-N	376.796	3.389	30	50	GGEA	
C[C@H]1CN(c2ccccc2)C(=O)CN1C(=O)CC1=C(c2ccccc2)CCC1=O	82136890	RBYMPXWSODUTRF-KRWDZBQOSA-N	388.467	3.457	30	50	GGEA	
COCO[C@@H]1C[C@H]2[C@@H](C)/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]1CC2(C)C	257357877	QNZGNTMRMFMLMP-RSOLOSOPSA-N	394.537	3.321	30	50	GGEA	
N#Cc1ccccc1Oc1ccc(NC(=O)c2[nH]nnc2[C@@H]2CCCN2)cc1F	2325856292	JKQWGOAXMOOYSP-HNNXBMFYSA-N	392.394	3.285	30	50	GGEA	
C#CCCC1(CCNC(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)N=N1	2325890977	JXMSQOKANVOZCU-UHFFFAOYSA-N	395.484	3.356	30	50	GGEA	
CC[C@H](Sc1nnc(N)s1)C(=O)Nc1sc2c(c1C#N)CCCC2	2883028	DJQWKIDQRHFFFQ-JTQLQIEISA-N	379.536	3.442	30	50	GGEA	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	100178649	PZWBSSICWQQYSR-FYHYWYESSA-N	391.383	3.386	30	50	GGEA	
COc1cccc(-c2cc(-c3ccco3)nc(N)c2C#N)c1O[C@@H](C)C(=O)O	71760101	LLGYXHIQZVMYEO-NSHDSACASA-N	379.372	3.323	30	50	GGEA	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccccc1	16115345	BLONFGGLWHTAJK-PZUDMAOCSA-N	386.864	3.290	30	50	GGEA	
N#Cc1ccc(N2CC[C@H](N3CCO[C@@H](c4cccc(Cl)c4)C3)C2=O)cc1	248608834	GYQFGWUXQUABCI-VQTJNVASSA-N	381.863	3.390	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccnc1	4716011	OQUVDOSZNKUQCX-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)C2(N3CCCC3)CCCCC2)cc1	222999046	XZMIDNUUZDKWNC-NHCUHLMSSA-N	397.519	3.009	30	50	GGEA	
CN1CC2(CCC1=O)CCN(C(=O)CC1=C(c3ccccc3)CCC1=O)CC2	91444996	ZFNAJXVHNMBEDH-UHFFFAOYSA-N	380.488	3.054	30	50	GGEA	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)C(C)(C)C)NC1=O	12378847	SZLVGGZVHADSFX-FVUPAENESA-N	376.482	3.033	30	50	GGEA	
CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1	4412723	DKMBOBMGCACDEG-UHFFFAOYSA-N	394.450	3.398	30	50	GGEA	
C=CCC(=O)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	11821030	JSECRTZWKVZQCN-SFHVURJKSA-N	381.442	3.395	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1	20135367	RYUFYYQBCINDCK-HXUWFJFHSA-N	393.487	3.392	30	50	GGEA	
Cc1ccc(C(=O)N[C@@H](C(=O)Nc2nc3ccc(C#N)cc3n2C)C(C)C)cc1	170596013	RWBAETPVPZAWHP-LJQANCHMSA-N	389.459	3.147	30	50	GGEA	
Cc1cccc(C/N=C(/O)N2CCC[C@H](Nc3ccc(N(C)C)nc3)CC2)n1	328648035	UHOMJGIPWWAGMH-KRWDZBQOSA-N	382.512	3.232	30	50	GGEA	
C#C[C@H]1CCCN(C(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1	848288547	NIJYHXXCVOZOSE-SUMWQHHRSA-N	379.287	3.470	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1cccs1	95481334	PUXLQUTVHBDKCV-MRXNPFEDSA-N	383.429	3.206	30	50	GGEA	
Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NN=Cc3ccc(O)cc3)n2)cc1	252679965	UEKOJIRGMNYPMZ-UHFFFAOYSA-N	397.460	3.046	30	50	GGEA	
CCc1n(C)c(=O)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1	5667862	FZJOTWQUSBNGDZ-UHFFFAOYSA-N	386.269	3.034	30	50	GGEA	
C=CCNC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccco1	12343771	GKPZVICJWUNMQS-SDNWHVSQSA-N	375.222	3.115	30	50	GGEA	
N#Cc1ccc(N2CCN(C(=O)c3cc(C4CCCCC4)n[nH]3)CC2)c(F)c1	124906762	ZICPCRBFJDPEEN-UHFFFAOYSA-N	381.455	3.431	30	50	GGEA	
C=CCN(CCn1c(=O)oc2ccccc21)Cc1nc(-c2ccccc2)no1	55165991	IPFQOHQHFGVTTR-UHFFFAOYSA-N	376.416	3.333	30	50	GGEA	
CCc1nc2ccc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)cc2[nH]1	97675262	QGCXPURBXZJLDD-UHFFFAOYSA-N	389.463	3.182	30	50	GGEA	
CCCCCCCCn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	2284767	FFPRIZBXWGHKRO-UHFFFAOYSA-N	397.523	3.438	30	50	GGEA	
Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc3c(c2)OCO3)c1	4421826	VIOBGSKVDYSVOW-AWQFTUOYSA-N	389.375	3.240	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1	9304402	VMHCXPQDEMWHBB-UHFFFAOYSA-N	386.506	3.330	30	50	GGEA	
NC(=S)C(=NNc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCCC1	252599690	DKAPAMDWAJRRKP-UHFFFAOYSA-N	378.807	3.035	30	50	GGEA	
CC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	253530553	MNQKQGFLLDOCEI-AMHUQJERSA-N	388.504	3.382	30	50	GGEA	biogenic
C=CCNS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c2ccccc12	2911824	VPYCFVLHASGUIH-UHFFFAOYSA-N	392.436	3.105	30	50	GGEA	
Cc1ccc(-n2nc(CCCNC(=O)c3cc(C)c(C)o3)c(C#N)c2N)cc1	134986750	RUKRIKVAIXDSDG-UHFFFAOYSA-N	377.448	3.207	30	50	GGEA	
CC(C)(C)c1nc(O)c2c(n1)C1(CC2)CCN(C(=O)c2cccc(C#N)c2)CC1	1857722355	JHFSBQHZYPRKGA-UHFFFAOYSA-N	390.487	3.472	30	50	GGEA	
CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1	20477392	MKEOZYFNQWITDB-UHFFFAOYSA-N	377.492	3.364	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCN(Cc2ccncc2)CC1	1506427632	OLVPUQAYMFPRAE-UHFFFAOYSA-N	389.499	3.323	30	50	GGEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]21C	257358865	WVRZJAMAOJQSRN-RBNCMVKRSA-N	386.488	3.158	30	50	GGEA	
O=C(C[C@H]1S/C(=N/N=C/c2c[nH]c3ccccc23)NC1=O)Nc1ccccc1	5650063	ZSMRUORMQGSPKX-ORWNMUSCSA-N	391.456	3.118	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1	19880372	GRQJCNQQNDXYEL-SFHVURJKSA-N	383.375	3.269	30	50	GGEA	
CCN1CCC[C@@H](CN(C)C/C(O)=N/[C@@](C)(C#N)C(C)C)[C@@H]1c1cnn(C)c1	328653900	XBKHINHOWMEERD-WMQCIHAUSA-N	388.560	3.020	30	50	GGEA	
C[C@@H]1[C@@H](/N=C(/O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)CCN1Cc1ccccc1	329714008	SITWATMXGCUGPL-ISBZZHQGSA-N	383.536	3.237	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4ccc5c(c4)NC(=O)CC5)C[C@@H]2C3)OC1(C)C	1875368306	IBFBGUQTZOKEKC-AOMKIAJQSA-N	396.296	3.270	30	50	GGEA	
Cc1c(C(F)(F)F)n[nH]c1C(=O)N1CC[C@@]2(B3OC(C)(C)C(C)(C)O3)C[C@@H]2C1	1776003258	YNWRLYMJLGUVBG-PIGZYNQJSA-N	399.222	3.435	30	50	GGEA	
CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])o3)S2)cc1	13914761	LJVGBSAZMADNCI-LCYFTJDESA-N	387.373	3.256	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc(Cl)c(Cl)c1	13519326	ZEPMZIVJWHYAGI-FFIJEWMLSA-N	382.243	3.249	30	50	GGEA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C#N)C1	19799477	WOFNWSYQGGEDJA-AWEZNQCLSA-N	375.538	3.432	30	50	GGEA	
Cc1nc(CC(C)C)c(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)s1	178180122	OWIVOENEVINSQC-UHFFFAOYSA-N	384.509	3.271	30	50	GGEA	
COCCCCN1CCN(C(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1	426495898	YNKNIJWVTKHAEB-UHFFFAOYSA-N	377.488	3.410	30	50	GGEA	
Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccccc2)NCc2cccnc2)n1	14161615	PQPNNMYEHAHJFZ-UHFFFAOYSA-N	375.436	3.278	30	50	GGEA	
CCCCCCCCCCOCCOCCOCCOCCOCCO	14880431	QAXPOSPGRHYIHE-UHFFFAOYSA-N	378.550	3.202	30	50	GGEA	in-vitro
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CCO[C@@H](c2cccc(O)c2)C1	246742822	GUHLKMJVOHYWKV-SCLBCKFNSA-N	397.500	3.215	30	50	GGEA	
Cc1ccc(C#N)cc1S(=O)(=O)N1CCC[C@@H](CN2CCCC[C@H]2C)C1	246781212	QBTZKXMGHKTHOY-MJGOQNOKSA-N	375.538	3.142	30	50	GGEA	
CCN(CC)C(=O)C1(/N=C(/O)[C@H](C/N=C(/O)OC(C)(C)C)OC)CCCCC1	328594038	KFWIMVUAYJQDGO-HNNXBMFYSA-N	399.532	3.258	30	50	GGEA	
CCN1CCC[C@@H](CN(C)CCOc2ccc(C#N)cc2)[C@@H]1c1cnn(C)c1	328626019	DSCNOPWUNMNXGL-SIKLNZKXSA-N	381.524	3.076	30	50	GGEA	
Cc1noc([C@@H](C)N(C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1	65434764	RZICEXWLVIXFAF-CYBMUJFWSA-N	376.420	3.090	30	50	GGEA	
CNC(=O)C[C@H]1S/C(=N/c2ccc3ccccc3c2)N(C[C@@H](C)COC)C1=O	1875256362	WSMVPNFBECNYMO-HTGXYUSDSA-N	399.516	3.190	30	50	GGEA	
C[C@@]12CCCN(C(=O)C3CCN(c4c(F)cc(C#N)cc4F)CC3)[C@@H]1COC2	2325791296	LKLSBKDLIPEKFX-NQIIRXRSSA-N	389.446	3.080	30	50	GGEA	
Cc1cc(N2CCC(/N=C(/O)[C@@]3(C)CCCN3C(=O)c3ccccc3)CC2)n[nH]1	330000116	VYHFWDAOIPOYLA-JOCHJYFZSA-N	395.507	3.338	30	50	GGEA	
N#C[C@@]1(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)CCCNC1	1875292131	XVYFJGNDNNHCND-QHCPKHFHSA-N	385.471	3.049	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O	14966543	MNFGVYBSBFYJGM-UHFFFAOYSA-N	385.508	3.284	30	50	GGEA	
CC(C)C[C@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)/N=C1/NCCS1	4993501	COKJZPXBVOPLNJ-HQHQJUQOSA-N	391.581	3.343	30	50	GGEA	
CN(C)/C=N\S(=O)(=O)c1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1	102846349	ABVHPYPYKVRVTC-ODLFYWEKSA-N	390.852	3.336	30	50	GGEA	
CN1CCN(c2nc(-c3ccccn3)nc(-c3ccc(Cl)cc3)c2C#N)CC1	1393444	PNJYTAOGLXWIGQ-UHFFFAOYSA-N	390.878	3.482	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccco1	2859648	COKZLESBSBRZAK-UHFFFAOYSA-N	384.417	3.153	30	50	GGEA	
COc1cccc(-n2cc([C@@H](C)NC(=O)c3ccc(C#CC(C)(C)O)o3)cn2)c1	952966048	TZTBJQLZZVODHH-OAHLLOKOSA-N	393.443	3.087	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC(OCc3cccnc3)CC2)c1	952988178	OORPIGSWOTXUBG-UHFFFAOYSA-N	378.472	3.025	30	50	GGEA	
Cc1nccc(N2CCO[C@@]3(C[C@@H]4CC[C@H](C3)N4Cc3ccccc3C#N)C2)n1	1857715499	UZGDTBUXCNUVQN-SGRGSNTQSA-N	389.503	3.059	30	50	GGEA	
C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)OC)C1=O	4694760	MMOCYYXOLIVDAQ-GZTJUZNOSA-N	381.409	3.061	30	50	GGEA	
O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Cl)cc1	18208980	SCHMDDMFGJSXSS-GDXCHIGESA-N	388.836	3.412	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1	19582256	DHPIWVVOYOAVLM-KRWDZBQOSA-N	388.464	3.417	30	50	GGEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(C)c3)S2)cc1OC	12843737	VOLHGSNUIJVMMA-AGKWGAAGSA-N	383.473	3.176	30	50	GGEA	
C[C@@H](c1ccncc1)N(C)C(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1	123015368	XLYWMFOYYVVKPL-KRWDZBQOSA-N	384.439	3.035	30	50	GGEA	
N#Cc1ccccc1-c1cccc(C(=O)N[C@H]2COC[C@@H]2N2CCCCC2)c1	426429103	UKTKMSYIGNUZTE-VXKWHMMOSA-N	375.472	3.208	30	50	GGEA	
C#CCCC1(CCC(=O)NC[C@@H]2CCC3(CC(C(=O)OC(C)(C)C)C3)O2)N=N1	2325892709	YEECFFNIDAWUAM-NGEICVOHSA-N	389.496	3.128	30	50	GGEA	
N#Cc1ccc(N2CC[C@H](N3CCO[C@@H](c4ccc(Cl)cc4)C3)C2=O)cc1	249683418	IIHXAETVUFPISU-VQTJNVASSA-N	381.863	3.390	30	50	GGEA	
Cc1cc(N2CCC[C@H](/N=C(/O)N[C@H]3CCCCC34CCCC4)C2=O)n(C)n1	329626137	OTPSWEMEBZARTM-IRXDYDNUSA-N	387.528	3.231	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2nnn(CCOc3ccc(F)cc3)c2C)N=N1	2325892469	OJNSCZYRMDXLPO-UHFFFAOYSA-N	384.415	3.099	30	50	GGEA	
COCCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2ccc(-n3ccnc3)c(F)c2)cn1	328618277	DNOZXZNBNFADJN-QFBILLFUSA-N	399.426	3.220	30	50	GGEA	
N#Cc1ccc(O[C@H]2CCN(C(=O)Nc3ccccc3N3CCCC3)C2)nc1	366609776	DNFLENMFYJRSNX-KRWDZBQOSA-N	377.448	3.239	30	50	GGEA	
CCc1ccc(S(=O)(=O)N/N=C\c2ccc(N(CC)CC)cc2O)cc1	17076819	JJXNODGUQUOUDS-ZHZULCJRSA-N	375.494	3.113	30	50	GGEA	
Cc1c(C(F)(F)F)n[nH]c1C(=O)N1CC[C@@]2(B3OC(C)(C)C(C)(C)O3)C[C@H]2C1	1776003253	YNWRLYMJLGUVBG-APPDUMDISA-N	399.222	3.435	30	50	GGEA	
C=CCC(=O)N(CCCN(C)C)CC1CCN(C2Cc3ccccc3C2)CC1	12718606	ROTUMJKPGFWKHW-UHFFFAOYSA-N	383.580	3.222	30	50	GGEA	
CCN(C(=O)[C@@H]1CC(=O)N(c2ccc(C#N)c(Cl)c2)C1)c1cccnc1C	410811329	KWPHRTPQMPMTBF-OAHLLOKOSA-N	382.851	3.321	30	50	GGEA	
CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)c2cc(O)cc(C#N)c2)CC1	225414031	XWBUZXZSOAHAAL-HNNXBMFYSA-N	396.466	3.036	30	50	GGEA	
C=CCOc1ccccc1CN1CCN(Cc2ccccc2F)[C@@H](CCO)C1	107100560	ZFWARBPBYQFCDQ-NRFANRHFSA-N	384.495	3.459	30	50	GGEA	
Cc1ccsc1[C@H]1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C[C@@H]1O	210307294	DDWBIXRPWWUSLY-OALUTQOASA-N	383.513	3.170	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3F)C2)N=N1	2325891123	RPIKGDGNPWBZDZ-HNNXBMFYSA-N	385.443	3.151	30	50	GGEA	
C#CCCC1(CCNC(=O)Cc2ccc(NC(=O)c3cscn3)cc2)N=N1	2325901022	QPFDAZMIXOXMAU-UHFFFAOYSA-N	381.461	3.020	30	50	GGEA	
C=CCNC(=O)CSc1nnc(-c2cc(Br)cs2)n1CC	2791215	MIXVYMFYDQVCGH-UHFFFAOYSA-N	387.328	3.183	30	50	GGEA	
N#Cc1c(-c2ccc(F)cc2F)cc(-c2ccccc2OCC(N)=O)nc1N	71551806	MVTBNRXGVKVRLG-UHFFFAOYSA-N	380.354	3.012	30	50	GGEA	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C1CC1	218573084	OWVMRHXGCCLKGD-UHFFFAOYSA-N	376.279	3.247	30	50	GGEA	
Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccco3)NC2=O)cc1Cl	13133470	ASNITKPESMKMJL-MRGVZLDZSA-N	390.852	3.192	30	50	GGEA	
COc1ccc(S(=O)(=O)N(C)c2oc(-c3ccccc3)nc2C#N)cc1F	1857799398	ZPXYUWKPSRBPBU-UHFFFAOYSA-N	387.392	3.186	30	50	GGEA	
C#CCCC1(CCNC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)N=N1	2325890933	DTJHYAHXXFNGFN-UHFFFAOYSA-N	380.452	3.058	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc(=O)n(Cc3csc(C(C)C)n3)c2)N=N1	2325891049	NLKGGZGXZXGRHY-UHFFFAOYSA-N	397.504	3.172	30	50	GGEA	
C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21	1067017	KPHRGEGPTVYGOA-JOCHJYFZSA-N	381.428	3.087	30	50	GGEA	
CC1(c2cc(N3CCN(c4nc(C(F)(F)F)ccc4C#N)CC3)[nH]n2)CC1	225814480	LPHRUOLUOKBUAL-UHFFFAOYSA-N	376.386	3.073	30	50	GGEA	
C=CCn1cc(CN2CCC[C@]3(CCN(C(=O)c4cccc(C#N)c4)C3)C2)cn1	67771340	AUPNDUGLSPAWJH-QHCPKHFHSA-N	389.503	3.069	30	50	GGEA	
CN(Cc1ccccc1OC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1F	151045652	XVNPPSWLYJAAOK-UHFFFAOYSA-N	388.342	3.417	30	50	GGEA	
Cc1ccc(-c2nc(CNc3ncc(C#N)c(N)n3)[nH]c2-c2ccccn2)cc1	67883623	DVQXSAKMKJHYOR-UHFFFAOYSA-N	382.431	3.303	30	50	GGEA	
CC(C)(CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1)c1ccccn1	295539139	RZTMLMJVPDPYID-UHFFFAOYSA-N	380.467	3.403	30	50	GGEA	
N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1	19877421	DEFPWTQCXHZEPD-LJQANCHMSA-N	377.419	3.015	30	50	GGEA	
C=CCc1cccc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)oc12	19620066	HBYIEPDCDGMQJI-UHFFFAOYSA-N	388.467	3.480	30	50	GGEA	
CNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N	2872021	VOIFRGUTYZCCSN-UHFFFAOYSA-N	381.379	3.486	30	50	GGEA	
C#CC(C)(C)NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1	2902703	BMLBUYHVHRUTQH-UHFFFAOYSA-N	384.501	3.027	30	50	GGEA	
C[C@H](C(=O)O)n1cc(-c2cc(-c3cnn(C)c3)c(C#N)c(N)n2)c2ccccc21	71575752	QLWVPDPLBAUWTG-GFCCVEGCSA-N	386.415	3.203	30	50	GGEA	
C=CCOc1cccc(C(=O)N2C[C@@H]3CC[C@H]2CN(Cc2[nH]cnc2C)C3)c1	248038829	OCMUGUBWFVHFDG-MJGOQNOKSA-N	380.492	3.020	30	50	GGEA	
Cc1occc1/C(O)=N/C[C@@H]1CC(=O)N(C)[C@H]1c1cnn(-c2ccc(F)cc2)c1	328602546	CAFDPNGTPDNPIM-VBKZILBWSA-N	396.422	3.437	30	50	GGEA	
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC(=O)[C@H]1CC2CCC1CC2	408132947	MWVJYVXBPJEYHE-MGULZYLOSA-N	386.395	3.208	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)COc2ccc(F)cc2)C1	1857720331	PBBRAQBEDAUJIN-QGZVFWFLSA-N	398.434	3.402	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)cc2)cc1OC	4986891	RQIGPGJHYOPNFT-WBVHZDCISA-N	393.439	3.414	30	50	GGEA	
COc1ccc(CCN(C)[C@@H]2CCCN(c3ncccc3C#N)C2)cc1OC	72158971	RBERYVWQKOYDCX-LJQANCHMSA-N	380.492	3.114	30	50	GGEA	
C=C(C)C(C)(C)C(=O)N1CCC[C@H](N2CCN(c3ccccc3OC)CC2)C1	72159126	YGPAGYYIVPVRAR-IBGZPJMESA-N	385.552	3.411	30	50	GGEA	
CN(C)CCN(C[C@H]1CCCO1)C(=O)c1ccc(-c2ccccc2C#N)cc1	426387882	OKEWFVZWHFMORP-OAQYLSRUSA-N	377.488	3.408	30	50	GGEA	
CC(C)=C1Oc2c(ccc(O)c2CN2CCN(C(=O)OC(C)(C)C)CC2)C1=O	226847844	CTVOLIPJCNAUFE-UHFFFAOYSA-N	388.464	3.314	30	50	GGEA	
COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OCCCC(=O)NO	653722002	FWXZZFONXWYSEF-UHFFFAOYSA-N	396.447	3.379	30	50	GGEA	
COc1ccccc1NC(=O)C[C@H]1SC(=Nc2cccc(F)c2F)NC1=O	754676289	RLLMERZLUHIBCS-CQSZACIVSA-N	391.399	3.221	30	50	GGEA	
C=CCN1CC[C@@H](CNC(=O)N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)C1	584896647	KQFRTNDYFYMCKR-HNNXBMFYSA-N	385.487	3.099	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H](C(=O)N2CCC(C)CC2)c2ccccc2)N=N1	1875382080	PYKYNNCTZJITRQ-HXUWFJFHSA-N	380.492	3.458	30	50	GGEA	
C=CCC(C)(C)CN1C[C@@H]2[C@H](CNC(=O)Cc3ccccc3)[C@H]3CC[C@]2(C1)O3	1857737102	XJAOCKZNAKIVAU-FBHSLPMESA-N	382.548	3.427	30	50	GGEA	
N#Cc1cc(F)c(NCc2ccc(CN3CCC(C(N)=O)CC3)cc2)c(F)c1	413575490	GCFUCFVVIUNHDL-UHFFFAOYSA-N	384.430	3.146	30	50	GGEA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/Nc1ccccn1	4409739	MYYLWOCMIUEGCK-UHFFFAOYSA-N	396.042	3.375	30	50	GGEA	
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2nc(C)c3ccc(OC)cc3n2)C1	12454596	SPQRSPNCTHDUSF-KRWDZBQOSA-N	380.492	3.364	30	50	GGEA	
COc1cccc(C(=O)NC[C@@H]2CCCN(CC#Cc3ccccc3)C2)c1OC	12466282	ZYNMNFWMLBGONJ-FQEVSTJZSA-N	392.499	3.197	30	50	GGEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N1	18116982	DKGHMGMKMJCCEB-FQEVSTJZSA-N	385.460	3.328	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCc3[nH]cnc3[C@H]2c2cccnc2)s1	67804517	YQNCFIDNDJNHFC-HXUWFJFHSA-N	378.501	3.136	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1	100074341	HZERHYRRUCVMGY-JXFKEZNVSA-N	396.487	3.408	30	50	GGEA	
CCSc1nccnc1-c1noc(CCc2c(C)nn(CCC#N)c2C)n1	225515699	OFGYWSANPGMOLW-UHFFFAOYSA-N	383.481	3.151	30	50	GGEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]21C	257357246	MVSNUOQYIMBCLK-IJWQOKTASA-N	390.520	3.412	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2Cl)oc1C)[C@H]1CCS(=O)(=O)C1	20118421	FKIMKYWQWPYOFX-AWEZNQCLSA-N	380.897	3.479	30	50	GGEA	
COc1ccc(CN(C)C[C@@H]2CCc3nc(C(F)(F)F)cn3C2)cc1C#N	328648839	UTICWEXSGLJNPQ-AWEZNQCLSA-N	378.398	3.477	30	50	GGEA	
Cc1cccc(C(=O)N2CCCC2)c1N=C(O)c1cncc(N2CCOCC2)c1	328793239	ASECOEAMTUNEAT-UHFFFAOYSA-N	394.475	3.099	30	50	GGEA	
C=CCN(C(=O)c1ccc2c(c1)CCOC2)[C@H](C)c1cccc(-n2cnnn2)c1	888102110	BJKHKPPGMIRUKF-MRXNPFEDSA-N	389.459	3.124	30	50	GGEA	
COc1cnc(-c2ncccn2)nc1N1CCC([C@H](C#N)c2ccccc2)CC1	1875321090	UFJLDXZOLIKQRR-GOSISDBHSA-N	386.459	3.466	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC[C@]3(CCC(=O)N(Cc4cccnc4)C3)C2)n1	72411815	ASPIOJGSNIIWON-QHCPKHFHSA-N	389.503	3.374	30	50	GGEA	
CCCCCCCCOc1ccc(/C=c2\sc3ncnn3c2=O)cc1OC	100870971	YGJHKFSHYOLZEQ-AQTBWJFISA-N	387.505	3.447	30	50	GGEA	
COc1ccc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c(OC)c1	137291595	FMBYCPFMBKMTOE-HRQSHJORSA-N	392.415	3.213	30	50	GGEA	
N#Cc1ccccc1CSCCNC(=O)[C@@H](O)c1ccc(Cl)cc1F	253429667	HWSWZTYMPZBOTJ-KRWDZBQOSA-N	378.856	3.434	30	50	GGEA	
CN(Cc1ncccn1)C(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1	1347986738	YBZNEYFOVRXGAB-UHFFFAOYSA-N	383.883	3.267	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(NC(=O)[C@H](C)n3cccn3)c2)N=N1	2325894925	YOGIKRDDLVONKD-HNNXBMFYSA-N	378.436	3.377	30	50	GGEA	
N#Cc1c(SCC(=O)Nc2cc(F)ccc2F)sc2c(O)cc(=O)[nH]c12	4945434	WDSAONFZPQDKTK-UHFFFAOYSA-N	393.396	3.176	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccncc1	5045599	IBKBHXNQJCSHTP-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
CC1(C)Cc2c(sc(NC(=O)N(CCO)Cc3ccccc3)c2C#N)CO1	6719532	LJUUKEGNSMFMNB-UHFFFAOYSA-N	385.489	3.497	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCN(CCc3ccccc3)C2)cc1	12301900	JUOUJINCXCCZCX-QHCPKHFHSA-N	390.527	3.246	30	50	GGEA	
CC/N=C1\S[C@@H](CC(=O)Nc2ccc(N3CCCCC3)cc2)C(=O)N1CC	15684945	DXOHSJIUAPHDGA-UNEBPCJRSA-N	388.537	3.345	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccnc2)cc1	17195190	UFTUQQPSXARYHV-LJQANCHMSA-N	387.395	3.268	30	50	GGEA	
COc1ccc(CN2C[C@@H]3CC[C@H](C2)CN3C(=O)c2ccc(C#N)cc2)cc1	247897444	PIDZWPNGVSPXFN-CTNGQTDRSA-N	375.472	3.303	30	50	GGEA	
Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1cccc(C(F)(F)F)c1	1391325	LBKFDCSXSNAUNU-UHFFFAOYSA-N	397.300	3.303	30	50	GGEA	
COC(=O)c1ccc2c(c1C#CC(=O)c1ccccc1)C(=O)c1ccccc1C2=O	4957519	YIPAVCWUFQYBOL-UHFFFAOYSA-N	394.382	3.483	30	50	GGEA	
COc1ccccc1N1CCN(/N=C\c2cc(Br)ccc2O)CC1	5009156	ASLYWXAFXIRVGU-MOSHPQCFSA-N	390.281	3.319	30	50	GGEA	
COc1ccc(/C(C)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1OC	5677549	KJLONOOZSJIITP-LPYMAVHISA-N	381.432	3.348	30	50	GGEA	
Cc1cccc(CN2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)c1	55369942	CWSRUYBGWXKKOW-UHFFFAOYSA-N	376.500	3.075	30	50	GGEA	
CCCCCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)OCC	137378792	XJTMYVOVQZMMKX-QGZVFWFLSA-N	384.565	3.009	30	50	GGEA	
CC/N=C(/O)N1CCC(N(CCCc2ccc(Cl)cc2)CC(=O)O)CC1	328606615	SDWJVVCANNOCQT-UHFFFAOYSA-N	381.904	3.058	30	50	GGEA	
C[C@H](CN=c1[nH]c(-c2ccncc2)ccc1C#N)N1CCc2sccc2C1	2325752742	DCUOIYSSRIZKOJ-OAHLLOKOSA-N	375.501	3.357	30	50	GGEA	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1	6308956	DUQHFLAGXNDETP-HXUWFJFHSA-N	393.439	3.476	30	50	GGEA	
Cc1nn(C)c(=O)c(-c2nc(CN(C)Cc3ccc(C#N)cc3)cs2)c1C	173190690	GHSCWZHXPHGPON-UHFFFAOYSA-N	379.489	3.024	30	50	GGEA	
CC(C)(CNC(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1)N1CCCCC1	1776007695	UVZMBERLFBDILI-INIZCTEOSA-N	379.354	3.129	30	50	GGEA	
CC(C)(C)c1nc(O)c2c(n1)C1(CC2)CCN(C(=O)c2ccccc2C#N)CC1	1857719678	RCWCRPUKALSDPW-UHFFFAOYSA-N	390.487	3.472	30	50	GGEA	
CCc1nc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)[nH]c(=O)c1C#N	5239026	YNTSGHYJJJJVAB-JTQLQIEISA-N	376.869	3.285	30	50	GGEA	
C=CCN(CC=C)C(=O)C1CCN(C2CCN(Cc3cccc(C)n3)CC2)CC1	55254929	WRVWYIRWDCCCRM-UHFFFAOYSA-N	396.579	3.267	30	50	GGEA	
COC(=O)/C=C(\Nc1ccc(Cl)cc1/C(=N\O)c1ccccc1)C(=O)OC	101921759	SVPCLYPKDBDUDG-GYDJVBIGSA-N	388.807	3.208	30	50	GGEA	
Cc1ccn(-c2ccccc2N=C(O)N2CCOC[C@@H]2c2noc(C(C)C)n2)n1	329371855	JCSDBFLHBYGZDV-QGZVFWFLSA-N	396.451	3.306	30	50	GGEA	
Cc1cnc(CN2CC3(CCC2=O)CCN(Cc2cccc(C#N)c2)CC3)cn1	92019796	FONTXUGVAUEWSN-UHFFFAOYSA-N	389.503	3.062	30	50	GGEA	
O=C1CCN2C(=C1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Nc1ccccc12	100509649	OMNRVTCSTIAGOK-UHFFFAOYSA-N	384.779	3.303	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccc(F)cc1	95395310	NVTUOFNBUKNDSK-GOSISDBHSA-N	395.390	3.284	30	50	GGEA	
COc1ccc(CN2C(=O)CSC2=NN=Cc2cccc(OC)c2OC)cc1	252679993	UNZWXBYGPSZAHE-UHFFFAOYSA-N	399.472	3.178	30	50	GGEA	
C=CCSc1nnc([C@H]2CCCN(Cc3cccc(OC)c3OC)C2)n1C	14954442	JDLMQALNAFVHPR-INIZCTEOSA-N	388.537	3.490	30	50	GGEA	
C=C(C)CN(CC)Cc1nc(N2CCCN(C(C)=O)CC2)c2cccc(C)c2n1	14881610	DCVOXYBRBUILBF-UHFFFAOYSA-N	395.551	3.395	30	50	GGEA	
Cc1ccc(NC[C@@H](O)Cn2c3ccccc3n3c(=O)cc(C)c(C#N)c23)cc1	2194068	FGAWOKMZIXLAKK-GOSISDBHSA-N	386.455	3.216	30	50	GGEA	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C	2830127	GGBHFDVCIUQRSI-UHFFFAOYSA-N	386.517	3.105	30	50	GGEA	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1	4945549	SCIFWNDVJCPKES-UHFFFAOYSA-N	376.445	3.055	30	50	GGEA	
C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1	5065075	VITKOIFYRDFPHD-FQEVSTJZSA-N	375.428	3.274	30	50	GGEA	
CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](C(=O)c3cc(F)ccc3F)C2)O1	12440469	UFLQNQNTEBPQLS-GFCCVEGCSA-N	377.387	3.038	30	50	GGEA	
CC(C)Oc1ccc(C(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@@H]2C)cc1	82097017	DUIQDTLRYSDMHO-INIZCTEOSA-N	377.444	3.223	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)Cc2csc(C)n2)C1	1857737248	CUNCKQKGGLYGFO-MRXNPFEDSA-N	385.489	3.192	30	50	GGEA	
Cc1sc(Br)c(/C(O)=N/C[C@H]2CCCCS2(=O)=O)c1C	328731328	WXPVPJQXQYFINK-SNVBAGLBSA-N	380.329	3.399	30	50	GGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1	632637	KHDORGRFGZQUDS-CQSZACIVSA-N	392.249	3.303	30	50	GGEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)N(c1ccccc1)c1ccccc1	1119797	PBZLLGQCIFEBIX-UHFFFAOYSA-N	392.484	3.469	30	50	GGEA	
N#Cc1cc(-c2cccc(C(=O)NC[C@@H]3CC(=O)N(C4CC4)C3)c2)ccc1F	426493193	NQWPUQMPSNBDLE-AWEZNQCLSA-N	377.419	3.105	30	50	GGEA	
CC1(C)OB(c2ccc(CCNC(=O)OCc3ccccc3)cc2)OC1(C)C	514251253	PUXCHJFSCTYTIH-UHFFFAOYSA-N	381.281	3.455	30	50	GGEA	
C=CCn1c(CNC(=O)c2ccccn2)nnc1SCc1cccc(C)c1	12135291	AOPWKIGTMUVAPQ-UHFFFAOYSA-N	379.489	3.390	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1	18207630	DGMQLSIARKYLNP-SFHVURJKSA-N	383.444	3.250	30	50	GGEA	
N#Cc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)c1	169754122	IDAHFAFVHJQPNM-SFHVURJKSA-N	375.407	3.096	30	50	GGEA	
COc1ccc(CN(C)C[C@H]2CCc3nc(C(F)(F)F)cn3C2)cc1C#N	328648841	UTICWEXSGLJNPQ-CQSZACIVSA-N	378.398	3.477	30	50	GGEA	
N#Cc1c(Cl)cccc1S(=O)(=O)NC[C@@H](O)c1cccc2ccccc12	1464053391	IUELITDMEDGAIF-GOSISDBHSA-N	386.860	3.377	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1cn(CC(C)C)cc(C(=O)NC2CCCC2)c1=O	14995899	PDZPFJUZYUKYIS-UHFFFAOYSA-N	387.524	3.215	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)c(C)c2)cc1	4551221	KIYQUGYUCBOUIP-UHFFFAOYSA-N	393.237	3.009	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1	1135633	JOBPWWPCWJWPPK-UHFFFAOYSA-N	396.432	3.165	30	50	GGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1	2055341	BKYOUCPBPNGNBP-FQEVSTJZSA-N	385.460	3.243	30	50	GGEA	
CC(C)(C)n1ccnc1SC/C(O)=N/[C@@H]1CCC(O)=N[C@@H]1[C@@H]1CCCO1	330232289	RNRCHMKNZIUVEW-WWGRRREGSA-N	380.514	3.353	30	50	GGEA	
Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)cc1	19788448	SEFSAVPZFROEMR-IBGZPJMESA-N	379.412	3.438	30	50	GGEA	
C=CCn1ncc(CN2C[C@H]3CC[C@@H]2CN(Cc2ccc(OC)cc2)C3)c1C	95369957	FIEJRHOQUZDWLY-RBBKRZOGSA-N	380.536	3.483	30	50	GGEA	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	2853422	ILJKMXGNTFSGPQ-AWEZNQCLSA-N	397.862	3.247	30	50	GGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([N+](=O)[O-])o1	8973454	IRHHSNUCBXCDDE-INIZCTEOSA-N	380.356	3.319	30	50	GGEA	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)c([N+](=O)[O-])c1	20481292	XOGCSFGIOMEZFU-LJQANCHMSA-N	399.447	3.192	30	50	GGEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	229928221	PZWBSSICWQQYSR-OTIOQCEHSA-N	391.383	3.386	30	50	GGEA	
COc1ccc(/C=N/n2c(S)nnc2-c2ccncc2)cc1Br	1245910	IQXJVVGXBJHWRU-GIJQJNRQSA-N	390.266	3.282	30	50	GGEA	
COc1ccc(/N=C2\S[C@@H](C(=O)O)CC(=O)N2Cc2ccc(F)cc2)cc1	15276662	JOXVGGYOQNXJSI-BSBNDGSWSA-N	388.420	3.441	30	50	GGEA	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	3982460	QZHWBQCNOKNTPO-UIHBBMEUSA-N	386.488	3.398	30	50	GGEA	biogenic,in-vitro
COc1ccccc1CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@]34O[C@@H]4[C@@H]21	252693523	DNRINTCEPXFLKL-XERQGPTFSA-N	399.531	3.353	30	50	GGEA	biogenic
N#Cc1ccc(CSCC(=O)N[C@H]2CCN(C(=O)Nc3ccccc3)C2)cc1	253392472	AJKKUJCQOZBNFJ-IBGZPJMESA-N	394.500	3.214	30	50	GGEA	
C#CCCC1(CCNS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)N=N1	2325900346	UVTYUKHSIWCNKK-UHFFFAOYSA-N	376.265	3.246	30	50	GGEA	
C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)c2C#N)C1	947412	HKMPRWLFHPGLCQ-NWDGAFQWSA-N	393.468	3.368	30	50	GGEA	
C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	35793633	JNGVJMBLXIUVRD-GOSISDBHSA-N	389.333	3.217	30	50	GGEA	in-vitro
COc1ccccc1[C@H]1CN(C(=O)c2ccccc2C#N)[C@@H]2C3CCN(CC3)[C@H]12	72167424	HSAOOYGBSLAFEV-YMPZKCBVSA-N	387.483	3.269	30	50	GGEA	
CN(Cc1cccc(C#N)c1)C(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1	371815734	JVNDMSCXSBGNNH-ZCNNSNEGSA-N	375.476	3.144	30	50	GGEA	
Oc1nc(=N/N=C2\CCC[C@H]2c2cccc(C(F)(F)F)c2)nc2[nH][nH]cc1-2	1875253962	BUDSBSHYWPKOBP-JTWFITEKSA-N	376.342	3.186	30	50	GGEA	
Cc1cc(C)nc(/N=C2\N=C(O)C[C@H](C(=O)O)N2c2ccc(F)c(Cl)c2)n1	1878671	UVFYJPLHWMSETR-CYBMUJFWSA-N	391.790	3.193	30	50	GGEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)c2scc3c2CCCC3)cc1	219980929	AWFSVACUIHQJSQ-RTBURBONSA-N	382.485	3.465	30	50	GGEA	
C=CCn1cc(CN2C[C@@H](c3ccc(OC)cc3)[C@@H]3[C@H]2C2CCN3CC2)c(C)n1	95383515	AYDKOBGQOULJOU-RBZQAINGSA-N	392.547	3.448	30	50	GGEA	
C=CCc1cc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)ccc1OC(C)C	820505629	IVPSVBAFKZQHFU-OAQYLSRUSA-N	386.536	3.273	30	50	GGEA	
Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)o1	5647686	QRTADXNTWHNSQD-MRGVZLDZSA-N	390.852	3.192	30	50	GGEA	
N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccco2)CC1	6661235	WRCZKLIGLBREQV-UHFFFAOYSA-N	382.807	3.422	30	50	GGEA	
C#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3C2=O)c1	3150491	RBNRNDUVGHTTHM-UHFFFAOYSA-N	395.370	3.398	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1)c1ccccc1	18169727	VNDIWNOQSSYQPR-GOSISDBHSA-N	377.400	3.145	30	50	GGEA	
CN(C[C@@H](O)COc1cccc(CN2CCC(C#N)CC2)c1)C1CCCCC1	95503336	XZXSLXHVNIZLBP-JOCHJYFZSA-N	385.552	3.426	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1	2779934	WCXZGYKFOWAILR-GOSISDBHSA-N	377.387	3.122	30	50	GGEA	
N#Cc1cc2c(nc1SCC(=O)NCc1ccc(F)cc1)C1CCN2CC1	4707704	YRICNXUHWSJBOY-UHFFFAOYSA-N	382.464	3.198	30	50	GGEA	
N#Cc1cccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3[nH]cnc23)c1	170621902	HENOVTKWJOGZRT-UHFFFAOYSA-N	396.458	3.295	30	50	GGEA	
O=C(NCc1cccs1)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	299784846	IFRCTTIYPNLKIS-IBGZPJMESA-N	378.497	3.045	30	50	GGEA	
CC(C)(CNC(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1)N1CCCCC1	1776007696	UVZMBERLFBDILI-MRXNPFEDSA-N	379.354	3.129	30	50	GGEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1F	2520097	XWSDODKACPWKCK-HYARGMPZSA-N	398.415	3.357	30	50	GGEA	
COc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1	19762564	UTNYSOCKZWJDOU-LAUBAEHRSA-N	397.471	3.385	30	50	GGEA	biogenic
COc1ccc(-n2cc(-c3cc(-c4ccc(CO)o4)c(C#N)c(N)n3)cn2)cc1	71730652	YRPCVTJGTQSCJM-UHFFFAOYSA-N	387.399	3.149	30	50	GGEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@@H]3C)nc2c1=O	72468522	CJKAWHGUSTTYQB-ZDUSSCGKSA-N	380.448	3.183	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCc2cccnc2)C1	1857734365	QHGZDRSNSKEXQB-IBGZPJMESA-N	379.460	3.212	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1	4312595	NHOCKLJMIRJSPP-QGZVFWFLSA-N	387.457	3.290	30	50	GGEA	
N#Cc1c(-c2ccccc2OCC(=O)O)cc(-c2ccc(C(=O)O)cc2)nc1N	72139089	CPTACFYESKYMFW-UHFFFAOYSA-N	389.367	3.031	30	50	GGEA	
CN1CC2(CCN(Cc3cc(C#N)n(C)c3)CC2)C[C@@H](c2ccccc2)C1=O	91574171	VTCQGSLMXYHJIK-NRFANRHFSA-N	376.504	3.125	30	50	GGEA	
N#Cc1ccnc(N2CCC(N3CCN(C/C=C/c4ccccc4)CC3)CC2)c1	95530063	GFRCALIMEUUKBM-QPJJXVBHSA-N	387.531	3.253	30	50	GGEA	
O=C1N/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccc(Br)cc1	16739428	UZCLGULHWTXSEK-YRUBURHZSA-N	378.251	3.206	30	50	GGEA	
CCOc1ncccc1C(=O)N1CCC[C@H](COc2ccc(C#N)cc2OC)C1	1857719794	UNRFZVVQIXHXSF-KRWDZBQOSA-N	395.459	3.292	30	50	GGEA	
C=CCN(C(=O)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	1424726	WBKFONJOMMXZKR-SFHVURJKSA-N	397.406	3.186	30	50	GGEA	
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccs2)CC1	6661281	JQHKNIVOVPCVBM-UHFFFAOYSA-N	382.420	3.376	30	50	GGEA	
COc1ccc(-c2n[nH]cc2/C=N/NS(=O)(=O)c2c(C)cc(C)cc2C)cc1	17081524	NDAVQSLSCWRXRQ-WSDLNYQXSA-N	398.488	3.323	30	50	GGEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)C2(c3ccccc3F)CC2)cc1	220150808	RVPPJKGQACAGDP-WOJBJXKFSA-N	380.419	3.082	30	50	GGEA	
O=C1/C(=C\c2ccc(Cl)nc2)SC(=Nn2cnnc2)N1c1ccccc1	252427744	DQMMYIXZHQTDTH-FRYOISGKSA-N	382.836	3.267	30	50	GGEA	
CC1(C)OB(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(F)c2)OC1(C)C	221717410	HGBVTFDXZGQQEJ-UHFFFAOYSA-N	395.236	3.065	30	50	GGEA	
C=C(Cl)Cn1c(=O)c(CNCc2cccnc2)cc2cc(OC)c(OC)cc21	12165986	SDLKNSHTLCCOIH-UHFFFAOYSA-N	399.878	3.456	30	50	GGEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)Cc3ccccc3C)CC2)C1=O	14887948	FQBWEAQWXHSWOC-HSZRJFAPSA-N	397.519	3.053	30	50	GGEA	
C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21	1161702	DWUMZRYOWGJEGZ-LJQANCHMSA-N	386.245	3.442	30	50	GGEA	
COc1ccc(Cc2noc([C@@H](/N=C(/C)O)C3CCOCC3)n2)cc1OC	328633643	SRXPTBNZVPLUSC-SFHVURJKSA-N	375.425	3.122	30	50	GGEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)C2(N3CCCC3)CCCCC2)cc1	1565526896	XZMIDNUUZDKWNC-SFTDATJTSA-N	397.519	3.009	30	50	GGEA	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O	5433238	ZJPBWUZYVGPQFE-INIZCTEOSA-N	388.493	3.322	30	50	GGEA	
CC(C)(C)c1cc(NC(=O)Cn2cc(C#N)c(=O)c3cc(Cl)ccc32)on1	170657136	BKMMKCMRNZDSGL-UHFFFAOYSA-N	384.823	3.451	30	50	GGEA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1cccc(C#N)c1	225599480	ABCYUXWQMLRRJP-FQEVSTJZSA-N	393.487	3.353	30	50	GGEA	
CC[C@@H]1C[C@H]1N1C(=O)[C@H](CC(=O)NC)S/C1=N/c1ccc(C#N)c(Cl)c1	280683356	ZSEOWWWHITWQCN-AXHMOBJHSA-N	390.896	3.078	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)N3CCOC4(CCCC4)C3)CC2)OC1(C)C	1776007473	FQDYVPXWPXLFGT-UHFFFAOYSA-N	378.322	3.310	30	50	GGEA	
O/C(=N/[C@@H]1CCc2nc[nH]c2C1)N1CCC2(CCN(Cc3ccccc3)C2)CC1	329720622	DRAGEDDFYLAFRS-LJQANCHMSA-N	393.535	3.169	30	50	GGEA	
N#Cc1cccc(-c2cnc(CN=c3ccc4nnc(-c5ccsc5)n4[nH]3)[nH]2)c1	373461168	LZWFDVYXFMCRIJ-UHFFFAOYSA-N	398.455	3.149	30	50	GGEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1	1004076	ZNAQXYVOWIYWCG-UHFFFAOYSA-N	386.473	3.310	30	50	GGEA	
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnc2nc(SCC#N)nn12	6760068	VZPZMXKQRGVZCE-UHFFFAOYSA-N	392.366	3.320	30	50	GGEA	
CCOP(=O)(OCC)C(=NOC(=O)c1ccc(Cl)cc1Cl)C(N)=O	254513165	ZUVYZBRPGHGYJJ-UHFFFAOYSA-N	397.151	3.215	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4ccc5c(c4)CNC(=O)N5)C[C@@H]2C3)OC1(C)C	1776002887	KJVLVZODXZAGJF-YCRPNKLZSA-N	397.284	3.020	30	50	GGEA	
COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1OC	5102250	WKDKCJJUBCSRIT-UHFFFAOYSA-N	378.428	3.458	30	50	GGEA	
O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1[N+](=O)[O-]	4566418	XZJNYSZGDAFUJP-UHFFFAOYSA-N	378.364	3.264	30	50	GGEA	
C=CCn1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3CCCC)c1C	95519469	RAVTWVOUZKUNDG-UHFFFAOYSA-N	382.556	3.250	30	50	GGEA	
CCS(=O)(=O)c1cc(Cl)cc(CN=c2[nH]c3c(cc2C#N)CSC3)c1	1875305118	HOFLROGKXLNRAI-UHFFFAOYSA-N	393.921	3.181	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](COc3ccccc3F)C2)o1	952977905	JSRVITFCNWKQET-MRXNPFEDSA-N	385.435	3.472	30	50	GGEA	
C=CC(C)(C)C(=O)N1C[C@@H](NC(=O)C[C@H](OCC)C(C)C)[C@H](C(F)(F)F)C1	1775992997	WIRCOLLOBASPIU-KFWWJZLASA-N	392.462	3.155	30	50	GGEA	
CC(C)NC(=O)c1cc2c(s1)CCOC21CCN(c2ncccc2C#N)CC1	1857693922	SIMXUPOOEHLVLP-UHFFFAOYSA-N	396.516	3.221	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)COc2ccc(Br)cc2C)cc1	4845486	MNABVWBLCVJEEL-UHFFFAOYSA-N	393.237	3.009	30	50	GGEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@H]1c1ccc(C(N)=O)s1	82039624	LVZGGUSTWHAMRF-KRWDZBQOSA-N	392.484	3.346	30	50	GGEA	
C[C@@H]([C@H](O)c1ccc(O)cc1)n1cc(-c2ccc(C#CC(C)(C)O)cc2)nn1	249680531	AQTSJHOKWYQQLA-BTYIYWSLSA-N	377.444	3.068	30	50	GGEA	
N#CCCOCCN1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1	952891572	GLBQWZNAIZXAQZ-KRWDZBQOSA-N	398.360	3.312	30	50	GGEA	
C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1ccccn1	2654697	LCQLMAPJGKWUQM-HNNXBMFYSA-N	379.489	3.496	30	50	GGEA	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1Cl	4701944	KPRIUBOGNAYFDR-RAXLEYEMSA-N	398.777	3.158	30	50	GGEA	
Cc1ccc(S(=O)(=O)OCC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)cc1	219415170	HKMFAEFQVYMUMS-UHFFFAOYSA-N	394.493	3.241	30	50	GGEA	
CN(C)c1cccc(CCC(=O)N2CCC[C@@H]2CNc2ccc(C#N)nc2)c1	1875349978	VSJMWWBMXSSZRW-OAQYLSRUSA-N	377.492	3.055	30	50	GGEA	
C=C(C)COc1ccc(CNCCCN2CCC[C@@H](CO)C2)cc1OCC	952981531	ZXCQUYSZYRFAJE-HXUWFJFHSA-N	376.541	3.224	30	50	GGEA	
C[C@H](c1cccnc1)N1CCC(c2ncc(C(=O)N3CCC(C#N)CC3)o2)CC1	888103206	OSZGRQZTZRZVSK-MRXNPFEDSA-N	393.491	3.386	30	50	GGEA	
C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl	5101905	ZWYNJSBPDITZQB-MHWRWJLKSA-N	384.819	3.142	30	50	GGEA	
C=CCSc1nnc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)s1	2695069	SDRXSWWCTJZSMM-VOTSOKGWSA-N	393.490	3.494	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H]2CN[C@H](c3ccc(Br)cc3)C2)N=N1	2325900571	AMDOKNAOGGCRHA-HOTGVXAUSA-N	389.297	3.324	30	50	GGEA	
COc1cc(/C=C/c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc(OC)c1OC	4858465	ZZBFAZWJZYUAJN-UZYOAWRESA-N	385.420	3.333	30	50	GGEA	
C#CCN(CC=C)Cc1cnc(S(=O)(=O)C2CCCCC2)n1CCCC	19836436	YXNCJOSXBFFVKW-UHFFFAOYSA-N	377.554	3.411	30	50	GGEA	
O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Cl)cc1	5554934	SCHMDDMFGJSXSS-RPJLVFAOSA-N	388.836	3.412	30	50	GGEA	
C=CCN1CCC[C@H]1C(=O)N1CCC(O)(c2ccc3nc(C)ccc3c2)CC1	67804324	PWRJFJXUPSJZRM-NRFANRHFSA-N	379.504	3.004	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1	4986729	KCDPBNLUCYPWGH-DOTOQJQBSA-N	391.423	3.428	30	50	GGEA	
CC(C)Oc1ccc(N/C(O)=N/C2CCS(=O)(=O)CC2)c(C(F)(F)F)c1	331330856	SYILJFDOMBJLIM-UHFFFAOYSA-N	394.415	3.396	30	50	GGEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N3CCC[C@H]3C)nc2c1=O	72468524	CJKAWHGUSTTYQB-CYBMUJFWSA-N	380.448	3.183	30	50	GGEA	
COc1cccc([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c1OC	239426030	VQALKOBEXPPZEM-AXNOTKAXSA-N	392.415	3.213	30	50	GGEA	
COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	257357232	MUEWDRZQJYONPW-ZFBFKWEUSA-N	390.520	3.293	30	50	GGEA	
C=CCn1c(SC[C@@H]2CCCCNC2=O)nc2sc(C)c(C)c2c1=O	1875315398	SRMXQZJQUREYOG-ZDUSSCGKSA-N	377.535	3.269	30	50	GGEA	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O	12343671	KNQAQVYARYQIMB-KPKJPENVSA-N	398.234	3.135	30	50	GGEA	
COc1ccc([C@@H]2CN(C(=O)c3cccc(C#N)c3)[C@@H]3C4CCN(CC4)[C@H]23)cc1	71762379	BGIUNLJDECRJGE-YTFSRNRJSA-N	387.483	3.269	30	50	GGEA	
C=CCN1C[C@H]2CN(C(=O)c3c(C)ncnc3C)C[C@@]2(CCc2ccccc2)C1	1772809201	OXAJCIAGMSSZPN-XUZZJYLKSA-N	390.531	3.286	30	50	GGEA	
C#CC1(O)CCN(C(=O)Nc2cccc(COCc3ccc(OC)cc3)c2)CC1	929981998	RNXCCPRZONSMJC-UHFFFAOYSA-N	394.471	3.404	30	50	GGEA	
CC(C)(C)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cnc1Br	169794083	RWHMDEGUKHMIJX-UHFFFAOYSA-N	383.095	3.128	30	50	GGEA	
C=CCN(C(=O)c1cccc(-c2cccc(OC)c2)c1)[C@@H]1CCS(=O)(=O)C1	952960856	AQZJNCGOZDPZGI-LJQANCHMSA-N	385.485	3.178	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccncc1	3386122	LQFKQIDIYXBVHX-UHFFFAOYSA-N	391.500	3.203	30	50	GGEA	
C=CCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1ccc2c(c1)OCO2	4054192	GCZQCULHAHNHSF-UHFFFAOYSA-N	383.389	3.314	30	50	GGEA	
Cc1ccc(S(=O)(=O)O[C@@H](C)[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1	85878652	MFRBMNNZDFDJOF-IYBDPMFKSA-N	398.502	3.191	30	50	GGEA	
C[C@H](Oc1ccccc1)C(=O)N1C[C@@H](Nc2cc(C#N)ccc2[N+](=O)[O-])C[C@H]1C	1875341608	ZRFLDDSNNGZQDU-VYDXJSESSA-N	394.431	3.335	30	50	GGEA	
N#Cc1cc(Br)ccc1NCc1cnc(N2CCOCC2)c(F)c1	274132883	FKTQPHXTFWSTFP-UHFFFAOYSA-N	391.244	3.304	30	50	GGEA	
O=C(C[C@H]1SC(=Nc2cnc3ccccc3c2)NC1=O)Nc1ccccc1	743277988	YCFYOGCDWUJZIT-QGZVFWFLSA-N	376.441	3.483	30	50	GGEA	
Cc1cc(F)ccc1NC(=O)[C@@H](C)NC(=O)c1ccc(C#CC(C)(C)O)cc1	1506410520	LTKCLLGNKBXYGJ-OAHLLOKOSA-N	382.435	3.014	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)c1ccc(F)cc1	5101249	YSOLAQDNWKKNJV-ZRWQFTNJSA-N	398.463	3.475	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	5409196	GSIHXHZRFDNKOV-INIZCTEOSA-N	375.783	3.050	30	50	GGEA	
CC(C)(C)c1nc(O)c2c(n1)[C@@]1(CCCN(C(=O)c3ccc(C#N)cc3)C1)CC2	1857708871	ROSIZYOJVFHHNM-QHCPKHFHSA-N	390.487	3.472	30	50	GGEA	
O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc(C#CC2(O)CCCCC2)cc1	4687183	ZONHHYQGKZBPHC-OAQYLSRUSA-N	391.467	3.159	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC(Nc3cc(OC)cc(OC)c3)CC2)N=N1	2325892518	PZTYATTTZQHYLI-UHFFFAOYSA-N	384.480	3.462	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O	4552564	UUSNRAWENCHUAD-UHFFFAOYSA-N	396.428	3.222	30	50	GGEA	
CC(C)c1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccc(Cl)cc32)cc1	17077295	XHUDYDHGOTZLIT-UHFFFAOYSA-N	377.853	3.098	30	50	GGEA	
Cc1ncc2c(c1-c1noc(Cn3c(C)c(C#N)c4ccccc43)n1)CCNC2	20683932	NIVKBTJUJFMRBB-UHFFFAOYSA-N	384.443	3.269	30	50	GGEA	
C#CCN(C)CCCNC(=O)N1CC(C)(C)[C@@H]1c1nccn1-c1cccc(F)c1	952891396	DEDUIMHMXYKOGM-IBGZPJMESA-N	397.498	3.059	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccc(F)c1	4736331	AEHZOFYLVDVKFD-UHFFFAOYSA-N	375.454	3.458	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CCC(=O)NC1CCCC1	55168280	VDVIXTWNGTZJGZ-UHFFFAOYSA-N	382.464	3.090	30	50	GGEA	
COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1	217987960	TZTJXVQKSSAGDI-HXUWFJFHSA-N	376.460	3.481	30	50	GGEA	biogenic
C=CCN1CC2(CCC1=O)CCN(Cc1nccn1Cc1ccccc1)CC2	91808076	HOEUYRXGWYPCTH-UHFFFAOYSA-N	378.520	3.322	30	50	GGEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	5445721	HWZHNGBFLPUYSJ-ICSRJNTNSA-N	393.439	3.453	30	50	GGEA	
C=CCCC(=O)N1CCC2(CC1)CN(Cc1ccc(C)c(F)c1)C[C@@H]2C(=O)O	1857688432	JGURPBHXCNMOTO-GOSISDBHSA-N	388.483	3.226	30	50	GGEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCCC3)nc2c1=O	72418885	OCEIPUKHEGEASD-UHFFFAOYSA-N	382.851	3.238	30	50	GGEA	
N#Cc1nc(-c2ccccc2F)oc1N1CCN(CCc2ccccn2)CC1	334161431	AXFHZQSXEAIFFM-UHFFFAOYSA-N	377.423	3.112	30	50	GGEA	
CCC(CO)(CO)NC(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1	182047151	HKTJXWSADKWLKZ-KRWDZBQOSA-N	387.867	3.250	30	50	GGEA	
C#CC[C@H](NC(=O)N1CCC[C@@H](CNC(=O)Nc2ccc(C)cc2)C1)C1CC1	2325811392	WFIZKEUMFDACGB-PXNSSMCTSA-N	382.508	3.340	30	50	GGEA	
Cc1cccc(/C(O)=N/C[C@@H]2CCn3ncc(/C(O)=N/C(C)C)c3C2)c1[N+](=O)[O-]	328605414	NIRHTDFMSWSIJD-CQSZACIVSA-N	399.451	3.380	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)N=N1	2325891114	RFECFALAOPURAF-ONUXSRJRSA-N	396.535	3.276	30	50	GGEA	
CC(C)n1ncc2c1C[C@H](/N=C(/O)N=c1[nH]nc(-c3ccsc3)s1)CC2	330100012	HQZOBQCWFOFFDX-CYBMUJFWSA-N	388.522	3.349	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1cccc(-c2c[nH]c(C(=O)N3CCOCC3)c2)c1	299801111	WBESIYXEBXOYMY-UHFFFAOYSA-N	381.476	3.192	30	50	GGEA	
Cc1ccc(C#N)c(NC[C@@H]2CN(C(=O)c3ccccc3)CC23CCOCC3)n1	888103668	RXJGAOXCMPPGBP-HXUWFJFHSA-N	390.487	3.243	30	50	GGEA	
COc1cc(-c2nnc(S)n2/N=C/c2cccs2)cc(OC)c1OC	5558427	RNPQYUIDFZCYJP-RQZCQDPDSA-N	376.463	3.203	30	50	GGEA	
CCn1ccc(=O)c(N=C(O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)c1	328603087	DRNLRJKQKFKUMB-GHTZIAJQSA-N	392.459	3.479	30	50	GGEA	
Cc1ccccc1OCCCN(c1cn[nH]c1)S(=O)(=O)c1cccc(C#N)c1	1875258522	UGFAFRUJPJDVNR-UHFFFAOYSA-N	396.472	3.254	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(NC(=O)[C@@H](C)n3cccn3)c2)N=N1	2325894926	YOGIKRDDLVONKD-OAHLLOKOSA-N	378.436	3.377	30	50	GGEA	
C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1	1319840	ZKZMDXUDDJYAIB-SUCLLAFCSA-N	378.509	3.434	30	50	GGEA	in-vitro
CCCn1nnc2cc(-c3cc(-c4ccc(O)c(O)c4)c(C#N)c(N)n3)ccc21	71755030	HOLCVFVSWAOVGE-UHFFFAOYSA-N	386.415	3.435	30	50	GGEA	
CCOc1cccc(/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O	17076993	QMDOJDGIXXGDJZ-MOSHPQCFSA-N	376.478	3.401	30	50	GGEA	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC(C)=O)c(OC)c2)c1	5830043	NXJIWLOPDVWCKD-RGVLZGJSSA-N	398.444	3.432	30	50	GGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	12970027	JENWSOKTOPNTLX-LJQANCHMSA-N	397.427	3.016	30	50	GGEA	
COc1ccccc1[C@H]1NC(=O)C(O)=C1C(=O)c1ccc(Br)cc1	18208673	KOGMYONDNVSRMM-OAHLLOKOSA-N	388.217	3.324	30	50	GGEA	
Cc1c(C(=O)O/N=C(\N)c2ccc(Br)cc2)cccc1[N+](=O)[O-]	4937365	DXSJHWWGVCGGKF-UHFFFAOYSA-N	378.182	3.143	30	50	GGEA	
N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCCN1CCOCC1	20000694	IOKGKTUPOIXAME-UHFFFAOYSA-N	394.422	3.458	30	50	GGEA	
N#Cc1ccc(N2CC[C@H](N3CCO[C@@H](c4ccccc4Cl)C3)C2=O)cc1	246133138	MWIDJBZGMQHHQY-VQTJNVASSA-N	381.863	3.390	30	50	GGEA	
COc1cccc(-c2c(C#N)c(N)nc3c2CCCCC3)c1O[C@H](C)C(=O)O	71714491	UZQWPHOWGSSWDE-GFCCVEGCSA-N	381.432	3.332	30	50	GGEA	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	19925524	XJKSHQQCHUKJRI-INIZCTEOSA-N	389.766	3.142	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCC(c3nncn3-c3ccccc3)CC2)N=N1	2325900014	HTZLDLFUGBYMLZ-UHFFFAOYSA-N	376.464	3.329	30	50	GGEA	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)ccc1O	6783975	YAFWTQRMJNQLJU-LJQANCHMSA-N	397.427	3.016	30	50	GGEA	
O=[N+]([O-])c1cc(Br)cc(/C=N/Nc2nc3ccccc3[nH]2)c1O	38170688	SWGJLDYIAXIWHU-FRKPEAEDSA-N	376.170	3.385	30	50	GGEA	
C=CCCC(=O)NCc1cc(NC(=O)c2ccccc2OC)cc(C(=O)OC)c1	14881685	SDTJRRTTZIFZIC-UHFFFAOYSA-N	396.443	3.317	30	50	GGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1	19770241	UKVXRONDAJVAQF-VFNWGFHPSA-N	396.487	3.408	30	50	GGEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1	19771892	HTGKSGHZMOSMCK-MRXNPFEDSA-N	395.297	3.075	30	50	GGEA	
C=C(C)COc1ccccc1NC(=O)c1ccc(C(=O)N2CCOCC2)cc1	952961590	ALNUOCGSOWYELK-UHFFFAOYSA-N	380.444	3.366	30	50	GGEA	
C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)C2CC2)n1C	12217312	JLWURCLQGZFUBK-HNNXBMFYSA-N	376.913	3.470	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1O	2871333	ZNXSPPXEFIUFNY-UHFFFAOYSA-N	387.490	3.332	30	50	GGEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3cccc(OC)c3)CC2)C1=O	11815140	QRZBRIVCMWPAPE-QFIPXVFZSA-N	385.508	3.184	30	50	GGEA	
OCCC#Cc1ccc(CN2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)cc1	11872897	WTJCSMZUGDPTTJ-XMMPIXPASA-N	381.491	3.377	30	50	GGEA	
C=CCCC(=O)N1CC[C@]2(CCCN(Cc3cccc(OC)c3OC)C2=O)C1	12092824	HNOJBNKSUMLURR-JOCHJYFZSA-N	386.492	3.011	30	50	GGEA	
N#C[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)OCC(=O)N2	377917782	UGMKIYUZSLDSLA-AEFFLSMTSA-N	376.416	3.321	30	50	GGEA	
C=CCOc1cccc(CN2CCO[C@H](CO)[C@H]2c2ccc(OC)c(OC)c2)c1	1529142133	FMMSQVODTZDELY-DHIUTWEWSA-N	399.487	3.203	30	50	GGEA	
COc1ccc(S(=O)(=O)N(C)c2oc(C3CCCCC3)nc2C#N)cc1	1857798562	NJHRRMYWZTWNMG-UHFFFAOYSA-N	375.450	3.428	30	50	GGEA	
Cc1cc(Oc2ccccc2)nc(N2CCN(Cc3cncc(C#N)c3)CC2)n1	1875306968	RNFXEJNPPVDDNZ-UHFFFAOYSA-N	386.459	3.166	30	50	GGEA	
CN1CCO[C@@H]2CCN(C(O)=Nc3ccc4oc(CC(C)(C)C)nc4c3)C[C@@H]21	329038050	RWFDOYGVMXWJCI-FUHWJXTLSA-N	386.496	3.367	30	50	GGEA	
CC(C)(C)OC(=O)N1C2CCC1(CNC(=O)CNc1ccc(C#N)cc1)CC2	1875257916	HFOKKUCWHWUTRO-UHFFFAOYSA-N	384.480	3.018	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)N=N1	2325892323	JASKYXXIAUWLTA-ZIAGYGMSSA-N	375.498	3.047	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)n1	72409303	YGLRWXKPQQONLO-JOCHJYFZSA-N	375.476	3.066	30	50	GGEA	
CN1CCC[C@]2(CCN(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)C2)C1	454425888	HGMXSKYYGOHIHV-SFHVURJKSA-N	396.413	3.449	30	50	GGEA	
C[C@](C#N)(NC(=O)CNc1ccn(-c2cccc(C(F)(F)F)c2)n1)C1CC1	181017094	SRIHKOPQABRUFN-QGZVFWFLSA-N	377.370	3.111	30	50	GGEA	
CCOC(=O)c1c(Br)cc(C#N)cc1I	263624009	MOGVSYCMDJNNSF-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
COc1ccc(-c2cc(-c3cc4c(cc3OC)OCO4)c(C#N)c(N)n2)cn1	71750184	ZURKSWQBXOHITD-UHFFFAOYSA-N	376.372	3.010	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1cn(Cc2ccco2)cc(C(=O)NCCCC)c1=O	299790019	AKDNVTMUVXHPFR-UHFFFAOYSA-N	399.491	3.058	30	50	GGEA	
COc1ccccc1[C@H](NC(=O)[C@H]1C[C@@H]1c1ccc(C#N)cc1)c1nccn1C	1875253368	FAJRIVJEPJWGOW-DYXWJJEUSA-N	386.455	3.310	30	50	GGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1	11936189	MDCMEJRLKZTURI-GDBMZVCRSA-N	381.432	3.453	30	50	GGEA	
CCOc1ccc(-c2cc(-c3ccc(OC)nc3)nc(N)c2C#N)cc1CO	71498312	IUWQCZYRNYZEGC-UHFFFAOYSA-N	376.416	3.164	30	50	GGEA	
CN/C(=N\c1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	100578156	CSUBDTNLTNCFMQ-OAHLLOKOSA-N	375.400	3.237	30	50	GGEA	
Cc1nc2c(C#N)cnn2c(O)c1CCOC(=O)c1ccc(Cl)cc1Cl	253498053	NKFPZTIWOWAVFB-UHFFFAOYSA-N	391.214	3.321	30	50	GGEA	
CN1CCC(n2nccc2NC(=O)CC2=C(c3ccccc3)CCC2=O)CC1	1506396961	PWVWJXJNFWJTNR-UHFFFAOYSA-N	378.476	3.295	30	50	GGEA	
COc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)CC[C@H](O)CCC=CC(=O)C2	2332918149	LUNPQPBTPNQDSU-VXGBXAGGSA-N	382.840	3.202	30	50	GGEA	
CC1=CC(=NOC(=O)c2ccccc2I)C=C(C)C1=O	1184452	DFBPSCHWNHZWNB-UHFFFAOYSA-N	381.169	3.279	30	50	GGEA	
COc1cccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)c1	5445785	DJVWGUUTHLXULQ-HNNXBMFYSA-N	388.217	3.324	30	50	GGEA	
Cc1[nH]c(-c2cc(-c3cnn(C)c3C3CC3)c(C#N)c(N)n2)c(C)c1C(=O)O	71763654	OYRXZZJARNTEDJ-UHFFFAOYSA-N	376.420	3.124	30	50	GGEA	
CCOC(=O)c1cc(Br)c(C#N)cc1I	263622779	AWKICBCZNGPQKA-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
COc1ccc(-c2ccnc(C3CCN(C(=O)c4ccc(C#N)[nH]4)CC3)n2)cc1	952891214	CCRMHFIQTGVWGJ-UHFFFAOYSA-N	387.443	3.372	30	50	GGEA	
Cc1ccc(S(=O)(=O)O[C@@H](c2ccccc2F)C(F)(F)[N+](=O)[O-])cc1	2995969	ALTZTRZPAFHGNQ-AWEZNQCLSA-N	375.324	3.450	30	50	GGEA	
CN/C(=N\c1cccc(F)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	4749010	CSUBDTNLTNCFMQ-HNNXBMFYSA-N	375.400	3.237	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccnc1	6725337	UVDJAADKZQMSLS-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
N#Cc1cccnc1NCCNc1c(C#N)cnc2ccc(OC(F)F)cc12	170652831	PVXMGEFVAJWMSG-UHFFFAOYSA-N	380.358	3.499	30	50	GGEA	
CC(C)N(CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)C(C)C	230070334	MJHAVTISRMMQFD-OBGHECQKSA-N	392.584	3.222	30	50	GGEA	biogenic
COc1ccc(CCNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)cc1	252694924	RWBIPIUHWVWIJW-ZPMJKILHSA-N	399.531	3.353	30	50	GGEA	biogenic
CC[C@@H]1N=C(O)N(c2cccc(N/C(O)=N/CCc3ccc(OC)cc3)c2)C1=O	328596107	SINRRJSEPKXWFW-SFHVURJKSA-N	396.447	3.303	30	50	GGEA	
Cc1noc2nc(C3CC3)cc(/C(O)=N/C[C@@H]3CCn4ncc(C(=N)O)c4C3)c12	328606381	RIEXZOOLLMNUJD-LLVKDONJSA-N	394.435	3.056	30	50	GGEA	
COc1ccc(Cc2noc([C@H](/N=C(/C)O)C3CCOCC3)n2)cc1OC	328633642	SRXPTBNZVPLUSC-GOSISDBHSA-N	375.425	3.122	30	50	GGEA	
O=C(/C=C/c1ccccc1[N+](=O)[O-])C(=O)N(Cc1ccc(O)cc1)CC1CC1	328596113	SPBLZBMYSXMVFM-FMIVXFBMSA-N	380.400	3.322	30	50	GGEA	
Cc1cc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cn(C)c1=O	328608172	YJXNZHYZRCCUQK-RBUKOAKNSA-N	378.432	3.245	30	50	GGEA	
COc1ccc2c(c1)N(CCCS(=O)(=O)O)/C(=C\C=Nc1ccccc1)O2	575346900	BALZGMVMNNRLKY-CYAODOIKSA-N	388.445	3.416	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC([C@@H](O)Cc3ccccc3)CC2)c1	952988800	KVLQPAWVMOBDDH-QHCPKHFHSA-N	391.511	3.265	30	50	GGEA	
CCn1ncc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1C	5526077	YDSCQVAMPBKDQQ-FQEVSTJZSA-N	391.475	3.213	30	50	GGEA	
O=C(C[n+]1ccc(/C(O)=N\CCCO)cc1)c1ccc(-c2ccccc2)cc1	5775710	XEUYHFMDITXJRH-UHFFFAOYSA-O	375.448	3.211	30	50	GGEA	
C[C@H]1[C@@H](N2CC(=O)OB(/C=C/c3ccccc3)OC(=O)C2)C[C@@H]2C[C@H]1C2(C)C	169794863	OEDNJAGCEJKABP-XVOYVPSKSA-N	381.281	3.200	30	50	GGEA	
COc1ccc(Cl)cc1NC(=O)C[C@H]1CC2=C(CC(C)(C)CC2=O)NC1=O	1857526035	BLFZHUNZLOFKHH-LLVKDONJSA-N	390.867	3.457	30	50	GGEA	
CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O	3776592	CTPOHARTNNSRSR-RQOXEBALSA-N	398.499	3.286	30	50	GGEA	investigational
CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N1	95531881	DKGHMGMKMJCCEB-HXUWFJFHSA-N	385.460	3.328	30	50	GGEA	
N#Cc1cc(F)cc(C(=O)N2CCCN(C(=O)CCCc3cccs3)CC2)c1	1772704734	DSCHEXSJAMIDJR-UHFFFAOYSA-N	399.491	3.456	30	50	GGEA	
COc1cc(-c2nc3c[n+](CC(=O)C(C)(C)C)ccc3n2C)cc(OC)c1OC	12381228	IUPLLFKEEDLMDG-UHFFFAOYSA-N	398.483	3.169	30	50	GGEA	
Cc1cc(N2CCC[C@]3(CCc4c(O)nc(C5CC5)nc43)C2)nc(C)c1C#N	2356144857	PCONXLRNGCGLFC-QFIPXVFZSA-N	375.476	3.428	30	50	GGEA	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC	2801390	XRMJOXZKGTXQLJ-HXUWFJFHSA-N	385.460	3.243	30	50	GGEA	
COc1ccc(C[C@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1	54198340	ODKPGXPOBANCMD-FNLSEGDXSA-N	378.457	3.341	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1	19880389	CDWZLRMCWHZLFT-KAUXGEHWSA-N	391.423	3.470	30	50	GGEA	
COc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)c(C)c1C	19770783	AVKLNWNUJIMKNP-DEOSSOPVSA-N	392.543	3.232	30	50	GGEA	
COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1O	19791011	NVJVYZNRUDFPMU-LPYMAVHISA-N	389.883	3.215	30	50	GGEA	
C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(F)cc3)c2c1=O	1099190	GXMFQMRIWRCOBH-UHFFFAOYSA-N	375.450	3.028	30	50	GGEA	
CC1(C)C[C@]1(C(=O)N1CCN(c2ncccc2C#N)CC1)c1ccccc1F	215325617	SHQYXIFOWLZCRM-JOCHJYFZSA-N	378.451	3.109	30	50	GGEA	
COCCn1cc([C@H]2OCC[C@@H]2/C(O)=N/[C@H]2COc3ccc(Cl)cc32)cn1	328628913	OEFTXFPNNQQIOS-QILLFSRXSA-N	391.855	3.351	30	50	GGEA	
CN1CCO[C@H]2CCN(C(O)=Nc3cccc(-c4ccc5c(c4)CCO5)c3)C[C@H]21	329011012	DOTXQIHLCLZCLN-IRLDBZIGSA-N	393.487	3.239	30	50	GGEA	
CC(C)C#CC(=O)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952895904	XUDLKBYNTCHEEB-GOSISDBHSA-N	377.366	3.428	30	50	GGEA	
N#Cc1ccc(N2CCC(C(=O)NCc3cc(C(F)F)on3)CC2)c(F)c1	928147645	KMXRTBNASQJYFS-UHFFFAOYSA-N	378.354	3.156	30	50	GGEA	
C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1	1152113	XVLXQSZJVSZSSI-UHFFFAOYSA-N	381.417	3.409	30	50	GGEA	
CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)c2cc(O)cc(C#N)c2)CC1	225414077	XWBUZXZSOAHAAL-OAHLLOKOSA-N	396.466	3.036	30	50	GGEA	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccn1	8969766	NHTPWXHANOGKHN-GIJQJNRQSA-N	390.266	3.282	30	50	GGEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1	9009192	SRPOXSMTEGAKDP-AWEZNQCLSA-N	385.376	3.362	30	50	GGEA	aggregator
CC(C)(/N=C(/O)c1cccc(Cl)c1)c1noc([C@@H](N)C2CCOCC2)n1	328641630	QQTWXPLGLFJQRF-AWEZNQCLSA-N	378.860	3.389	30	50	GGEA	
Cc1cc(F)ccc1C1CCN(/C(O)=N/C[C@H]2CCCCS2(=O)=O)CC1	330215334	MITUTWMEUVJOIR-QGZVFWFLSA-N	382.501	3.195	30	50	GGEA	
N#CC1CCN(C(=O)c2cnc(Cc3c(Cl)cccc3Cl)[nH]c2=O)CC1	91663536	JBHMOXHZNGSEBC-UHFFFAOYSA-N	391.258	3.043	30	50	GGEA	
COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC(C)=O)c(OC)c2)cc1	1473615	JFEUSTQUTYARSO-RGVLZGJSSA-N	398.444	3.432	30	50	GGEA	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	2868550	CHIZZBIZHGKAJN-UHFFFAOYSA-N	389.502	3.001	30	50	GGEA	
C=C(Cl)Cn1c(=O)c(CNCC(C)(C)OC)cc2cc(OC)c(OC)cc21	14987279	YWHBMRASALDNPK-UHFFFAOYSA-N	394.899	3.286	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@@H]3C[C@H]3c3ccc(OC)cc3)nc2C#N)CC1	1857798992	ITTNAEHKCWWXCR-DLBZAZTESA-N	396.447	3.104	30	50	GGEA	
N#Cc1cccc(C(=O)NCc2cc3n(n2)CCCN(C2CCCCC2)C3)c1	91849063	RFTSZMZOYNSVCB-UHFFFAOYSA-N	377.492	3.223	30	50	GGEA	
N#Cc1ccc(Br)c(CN2CCOC[C@@H]2[C@H]2CCCC[C@@H]2O)c1	408046504	WXAAAMLKGBSOEG-NXHRZFHOSA-N	379.298	3.073	30	50	GGEA	
C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc(OC(F)F)cc1	82137596	WHQNRUBVAXATHR-CYBMUJFWSA-N	385.370	3.037	30	50	GGEA	
Cc1nc(CCNC(=O)c2cccc(-c3cccnc3C#N)c2)nc2c1CCC2	299778381	MUCKHRNHJWYRAK-UHFFFAOYSA-N	383.455	3.180	30	50	GGEA	
C=CC(=O)N=C1N=C2C=CC(I)=CN2Cc2ccccc21	254872088	QOMVNCOVPYPCPT-UHFFFAOYSA-N	389.196	3.206	30	50	GGEA	
C=CCN1C(=O)[C@@](NC(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1	19938945	BGWFSVYUQJVLCI-LJQANCHMSA-N	387.361	3.150	30	50	GGEA	
C=CCOc1ccccc1/C=c1/sc2nc(-c3ccc(C)cc3)nn2c1=O	6477837	WOWCHVBEAFABOZ-QGOAFFKASA-N	375.453	3.239	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(F)cc2)C(=O)NC1=S	4742300	JAUKKETZVHYLTN-ATVHPVEESA-N	396.443	3.217	30	50	GGEA	
C=CCNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1	11790977	WBGKCOMLTKZHBG-UHFFFAOYSA-N	393.487	3.090	30	50	GGEA	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2cc(C3CC3)no2)nc1C	225665255	NDWPMCPVURMBOS-UHFFFAOYSA-N	388.478	3.302	30	50	GGEA	
N#Cc1c(Cl)nsc1N1CCN(C(=O)c2cc3occc3s2)CC1	741245912	UCSYLKVHWQBKDS-UHFFFAOYSA-N	378.866	3.438	30	50	GGEA	
N#Cc1ccc(CNC(=O)C[C@@H]2CCCN(c3nc4ncccc4o3)C2)cc1	1857709604	HSFKRAKJLLSXSS-KRWDZBQOSA-N	375.432	3.017	30	50	GGEA	
COCC(C)(C)C(=O)NCc1ccccc1CN(C)c1cc(C)ncc1C#N	2325794786	RFLNZSSCKIPMSU-UHFFFAOYSA-N	380.492	3.187	30	50	GGEA	
Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\Nc1ccc([N+](=O)[O-])cc1	4963251	UABJXWMITQLHFX-RGEXLXHISA-N	389.209	3.458	30	50	GGEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	105246669	IUMFFDNZDDYOGZ-LEVVNKFLSA-N	395.346	3.135	30	50	GGEA	
C=C(C)CN1CCN(C(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1	55558799	FQZBQRINMQVRFA-UHFFFAOYSA-N	381.259	3.434	30	50	GGEA	
C[C@H](N[C@@H]1CCO[C@H]1c1ccc(F)c(F)c1)C(=O)NC1(C#N)CCCCC1	249125984	XJFCBYGCFMMWFW-VHSSKADRSA-N	377.435	3.116	30	50	GGEA	
CS(=O)(=O)N1CCc2c(N=C(O)N3[C@H]4CC[C@H]3c3ccccc34)cccc21	329859694	WVTIWZPSXLOVMJ-OALUTQOASA-N	383.473	3.446	30	50	GGEA	
N#Cc1ccc(N2CCN(C(=O)c3csc(-c4cccs4)n3)CC2)cn1	170618625	AHNMPMNENPTNNC-UHFFFAOYSA-N	381.486	3.101	30	50	GGEA	
Cc1ccc(S(=O)(=O)/N=C(\c2ccc(Cl)cc2)N2CCOCC2)cc1	17885384	KKMSCSQLMCFHMI-CZIZESTLSA-N	378.881	3.116	30	50	GGEA	
C=CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	4560446	KHXKPWJXESFVBE-HNNXBMFYSA-N	380.828	3.104	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1ccccc1)C2	14754644	DNVILYRTALEYDP-LJQANCHMSA-N	378.520	3.342	30	50	GGEA	
COc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)cc1	4725399	CTVMHVXGAGQXBP-UHFFFAOYSA-N	383.231	3.439	30	50	GGEA	
C#CCCC1(CCNC(=O)c2cccc(COc3ccccc3C(N)=O)c2)N=N1	2325893641	MNOKGCXODSKDJG-UHFFFAOYSA-N	390.443	3.060	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1cccs1	97967093	KPQPCBUXDKULRJ-QGZVFWFLSA-N	394.456	3.008	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4ccc(N5CCCC5)nc4)C[C@@H]2C3)OC1(C)C	1875368627	GVLMVCKPBBJEMA-JTSKRJEESA-N	397.328	3.380	30	50	GGEA	
CC(=O)Nc1ccc(N/N=C/C=C(/Nc2ccc(NC(C)=O)cc2)C(=O)O)cc1	12379619	ZDZQTWPWGRDBPD-NDCXBJOESA-N	395.419	3.082	30	50	GGEA	
CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(F)cc1	4844443	IASZFBVEIXGSES-OAHLLOKOSA-N	391.196	3.472	30	50	GGEA	
C=CCSc1nnc([C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC	3125269	MPTXFSMTNSGXBS-NSHDSACASA-N	386.930	3.269	30	50	GGEA	
N#Cc1ccc(OC2CCN(C(=O)N[C@H]3CCCc4cn[nH]c43)CC2)c(F)c1	289301677	VRCFDFBWFOVZCW-KRWDZBQOSA-N	383.427	3.051	30	50	GGEA	
Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCCN(c3ncccc3C#N)C2)cc1	95510746	COOMSMIANWKRJH-GOSISDBHSA-N	386.459	3.303	30	50	GGEA	
Cc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1	4755984	IZKJCBCLNLEFTJ-RHLNUJDMSA-N	380.473	3.254	30	50	GGEA	
CCn1c([C@H]2OCC[C@H]2c2ccccc2)nn(C/C(O)=N/Cc2ccco2)c1=O	328634344	MPWSKNVCKWZLCA-HKUYNNGSSA-N	396.447	3.060	30	50	GGEA	
CC(C)(C)n1ccnc1SC/C(O)=N/[C@@H]1CCC(O)=N[C@@H]1[C@H]1CCCO1	330232288	RNRCHMKNZIUVEW-IOASZLSFSA-N	380.514	3.353	30	50	GGEA	
CCOC(=O)N1[C@H]2CC[C@@H]1c1c(nc(N)c(C#N)c1-c1ccccc1OC)C2	71776412	CVOGLRNKQZSYSZ-BLLLJJGKSA-N	378.432	3.429	30	50	GGEA	
O=C(Nc1cccc(F)c1)[C@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	12155427	QAHMCXKEKRLMSY-HXUWFJFHSA-N	376.431	3.445	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC)cc1	19925695	ZTTOJOGKGHNYMI-LJQANCHMSA-N	398.459	3.208	30	50	GGEA	
O/C(=N/[C@H]1COc2cc(F)c(Br)cc21)N1CCOCC2(CC2)C1	328722684	SAPJRUQISDBKPT-ZDUSSCGKSA-N	385.233	3.048	30	50	GGEA	
C=CCOc1c(Cl)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OC	2878112	JUQRYMLMHASXAO-UHFFFAOYSA-N	382.869	3.173	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1cccnc1	6726817	JZLNQIKNQYMLFM-UHFFFAOYSA-N	386.868	3.305	30	50	GGEA	
CC(=O)O[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	254499031	JPBGWEMFLWGZNK-RHCGTSLQSA-N	390.520	3.029	30	50	GGEA	
C#CCCC1(CCNC[C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)N=N1	1875306272	YYAPKVQNBOANKW-SFHVURJKSA-N	385.512	3.320	30	50	GGEA	
O=C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F	95698070	UTINOFCCXUSLQP-UHFFFAOYSA-N	390.120	3.047	30	50	GGEA	in-vitro
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1	19770239	UKVXRONDAJVAQF-QVKFZJNVSA-N	396.487	3.408	30	50	GGEA	biogenic
C#CCCC1(CCC(=O)N(C)Cc2nnc3n2CCC[C@H]3C(F)(F)F)N=N1	2325892348	KJXYABAPKOTXAU-GFCCVEGCSA-N	382.390	3.032	30	50	GGEA	
Cc1c(-c2cc(C(F)F)nc(SCC(=O)NCC(C)C)c2C#N)cnn1C	6275654	IVWIBQQRYOWTOD-UHFFFAOYSA-N	393.463	3.464	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1CC1CCCCC1	12710718	FCUIPRWLDUSFPC-HXUWFJFHSA-N	387.568	3.271	30	50	GGEA	
COc1cc(OC)c(OC)cc1/C=N/N1CCN(Cc2ccc(C)cc2)CC1	19879144	HYWPUSIMBKBTHF-HZHRSRAPSA-N	383.492	3.173	30	50	GGEA	
CC(=O)N(Cc1cncnc1)[C@H]1CCCN(/C(O)=N/[C@H]2CC[C@H](C)CC2)CC1	328633789	MHLDRYILPIRFSV-VDGAXYAQSA-N	387.528	3.172	30	50	GGEA	
N#Cc1ccc(CNC(=O)C[C@H]2CCCN(c3nc4ncccc4o3)C2)cc1	1857709605	HSFKRAKJLLSXSS-QGZVFWFLSA-N	375.432	3.017	30	50	GGEA	
Cc1nc(N2CC(C#N)C2)c2c(n1)[C@]1(CCCN(CCc3ccccc3)C1)CC2	1875246227	BRRKZYNUPUOIEA-XMMPIXPASA-N	387.531	3.267	30	50	GGEA	
Cc1cc(O)c(C(=O)/C=C/c2cccc(I)c2)c(=O)o1	4949674	QSSCQUNRBORNFM-AATRIKPKSA-N	382.153	3.155	30	50	GGEA	
Cc1csc([C@H](N/C(O)=N/[C@@H]2CCC(O)=N[C@@H]2[C@@H]2CCCO2)C2CC2)n1	329735466	SAFFZBHGQMGMRV-CLWVCHIJSA-N	378.498	3.073	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1cccc(Cl)c1Cl	58502160	PKIQZFCTUFXIAH-YACGNSKGSA-N	382.243	3.249	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N[C@@H]2CCCN(Cc3cccs3)C2)c1	670446947	JVTGFJNNKXHCSX-LJQANCHMSA-N	382.529	3.265	30	50	GGEA	
Cc1cc(Nc2ccc(N3CCC(N(C)C)CC3)cc2)n2ncc(C#N)c2n1	2325792660	AXNWNCULTSWOED-UHFFFAOYSA-N	375.480	3.183	30	50	GGEA	
O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1	2953923	KPAPATKFRWZKDF-UHFFFAOYSA-N	387.800	3.410	30	50	GGEA	
CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	10077454	SLOJERRRBYNXAR-UHFFFAOYSA-N	388.518	3.265	30	50	GGEA	
CO[C@@]1(C)CCCN(C(O)=Nc2cc(S(=O)(=O)N(C)C(C)C)ccc2C)C1	330979604	JCOKUOZBMLTLFU-IBGZPJMESA-N	397.541	3.070	30	50	GGEA	
CC(C)c1ccc(OCC(=O)O/N=C(\N)c2ccccn2)c(Br)c1	4178339	UBMZJGCPMCDNIA-UHFFFAOYSA-N	392.253	3.210	30	50	GGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	13551159	QQRMQXIIRFVHRX-HXUWFJFHSA-N	394.471	3.144	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCCc1ccc(F)cc1)C2	14531340	XPSMLFCJSZYQEH-LJQANCHMSA-N	396.510	3.134	30	50	GGEA	
CCOC(=O)c1cc(I)c(Br)c(C#N)c1	263625344	YYVMTYPEXKTIIX-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
N#Cc1cc2c(nc1O)C[C@H]1CC[C@H]2N1c1nc(-c2ccncc2)nc2c1CCC2	1875306991	SKZRBUATRLSCEB-FOIQADDNSA-N	396.454	3.266	30	50	GGEA	
CC(C)CNC(=O)CNC(=NCC1CCCCC1)N1C[C@H]2CCCC[C@H]2C1	2325827094	UZNYHQBHQHLTFN-BGYRXZFFSA-N	376.589	3.407	30	50	GGEA	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1	9435997	XIQQWDURRZEPBZ-AWEZNQCLSA-N	385.376	3.362	30	50	GGEA	
CCCOc1ccc(N2C(=O)C[C@H](S/C(N)=N/c3ccccc3)C2=O)cc1	18145598	MRPQLQWTULVLKL-KRWDZBQOSA-N	383.473	3.487	30	50	GGEA	
C=CCOc1ccccc1CN(CC)C(=O)c1cccc(-n2nnnc2C)c1	63832153	IKYDCDVXNCMXFH-UHFFFAOYSA-N	377.448	3.198	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1CC1CCCCC1	12710714	FCUIPRWLDUSFPC-FQEVSTJZSA-N	387.568	3.271	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N(C)Cc1ccco1)C2	14747491	RFSWDCVMTICERY-KRWDZBQOSA-N	382.508	3.278	30	50	GGEA	
Cn1cc(CN2CC(Cc3ccccc3OC(F)(F)F)C2)n2ncc(C#N)c12	2325859942	QNDSTIJOFVNZGZ-UHFFFAOYSA-N	389.381	3.118	30	50	GGEA	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CC[C@@]34O[C@@H]3C(=O)CC[C@]4(C)[C@H]21	257350728	ZPMXXAQAMXLLIS-MIVORHSLSA-N	388.504	3.476	30	50	GGEA	
C=CC(=O)Nc1ccc(O)c(C(=O)N2CCC[C@H](Cc3ccc(C#N)cc3)C2)c1	1875296493	ZMOPWTARFIGYRQ-GOSISDBHSA-N	389.455	3.483	30	50	GGEA	
C#CC[C@@H](NC(=O)N1CCC[C@H](CNC(=O)Nc2ccc(C)cc2)C1)C1CC1	2325811394	WFIZKEUMFDACGB-YLJYHZDGSA-N	382.508	3.340	30	50	GGEA	
N#Cc1ccc(NC(=O)N2CCOC[C@H]2c2nc(-c3cccs3)no2)cc1	225837299	VTGQYZPNYNJYPZ-AWEZNQCLSA-N	381.417	3.275	30	50	GGEA	
CCc1nnc(/N=C(\O)CN2CCN(Cc3ccccc3Cl)CC2)s1	20213857	WBHROUIFTFXREM-UHFFFAOYSA-N	379.917	3.160	30	50	GGEA	
CC[C@H](c1cccnc1)N(C)C(=O)NC1CCN(c2ncccc2C#N)CC1	584901487	ZWXAVUGNEDKKKV-LJQANCHMSA-N	378.480	3.110	30	50	GGEA	
CC(=O)Nc1cccc(F)c1C(=O)N1CC[C@H](B2OC(C)(C)C(C)(C)O2)C1	1776007830	YOBMMUWDTQITIM-ZDUSSCGKSA-N	376.237	3.092	30	50	GGEA	
C=CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)[C@@H]1CCS(=O)(=O)C1	19226874	UJVBREZSENMRRG-MRXNPFEDSA-N	380.897	3.479	30	50	GGEA	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1[N+](=O)[O-]	959837	DSUFBUGUUWMIKJ-CQSZACIVSA-N	398.444	3.355	30	50	GGEA	
Cc1nn(Cc2ccccc2)c2c1[C@H](c1ccc(C#CCO)s1)CC(=O)N2	65427608	PGTRPGCRRIXFQX-KRWDZBQOSA-N	377.469	3.119	30	50	GGEA	
CC1=C(CN2C[C@H]3CN(Cc4c[nH]c(C#N)c4)C[C@@]3(CO)C2)C(C)(C)CCC1	1772706813	XYHGTIYNNGSYEF-XXBNENTESA-N	382.552	3.139	30	50	GGEA	
COc1ccc(-n2ncc(C#N)c2NC(=O)CCc2cnn(C)c2C)cc1Cl	1857530723	CQKVXVBSTBZHQI-UHFFFAOYSA-N	398.854	3.019	30	50	GGEA	
N#C[C@]1(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)CCCNC1	1875292130	XVYFJGNDNNHCND-HSZRJFAPSA-N	385.471	3.049	30	50	GGEA	
CN(C)c1ncc(N=C(O)[C@H]2CCO[C@@H]2c2cnn(Cc3ccccc3)c2)cn1	328606517	RXIHXYMPPLKBDF-RBUKOAKNSA-N	392.463	3.153	30	50	GGEA	
O=C1[C@H](/N=C(/O)N2CCC[C@@H]2C2CCOCC2)CCN1c1cccc(Cl)c1	329484338	SHLRPXOHQQQKRF-QZTJIDSGSA-N	391.899	3.250	30	50	GGEA	
C[C@H](Oc1ccccc1)C(=O)N1C[C@H](Nc2cc(C#N)ccc2[N+](=O)[O-])C[C@@H]1C	1875341609	ZRFLDDSNNGZQDU-YQQAZPJKSA-N	394.431	3.335	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4ccc5c(c4)NC(=O)CC5)C[C@@H]2C3)OC1(C)C	1875368307	IBFBGUQTZOKEKC-KSFYIVLOSA-N	396.296	3.270	30	50	GGEA	
CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)N1CCN(c4ccccc4C#N)CC1)(C3)C2	952964063	KYYZQAIBQSXBKI-VCFYHUQZSA-N	393.531	3.318	30	50	GGEA	
COC1=C(C/C=C(\C)CCC(=O)Nc2cnn(C)c2)C(=O)C2=C(O)OCC2=C1C	1775996544	GZOPBHPPOSWFCM-LFYBBSHMSA-N	399.447	3.075	30	50	GGEA	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3sccc3C)NC2=O)cc1	4756086	CQVAPEJGKLQCMB-FVOVHSBVSA-N	386.502	3.315	30	50	GGEA	
CC(C)(C)OC(=O)N1CC[C@@](C)(/C(O)=N/CCCc2nc3cccnc3[nH]2)C1	328591570	ONDXGQDHYFEVEJ-HXUWFJFHSA-N	387.484	3.494	30	50	GGEA	
CCN1CCC[C@@H](CN(C)Cc2cc(C#N)ccc2OC)[C@@H]1c1cnn(C)c1	328645672	SGYWNUJGKUIYFT-PGRDOPGGSA-N	381.524	3.205	30	50	GGEA	
N#Cc1nccc(N2CC[C@](c3nc(-c4ccccc4)no3)(C(F)(F)F)C2)n1	952893369	ISVCPGZIYPZQSH-KRWDZBQOSA-N	386.337	3.109	30	50	GGEA	
Cc1[nH]nc2c1CC[C@@H](NC(=O)Nc1ccc(Oc3ccc(C#N)cc3)cn1)C2	2325869179	BLIMRVJOHWFZJB-OAHLLOKOSA-N	388.431	3.456	30	50	GGEA	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1	20219538	WLKNODPENRJDOR-LJQANCHMSA-N	398.459	3.207	30	50	GGEA	
CC[C@@](C)(CCNC(=O)N1CCn2nc(C#N)cc2C1)c1ccccc1OC	426534080	QNLZZEFYINYMAF-NRFANRHFSA-N	381.480	3.047	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)n1	91351195	MBSSMPWPCAFEOT-UHFFFAOYSA-N	375.476	3.066	30	50	GGEA	
N#Cc1ccc(-n2nc([C@@H]3CCOC3)nc2CCc2n[nH]c3c2CCCC3)cc1	96137651	RRNUNLLOLDLWCL-MRXNPFEDSA-N	388.475	3.030	30	50	GGEA	
CC1(C)C(c2ccc(Br)cc2)=[N+]([O-])[C@@]2(CCCC/C2=N\O)N1O	5102018	OLWBTQIBTADYTR-HZGBGQKMSA-N	382.258	3.332	30	50	GGEA	
N#Cc1cc(C(=O)Nc2cccc(CN3CCOC3=O)c2)cnc1C(F)(F)F	815031032	LJCROVDWMVMQTJ-UHFFFAOYSA-N	390.321	3.177	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN(C(=O)Nc3cccc(C)c3)C2)N=N1	2325890935	DUNMVAWZGOAENU-QGZVFWFLSA-N	381.480	3.321	30	50	GGEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	1111973	KBGUIUQARTUUBW-LLVKDONJSA-N	396.852	3.411	30	50	GGEA	
CCOc1ccc(C[C@H]2S/C(=N\N=C\c3ccccc3OC)NC2=O)cc1	5047545	BWSYTJJQFYGTHY-KOMLCTQHSA-N	383.473	3.258	30	50	GGEA	
C=CC[C@H]1C=CC[C@H](CC=C)N1S(=O)(=O)c1cc(CC(=O)O)ccc1OC	1616117843	PYTWOPYQURRLDF-IRXDYDNUSA-N	391.489	3.162	30	50	GGEA	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	1848443590	FTBAMSZTFXXEOD-PFEBFWTPSA-N	398.499	3.180	30	50	GGEA	
C=CCN1C[C@H]2CN(C(=O)c3c(C)ncnc3C)C[C@]2(CCc2ccccc2)C1	1772809200	OXAJCIAGMSSZPN-URXFXBBRSA-N	390.531	3.286	30	50	GGEA	
C#Cc1ccc(CN2CCC[C@H](CCC(=O)N(C)C3CCN(C)CC3)C2)cc1	11950200	YKCMEPXOLKIAAA-OAQYLSRUSA-N	381.564	3.213	30	50	GGEA	
C[C@H](NC(=O)CN1CCCN(c2ccccc2C#N)CC1)[C@@H]1C[C@H]2CC[C@H]1C2	241774037	RMMZFGISUYLFAC-IWFBPKFRSA-N	380.536	3.011	30	50	GGEA	
Cc1noc2nc(C3CC3)cc(/C(O)=N/C[C@H]3CCn4ncc(C(=N)O)c4C3)c12	328606384	RIEXZOOLLMNUJD-NSHDSACASA-N	394.435	3.056	30	50	GGEA	
C#CCOc1ccc(/C=C2/N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc1OC	334162659	DURSZYCXOLVNKR-LDADJPATSA-N	390.395	3.010	30	50	GGEA	
Cc1nccn1CC[C@@H]1CCCCN1C(=O)c1cccc(C#CC(C)(C)O)c1	1506398067	UOINNGLUKVYHGO-NRFANRHFSA-N	379.504	3.399	30	50	GGEA	
CCOc1ccccc1/C=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1	4755583	ZMMWUEGFFCNZRV-VYVDHXHBSA-N	396.472	3.036	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	19760721	SVNIIIGSTSAGCX-OXJNMPFZSA-N	383.444	3.082	30	50	GGEA	
CC(C)(C)O[C@H](C(=O)NS(=O)(=O)c1cccc(F)c1C#N)c1ccccc1	160067418	RTPZBSGBAQEJDV-KRWDZBQOSA-N	390.436	3.059	30	50	GGEA	
N#Cc1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	245226825	NDWSIEKUAPQMGA-GNYJVQHISA-N	383.407	3.205	30	50	GGEA	
CC(=O)Nc1ccc(CC(=O)N2CC[C@@]3(B4OC(C)(C)C(C)(C)O4)C[C@H]3C2)cc1	1875368956	TWQGJXYGMBJZEG-HTAPYJJXSA-N	398.312	3.272	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N(C)Cc1ccco1)C2	14747490	RFSWDCVMTICERY-QGZVFWFLSA-N	382.508	3.278	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F	19883454	CDPJYRALYNBIRJ-GOSISDBHSA-N	386.398	3.105	30	50	GGEA	
CN1C(=O)[C@@](CC(=O)N2CCC(C#N)CC2)(Cc2ccccc2)c2ccccc21	71712278	PFUYAZKJXLBDFF-XMMPIXPASA-N	387.483	3.296	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1	1857732819	ILWLSIGCNHLABA-INIZCTEOSA-N	394.427	3.227	30	50	GGEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC	1155807	HCZIOEFTKFXEFV-DEDYPNTBSA-N	376.478	3.314	30	50	GGEA	
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2nc(C)c3ccc(OC)cc3n2)C1	12454595	SPQRSPNCTHDUSF-QGZVFWFLSA-N	380.492	3.364	30	50	GGEA	
C=CCS(=O)(=O)N1CCC(Cc2ccccc2Cl)(C(=O)OCC)CC1	14975519	LTNJZEZXQIBNGS-UHFFFAOYSA-N	385.913	3.044	30	50	GGEA	
C=CCN1C(=O)[C@](NC(=O)c2ccccc2)(C(F)(F)F)N=C1c1ccccc1	19938946	BGWFSVYUQJVLCI-IBGZPJMESA-N	387.361	3.150	30	50	GGEA	
COc1cc(/C=C/CN2CCN(c3nc(C)cc(C)c3C#N)CC2)ccc1O	65403360	WMJJCTCQTPMUKE-SNAWJCMRSA-N	378.476	3.120	30	50	GGEA	
COc1cccn2ncc(C(=O)N3CC[C@@]4(B5OC(C)(C)C(C)(C)O5)C[C@H]4C3)c12	1776003021	RHDDIDUMNJVPOV-LHSJRXKWSA-N	397.284	3.041	30	50	GGEA	
CC1(C)OB([C@H]2CCN(C(=O)NCCOc3cccc(F)c3)C2)OC1(C)C	1776007403	AEZDUDVPWZPNRP-AWEZNQCLSA-N	378.253	3.082	30	50	GGEA	
COc1ccccc1[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(C#N)cc1)c1nccn1C	1875253371	FAJRIVJEPJWGOW-ZVDOUQERSA-N	386.455	3.310	30	50	GGEA	
C=CCOc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1	4810408	YOWFDTNNFXDUFA-FQEVSTJZSA-N	377.444	3.196	30	50	GGEA	
CC[C@@H](C)N(CC#Cc1ccccc1)Cc1ccc(CN(C)S(C)(=O)=O)o1	55385951	WYLNDJASESMJSS-GOSISDBHSA-N	388.533	3.323	30	50	GGEA	
N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)CN(C(=O)[C@@H]1CCCO1)CC2	72151811	HDFJYDGHFBHERC-SFHVURJKSA-N	388.427	3.012	30	50	GGEA	
OCCOCCOCCOCCOCCCCCCCCCCCS	44583812	IOBMVUDHPRVCSO-UHFFFAOYSA-N	380.591	3.486	30	50	GGEA	
Fc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccncc1	5649125	UVYMARSWEXDLKC-QGMBQPNBSA-N	378.230	3.413	30	50	GGEA	
C#C[C@@H]1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1	848288545	NIJYHXXCVOZOSE-DYVFJYSZSA-N	379.287	3.470	30	50	GGEA	
Cc1ccccc1C(=O)ON1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	1112829	AOONJCTUZXQHPZ-UHFFFAOYSA-N	376.324	3.424	30	50	GGEA	
Cc1cc(Cl)ccc1/N=C(\S)N1CCC(C(N)=O)(N2CCCCC2)CC1	4574631	VRQWKUJUQQJWQL-UHFFFAOYSA-N	394.972	3.372	30	50	GGEA	
COc1ccc([C@@H]2c3c(C)nc(S)c(C#N)c3C[C@](C)(O)[C@@H]2C(C)=O)cc1	1857795494	IJHJALBLSBJYGX-SBHAEUEKSA-N	382.485	3.203	30	50	GGEA	
C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1OC	2895469	CXGCAWIEEXCOKY-GHRIWEEISA-N	382.372	3.104	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1	6813055	RVSXHSFPESUDDY-LJQANCHMSA-N	381.428	3.228	30	50	GGEA	
CC1(C)OB([C@@H]2CCN(C(=O)NC[C@H]3CCOC4(CCC4)C3)C2)OC1(C)C	1776007815	YGNOSBXULRZXQX-JKSUJKDBSA-N	378.322	3.213	30	50	GGEA	
CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O	13671573	CTPOHARTNNSRSR-NOQAJONNSA-N	398.499	3.286	30	50	GGEA	investigational
Cc1nsc(NC(=O)N2CCC[C@H](c3ncc(C(F)(F)F)[nH]3)C2)c1C#N	459563229	CCOFQKHMZSHOEG-VIFPVBQESA-N	384.387	3.477	30	50	GGEA	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(C)cc4)nn3c2=O)cc1	2208825	HNOJRKXTOVHQJH-AQTBWJFISA-N	375.453	3.239	30	50	GGEA	
COc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2	19770320	VRVRAGGWXCIIEL-BTYIYWSLSA-N	397.471	3.385	30	50	GGEA	biogenic
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)c1	13130953	CVFWGLVFYBQQDH-LJQANCHMSA-N	395.411	3.138	30	50	GGEA	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1	17162199	RGOFOYJMNCQNBE-LJQANCHMSA-N	398.459	3.208	30	50	GGEA	
CC(C)c1csc([C@H](C#N)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)n1	222082478	LIWOQQUIMNMINF-SHPPOPEUSA-N	392.550	3.169	30	50	GGEA	
CC(C)/N=C(/O)c1cnn2c1C[C@@H](CNC(=O)c1nccc3ccccc13)CC2	328604328	JJGDMTSAHWJENO-HNNXBMFYSA-N	391.475	3.137	30	50	GGEA	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)cc1	8997034	JNPCZVZZNQCNQO-QGZVFWFLSA-N	391.383	3.251	30	50	GGEA	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1O	15723031	TYUJTBYIHFQADZ-BOPFTXTBSA-N	392.411	3.104	30	50	GGEA	
O=C1N/C(=C/c2ccc(Br)cc2)C(=O)/C1=C/NCc1ccccc1	100650943	IJGYTFDJDWWEMP-QOLBCMIVSA-N	383.245	3.163	30	50	GGEA	
CCOC(=O)c1cc(I)cc(C#N)c1Br	263624338	PLHXDCQJAZGGGN-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
O=C(CC1=C(c2ccccc2)CCC1=O)NCc1nc(Cc2ccccc2)no1	827801396	ARIGUSRJXWTISW-UHFFFAOYSA-N	387.439	3.483	30	50	GGEA	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)c1	6669723	YVFIWJZUMOJDPS-UHFFFAOYSA-N	388.427	3.184	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)C(C)(C)OC)C1	328606386	RIHJCLJNOJAKPH-INIZCTEOSA-N	398.507	3.328	30	50	GGEA	
CNCCCc1n[nH]c(NC(=O)[C@H](C)c2ccc(Cl)c(Cl)c2)c1C#N	170591040	FFEAREDFQPQESK-SNVBAGLBSA-N	380.279	3.482	30	50	GGEA	
O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	1092395	RELYLRUNXQXQKX-SSDVNMTOSA-N	388.339	3.412	30	50	GGEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(=O)O)cc1	19792666	KMSZQEXMNVZOPT-QGZVFWFLSA-N	385.803	3.311	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(C(=O)N=c3cc[nH]c(C)c3)c(F)c2)N=N1	2325887100	UQPFZWFPLFPQPP-UHFFFAOYSA-N	393.422	3.498	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1	623105	OBERUDTXZUNDER-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
COc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)c(OC)c1OC	25580077	YJKWILITSHOYKK-HZHRSRAPSA-N	383.492	3.173	30	50	GGEA	
N#Cc1cccc(C2CCN(C(=O)CN3CC4(CCCCC4)CC3=O)CC2)c1	20916403	VLUZURTZQFNITP-UHFFFAOYSA-N	379.504	3.447	30	50	GGEA	
Cc1ccc([C@H](CNC(=O)N2CCN(c3ccccc3C#N)CC2)N(C)C)cc1	523218363	CNCABJBQMZRHLP-QFIPXVFZSA-N	391.519	3.001	30	50	GGEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O	14881145	YGBYNVWIYPQBAT-JOCHJYFZSA-N	385.508	3.184	30	50	GGEA	
O=C(O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/CCc2ccccc2)S1	2826717	OLWQKWUWRUWJHI-ZREAOVPFSA-N	382.485	3.247	30	50	GGEA	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1	1004071	VXDUCEJVUZEXMA-UHFFFAOYSA-N	386.473	3.067	30	50	GGEA	
Cc1ccn(-c2ccccc2N=C(O)N2CCOC[C@H]2c2noc(C(C)C)n2)n1	329371853	JCSDBFLHBYGZDV-KRWDZBQOSA-N	396.451	3.306	30	50	GGEA	
CN(CC1CCN(CCO)CC1)C(=O)c1cccc(-c2ccccc2C#N)c1	426521567	XVDOEQBXBYCDOT-UHFFFAOYSA-N	377.488	3.002	30	50	GGEA	
CCCO[C@@H]1C[C@@H](C(=O)NCc2cscn2)CC[C@H]1Nc1cccc(C#N)n1	2356165250	ZOHKTEMUUVWBNB-BMGDILEWSA-N	399.520	3.102	30	50	GGEA	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)ccc1O	4819563	MVOGYRSTYSNPPO-OVEPSTSESA-N	389.864	3.218	30	50	GGEA	
COc1ccc(CCCNC(=O)c2ccc(N3CCC(C#N)CC3)nc2)cc1	67433901	IEBYIQKYKPAWPP-UHFFFAOYSA-N	378.476	3.193	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(C)c1	17783743	GZFCKDXCQVXZNL-HXUWFJFHSA-N	394.471	3.144	30	50	GGEA	
C=CCNC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1	2998823	LGIBQWYCMHODPM-PTNGSMBKSA-N	375.222	3.115	30	50	GGEA	
CC(=O)N1CCN(C(=O)C/N=C(/O)CCc2ccc(C)cc2)CC12CCCCC2	328944931	GEAWASRNTFXTRX-UHFFFAOYSA-N	399.535	3.278	30	50	GGEA	
C=CCc1cc(CNCCCCCN2CCOCC2)cc(OCC)c1OC	952985850	FGQOFDJYVKULOQ-UHFFFAOYSA-N	376.541	3.415	30	50	GGEA	
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1	19794414	PJQJSXKQFSRJDL-FQEVSTJZSA-N	385.419	3.440	30	50	GGEA	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2F)cc1	4870624	JEGAONRLYWHKMC-SFHVURJKSA-N	383.375	3.491	30	50	GGEA	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O	12343690	NUUKFQABDGDDIR-ATVHPVEESA-N	380.375	3.053	30	50	GGEA	
Cc1ccc(S(=O)(=O)O[C@H]2CCN(C(=O)OCc3ccccc3)C2)cc1	34496972	SMCDOKNEALHLNF-KRWDZBQOSA-N	375.446	3.111	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NC[C@H]2CCN(Cc3ccccc3F)C2)c1	952966095	GAHNVJVASVOCFW-LJQANCHMSA-N	394.490	3.200	30	50	GGEA	
C#CCCC1(CCNC(=O)CCOC2CCN(Cc3ccccc3)CC2)N=N1	2325900897	MZEDFBCYOGCPIR-UHFFFAOYSA-N	382.508	3.140	30	50	GGEA	
C[C@H](Oc1ccccc1)C(=O)N1C[C@H](Nc2cc(C#N)ccc2[N+](=O)[O-])C[C@H]1C	1875341607	ZRFLDDSNNGZQDU-HLLBOEOZSA-N	394.431	3.335	30	50	GGEA	
N#Cc1ccc(CS(=O)(=O)NC(=O)c2ccc(Oc3ccccc3)nc2)cc1	733675746	KUXAAUCGHAPABR-UHFFFAOYSA-N	393.424	3.005	30	50	GGEA	
Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)C#Cc2ccccc2)O3)n1	14993872	PNQNTSDXECUYPS-NRFANRHFSA-N	383.451	3.232	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC)cc1	19925694	ZTTOJOGKGHNYMI-IBGZPJMESA-N	398.459	3.208	30	50	GGEA	
CC[C@H](C)N(CC#Cc1ccccc1)Cc1ccc(CN(C)S(C)(=O)=O)o1	55385957	WYLNDJASESMJSS-SFHVURJKSA-N	388.533	3.323	30	50	GGEA	
C=C(C)Cc1cccc(-c2nnc(N3CCC4(CCC(=O)N4)CC3)n2CC)c1O	1875280614	ATUHFYOULKIEFR-UHFFFAOYSA-N	395.507	3.038	30	50	GGEA	
CC(C)n1cnnc1[C@@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1	118860972	RFDBSZAKMFARCX-OAHLLOKOSA-N	386.887	3.202	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccco1	1100500	VHLHBDABYCOESW-GOSISDBHSA-N	377.400	3.145	30	50	GGEA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cc(F)ccc1F)c1nc(C#N)c(C#N)nc12	4727517	IXNINCSFCLVGNR-RTWAWAEBSA-N	393.397	3.466	30	50	GGEA	
Cc1ccc(-c2nc(SCC(=O)N3CCCCCC3)[nH]c(=O)c2C#N)cc1	5238289	FRFGAAZCWDLURX-UHFFFAOYSA-N	382.489	3.112	30	50	GGEA	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)N[C@H]2CCCC2(C)C)c1	170654546	UQBKXWGOVMHFHD-MXVUGKIDSA-N	392.525	3.200	30	50	GGEA	
CC(=O)Nc1ccc(N(C)C(=O)[C@H]2CCN(c3ccc(C#N)cc3F)C2)cc1	1857529787	ANEIEGLGGZPVMM-INIZCTEOSA-N	380.423	3.145	30	50	GGEA	
N#Cc1ccc(N2CCC[C@@H](N3CCO[C@@H](c4ccc(F)c(F)c4)C3)C2=O)cc1	245514956	CUPOXDSDVVTBJP-NHCUHLMSSA-N	397.425	3.405	30	50	GGEA	
C=CCOc1ccccc1CN(CC)C(=O)Cn1nc(C)c2ccccc2c1=O	55393382	IDSCAASEVSPQGX-UHFFFAOYSA-N	391.471	3.318	30	50	GGEA	
C=CCn1ncc(CN2CCC(Cc3nncn3-c3ccccc3)CC2)c1C	55196764	RHYWGTYQKWTQIZ-UHFFFAOYSA-N	376.508	3.413	30	50	GGEA	
O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@H](F)C(F)(F)F	225472300	QNCQLXVEZDZELN-LBPRGKRZSA-N	388.283	3.059	30	50	GGEA	
N#Cc1ccc(C(=O)N2CCC3(CC2)C[C@H](O)C[C@H](c2ccccc2)O3)cc1	1857707550	BXHOSWNRESTYOF-NHCUHLMSSA-N	376.456	3.446	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1	6786163	RNCCHVNKCLOZKC-QGZVFWFLSA-N	387.819	3.270	30	50	GGEA	
CCOc1ccccc1CN1CCN(CC#Cc2ccccc2)C[C@@H]1CCO	23359792	BYOHMPDSNZOPEC-QHCPKHFHSA-N	378.516	3.006	30	50	GGEA	
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1	100074348	HZERHYRRUCVMGY-UZLBHIALSA-N	396.487	3.408	30	50	GGEA	
C=C([C@@H](CO)COCc1ccc(OC)cc1)[Sn](C)(C)C	169831854	OQIHOUHNJMHZOT-HZAYLZKLSA-N	385.092	3.254	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccnc1	20135379	MCZUYDYQZZTJQU-KRWDZBQOSA-N	385.489	3.063	30	50	GGEA	
N/C(=N\O)c1nc(N2CCCC2)nc(N(c2ccccc2)c2ccccc2)n1	13123697	DFIBKKCZVMHTRL-UHFFFAOYSA-N	375.436	3.036	30	50	GGEA	
COC(=O)[C@H]1C(=O)/C(=C/Nc2ccc(Br)cc2)C(=O)CC1(C)C	100319023	KJMQQTCILHADTG-BRADTZPFSA-N	380.238	3.102	30	50	GGEA	
C=CCN1CC[C@@H](Nc2ccc3ccn(Cc4ccc(CO)cc4)c3c2)C1=O	871858399	KRIKVNKLBWMNTC-OAQYLSRUSA-N	375.472	3.381	30	50	GGEA	
CC(C)(C)OC(=O)Nc1ncc(Br)cc1B1OC(C)(C)C(C)(C)O1	169969079	UGDCCOMSWYCHFW-UHFFFAOYSA-N	399.094	3.490	30	50	GGEA	
Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)Nc1ccc(CC#N)cc1	1072345	FIYCBKDMTIGAFG-SNVBAGLBSA-N	392.213	3.128	30	50	GGEA	
CC(C)(C)c1ccc(OCC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1	4550143	IGZNWDNMIVKEOP-UHFFFAOYSA-N	385.420	3.329	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC[C@]3(CCC(=O)N(Cc4ccncc4)C3)C2)n1	72409302	YGLRWXKPQQONLO-QFIPXVFZSA-N	375.476	3.066	30	50	GGEA	
C=C[C@](C)(O)CCC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(CC)cc2)CC1	2325806727	CTNADGANWGLNMP-MBSDFSHPSA-N	386.536	3.277	30	50	GGEA	
COc1ccc(Cc2c3cc(OC)c(OC)cc3cc[n+]2CC(C)=O)cc1OC	2810103	WVHHTWAKXHTDGP-UHFFFAOYSA-N	396.463	3.342	30	50	GGEA	
Cc1ccccc1/C=C/C(=O)c1ccc(Br)c(S(N)(=O)=O)c1	253425501	DASJMCLTASOBIV-VQHVLOKHSA-N	380.263	3.301	30	50	GGEA	
O=C(NCCc1ccccc1)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2	14999974	NODFMBDEJRISIL-QFIPXVFZSA-N	386.495	3.026	30	50	GGEA	
CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1	2776237	BUXXZTCGQKXKRU-FQEVSTJZSA-N	385.460	3.328	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccc(OC)cc1	4346173	KIVRMKQXEQLLSU-UHFFFAOYSA-N	386.521	3.490	30	50	GGEA	
CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c(C#N)c1C	4385431	WCPMOTZZVCHYRJ-CYBMUJFWSA-N	397.456	3.097	30	50	GGEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cccc(C)c3C)CC2)C1=O	14878962	RFSNRGNEBWCWNE-HSZRJFAPSA-N	397.519	3.432	30	50	GGEA	
CCOC(=O)CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2	19999481	KCMZODOVOPXPDX-UHFFFAOYSA-N	375.494	3.060	30	50	GGEA	
O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C/C(=O)c1cccc(Br)c1	100476730	APVMVVBCDNRMLZ-MDWZMJQESA-N	389.161	3.455	30	50	GGEA	
N#Cc1ccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1	171108329	NUEHWWXQQXZDOL-UHFFFAOYSA-N	386.455	3.176	30	50	GGEA	
N#Cc1c(N2CCN(C(=O)c3ccccc3)CC2)ccc(C2OCCO2)c1Cl	225649968	ZWTYEUNOCKFZIZ-UHFFFAOYSA-N	397.862	3.219	30	50	GGEA	
C#CCCC1(CCC(=O)N(CCN(C)C)Cc2ccc(-n3ccnc3)cc2)N=N1	2325900313	TTZQOJLHTWZSTG-UHFFFAOYSA-N	392.507	3.118	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccnc1	1506429767	ZOCOWXIJJCNFLV-DEOSSOPVSA-N	398.466	3.486	30	50	GGEA	
Cc1ccccc1CN1CCN(Cc2ccc(C#CC(C)(C)O)cc2)CCC1=O	12213283	NQZOLJROAPZKJX-UHFFFAOYSA-N	390.527	3.352	30	50	GGEA	
COc1cc(/C=N/N=C/c2c[nH]c(=O)c(C#N)c2Nc2ccccc2)ccc1O	13496578	UZAHISZMSGJNPW-OFOPWTRWSA-N	387.399	3.157	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC3(CCc4c(O)nc(C5CC5)nc43)CC2)n1	1857735044	FBFJLOCOBQSATI-UHFFFAOYSA-N	375.476	3.428	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cccnc1	718698	IXAGUYKDKGNAKE-UHFFFAOYSA-N	393.472	3.460	30	50	GGEA	
COc1cc([C@H]2C(C(C)=O)=C(c3ccccc3)N=C3SCC(=O)N32)ccc1O	4870073	BZRYVTJPBAPDQS-FQEVSTJZSA-N	394.452	3.387	30	50	GGEA	
COCc1nn2c([C@H]3C(=O)C=C(C)OC3=O)ccnc2c1-c1cccc(Cl)c1	67630599	IFUGDCUSYIWRQR-SFHVURJKSA-N	397.818	3.309	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1	19582259	DHPIWVVOYOAVLM-QGZVFWFLSA-N	388.464	3.417	30	50	GGEA	
CCOC(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)CC1	203965254	KQHDEZLGUZPPLF-UHFFFAOYSA-N	381.278	3.118	30	50	GGEA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)O/N=C(\N)Cc1ccc([N+](=O)[O-])cc1	4907316	KBXGTQDWSQPWGI-UHFFFAOYSA-N	391.811	3.464	30	50	GGEA	
C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)C(C)C)nc2c1=O	72481666	QRFNWHGDKFSXEW-UHFFFAOYSA-N	384.867	3.483	30	50	GGEA	
CC(=O)N(Cc1cncnc1)[C@@H]1CCCN([C@@H](C)c2ccc(C#N)cc2)CC1	328631212	KGVLYEKBFHAYIB-HTAPYJJXSA-N	377.492	3.312	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC3(CC2)OCCc2sccc23)o1	1704342892	GEGJBIWWSCEVCV-UHFFFAOYSA-N	385.485	3.168	30	50	GGEA	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccc(O)cc2)cc(OC)c1OC	6004601	ZHZGWHUJZLPUTA-VXLYETTFSA-N	386.433	3.221	30	50	GGEA	
C[C@@H](C(=O)O)n1cc(-c2cc(-c3cnn(C)c3)c(C#N)c(N)n2)c2ccccc21	71575749	QLWVPDPLBAUWTG-LBPRGKRZSA-N	386.415	3.203	30	50	GGEA	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N/OC(=O)c1cccc(Br)c1	18173040	IZJNWWKRBVRCCP-UHFFFAOYSA-N	378.182	3.029	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H]2CCN(C3CC3)[C@H]2c2cccc(OC)c2)N=N1	2325892313	IRAXZLBXZUNHKN-FPOVZHCZSA-N	380.492	3.445	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(O)c1	4820036	QEBWRZDINWIMGK-IBGZPJMESA-N	381.428	3.315	30	50	GGEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	101021061	IUMFFDNZDDYOGZ-NHAABCMZSA-N	395.346	3.135	30	50	GGEA	
C=CCCC(=O)N1CC(=O)N(c2cccc(OC)c2)C[C@@H]1Cc1ccccc1	82160883	DEWTWBXOFHOWMC-FQEVSTJZSA-N	378.472	3.448	30	50	GGEA	
CC(=O)Nc1cccc(OC/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)c1	1079378	PLNFTHXHHLGDFA-UHFFFAOYSA-N	382.825	3.023	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC[C@@]3(CCC(=O)N(Cc4ccccn4)C3)C2)n1	72472995	XJZPFSOESGHRIJ-JOCHJYFZSA-N	375.476	3.066	30	50	GGEA	
CO[C@@H]1C[C@@H](c2ncc(-c3cccnc3)[nH]2)N(c2nc3cccc(C#N)c3n2C)C1	2325800628	YIVPXSJIGLBYNY-APWZRJJASA-N	399.458	3.196	30	50	GGEA	
N#Cc1ccc(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cn1	225814127	DHQUZTKQSBGWER-UHFFFAOYSA-N	376.489	3.163	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1	2800978	JNKXCTRXXDAXMZ-LJQANCHMSA-N	385.460	3.186	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@H]2c1ccc(Cl)cc1Cl	102562987	AQLYYMLYSRJENN-SXKNGAHQSA-N	382.243	3.249	30	50	GGEA	
COc1cc(-c2cc(-c3cnc(NC(C)C)nc3)c(C#N)c(N)n2)ccc1O	67871833	DQTJKVAPAMXSIS-UHFFFAOYSA-N	376.420	3.194	30	50	GGEA	
N#C[C@@H](NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc(C(F)(F)F)cc1	1875370470	PTRKLUIMSHGYAA-LLVKDONJSA-N	376.260	3.302	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@@]3(CN(Cc4ccccc4)C[C@H](C)O3)C2)N=N1	1875368712	LUCVQJLNLARSTR-SIKLNZKXSA-N	394.519	3.234	30	50	GGEA	
Cc1nccn1-c1cncc(NC2CCC(Oc3ccc(C#N)cn3)CC2)n1	301947579	ALYSYPCWYHLAML-UHFFFAOYSA-N	375.436	3.040	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)NC[C@@H]3CC34CCOCC4)CC2)OC1(C)C	1776007639	QPJHUGOVFJVCRK-HNNXBMFYSA-N	378.322	3.071	30	50	GGEA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(N)=S	2532208	LVFXWXPTNLOEFU-DJKKODMXSA-N	392.278	3.144	30	50	GGEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1857524422	HPAKILCZTKWIFK-OYGDUULSSA-N	388.504	3.382	30	50	GGEA	
COC1CC2(CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)CC2)C1	2325799554	HUVJYPJGFRNZNS-UHFFFAOYSA-N	388.411	3.157	30	50	GGEA	
Cc1cc(C#N)ccc1C(=O)N1CC[C@H](Oc2cccnc2N2CCCC2)C1	275798039	ZUTWELKAZBDZLH-SFHVURJKSA-N	376.460	3.155	30	50	GGEA	
O=C(NCc1ccc(N2CCOCC2)cc1C(F)(F)F)[C@@H](F)C(F)(F)F	225472335	QNCQLXVEZDZELN-GFCCVEGCSA-N	388.283	3.059	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@H]3C[C@H]3c3ccc(F)cc3)nc2C#N)CC1	1775976411	RGUKVGCBBPREGN-HOTGVXAUSA-N	384.411	3.235	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1	2784239	SMBJUEPNVGWKLG-SFHVURJKSA-N	375.852	3.498	30	50	GGEA	
Cc1cc(C(C)(C)C)cc(S(=O)(=O)N2CCCn3nc(C#N)cc3C2)c1C	1506395860	AMFSICHDJPPBMB-UHFFFAOYSA-N	386.521	3.264	30	50	GGEA	
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(I)cc1	2965020	LDSHKRWVNDCHQG-UFWORHAWSA-N	391.216	3.172	30	50	GGEA	
Cc1cc(C(=O)NCc2cccc(OCC#N)c2)nn1-c1ccc(F)cc1F	134200099	BVGAJDCCCVCGDJ-UHFFFAOYSA-N	382.370	3.291	30	50	GGEA	
Cc1nsc(NC(=O)N2CCC[C@@H](c3ncc(C(F)(F)F)[nH]3)C2)c1C#N	459563225	CCOFQKHMZSHOEG-SECBINFHSA-N	384.387	3.477	30	50	GGEA	
CCO[C@H]1C[C@@](O)(CCC2=C(C)C(=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)CO1	299817815	UYEGQRIXYLIQFR-QOXYCXOJSA-N	380.525	3.373	30	50	GGEA	biogenic
C=CCc1cc(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc(OC)c1OC(C)C	1857723528	KBUNZXRAVFPGRH-DZCCDHAISA-N	387.520	3.183	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1	1857732820	ILWLSIGCNHLABA-MRXNPFEDSA-N	394.427	3.227	30	50	GGEA	
CC[C@H](CNC(=O)C#CC1CC1)NC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	2325871983	COALGAGISKDICX-HRAATJIYSA-N	392.499	3.376	30	50	GGEA	
C#CCCC1(CCC(=O)N(Cc2ccccc2OC)Cc2ccnn2C)N=N1	2325891745	CDUBAFQXMSWOIU-UHFFFAOYSA-N	379.464	3.313	30	50	GGEA	
COc1ccc(/C(N)=N/OC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC	4915114	UIHGHHNUDBKYIT-UHFFFAOYSA-N	392.839	3.378	30	50	GGEA	
Cc1nc(C2(/N=C(/O)[C@H]3CCS(=O)(=O)c4ccccc43)CCCC2)no1	328833655	LHNGKAFIXCUDAJ-AWEZNQCLSA-N	375.450	3.065	30	50	GGEA	
Cc1cc(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)nn1[C@@H](C)C1CC1	329245019	UYEPATLLJMYZKD-HNNXBMFYSA-N	381.455	3.136	30	50	GGEA	
Cc1ccc2cccc(OCCNC(=O)c3cccc(C#CC(C)(C)O)c3)c2n1	1506406946	HUHARFJZXZZXDN-UHFFFAOYSA-N	388.467	3.474	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3F)C2)N=N1	2325891124	RPIKGDGNPWBZDZ-OAHLLOKOSA-N	385.443	3.151	30	50	GGEA	
C=CCN(C(=O)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	101128568	OFCYIVPBKHITGV-KRWDZBQOSA-N	385.370	3.317	30	50	GGEA	
CCN1CCC[C@@H](CN(C)Cc2ccc(OC)c(C#N)c2)[C@@H]1c1cnn(C)c1	328655049	YAGWLFMVZNWUAT-PGRDOPGGSA-N	381.524	3.205	30	50	GGEA	
Cc1noc([C@@H]2CCCCN2/C(O)=N/[C@H](C)[C@H]2CCCN(C3CCC3)C2)n1	329391966	TUYZQZUTBVDKLU-HFTRVMKXSA-N	375.517	3.472	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccnc1	20135384	MCZUYDYQZZTJQU-QGZVFWFLSA-N	385.489	3.063	30	50	GGEA	
CC(C)(C)OC(=O)N1CCOc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1	309852021	AZYLRHPNPQAURO-UHFFFAOYSA-N	375.274	3.115	30	50	GGEA	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2F)cc1	4870623	JEGAONRLYWHKMC-GOSISDBHSA-N	383.375	3.491	30	50	GGEA	
O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccc(Cl)cc1	6566169	GALCAYFLGQEHIR-AGZSBTIMSA-N	392.893	3.352	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1cccs1	6813499	PFMNYBOMJTWMDD-KRWDZBQOSA-N	377.425	3.317	30	50	GGEA	
C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cccnc1	9304404	RTIYFQGNXSCIAH-GFCCVEGCSA-N	386.506	3.410	30	50	GGEA	
COc1ccc(Cc2cc(B3OC(C)(C)C(C)(C)O3)c(N)c([N+](=O)[O-])c2)cc1	170003550	QUPSXSZTSXKHJU-UHFFFAOYSA-N	384.241	3.076	30	50	GGEA	
C[C@@H]1CN(C(=O)c2cnc([C@@H](C)O)s2)C[C@@]1(C)C/N=C(/O)OC(C)(C)C	328596460	RGZDETYGODHUNZ-SEDUGSJDSA-N	383.514	3.024	30	50	GGEA	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F	6786093	MXYLFNUCMOUCAW-IBGZPJMESA-N	399.418	3.449	30	50	GGEA	
Cc1nn(C)c(C(F)F)c1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1	1776007572	MGCRKTSPRMTDMF-UHFFFAOYSA-N	381.232	3.070	30	50	GGEA	
CCCCCCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	2274630	HXSPJMGYWFYDMG-UHFFFAOYSA-N	383.496	3.396	30	50	GGEA	
N#CCCn1c(=O)c(C(=O)NCCc2cccc(Cl)c2)c(O)c2ccccc21	170624792	PIVCXIWQGDQXBZ-UHFFFAOYSA-N	395.846	3.247	30	50	GGEA	
COCCOc1ccc2c(c1)CCOC21CCN(c2cccc(C#N)n2)CC1	1857668475	KNCACYYVBWZRMT-UHFFFAOYSA-N	379.460	3.047	30	50	GGEA	
COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NC(=O)NCc1ccccc1	712335244	PFZSJYZWRLAZAY-UHFFFAOYSA-N	382.269	3.316	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@@H](Oc3ccc(CN(C)C(C)C)cn3)C2)N=N1	2325892563	RRVKQEXUEUYTDP-LJQANCHMSA-N	397.523	3.257	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)N=N1	2325893744	YHVSOKZGGLCQNV-UHFFFAOYSA-N	392.459	3.311	30	50	GGEA	
Cc1cc(N2CC[C@H](O)[C@](CCCc3ccccc3)(C(=O)O)C2)nc(C)c1C#N	2356151190	WIMDTMCSPHFTGJ-NZQKXSOJSA-N	393.487	3.235	30	50	GGEA	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)cc1	100175699	RTWHMHDTOXWSFN-VPUWNLJISA-N	390.395	3.176	30	50	GGEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccc(C)c3C)CC2)C1=O	14878961	RFSNRGNEBWCWNE-QHCPKHFHSA-N	397.519	3.432	30	50	GGEA	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC	628747	CEGQAJJQEYUQHD-GOSISDBHSA-N	385.460	3.481	30	50	GGEA	
COc1ccc([C@H](C)NC(=O)c2c(O)c3ccccc3n(CCC#N)c2=O)cc1	170624790	YDFCXMFERMFTEN-AWEZNQCLSA-N	391.427	3.120	30	50	GGEA	
Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc(O)c(O)c2)c(Cl)c1	1176020	BCWJZDUPZCRTRG-REZTVBANSA-N	375.233	3.025	30	50	GGEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)NCc3ccco3)nc21	856936	LDAJQRINLHLIKQ-UHFFFAOYSA-N	379.445	3.167	30	50	GGEA	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)[C@@H]1CC[C@@H](SC)C1	229351044	GHYZKCIWDWKHJK-IAGOWNOFSA-N	392.569	3.168	30	50	GGEA	
Fc1cccc(Cl)c1/C=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2	252320797	SBVDCUXIPJFADN-JMYUIGNUSA-N	397.885	3.108	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc(-n3ncc(C(=O)OCC)c3C)cc2)N=N1	2325891137	SMVMXOXYUQIDTR-UHFFFAOYSA-N	393.447	3.053	30	50	GGEA	
C=CCN(Cc1ccccc1OC)C(=O)c1c(-n2cnnn2)sc(C)c1C	55368675	PPDLZGUMKBLGLM-UHFFFAOYSA-N	383.477	3.178	30	50	GGEA	
Cc1cc(-n2ccnc2-c2ccc(C#CCO)s2)ccc1N1CCCC1=O	77504041	RLGQTELEPVTIPH-UHFFFAOYSA-N	377.469	3.380	30	50	GGEA	
CC1(C)OB(C2CCN(c3ccc4nnc(C(F)F)n4n3)CC2)OC1(C)C	1776000133	AMHRUWZPDFUMNQ-UHFFFAOYSA-N	379.220	3.125	30	50	GGEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(C)c3)S2)cc1OC	12843741	VOLHGSNUIJVMMA-IUOVYFEOSA-N	383.473	3.176	30	50	GGEA	
COc1ccccc1-c1cc(-c2c(C)nn(CCC(=O)O)c2C)nc(N)c1C#N	71763708	OPODLSWGOQNLRE-UHFFFAOYSA-N	391.431	3.166	30	50	GGEA	
Cc1ccc(C#N)c(N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)n1	95375944	LOSTVYDAJAOTNO-VLCRHTCISA-N	388.471	3.057	30	50	GGEA	
C=CCc1cc(CN2CCC[C@H](CNC(=O)c3cn(C)nc3C)C2)ccc1OC	820505593	FLPPNABSSXVTLK-LJQANCHMSA-N	396.535	3.108	30	50	GGEA	
CC1(C)OB(c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)OC1(C)C	169747474	MAEPBZSZYVADGK-UHFFFAOYSA-N	383.278	3.178	30	50	GGEA	in-vitro
COc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1	1045042	ROIQMFLMJRIGBZ-LICLKQGHSA-N	383.267	3.079	30	50	GGEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	1209338	APNHGUAYFGHZBK-UHFFFAOYSA-N	397.796	3.166	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)c(OC)c2)cc1	6819644	SQPSETRAOXYUPH-WBVHZDCISA-N	393.439	3.414	30	50	GGEA	
CC1(C)[C@H](/N=C(/O)N2CCO[C@]3(CCCOC3)C2)C[C@H]1OCc1ccccc1	329431094	HUFTXDOGFUTSAZ-WOIUINJBSA-N	388.508	3.166	30	50	GGEA	
N#Cc1cc(F)cc(C(=O)Nc2ccc(NC(=O)CN3CCCCC3)cc2)c1	826768254	UCKMVHLYVSDPDR-UHFFFAOYSA-N	380.423	3.374	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2cccc([N+](=O)[O-])c2)S1)c1ccc(F)cc1	4738071	HFAACEHXCYBKJO-BTZNOAQDSA-N	386.408	3.288	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1	20229346	GGCVFDQIQFXQEN-IBGZPJMESA-N	397.450	3.141	30	50	GGEA	
N#Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)c1	4624395	WSFRLYLPFXCSLZ-UHFFFAOYSA-N	375.457	3.253	30	50	GGEA	
CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OC	5064278	TZTOVJFVPPBGJC-AWEZNQCLSA-N	399.310	3.238	30	50	GGEA	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1	20219537	WLKNODPENRJDOR-IBGZPJMESA-N	398.459	3.207	30	50	GGEA	
CC(C)c1ccc(C#N)c(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)n1	91594233	XWVUZKPILKSQTH-LJQANCHMSA-N	396.535	3.465	30	50	GGEA	
N#Cc1ccc(C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)nc1	225408336	NYYGMSSLVXFGKZ-WZONZLPQSA-N	399.454	3.121	30	50	GGEA	
N#Cc1ccc(NN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c([N+](=O)[O-])c1	4310944	ZINONFZVNZJZSU-UHFFFAOYSA-N	377.143	3.396	30	50	GGEA	
C#CCOc1cc(C(=O)Nc2cc(OC)ccc2NC(=O)CC)ccc1OC	952959898	BEAJKEZLEOSUGM-UHFFFAOYSA-N	382.416	3.317	30	50	GGEA	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1/C=C/c1ccccc1OC	2508881	DMBUKPASTZSSQC-SCOAYWHSSA-N	398.484	3.415	30	50	GGEA	
Cn1c2ccccc2c2nnc(Sc3cc(C#N)c(C#N)cc3[N+](=O)[O-])nc21	4698211	MNTFGAJVSSGHKC-UHFFFAOYSA-N	387.384	3.319	30	50	GGEA	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@@H]1CCCO1	9420968	HXMDKAMUJSTVCW-ZDUSSCGKSA-N	375.881	3.155	30	50	GGEA	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1cc2ccccc2o1	10861035	NUOARPSTOQOXBO-HNNXBMFYSA-N	398.488	3.265	30	50	GGEA	
C=CC[C@H]1CC=C[C@H](C)N1Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12	205863922	KWQWWWSRVFPEPN-OALUTQOASA-N	394.519	3.210	30	50	GGEA	
C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)c1	248756342	JUWCXBLNQDROQH-COXVUDFISA-N	377.448	3.089	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)N2CCC([C@@H](O)c3cccs3)CC2)c1	1506400363	FOWSTRFCRGMURU-HXUWFJFHSA-N	383.513	3.456	30	50	GGEA	
CCOC(=O)[C@@H](C#N)C1CCN(C(=O)c2csc(-c3ccc(O)cc3)n2)CC1	1875334380	LUFUJAWSKIOLJZ-INIZCTEOSA-N	399.472	3.071	30	50	GGEA	
C#CCCC1(CCC(=O)N=c2ccn(-c3ncccc3C(F)(F)F)[nH]2)N=N1	2325892577	SGKAMGBHEJVLPZ-UHFFFAOYSA-N	376.342	3.002	30	50	GGEA	
COC(=O)[C@@H]1C(=O)/C(=C\Nc2ccc(Br)cc2)C(=O)CC1(C)C	100678030	KJMQQTCILHADTG-UQTJOTSZSA-N	380.238	3.102	30	50	GGEA	
C=CCc1cc(CN2CCC3(CC2)C(=O)N(C)C(=O)N3C)ccc1OC(C)C	820505631	JETMXXCNUSPAAH-UHFFFAOYSA-N	385.508	3.061	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1F	19214417	IQJWAUJKOAJNPQ-KRWDZBQOSA-N	388.464	3.336	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)CCc2n[nH]c(C)c2C)C1	1857722147	CXOPPXFGSOVRTE-SFHVURJKSA-N	396.491	3.157	30	50	GGEA	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)N1CCO[C@@H](c2cccc(O)c2)C1	246742807	GUHLKMJVOHYWKV-FZKQIMNGSA-N	397.500	3.215	30	50	GGEA	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1cccc(Cl)c1Cl	13519338	PKIQZFCTUFXIAH-PWZJLYFZSA-N	382.243	3.249	30	50	GGEA	
COc1nc(C)c(-c2cccc(C(=O)NCCCn3cccn3)c2)c(C)c1C#N	534593357	LUPZBXAUEXMSJP-UHFFFAOYSA-N	389.459	3.262	30	50	GGEA	
Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)N1CCCn2nc(C#N)cc2C1	584886941	MZGGBKCPQCDBHM-GOSISDBHSA-N	379.464	3.281	30	50	GGEA	
COc1ccccc1C1(C(=O)N[C@@H]2CC[C@@H](CNc3ccc(C#N)nc3)C2)CC1	1875340805	STEBPMUIRHTXFF-IAGOWNOFSA-N	390.487	3.390	30	50	GGEA	
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1cccnc1	713981	SPKVKEPPRRYOJD-LJQANCHMSA-N	389.455	3.426	30	50	GGEA	
CCSc1ncc(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)cn1	67695125	GFXXVECETBBKKR-UHFFFAOYSA-N	379.445	3.486	30	50	GGEA	
C=CCSc1nnc([C@@H]2CCCN(Cc3ccc(C(=O)OC)cc3)C2)n1C	20992831	LERSHNNFZIFTJB-QGZVFWFLSA-N	386.521	3.259	30	50	GGEA	
COc1nc(C)c(-c2cccc(C(=O)NC[C@@H](C)n3ccnc3)c2)c(C)c1C#N	534655187	XVLKOQQTIFRWJY-CQSZACIVSA-N	389.459	3.433	30	50	GGEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)cc1OC	217838641	JQRWTBCLFUGRTH-MRXNPFEDSA-N	396.395	3.242	30	50	GGEA	biogenic
CCOC(=O)c1cc(Br)c(C#N)c(I)c1	263623337	GQLUNVKJQODIKW-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
COc1cc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O	5614200	TZZACQXEUHDPFP-CQSZACIVSA-N	395.253	3.160	30	50	GGEA	
O=C(/C=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccs1	15856574	ZYAICVQAWKVVEZ-FLIBITNWSA-N	386.458	3.147	30	50	GGEA	
CC(C)(C)OC(=O)N1CCC(N2C=C(B3OC(C)(C)C(C)(C)O3)C=CN2)CC1	169992536	CWOXUSRHWCCTIA-UHFFFAOYSA-N	391.321	3.235	30	50	GGEA	
Cn1cnc(C#N)c1CNC[C@@H](c1ccccc1)N1CCc2sccc2C1	2325788970	WWFRWKQBIBKUGX-IBGZPJMESA-N	377.517	3.242	30	50	GGEA	
CCCCCCCn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	2522029	QSRBQCYAGIPLEN-UHFFFAOYSA-N	383.496	3.030	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)NC1=S	4742218	IQBHCPVZXIZPOO-ATVHPVEESA-N	396.443	3.217	30	50	GGEA	
CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C(C)C)=C(Cl)C1=O	16115662	SXBOZPXVTYBWHZ-QGOAFFKASA-N	382.825	3.402	30	50	GGEA	
C=CCc1cc(C(=O)N[C@@H]2C[C@H]3CO[C@@H](c4ccccc4)CN3C2)ccc1OC	1857715362	OKTOUTRDZQQKCX-FUPPJEDESA-N	392.499	3.368	30	50	GGEA	
COC(=O)C1=C(C(=O)OC)[C@H]2C(=Cc3ccc(F)cc3)[C@H]1[C@]13O[C@]21[C@H]1CC[C@H]3C1	101081171	QHBNCLKKAWMDHB-CBPMKTALSA-N	396.414	3.049	30	50	GGEA	
Cc1nc(NS(=O)(=O)c2cccc3ccccc23)n(-c2ccc(C#N)cc2)n1	156082156	JNOYODZPXHCRET-UHFFFAOYSA-N	389.440	3.401	30	50	GGEA	
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F	584905085	LOMMPXLFBTZENJ-ZACQAIPSSA-N	383.347	3.289	30	50	GGEA	in-vitro
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]12C	257348684	HYPKNITXJMDRAR-CHTNHCGNSA-N	390.520	3.270	30	50	GGEA	
CCc1nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N	5239025	OAGSVPOHBPNWEA-SNVBAGLBSA-N	376.869	3.285	30	50	GGEA	
N#Cc1ccc(N2CCN(c3nc(C(F)F)ccc3Br)CC2)cn1	2325780508	NSNGJCSQYGYTST-UHFFFAOYSA-N	394.223	3.375	30	50	GGEA	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(OC)c1	5101528	PCSIVHAATWRCKN-DEDYPNTBSA-N	376.478	3.314	30	50	GGEA	
CCOc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)cc1	104312207	VYJGJXAQJPKXOZ-HSZRJFAPSA-N	378.516	3.006	30	50	GGEA	
N=C(O)CSc1ccccc1N/C(O)=N/Cc1noc(C(F)(F)F)n1	328596690	QAMFUQHZRBSANB-UHFFFAOYSA-N	375.332	3.242	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)N=N1	952882473	VSNHSKSTRZQDLW-SFHVURJKSA-N	380.492	3.447	30	50	GGEA	
C=CCn1c(Cc2ccc(OC(C)C)c(Cl)c2)nnc1SCC(N)=O	2358980	HCPBJQANNGYSCC-UHFFFAOYSA-N	380.901	3.073	30	50	GGEA	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1	6669699	IIBFMYSMZWTAGP-UHFFFAOYSA-N	394.456	3.246	30	50	GGEA	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1	38170610	NCCGWVHFZIHLGW-FRKPEAEDSA-N	376.170	3.385	30	50	GGEA	
O=C(CC1=C(c2ccccc2)CCC1=O)N[C@@H]1CCCN(Cc2cccnc2)C1	952965305	GJHRGCXZTKBARQ-HXUWFJFHSA-N	389.499	3.369	30	50	GGEA	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(Br)cc1	13154188	PQAVHWXDEXXRKK-UHFFFAOYSA-N	378.182	3.029	30	50	GGEA	
O=C(O/N=C(/c1ccc(Br)cc1)N1CCOCC1)c1ccccc1	16134158	PDICIGCBTUFUDQ-JZJYNLBNSA-N	389.249	3.300	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)N=N1	2325892159	CBRDYZLGPZIVOC-UHFFFAOYSA-N	375.432	3.306	30	50	GGEA	
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(S)[nH]c(=O)c21	6240819	XWFLDODWBPUVCO-CQSZACIVSA-N	383.473	3.268	30	50	GGEA	
N#Cc1cccnc1O[C@H]1CC[C@H](NC(=O)C2(Cc3cccnc3)CC2)CC1	1875404821	WPOSNXCARIMVSA-WGSAOQKQSA-N	376.460	3.177	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4ccc5c(c4)CNC(=O)N5)C[C@H]2C3)OC1(C)C	1776002885	KJVLVZODXZAGJF-QVKFZJNVSA-N	397.284	3.020	30	50	GGEA	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1	632640	KHDORGRFGZQUDS-AWEZNQCLSA-N	392.249	3.303	30	50	GGEA	
C=CCN1C[C@@H](C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)CC1=O	55212171	QYAWZHDPGYKRGM-KRWDZBQOSA-N	377.444	3.220	30	50	GGEA	
COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(OC)c(OC)c2)cc1	4955160	JBYITAOEQJXMLT-LJQANCHMSA-N	383.400	3.201	30	50	GGEA	
N#CCCn1ncc2c(N3CCC[C@@H]3c3cncc(Br)c3)ncnc21	895705971	DMMRQRFUVSSCSL-OAHLLOKOSA-N	398.268	3.239	30	50	GGEA	
CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC)cc3)NC2=O)cc1	5214289	STQPTUFNEXIVLO-KOMLCTQHSA-N	383.473	3.258	30	50	GGEA	
CC#CCN(Cc1ccco1)C(=O)[C@H]1CCCN(C2CCN(C(C)C)CC2)C1	12429431	MFQZUGDSQXJFIV-FQEVSTJZSA-N	385.552	3.216	30	50	GGEA	
CCOC(=O)[C@@H]1[C@H](B2OC(C)(C)C(C)(C)O2)[C@@H]1C1CN(C(=O)OC(C)(C)C)C1	1857786533	RDDVRAXWGIVFKC-QLFBSQMISA-N	395.305	3.125	30	50	GGEA	
O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccn(Cc2ccccc2F)n1	2863322	QYAPREQDQLWSKF-UHFFFAOYSA-N	399.266	3.255	30	50	GGEA	
N#Cc1ccc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@H]3[C@H]2C2CCN3CC2)cc1	95356372	VLJAMLBXSXXZPF-BHDDXSALSA-N	375.447	3.400	30	50	GGEA	
COc1cc(C=Nn2c(S)nnc2-c2ccc(C)cc2)ccc1OC(C)=O	253616990	NKEMOJKSBAPVSL-UHFFFAOYSA-N	382.445	3.358	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)N=N1	1875381535	YAUOIUFBBDISGP-UHFFFAOYSA-N	387.486	3.276	30	50	GGEA	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc2c(c1)OCO2	8992037	FFSNOPTULVGEOR-UHFFFAOYSA-N	377.425	3.255	30	50	GGEA	
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	4896919	WKQCPUMQBMFPLC-ZWFCQKKLSA-N	388.504	3.238	30	50	GGEA	biogenic,in-vitro
CC(C)n1ncc2c1C[C@@H](/N=C(/O)N=c1[nH]nc(-c3ccsc3)s1)CC2	330100016	HQZOBQCWFOFFDX-ZDUSSCGKSA-N	388.522	3.349	30	50	GGEA	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	18059567	XWBQAJLALBMMTH-HXUWFJFHSA-N	394.471	3.144	30	50	GGEA	
C=CCOc1cccc(CN(CC)C(=O)Cc2ccc(N3CCNC3=O)cc2)c1	55108347	OPBJHRHBYGZCIX-UHFFFAOYSA-N	393.487	3.372	30	50	GGEA	
COc1nccc(N2CCC[C@@H](c3nccn3Cc3cscn3)C2)c1C#N	95523151	VQKUYOKSLZQVHD-CQSZACIVSA-N	380.477	3.047	30	50	GGEA	
Cc1cc(C)c(CNC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)c(O)n1	288711822	AGAYDVXOZZTLTL-UHFFFAOYSA-N	398.438	3.168	30	50	GGEA	
COc1ccccc1OC1CCN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1	952963844	JMGGUHYJOZFGAW-UHFFFAOYSA-N	383.444	3.094	30	50	GGEA	
Cc1cc(N(Cc2cnc(Cl)s2)S(=O)(=O)c2cccc(C#N)c2)no1	1875253864	AFLZBTFLWUYLPL-UHFFFAOYSA-N	394.865	3.360	30	50	GGEA	
CCOC(=O)c1cc(C#N)c(I)cc1Br	263624706	STJNPRPLSTUFHD-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4cc(O)nc5c4CCCC5)C[C@H]2C3)OC1(C)C	1875368232	AFMXYEWICAXNEX-PEBXRYMYSA-N	398.312	3.364	30	50	GGEA	
COc1cc2c(cc1OC)C1(CCN(C(=O)c3cccc(C#N)c3)CC1)OCC2	1704298833	KMLUXRBNBQCNMR-UHFFFAOYSA-N	392.455	3.280	30	50	GGEA	
CC1(C)OB(c2ccc3c(c2)C[C@@H](NC(=O)OCc2ccccc2)C3)OC1(C)C	1772575837	PDDHFKWPUOIEMV-FQEVSTJZSA-N	393.292	3.379	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCc3nnc(-c4ccccc4)n3CC2)cc1	14878798	FTGHPONZYLVJCZ-UHFFFAOYSA-N	386.499	3.126	30	50	GGEA	
CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1	812039	IKIKGERLRKUTQW-UHFFFAOYSA-N	394.450	3.254	30	50	GGEA	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)NS(=O)(=O)c1cc(C#N)ccc1C	230220708	BIQRTVPQSXTAQV-COXVUDFISA-N	378.494	3.046	30	50	GGEA	
O=C(O)CCOc1cccc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)c1	116142885	GKJXYIYDZZWNCZ-QPJJXVBHSA-N	399.418	3.412	30	50	GGEA	
CN1CCC[C@@]2(CCN(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)C2)C1	454425871	HGMXSKYYGOHIHV-GOSISDBHSA-N	396.413	3.449	30	50	GGEA	
C=CCN1C[C@@H](C)N(C(=O)c2cccc(-c3ccc4[nH][nH]c(=N)c4c3)c2)C[C@H]1C	534664777	MRTSKTNXUTZTFE-HZPDHXFCSA-N	389.503	3.363	30	50	GGEA	
CN(C)[C@H]1CCc2cc(Br)ccc2N(C(=O)c2ccc(C#N)cn2)C1	857882793	LSMPPIRHRIUHHB-INIZCTEOSA-N	399.292	3.239	30	50	GGEA	
CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	20028816	ODTDCIUSBOZBIQ-OAQYLSRUSA-N	394.471	3.396	30	50	GGEA	
CC[C@H]1CN(C(=O)c2cc(F)cc(C#N)c2)CCC(=O)N1Cc1ccccc1	71752631	DSJACJJLYKEZFI-FQEVSTJZSA-N	379.435	3.351	30	50	GGEA	
Cc1nc(N2CCC([C@H](O)CCc3ccccc3)CC2)c(C#N)cc1C(=O)O	1529141934	VDPCLOKZUWWREV-HXUWFJFHSA-N	379.460	3.170	30	50	GGEA	
C#CCN(CC=C)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C	15064000	JOTBHLQDWXLELV-UHFFFAOYSA-N	385.533	3.134	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H](C(=O)O)c2cccc(-c3ccncc3)c2)N=N1	2325901038	REYDQKWBYVJYBN-IBGZPJMESA-N	376.416	3.346	30	50	GGEA	
C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OC	6974141	YZUNHBTYKQYPDZ-UHFFFAOYSA-N	385.287	3.329	30	50	GGEA	
CN1CCN(c2ccc(Br)cc2C#N)C[C@H]1c1nc(C2CC2)no1	375258320	NRQIXEHXWBMREX-HNNXBMFYSA-N	388.269	3.074	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccn1	2233486	GZWSFNPGVRHAJZ-UHFFFAOYSA-N	381.461	3.266	30	50	GGEA	
C#C[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)N[C@H]1CCN(c2cccc(Br)c2)C1	2325828357	FHPGRRQCGFWGEZ-OXXUSNJHSA-N	388.309	3.224	30	50	GGEA	
COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1cc(C)on1	1108800	KRNXHYVPMUDSSR-KRWDZBQOSA-N	380.356	3.368	30	50	GGEA	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(F)cc3)S2)cc1OC	4898868	VZACPFBEEJZGQD-RYFGYPJOSA-N	387.436	3.007	30	50	GGEA	
Cc1nc(C#N)c(N2CCC(C(=O)N3CC[C@@H](C(F)(F)F)C3(C)C)CC2)o1	281885330	OZQYGIHQBOPMAZ-CQSZACIVSA-N	384.402	3.261	30	50	GGEA	
C=CCn1cc(CN2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cn1	1772812778	PAGQIMJSUNJSQG-UHFFFAOYSA-N	392.425	3.436	30	50	GGEA	
COc1ccc(C[C@@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1	15822442	ODKPGXPOBANCMD-YPKZHZFPSA-N	378.457	3.341	30	50	GGEA	
COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1C[C@H]1CCCO1	5445805	BEATVPNQNPHFCV-UZLBHIALSA-N	393.439	3.453	30	50	GGEA	
C#CCCC1(CCC(=O)N2C[C@@H](CCN3CCCC3=O)c3ccccc32)N=N1	2325892607	UCWDQBHJGSVOHW-QGZVFWFLSA-N	378.476	3.485	30	50	GGEA	
CCOC(=O)c1cc(C#N)cc(I)c1Br	263623732	KFSWGCSGDXOGBZ-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
Cc1cnc(C)c(-c2ccc3c(c2)C[C@H](CNC(=O)C#Cc2ccccc2)O3)n1	14993870	PNQNTSDXECUYPS-OAQYLSRUSA-N	383.451	3.232	30	50	GGEA	
CCOC(=O)c1cc(Br)cc(I)c1C#N	263623170	FIMAKJYTISNQEO-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
O/C(=N/Cc1nnc2n1CCCC2)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2	328605292	NFLIEWJLTHAIIF-XMSQKQJNSA-N	379.508	3.373	30	50	GGEA	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1	635636	ZXDAHFFWCOJCDN-HNNXBMFYSA-N	397.412	3.231	30	50	GGEA	
COc1ccc(C(=O)/C=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC	6552751	SOQGZNZDHSBZQN-OUKQBFOZSA-N	393.443	3.310	30	50	GGEA	
O=C1/C(=C/c2ccc(Cl)nc2)S/C(=N\n2cnnc2)N1c1ccccc1	12960275	DQMMYIXZHQTDTH-FFFRNBSJSA-N	382.836	3.267	30	50	GGEA	
N#Cc1ccc(CN2CCC[C@@]3(CCC(=O)N(CCc4ccccn4)C3)C2)cc1	91656861	AYHLZWHQNWCQIJ-XMMPIXPASA-N	388.515	3.401	30	50	GGEA	
CCOc1cc(NC2CCN(C(O)=Nc3cnc4c(c3)CCCC4)CC2)ncn1	329823223	ZKDDNKBQACXLLV-UHFFFAOYSA-N	396.495	3.271	30	50	GGEA	
C=CCN(C(=O)c1cccc(-c2cccc(OC)c2)c1)[C@H]1CCS(=O)(=O)C1	952960855	AQZJNCGOZDPZGI-IBGZPJMESA-N	385.485	3.178	30	50	GGEA	
Cc1ccc(C#N)c(N[C@H]2CCO[C@@H]2C2CCN(C(=O)c3ccccc3)CC2)n1	1857531958	RXPODFCNZFLFRJ-LEWJYISDSA-N	390.487	3.384	30	50	GGEA	
C=CCN(Cc1nc(-c2ccc(OC)c(C)c2)oc1C)[C@H]1CCS(=O)(=O)C1	20907854	NWCPQNGOLZXCKP-KRWDZBQOSA-N	390.505	3.142	30	50	GGEA	
CC(C)[C@@H]1OCCC[C@@H]1Nc1cc(N2CCC(/N=C(/O)C3CC3)CC2)ncn1	328646961	SYNWMJRSRCKZRZ-PXNSSMCTSA-N	387.528	3.427	30	50	GGEA	
COCc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2O)c1C#N	2885212	CFAKIDCBFVEDGP-UHFFFAOYSA-N	377.853	3.498	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1)c1cccs1	8741423	ZWVDHDZYXWLCMP-KRWDZBQOSA-N	377.425	3.317	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccc1F	19582309	COWMJEWMZQJMMP-KRWDZBQOSA-N	388.464	3.417	30	50	GGEA	
O=[N+]([O-])c1ccc(/C=N/N=c2/[nH]c(-c3ccc4c(c3)OCCO4)cs2)cc1	4531430	ULDPYJKUFWFOPI-VXLYETTFSA-N	382.401	3.357	30	50	GGEA	
C=C(C)CN1CCN(c2ncnc3c2cnn3Cc2ccccc2Cl)CC1	6760801	RCBFATPDENRILN-UHFFFAOYSA-N	382.899	3.226	30	50	GGEA	
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(O)c2)c1	4986905	YAQLUUVVGLOKGM-KBXCAEBGSA-N	393.439	3.414	30	50	GGEA	
N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCCC2	36383286	XCARZPMLAYLBEP-UHFFFAOYSA-N	380.517	3.259	30	50	GGEA	
Cc1csc(CCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)n1	218550466	XQMVHYBUAIWMCF-UHFFFAOYSA-N	382.514	3.330	30	50	GGEA	
N/C(=N\OC(=O)CCCOc1ccccc1)c1cccc(Br)c1	4832982	KVNPXDSQQHXYPR-UHFFFAOYSA-N	377.238	3.472	30	50	GGEA	
CCN1CCC[C@@H](CN(C)C/C(O)=N/Cc2cccs2)[C@@H]1c1cnn(C)c1	328623572	BXFHKMXZVAQSDS-OXJNMPFZSA-N	389.569	3.343	30	50	GGEA	
COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1[N+](=O)[O-]	1188119	AAAQFKAAHARTNN-AWQFTUOYSA-N	384.417	3.136	30	50	GGEA	
Cc1cc(N2CCC[C@@]3(CCc4c(O)nc(C5CC5)nc43)C2)nc(C)c1C#N	2356144856	PCONXLRNGCGLFC-JOCHJYFZSA-N	375.476	3.428	30	50	GGEA	
O/C(=N/CC1(N2CCCC2)CCOCC1)c1ccc2nc(C(F)(F)F)cn2c1	329926465	KSWMTROVADVGHM-UHFFFAOYSA-N	396.413	3.303	30	50	GGEA	
C=CCN(C(=O)c1cc2c([nH]c1=O)CCCC2=O)c1nc2c(s1)CCCC2	170658326	CXYXDUHFZWVYGC-UHFFFAOYSA-N	383.473	3.062	30	50	GGEA	
CC(=O)Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1	5093907	NNAMLFWMERZCFZ-PXLXIMEGSA-N	394.479	3.048	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(C(=O)N(C)[C@@H]3CCCN(C)C3)cc2)N=N1	2325892594	SSGWPDVZQIUFQZ-LJQANCHMSA-N	395.507	3.147	30	50	GGEA	
CCOC(=O)c1ccccc1N=CC(C#N)=[S@](=O)(O)c1ccc(OC)cc1	334158113	QVNRLCJDNYVBAM-UHFFFAOYSA-N	386.429	3.087	30	50	GGEA	
C=CCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1	5225131	HSRWRXNIMLRCSK-AVSIYSEJSA-N	377.400	3.224	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl	13285556	UQFAQVMYPHGSRZ-GOSISDBHSA-N	375.852	3.498	30	50	GGEA	
C=C(C)CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2C	14537743	BYVXPAWZFXTCGO-CYBMUJFWSA-N	388.468	3.102	30	50	GGEA	
N/C(=N\OC(=O)CC1CCCCC1)c1ccc(I)cc1	4821428	OQEKTVNRMBUFKY-UHFFFAOYSA-N	386.233	3.425	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccco1	20119930	NZRZOIGCOUYMBN-GOSISDBHSA-N	386.448	3.491	30	50	GGEA	
CC(C)(C)c1ccc(OCc2ncc(C(=O)N3CCC[C@H](C#N)C3)c(=O)[nH]2)cc1	91755849	MZYFMSPWZJQNCW-OAHLLOKOSA-N	394.475	3.022	30	50	GGEA	
O=C(Nc1ccc[n+](CC(=O)c2cc3ccccc3oc2=O)c1)c1ccccc1	1951035	UHBJLIVEBXURDN-UHFFFAOYSA-O	385.399	3.216	30	50	GGEA	
CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCC	2981990	JDHQYYHSEZGBTJ-XSFVSMFZSA-N	376.478	3.495	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccncc1	4748647	GSEFOULGYXEJLJ-UHFFFAOYSA-N	377.473	3.208	30	50	GGEA	
C=CC(=O)Nc1ccc(O)c(C(=O)N2CCC[C@@H](Cc3ccc(C#N)cc3)C2)c1	1875296494	ZMOPWTARFIGYRQ-SFHVURJKSA-N	389.455	3.483	30	50	GGEA	
C#CCCC1(CCNC(=O)c2cc(-c3ccco3)nc3c2cnn3CC)N=N1	1875381914	LCASCQWBWOTFFH-UHFFFAOYSA-N	376.420	3.407	30	50	GGEA	
CN(C)Cc1ccc([C@@H]2CCCN2C(=O)c2ccc(C#CC(C)(C)O)o2)cc1	1506399728	PZMZYBDVVVVWLK-FQEVSTJZSA-N	380.488	3.441	30	50	GGEA	
Fc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1cccnc1	5649619	BQPKATGPPCBGEZ-QGMBQPNBSA-N	378.230	3.413	30	50	GGEA	
N#[N+]/C(C(=O)CCN1C(=O)c2ccccc2C1=O)=C(O)/C=C(\O)c1ccccc1	136419141	BLDXQVWVSGPLOZ-UHFFFAOYSA-O	390.375	3.464	30	50	GGEA	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1O	4945547	JWXYQPSTTMKXQS-UHFFFAOYSA-N	391.456	3.366	30	50	GGEA	
CCOC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1	994470	DGTOOUAIRFQOHL-HNNXBMFYSA-N	386.404	3.025	30	50	GGEA	
C=C(C)Cn1nc(COC(C)C)nc1-c1ccc2c(c1)nc(C)c(=O)n2CC	1875340676	MONNULAZLGLIMJ-UHFFFAOYSA-N	381.480	3.484	30	50	GGEA	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccnc2)s1	799365	DEKNPUBSYPNBBA-CQSZACIVSA-N	396.428	3.432	30	50	GGEA	
CN/C(=N\c1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	96544389	PAGGRQMSICOHIX-INIZCTEOSA-N	387.436	3.107	30	50	GGEA	
Cc1ncc(CO)c(/C=N/N=C\c2c[nH]c3ccc(Br)cc23)c1O	16192969	VUNPHZMHMCYIOX-OXGXFOOWSA-N	387.237	3.285	30	50	GGEA	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1	19809166	DTZUDMFELLMWOT-FQEVSTJZSA-N	394.471	3.225	30	50	GGEA	
N#Cc1ccc(N2CC[C@H](N3CCO[C@H](c4cccc(Cl)c4)C3)C2=O)cc1	248608833	GYQFGWUXQUABCI-PMACEKPBSA-N	381.863	3.390	30	50	GGEA	
CC1(C(=O)NCc2ccc(C#N)cn2)CCN(c2ccc(Cl)cc2C#N)CC1	807319802	BJJABSVADYNJLH-UHFFFAOYSA-N	393.878	3.401	30	50	GGEA	
C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1	4856892	BQBHVQHWERILKY-UHFFFAOYSA-N	395.278	3.166	30	50	GGEA	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2)o1	245226759	KFTVOWXKQNSPKK-SVPHIWEVSA-N	376.387	3.473	30	50	GGEA	
C=C(C)Cn1nc(COc2ccc(OCC)cc2)nc1[C@H]1CCn2ncnc2C1	1857676784	XOJJCOVMRVXFJO-INIZCTEOSA-N	394.479	3.153	30	50	GGEA	
CN/C(=N\c1ccc(F)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	95531868	XTRQJSGAFKLJIQ-HNNXBMFYSA-N	375.400	3.237	30	50	GGEA	
Cc1ccc2c(C(=O)N3CCC(C#N)CC3)cc(-c3cnc(N)nc3)nc2c1C	23213929	VMIYDVWXDGHTDF-UHFFFAOYSA-N	386.459	3.267	30	50	GGEA	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3cccs3)CC2)o1	6697239	CQSRABGVMXDZFD-UHFFFAOYSA-N	394.456	3.246	30	50	GGEA	
CCOC(=O)[C@]1(CCOC)CCCN(Cc2ccc(C#CC(C)(C)O)s2)C1	55119749	ODPVDKRHPHYGOC-NRFANRHFSA-N	393.549	3.052	30	50	GGEA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	205175323	LQRQDOUSUYVFNB-KSFYIVLOSA-N	385.313	3.494	30	50	GGEA	
CCc1nccn1CCC(=O)N1CCC[C@H](COc2ccc(C#N)cc2OC)C1	1857736926	RHHUPEYCAGUVGK-SFHVURJKSA-N	396.491	3.033	30	50	GGEA	
COc1cc(F)c(Br)cc1NC(=O)N=c1cc(C)n(CCC#N)[nH]1	416965156	YBPBBMFSAYGURP-UHFFFAOYSA-N	396.220	3.081	30	50	GGEA	
COc1ccc(-n2cnc(/N=C/N(C)C)c2C(=O)c2cccc([N+](=O)[O-])c2)cc1	5062084	GIIAAXOZVVWQBP-CIAFOILYSA-N	393.403	3.242	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(Cc2ccc(CC(=O)O)cc2)C1	1875250000	QHIUABRGTYMLDG-HXUWFJFHSA-N	394.471	3.485	30	50	GGEA	
N#Cc1ccc(CSCC(=O)N[C@@H]2CCN(C(=O)Nc3ccccc3)C2)cc1	253392497	AJKKUJCQOZBNFJ-LJQANCHMSA-N	394.500	3.214	30	50	GGEA	
Cc1ccc(N2C[C@H](n3ccnc3-c3cc(C#CCO)cs3)CC2=O)cc1	77406423	RXHVWEXGAITMQY-GOSISDBHSA-N	377.469	3.242	30	50	GGEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@H](C)C3CC3)nc2c1=O	72420951	BAPYGRAANVQNPW-CYBMUJFWSA-N	380.448	3.087	30	50	GGEA	
CC(C)[C@@H](C#N)N1CCN(C(=O)CSc2nc(-c3ccccc3)co2)CC1	195102901	DCSGLMCJAKTFII-GOSISDBHSA-N	384.505	3.126	30	50	GGEA	
CCC/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C)c1ccccc1	13477108	ICVRNPCWOZPVPG-JLPGSUDCSA-N	396.495	3.086	30	50	GGEA	
Cc1nc2c(n1CCO)CC[C@@H](/N=C(/O)c1cc(Cl)ccc1OC(F)F)C2	328591671	LINXBAJOWUJKDD-GFCCVEGCSA-N	399.825	3.301	30	50	GGEA	
O/C(CCSc1ccc(Br)cc1)=N/C[C@]1(O)CN2CCC1CC2	328592088	YLDQYYHVIGQWDV-KRWDZBQOSA-N	399.354	3.345	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OC)cc1	19898715	IDQIWPYGXKMQDT-UHFFFAOYSA-N	383.444	3.388	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	759611	CQUYCGXYZNLNJZ-UHFFFAOYSA-N	382.891	3.425	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1	2779935	WCXZGYKFOWAILR-SFHVURJKSA-N	377.387	3.122	30	50	GGEA	
O=C(NCC(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3199467	BRSZPPFUROSCNA-UHFFFAOYSA-N	393.171	3.066	30	50	GGEA	
CNC(=O)c1ccc([C@@H]2CCCCN2CC(O)=Nc2oc(C)c(C)c2C#N)n1C	328644026	RNYPEHFSVPRHGE-KRWDZBQOSA-N	397.479	3.281	30	50	GGEA	
COCc1cc(C)nc(SCC(=O)NCc2ccc(Cl)cc2)c1C#N	1429283	JDIRVSRJZJPKTR-UHFFFAOYSA-N	375.881	3.470	30	50	GGEA	
Cc1ccc(C#N)c(N2CCC[C@]3(CCC(=O)N(Cc4ccccn4)C3)C2)n1	72472994	XJZPFSOESGHRIJ-QFIPXVFZSA-N	375.476	3.066	30	50	GGEA	
COc1ccccc1CNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	230023420	AQSSCMNLIVYIHH-BWMPLVCVSA-N	385.504	3.312	30	50	GGEA	biogenic
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	4312422	IBZSPRAHQLSTJF-IBGZPJMESA-N	390.395	3.462	30	50	GGEA	
C/C=C(/C)C(=O)O[C@@H]1C[C@H](C)[C@]2(O)CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O	140945386	YSHITMOTGBUVPS-CCWJTCTHSA-N	392.492	3.273	30	50	GGEA	biogenic
Cc1coc(C(=O)N[C@@H]2CCC[C@H](NC(=O)CNc3ccc(C#N)cc3)CC2)c1	2325879595	AGTBDZVABUOPDQ-RBUKOAKNSA-N	394.475	3.119	30	50	GGEA	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C#CC2(O)CCCCC2)cc1	4687182	ZONHHYQGKZBPHC-NRFANRHFSA-N	391.467	3.159	30	50	GGEA	
C[C@@H](c1cccnc1)N1CCC(c2ncc(C(=O)N3CCC(C#N)CC3)o2)CC1	888103205	OSZGRQZTZRZVSK-INIZCTEOSA-N	393.491	3.386	30	50	GGEA	
C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)[C@H](C#N)c2nnc3n2CCCCC3)c1	248756351	JUWCXBLNQDROQH-XYPHTWIQSA-N	377.448	3.089	30	50	GGEA	
CCCN(C(=O)[C@@H](C)N=C1NS(=O)(=O)c2ccccc21)c1ccc(C)c(C)c1	1875310100	DDHNDTNPDBOOHY-MRXNPFEDSA-N	399.516	3.174	30	50	GGEA	
N#Cc1ccc(-n2ccc(=NC(=O)N3CCOC4(CCCCC4)C3)[nH]2)c(Cl)c1	408174880	NOYJBCPREUMWPP-UHFFFAOYSA-N	399.882	3.386	30	50	GGEA	
CC(C)(C)c1nc(O)c2c(n1)[C@@]1(CCCN(C(=O)c3cccc(C#N)c3)C1)CC2	1857701172	RGLHYYCWVZVIRM-QHCPKHFHSA-N	390.487	3.472	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)Cc2csc(C)n2)C1	1857737247	CUNCKQKGGLYGFO-INIZCTEOSA-N	385.489	3.192	30	50	GGEA	
COCC/N=C(/O)c1c[nH]nc1[C@@H]1CCCN(Cc2cccc(C(C)C)n2)C1	328605659	OODKRUHUZJSZBE-MRXNPFEDSA-N	385.512	3.259	30	50	GGEA	
CC(C)c1ccc(C#N)c(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)n1	91594231	XWVUZKPILKSQTH-IBGZPJMESA-N	396.535	3.465	30	50	GGEA	
C=CCC1(NC(=O)/C=C/CN(C)C)C[C@@H]2CC[C@H](C1)N2C(=O)OC(C)(C)C	1875377188	VFUDUIMAPBZFFF-UHAQCZJDSA-N	377.529	3.097	30	50	GGEA	
COc1ccc(OC)c([C@@H]2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1	952966026	HNEOFAVIEKPITB-LJQANCHMSA-N	393.483	3.456	30	50	GGEA	
C=CCn1nnc(NC(=O)c2cc3ccccc3c(Br)c2OC)n1	10010784	KAFCDFLMAYORFH-UHFFFAOYSA-N	388.225	3.036	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4cc(O)nc5c4CCCC5)C[C@H]2C3)OC1(C)C	1875368231	AFMXYEWICAXNEX-JLCFBVMHSA-N	398.312	3.364	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)c4ccc(N5CCCC5)nc4)C[C@H]2C3)OC1(C)C	1875368628	GVLMVCKPBBJEMA-VGOFRKELSA-N	397.328	3.380	30	50	GGEA	
Cc1ccccc1[C@@H](C)CC(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O	192120510	WBSDNFQURFAMCE-UWJYYQICSA-N	375.472	3.278	30	50	GGEA	
Cc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)o1	19927957	VRTXEZVGPJRUQS-GOSISDBHSA-N	386.423	3.257	30	50	GGEA	
N#Cc1ccc(N2CCC(C(=O)N3CCCCC[C@H]3c3ncon3)CC2)c(F)c1	286054336	LNDZAQBZLHWPAQ-IBGZPJMESA-N	397.454	3.441	30	50	GGEA	
CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccnc(-c3noc(CCCC#N)n3)c2)C1	952964553	UBUOCBHGDFHDLK-OAHLLOKOSA-N	399.451	3.366	30	50	GGEA	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)NS(=O)(=O)c1cc(C#N)ccc1C	170645803	BIQRTVPQSXTAQV-XKQJLSEDSA-N	378.494	3.046	30	50	GGEA	
COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC	13563998	GVKHYHCKHXZCBK-HZHRSRAPSA-N	383.492	3.173	30	50	GGEA	
COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	18116843	XTZWMAPAKWTAHT-VFOOBRQFSA-N	387.436	3.424	30	50	GGEA	
COc1ccc(C#N)cc1CN(C)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	328634030	MJUQIGPSKWWNFG-CQSZACIVSA-N	378.398	3.477	30	50	GGEA	
O=C(O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/CCc2ccccc2)S1	12376232	OLWQKWUWRUWJHI-UGNPLGLKSA-N	382.485	3.247	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccccn1	6699248	AHPPGEPUTMRUEX-UHFFFAOYSA-N	386.868	3.305	30	50	GGEA	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)C1=O	71787013	DGYMXPNKOXGDFC-OZXGOGPFSA-N	376.493	3.093	30	50	GGEA	
C=C(C)CN(CC)Cc1nc(N2CCN(C(C)=O)CC2)c2cccc(C)c2n1	299765738	ABDQISTZYKUGFN-UHFFFAOYSA-N	381.524	3.005	30	50	GGEA	
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(I)c1	1143431	AAPJOKQVYBEJQK-UFWORHAWSA-N	391.216	3.172	30	50	GGEA	
COc1ccc(C(=O)[C@H]2CCCN(C(=O)C#Cc3ccccc3)C2)cc1OC	11753745	DELKMWHJFVQGRV-IBGZPJMESA-N	377.440	3.177	30	50	GGEA	
N#CCCCNC(=O)N1CC[C@@](c2nc(-c3ccccc3)no2)(C(F)(F)F)C1	952891207	BXIDJUVZNBICEW-QGZVFWFLSA-N	393.369	3.256	30	50	GGEA	
N#Cc1cnn2c(O)cc(CN[C@@H](CCC(F)(F)F)c3ccccc3)nc12	2325799433	YBAXALJHDPESRX-HNNXBMFYSA-N	375.354	3.480	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCN(c3c(C#N)cnc4ccccc34)CC2)N=N1	2325892431	NDJMSIJJJGUPLG-UHFFFAOYSA-N	386.459	3.111	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1)c1ccc(F)cc1	4334012	XQHRQSPERMNDQH-IBGZPJMESA-N	389.386	3.394	30	50	GGEA	
C=CCn1nc(C)c(CN2CCC(Oc3ccccc3OC)(C(=O)O)CC2)c1C	95510277	ICDDNMXLRQTTFI-UHFFFAOYSA-N	399.491	3.193	30	50	GGEA	
COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1	19535997	WXNOZWVRIJRBOE-LJQANCHMSA-N	383.444	3.393	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)N3CCO[C@H](C4CCC4)C3)CC2)OC1(C)C	1875366900	WLCUJSVHSWWFHN-KRWDZBQOSA-N	378.322	3.166	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)[C@H]3Cc4cccc(F)c4O3)CC2)OC1(C)C	1776000186	LFPUSULQBMTICD-MRXNPFEDSA-N	375.249	3.214	30	50	GGEA	
O=C(O)c1cccc(N/N=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)F)c1	2050025204	ZNDZNIVSPKDXKY-LPYMAVHISA-N	376.294	3.118	30	50	GGEA	
O=S(=O)(C1CC1)N1CCC[C@@H](/N=C(/O)N2CCCC[C@@H]2c2ccccc2)C1	329712218	PTEARIYSYTXNPV-IEBWSBKVSA-N	391.537	3.084	30	50	GGEA	
N#Cc1c(NC(=O)CN(CCO)[C@@H]2CCCSC2)sc2c1CCCCC2	239591296	BAQCRKJSAWPTLO-CQSZACIVSA-N	393.578	3.017	30	50	GGEA	
COc1cc(-c2cc(-c3c(C)n[nH]c3C)nc(N)c2C#N)cc(OC)c1OC	71765368	JXUOEEJBKBNCIZ-UHFFFAOYSA-N	379.420	3.235	30	50	GGEA	
COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)cc1OC	217838713	JQRWTBCLFUGRTH-INIZCTEOSA-N	396.395	3.242	30	50	GGEA	biogenic
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2	230453533	ONBSHRSJOPSEGS-INIZCTEOSA-N	383.347	3.118	30	50	GGEA	in-vitro
CC1(C)OB([C@]23CCN(C(=O)Cc4cn5cc(F)ccc5n4)C[C@@H]2C3)OC1(C)C	1776002904	LLLGPSJSEYVTDO-QKKBWIMNSA-N	399.275	3.101	30	50	GGEA	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1	2967245	OCUOPGYEWAAIOL-AWEZNQCLSA-N	399.453	3.391	30	50	GGEA	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N=C(O)N1CCC[C@H]1C1CCCC1	329135853	GOLYFPYAYCTWSL-IRXDYDNUSA-N	394.541	3.060	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)o1	799025	UOTAPTONPIFLNR-SCLBCKFNSA-N	385.391	3.484	30	50	GGEA	
CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cc2c(cc1Br)OCO2	4435815	FAFJPFHCWCJPLQ-JTQLQIEISA-N	392.249	3.425	30	50	GGEA	
CCn1cc(CN2CCC3(CC2)c2nc[nH]c2CCN3CC(C)C)cc1C#N	91519410	DFAZZUQIIYDBJJ-UHFFFAOYSA-N	380.540	3.108	30	50	GGEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)COc1ccccc1Cl)CC2	91417008	MOLLIQPWYYOUSJ-UHFFFAOYSA-N	376.884	3.136	30	50	GGEA	
COc1ccc(O[C@H](C)C(=O)O/N=C(\N)c2ccc(Br)cc2)cc1	5059554	WIEONCVXNWPTGQ-LLVKDONJSA-N	393.237	3.089	30	50	GGEA	
COc1ccc(S(=O)(=O)N(C)c2oc(-c3ccc(C)cc3)nc2C#N)cc1	1775975580	IZRUXEUGBOYJQN-UHFFFAOYSA-N	383.429	3.355	30	50	GGEA	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1ccc(Cl)s1)C2	14752912	GXPVOJWKZMUSBA-GFCCVEGCSA-N	378.929	3.133	30	50	GGEA	
C=C(C)Cn1nc(Cn2cccn2)nc1-c1cc(-c2ccc3c(c2)CCO3)on1	1875335752	FUVJCEQJVCWKAR-UHFFFAOYSA-N	388.431	3.356	30	50	GGEA	
N#C[C@@H]1CC[C@H](Sc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)C1	1875312144	IKKOCQJBDCMFHM-WBVHZDCISA-N	396.520	3.349	30	50	GGEA	
Cc1cc(OCC(=O)O/N=C(\N)Cc2cccs2)ccc1Br	5092645	CRDCQRNNFPGFBB-UHFFFAOYSA-N	383.267	3.256	30	50	GGEA	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNc3ccc(F)cc3)c2c1C#N	2402376	VSKLTZJWJBADNP-QGZVFWFLSA-N	390.418	3.046	30	50	GGEA	
C=CCNC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1	12343778	CHTWLHQOSMXTAS-SDNWHVSQSA-N	375.222	3.115	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cccc(F)c1)C2	14531629	XGKNDYGXJMPLRG-GOSISDBHSA-N	382.483	3.091	30	50	GGEA	
C=CCOc1ccccc1CN1C[C@H](Sc2ccccn2)C[C@H]1C(=O)N(C)C	14974809	GLYHFVZKTHBXJW-MOPGFXCFSA-N	397.544	3.470	30	50	GGEA	
CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nccn3CC3CC3)CC2)o1	95509748	DKCPPTLFVMRRDE-UHFFFAOYSA-N	381.476	3.028	30	50	GGEA	
N#CCC1(CNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1	225481535	SJSWFZRTKBXPJW-OAHLLOKOSA-N	380.275	3.408	30	50	GGEA	
C[C@H](CC1C[C@@H]2CC[C@H](C1)N2)NC(=O)Cc1ccc(Br)c(C#N)c1	2325787755	VBBMEMAGPYFEQH-JATKITJMSA-N	390.325	3.289	30	50	GGEA	
C[C@@H]1Cc2cc(NC(=O)NC3CCN(c4ncccc4C#N)CC3)ccc2O1	95502195	XVJGBMRQTMFYPN-CQSZACIVSA-N	377.448	3.067	30	50	GGEA	
CC(C)C[C@@H](NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)/N=C1/NCCS1	4993503	COKJZPXBVOPLNJ-JRQWYPPZSA-N	391.581	3.343	30	50	GGEA	
COc1ccc(Cl)cc1C(=O)N1CC(=O)N(c2ccccc2C#N)C[C@H]1C	82087466	AAERLHQNSLCLLV-CYBMUJFWSA-N	383.835	3.098	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4ccc5c(c4)CNC(=O)N5)C[C@@H]2C3)OC1(C)C	1776002884	KJVLVZODXZAGJF-BTYIYWSLSA-N	397.284	3.020	30	50	GGEA	
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)O	64624517	AYGOSKULTISFCW-KSZLIROESA-N	397.493	3.236	30	50	GGEA	in-vitro,metabolite
CCOc1cc(C#N)c(NC(=O)COc2ccccc2[N+](=O)[O-])cc1OCC	1076833	PTKSYLUMVSXSQS-UHFFFAOYSA-N	385.376	3.281	30	50	GGEA	
CC[C@@]1(C(=O)N2CCC(F)CC2)C[C@@H]2CC[C@H]1N2C(=O)c1ccccc1C#N	1857714043	PXUNCNOLGDFLBN-LRXVAGHRSA-N	383.467	3.292	30	50	GGEA	
COc1ccc([C@H]2O[C@@]34CCCC[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)c(OC)c1	239432730	WFPVKCNKMSFYHM-KJNZLNQQSA-N	392.415	3.213	30	50	GGEA	
COc1nccc(N2CCC(c3nccn3Cc3cscn3)CC2)c1C#N	95524914	GOBIWGMOJWDIJK-UHFFFAOYSA-N	380.477	3.047	30	50	GGEA	
COc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc(Cl)cc1Cl	2529717	XDMRSVCRNBDXEC-DNTJNYDQSA-N	398.271	3.388	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H](C(=O)O)c2cccc(-c3ccncc3)c2)N=N1	2325901039	REYDQKWBYVJYBN-LJQANCHMSA-N	376.416	3.346	30	50	GGEA	
N#Cc1ccc(CN(CC(F)(F)F)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)cc1	121754414	YELNZHBXALDRKE-KRWDZBQOSA-N	393.409	3.098	30	50	GGEA	
CN(C)[C@H]1CCCC[C@@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1	1776007637	QNTQSHRKRHQUMN-IRXDYDNUSA-N	379.354	3.127	30	50	GGEA	
CC(O)=Nc1cc(S(=O)(=O)Nc2ccccc2-c2nnc(O)o2)ccc1C	328595823	FPSZRQFXSDKCDE-UHFFFAOYSA-N	388.405	3.159	30	50	GGEA	
O/C(=N/[C@H]1CCO[C@@H]1c1cncc(Br)c1)[C@H]1CCn2ccnc2C1	330339120	WHCJYIUVMBELTL-HZUKXOBISA-N	391.269	3.090	30	50	GGEA	
Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)N2CCc3ccccc3C2)o1	1775965059	SREVFNDYBZAMQT-UHFFFAOYSA-N	379.441	3.269	30	50	GGEA	
CCOC(=O)[C@](C)(/N=C(/O)CCc1cc(OC)ccc1OC)c1cccnc1	328595030	IWFSHGJJQCZEAV-OAQYLSRUSA-N	386.448	3.466	30	50	GGEA	
COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OC)c(OC)c1	217790334	LCBKSVANHJOMQS-OAHLLOKOSA-N	396.395	3.242	30	50	GGEA	biogenic
N#Cc1ccc(C(=O)N2CCC[C@H](c3nccn3Cc3cscn3)C2)cc1	95509423	LNHMJGRLQUGANW-KRWDZBQOSA-N	377.473	3.279	30	50	GGEA	
C=C(C)CN(CC)C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1	12298806	FAGVVAHDGHHCKM-UHFFFAOYSA-N	388.508	3.131	30	50	GGEA	
COc1ccc(OC)c([C@@H]2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)c1	952970510	AOEWGAABTSFGFV-OAHLLOKOSA-N	383.444	3.049	30	50	GGEA	
C=CCNC(=O)c1cccc(-c2noc([C@H](C)Cc3c(C)nn(C)c3C)n2)c1	273904659	QIYQGQMUBOGLNN-CYBMUJFWSA-N	379.464	3.349	30	50	GGEA	
C=CCn1cc(CN2CCC3(CC2)OCCc2cc(OC)c(OC)cc23)cn1	1704298781	DLFHETXQWCZXQW-UHFFFAOYSA-N	383.492	3.150	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCc2ccccn2)C1	12308276	BBKFCXFINCZESS-LJQANCHMSA-N	381.520	3.376	30	50	GGEA	
CC(C)(C)c1nc(O)c2c(n1)[C@]1(CCCN(C(=O)c3ccc(C#N)cc3)C1)CC2	1857708870	ROSIZYOJVFHHNM-HSZRJFAPSA-N	390.487	3.472	30	50	GGEA	
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1	1061903	LEKZNWYPEKHOLT-JXFKEZNVSA-N	396.487	3.408	30	50	GGEA	biogenic
CCOC(=O)c1cn(-c2cc(C#N)ccc2O)cc(Oc2ccccc2)c1=O	55134233	BMSVTUXQNZVYTR-UHFFFAOYSA-N	376.368	3.384	30	50	GGEA	
CN1CCO[C@@H]2CCN(C(O)=Nc3ccc4oc(CC(C)(C)C)nc4c3)C[C@H]21	329038052	RWFDOYGVMXWJCI-SJLPKXTDSA-N	386.496	3.367	30	50	GGEA	
N#Cc1ncn(CCCC(=O)N[C@@H]2C[C@@H](c3ccccc3)Oc3ccccc32)n1	1875295720	OQUIUKHFKSOSHT-QUCCMNQESA-N	387.443	3.311	30	50	GGEA	
N#Cc1ccc(C(=O)N2CCC[C@]23CCCN(CCc2ccccc2)C3=O)cc1	2356166823	AZTPZLRBFIABSO-DEOSSOPVSA-N	387.483	3.398	30	50	GGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccccc2F)cc1	4820137	DLPMELIZSACKRM-IBGZPJMESA-N	399.418	3.449	30	50	GGEA	
N#Cc1ccc(OC2CCC(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)nc1	121683352	CRGLYKSKBOKNSN-QDEBKDIKSA-N	392.415	3.381	30	50	GGEA	
CCCN(C(=O)[C@H](C)N=C1NS(=O)(=O)c2ccccc21)c1ccc(C)c(C)c1	1875310099	DDHNDTNPDBOOHY-INIZCTEOSA-N	399.516	3.174	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1	19928020	MXGPFDDZSKCYQI-SFHVURJKSA-N	399.878	3.265	30	50	GGEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2CCC[C@@H](NC(=O)CCCCc3ccccc3)C2)c1	1857691404	JRKUNFITRXEQJY-WOJBJXKFSA-N	392.503	3.457	30	50	GGEA	
CC(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1	1251930	MGCKCVCOGMSODI-LBPRGKRZSA-N	379.235	3.395	30	50	GGEA	
N#Cc1cccc(C(=O)N2CCC[C@]23CCCN(CCc2ccccc2)C3=O)c1	2356152083	QDHLZBFIHQFKMB-DEOSSOPVSA-N	387.483	3.398	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1	4986725	KCDPBNLUCYPWGH-RDJZCZTQSA-N	391.423	3.428	30	50	GGEA	
N#CCOc1ccc(CNC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)cc1	285176816	CXHWBQYKHMLCDP-UHFFFAOYSA-N	392.434	3.133	30	50	GGEA	
COc1ccc(OC)c([C@@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c1	245328631	VSCITAHLSFHBFU-ZCLUNYJNSA-N	392.415	3.213	30	50	GGEA	
Cc1ccc(C#N)c(N[C@@H]2CCO[C@H]2C2CCN(C(=O)c3ccccc3)CC2)n1	888103669	RXPODFCNZFLFRJ-RTWAWAEBSA-N	390.487	3.384	30	50	GGEA	
C=CCC(O)(CC=C)[C@@H](C)NC(=O)[C@@H]1CC(Cc2cccc(Cl)c2)=NO1	11997025	NBAALZIAINMWFC-KDOFPFPSSA-N	376.884	3.415	30	50	GGEA	
CC[C@H](Sc1nc(C)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2	18094193	ZWEWXSYMOXEWEX-ZDUSSCGKSA-N	388.518	3.400	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	19880440	PCVYLFARFFMHOP-SFHVURJKSA-N	384.863	3.480	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCO[C@H]2c2ccnn2Cc2ccccc2)N=N1	2325891396	DEVREMKKZZIPSN-UYAOXDASSA-N	391.475	3.091	30	50	GGEA	
CCCN(C)[C@@H]1c2ccccc2C2(CCN(c3ccc(C#N)cn3)CC2)[C@H]1O	20864610	GMINBBCJPHKZTF-YADHBBJMSA-N	376.504	3.249	30	50	GGEA	
CN(C)Cc1ccc([C@H]2CCCN2C(=O)c2ccc(C#CC(C)(C)O)o2)cc1	1506399732	PZMZYBDVVVVWLK-HXUWFJFHSA-N	380.488	3.441	30	50	GGEA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1	100530108	NUFOTTDVOQMOLQ-YZHLZIKSSA-N	391.383	3.304	30	50	GGEA	
CCn1c([C@H]2OCC[C@H]2c2ccccc2)nn(Cc2ccc(F)cc2C#N)c1=O	328650201	VKASSVDUCKHZKJ-PMACEKPBSA-N	392.434	3.369	30	50	GGEA	
CN1CCC(OCCCNC(=O)c2cccc(-c3cccc(C#N)c3)c2)CC1	426669127	OMACCKKKPYOISA-UHFFFAOYSA-N	377.488	3.456	30	50	GGEA	
C=CCN(C(=O)Nc1ccccc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	100166948	APEVFNQFRMNSSB-GOSISDBHSA-N	379.416	3.047	30	50	GGEA	
COc1ccccc1NC(=O)C[C@@H]1SC(=Nc2cccc(F)c2F)NC1=O	754675799	RLLMERZLUHIBCS-AWEZNQCLSA-N	391.399	3.221	30	50	GGEA	
N#CC(CCN1CCO[C@H]2C[C@H](CO)C[C@@H]21)(c1ccccc1)c1ccccc1	1857714115	RSSUQKSOYPMDOC-OIBXWCBGSA-N	376.500	3.358	30	50	GGEA	
C#CCCC1(CCC(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)N=N1	2325892357	KTSBOIQZTZZTGZ-UHFFFAOYSA-N	375.432	3.306	30	50	GGEA	
C#CCCOc1cc(-c2ccc(C)s2)cc2c1OCCN(C(=O)COC)C2	12041727	UWJFLNQTUOOZAB-UHFFFAOYSA-N	385.485	3.493	30	50	GGEA	
CCOc1c(Br)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC	4614456	JUOJBNSPGXXVAB-JYRVWZFOSA-N	392.253	3.372	30	50	GGEA	
COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1nc(C2CC2)ncc1C#N	2325796141	VUJWWAPQGZVGMB-QGZVFWFLSA-N	377.448	3.150	30	50	GGEA	
C=C[C@](C)(O)CCC[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(CC)cc2)CC1	2325806726	CTNADGANWGLNMP-JPYJTQIMSA-N	386.536	3.277	30	50	GGEA	
N#CCC1(CS(=O)(=O)N2CCC[C@H]2Cc2cccc(Br)c2)CC1	2325752556	AODCRULSDJGQPC-INIZCTEOSA-N	397.338	3.480	30	50	GGEA	
C=CCN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(C)(=O)=O	3017195	KWIXUYIWWWWEGV-UHFFFAOYSA-N	378.881	3.222	30	50	GGEA	
N#Cc1ccc(-n2nc([C@H]3CCOC3)nc2CCc2n[nH]c3c2CCCC3)cc1	96137652	RRNUNLLOLDLWCL-INIZCTEOSA-N	388.475	3.030	30	50	GGEA	
CC/N=C(/O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2cncnc2)C1	328605199	MJBOTESIVVQSOU-SFHVURJKSA-N	390.491	3.366	30	50	GGEA	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1	2967250	OCUOPGYEWAAIOL-CQSZACIVSA-N	399.453	3.391	30	50	GGEA	
C=CCc1cc([C@@H]2CC(=O)NCc3nc4ccccn4c32)cc(OCC)c1O	65454792	FIEOTXVFVRSSKJ-INIZCTEOSA-N	377.444	3.319	30	50	GGEA	
CCOc1ccc(NC(=O)N2CCCC[C@@H]2CCN2CCOCC2)cc1C#N	96150346	BMIFFGBAIQEERC-LJQANCHMSA-N	386.496	3.066	30	50	GGEA	
C#CCCC1(CCC(=O)NCc2cc(Cl)cc(S(=O)(=O)CC)c2)N=N1	1875381618	BGQZTSPVRUSSIW-UHFFFAOYSA-N	381.885	3.106	30	50	GGEA	
O/C(=N/[C@@H]1CCO[C@]2(CCOC2)C1)C1(OCc2ccccc2)CCOCC1	329131000	XLXAVTDUYLTKHX-UYAOXDASSA-N	375.465	3.047	30	50	GGEA	
CCc1ccc(N2CCN(c3cnc(C#N)cc3C(=O)OC)CC2)cc1Cl	1875357603	NFGXUJQFSPPVCE-UHFFFAOYSA-N	384.867	3.282	30	50	GGEA	
Cn1cc(CN2C[C@@H](F)C[C@H]2C/N=C(/O)[C@@H]2C[C@]23CCOc2ccccc23)cn1	329959031	QYNPZCPHAKDGJO-SXKCCIOGSA-N	398.482	3.029	30	50	GGEA	
N#Cc1cc(C#N)c(=N)[nH]c1S[C@@H]1CCN([C@H]2CCCc3ccccc32)C1=O	367400075	SHRZMPWSVCRZTG-ZWKOTPCHSA-N	389.484	3.008	30	50	GGEA	
C=CCNC(=O)c1cccc(-c2noc([C@@H](C)Cc3c(C)nn(C)c3C)n2)c1	273904665	QIYQGQMUBOGLNN-ZDUSSCGKSA-N	379.464	3.349	30	50	GGEA	
CC(C)(C)c1nn(CC(=O)N2CCC[C@H](C(F)(F)F)C2)c(O)c1CCC#N	193674546	VANQMAZIBZYZRH-LBPRGKRZSA-N	386.418	3.143	30	50	GGEA	
N#Cc1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1	4741545	CKFMBRQYFSTDGZ-UHFFFAOYSA-N	387.424	3.323	30	50	GGEA	
Cc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)nn1C1CCCCC1	289893691	RWZSQGQSURKPDS-UHFFFAOYSA-N	393.495	3.318	30	50	GGEA	
CN(C)CCN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2ccccc2C#N)cc1	426387881	OKEWFVZWHFMORP-NRFANRHFSA-N	377.488	3.408	30	50	GGEA	
COc1cccc(C(=O)ON=C2C[C@H](NC(=O)C(F)(F)F)c3ccsc32)c1	252427631	AKWPZSQPRJNJRY-LBPRGKRZSA-N	398.362	3.441	30	50	GGEA	
C[C@@H]1Oc2ccc(C3=NN/C(=N/Cc4ccc(F)cc4)SC3)cc2NC1=O	728061901	DQHBRDHVZFRKOW-NSHDSACASA-N	384.436	3.142	30	50	GGEA	
N#Cc1ccc(Br)c(CN2CCOC[C@@H]2[C@@H]2CCCC[C@H]2O)c1	408046499	WXAAAMLKGBSOEG-CGTJXYLNSA-N	379.298	3.073	30	50	GGEA	
CCOC(=O)[C@@H]1[C@@H](B2OC(C)(C)C(C)(C)O2)[C@H]1C1CN(C(=O)OC(C)(C)C)C1	1857786530	RDDVRAXWGIVFKC-KKUMJFAQSA-N	395.305	3.125	30	50	GGEA	
Cc1coc(C(=O)N[C@H]2CCC[C@H](NC(=O)CNc3ccc(C#N)cc3)CC2)c1	2325879594	AGTBDZVABUOPDQ-OALUTQOASA-N	394.475	3.119	30	50	GGEA	
CC1(C)OB([C@@H]2CCN(C(=O)N[C@H](C3CCOCC3)C3CC3)C2)OC1(C)C	1776007518	JDOFALLUGNOPHP-SJORKVTESA-N	378.322	3.069	30	50	GGEA	
CC(=O)N(Cc1cncnc1)[C@@H]1CCCN(/C(O)=N/[C@H]2CC[C@H](C)CC2)CC1	328633785	MHLDRYILPIRFSV-NSISKUIASA-N	387.528	3.172	30	50	GGEA	
C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc(C)cc2c1=O	784844	NOYGLEAFUQHLLO-UHFFFAOYSA-N	385.514	3.361	30	50	GGEA	
C=CCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21	1161701	DWUMZRYOWGJEGZ-IBGZPJMESA-N	386.245	3.442	30	50	GGEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(F)cc3)S2)cc1OC	1220127	VZACPFBEEJZGQD-LASGFXPTSA-N	387.436	3.007	30	50	GGEA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1	4282912	AGSYMPJJGZDLEN-LPYMAVHISA-N	379.489	3.495	30	50	GGEA	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(F)cc2)cc(OC)c1OC	5795077	MGQZHWWPKJJFBJ-KEBDBYFISA-N	388.424	3.281	30	50	GGEA	
CCn1nccc1[C@H]1C(C(=O)c2cccs2)=C(C(F)(F)F)Nc2ncnn21	20606476	MDPAQGCLYGMUCH-LBPRGKRZSA-N	394.382	3.270	30	50	GGEA	
CCn1c(Cn2ccnc2C)nnc1C1CCN(Cc2cccc(C#N)c2)CC1	96137828	XOCRVWDKILXSNE-UHFFFAOYSA-N	389.507	3.103	30	50	GGEA	
CC(C)n1cnnc1[C@H]1CCCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1	118860974	RFDBSZAKMFARCX-HNNXBMFYSA-N	386.887	3.202	30	50	GGEA	
CC(C)(C)c1nn(CC(=O)N2CCC[C@@H](C(F)(F)F)C2)c(O)c1CCC#N	193674561	VANQMAZIBZYZRH-GFCCVEGCSA-N	386.418	3.143	30	50	GGEA	
N#Cc1ccc(CS(=O)(=O)NCc2cc(O)ccc2C(F)(F)F)c(F)c1	2325874418	MAUPCCGAKKWOEB-UHFFFAOYSA-N	388.342	3.041	30	50	GGEA	
C=CCc1cc(OC)ccc1OCCOCCn1cnc2ccccc2c1=O	3003693	XKUJZBUGLSKICQ-UHFFFAOYSA-N	380.444	3.229	30	50	GGEA	
CCC#CCN1C[C@H]2CN(Cc3cccnc3N)C[C@@]2(CCc2ccccc2)C1	1772812668	NRMKEDBFTFMMMB-UKILVPOCSA-N	388.559	3.444	30	50	GGEA	
C=CCCC(=O)N1CCC(N2CCC[C@H](C(=O)NCCc3ccccc3)C2)CC1	15074886	IQCDCMJUMARJCN-NRFANRHFSA-N	397.563	3.015	30	50	GGEA	
C=CCn1nc(C)c(C(=O)N2CCc3c(-c4ccccc4)nn(C)c3CC2)c1C	1857667850	VWUXPBIJFDAPKL-UHFFFAOYSA-N	389.503	3.327	30	50	GGEA	
C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCOC)C2=O)cc1OC	2986583	OUJXWNUAMNXHPL-UVTDQMKNSA-N	397.905	3.208	30	50	GGEA	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccccc2F)cc1	4820136	DLPMELIZSACKRM-LJQANCHMSA-N	399.418	3.449	30	50	GGEA	
Cc1noc(C)c1CN1CC2(CCN(Cc3cccc(C#N)c3)CC2)CC1=O	91621446	PCOVBLKJGIGJBT-UHFFFAOYSA-N	378.476	3.178	30	50	GGEA	
C=CCn1c(SC[C@H]2CCCCNC2=O)nc2sc(C)c(C)c2c1=O	1875315397	SRMXQZJQUREYOG-CYBMUJFWSA-N	377.535	3.269	30	50	GGEA	
CO[C@@H]1COC[C@@H]1NC(=O)c1ccc(-c2nc3ccccc3c(C)c2C#N)cc1	2356169826	IFBAVZKIPGXVJQ-LEWJYISDSA-N	387.439	3.226	30	50	GGEA	
C[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)c2C#N)C1	947413	HKMPRWLFHPGLCQ-VXGBXAGGSA-N	393.468	3.368	30	50	GGEA	
C=C(C)CN(CC)C(=O)C1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1	4662551	NJIRFQUTWKLOJZ-UHFFFAOYSA-N	390.524	3.349	30	50	GGEA	
COc1cc(/C=N\N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1OC	32619378	GVKHYHCKHXZCBK-HAHDFKILSA-N	383.492	3.173	30	50	GGEA	
CN(CCOc1cccc(C#N)c1)S(=O)(=O)c1csc(-c2ccccc2)n1	1875257600	LBKXFKREVOXZPE-UHFFFAOYSA-N	399.497	3.381	30	50	GGEA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	1192730	GASBZWACXWADIK-UHFFFAOYSA-N	397.796	3.166	30	50	GGEA	
C=CCOc1cccc(CN2C[C@@H]3[C@H](CNC(=O)C(C)C)[C@H]4CC[C@]3(C2)O4)c1	1857716552	AOPWDUKBMBZZJV-ZZLPTCMGSA-N	384.520	3.003	30	50	GGEA	
N#Cc1cc(NC(=O)c2cc(CC3CCNCC3)on2)cc(-c2ccncc2)c1	2325858239	FCNHBRNHRDIFGU-UHFFFAOYSA-N	387.443	3.403	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccnc1	6726846	USODKVJFNCQLLY-UHFFFAOYSA-N	382.474	3.190	30	50	GGEA	
C=CCn1c(COc2ccc(F)cc2Cl)nnc1SCC(=O)NC1CC1	17081190	NRJZZSNGWINRPH-UHFFFAOYSA-N	396.875	3.206	30	50	GGEA	
COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OC)cc2)cc1	20606232	VSVARFGRPPDESP-IBGZPJMESA-N	379.412	3.445	30	50	GGEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@@]21C	257357247	MVSNUOQYIMBCLK-LEWMOIJNSA-N	390.520	3.412	30	50	GGEA	
CN(C)c1cccc(CCC(=O)N2CCC[C@H]2CNc2ccc(C#N)nc2)c1	1875349977	VSJMWWBMXSSZRW-NRFANRHFSA-N	377.492	3.055	30	50	GGEA	
C=CCN(CC=C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O	14879660	RPDYDWPFYORXNJ-HSZRJFAPSA-N	398.478	3.356	30	50	GGEA	
C=CCn1c(S)nc2cc(C(=O)N[C@@H]3C[C@H]4C[C@H]3[C@@H]3CCC[C@H]43)ccc2c1=O	253420829	UZQJBVYHSFAHQP-PVYRDQNTSA-N	395.528	3.426	30	50	GGEA	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2OCC(=O)O)c1	731787	LPTXKQBEOZJGJO-RGVLZGJSSA-N	398.444	3.352	30	50	GGEA	
COc1ccc([C@H]2/C(=C(\C)O)C(=O)C(=O)N2CCc2ccccc2)cc1OC	1772492294	SPZWZPDSWFKYBY-STIKNRRDSA-N	381.428	3.231	30	50	GGEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(F)c(F)c3)CC2)C1=O	12156230	ZIGJRAWHHAOJCC-OAQYLSRUSA-N	391.462	3.454	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	13161738	YVBSJJMPXCJKEJ-GOSISDBHSA-N	396.399	3.128	30	50	GGEA	
CCOC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])cc1	994471	DGTOOUAIRFQOHL-OAHLLOKOSA-N	386.404	3.025	30	50	GGEA	
Cc1ccccc1/C(N)=N/OC(=O)c1ccc(I)cc1	4685143	CKVZLBDGSMHXNZ-UHFFFAOYSA-N	380.185	3.077	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@@H]1CCCN(C(=O)CCn2nc(C)cc2C)C1	1857717193	NFQZUUWKYWQDBH-LJQANCHMSA-N	396.491	3.088	30	50	GGEA	
N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2	854046	SJQZJGBNMVTESZ-UHFFFAOYSA-N	379.441	3.123	30	50	GGEA	
C=CCNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1	2824601	XKEYSSVHHFTJAQ-UHFFFAOYSA-N	378.881	3.222	30	50	GGEA	
C=CCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1	2995211	HXMGNGWTBQVIFS-UHFFFAOYSA-N	392.908	3.142	30	50	GGEA	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(Cl)c1	6267770	CQBBTQHSWBHJEQ-UHFFFAOYSA-N	380.853	3.065	30	50	GGEA	
CNC(=O)c1ccc([C@@H]2CCCCN2C/C(O)=N/C2(C#N)CCCCC2)n1C	328624498	CKNIGYXYGZELGA-KRWDZBQOSA-N	385.512	3.095	30	50	GGEA	
Cc1ccc(CN2CCOCC2)cc1N=C(O)c1coc(C2CCOCC2)n1	328764626	AHPGHFQIXBMKOD-UHFFFAOYSA-N	385.464	3.346	30	50	GGEA	
Cc1nc(N(C)CC2CCN(Cc3ccccc3)CC2)c(C#N)cc1C(=O)O	1529105170	XLXSRUVBGOQSIQ-UHFFFAOYSA-N	378.476	3.308	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4ccc5c(c4)NC(=O)CC5)C[C@H]2C3)OC1(C)C	1875368309	IBFBGUQTZOKEKC-ZHRRBRCNSA-N	396.296	3.270	30	50	GGEA	
Cc1noc(C)c1CN1CC2(CCN(Cc3ccccc3C#N)CC2)CC1=O	95356073	UHJCSXQYZFQHTL-UHFFFAOYSA-N	378.476	3.178	30	50	GGEA	
Cc1ccccc1[C@@H](C)CC(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O	192120498	WBSDNFQURFAMCE-LAUBAEHRSA-N	375.472	3.278	30	50	GGEA	
C[C@](O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1	116670521	OKFYOOFXVBCIIP-IBGZPJMESA-N	397.891	3.122	30	50	GGEA	
N#Cc1ccc(S(=O)(=O)NC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)cc1Cl	850826138	DUZBHDSBWGXGLM-VXGBXAGGSA-N	394.802	3.385	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccccc2)cc1	846402	VCVJTMAUNRFBTN-IBGZPJMESA-N	379.412	3.438	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1	5045116	BIQCSPSKZSPBKE-INIZCTEOSA-N	375.808	3.466	30	50	GGEA	
C=C(C)COc1ccc(NC(=O)N2CCC(C(=O)N[C@H](C)COC)CC2)cc1	299797443	AOXGCWVFIMGVKK-MRXNPFEDSA-N	389.496	3.037	30	50	GGEA	
C=CCc1cc(CNCCCN2CCC[C@H](CO)C2)cc(OCC)c1OC	952974590	BWKHXHYSZPZKOV-SFHVURJKSA-N	376.541	3.006	30	50	GGEA	
C#C[C@H]1CC[C@H](NC(=O)N2CCN(c3ncnc4sc(C)cc34)CC2)CC1	2325828224	BGXRLZCTANJQJF-WKILWMFISA-N	383.521	3.023	30	50	GGEA	
CN(C)C(=O)N1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1	1141317	NBCPIOWHSJPEJQ-UHFFFAOYSA-N	394.500	3.149	30	50	GGEA	
COc1cc(C#N)ccc1CN(C)C[C@H]1CCc2nc(C(F)(F)F)cn2C1	328654950	XWLFQZJLDDPVPR-CQSZACIVSA-N	378.398	3.477	30	50	GGEA	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c1	100182660	YWXAEKYBZLFIKF-GOWCMNBUSA-N	390.395	3.176	30	50	GGEA	
CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	20028818	ODTDCIUSBOZBIQ-NRFANRHFSA-N	394.471	3.396	30	50	GGEA	
COC(=O)[C@H](/C=N/OCc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1	5209734	CZJGRBUVNJRWNB-CTJICSLTSA-N	395.242	3.467	30	50	GGEA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	253497559	HPAKILCZTKWIFK-RBNCMVKRSA-N	388.504	3.382	30	50	GGEA	biogenic
COc1nc(C)c(-c2cccc(C(=O)N(C)C3CCOCC3)c2)c(C)c1C#N	534664762	OJFBWQSECYRDSP-UHFFFAOYSA-N	379.460	3.497	30	50	GGEA	
C=CCC(=O)N1[C@H]2CCC[C@H]1CN(C(=O)c1nc(O)c3ccccc3c1C)CC2	2325878153	GMBUREXIZOYGIU-IRXDYDNUSA-N	393.487	3.421	30	50	GGEA	
Cc1ccc(C(=O)O/N=C(\N)c2ccc(I)cc2)c(C)c1	4833877	HGHICFFSGLVFGF-UHFFFAOYSA-N	394.212	3.385	30	50	GGEA	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC#N	20026879	GCFWCLNMMDXQTD-UHFFFAOYSA-N	378.428	3.299	30	50	GGEA	
CCCCc1ccc(N/N=C(\C(C)=O)C(=O)Nc2ccc(C(N)=O)cc2)cc1	2894177	WWRAVLLOGANGKV-NCELDCMTSA-N	380.448	3.124	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2cccc([N+](=O)[O-])c2)cc1	6876103	JLRBUWSLXWNUPS-WOJGMQOQSA-N	384.421	3.118	30	50	GGEA	
C=CCc1cc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cc(OC)c1O	71419480	MZSDACVCAHVGKX-UHFFFAOYSA-N	375.432	3.354	30	50	GGEA	
C=CCS(=O)(=O)N1CCC[C@](Cc2cccc(Cl)c2)(C(=O)OCC)C1	14973196	TXOTZWQCJSXLLW-GOSISDBHSA-N	385.913	3.044	30	50	GGEA	
C=CCc1cccc(CNc2nc3ccccc3n2CCN2CCOCC2)c1O	814087	MPMCDQWHFDJOKI-UHFFFAOYSA-N	392.503	3.415	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccco1	5102130	LBLJDAFBSZETEX-QLPFJNHISA-N	384.461	3.237	30	50	GGEA	
N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12	245311045	LXEWNQWGJYWELY-HCXYKTFWSA-N	375.815	3.379	30	50	GGEA	
CC/N=C(/O)C[C@@H]1CCCCN1C(=O)CCC(=O)c1ccc(OC)c(OC)c1	328592359	CRDDSEXDYWXQMD-INIZCTEOSA-N	390.480	3.414	30	50	GGEA	
N#Cc1ccc(N2CCC[C@@H](N3CCC[C@H]3c3nc4c([nH]3)CCCC4)C2=O)cc1	329014933	JRFPEGRFSTVSEK-LEWJYISDSA-N	389.503	3.493	30	50	GGEA	
Cc1ccc(OCC(=O)O/N=C(\N)Cc2cccs2)c(Br)c1	4723219	GMVPUFPJJUZMFX-UHFFFAOYSA-N	383.267	3.256	30	50	GGEA	
CC1(C)OB(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)OC1(C)C	405172495	WJQLLOFZUMDPEJ-UHFFFAOYSA-N	393.701	3.440	30	50	GGEA	
C=CCc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c(OC)c1	2977507	XZFCGNQJCGTXNQ-ZVHZXABRSA-N	378.432	3.355	30	50	GGEA	
COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1	217987876	TZTJXVQKSSAGDI-FQEVSTJZSA-N	376.460	3.481	30	50	GGEA	biogenic
CN(CCN(C)N=Cc1ccc(N(C)C)cc1)N=Cc1ccc(N(C)C)cc1	254794081	AXMSBPGDLMGFGN-UHFFFAOYSA-N	380.540	3.050	30	50	GGEA	
COc1cccc(-n2cc([C@H](C)NC(=O)c3ccc(C#CC(C)(C)O)o3)cn2)c1	952966039	TZTBJQLZZVODHH-HNNXBMFYSA-N	393.443	3.087	30	50	GGEA	
CC(=O)Nc1cccc(F)c1C(=O)N1CC[C@@H](B2OC(C)(C)C(C)(C)O2)C1	1776007826	YOBMMUWDTQITIM-CYBMUJFWSA-N	376.237	3.092	30	50	GGEA	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	12406138	XMEFFDOBQFGVAR-GOSISDBHSA-N	380.444	3.413	30	50	GGEA	
C#CC(C)(C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1	2836464	HLPQUJMUJYBYHB-UHFFFAOYSA-N	390.892	3.063	30	50	GGEA	
COc1cc(/N=C(\S)N2CCN(c3ccccn3)CC2)c(OC)cc1Cl	8682323	KFJHALALJZAHHY-UHFFFAOYSA-N	392.912	3.492	30	50	GGEA	
Cn1cc(CCCNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)cn1	367720897	NBVYNKFNHSSYSG-UHFFFAOYSA-N	399.926	3.301	30	50	GGEA	
CCC(=O)N1CSC[C@@H]1/C(O)=N/[C@@]1(Cc2ccc(Cl)cc2)CCOC1	328652688	BWJPLACIUWPODX-CRAIPNDOSA-N	382.913	3.310	30	50	GGEA	
C=CCN(C(=O)Nc1ccccc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	1442452	APEVFNQFRMNSSB-SFHVURJKSA-N	379.416	3.047	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)N=N1	2325891684	VVNVNZPTNYPYOU-HXUWFJFHSA-N	386.455	3.466	30	50	GGEA	
C#CCCC1(CCC(=O)NCc2cccc(NC(=O)c3ccncc3)c2)N=N1	2325892134	AQNHUWRZBJKCMV-UHFFFAOYSA-N	375.432	3.306	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H](C)c2cc(F)ccc2N2CCC(O)CC2)N=N1	2325892277	HLOBQJJVWWFYRO-HNNXBMFYSA-N	386.471	3.320	30	50	GGEA	
C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2cncn2CCOC)cn1	65417269	WRBLYIDREIOKIB-UHFFFAOYSA-N	388.475	3.491	30	50	GGEA	
CCO[C@H](C)c1nc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)cs1	1875259945	FMGVWCBCAUKXNC-CYBMUJFWSA-N	388.468	3.214	30	50	GGEA	
N#Cc1cc2c(nc1SCC(=O)Nc1ccc3c(c1)OCCO3)CCCC2	170620762	RNRAPXCKXMKFAN-UHFFFAOYSA-N	381.457	3.334	30	50	GGEA	
N#Cc1c(O)nc(SCc2cccc(-c3nn[nH]n3)c2)nc1-c1cccs1	1623300331	VCDQAPTULMMFKX-UHFFFAOYSA-N	393.457	3.255	30	50	GGEA	
Cc1cc(CCNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)nn1C	830621736	MURNHWPPKDTXST-UHFFFAOYSA-N	399.926	3.219	30	50	GGEA	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	2853423	ILJKMXGNTFSGPQ-CQSZACIVSA-N	397.862	3.247	30	50	GGEA	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3F)c2C)C(=O)NC1=S	1174946	WVBCAQQVBDWYGX-RVDMUPIBSA-N	383.448	3.046	30	50	GGEA	
CN(CCn1cc(Br)cn1)C(=O)c1ccccc1SCC#N	752936135	YGMNAPSUOGSYPE-UHFFFAOYSA-N	379.283	3.033	30	50	GGEA	
C=CCCC(=O)N(CCN(C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1	12300584	DXQIYTNAPIDGBW-LJQANCHMSA-N	375.532	3.394	30	50	GGEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1	19939094	OYFWGOIDQWOLAW-GOSISDBHSA-N	384.863	3.480	30	50	GGEA	
C=C(C)Cn1nc(CC)nc1[C@H]1OCC(=O)N(C2CC2)[C@@H]1c1ccc(OC)cc1	2100541251	XVASDKZQGSREEC-RTWAWAEBSA-N	396.491	3.229	30	50	GGEA	
O=C(NC[C@@H]1CC[C@H](c2n[nH]c(C3CC3)n2)O1)c1ccccc1C#CC1CC1	2325798204	VLKSBPLNGPRIQU-PKOBYXMFSA-N	376.460	3.094	30	50	GGEA	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc3c4c(cccc24)CC3)c2ccccc21	915187	NRMJBKPTYXCGAE-RUZDIDTESA-N	381.431	3.379	30	50	GGEA	
COc1ccc(/C=C2/SC(=Nn3cnnc3)N(c3ccccc3)C2=O)cc1	252428217	UUESAUCHRVNZLY-CDLNYGKDSA-N	377.429	3.227	30	50	GGEA	
COc1nc(N/N=C/c2cccc(Br)c2)nc(N2CCCCC2)n1	5049931	WTOATUWOXGHXFP-WOJGMQOQSA-N	391.273	3.079	30	50	GGEA	
CC(=O)N(Cc1cncnc1)[C@@H]1CCCN([C@H](C)c2ccc(C#N)cc2)CC1	328631301	KGVLYEKBFHAYIB-VGOFRKELSA-N	377.492	3.312	30	50	GGEA	
COc1ccccc1[C@H](NC(=O)[C@H]1C[C@H]1c1ccc(C#N)cc1)c1nccn1C	1875253370	FAJRIVJEPJWGOW-ZJOUEHCJSA-N	386.455	3.310	30	50	GGEA	
COc1ccc(-n2c(=O)c(/N=C(\C)c3ccccc3)c(C)n2C)c(O)c1OC	5677540	JSLARKJTHGHMIX-LPYMAVHISA-N	381.432	3.348	30	50	GGEA	
C=CCN(CC=C)C(=O)c1cccc(OC2CCN(C3CCN(C)CC3)CC2)c1	11662078	KXPVAXQLOKPVMC-UHFFFAOYSA-N	397.563	3.438	30	50	GGEA	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(F)cc2)cc1	4936692	KYDQNKXNKLLMQN-GOSISDBHSA-N	383.375	3.491	30	50	GGEA	
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3cccc(OC)c3)CC2)C1=O	11815141	QRZBRIVCMWPAPE-JOCHJYFZSA-N	385.508	3.184	30	50	GGEA	
C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC)n1CCc1ccccc1	55283486	APYMZMOQVGFWQA-UHFFFAOYSA-N	375.538	3.317	30	50	GGEA	
N#Cc1cccc(OCC(=O)NCC[C@H](O)c2ccc(Cl)c(Cl)c2)c1	225448093	KMGPWISSEONQAK-KRWDZBQOSA-N	379.243	3.484	30	50	GGEA	
Cc1nc(C#N)c(N2CCC(/C(O)=N/Cc3nnc(C4CC4)n3C3CC3)CC2)o1	330083569	KRLWDLQDROXFOZ-UHFFFAOYSA-N	395.467	3.032	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCN(C3CCCCC3)[C@@H](CCO)C2)cc1	20540798	IVTUZADYGBIAHW-QHCPKHFHSA-N	384.564	3.010	30	50	GGEA	
C[C@H](O)c1ncc(C(=O)N2C[C@@H](C)[C@](C)(C/N=C(/O)OC(C)(C)C)C2)s1	328596459	RGZDETYGODHUNZ-FTLABTOESA-N	383.514	3.024	30	50	GGEA	
Cc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)Nc1ccc(CC#N)cc1	1072343	FIYCBKDMTIGAFG-JTQLQIEISA-N	392.213	3.128	30	50	GGEA	
C[C@@H]1C[C@@H](/N=C(/O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)CN1Cc1ccccc1	329588687	ZBNSUVUNWFNQBO-VYWZJKGBSA-N	383.536	3.237	30	50	GGEA	
COc1ccc(OC)c([C@H]2O[C@@]34CCCC[C@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c1	245328629	VSCITAHLSFHBFU-XWDORNJCSA-N	392.415	3.213	30	50	GGEA	
CCC(=O)N1CSC[C@@H]1/C(O)=N/[C@]1(Cc2ccc(Cl)cc2)CCOC1	328652690	BWJPLACIUWPODX-QAPCUYQASA-N	382.913	3.310	30	50	GGEA	
CN(Cc1cnc2ccc(C#N)cn12)C[C@@H]1CCc2nc(C(F)(F)F)cn2C1	328651757	WAOOYCCCPUIKNL-AWEZNQCLSA-N	388.397	3.116	30	50	GGEA	
C=CCn1cc(CN2CCn3nc(-c4nc5ccccc5n4C)cc3C2)c(C)n1	65371942	QJDZIEQNCSQLEL-UHFFFAOYSA-N	387.491	3.144	30	50	GGEA	
Cc1nnc(CCNC(=O)c2ccc(-c3nc(C)c(C)cc3C#N)cc2)s1	584886989	RWOSWQKDRQQBRU-UHFFFAOYSA-N	377.473	3.370	30	50	GGEA	
Cc1cn2ccc(C(=O)N[C@@H]3CCCC[C@H]3Nc3ncc(C#N)cc3F)cc2n1	1875333539	AMXQRIOXCOCGIN-QZTJIDSGSA-N	392.438	3.202	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)N=N1	2325892309	IOPSHWBKGYCMEI-UHFFFAOYSA-N	375.432	3.306	30	50	GGEA	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)[C@H]1CC[C@@H](SC)C1	229351059	GHYZKCIWDWKHJK-DLBZAZTESA-N	392.569	3.168	30	50	GGEA	
CC[C@@H]1CN(C(=O)c2cc(F)cc(C#N)c2)CCC(=O)N1Cc1ccccc1	71752630	DSJACJJLYKEZFI-HXUWFJFHSA-N	379.435	3.351	30	50	GGEA	
COc1ccc([C@@H](CN/C=C2\C(=O)Oc3ccccc3C2=O)N2CCCC2)cc1	824654552	HLEALEVUPOTGHX-GRTQGXPSSA-N	392.455	3.108	30	50	GGEA	
C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1O	8391756	NIYRCJGMJGMLQW-LLVKDONJSA-N	387.490	3.413	30	50	GGEA	
Cc1ccc(C)c(OCC(=O)NC2CCN(c3ncccc3C#N)CC2)c1C	55099776	CQUFLHMEZYTIEJ-UHFFFAOYSA-N	378.476	3.043	30	50	GGEA	
CCc1nc(C#N)cc(N(C)C[C@@H]2CCCN2C(=O)c2cccc3[nH]ccc23)n1	1875357983	DXHDFRXWVKEKQW-INIZCTEOSA-N	388.475	3.133	30	50	GGEA	
Cc1cc(-n2ccnc2)ccc1C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1	1875365455	YPKQWWIJTKHHOQ-UHFFFAOYSA-N	399.498	3.469	30	50	GGEA	
C=CCNc1ccccc1C(=O)N1CC[C@H](c2ccc3c(c2)OCO3)[C@@H](O)C1	210195548	BLXNPLPSIUYOEJ-APWZRJJASA-N	380.444	3.004	30	50	GGEA	
C[C@H](COc1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C	1857784271	BESWZADKBDWLGG-CQSZACIVSA-N	377.290	3.278	30	50	GGEA	
CC(C)Cc1cc(NC(=O)C2CCN(c3ccc(C#N)cc3F)CC2)n(C)n1	795854282	SXCGXHNFEMCUCT-UHFFFAOYSA-N	383.471	3.484	30	50	GGEA	
C=CCOc1ccccc1CN1CCC[C@H](n2cc(C(=O)N(CC)CC)nn2)C1	11910576	GIQBADQNIHQCGN-IBGZPJMESA-N	397.523	3.162	30	50	GGEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)c1	4987516	MLXGAGAZYATENN-DOTOQJQBSA-N	391.423	3.428	30	50	GGEA	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)c1	4987513	MLXGAGAZYATENN-RDJZCZTQSA-N	391.423	3.428	30	50	GGEA	
CCCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(OC)cc2)cc1	17081520	PSCDLCAUOFPNOO-HMAPJEAMSA-N	398.488	3.350	30	50	GGEA	
C=CCNS(=O)(=O)[C@@H](CC=C)c1ccccc1I	43214726	ODKDTPZSXOOMAM-ZDUSSCGKSA-N	377.247	3.014	30	50	GGEA	
CN1CCC(C#N)(c2nc(-c3cccc(OCc4ccccc4)n3)no2)CC1	2325798777	AFPDMBNPKNJBFX-UHFFFAOYSA-N	375.432	3.198	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(OC)cc2OC)cc1	6876086	PQHDYDDZXJKFNZ-UDWIEESQSA-N	399.476	3.227	30	50	GGEA	
CCOC(=O)c1cc(Br)c(I)cc1C#N	263625081	WOHQVLXEPZSPPR-UHFFFAOYSA-N	379.979	3.102	30	50	GGEA	
Cc1ccc(/C(N)=N/OC(=O)COc2ccc(C)cc2Br)cc1	4682080	AWOHPIUTAGTSAK-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
C=CCNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1	100156952	IJHJXGCQAMOBRI-UHFFFAOYSA-N	394.471	3.051	30	50	GGEA	
C#CCCC1(CCC(=O)NC[C@H]2CCC3(CC(C(=O)OC(C)(C)C)C3)O2)N=N1	2325892708	YEECFFNIDAWUAM-LFDOHDQPSA-N	389.496	3.128	30	50	GGEA	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)ccc1O	6783980	YAFWTQRMJNQLJU-IBGZPJMESA-N	397.427	3.016	30	50	GGEA	
O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	102946279	HTFZCYVKHQJOMT-REZTVBANSA-N	397.250	3.459	30	50	GGEA	
COc1ccccc1C1(C(=O)N[C@@H]2CC[C@H](CNc3ccc(C#N)nc3)C2)CC1	1875340804	STEBPMUIRHTXFF-DLBZAZTESA-N	390.487	3.390	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N(Cc1cocn1)Cc1cocn1	952984514	XATMFFOBXMIOFS-UHFFFAOYSA-N	377.400	3.398	30	50	GGEA	
CCOC(=O)N1CCN(c2oc([C@@H]3C[C@H]3c3ccc(F)cc3)nc2C#N)CC1	1775976413	RGUKVGCBBPREGN-JKSUJKDBSA-N	384.411	3.235	30	50	GGEA	
CC(C)(C)C1=NN(C(=O)CC#N)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1	4810717	VYCIHWBVBONCGS-SNVBAGLBSA-N	377.260	3.056	30	50	GGEA	
Oc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(Br)cc23)cc1	6505929	GOAHVYUUGLUBPQ-QGMBQPNBSA-N	383.209	3.420	30	50	GGEA	
O=C1C(N2CCCCC2)=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21	100633918	ILLFMWGSZDVOBD-QOCHGBHMSA-N	380.469	3.431	30	50	GGEA	
CCn1cc(CN2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CCN3CC2)cc1C#N	72163395	MUMVDUVJJJTRAZ-YTFSRNRJSA-N	376.504	3.147	30	50	GGEA	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(C)o2)C1=O	4949852	WYQHTVPYIWKEMZ-PTNGSMBKSA-N	383.425	3.450	30	50	GGEA	
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c1Cl	1003217	HWGPNYSVJMWIQE-UHFFFAOYSA-N	393.925	3.321	30	50	GGEA	
C=CCn1cccc1C(=O)N1C[C@@H](NC(=O)c2cccs2)[C@H](C(F)(F)F)C1	1775992245	QGUGLQJKDMMSMQ-CHWSQXEVSA-N	397.422	3.169	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC(Oc2ncccn2)CC1	827913537	UYRYNRAHDGFXPZ-UHFFFAOYSA-N	377.444	3.053	30	50	GGEA	
C=CCC(=O)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	11821029	JSECRTZWKVZQCN-GOSISDBHSA-N	381.442	3.395	30	50	GGEA	
N#Cc1cncnc1N1CCC2(CC1)C[C@@H]2c1nnc(-c2cccc(F)c2)o1	2325754564	CZQRGSAVYKLQRD-MRXNPFEDSA-N	376.395	3.311	30	50	GGEA	
C=CCNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1	2958205	KYEKTNFXUUBJJB-UHFFFAOYSA-N	378.881	3.146	30	50	GGEA	
N#Cc1ccccc1CN1C[C@@H]2[C@H](CNC(=O)c3cccs3)[C@H]3CC[C@]2(C1)O3	1857715990	QWZFPZOMGREKEX-JZJXAQOMSA-N	393.512	3.029	30	50	GGEA	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1ccccc1-c1nc2c(c(=O)[nH]1)CNCC2	23505606	GNTJGUGZISIIMZ-SJLPKXTDSA-N	376.504	3.178	30	50	GGEA	
COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1	5445698	JGMPHXXHQBQCOS-OAHLLOKOSA-N	388.217	3.324	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccccc3C(F)(F)F)C2=O)N=N1	2325892574	SDNPCEQWRRTFPN-CQSZACIVSA-N	392.381	3.283	30	50	GGEA	
N#CCNS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Br)c1	410325137	XBPXQXWEWQIYCI-UHFFFAOYSA-N	385.214	3.182	30	50	GGEA	
C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC)n1CCCc1ccccc1	19940152	BURVYYCLRYGKBJ-UHFFFAOYSA-N	387.549	3.484	30	50	GGEA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1	205175307	LQRQDOUSUYVFNB-AOMKIAJQSA-N	385.313	3.494	30	50	GGEA	
N#Cc1c[nH]c2c(C(=O)N[C@@H]3CC4(CCNCC4)Oc4ccccc43)cccc12	2325768817	SKHURQOEDPTPBD-LJQANCHMSA-N	386.455	3.415	30	50	GGEA	
C=C(C)COc1ccc(NC(=O)N2CCC(C(=O)N[C@@H](C)COC)CC2)cc1	299797435	AOXGCWVFIMGVKK-INIZCTEOSA-N	389.496	3.037	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCO[C@H]2c2nccn2-c2ccccc2)N=N1	2325900243	QRVPXCPLQIRFQF-QZTJIDSGSA-N	377.448	3.032	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccncc1	4858497	IWINVCQQUJFNPU-UHFFFAOYSA-N	376.445	3.129	30	50	GGEA	
COc1cc(OC)c(OC)cc1C=Nn1c(S)nnc1-c1ccc(C)cc1	244817182	SVPKELHGQCRBBX-UHFFFAOYSA-N	384.461	3.450	30	50	GGEA	
Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)N1CCCn2nc(C#N)cc2C1	584886942	MZGGBKCPQCDBHM-SFHVURJKSA-N	379.464	3.281	30	50	GGEA	
O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccco1	2364684	WEWZGSVCEIWOMD-UHFFFAOYSA-N	385.357	3.190	30	50	GGEA	
Fc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc2c(c1)OCO2	22339955	RGCNBNAROVPFRA-DNTJNYDQSA-N	393.338	3.070	30	50	GGEA	
COc1cccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)c1	3104896	BUMLQGZHXOSJCC-UHFFFAOYSA-N	385.471	3.443	30	50	GGEA	
CC(C)[C@H](/N=C(/O)N1CCC2(C1)Oc1ccccc1O2)c1nnc2ccccn12	329659129	NYJQDEOCDFKHTN-SFHVURJKSA-N	393.447	3.214	30	50	GGEA	
O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(F)cc1)c1ccccc1	17992914	ATCXQTITLOTIOF-OAHLLOKOSA-N	381.388	3.460	30	50	GGEA	
OCC#Cc1csc(CN[C@@H]2CCCN(c3nc4ccccc4s3)C2)c1	55100234	UGSLMXUYCCSZSH-MRXNPFEDSA-N	383.542	3.460	30	50	GGEA	
C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)Nc2c[nH]nc2-c2ccccc2)cc1	376585273	BJWQGQTWPDFORZ-ZDUSSCGKSA-N	395.444	3.406	30	50	GGEA	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN(CCO)Cc1ccccc1	252695155	VTCCECULTVEOLP-KVOBWYIXSA-N	399.531	3.008	30	50	GGEA	biogenic
Cc1cccc(/C(N)=N/OC(=O)c2cccc(I)c2)c1	4616762	NDEMSLMIHSHYRD-UHFFFAOYSA-N	380.185	3.077	30	50	GGEA	
Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1	8016042	CVNXHEAJJGBSBJ-UHFFFAOYSA-N	376.441	3.348	30	50	GGEA	
C#CCCC1(CCNC(=O)CCCC(=O)Nc2ccc(C(=O)OCC)cc2)N=N1	2325900411	XSKVKSAWNHBEIK-UHFFFAOYSA-N	398.463	3.054	30	50	GGEA	
N#Cc1c(Cl)cccc1S(=O)(=O)NC[C@H](O)c1cccc2ccccc12	1464053394	IUELITDMEDGAIF-SFHVURJKSA-N	386.860	3.377	30	50	GGEA	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccccc3C)S2)cc1OC	12843733	OPZHCNAKVSCTTH-IUOVYFEOSA-N	383.473	3.176	30	50	GGEA	
Cc1nn(C)cc1[C@H]1C(C(=O)c2cccs2)=C(C(F)(F)F)Nc2ncnn21	2806376	HXVVLROIGHEFFP-LBPRGKRZSA-N	394.382	3.096	30	50	GGEA	
C=CCNC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1	4755729	QOYDFXZBABMAED-RVDMUPIBSA-N	375.222	3.115	30	50	GGEA	
COc1cccc(-c2c(C#N)c(N)nc3c2CCCCC3)c1O[C@@H](C)C(=O)O	71714489	UZQWPHOWGSSWDE-LBPRGKRZSA-N	381.432	3.332	30	50	GGEA	
C[C@H]1COCCN1c1ccc(NC(=O)/C=C/c2ccc(OCC#N)cc2)cc1	152149237	GFGDDTIZLCMCCZ-ITHMCKDVSA-N	377.444	3.466	30	50	GGEA	
CC(C)c1csc([C@H](C#N)C(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)n1	253370051	LIWOQQUIMNMINF-XABYNWHXSA-N	392.550	3.169	30	50	GGEA	
CC1(C)CN(S(=O)(=O)CC2(C#N)CC2)[C@@H]1c1nccn1-c1ccc(F)cc1	952892121	BYGMYJBZCVXWRQ-MRXNPFEDSA-N	388.468	3.028	30	50	GGEA	
N#Cc1c[nH]c(C(=O)N2CCC[C@]3(CCc4cnc(-c5ccccc5)nc43)C2)c1	2356159107	MHTCFRXXUWGSNZ-QHCPKHFHSA-N	383.455	3.464	30	50	GGEA	
C=CCn1c(SCC(=O)N2CCCC2)nc2sc3c(c2c1=O)CCCC3	1803376	XKVOMZSGNOYPIU-UHFFFAOYSA-N	389.546	3.237	30	50	GGEA	
CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1	4749452	SLCVXNHMKQIXOI-UHFFFAOYSA-N	380.423	3.008	30	50	GGEA	
C=CCN(Cc1nc(-c2cc(F)ccc2F)oc1C)[C@H]1CCS(=O)(=O)C1	20450195	GVMRSBGEQPKFLN-AWEZNQCLSA-N	382.432	3.103	30	50	GGEA	
Cc1c([C@H](C)NC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)cnn1C	286745308	UNROSEKPZIFHMW-ZDUSSCGKSA-N	385.443	3.053	30	50	GGEA	
C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1	1565507936	MDCMEJRLKZTURI-HOCLYGCPSA-N	381.432	3.453	30	50	GGEA	
CC(C)(C)OC(=O)N1CC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1	220585738	YIXTZLHKLYAMSC-UHFFFAOYSA-N	386.301	3.405	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccco1	2522923	AFUPEZPSHMFNLO-UHFFFAOYSA-N	398.444	3.242	30	50	GGEA	
C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1ccccn1	2654698	LCQLMAPJGKWUQM-OAHLLOKOSA-N	379.489	3.496	30	50	GGEA	
COc1ccc([N+](=O)[O-])cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	4821392	FHIFNEAYNLYVCA-GOSISDBHSA-N	383.429	3.123	30	50	GGEA	
COc1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1	4955162	JBYITAOEQJXMLT-IBGZPJMESA-N	383.400	3.201	30	50	GGEA	
C=CCN1C[C@H](C)N(C(=O)NC(C)(C)c2ccc(OC)c(OC)c2)C[C@@H]1C	1565516272	KGMNOBUDKYWFKW-HOTGVXAUSA-N	375.513	3.229	30	50	GGEA	
COc1cnc(-c2ncccn2)nc1N1CCC([C@@H](C#N)c2ccccc2)CC1	1875321091	UFJLDXZOLIKQRR-SFHVURJKSA-N	386.459	3.466	30	50	GGEA	
C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nnc1-c1ccncc1	5050367	IZEPSEFNOBZOIV-UHFFFAOYSA-N	393.472	3.460	30	50	GGEA	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Br	4916464	PZHVEXQEQSXGOO-JTQLQIEISA-N	380.238	3.077	30	50	GGEA	
Cc1cc(S(=O)(=O)N2CCN(c3cccc(C#N)c3)CC2)ccc1Cl	243296555	LGIHGTGLXOIQMI-UHFFFAOYSA-N	375.881	3.031	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O	784853	NXGWLVCQDDNBLN-UHFFFAOYSA-N	381.457	3.322	30	50	GGEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)c1c(F)cc(OC)cc1F)CC2	91872564	KJTWDMCKRXKJEX-UHFFFAOYSA-N	378.419	3.004	30	50	GGEA	
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C	257357248	MVSNUOQYIMBCLK-NXSJEILUSA-N	390.520	3.412	30	50	GGEA	
Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2cccc(C(F)(F)F)c2)c1C#N	3027915	LSRXUJYKGSBXMB-CIAFOILYSA-N	399.379	3.065	30	50	GGEA	
C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)NC)nn2CCc2ccccc2)C1	14742860	HLWODXNFWNCSTH-IBGZPJMESA-N	378.520	3.017	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1	19794735	HEOZIWLUGOWCQN-UHFFFAOYSA-N	396.487	3.446	30	50	GGEA	
N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	4725381	SESXLFWNQAFDQZ-UHFFFAOYSA-N	384.175	3.144	30	50	GGEA	
CC(C)n1ncc2ccc(N=C(O)N[C@H]3CCCN(C(=O)N4CCCC4)C3)cc21	329414377	CPCRXIHIMWJFSM-SFHVURJKSA-N	398.511	3.433	30	50	GGEA	
CN(CC(=O)Nc1ccccc1)C(=O)C1CCN(c2ccc(C#N)cc2F)CC1	370571731	HVTWTMCKSPWEAK-UHFFFAOYSA-N	394.450	3.011	30	50	GGEA	
C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@@H](C)C3CC3)nc2c1=O	72420950	BAPYGRAANVQNPW-ZDUSSCGKSA-N	380.448	3.087	30	50	GGEA	
C#CCCC1(CCNC(=O)[C@@H]2CCO[C@H]2c2cncc(Br)c2)N=N1	2325891516	LTXKZWPVBOJJDE-CABCVRRESA-N	391.269	3.004	30	50	GGEA	
CN1CCN(C(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C[C@@H]1CCO	426578737	OSCIUUZLQLQXEJ-IBGZPJMESA-N	383.879	3.017	30	50	GGEA	
C=CCCC(=O)N1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1	14950094	RKKPHIIQFINQBX-UHFFFAOYSA-N	397.563	3.015	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1	19880374	GRQJCNQQNDXYEL-GOSISDBHSA-N	383.375	3.269	30	50	GGEA	
C#CCCC1(CCC(=O)N(C)[C@H](C)[C@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892569	RZPBEKQMGKLYKN-UYAOXDASSA-N	382.508	3.090	30	50	GGEA	
C=CCNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1	2961834	FPJZCQIQAWCYCY-UHFFFAOYSA-N	399.299	3.491	30	50	GGEA	
CCOc1ccc(-c2n[nH]c(=S)n2N/N=C/c2ccc(C(=O)O)cc2)cc1	6892529	MVDYSARMXIGAKA-YBFXNURJSA-N	383.433	3.282	30	50	GGEA	
COc1ccc(C[C@@H]2S/C(=N/N=C/c3cn(C)c4ccccc34)NC2=O)cc1	4089934	XMQJXDVKUZNBCM-OZNZCJATSA-N	392.484	3.351	30	50	GGEA	
COc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccc(C)cc1)C2=O	5683641	XSZOFIWLHRWUPK-UHFFFAOYSA-N	397.408	3.073	30	50	GGEA	
C#CCCC1(CCC(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)N=N1	2325891996	VPASZRKMQVTAGT-UHFFFAOYSA-N	398.776	3.373	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccs1	2207450	OVCMFTMMIQJCAE-UHFFFAOYSA-N	399.501	3.022	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2nccs2)nc2sc(C)c(C)c2c1=O	2225251	KSSCIHXZERFNRY-UHFFFAOYSA-N	392.531	3.448	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)cc1	2801357	AFCLNVXHMOAGAN-HXUWFJFHSA-N	381.428	3.309	30	50	GGEA	
C=CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(C)(=O)=O	3017038	GDDWZYNBRIAPDM-UHFFFAOYSA-N	389.433	3.108	30	50	GGEA	
C=CCOc1c(/C=N/n2c(N)nc(C(F)(F)F)cc2=O)ccc2ccccc12	6262055	ZXRODBNKJQKOAE-BHGWPJFGSA-N	388.349	3.445	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(O)c(OC)c2)cc1	6819649	SQPSETRAOXYUPH-NVXWUHKLSA-N	393.439	3.414	30	50	GGEA	
COc1cccc([C@@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)c1OC	137620637	VQALKOBEXPPZEM-ZHFAOOELSA-N	392.415	3.213	30	50	GGEA	
CC[C@H](O[C@H]1CCC[C@H](C)C1)C(=O)NS(=O)(=O)c1cc(C#N)ccc1C	170645806	BIQRTVPQSXTAQV-JQFCIGGWSA-N	378.494	3.046	30	50	GGEA	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCCC2(C)C)c1	170654548	UQBKXWGOVMHFHD-VBUUPXLYSA-N	392.525	3.200	30	50	GGEA	
O=S(=O)(N=C(c1ccc(Cl)cc1)N1CCOCC1)c1ccc(Cl)cc1	1857795367	VZPYFYVTFCSWGR-UHFFFAOYSA-N	399.299	3.461	30	50	GGEA	
CCc1cccc(CC(=O)N2CC[C@@]3(NC(=O)C#CC(C)(C)C)CCC[C@H]23)c1	1775991358	KZEWERHBINFTFH-RDPSFJRHSA-N	380.532	3.481	30	50	GGEA	
C[C@@H](Sc1ccccc1C(=O)NCCSCc1ccccc1C#N)C(N)=O	225748694	KWSYMRNOZKSGPX-CQSZACIVSA-N	399.541	3.187	30	50	GGEA	
COc1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1	1775978107	ZRDDXQKJHKDTRG-SFHVURJKSA-N	394.431	3.300	30	50	GGEA	
COc1cc(C#N)c(Br)cc1OCC(=O)NCCc1ccccc1	2765999	QUYCDVVHKZZPSS-UHFFFAOYSA-N	389.249	3.067	30	50	GGEA	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)c1	4987512	MLXGAGAZYATENN-WBVHZDCISA-N	391.423	3.428	30	50	GGEA	
COc1nc2c(cc1CNc1nc(C)cc(C)c1C#N)C(=O)N(C1CCCC1)C2	71707833	KRHYVTVIICTXFE-UHFFFAOYSA-N	391.475	3.484	30	50	GGEA	
CN(C[C@@H](O)COc1ccccc1CN1CCC(C#N)CC1)C1CCCCC1	95518462	WBWPETZOASWXHD-JOCHJYFZSA-N	385.552	3.426	30	50	GGEA	
CCc1cccc(CC(=O)N2CC[C@@]3(NC(=O)C#CC(C)(C)C)CCC[C@@H]23)c1	1775991360	KZEWERHBINFTFH-YKSBVNFPSA-N	380.532	3.481	30	50	GGEA	
N#Cc1ccc(-n2ccc(=NC(=O)N3CCC(c4ccncc4)CC3)[nH]2)c(F)c1	376456966	AWJMQVZPEDGAHG-UHFFFAOYSA-N	390.422	3.111	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)N3CCC4(CCOCC4)C3)CC2)OC1(C)C	1776000202	OMAUBLGNLDYBDQ-UHFFFAOYSA-N	378.322	3.167	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C)S1)c1ccc(F)cc1	5101251	YSOLAQDNWKKNJV-PDERCVKFSA-N	398.463	3.475	30	50	GGEA	
C=CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1	19893513	GEWDIHZPMUIIFZ-SFQUDFHCSA-N	385.807	3.321	30	50	GGEA	
C#CCCC1(CCC(=O)N(C)[C@@H](C)[C@H]2CN(Cc3ccccc3)CCO2)N=N1	2325892566	RZPBEKQMGKLYKN-AZUAARDMSA-N	382.508	3.090	30	50	GGEA	
O/C(=N/[C@@H]1CCN(c2ccccn2)C1)N1CCCn2c(cc3ccccc32)C1	329570746	UPQQHSNKXUXFTQ-GOSISDBHSA-N	375.476	3.435	30	50	GGEA	
OCC1(C/N=C(/O)Nc2ccc(N3CCCCC3)c3ncccc23)CCOCC1	329930294	ZOGYPKZVLKKWFI-UHFFFAOYSA-N	398.507	3.340	30	50	GGEA	
CC(=O)Nc1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1	4256135	UKYXQTXUNBZSBR-UHFFFAOYSA-N	375.428	3.444	30	50	GGEA	
CCOc1cc(/C=C2\N=C(SC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O	4755101	HQCKSFVJIGPESQ-YHYXMXQVSA-N	382.419	3.252	30	50	GGEA	
Cc1nc(NC(=O)c2ccc(C#N)cc2F)ccc1I	6701277	HHYBQEQKVMJIKH-UHFFFAOYSA-N	381.148	3.258	30	50	GGEA	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1	20057834	MXVXICFKAZCHGN-UHFFFAOYSA-N	377.492	3.364	30	50	GGEA	
Cc1nc(N2CC(C#N)C2)c2c(n1)[C@@]1(CCCN(CCc3ccccc3)C1)CC2	1875246226	BRRKZYNUPUOIEA-DEOSSOPVSA-N	387.531	3.267	30	50	GGEA	
Cc1[nH]c(=O)c(C#N)c(C)c1CCc1nc(C23CC4CC(CC(C4)C2)C3)no1	109486014	ZYTRZOUYTKEDEO-UHFFFAOYSA-N	378.476	3.499	30	50	GGEA	
C[C@@H]1O[C@H](C)Cc2c(C(=O)N3CCC(Oc4ccc(C#N)cc4F)CC3)n[nH]c21	1875395536	ZZLMWCDZYSTJJN-OLZOCXBDSA-N	398.438	3.126	30	50	GGEA	
N#Cc1cncnc1N1CCC2(CC1)C[C@H]2c1nnc(-c2cccc(F)c2)o1	2325754563	CZQRGSAVYKLQRD-INIZCTEOSA-N	376.395	3.311	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1	2800979	JNKXCTRXXDAXMZ-IBGZPJMESA-N	385.460	3.186	30	50	GGEA	
Cc1ccc(/C(N)=N/OC(=O)c2ccccc2I)cc1	5102849	LUZCMXLSNMMZBW-UHFFFAOYSA-N	380.185	3.077	30	50	GGEA	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccs1	19582323	UPMXZKWLZAWDRK-OAHLLOKOSA-N	376.503	3.340	30	50	GGEA	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1	95170309	RJTSCLVFUNJHSD-LJQANCHMSA-N	391.427	3.453	30	50	GGEA	
C[C@@H]1CCc2c(sc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2C#N)C1	2918259	LXEQDYVKCQHRBH-GFCCVEGCSA-N	393.468	3.369	30	50	GGEA	
Cc1cc(OCC(=O)O/N=C(\N)c2ccccc2)cc(C)c1Br	4845415	OOEZBYIWGTXKFS-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1ccc(F)cc1	5981760	JVVLHOSCIAASGN-KEBDBYFISA-N	388.424	3.281	30	50	GGEA	
COc1cc(OC)c(C=Nn2c(S)nnc2-c2ccc(C)cc2)c(OC)c1	244678538	IFMIVHPXBFCFRS-UHFFFAOYSA-N	384.461	3.450	30	50	GGEA	
CC1(C)C[S@](=O)CCN1CCC(=O)Nc1sc2c(c1C#N)CCCCC2	170599842	FJDFFUCWVVYYFG-AREMUKBSSA-N	393.578	3.060	30	50	GGEA	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccc(F)cc1	5016847	WJAPKTHDYIRESG-LTNVFZTJSA-N	384.436	3.139	30	50	GGEA	
COc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3ccc(C#N)nc3)CC2)c1	67872817	AMYOPWRSAYELDF-UHFFFAOYSA-N	387.443	3.372	30	50	GGEA	
CC[C@H](NS(=O)(=O)N(CC)C[C@H](C)C#N)c1ccccc1OC(F)F	252491870	LXYIWPWINQWYOD-OCCSQVGLSA-N	375.441	3.055	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccncc1	20135214	JMRBXDAQDBFHOH-KRWDZBQOSA-N	385.489	3.063	30	50	GGEA	
CCN(CC)C(=O)c1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n(C)n1	20606061	YNUOPWHCOSLQRV-LBPRGKRZSA-N	399.520	3.212	30	50	GGEA	
Cc1nc2ccccn2c1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1	890851771	FRLDKTIXLOSMSL-UHFFFAOYSA-N	391.450	3.186	30	50	GGEA	
CC(C)(O)C#Cc1cccc(C(=O)NC[C@H](c2cccnc2)N2CCCCC2)c1	1506420018	QMUHMOFAEOHYIK-JOCHJYFZSA-N	391.515	3.161	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc(N3CCN(C)CC3)c3ccncc23)N=N1	2325892794	DWQHTFOYDNPWTG-UHFFFAOYSA-N	390.491	3.281	30	50	GGEA	
COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O	20028830	XAWNFUUTCFAZEP-NRFANRHFSA-N	396.487	3.381	30	50	GGEA	
N#CC1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=N)O3	253387498	PGTLFXAZVUYTGB-QGWWYQLQSA-N	377.360	3.104	30	50	GGEA	
COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1OC(C)=O	19210248	KWFFDFLKQDIRQK-HZHRSRAPSA-N	381.476	3.081	30	50	GGEA	
COc1cc(CO)cc(I)c1OCc1ccccc1C#N	1144788	QMIMHCIZCWBSNV-UHFFFAOYSA-N	395.196	3.243	30	50	GGEA	
COCCn1cc([C@H]2OCC[C@@H]2C(O)=Nc2ccc(OCC(C)C)nc2)cn1	328629361	OTOCITLVKDNBLY-PKOBYXMFSA-N	388.468	3.325	30	50	GGEA	
COc1cc(F)c([C@H](C)/N=C(/O)[C@@H]2CCO[C@H]2c2ccnn2C)cc1OC	328618917	FEUXEQLUVBNZER-VNBZBWLYSA-N	377.416	3.372	30	50	GGEA	
N#CC1(CS(=O)(=O)N2CC[C@@H](C(F)(F)F)C3(CCOCC3)C2)CCCC1	333128145	HNSRZRFTOMQISX-CQSZACIVSA-N	394.459	3.081	30	50	GGEA	
CCCCNC(=O)[C@H](C#N)C(=O)[C@H](C)Cc1ccc(F)c(Br)c1	132701556	JOZWGFITHOYPDP-DGCLKSJQSA-N	383.261	3.392	30	50	GGEA	
N#Cc1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	245226824	NDWSIEKUAPQMGA-CFXLFNGBSA-N	383.407	3.205	30	50	GGEA	
N/C(=N\OC(=O)c1cc(Br)ccc1Cl)c1cccc([N+](=O)[O-])c1	5059928	IHLPNZUGTWTWGW-UHFFFAOYSA-N	398.600	3.488	30	50	GGEA	
C#CCCC1(CCC(=O)N(Cc2ccccc2)[C@@H](C)CN2CCOCC2)N=N1	2325892426	NBTULHPVXNOKDV-IBGZPJMESA-N	382.508	3.092	30	50	GGEA	
Cn1nc(C(=O)Nc2sccc2C#N)c(Br)c1C(F)(F)F	2780158	KOVCBEAFELAJHG-UHFFFAOYSA-N	379.161	3.387	30	50	GGEA	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1	4819896	WIISLKCSRVBEPY-SFQUDFHCSA-N	391.339	3.114	30	50	GGEA	
C=CCC1(CC=C)CCCN1C(=O)c1cn(C[C@H]2COc3ccccc3O2)nn1	14959390	YTTOHEVOUJAPAP-KRWDZBQOSA-N	394.475	3.245	30	50	GGEA	
C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(O)cc(O)c1	17076742	ITFSWFQENSTHOH-IUXPMGMMSA-N	375.233	3.107	30	50	GGEA	
C#C[C@H]1CCCN(C(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)C1	848288546	NIJYHXXCVOZOSE-GUYCJALGSA-N	379.287	3.470	30	50	GGEA	
COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)C#CC(C)C)c2C)c1	952894251	MKMGIPWUHBORAK-HXUWFJFHSA-N	381.476	3.057	30	50	GGEA	
CCOC(=O)[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C	1775955493	YUEORGBVEPXKIY-CQSZACIVSA-N	381.278	3.117	30	50	GGEA	
COc1ccc([C@@H]2c3c(C)nc(S)c(C#N)c3C[C@](C)(O)[C@H]2C(C)=O)cc1	1857795493	IJHJALBLSBJYGX-DYXWJJEUSA-N	382.485	3.203	30	50	GGEA	
CC(C)c1cc(C(=O)N2CCOCC2)c(NC(=O)C#Cc2ccccc2)s1	6731257	MPOJTWGASQAJFT-UHFFFAOYSA-N	382.485	3.334	30	50	GGEA	
O=C(O)[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F	100912129	ZGSFCWCJXUBROX-UWTATZPHSA-N	375.065	3.003	30	50	GGEA	
C[C@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	35793636	JNGVJMBLXIUVRD-SFHVURJKSA-N	389.333	3.217	30	50	GGEA	investigational
Cc1ccc(/C(N)=N/OC(=O)c2ccc(I)cc2)cc1	4682052	ARFKZJGGVSRFOJ-UHFFFAOYSA-N	380.185	3.077	30	50	GGEA	
N#Cc1ccc(=O)n(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	253431987	ZHTWSVHXURVLCH-UHFFFAOYSA-N	389.255	3.396	30	50	GGEA	
CN(CC1CCC(/N=C(/O)[C@@H]2C[C@H]3CC[C@H]2O3)CC1)C(=O)[C@@H]1C[C@H]2CC[C@H]1O2	329305574	OUFZFDBRQQPXOE-WPXUEVJUSA-N	390.524	3.095	30	50	GGEA	
Cc1[nH]nc2c1CC[C@H](NC(=O)Nc1ccc(Oc3ccc(C#N)cc3)cn1)C2	2325869178	BLIMRVJOHWFZJB-HNNXBMFYSA-N	388.431	3.456	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@H](Oc3ccc(CN(C)C(C)C)cn3)C2)N=N1	2325892562	RRVKQEXUEUYTDP-IBGZPJMESA-N	397.523	3.257	30	50	GGEA	
CC1(C)OB([C@@]23CCN(C(=O)Cc4cn5cc(F)ccc5n4)C[C@@H]2C3)OC1(C)C	1776002903	LLLGPSJSEYVTDO-LHSJRXKWSA-N	399.275	3.101	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(F)c1)C2	14531630	XGKNDYGXJMPLRG-SFHVURJKSA-N	382.483	3.091	30	50	GGEA	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C=O)[C@]13O[C@@H]3C[C@H]2c1ccc(=O)oc1	5350766	LFLJTMIVTFTLOA-FWFQZZSUSA-N	398.499	3.437	30	50	GGEA	
CC(C)N(CCNC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)C(C)C	230070342	MJHAVTISRMMQFD-WFTGQSOZSA-N	392.584	3.222	30	50	GGEA	biogenic
N#Cc1cc(S(=O)(=O)Nc2c[nH]nc2-c2nccs2)ccc1C(F)(F)F	410333269	QBDDFNFWCUOUII-UHFFFAOYSA-N	399.379	3.224	30	50	GGEA	
CCc1ccc(CCN2CCC[C@H](c3n[nH]cc3/C(O)=N/CCOC)C2)cc1	328607336	VRSPXAMCYWZWEL-IBGZPJMESA-N	384.524	3.345	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CCC(=O)N3CCCC3)C2)cc1	12203462	YJQBNBWWFDCJED-NRFANRHFSA-N	382.548	3.424	30	50	GGEA	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccs1	2520050	VQZJICJIAZZYJR-CPNJWEJPSA-N	386.454	3.280	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1	6812882	AMNJUXKEQSUYKO-IBGZPJMESA-N	399.418	3.367	30	50	GGEA	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]12	225452336	XHBHYMSLBWDFRZ-ZLKDORHNSA-N	378.465	3.352	30	50	GGEA	biogenic,in-vitro
Cc1ccc(C(C)(C)C)cc1S[C@@H]1C/C(=N/NC(N)=S)[C@H]2OC[C@H]1O2	826853466	IWSHBYRABQSLRS-LHLWIZCFSA-N	379.551	3.088	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1)c1ccc(F)cc1	6622472	DUBCBTCHDPNMKB-LJQANCHMSA-N	389.386	3.394	30	50	GGEA	
Cc1noc([C@H](C)N(C)Cc2ccc(C(=O)Nc3ccc(C#N)cn3)cc2)n1	65434767	RZICEXWLVIXFAF-ZDUSSCGKSA-N	376.420	3.090	30	50	GGEA	
CN(C)CCCn1ccnc1[C@H]1CCCN(C(=O)Nc2cccc(C#N)c2)C1	95497413	QQBBRZSZPRWPBC-SFHVURJKSA-N	380.496	3.118	30	50	GGEA	
O=C(C#CC1CC1)N1CC[C@@H]([C@H]2CCCCN2C(=O)CCc2cccs2)C1	1775989543	OTYLMPFMHVZSQR-UYAOXDASSA-N	384.545	3.324	30	50	GGEA	
C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CCCCC2)n1CCOC	15065505	ITOZEHYXJRSNKU-UHFFFAOYSA-N	395.569	3.058	30	50	GGEA	
CCOC(=O)CN1CCC(C#N)(c2ccc(OC)c(OC3CCCC3)c2)CC1	38394023	ZTBIBCNPNQALGN-UHFFFAOYSA-N	386.492	3.437	30	50	GGEA	
CC1(C)OB([C@@H]2CCN(C(=O)NCCOc3cccc(F)c3)C2)OC1(C)C	1776007404	AEZDUDVPWZPNRP-CQSZACIVSA-N	378.253	3.082	30	50	GGEA	
COc1ccccc1C/C(N)=N/OC(=O)COc1cc(C)c(Cl)c(C)c1	4590511	MMAXKZLLHCILII-UHFFFAOYSA-N	376.840	3.402	30	50	GGEA	
CCCCCn1c(N/N=C(\CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	4786248	LQSSGJRDDZEYJY-LFVJCYFKSA-N	396.495	3.230	30	50	GGEA	
CC1(C)OB(c2cc(C(F)(F)C(=O)O)ccc2OC(F)(F)F)OC1(C)C	170004844	FJXCRQJAKURPLD-UHFFFAOYSA-N	382.090	3.061	30	50	GGEA	
C=CCC1(C(=O)NC[C@]2(C)CN(c3ncnc4c3CCCCC4)CCO2)CCC1	1775992899	WAXKZTLKYWJYPR-JOCHJYFZSA-N	398.551	3.203	30	50	GGEA	
C=CCNC(=O)c1c(CCc2ccccc2)n(Cc2ccccn2)c(C)cc1=O	15003604	JFCMTHZPHOSZAD-UHFFFAOYSA-N	387.483	3.301	30	50	GGEA	
O=C(O)C[C@@H]1S/C(=N\N=C/C=C\c2ccccc2)N(c2ccc(O)cc2)C1=O	4278676	UBMDNGZRWUVUFR-BVFAUUTCSA-N	395.440	3.371	30	50	GGEA	
Cc1sc(Br)c(/C(O)=N/C[C@@H]2CCCCS2(=O)=O)c1C	328731327	WXPVPJQXQYFINK-JTQLQIEISA-N	380.329	3.399	30	50	GGEA	
C=CCN(C(=O)c1cc(OC)cc(OC)c1)c1nnc(-c2ccncc2)s1	785020	VATHJHAIAKGJEY-UHFFFAOYSA-N	382.445	3.450	30	50	GGEA	
C#Cc1ccc(CN(Cc2ccncc2)CC2CCN(CCOC)CC2)cc1	15075099	YSQDLNLSSZAPHX-UHFFFAOYSA-N	377.532	3.424	30	50	GGEA	
Brc1ccc(OCCOc2ccccc2)c(/C=N/n2cnnc2)c1	2958594	QCUHWKHFBYJSQY-SRZZPIQSSA-N	387.237	3.381	30	50	GGEA	
Cc1cccc(N2CC[C@H](CNC(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1	1506418424	SNIVRLGOAYTFDT-HXUWFJFHSA-N	376.500	3.374	30	50	GGEA	
O=C(C1=C(NCc2ccccc2)c2ccccc2S(=O)(=O)N1)c1ccccc1	105630178	SICGXFMULGMCAX-UHFFFAOYSA-N	390.464	3.320	30	50	GGEA	
N#Cc1cccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)c1	169753584	OKLBCDHMVYIJTD-IBGZPJMESA-N	389.434	3.486	30	50	GGEA	
COc1nn(C)c2nc(C)c(CC/C(O)=N/CCCn3ccnc3C)c(C)c12	328589600	YLYWOIWLFLDGKO-UHFFFAOYSA-N	384.484	3.078	30	50	GGEA	
N#Cc1cccc(N2CCC[C@H](CNC(=O)c3ccc4ncsc4c3)C2)n1	826791891	DKVNQHXHUMVCPN-CQSZACIVSA-N	377.473	3.209	30	50	GGEA	
C#CCOc1cc(C(=O)Nc2ccc(N3C(=O)CC[C@H]3C)cc2)ccc1OC	952959916	HJKKTPZGOGHQNA-OAHLLOKOSA-N	378.428	3.475	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(Cc2ccc(CC(=O)O)cc2)C1	1875249999	QHIUABRGTYMLDG-FQEVSTJZSA-N	394.471	3.485	30	50	GGEA	
C=CCNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1	2962924	GBJBVAHNXOVDCE-UHFFFAOYSA-N	399.299	3.491	30	50	GGEA	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F	6786338	OTLJHKAPSGCDEU-SFHVURJKSA-N	385.391	3.059	30	50	GGEA	
C=CCN1CC2(CCC1=O)CCN(C(=O)Cc1ccc(O)c(Cl)c1)CC2	91563281	IZTMFVBVKFUYAO-UHFFFAOYSA-N	376.884	3.005	30	50	GGEA	
Cc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(O)=Nc1nnc2n1CCCC2	328605473	NXJHOEYNRJHDDA-KXBFYZLASA-N	392.463	3.474	30	50	GGEA	
CN(C[C@H]1CCN(c2ccccc2)C1)C(=O)c1cccc(C#CC(C)(C)O)c1	1506415854	AYNUTJJXRALKJL-HXUWFJFHSA-N	376.500	3.408	30	50	GGEA	
CN(C)[C@H]1CCCC[C@H]1NC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1	1776007638	QNTQSHRKRHQUMN-SJORKVTESA-N	379.354	3.127	30	50	GGEA	
COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1c1nnc2c(c1C#N)CCCC2	2325802079	GIQWUOOWHKIDAR-IBGZPJMESA-N	391.475	3.152	30	50	GGEA	
COc1cc(O)ccc1-c1cc(-c2[nH]c(C)c(C(=O)O)c2C)nc(N)c1C#N	71749427	SZPBHWVNAOSUIQ-UHFFFAOYSA-N	378.388	3.227	30	50	GGEA	
N#C[C@H](c1ccccc1)[C@H]1CCCN1C(=O)Nc1ccc2c(c1)OCC(=O)N2	377917784	UGMKIYUZSLDSLA-SJLPKXTDSA-N	376.416	3.321	30	50	GGEA	
COCCN(Cc1c[nH]c(C#N)c1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1	95505932	CCHUOAJFIBHHOX-LJQANCHMSA-N	392.547	3.214	30	50	GGEA	
Cc1c(CN2CCC3(CCc4c(O)nc(C5CC5)nc43)CC2)cc(C#N)n1C	2356148273	OHPBZZIFUFNJHM-UHFFFAOYSA-N	377.492	3.058	30	50	GGEA	
CC(C)C1=CC(=NS(=O)(=O)c2ccccc2[N+](=O)[O-])C=C(C(C)C)C1=O	2883563	HTBBJVJZJCDVEF-UHFFFAOYSA-N	376.434	3.472	30	50	GGEA	
O=C(C[C@H]1S/C(=N/N=C/c2cccc(Cl)c2)NC1=O)Nc1ccccc1	4801981	DVCOILJGYNEYTM-PZUDMAOCSA-N	386.864	3.290	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1ccc(F)cc1)C2	14749153	QAOJSNJAKOKICA-LJQANCHMSA-N	396.510	3.481	30	50	GGEA	
CC[C@@]1(C(=O)NCc2cccs2)C[C@@H]2CC[C@H]1N2C(=O)c1cc(C#N)c[nH]1	1857672420	CFVNESCEUIPSHT-JNAXZKDPSA-N	382.489	3.038	30	50	GGEA	
CC(=O)OCC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	118917331	QZHWBQCNOKNTPO-VLBJDTNOSA-N	386.488	3.398	30	50	GGEA	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nccs3)nc21	856935	RIFDSRDHPJVBAH-UHFFFAOYSA-N	382.474	3.353	30	50	GGEA	
COc1ccc(CCN(Cc2ccncc2)C(=O)c2cc(C#N)c[nH]2)cc1OC	952991139	YQAZJKFVCAYRAH-UHFFFAOYSA-N	390.443	3.184	30	50	GGEA	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCCC(C)C)c(OC)c1	4845516	RXKXSIOBHDDYPR-IBGZPJMESA-N	388.464	3.477	30	50	GGEA	
C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccncc1	6725645	WKLZQSMFTGVBPO-UHFFFAOYSA-N	382.474	3.190	30	50	GGEA	
Cc1c(NC(=O)N2CC[C@@H](Oc3ccc(C#N)cn3)C2)cnn1-c1ccccc1	366595527	GVZUKJHWSVIVGR-GOSISDBHSA-N	388.431	3.133	30	50	GGEA	
N#Cc1cc(-c2cccc(C(=O)NC[C@H]3CC(=O)N(C4CC4)C3)c2)ccc1F	426493194	NQWPUQMPSNBDLE-CQSZACIVSA-N	377.419	3.105	30	50	GGEA	
CN(C[C@@H]1CCN(c2ccccc2)C1)C(=O)c1cccc(C#CC(C)(C)O)c1	1506415853	AYNUTJJXRALKJL-FQEVSTJZSA-N	376.500	3.408	30	50	GGEA	
COc1cc(/C=N\N2CCN(c3ccccc3)CC2)cc(Br)c1O	19835493	XKAVAODDDAYQIL-MOSHPQCFSA-N	390.281	3.319	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccccc2CS(=O)(=O)c2ccccc2)N=N1	2325890970	JGUAQTGHYMJGHN-UHFFFAOYSA-N	395.484	3.356	30	50	GGEA	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	20029552	HQCCQAYOUQUWSA-LJQANCHMSA-N	398.459	3.127	30	50	GGEA	
O=C(c1ccco1)N1CCC[C@@H](n2ccnc2-c2cc(C#CCO)cs2)C1	77470808	KMPXUGAOOORMSB-MRXNPFEDSA-N	381.457	3.026	30	50	GGEA	
Cc1cc(C#N)c(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)nc1C	91931382	XCLRODVAHOPSDK-UHFFFAOYSA-N	389.503	3.374	30	50	GGEA	
C=C1[C@H]2CC[C@]3([C@H]1OC(C)=O)[C@H]1C[C@@H]4[C@]5(C)CCC[C@@]4([C@@H](O1)N1CCO[C@@H]15)[C@@H]3C2	137814088	ZPELMDXCJZDIBP-PPOCHXTFSA-N	399.531	3.484	30	50	GGEA	biogenic
COc1ccc2c(c1)/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCC2	5060634	SJUOWSHKCHYNSE-HTXNQAPBSA-N	385.332	3.409	30	50	GGEA	
O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1	6220275	SGSPZRHSSKZDBN-GIDUJCDVSA-N	382.126	3.427	30	50	GGEA	
C=CCN1CCN(C(=O)c2coc(COc3ccc4sc(C)nc4c3)n2)CC1	67774098	LFHMPXUAQZQZKF-UHFFFAOYSA-N	398.488	3.116	30	50	GGEA	
Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2/C(O)=N/[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2	328743208	NIFMQVWXBYTOIG-XGWAPORTSA-N	384.524	3.392	30	50	GGEA	
CC1(C)CN(/C(O)=N/Cc2nnc(C(C)(C)C)s2)C[C@@H](C(F)(F)F)O1	330182036	GZLNKUDUEKPRRX-VIFPVBQESA-N	380.436	3.291	30	50	GGEA	
COc1cccn2ncc(C(=O)N3CC[C@]4(B5OC(C)(C)C(C)(C)O5)C[C@H]4C3)c12	1776003022	RHDDIDUMNJVPOV-QKKBWIMNSA-N	397.284	3.041	30	50	GGEA	
C=CCC(O)(CC=C)[C@H](C)NC(=O)[C@H]1CC(Cc2cccc(Cl)c2)=NO1	11997034	NBAALZIAINMWFC-KBXCAEBGSA-N	376.884	3.415	30	50	GGEA	
Cc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(C#N)cc2)c(=O)c1CCO	169754383	HELVXJSNPHIUQB-UHFFFAOYSA-N	379.847	3.327	30	50	GGEA	
C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)n1cnc2ccccc2c1=O	55371482	YGEDONQXCOLUQX-MRXNPFEDSA-N	377.444	3.181	30	50	GGEA	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccco1	20135016	WBLFNDLNYMODDK-GOSISDBHSA-N	386.423	3.339	30	50	GGEA	
COc1cccc([C@@H]2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)C2)c1OC	1506398927	HUYACDCITCRTBY-LJQANCHMSA-N	393.483	3.456	30	50	GGEA	
C[C@@H](CCNC(=O)c1ccc(-c2ccc(F)c(C#N)c2)cc1)N1CCOCC1	426431046	OZSGLIDKRLWAMM-INIZCTEOSA-N	381.451	3.205	30	50	GGEA	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2)N=C1O)Nc1ccc(C(=O)O)cc1	5734660	PPLNZFQGXDVBAJ-PZUDMAOCSA-N	396.428	3.175	30	50	GGEA	
C=CCNC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1	12584956	KXCBCSIPMOTRRG-UHFFFAOYSA-N	395.507	3.377	30	50	GGEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)C1=CC[C@H]2c1ccc(=O)oc1	253499006	GINUJYZEMXGGKW-QZPCVGRYSA-N	398.499	3.341	30	50	GGEA	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1	20219285	NLJORJXAWLJIAW-QGZVFWFLSA-N	385.489	3.063	30	50	GGEA	
O/C(=N/Cc1ccc(O)nc1)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1	328607190	VFXNXHRTKDJMOB-AZUAARDMSA-N	378.432	3.266	30	50	GGEA	
CCOc1ccc2nc(/N=C(\N)NC(=S)Nc3ccccc3)nc(C)c2c1	19859364	FUSJZDNHVQPDTL-UHFFFAOYSA-N	380.477	3.270	30	50	GGEA	
CCOc1cccc(/C=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)c1O	17076997	WFODTTFCFYGPGC-MOSHPQCFSA-N	376.478	3.302	30	50	GGEA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3C[C@H]3O[C@]32C(C)=O)C1	257347461	IKTIOUOCDGDFJO-GJTQDZCZSA-N	388.504	3.476	30	50	GGEA	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C)c2C)S1)c1ccco1	5102132	LBLJDAFBSZETEX-QPNANDPSSA-N	384.461	3.237	30	50	GGEA	
COc1cc(C#N)ccc1OC[C@H]1CCCN(C(=O)c2ccn3nccc3c2)C1	1857718408	IDFQTRUQYHTANH-KRWDZBQOSA-N	390.443	3.146	30	50	GGEA	
CC1(C)CN(Cc2ccccc2)CC[C@H]1/N=C1/NS(=O)(=O)c2ccccc21	390894146	ISUNCIFETGWAGR-LJQANCHMSA-N	383.517	3.026	30	50	GGEA	
N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1	20325426	NJYOKCRSQLNBIM-IBGZPJMESA-N	377.419	3.015	30	50	GGEA	
Cc1cc(F)ccc1NC(=O)CCNC(=O)c1cccc(C#CC(C)(C)O)c1	1506430057	XDMACJKSNJTFJC-UHFFFAOYSA-N	382.435	3.015	30	50	GGEA	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)NC1=S	15012004	ZJQUZLCCRPYARE-BOPFTXTBSA-N	383.448	3.046	30	50	GGEA	
CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1cc(Cl)ccc1Cl	1123975	JMCUGTAQEZKPMG-UHFFFAOYSA-N	398.271	3.124	30	50	GGEA	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(OC)cc1	7721160	OVZCMQVTDYHVQI-UHFFFAOYSA-N	379.416	3.339	30	50	GGEA	
C=CCC1(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)CCCCC1	1875313000	LRJOBFZNWOVETF-DLBZAZTESA-N	380.529	3.247	30	50	GGEA	
C=CCC1(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)CCCCC1	1875313005	LRJOBFZNWOVETF-IAGOWNOFSA-N	380.529	3.247	30	50	GGEA	
N#Cc1c(SCC(=O)Nc2ccccc2F)sc2c(O)cc(=O)[nH]c12	4945430	JAULTVIHYTWEHE-UHFFFAOYSA-N	375.406	3.037	30	50	GGEA	
COc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)c(C)c1C	104453091	AVKLNWNUJIMKNP-XMMPIXPASA-N	392.543	3.232	30	50	GGEA	
N#Cc1ccc(Oc2ccc(NC(=O)N3CC[C@@](CN)(C(F)F)C3)cn2)cc1	2325752356	UCVNTVKUTBZVFU-IBGZPJMESA-N	387.390	3.193	30	50	GGEA	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1cccs1	13553154	WYMBINPTLUFEPB-QGZVFWFLSA-N	377.425	3.317	30	50	GGEA	
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1ccon1)C2	14752895	UCWRTNRQXYWHNW-SFHVURJKSA-N	397.523	3.063	30	50	GGEA	
C=CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)[C@H]1CCS(=O)(=O)C1	19226877	UJVBREZSENMRRG-INIZCTEOSA-N	380.897	3.479	30	50	GGEA	
Cc1ccsc1[C@@H]1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C[C@H]1O	65490954	DDWBIXRPWWUSLY-RTBURBONSA-N	383.513	3.170	30	50	GGEA	
CCOC(=O)c1cccc(N=CC(C#N)=[S@](=O)(O)c2ccc(OC)cc2)c1	334157913	AZRKQBXVRDPILW-UHFFFAOYSA-N	386.429	3.087	30	50	GGEA	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CC4(CC[C@]5(C)[C@H]3CC[C@@]21C)OCCO4	1772491768	MVYBSGOPTLEZOA-PGFPPNSYSA-N	390.520	3.224	30	50	GGEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	1114218	TVCYLBHPUMKYMA-QLFBSQMISA-N	379.526	3.108	30	50	GGEA	
O=C(Nc1nccs1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F	2839231	MLTDFWCHFOSWJK-UHFFFAOYSA-N	378.172	3.413	30	50	GGEA	
CN1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1	20421257	ZZPIUIDYNOMUQX-KGMKFKQSSA-N	377.396	3.126	30	50	GGEA	
N#Cc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)C2)cc1Br	433868280	HDTHREDVRCRQBO-UHFFFAOYSA-N	389.274	3.409	30	50	GGEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCC[C@@]2(CCc3c[nH]nc32)C1	1775983537	ZKLAIPHATVDQTH-HSZRJFAPSA-N	375.472	3.423	30	50	GGEA	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N/OC(=O)c1ccccc1Br	18173038	QUZTWGZXAYXRIU-UHFFFAOYSA-N	378.182	3.029	30	50	GGEA	
N#Cc1ncn(CCNC(=O)N2CCC(c3c(Cl)cccc3Cl)CC2)n1	289106637	HSBLQKNVTMEGFH-UHFFFAOYSA-N	393.278	3.046	30	50	GGEA	
Cn1cnc(C#N)c1CNC[C@H](c1ccccc1)N1CCc2sccc2C1	2325788971	WWFRWKQBIBKUGX-LJQANCHMSA-N	377.517	3.242	30	50	GGEA	
COc1ccc([N+](=O)[O-])cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	4821393	FHIFNEAYNLYVCA-SFHVURJKSA-N	383.429	3.123	30	50	GGEA	
N#Cc1ccc(C(=O)N2CCC[C@@H](c3nccn3Cc3cscn3)C2)cc1	95509424	LNHMJGRLQUGANW-QGZVFWFLSA-N	377.473	3.279	30	50	GGEA	
N=C(O)c1ccc(N=C(O)C/N=C(/O)OCC(F)(F)F)c(OCC(F)F)c1	328593852	RPYHVNGGQDZKAE-UHFFFAOYSA-N	399.272	3.295	30	50	GGEA	
CC(C)C[C@@H]1C[C@H](/N=C(/O)N2CCC[C@@H](c3n[nH]c(C4CC4)n3)C2)CCO1	329350644	SZMUGWVHZRWCPS-BRWVUGGUSA-N	375.517	3.369	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2cnn(Cc3nc4ccccc4n3C)c2)N=N1	2325892643	VJVNKSIGARCYMX-UHFFFAOYSA-N	375.436	3.112	30	50	GGEA	
C=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3	870366	VWHKMIMNGUMZLO-UHFFFAOYSA-N	394.518	3.151	30	50	GGEA	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	2875715	IYBYCBVDTSWHJM-CYBMUJFWSA-N	391.880	3.199	30	50	GGEA	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(O)cc2)cc1OC	4986892	RQIGPGJHYOPNFT-RDJZCZTQSA-N	393.439	3.414	30	50	GGEA	
C=C(C)COc1ccccc1NC(=O)N1CCN(c2nc(C)cnc2C)CC1	95531839	FVUGBOYAKKFFAK-UHFFFAOYSA-N	381.480	3.402	30	50	GGEA	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C1=O	12342649	AMCYLDLTRXKCTD-IZZDOVSWSA-N	386.212	3.126	30	50	GGEA	
C=CCSc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC	3125268	MPTXFSMTNSGXBS-LLVKDONJSA-N	386.930	3.269	30	50	GGEA	
Cc1c(B2OC(C)(C)C(C)(C)O2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1	201293167	GRXDBQQYCJZRGS-UHFFFAOYSA-N	391.321	3.063	30	50	GGEA	
N#Cc1cc(C#N)c(=N)[nH]c1S[C@H]1CCN([C@@H]2CCCc3ccccc32)C1=O	367400072	SHRZMPWSVCRZTG-MSOLQXFVSA-N	389.484	3.008	30	50	GGEA	
Cc1nn(-c2ccccn2)c(Cl)c1/C=N/N1CCN(Cc2ccccc2)CC1	1875331176	STTPEDKDICUVEV-BUVRLJJBSA-N	394.910	3.381	30	50	GGEA	
C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccco1	4736419	REZWAUGIRCLOPP-VIFPVBQESA-N	376.467	3.003	30	50	GGEA	
CC(C)(C)OC(=O)N1CC(c2cc(C#N)cc(B3OC(C)(C)C(C)(C)O3)c2)C1	169747682	IQJFEZNINVIPTH-UHFFFAOYSA-N	384.285	3.192	30	50	GGEA	
C=CCN1C(=O)/C(=C/c2ccc(I)o2)SC1=S	1086687	QUDJJNFOXZFFNV-VURMDHGXSA-N	377.228	3.271	30	50	GGEA	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1cccnc1	1253668	XTZWCPSYVOMCBK-GIJQJNRQSA-N	390.266	3.282	30	50	GGEA	
COc1cccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)c1	5445782	DJVWGUUTHLXULQ-OAHLLOKOSA-N	388.217	3.324	30	50	GGEA	
C#CCCC1(CCC(=O)N2CCn3c(Cc4ccccc4Cl)nnc3C2)N=N1	2325892632	UUQZDOYVDORAQY-UHFFFAOYSA-N	396.882	3.220	30	50	GGEA	
N#C[C@H](c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	607941	XQKYUBTUOHHNDV-GFCCVEGCSA-N	391.189	3.022	30	50	GGEA	investigational
Cc1ccc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)cc1C	4682074	YAEUHNBMSQVXAL-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
C=CCN(C)Cc1c(C(=O)N2CCN(C3CCCCC3)CC2)nc2ccccn12	71751553	OWDVRXFLMCIZGP-UHFFFAOYSA-N	395.551	3.043	30	50	GGEA	
Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)C(=O)NCCn1cccc1	160092184	ZOBQLXQJKVZJDP-UHFFFAOYSA-N	388.427	3.215	30	50	GGEA	
N#Cc1ccc(N2CC[C@H](C(=O)Nc3nc4c(cc3C#N)CCCC4)C2)c(F)c1	289267630	OUWLGURMAOCDCU-INIZCTEOSA-N	389.434	3.308	30	50	GGEA	
C=CCN1C[C@H](C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)CC1=O	820474826	JMYBVRZULKVHLB-CQSZACIVSA-N	396.409	3.110	30	50	GGEA	
CC1(C)OB([C@@H]2CCN(C(=O)NC[C@@H]3CCOC4(CCC4)C3)C2)OC1(C)C	1776007813	YGNOSBXULRZXQX-HZPDHXFCSA-N	378.322	3.213	30	50	GGEA	
N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1	3356856	UBPODSVZOAAHQA-UHFFFAOYSA-N	388.427	3.165	30	50	GGEA	
C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1	4840316	IULKNPHZLMRDFU-UHFFFAOYSA-N	394.880	3.130	30	50	GGEA	
O/C(=N\c1nnc(CCN2CCCCC2)s1)c1cncc(Br)c1	49984523	BRHHCLGSNROQCF-UHFFFAOYSA-N	396.314	3.360	30	50	GGEA	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c1	105214872	YWXAEKYBZLFIKF-FYHOCBRTSA-N	390.395	3.176	30	50	GGEA	
O/C(=N/[C@@H]1CCO[C@@]2(CCOC2)C1)C1(OCc2ccccc2)CCOCC1	329130999	XLXAVTDUYLTKHX-QUCCMNQESA-N	375.465	3.047	30	50	GGEA	
CC1(C)OB(C2CCN(C(=O)NC[C@H]3CC34CCOCC4)CC2)OC1(C)C	1776007640	QPJHUGOVFJVCRK-OAHLLOKOSA-N	378.322	3.071	30	50	GGEA	
C=CCn1ncc(CN2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)c1C	91625308	WVCXFTWLJTYUTI-UHFFFAOYSA-N	393.535	3.177	30	50	GGEA	
N#Cc1cccc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)c1	95391462	QBGGNZSHVAQHPW-TUACAJSNSA-N	387.483	3.349	30	50	GGEA	
CCOc1nc2sc3c(=O)n(OCC)cnc3c2c(-c2ccccc2)c1C#N	214078208	GBFVGIWQXRZFLN-UHFFFAOYSA-N	392.440	3.392	30	50	GGEA	
COc1nc(C)c(-c2cccc(C(=O)NCCN3CCCC3)c2)c(C)c1C#N	534586241	WAPDINRBIQKRON-UHFFFAOYSA-N	378.476	3.071	30	50	GGEA	
COc1cccc([C@H]2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)C2)c1OC	1506418412	HVFOQRXSCGAFHK-HNNXBMFYSA-N	383.444	3.049	30	50	GGEA	
N#Cc1ccc(-c2n[nH]c(NC(=O)c3ccc(CN4CCCCC4)o3)n2)cc1	2325860104	XRSPULLDPTZLFH-UHFFFAOYSA-N	376.420	3.175	30	50	GGEA	
COCC/N=C(/O)c1c[nH]nc1[C@H]1CCCN(Cc2cccc(C(C)C)n2)C1	328605658	OODKRUHUZJSZBE-INIZCTEOSA-N	385.512	3.259	30	50	GGEA	
C#CCCC1(CCC(=O)Nc2ccc3nc(S(=O)(=O)CC)sc3c2)N=N1	1875387458	IYTIDAJUSANBRB-UHFFFAOYSA-N	390.490	3.384	30	50	GGEA	
C=CCn1c(=O)c(C(=O)NCCCCCC)c(O)c2cc(OC)c(OC)cc21	200184111	UOFHAHGXASMREX-UHFFFAOYSA-N	388.464	3.220	30	50	GGEA	
CC/N=C(/NCCc1ccccc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O	100064732	LXWJXYULYOIJGX-SFHVURJKSA-N	381.501	3.260	30	50	GGEA	
COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc(OC)c1OC	22170658	PUDNGGXUGFLNLA-BUVRLJJBSA-N	397.519	3.481	30	50	GGEA	
O/C(=N/Cc1nncn1C1CC1)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1	328605277	NBYKRFKKBNQXDF-LPHOPBHVSA-N	396.426	3.172	30	50	GGEA	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1	4986724	KCDPBNLUCYPWGH-WBVHZDCISA-N	391.423	3.428	30	50	GGEA	
Cn1cc(-c2cc(-c3cnn(-c4ccc(Cl)cc4)c3)nc(N)c2C#N)cn1	71552114	MZQJNUPXKZPJJO-UHFFFAOYSA-N	375.823	3.442	30	50	GGEA	
C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1	12073571	DTCUUXJSQWMECS-QGZVFWFLSA-N	390.911	3.078	30	50	GGEA	
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CNC(=O)c3ccco3)C2)cc1	12712260	USUTYJNZEIHMSL-HXUWFJFHSA-N	380.488	3.044	30	50	GGEA	
C=CCN(C(=O)Nc1ccc(F)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	1442456	IAPMVXQLSJGNCU-SFHVURJKSA-N	397.406	3.186	30	50	GGEA	
O=C(O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1cccnc1)C2=O	218121645	GVCQPKFYWVNIKS-BZMUBCNJSA-N	388.379	3.405	30	50	GGEA	biogenic
CCCOc1ccc(/C=N\NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC	32577548	ZLEDLWRRFSWGQE-MOSHPQCFSA-N	376.478	3.413	30	50	GGEA	
COc1ccccc1C1(C(=O)N[C@H]2CC[C@@H](CNc3ccc(C#N)nc3)C2)CC1	1875340807	STEBPMUIRHTXFF-SJORKVTESA-N	390.487	3.390	30	50	GGEA	
O=S(=O)(N/N=C/c1cc(Br)ccc1O)c1ccc(Cl)cc1	1187503	QLVJCCUKYZKVCS-LZYBPNLTSA-N	389.658	3.121	30	50	GGEA	
N#Cc1cnn2c(O)cc(CN[C@H](CCC(F)(F)F)c3ccccc3)nc12	2325799434	YBAXALJHDPESRX-OAHLLOKOSA-N	375.354	3.480	30	50	GGEA	
C#CCCC1(CCC(=O)N2CC[C@@H](c3nc(C)c(C(=O)OCC)s3)C2)N=N1	2325892666	WDQQNGSQASMICG-CQSZACIVSA-N	388.493	3.300	30	50	GGEA	
CCn1cc(Cl)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)n1	2797523	HMUSYDVMBUMLAF-UHFFFAOYSA-N	393.925	3.495	30	50	GGEA	
Cc1cc(F)ccc1N(Cc1ccc(C#N)cc1)Cc1nnc2n1CCOC2	369054842	MWNJHNXNFFTOHP-UHFFFAOYSA-N	377.423	3.334	30	50	GGEA	
CC1(C)OB([C@]23CCN(C(=O)c4cn(CC(F)(F)F)cn4)C[C@@H]2C3)OC1(C)C	1776002795	DRKLJHCWOVXGQB-SJCJKPOMSA-N	399.222	3.144	30	50	GGEA	
CN(c1cccc(Br)n1)S(=O)(=O)c1ccc(Cl)c(C#N)c1	170597348	ZEFWEOQXOHRVES-UHFFFAOYSA-N	386.658	3.194	30	50	GGEA	
Cc1ccc(C)c(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)c1	4685099	KYCNBZWBTDLMEZ-UHFFFAOYSA-N	377.238	3.308	30	50	GGEA	
Cc1ccc([C@@H]2CN(C(=O)c3cc(F)cc(C#N)c3)C[C@H]2NC(=O)C2CC2)cc1	77342311	GCORBODRBKYSAZ-LEWJYISDSA-N	391.446	3.140	30	50	GGEA	
CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C	257348685	HYPKNITXJMDRAR-MRKIQIIMSA-N	390.520	3.270	30	50	GGEA	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1	2784238	SMBJUEPNVGWKLG-GOSISDBHSA-N	375.852	3.498	30	50	GGEA	
COc1ccccc1-c1ccnc(C2CCN(C(=O)[C@]3(C#N)C[C@@H]3C)CC2)n1	952893553	UPSYZKXTJSFHHJ-NYHFZMIOSA-N	376.460	3.408	30	50	GGEA	
CCOC(=O)N1CCN(c2oc(COc3cc(C)cc(C)c3)nc2C#N)CC1	1775977969	YZTVISSFNMZKAC-UHFFFAOYSA-N	384.436	3.021	30	50	GGEA	
CC(C)(C)OC(=O)N1CCN(c2ccccc2B2OC(C)(C)C(C)(C)O2)CC1	169746319	NMBIQPOMVHWFBF-UHFFFAOYSA-N	388.317	3.043	30	50	GGEA	
O=C1C(Cl)=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)c2ccccc21	4329528	HKTMRQQAVNTTRC-UHFFFAOYSA-N	397.818	3.246	30	50	GGEA	
N#Cc1ccc(C(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c(F)c1	4998722	ABDMNFLWVVCZMK-UHFFFAOYSA-N	388.786	3.221	30	50	GGEA	
CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(N(C)C)cc2)cc1	6876071	FPAVIGJNSUKEHY-DEDYPNTBSA-N	382.493	3.276	30	50	GGEA	
CCCCCCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C	100692564	ZTNWYHRQBRWLIC-UHFFFAOYSA-N	375.517	3.164	30	50	GGEA	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1/C(O)=N/Cc1cc(C)nc(N(C)C)n1	328608581	ZUEVAQBRNHZTGG-DYESRHJHSA-N	382.464	3.057	30	50	GGEA	
Cc1nnc(SCCNC(=O)N2CCC(C#N)(c3ccccc3)CC2)s1	426359032	KYNAQNSVTIVQAY-UHFFFAOYSA-N	387.534	3.206	30	50	GGEA	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN(CCO)Cc1ccccc1	252695156	VTCCECULTVEOLP-SJHWQXQCSA-N	399.531	3.008	30	50	GGEA	biogenic
C#CCCC1(CCC(=O)N2CCOC[C@@H]2c2nc(-c3cccs3)no2)N=N1	1875369062	OXAARSJQJLZGHX-CYBMUJFWSA-N	385.449	3.054	30	50	GGEA	
CCOc1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1	5101230	IZDGRQBHQYVGOE-UHFFFAOYSA-N	378.428	3.120	30	50	GGEA	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1/C=C/c1ccccc1	19880386	CDWZLRMCWHZLFT-JKGDOXCYSA-N	391.423	3.470	30	50	GGEA	
C#CCCC1(CCC(=O)N[C@H]2CN[C@@H](c3ccc(Br)cc3)C2)N=N1	2325900572	AMDOKNAOGGCRHA-HZPDHXFCSA-N	389.297	3.324	30	50	GGEA	
N#Cc1cc(C#N)c(=N)[nH]c1S[C@@H]1CCN([C@@H]2CCCc3ccccc32)C1=O	367400073	SHRZMPWSVCRZTG-QZTJIDSGSA-N	389.484	3.008	30	50	GGEA	
C=CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1	5445755	NFSIVBLWVXWDNZ-LJQANCHMSA-N	379.412	3.468	30	50	GGEA	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1	13571123	SETKDIRHRVTFSD-SFHVURJKSA-N	399.516	3.453	30	50	GGEA	
C[C@H]1CN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)C[C@@H](C)O1	18038215	GOFXOKCISOJMAB-FMCKIIILSA-N	376.453	3.070	30	50	GGEA	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O)CCCC3	974812	WSRARGLMBJQYES-DJKKODMXSA-N	384.417	3.141	30	50	GGEA	
C[C@@H](CN=c1[nH]c(-c2ccncc2)ccc1C#N)N1CCc2sccc2C1	2325752741	DCUOIYSSRIZKOJ-HNNXBMFYSA-N	375.501	3.357	30	50	GGEA	
C[C@@H]1N[C@H](C)CC[C@@H]1NC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1	2325850035	KAKAQEZPZDVEIU-SIFCLUCFSA-N	391.475	3.461	30	50	GGEA	
C#CCCC1(CCNC(=O)c2ccc(OCc3cccnc3)c(OC)c2)N=N1	2325890983	KGDYNVYKCWTXJM-UHFFFAOYSA-N	378.432	3.365	30	50	GGEA	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccco1	1100499	VHLHBDABYCOESW-SFHVURJKSA-N	377.400	3.145	30	50	GGEA	
N#Cc1cccc(CNC(=O)N2CCO[C@H](c3cccc(OC(F)F)c3)C2)c1	160179900	LOQCDVSYLAACDN-SFHVURJKSA-N	387.386	3.443	30	50	GGEA	
CCOc1ccc(C[C@H]2S/C(=N\N=C/c3ccc(N(C)C)cc3)NC2=O)cc1	19774999	BCBBFXHPTFDVOM-HBEGMLAUSA-N	396.516	3.316	30	50	GGEA	
COc1ccc(C(=O)C=CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC	2049269212	SOQGZNZDHSBZQN-UHFFFAOYSA-N	393.443	3.310	30	50	GGEA	
Cc1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1F	2685093	ZGSZQSIFFOSZBI-UHFFFAOYSA-N	385.372	3.204	30	50	GGEA	
CC(C)N1CCCn2nc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2C1	65531770	WLUIWRVIXDBRQQ-UHFFFAOYSA-N	391.519	3.195	30	50	GGEA	
CC(C)[C@@H](/N=C(/O)N1CCC2(C1)Oc1ccccc1O2)c1nnc2ccccn12	329659127	NYJQDEOCDFKHTN-GOSISDBHSA-N	393.447	3.214	30	50	GGEA	
COC(=O)[C@@H](/C=N/OCc1c(Cl)cccc1Cl)NC(=O)c1ccccc1	5209656	PBHSIXKXNKXLIX-PPAWOMOGSA-N	395.242	3.467	30	50	GGEA	
CCn1nc(C)c(-c2cc(-c3cnc(NC(C)C)nc3)c(C#N)c(N)n2)c1C	71761459	GKADWPRZURTWMK-UHFFFAOYSA-N	376.468	3.313	30	50	GGEA	
Cc1cc(C)c(C#N)c(N2CCC(N3CC[C@@](O)(c4ccccc4)C3)CC2)n1	95367510	WHYMIVSBXDMYIL-QHCPKHFHSA-N	376.504	3.132	30	50	GGEA	
C=CCc1cc(CNCCCN2CCC[C@@H](CO)C2)cc(OCC)c1OC	952974586	BWKHXHYSZPZKOV-GOSISDBHSA-N	376.541	3.006	30	50	GGEA	
C[C@@H]1CC[C@H](NC(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)[C@@H](C)N1	2325850037	KAKAQEZPZDVEIU-SXGZJXTBSA-N	391.475	3.461	30	50	GGEA	
CCN(c1ccccc1)c1nc(/C(N)=N\O)nc(N(CC)c2ccccc2)n1	4623367	QLPRUZBPJYZBRA-UHFFFAOYSA-N	377.452	3.282	30	50	GGEA	
C=CCn1c(COC)nnc1SCC(=O)c1ccc(Br)cc1	4869840	QACPEVLMHXODTR-UHFFFAOYSA-N	382.283	3.348	30	50	GGEA	
Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccc(OCc2ccccc2)cc1	6252227	RBBRAKZANOXLEV-BHGWPJFGSA-N	388.349	3.306	30	50	GGEA	
N#Cc1ccc(O[C@@H]2CCN(C(=O)Nc3ccccc3N3CCCC3)C2)nc1	366609777	DNFLENMFYJRSNX-QGZVFWFLSA-N	377.448	3.239	30	50	GGEA	
C=CC[C@@]1(C(=O)OCC)CCN(C(=O)Nc2ccc(C(=O)OC)c(Cl)c2)C1	1875310750	BCIIDTKCVXHTCP-LJQANCHMSA-N	394.855	3.490	30	50	GGEA	
CCOC(=O)[C@@H](C/N=C(/O)c1snnc1C)C1C2CC3CC(C2)CC1C3	328594020	JKJKFFIRXZVKAA-CGAUPDFVSA-N	377.510	3.403	30	50	GGEA	
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(OC)cc3)CC2)C1=O	14881144	YGBYNVWIYPQBAT-QFIPXVFZSA-N	385.508	3.184	30	50	GGEA	
Cn1ccc(C2CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)CC2)cc1=O	1772804494	AALCBGSLOLHGGG-UHFFFAOYSA-N	390.483	3.298	30	50	GGEA	
N#C[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)c1ccc(C(F)(F)F)cc1	1875370471	PTRKLUIMSHGYAA-NSHDSACASA-N	376.260	3.302	30	50	GGEA