smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)C[C@H](O)C(C)(C)O2	2356558362	XCGFMISMLHKMLS-SFHVURJKSA-N	354.402	3.371	30	1	FGEF	
C=C(C)[C@@H]1CC[C@@]23O[C@@H]2[C@@H](CC(C)=Cc2cc(C(=O)OC)c(o2)C1)OC3=O	2356789032	CULSAMYRMKSEKC-RAXVHSSMSA-N	372.417	3.451	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@H]2CCOC2)N1	587733915	PWZKRFZRQVFVIH-XAGWURHQSA-N	353.235	3.268	30	1	FGEF	
CN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1cccc(C(=O)O)c1	16934226	QOBYSJGKYWXFJP-FGLCSBSCSA-N	354.387	3.324	30	1	FGEF	
CC(=O)N1CCC2(CC1)c1sc3nc(C)cc(C)c3c1OC(=N)[C@@H]2C#N	169688392	AGBGCBNXVPXCIQ-ZDUSSCGKSA-N	368.462	3.303	30	1	FGEF	
CCN(CC)S(=O)(=O)c1ccc(F)c(/C(O)=N/Cc2cccs2)c1	3020592	YDOYTXRDIYJKTD-UHFFFAOYSA-N	370.471	3.423	30	1	FGEF	
Cn1ccnc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2nc3c(c(N)c21)CCC3	1857601979	BHCQXZJEQIQWKP-INIZCTEOSA-N	364.449	3.054	30	1	FGEF	
CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887413	MNEXAEINKMBRRM-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1cccc4c1OCCO4)[C@@H](C2)C3=O	587428579	KGVXPMATOLAWGG-YCRPNKLZSA-N	363.369	3.023	30	1	FGEF	
N=c1[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2o1	587889518	YMBGBCDIMPSCMG-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
CCOC(=O)c1c(C)nc2[nH]cc(C#Cc3cc(Cl)ccc3OC)nc1-2	587913245	KXKPQKHLFYMWGH-UHFFFAOYSA-N	369.808	3.456	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(O)n1	587890011	KMDDEVJFQCSJDJ-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2/C=N\NC(=N)N	169302269	UDAUCKNDCSRATR-LETPTKJPSA-N	360.546	3.475	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(C)=O)[C@H]2CO1	2356512665	AYCHHMYWQIVWMV-GBPQLKSLSA-N	360.450	3.257	30	1	FGEF	
N#CC[C@]1([C@@H]2CCCOC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570613	OPOJNUCCBDIRRM-CFCCAZDESA-N	365.385	3.433	30	1	FGEF	
Nc1ncc(-c2ccncc2)cc1/N=C/c1ccnc(NC(=O)C2CC2)c1	1857555146	AJIYLBWIEPSBGO-BHGWPJFGSA-N	358.405	3.220	30	1	FGEF	
C#CCN(C)Cc1cc2cc(OCCCC3CCNCC3)ccc2n1C	1857616372	HYMSSTHWFFTXDU-UHFFFAOYSA-N	353.510	3.402	30	1	FGEF	
C=CC[C@]12C[C@H](OC)C(=O)C=C1O[C@H](OCc1ccc3c(c1)OCO3)[C@H]2C	2356567250	NFNHWTGOFDUITA-QRDAFUTHSA-N	372.417	3.359	30	1	FGEF	
CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCP(=O)(O)O)cc1	38152244	CSAPJUDXEBTDJR-KRWDZBQOSA-N	370.430	3.423	30	1	FGEF	
O/N=C(\NCc1cc(F)cc(F)c1)c1cccnc1OCC(F)(F)F	72101639	WTCVNNLNPZITIF-UHFFFAOYSA-N	361.270	3.227	30	1	FGEF	
CSc1ccc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCC#N)s1	82064649	MMALPUVDPVFVPE-ZDUSSCGKSA-N	365.524	3.179	30	1	FGEF	
CC1=CC(=O)c2c(O)ccc(C3=C(C)C(=O)c4cccc(O)c4C3=O)c2C1=O	85850673	CKYANOPNBSDDHH-UHFFFAOYSA-N	374.348	3.276	30	1	FGEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2C[C@]3(COC(C)=O)CC[C@@]4(C)C[C@H]5O[C@@]5(C)CC[C@@H]4[C@H]3[C@@H]12	238735223	WKVPMQSADOXPAO-PFJVNDLRSA-N	374.477	3.411	30	1	FGEF	
C=CCc1ccc(OCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)c(O)c1	299865577	NWOYLRZYXLNMIU-UHFFFAOYSA-N	352.350	3.189	30	1	FGEF	
COc1cc(C(=O)/C=C/c2nc(O)c3ccccc3n2)cc(OC)c1OC	1857583872	BHVINGHDFCPFSJ-CMDGGOBGSA-N	366.373	3.257	30	1	FGEF	
COCCN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C	66148905	ZZPZLNDFRJTYHF-OAHLLOKOSA-N	367.243	3.025	30	1	FGEF	
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(C(C)C)=C[C@H]2[C@@]1(C)O)C(=O)O	2356520469	NWUAXPIRTNQKJH-HNBVOPMISA-N	350.455	3.125	30	1	FGEF	
C=CC[C@@H]1CC=C(OC)[C@]2(OC)[C@@H]1O[C@H](c1ccc3c(c1)OCO3)[C@@]2(C)O	2356760431	JIZRZKFBXUNTLD-HJSZTXSCSA-N	374.433	3.118	30	1	FGEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSCC2)cc1	72183659	QBXYRGZQUOMOKP-JZJYNLBNSA-N	359.451	3.376	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@](OC)(C=C3C)/C=C(/C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	40538348	AFBZZDSPQOILGX-HCIVKLMFSA-N	374.433	3.000	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(=O)/C2=C\N(C)C)N1	587743524	WUQPSCCJQSICNH-GYOMEYDRSA-N	367.262	3.126	30	1	FGEF	
CCOC(=O)/C=C/c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N	587908850	DPMTYQXJPSCSEL-RMKNXTFCSA-N	356.809	3.302	30	1	FGEF	
CN(CCOc1ccc(C[C@@H](C#N)C(=O)O)cc1)c1nc2ccccc2o1	13905301	JESLTEVJFIGEPS-HNNXBMFYSA-N	365.389	3.110	30	1	FGEF	
C=CCn1c(SCCN2CCCC2)nc2c([nH]c3ccccc32)c1=O	4341954	ZDROLTVPEAZVIE-UHFFFAOYSA-N	354.479	3.252	30	3	FGEF	
N#Cc1nc(-c2ccc(OCCCO)c(C(F)(F)F)c2)cc2[nH]cnc12	58506521	QQAYZRPIXPBGKY-UHFFFAOYSA-N	362.311	3.277	30	1	FGEF	
CO[C@@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26957819	PBSONSFVCGCTGW-LHVHLEAYSA-N	360.498	3.213	30	1	FGEF	
CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(N3C[C@@H]4CCC[C@H]4C3)nc2)cc1	142364701	BIDFZPHBPCKHLS-SSKFGXFMSA-N	374.488	3.310	30	1	FGEF	
Nc1cc(C=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878569	KOAMQAGDAZJTST-UHFFFAOYSA-N	361.228	3.099	30	1	FGEF	
CCC[C@]1(C(=O)NO)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1	13777044	DMGLFEMZXXMNAA-LJQANCHMSA-N	362.426	3.185	30	1	FGEF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1)C(=O)O	29545741	WTOUTMLLIMSOGX-SNRMKQJTSA-N	371.502	3.366	30	1	FGEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@H]1[C@H](OC(=O)CC(C)C)C[C@]2(C)O	2356705494	PYAIOIOHVZMTLC-ANDBQTFBSA-N	362.466	3.169	30	1	FGEF	
CO[C@@H]1C=C(C(C)C)CCC2=CCC[C@@](C)(OC2=O)[C@H](O)C[C@@H]2O[C@]21C	2356795615	MHTAAEFWRUJMQU-IAVZTARUSA-N	364.482	3.308	30	1	FGEF	
NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(C#Cc3ccccc3)nc2c1	117144830	WGWCVPORZHGYPF-UHFFFAOYSA-N	373.437	3.277	30	1	FGEF	
C=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2	34065886	VMBFNOIPGQFDTB-XDCIRQQTSA-N	370.401	3.320	30	1	FGEF	
C[C@@H]1CC(=O)CCCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	1911573790	LJFMEBYJLVOAPT-SNVBAGLBSA-N	366.797	3.107	30	1	FGEF	
C=CC[C@@]12C[C@]3(OCOC3=CC1=O)[C@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2	86050655	VMBFNOIPGQFDTB-LCJLAYMGSA-N	370.401	3.320	30	1	FGEF	
CO[C@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O	238789557	AFDRTBLITUTAGE-XODKDNOYSA-N	362.466	3.125	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1	587885299	YJQFDLFMHIWGAU-UHFFFAOYSA-N	362.212	3.402	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(N)(=O)=O)cc1Cl	587919903	ZZESGUJDBFUNBO-UHFFFAOYSA-N	371.245	3.017	30	1	FGEF	
Cc1ccc(N/N=C2/SC3=NCN(c4ccccc4)CN3C2=O)cc1	103214266	MIXAGNCIHHAHRN-LTGZKZEYSA-N	351.435	3.087	30	1	FGEF	
CCCCCCC/C=C/C(=O)N1[C@H](CC(C)C)C(=O)[C@H]([C@@H](C)O)[C@H]1O	49888719	USPHRMIDXYGOBA-MDXWBULRSA-N	353.503	3.045	30	1	FGEF	
N#Cc1cnn(-c2ncnc3sc4c(c23)-c2ccccc2CC4)c1NC=O	43062525	IKTGRZIPNALSTJ-UHFFFAOYSA-N	372.413	3.083	30	1	FGEF	
CCN1CCC[C@@H](n2c(C)nc(C)c2-c2cccc(/C=C/C(=O)NO)c2)C1	49110744	MHQIQCUFEVLABP-GNISGLHKSA-N	368.481	3.342	30	1	FGEF	
CCCCCCCC(=O)N[C@@H]1c2ccccc2C[C@H]1OP(=O)(O)O	44221823	KXPPMEVEDMIOAM-NVXWUHKLSA-N	355.371	3.238	30	1	FGEF	
CC[C@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1C	238757362	VQMQSHWECMHQGS-RNROEISNSA-N	364.482	3.258	30	1	FGEF	
CC(=O)ON/C=C1\C(=O)N2C=CC=C(C)C2=NC1=Nc1cccc(Cl)c1	263591805	JBBFWFLNEMQBNV-ACXWOISZSA-N	370.796	3.036	30	3	FGEF	
C=C1CC[C@H]2[C@@](C)(NC(N)=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CNC(N)=O	653720447	HIGGQZFLALXLKW-BWCMQUJESA-N	364.534	3.271	30	1	FGEF	
CC1=CC(=O)[C@]2(CO1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587354529	AVDLQKQMOUXIPA-ICSRJNTNSA-N	354.333	3.132	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nc(Br)ccc1CO	587910473	CNEVUCAGKWODEH-UHFFFAOYSA-N	352.615	3.398	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(N(C)CC(=O)O)c1	587902458	VQHVUGHWWGORSB-UHFFFAOYSA-N	374.780	3.177	30	1	FGEF	
COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1O	13554000	LZMHHIWFIGTABL-ZSOIEALJSA-N	358.346	3.043	30	1	FGEF	
O=C(NO)c1ccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1	1857556516	HICJDENTMITIIH-UHFFFAOYSA-N	352.419	3.415	30	1	FGEF	
Cc1cc(/C=C/C(=N/NC(N)=S)c2nc3ccccc3[nH]2)ccc1F	1857592857	VLDNCECRXIKXPZ-NCCPZEFXSA-N	353.426	3.261	30	1	FGEF	
CCc1[nH]c(=NCc2ccc(C(=O)NO)cc2)cc2c1[nH]c1ccccc12	1857764114	IZAOUTXTTXDKBE-UHFFFAOYSA-N	360.417	3.432	30	1	FGEF	
CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/CCCn1ccnc1	103530424	FBSLSYHBYWYLMB-FYJGNVAPSA-N	355.417	3.375	30	1	FGEF	
COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)cc1OC	103693288	QLMRGIUYEVYRJV-GOSISDBHSA-N	350.378	3.443	30	1	FGEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1sccc1Cl	82064673	XCNUSFKDKIBCOB-ZDUSSCGKSA-N	353.875	3.110	30	1	FGEF	
CCN(CCC(C)(C)C)Cc1c(C)nc2cc(/C=C/C(=O)NO)ccn12	142478118	CCTLMZDYKDPDPG-BQYQJAHWSA-N	358.486	3.419	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@@H](OC(=O)CC(C)C)C[C@@](C)(O)[C@]3(C)C[C@H]12	238789570	PYAIOIOHVZMTLC-ZMVDUGFLSA-N	362.466	3.169	30	1	FGEF	
O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272970	ZYNLKOBSABPBTP-UHFFFAOYSA-N	358.413	3.473	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CC1	95896237	PTIQMDSIRHZSKU-HSALFYBXSA-N	350.393	3.082	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)C3=C[C@@H](OC)OC3)[C@@H]12	523041911	WJDXSSMUMBFJKH-HTLUHGFRSA-N	374.433	3.002	30	1	FGEF	biogenic
C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C(=O)C=[N+]=[N-]	253656682	WKVYZSVMKCPHFE-CDABHNRNSA-N	370.493	3.365	30	1	FGEF	
COC(=O)c1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1OC	587192288	YAQOYBQDXNQPKK-LLVKDONJSA-N	351.362	3.370	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@H](CC(=O)O)C(=O)O)c1	587904149	CXKJCBJCMFSHBQ-INIZCTEOSA-N	358.777	3.391	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(N)n(CCO)n2)cc1	587906820	UFTDUESHBDCRMT-UHFFFAOYSA-N	367.836	3.186	30	1	FGEF	
CC[C@H](/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO	14684218	RZNMCGWGYUMEOL-JWESCVHESA-N	369.417	3.157	30	1	FGEF	
C[C@]1(c2cccc(NC(=O)c3ccc(C#N)cc3)c2)CCSC(N)=N1	169686904	SVAXFFGAGUITKX-LJQANCHMSA-N	350.447	3.477	30	1	FGEF	
C=C1CC[C@@H](O)C(C)(C)[C@@H]1CC=C(CC(=O)c1cc(O)ccc1O)C(=O)O	2356849884	PNCGUZLTHFCOFM-VQIMIIECSA-N	374.433	3.425	30	1	FGEF	
COc1ccc(CCN[C@@H](C)COc2c(C)cc(C#N)cc2C)cc1O	66167047	MPLXWRUAZXNFQI-INIZCTEOSA-N	354.450	3.489	30	1	FGEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(N)c([N+](=O)[O-])c1	587900556	SBRJNYAIRMJCHZ-UHFFFAOYSA-N	374.780	3.416	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc2cnc(SC)[nH]c-2nc1=O	587919344	LAEQDGKXBGIDNX-UHFFFAOYSA-N	357.822	3.053	30	1	FGEF	
CCCCCCCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1CC(O)=CC(=O)O1	2356329282	ARGVINANGBOADS-LSTDLKDCSA-N	372.502	3.138	30	1	FGEF	
COc1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccc(F)cc2F)cc1	7992595	JSKNNMKBTDEFDE-MOZBIFFDSA-N	372.367	3.088	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@](C)=O)[C@@H]2C	2356456047	PUIKQNUXMJPABH-VOKXOHSCSA-N	350.480	3.318	30	1	FGEF	
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C#N)cc1	82153283	XGSQNHIQVQEIJW-UHFFFAOYSA-N	373.412	3.441	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)nc1OC	587910854	WAFYEEDSAJWWEA-UHFFFAOYSA-N	353.603	3.310	30	1	FGEF	
N#Cc1c(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2	5408041	VOSIPQAIPKUIDN-IRHXVLAXSA-N	356.447	3.350	30	1	FGEF	
CCCCC/C=C\C[C@H]1/C(=C\[C@@H]2O[C@H]2CCCC(=O)O)C(=O)C[C@@H]1O	103159711	HHCKGRLRYHXQJS-FGUJEJQASA-N	350.455	3.412	30	1	FGEF	
CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1cccc(F)c1	28825131	SYDKBCVMFJSWKD-UHFFFAOYSA-N	368.452	3.411	30	1	FGEF	in-vitro
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@@]1(C)O)C(=O)O	2356549488	DALKZRGHPUNZEX-ONCXSQPRSA-N	350.455	3.269	30	1	FGEF	
CC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	113255498	HDGFVXFUSINQIO-CVEARBPZSA-N	350.466	3.154	30	1	FGEF	
O[C@H](CO/N=C(\Cl)c1nc2cc(Cl)ccc2o1)CN1CCCCC1	42921030	GWXAFJPZWJHIJE-BMOWLENRSA-N	372.252	3.245	30	1	FGEF	
COC1=CC(=O)C(Cc2ccc(O)cc2)=C(CCc2cccc(O)c2)C1=O	85645030	DIDNQDVOZNMQAT-UHFFFAOYSA-N	364.397	3.252	30	1	FGEF	biogenic,in-vitro
Nc1cccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)c1	95575427	WAOSOHCIFCWCTE-OAXSMGAZSA-N	350.399	3.489	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@H]1OC(=O)OCC	299813302	LMEOATCLLZCZND-KURKYZTESA-N	374.389	3.077	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2[nH]c(=N)oc12	587906995	BQLMAVZPHPXYFD-UHFFFAOYSA-N	356.765	3.089	30	1	FGEF	
COc1ccc([C@H](c2ccccc2)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587938370	VTNFNZASGONOQX-SFHVURJKSA-N	366.384	3.285	30	1	FGEF	
COc1ccccc1/C=C/C(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1	13887476	WPJLMSMBZWTAEQ-ZGKFYVQTSA-N	367.426	3.485	30	1	FGEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccoc3)cc2)nc1C	1857571870	FWMJCWCYRGSDLW-YDZHTSKRSA-N	363.446	3.318	30	1	FGEF	
C[C@H](NC(=O)C1CC1)c1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1	113414264	NSAGMLGAYYWVMC-HNNXBMFYSA-N	360.461	3.428	30	1	FGEF	
C=CC[C@]12CC=C[C@H](O)[C@]1(OC)O[C@@H](Cc1ccc3c(c1)OCO3)[C@@H]2C	2356510219	QHESFLLVIBCLKF-NXYHCZHGSA-N	358.434	3.219	30	1	FGEF	
O=C(/C=C/c1ccc(NS(=O)(=O)c2cc3ccccc3s2)cc1)NO	149630433	BEJDYGBRKYEZHC-JXMROGBWSA-N	374.443	3.221	30	1	FGEF	
N#Cc1ccc2c(C(=O)c3nn4cccnc4c3Br)coc2c1	587278492	HUJWDALAOMDYPG-UHFFFAOYSA-N	367.162	3.341	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1occc1C(=O)O	587876327	CJWWBFBMFQCBQP-UHFFFAOYSA-N	366.200	3.189	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccccn12	587890551	LWSXSAAUORRIIY-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3cccc(CO)c3)CC[C@]12C	13471881	ZKOAFIIMYDFWEK-FAPGVJEXSA-N	374.525	3.158	30	1	FGEF	
CC#CCOc1ccc([S@](=O)[C@@H](CCCCCC)C(=O)NO)cc1	3817802	RBRFAUFMZOIMMS-BXKMTCNYSA-N	351.468	3.041	30	1	FGEF	
COC(=O)C[C@@H]1Cc2cc3cccc(O)c3c3c2C(=CC(=CC(C)=O)O3)O1	2356588789	HIZAPXXWZHIWBZ-HNNXBMFYSA-N	366.369	3.256	30	1	FGEF	
CCOC(=O)[C@]1(O)C[C@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)O1	49803013	QLPRNLHCKHHZHX-VFNWGFHPSA-N	374.433	3.094	30	1	FGEF	
CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1	95571882	IJYPXSRDUPWKPB-SFHVURJKSA-N	372.881	3.437	30	1	FGEF	in-vitro
N#Cc1nc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2nc1C#N	587782527	OMLGKAUQMFVRLT-UHFFFAOYSA-N	368.356	3.048	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCOCC2)c1	587904440	MAFBXJZGSRWQII-UHFFFAOYSA-N	355.821	3.221	30	1	FGEF	
O=CC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882947	PALJZGCMMRBMFJ-UHFFFAOYSA-N	374.223	3.085	30	1	FGEF	
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(N)ccc3ncc21	169354027	WHKUOVILZKQSOI-UHFFFAOYSA-N	357.417	3.261	30	1	FGEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(Cl)cc1	100994693	ZCILPXHVBKEIQK-MDZDMXLPSA-N	359.809	3.294	30	1	FGEF	
CN(C)CCNC(=O)c1cccc2nc3ccc4c(C#N)cccc4c3nc12	27860819	RTXSSZVKUJHSGS-UHFFFAOYSA-N	369.428	3.099	30	1	FGEF	
C=C[C@@](C)(CCC=C(C)CCC=C(C)C)S(=O)(=O)CCNC(=N)N	2356690726	HTMRIMAGHVWENK-SFHVURJKSA-N	355.548	3.302	30	1	FGEF	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1cccc(C#N)c1	62224599	PCJBPVLFFDCYQY-SFHVURJKSA-N	368.433	3.308	30	1	FGEF	
C[C@@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1	82065176	CZMOWRRSBUDGNF-LPHOPBHVSA-N	365.433	3.115	30	1	FGEF	
O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1	473132718	VBLCSEMPFRLYCH-UHFFFAOYSA-N	360.365	3.355	30	1	FGEF	
C=CCOC(=O)N1CCC2(CC1)CC(=O)c1ccc(O)c(CCC)c1O2	587474798	HFYQGNJOMFZETR-UHFFFAOYSA-N	359.422	3.467	30	1	FGEF	
CCCCNS(=O)(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1	587954019	YXCDRBPJPRXLTE-UHFFFAOYSA-N	353.447	3.041	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC	1772575684	PRBYNPBESCGCQM-VOTSOKGWSA-N	374.389	3.331	30	1	FGEF	
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)[C@H]5OCCN5[C@H]1O[C@@H]3C[C@@H]24	169312917	LEZMMRATPABCNQ-TWNYCSASSA-N	355.478	3.121	30	1	FGEF	
CCN(C(=O)c1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1	1911580437	JNLSRHMNMMIQOM-UHFFFAOYSA-N	352.312	3.491	30	1	FGEF	
O=C1CCCC2=C1[C@@H](c1cccs1)[C@H](NC(=O)c1ccccc1)C(=O)O2	66113707	HWXAZRIBNPYZCA-MSOLQXFVSA-N	367.426	3.194	30	1	FGEF	
N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CC2)[C@H](CO)N3)cc1	95877444	LTMVENWBOCCKSB-NYVOZVTQSA-N	373.456	3.311	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(O)c1	587882650	IVTVIQJPHXCVPK-UHFFFAOYSA-N	350.201	3.115	30	1	FGEF	
C[C@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)n1cc([N+](=O)[O-])cn1	587276648	NMDQDLYLKFBBJW-SSDOTTSWSA-N	350.260	3.167	30	1	FGEF	
Cc1cnc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881423	LKKAOIWFMGSFBP-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
C#CCN1C(=O)N(Cc2cccc(Cl)c2)S(=O)(=O)c2cscc21	5827986	FUIYMCQHTCWDRF-UHFFFAOYSA-N	366.851	3.166	30	1	FGEF	
CC(=O)/C=C(\C)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O	13782236	JQWZMVNIOBTXBZ-IURSYISVSA-N	353.418	3.344	30	1	FGEF	
C[C@H](O)C[C@@H](C)c1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O	2356570799	WIBDCAWHCQGGBZ-NEPJUHHUSA-N	358.390	3.280	30	1	FGEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@](C)(C(=O)OC)[C@H]1[C@H]3C(=O)OC	2356647136	CDZKHHKZGGMPOC-FBMAUTSOSA-N	374.477	3.317	30	1	FGEF	
CCOC(=O)c1ccc(NC(=S)N/N=C(\CC)c2ccccn2)cc1	38822248	YQFBTDOAQLXIPH-RCCKNPSSSA-N	356.451	3.359	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	95618838	KQYLOJBPZSTTRA-FQNPWDSYSA-N	360.494	3.199	30	1	FGEF	world
COc1ncc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896747	YCLVTTHREMKSOE-UHFFFAOYSA-N	367.207	3.247	30	1	FGEF	
NNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1	587893979	NGLVILRERQUINI-UHFFFAOYSA-N	366.223	3.129	30	1	FGEF	
Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)cc(C#N)nc21	1772582186	SYARYCQHPDAUEB-UHFFFAOYSA-N	351.841	3.175	30	1	FGEF	
C=C1C(=O)O[C@H]2/C=C(/C(=O)O)CC/C=C(/C)C[C@@H](OC(=O)/C=C(\C)CC)[C@H]12	17119834	ILNNCSSDKBHGFO-GPUGSFNJSA-N	374.433	3.494	30	1	FGEF	
N#Cc1cnc(-c2cccnc2)nc1N1C[C@@H]2C[C@H]1CN2c1cccc(F)c1	1911582164	JQKOPVBTPUJVHP-OALUTQOASA-N	372.407	3.017	30	1	FGEF	
CN(c1cncnc1)c1cc(Cl)nc(NC(=O)c2cccc(C#N)c2)c1	96175679	GITCKLOSLAQQFT-UHFFFAOYSA-N	364.796	3.417	30	1	FGEF	
Cc1cnc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890121	QJKBYKCUZNVNIH-UHFFFAOYSA-N	368.651	3.456	30	1	FGEF	
N#Cc1nc2nc(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc-2[nH]c1C#N	587158977	UHMQBBAYLQJQRP-UHFFFAOYSA-N	368.331	3.333	30	1	FGEF	
Cc1nc2ccc(C(=O)N=C(N)N)cc2c(-c2c(F)cc(F)cc2F)c1C	168318505	XAVJTAQYWJVSJU-UHFFFAOYSA-N	372.350	3.350	30	1	FGEF	
C=C1CC[C@H](C(C)C)C=CC[C@](C)(O)C[C@H](O)[C@H](O)C(=C)CC[C@H]1O	2356418037	VWTJAPTYTKEMSK-ADAARDCZSA-N	352.515	3.115	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@H](Cc1ccc3c(c1)OCO3)[C@@H]2C	2356444880	MTLJGULDLAKMRZ-PJUBBZNESA-N	354.402	3.347	30	1	FGEF	
CC(O)=CCC(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)O)=C[C@]2(C)[C@@H]1C	2356469592	SZDSURZVHOBVSW-NPPSGXECSA-N	362.422	3.343	30	1	FGEF	
CC1=C2OCCCCCCN3C(=O)[C@](O)(c4ccccc43)[C@]2(C)SC1=O	71330013	CVNNRCWXVMIRLB-WOJBJXKFSA-N	373.474	3.118	30	1	FGEF	
C=C1CO[C@@H]2c3c(O)ccc(O)c3[C@@H]3OC(=O)[C@@H]4CC[C@H]5[C@H]1CC[C@@]25[C@H]43	2356838571	MBHXPROXDIPXFX-JKLZKCGNSA-N	354.402	3.376	30	1	FGEF	
COC[C@@H]1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(CO)O[C@H]3C[C@H]21	238751350	QKXORDKWURSOJS-OSXZSMGISA-N	364.482	3.167	30	1	FGEF	
N#Cc1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587148668	JWPMRWRPUIUIKT-CYBMUJFWSA-N	352.344	3.229	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1S(C)(=O)=O	587917097	ASWLUYMTLRQUKR-UHFFFAOYSA-N	365.794	3.060	30	1	FGEF	
CCCC[C@]1(CC#N)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962630027	HCJXBCVQZCQXPS-GOEBONIOSA-N	356.344	3.483	30	1	FGEF	
O=C1C2=C(O[C@H](Cn3cc(-c4ccccc4)nn3)C2)C(=O)c2ccccc21	1772647111	VXZVCVJHGXMSPP-AWEZNQCLSA-N	357.369	3.067	30	1	FGEF	
CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1	13683334	GJFAJGZOLWWKBV-UHFFFAOYSA-N	352.333	3.343	30	1	FGEF	
COc1cc(/C=C/C(=O)c2ccc(-n3cncn3)cc2)cc(OC)c1OC	8446804	PCXZWUIANQFHQF-RUDMXATFSA-N	365.389	3.189	30	1	FGEF	
CCN(CC)CCS/C(=N/O)C(=O)c1ccc(Br)cc1	101801917	HIAQPDOJCPPYGF-JQIJEIRASA-N	359.289	3.495	30	1	FGEF	
CCc1ccccc1-c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1	28528244	IMVWNOGCPXNEIR-UHFFFAOYSA-N	361.467	3.157	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2cccs2)cc1CN1CCOCC1	40917508	NTZUBBVFKFIIDQ-SNAWJCMRSA-N	359.447	3.191	30	1	FGEF	
COc1cccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O	98083299	BBEFMTYZQSXGRN-VXLYETTFSA-N	373.386	3.257	30	1	FGEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)Nc1ccc(N)cc1	299834360	LGFUOUISOAJVEJ-VRRKSFJCSA-N	354.450	3.386	30	1	FGEF	
COc1ccc(-c2cc(C(=O)NCCCCCCS)n[nH]2)cc1OC	653705307	KATIKUFCGSOWFA-UHFFFAOYSA-N	363.483	3.314	30	1	FGEF	
C#C[C@]1(C(OCC)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21	587797308	WHCSRILLAMEOSL-DIFFPNOSSA-N	370.262	3.350	30	1	FGEF	
CCOC(=O)[C@@H](O)c1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)c1	587900692	PPICGAHNYPLYPF-IBGZPJMESA-N	374.820	3.354	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1N1CCOCC1	587900952	SOHSEISNYCYGSO-UHFFFAOYSA-N	355.821	3.398	30	1	FGEF	
Cc1cc2c(cc1Cl)S(=O)(=O)OC(c1ccc([N+](=O)[O-])cc1)=N2	1856777	FXPROPLOHFMILP-UHFFFAOYSA-N	352.755	3.354	30	1	FGEF	
COC(=O)[C@]1(C=O)CCC[C@]2(C=O)[C@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@H]21	59588338	LJLAEZBPAANDEF-UJYBSYEXSA-N	358.434	3.309	30	1	FGEF	biogenic,in-vitro
COC1=CC(=O)c2c(COc3c(F)cc(F)cc3F)c(C)n(C)c2C1=O	28864328	WHOCAVSCTQCZHE-UHFFFAOYSA-N	365.307	3.239	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1N	587903732	OFGBKONLSLRVDR-UHFFFAOYSA-N	360.753	3.025	30	1	FGEF	
COc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCC#N)c1	587430172	SFBSNBYIMLOHPU-QRWLVFNGSA-N	351.358	3.095	30	1	FGEF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587233871	WDNBUCWJDOQKRC-KBPBESRZSA-N	351.410	3.467	30	1	FGEF	
O=C1CS/C(=N/N=C\c2c[nH]c3ccccc23)N1C(=O)c1ccccc1	1857762933	PLVTYICQGWZMSM-VDXQQSIMSA-N	362.414	3.274	30	1	FGEF	
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1OC(C)=O	7992533	OLDTWKJGJZXYRD-HBMCJLEFSA-N	370.445	3.154	30	1	FGEF	
CCOC(=O)c1oc2c(Cl)c(Cl)c(OC(C)=O)c(C#N)c2c1N	71317686	DWPSSBOVBMTJCN-UHFFFAOYSA-N	357.149	3.295	30	1	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3[C@@](C)(COC=O)CCC[C@]23C)C1=O	238752779	WUSXICAXGZEJEJ-RVHYNSKXSA-N	356.418	3.379	30	1	FGEF	
C=C(C)[C@H]1Cc2c(O)cc3occ(-c4ccc(O)cc4O)c(=O)c3c2O1	66124162	HHQAAUSMOBNXFL-MRXNPFEDSA-N	352.342	3.456	30	1	FGEF	biogenic
N#Cc1cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1O	587187162	CMLDXFWCGBIHSN-UHFFFAOYSA-N	359.139	3.478	30	1	FGEF	
N#C/N=C(\N)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)n1	103074256	VHVSFMOJDXBDKG-OKILXGFUSA-N	363.421	3.078	30	1	FGEF	
O=[N+]([O-])c1cccc(/N=C2/N=CCC(c3cccc(Cn4cncn4)c3)=N2)c1	103550302	PLQVWKCQWFFUFJ-NMWGTECJSA-N	373.376	3.186	30	1	FGEF	in-vivo
C=CCNC(=O)C(C)(C)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1	28953371	OEHDNUKQAKVLRC-MRXNPFEDSA-N	351.450	3.366	30	1	FGEF	
C[C@@H]1Oc2c(O)c3c(c(O)c2[C@@H]1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]13C	2356656823	ZBOBUWDPMWUBSY-AOQILEINSA-N	360.406	3.388	30	1	FGEF	
C=C(C)[C@@H](OC(=O)CC(C)C)[C@@H](O)c1c(OC)ccc2ccc(=O)oc12	14611076	WQQMKMAPSKCSDK-RBUKOAKNSA-N	360.406	3.369	30	1	FGEF	biogenic
C=C1[C@H]2CC[C@@]3([C@H]1O)[C@@H](C2)[C@@]12CCC[C@@](C)(CN(/C=C/O)C1)[C@H]2C[C@H]3O	238745857	FTQRXKFOEBGLHT-CCILUZPSSA-N	359.510	3.222	30	1	FGEF	
CCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC	96086140	SZDORSKCYIOHRW-HOOHWIHRSA-N	353.503	3.454	30	1	FGEF	
CN(c1ccc(OCCCC(=O)NO)cc1)c1ncnc2ccccc12	653737492	MGPSFMYVFDFUJS-UHFFFAOYSA-N	352.394	3.062	30	1	FGEF	
C#C[C@]1(C(OCC)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21	587797310	WHCSRILLAMEOSL-GTNSWQLSSA-N	370.262	3.350	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCN(Cc3ccc(C#N)cc3)CC1)O2	587395174	LBHDOZTUXRFHBX-UHFFFAOYSA-N	361.445	3.449	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c2nc(C(N)=S)cn2c1	587919629	RKHYLCIBDPMORE-UHFFFAOYSA-N	355.850	3.339	30	1	FGEF	
COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	587385215	AQMMCGXXFGBAHU-VBKZILBWSA-N	358.438	3.420	30	1	FGEF	
O=C1C=CN(CCc2ccccn2)C(=O)[C@@H]1Cc1c(F)cccc1Cl	957634024	JDYMXTIALXLYGC-OAHLLOKOSA-N	358.800	3.201	30	1	FGEF	
C=C1c2ccc3c(c2C[C@@]12c1cc(O)c(OC)cc1CCN2C)OCO3	14616089	JOCZITYCUXJNFR-NRFANRHFSA-N	351.402	3.082	30	1	FGEF	biogenic,in-vitro
CO[C@]1(C#CC(O)(c2cccs2)c2cccs2)CN2CCC1CC2	28563233	CHFVEWGLPHGQML-GOSISDBHSA-N	359.516	3.160	30	1	FGEF	
COC(=O)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356681134	HXJJCRWMCLCVNI-FCAWPTKZSA-N	372.461	3.056	30	1	FGEF	
NC(=S)N/N=C(/c1cccc(Br)c1)c1c(F)cccc1F	45391122	BSLHGVXHIOPZFK-UYRXBGFRSA-N	370.222	3.313	30	1	FGEF	
N=C(N/N=C/c1cnc2ccccc2c1)N/N=C/c1cnc2ccccc2c1	653738921	SUKVAZKOQXSRRE-BKHCZYBLSA-N	367.416	3.265	30	1	FGEF	
COc1cc(/C(=N/O)c2noc(-c3ccc(F)cc3)n2)cc(OC)c1OC	653755986	PQIYMCUVHIZPNM-QNGOZBTKSA-N	373.340	3.128	30	1	FGEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(=O)OC)c1	587900850	RJRFCPRNVQVBPF-UHFFFAOYSA-N	358.777	3.322	30	1	FGEF	
COc1cc(C#N)ccc1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732288	ZBAMXIKPCQJMNG-WBVHZDCISA-N	360.335	3.302	30	1	FGEF	
COc1ccc(Nc2c(N/N=C/c3ccc4ccccc4n3)c(=O)c2=O)cc1	1857763268	FKBGYIZDZKMEFP-WSDLNYQXSA-N	372.384	3.029	30	1	FGEF	
COc1cccc(-n2nc(C)c3c(N/N=C(/C)c4ccncc4)ncnc32)c1	63291504	MMXTYLZRZDGJDX-CFRMEGHHSA-N	373.420	3.364	30	1	FGEF	
C/N=C(\O)c1cccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)c1	74386204	HJELMXLEMBAGRV-UHFFFAOYSA-N	358.401	3.490	30	1	FGEF	
C=CCN1[C@@H](CC(C)C)COc2cccc(N3CCCC3)c2S1(=O)=O	96020499	BUUBQDKDEGRKHB-INIZCTEOSA-N	364.511	3.271	30	3	FGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C\COC(C)=O	238763234	SXCPIOVGCCQDRJ-NXIDYTHLSA-N	374.389	3.026	30	1	FGEF	
O=C(N[C@H](C(=O)NO)c1ccccc1)c1ccc(C#Cc2ccccc2)cc1	96910105	KHJVWCHVQMYPRJ-NRFANRHFSA-N	370.408	3.063	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1	238788752	WRQBJZIBMWWKAO-ZOOQSLMQSA-N	352.471	3.203	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CNO)cc1	587885192	XROZAJHDPQSTPT-UHFFFAOYSA-N	363.244	3.183	30	1	FGEF	
CC[C@H](C)C(=O)C1=C(O)[C@](O)(C(=O)/C=C/C(C)C)[C@H](CC=C(C)C)C1=O	1642676574	NSXFYBTVDGTYNT-ZYYJXAQQSA-N	362.466	3.481	30	1	FGEF	
O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1	5940561	NYHCSOVKRIJXDS-HNNXBMFYSA-N	353.250	3.304	30	1	FGEF	
C[C@H]1C[C@@H](C)CN(C[C@@H](O)CO/N=C(\Cl)c2nc3ccccc3o2)C1	169298762	RAYBYLNFQKRJTQ-QMKFHLGVSA-N	365.861	3.084	30	1	FGEF	
Cc1c(C(=O)Nc2ccc3ccccc3n2)nnn1-c1ccccc1C#N	1857565499	TWEXRDJPZKBFFO-UHFFFAOYSA-N	354.373	3.248	30	1	FGEF	
COc1ccc(Oc2ccc(CN(C)c3nc(=N)c(C#N)c[nH]3)cc2)cc1	1857576357	BATOAWLJESHPCJ-UHFFFAOYSA-N	361.405	3.198	30	1	FGEF	
CCC(=O)NC[C@@H](C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	113413819	KRFKEFQOTAPCSF-MRXNPFEDSA-N	363.461	3.437	30	1	FGEF	
COc1cc(CCN[C@@H](C)COc2c(C)cc(C#N)cc2C)ccc1O	66166938	GKIDLBVWTBEGLO-INIZCTEOSA-N	354.450	3.489	30	1	FGEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C	238760514	CGPVZAXPDUNVCK-QWJHBKARSA-N	358.434	3.090	30	1	FGEF	
C=CC[C@]12C[C@@H](OC)C(=O)C=C1O[C@@H](Cc1ccc3c(c1)OCO3)[C@@H]2C	238740591	UECRXYJPHAONDL-ZDWFJGAWSA-N	356.418	3.427	30	1	FGEF	
C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)c1ccco1	653792855	CGJOXVQZDHTEAB-UNEKJRSWSA-N	358.379	3.043	30	1	FGEF	
COC(=O)C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C(C)C	587874671	FJCGRAJYFVQZQS-UHFFFAOYSA-N	354.233	3.165	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N(C)C)c(Br)n1	587910483	DGXGYJCBANALBD-UHFFFAOYSA-N	366.646	3.367	30	1	FGEF	
Cc1csc([C@@](O)(Cc2nc3ccc(C#N)cc3[nH]2)C(F)(F)F)n1	587094156	LGNKRGLFBJRUQH-AWEZNQCLSA-N	352.341	3.192	30	1	FGEF	
Cn1c(=O)[nH]c2cc(C#CCN3CCC(Cc4ccccc4)CC3)ccc21	13813199	ITOPMTGVJBWGKJ-UHFFFAOYSA-N	359.473	3.173	30	1	FGEF	
C#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1	6278187	HWYZUVMLNSBBOR-CAOOACKPSA-N	365.458	3.270	30	1	FGEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCC3)cc2)nc1C	1857582558	XJJSOTZPTFNTDN-LPYMAVHISA-N	356.499	3.316	30	1	FGEF	
O=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2ncncc21	103274471	KCBJHRZWVZWRTD-UHFFFAOYSA-N	353.687	3.437	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(Oc3cncnc3)nc2)cc1	113412072	GEXSIMFLEUMMMS-MRXNPFEDSA-N	372.428	3.131	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CC1	95896233	PTIQMDSIRHZSKU-AQNXPRMDSA-N	350.393	3.082	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2[nH]c(=N)ncc2C#N)cc1	587906913	YWCNZTNTQSSQAR-UHFFFAOYSA-N	360.804	3.490	30	1	FGEF	
COc1ccc(NC(=S)N/N=C2\CCc3cc(OC)c(OC)cc32)cc1	1772620664	VEYULRIPRWXOMS-LTGZKZEYSA-N	371.462	3.349	30	1	FGEF	
CC[C@H](C)/C=C(C)\C=C\C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1	6412263	AYCHHMYWQIVWMV-ZHFAZIFASA-N	360.450	3.257	30	1	FGEF	
COc1cc(C=CC(O)=CC(=O)C[C@@H](O)c2ccc(O)cc2)ccc1O	2356518603	VWXOCQKDEKTFRM-LJQANCHMSA-N	356.374	3.254	30	1	FGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(C)=CCOC(C)=O	2356613653	SXCPIOVGCCQDRJ-RTBURBONSA-N	374.389	3.026	30	1	FGEF	
C=C1CC[C@@H](O)C(C)(C)[C@H]1CC=C(CC(=O)c1cc(O)ccc1O)C(=O)O	2356849883	PNCGUZLTHFCOFM-QFBILLFUSA-N	374.433	3.425	30	1	FGEF	
COC[C@H](C)N/C(=N\O)c1ccnc(Oc2cccc3cnccc23)c1	72186490	ZPLCBIHTMKXSHA-ZDUSSCGKSA-N	352.394	3.182	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]1O	40847723	ZWWROLFBGFHLTP-DLBZAZTESA-N	356.809	3.215	30	1	FGEF	
CN(CCc1ccoc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	82052160	LMWLGOOZRUJSMO-NBIPDHRESA-N	373.493	3.281	30	1	FGEF	
C[C@@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C	24717536	JNFDOAWABJMHIM-LXGOIASLSA-N	362.422	3.375	30	1	FGEF	biogenic
CCOC(=O)/C=C\c1c[nH]cc(C#Cc2cc(Cl)ccc2OC)c1=N	587908417	UWPCVIQQTMFEAK-TWGQIWQCSA-N	356.809	3.132	30	1	FGEF	
C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1	14688760	OVOAWDOEFJNCGI-WKOQKXSESA-N	353.418	3.204	30	1	FGEF	
C=C1CC[C@]23C(C(=O)OC)=CCC[C@H]2[C@]12C[C@H](c1ccoc1)O[C@H]2O[C@H]3O	169336336	BQEWXAMCMSCDQX-YBZCJVABSA-N	372.417	3.248	30	1	FGEF	
CCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O	169636820	CZIKRZNENJXZEE-JKSUJKDBSA-N	353.440	3.485	30	1	FGEF	
CCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O	101065473	MKCHJXBWTZMWFJ-KBXCAEBGSA-N	372.458	3.455	30	1	FGEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1coc2ccccc12	28871220	BMFMJWQFQVDCKQ-VCHYOVAHSA-N	373.390	3.304	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCCC3)c2)cc1	113409222	JITHAYFRYAXLEX-GOSISDBHSA-N	374.484	3.390	30	1	FGEF	
C[C@]1(/C(N)=N/c2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1	28821052	RQTMVBSXSFBGOO-GFCCVEGCSA-N	363.265	3.236	30	1	FGEF	
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@@]1(C)O)C(=O)O	2356549486	DALKZRGHPUNZEX-HNBVOPMISA-N	350.455	3.269	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1C=C2[C@](C)(CC1)CC[C@@H](OC(=O)C(C)=CC)[C@]2(C)O	2356627169	ZCPRNEVHUGEDDK-AXNOTKAXSA-N	362.466	3.481	30	1	FGEF	
Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)o1	219309074	WPUSIXGXCBPYHG-CLWJZODNSA-N	367.424	3.086	30	1	FGEF	
COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(C#N)cc2)s1	39329401	YKBSZNVWCSNIIE-UHFFFAOYSA-N	366.402	3.346	30	1	FGEF	
Cc1ccccc1-c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82065228	SUDUTHFBZUIHNR-FQEVSTJZSA-N	363.461	3.446	30	1	FGEF	
CCCCCCCCCCC/C=C(\C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O	43469824	GOQDTDAWLLFRIT-MHTWXKDQSA-N	351.487	3.399	30	1	FGEF	
O=C(CCCCc1cn(Cc2cccc(-c3ccccc3)c2)nn1)NO	96907676	HPBLAPCMXKCTJG-UHFFFAOYSA-N	350.422	3.212	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1C#N	95898055	BSUDBHASFVKNIG-XUVXKRRUSA-N	353.466	3.416	30	1	FGEF	
COc1cc2c(cc1O)C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)C2	653787763	VNKSRQJKUPRWRD-NTUHNPAUSA-N	356.374	3.249	30	1	FGEF	
COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587898349	GPOVCADXPXDWEE-UHFFFAOYSA-N	355.246	3.169	30	1	FGEF	
CN1C(=O)C[C@@H]2CN[C@@](CCC#N)(c3cccnc3Cl)c3cccc1c32	963024826	MBZXFCFSDNEGOQ-ZUOKHONESA-N	366.852	3.336	30	1	FGEF	
CCOC(=O)N1c2cc(F)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F	14943972	LOXAGEOJXOMYDR-MRXNPFEDSA-N	370.302	3.455	30	1	FGEF	
O=C(NO)c1ccc(CN2c3ccncc3Sc3ccncc32)cc1	1857602175	FDVBTHSWEDEFOZ-UHFFFAOYSA-N	350.403	3.399	30	1	FGEF	
N#C[C@@H](c1ccnc(NCCc2c[nH]cn2)n1)c1nc2ccccc2s1	28966726	ZXQRSRUXXGBKRC-ZDUSSCGKSA-N	361.434	3.119	30	1	FGEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)c2ccccc2)C=C1C	2356747227	YXAKTOTYMULXBG-PWRODBHTSA-N	366.505	3.411	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=C(OC)C1=O)O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	13460504	UYSCLBYXRATPGF-ZXNZOMRRSA-N	370.401	3.451	30	1	FGEF	biogenic
CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(Br)cc1	82153272	ALESDOGQCXHMSJ-ATVHPVEESA-N	357.204	3.035	30	1	FGEF	
CC(=O)c1occc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880509	OXWXFWCCPPBBLN-UHFFFAOYSA-N	350.201	3.499	30	1	FGEF	
COc1ccc(CCN2C=CC(=O)[C@@H](Cc3ccccc3)C2=O)cc1OC	957728364	KWLMYFLEORVIOS-GOSISDBHSA-N	365.429	3.030	30	1	FGEF	
CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCC#N	4049589	NJWYDAYYRJIGDG-UYAOXDASSA-N	363.417	3.207	30	1	FGEF	
O=C(/C=C/c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1	59544389	RJWZFWUEDSEBNZ-JEKNQQKASA-N	352.386	3.138	30	1	FGEF	
C[C@H](C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1	43020007	BEFAEFLFXOZVJY-SECBINFHSA-N	367.293	3.422	30	1	FGEF	
CCN/N=C(\C)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1	96169110	VGPBHIXDGRAZJG-DHRITJCHSA-N	362.412	3.341	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CC1	95897459	XLLSPCYKEUQAJE-YEKHMCODSA-N	358.441	3.446	30	1	FGEF	
COC(=O)c1ccc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386770	MCPJDCRQJIMNKR-FQEVSTJZSA-N	350.374	3.138	30	1	FGEF	
COc1cc2c3c(c1)O[C@](C=O)(c1ccccc1Br)[C@@H](C2)C3=O	587414560	WHHXJWKDUMYIEE-SCLBCKFNSA-N	373.202	3.300	30	1	FGEF	
COC(=O)c1ccc([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587428475	OTAMQUPBYWBZCX-IIBYNOLFSA-N	363.369	3.038	30	1	FGEF	
COc1cc(C(=O)/C(C#N)=N/Nc2ccccc2F)cc(OC)c1OC	1857764164	HYAUJBHPKHHTBM-HYARGMPZSA-N	357.341	3.026	30	1	FGEF	
C=C(C)[C@H](OC(=O)CC(C)C)[C@@H](O)c1c(OC)ccc2ccc(=O)oc12	14611072	WQQMKMAPSKCSDK-OALUTQOASA-N	360.406	3.369	30	1	FGEF	biogenic
CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccc(OC)cc1	43443155	FADRQBZMENHUGU-INIZCTEOSA-N	373.386	3.322	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(Cl)c(Cl)nc3[nH]2)C1=O	587039948	YGKPXPHCERDBBK-QMMMGPOBSA-N	357.222	3.057	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(CCC(=O)O)nc1C(F)(F)F	587914297	ALPKFQMGEVEGBT-UHFFFAOYSA-N	372.730	3.438	30	1	FGEF	
N#C/N=C(/NCCCCNc1ccccn1)NCCSc1ccccc1	169327596	HLDXQMQDJIEKFI-UHFFFAOYSA-N	368.510	3.082	30	1	FGEF	
O=C(O)CCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2	238786377	WYOWZEHRYUNHFL-UHFFFAOYSA-N	361.353	3.238	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cncc(Br)c1CO	587907629	DTXKENZKSNEIKX-UHFFFAOYSA-N	352.615	3.398	30	1	FGEF	
N#Cc1cccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	587150230	QSJBWJJKZNPAKC-CYBMUJFWSA-N	352.344	3.229	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnn(S(=O)(=O)c2ccccc2)c1	587919513	PNKRAOLXGNLGOX-UHFFFAOYSA-N	372.833	3.182	30	1	FGEF	
Cc1ccc(Cc2c(N)nn3c2N[C@H](c2ccccc2)[C@H](C#N)C3=O)cc1	958004460	AKRHCCHYANYXDM-ZWKOTPCHSA-N	357.417	3.311	30	1	FGEF	
Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](CC(=O)N4CC[C@H](C#N)C4)CC3)c12	1911573525	KPXXFEZEPOYJNU-RBSFLKMASA-N	367.453	3.008	30	1	FGEF	
C=C(C)[C@H](O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O	14819493	UGBJBPPUHGPDNB-MRXNPFEDSA-N	354.358	3.056	30	1	FGEF	biogenic
COc1cc2oc(C)cc(=O)c2c(O)c1C[C@@H](C)C1=CC(=O)C[C@@H](C)O1	13385315	GFQUJIAHKWWWGM-GHMZBOCLSA-N	358.390	3.256	30	1	FGEF	biogenic
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccccc1[N+](=O)[O-]	45287604	AZERFNFOCUWMHL-IBGZPJMESA-N	364.357	3.361	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/C/C=C(\C)[C@@H](O)C1	40936238	NULPWFRFJXKLME-BJLPOFMISA-N	366.498	3.051	30	1	FGEF	
C=C(COC(C)=O)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C\C	238780578	YQWQVUUCNNQEDF-NFTRUMFPSA-N	374.389	3.026	30	1	FGEF	
N#Cc1nc(Cl)cc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587041661	OOBORUXZETUCJE-ZFWWWQNUSA-N	355.854	3.429	30	1	FGEF	
COc1cc(OC)c([C@H]2C3=C(C[C@@H](C)CC3=O)OC(=N)[C@@H]2C#N)cc1OC	169688793	RBXJOJHTHSBDHW-GLUANWCPSA-N	370.405	3.196	30	1	FGEF	
COc1cc2c(cc1OC)C1=C(c3cccc(Cl)c3)C(=O)C(=O)N1CC2	27901651	XRMSICKSARMBCF-UHFFFAOYSA-N	369.804	3.193	30	1	FGEF	
O=C(NO)[C@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1	28765859	FITUVVFFBFMCGF-CQSZACIVSA-N	360.282	3.320	30	1	FGEF	
CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)S	27206978	YHIHBFWTEDMUPR-PXNSSMCTSA-N	371.550	3.371	30	1	FGEF	
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C=C/[C@@H]1C	238736933	VQMQSHWECMHQGS-MLSHSHHQSA-N	364.482	3.258	30	1	FGEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(=O)O	261498802	VUDYWBBYQWVFAG-QWIUFLRCSA-N	374.477	3.149	30	1	FGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OCC(=O)O	587899898	JGDNNWGLTPIRPD-UHFFFAOYSA-N	374.776	3.033	30	1	FGEF	
O=C(C#CCO)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1	13682398	TVQHGTHLBVLBIA-UHFFFAOYSA-N	370.771	3.100	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@@]2(C)O[C@@H]2C1	2356400537	BUGWIYVUMIYWKH-WSTLGDPDSA-N	350.455	3.412	30	1	FGEF	
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/C=C/c3ccco3)S2)cc1	28888854	IBEJDGTZOLHISK-RPGBBNPCSA-N	374.443	3.093	30	1	FGEF	
CC=C(C)C=CC=C(C)C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356720334	XMOQETPWKRKSLF-KRWDZBQOSA-N	353.418	3.283	30	1	FGEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C	34986903	ULUPCAPHDJLPHI-ZRDIBKRKSA-N	372.513	3.485	30	1	FGEF	
O=C(CO[N+](=O)[O-])Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1	73198622	SFSTUVDSNPSDTA-XCVCLJGOSA-N	360.753	3.383	30	1	FGEF	
C#CCOc1cccc(Cl)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963474553	WFWPNDOCBOZPJX-LIRRHRJNSA-N	371.820	3.054	30	1	FGEF	
COc1ccc(/C=C\C(=O)c2c(O)cc(OC)c(OC)c2OC)cc1OC	209422441	YYGVWBCOVUSNQT-VURMDHGXSA-N	374.389	3.331	30	1	FGEF	
C=C[C@]1(C)C[C@H](OC(=O)C=C(C)CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C(=O)O	2356287018	BTMQCZIWDOXBJF-GAOXESHGSA-N	374.433	3.205	30	1	FGEF	
COc1c2c(c(C(C)(C)[C@@H]3CO3)c3oc(=O)ccc13)OC(C)(C)[C@@H]1O[C@@H]21	101815025	VWOFNMIGHNNDCW-WQRJOSILSA-N	358.390	3.089	30	1	FGEF	
CCCCCCCC=C(C)[C@H](O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)OC	2356462480	SZDORSKCYIOHRW-KSZLIROESA-N	353.503	3.454	30	1	FGEF	
C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ncccc21	28821623	MDOTWCVOBVDABA-UHFFFAOYSA-N	372.432	3.390	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)c(Cl)c1	587918277	KBIJYHMAHHHTHZ-UHFFFAOYSA-N	356.230	3.049	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1c(Cl)cccc1Cl)C2	13474707	XYFMPZJEELAGIL-CZRIZNNFSA-N	362.264	3.404	30	1	FGEF	
COCOc1c(O)cccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1	168456524	PICKMZKKETZPOJ-MKICQXMISA-N	368.385	3.335	30	1	FGEF	
CN1CCC(N(C)c2nc(N3CCC[C@H]3CC#N)c3sccc3n2)CC1	1911576143	RXKWJTKISNQUDN-HNNXBMFYSA-N	370.526	3.104	30	1	FGEF	
C[C@@]1(/C(N)=N/c2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1	28821050	RQTMVBSXSFBGOO-LBPRGKRZSA-N	363.265	3.236	30	1	FGEF	
COc1c(OCC=C(C)C[C@@H](O)[C@@H]2OC2(C)C)ccc2ccc(=O)oc12	2356462094	FZOMPLAKFHKKTO-KUHUBIRLSA-N	360.406	3.055	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356525620	VSGTWMOZGFNRPM-FQPQFWPCSA-N	360.494	3.055	30	1	FGEF	
N=c1c(Cl)c[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888064	FOXGHIAMUJVZHA-UHFFFAOYSA-N	368.651	3.165	30	1	FGEF	
C[C@H](O)[C@@H](C)NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1	584629391	FPGXZVGYCYRHFR-KGLIPLIRSA-N	361.401	3.398	30	1	FGEF	
C[C@@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	29126926	PFBMGLARFXVPTE-GANFFNEQSA-N	364.323	3.024	30	1	FGEF	
Cc1cc(C)c2c3c(n(Cc4ccc(C(=O)NO)cc4)c2c1)CCN(C)C3	84596156	YVDHMFIIZSEMKV-UHFFFAOYSA-N	363.461	3.413	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1	95589199	KEPLBUUTAQCZOE-AWEZNQCLSA-N	373.460	3.429	30	1	FGEF	in-vitro
N#CN/C(=N/CCSc1ccccc1)NC[C@@H]1CC[C@@H](c2cnc[nH]2)C1	653871624	MMZLYDNVAYWZLR-HZPDHXFCSA-N	368.510	3.102	30	1	FGEF	
N#Cc1nc(Cl)cc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12	587174223	GVGPPCUMFJIUEZ-LLVKDONJSA-N	354.776	3.346	30	1	FGEF	
Cc1csc(C(=O)N[C@]23CCC[C@](C#Cc4cnccn4)(CC2)C3)n1	205001700	FRHHXDWXZUUUBW-RBUKOAKNSA-N	352.463	3.116	30	1	FGEF	
COc1ccc([C@@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)c(OC)c1	103693368	PPLJTANDGIGBDA-GOSISDBHSA-N	350.378	3.443	30	1	FGEF	
C=CCNC1=N[C@@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(C)N1C	199422514	ZDNPTHCSWQRVLY-HNNXBMFYSA-N	367.371	3.271	30	3	FGEF	
CC(C)CCn1ccc(N2CCN(c3ccccc3)CC2)c(C#N)c1=O	299823169	KLHJHSNJATWQEL-UHFFFAOYSA-N	350.466	3.093	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N(C)C)cc1C	587918224	HNJXVQLPLCNSAJ-UHFFFAOYSA-N	363.866	3.307	30	1	FGEF	
N#Cc1cc(O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878427	CMBXPMIQAUXEGL-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccc(C(=O)O)o2)c1	587909099	JEPJKYQNVLNFJK-UHFFFAOYSA-N	356.765	3.284	30	1	FGEF	
N#Cc1ccc([C@@]2([C@@H]3CCC[C@H]3C(=O)O)NCCc3ccc(O)cc32)cc1	963339787	BZEPMQSUMKLPPD-KNKQGSTJSA-N	362.429	3.154	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	14584771	OOIYDCZXWGFDDL-KBBJJIJMSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
N[C@H](COc1cncc(C#Cc2cccnc2)c1)Cc1c[nH]c2ccccc12	14957390	PKRAZUPHRJJDNX-FQEVSTJZSA-N	368.440	3.307	30	1	FGEF	
O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1	578809	NTWPNMLRTBRVIB-IAGOWNOFSA-N	352.544	3.163	30	1	FGEF	
C[C@@](CCc1ccc(C2=CCCCCC2)cc1)(C(=O)NO)S(C)(=O)=O	112935776	VTYNJHSKPAICEB-LJQANCHMSA-N	365.495	3.275	30	1	FGEF	
CCC#CCOC(=O)[C@H](NC(=O)c1coc(-c2ccccc2C)n1)C(C)C	82070322	ZHVRLHKZALHKMY-GOSISDBHSA-N	368.433	3.361	30	1	FGEF	
CC#Cc1cncc(-c2cc(Cl)c([C@@]3(C)CC(=O)N(C)C(=N)N3)s2)c1	95920509	IJYPXSRDUPWKPB-GOSISDBHSA-N	372.881	3.437	30	1	FGEF	in-vitro
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CCS2(=O)=O	587918705	FYSIAJQSXABYNP-UHFFFAOYSA-N	360.818	3.109	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(S)n2N)c1	587918846	LENVCAQOSYVMIJ-UHFFFAOYSA-N	356.838	3.009	30	1	FGEF	
CC1=CC(=O)C=C(C)C12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962705418	NNFFVWOHNOOIDB-OAHLLOKOSA-N	369.314	3.114	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C	253635300	DGTRXIHBJYCFOX-WEVNSJKASA-N	373.493	3.161	30	1	FGEF	
O=C(O)[C@@H]1CCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2F)C1	1857590899	CKATXARGLJNDSE-CHOFVFFHSA-N	374.387	3.389	30	1	FGEF	
Cc1ccc(-n2cc([C@@H]3CC4=C(O3)C(=O)c3ccccc3C4=O)nn2)cc1	1857770875	GWWXPRWBETYVCQ-SFHVURJKSA-N	357.369	3.370	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@@H]4[C@H](C(=O)C=C(C)[C@@H]42)[C@H](C)CO[C@]31C	2356675815	GLBPZQWCAQTCDO-ITDJWYBXSA-N	374.477	3.228	30	1	FGEF	
CCCCCC(=O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)CCCC(=O)O	85588949	KMQGFEBCBYXSPZ-LGJFVLQCSA-N	350.455	3.337	30	1	FGEF	endogenous,in-man
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CC2)[C@@H](CO)N3)cc1	95877447	LTMVENWBOCCKSB-STZQEDGTSA-N	373.456	3.311	30	1	FGEF	
N#Cc1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1	587277039	WUEADHJUUXANJF-UHFFFAOYSA-N	357.163	3.185	30	1	FGEF	
N#Cc1cc(-c2nc3cccc(I)c3[nH]2)ccc1N	587248955	GIRKRYHPSOUZIE-UHFFFAOYSA-N	360.158	3.288	30	1	FGEF	
C#CCN1C(=O)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2ccccc21	587483767	DNAFTORKSIOUBN-QFIPXVFZSA-N	361.397	3.185	30	1	FGEF	
N#Cc1nc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2nc1C#N	587113626	VZPSYWCYNIQOKH-UHFFFAOYSA-N	365.278	3.330	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccnc2-c2ccccc2F)C1	1857589216	GMNAFFXSDVUAQQ-DXRSZSRVSA-N	371.412	3.035	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356449789	YGPVSWCRLPDKIL-BRWVUGGUSA-N	360.406	3.103	30	1	FGEF	
COc1cc(/C=C2\S/C(=N/c3ccc([N+](=O)[O-])cc3)NC2=O)ccc1O	103220015	GLEZKNYIXXUBBC-DHDCSXOGSA-N	371.374	3.201	30	1	FGEF	
CN1O[C@@]2(CC3(CCOCC3)c3ccc(-c4cccc(C#N)c4)cc32)N=C1N	116252392	DGVFBBOFIWQCGC-JOCHJYFZSA-N	374.444	3.022	30	1	FGEF	
C[C@H](O)CCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O	2356560311	RXYQCXVUMLSFHM-XWTMOSNGSA-N	350.455	3.027	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@@]2(C)O[C@@H]2C1	2356628527	WRQBJZIBMWWKAO-RISVGRPXSA-N	352.471	3.203	30	1	FGEF	
O=S(=O)(/N=C(\O)NCCc1ccccc1)c1ccc2ccccc2c1	26489819	QNMZEAYIPGTANT-UHFFFAOYSA-N	354.431	3.275	30	1	FGEF	
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H](CO)COC(C)=O	238784136	FLKBJGSHCRELEP-MSOLQXFVSA-N	360.491	3.126	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2cccc(-c3ccccc3)c2)C1	95597402	CTLOJATUDMBNQU-KMUCBOENSA-N	351.450	3.074	30	1	FGEF	
COC(=O)[C@H]1[C@@H](OC(=O)Nc2cccc(N=[N+]=[N-])c2)C[C@H]2CC[C@@H]1N2C	26376815	ATORMUMQHOYICG-CBBWQLFWSA-N	359.386	3.201	30	1	FGEF	
CCOc1ccc(/C(C)=N/OCc2ccccc2[C@@H](OC)C(=O)NC)cc1	103199205	NMRTYLOUULAGNU-KMUCBOENSA-N	370.449	3.460	30	1	FGEF	
COC(=O)C=C(C)CC[C@@H]1[C@](O)(C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C	2356420635	JAORBPJWIWGMKD-BPERIUBUSA-N	366.498	3.029	30	1	FGEF	
CN(C(=O)Cc1cs/c(=N\c2ccc(C#N)cc2)n1C)c1ccccc1	29124750	ZTJQEKZJPXNKCX-XDOYNYLZSA-N	362.458	3.396	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27438402	RCMKEEXQROBWJI-FMRFCHHCSA-N	358.526	3.380	30	1	FGEF	
COc1ccc(O[C@@H]2[C@@H](O)CO[C@H]2/C=C/C#Cc2ccc(F)cc2F)cc1	253979263	JSKNNMKBTDEFDE-FOFUMIMTSA-N	372.367	3.088	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(O)nc(=N)[nH]c1-c1ccccc1	587903778	YVPRIPWLCLGPKK-UHFFFAOYSA-N	351.793	3.324	30	1	FGEF	
C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)N(C)C)cc2)CC1	28760304	ZLRXCJAKKMCEBR-JOCHJYFZSA-N	363.505	3.281	30	1	FGEF	
C=C(C(C)=O)[C@@H]1CC(=O)c2c(O)c(C(C)C)c(O)c3c2[C@@]1(C)CC(=O)O3	14690259	ZZTRHSUISCWRCE-YBTHPKLGSA-N	358.390	3.136	30	1	FGEF	biogenic
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)s1	82064720	XMMVOCYGOMOHEM-LBPRGKRZSA-N	353.875	3.110	30	1	FGEF	
CCS(=O)(=O)Nc1cccc(C(=O)/C=C/c2ccc(O)c(OC)c2)c1	473115505	TYNGXIGNAGYTNM-VQHVLOKHSA-N	361.419	3.059	30	1	FGEF	
CCCC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2	653854050	XKQNBVAZAFAZFL-FTCCNZMVSA-N	362.389	3.392	30	1	FGEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C2CC2)n1	587885461	JOCGDPCMKWAYFV-UHFFFAOYSA-N	362.260	3.315	30	1	FGEF	
Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(Cl)cc1	5890849	ARDMHMAYBHGBQX-LFIBNONCSA-N	360.804	3.250	30	1	FGEF	
CC(=O)N(C1=C(Cl)C(=O)c2ccccc2C1=O)c1ccc(C(=O)O)cc1	12474196	SLPYZNNPGREBMV-UHFFFAOYSA-N	369.760	3.267	30	3	FGEF	
C=C1[C@H](O)[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@H]2CC[C@@H]1C3	14508980	DKUYNSVJKKPQRW-UMJWFTAKSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
C=C(C)COCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O	27650326	RCEIRBUGBJBKRC-UHFFFAOYSA-N	356.466	3.418	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)Cc2occ(C)c2C[C@@H]2[C@](C)(O)C=CC(=O)[C@]21C	2356793363	KKMZDNFSQNJZNI-NMIHRBCNSA-N	372.461	3.467	30	1	FGEF	
COc1ccccc1COc1nc(C)ccc1/C(=N/O)NCCSC	72101638	RJYSEBZUQZVTFU-UHFFFAOYSA-N	361.467	3.066	30	1	FGEF	
COc1ccc(/C=N/Nc2cc(N/N=C/c3ccc(OC)cc3)[nH]n2)cc1	71333682	UDHGNEWKAMUKKO-ZIOPAAQOSA-N	364.409	3.319	30	1	FGEF	
CCc1ccc(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)cc1	221637809	MWPLGDKTIGIGRS-UHFFFAOYSA-N	350.308	3.076	30	1	FGEF	
C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1	95587602	AGSRVERRNHBLJB-UHFFFAOYSA-N	368.462	3.139	30	1	FGEF	
CC[C@@H](C)C=C(C)C=CC(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356567420	SYRNKUQPFVFKTE-DYVFJYSZSA-N	355.434	3.363	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O	138614874	QMIRFTXAKMDLAF-GIMINZRKSA-N	372.461	3.237	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	261494605	KQYLOJBPZSTTRA-BQGMDZJISA-N	360.494	3.199	30	1	FGEF	world
Cc1cc(Cl)ccc1-n1cccc1-c1nc2nc(C#N)c(C#N)[nH]c-2n1	587066888	UDVUAVUVQCKVQC-UHFFFAOYSA-N	359.780	3.467	30	1	FGEF	
CSc1nc(C)c([C@]2(C)NCCc3c2c(C(C)C)nn3C)cc1C#N	962911082	OMBXCQXTGTXWKU-IBGZPJMESA-N	355.511	3.250	30	1	FGEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C=C(Cl)C(=O)C=C1Cl	963609700	NWPYBBBCCFFIFA-HUTHGQBESA-N	354.233	3.261	30	1	FGEF	
O=C1C(Cl)=C(Cl)C(=O)c2c(I)cccc21	1857633218	KTWZQJOYLNNQCE-UHFFFAOYSA-N	352.942	3.359	30	1	FGEF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(CO)=CC(=O)[C@@H]1C(C)(C)CCC[C@@]12C	2356447935	JTWXGYVXGUKABZ-HZEGPAAWSA-N	364.482	3.191	30	1	FGEF	
CCOC(=O)Nc1cc2c([nH]c(=S)n2/N=C/c2ccccc2)c(N)n1	27722292	ORLSBLOFKSDTGS-GIJQJNRQSA-N	356.411	3.127	30	1	FGEF	
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1Cl	29039290	KBVLEFMPBGNUPK-UHFFFAOYSA-N	352.825	3.276	30	1	FGEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@@]2(O)OC	2356555437	VJVYNSZAZOHVBT-LEGHAOFOSA-N	370.489	3.124	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1	2356613289	GJRRBURMULHWIH-TYVGYZLZSA-N	352.858	3.253	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CC1	95896239	PTIQMDSIRHZSKU-XUVXKRRUSA-N	350.393	3.082	30	1	FGEF	
CC(C)NC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO	95898139	GQNJFXBZXQABNJ-AABGKKOBSA-N	367.424	3.263	30	1	FGEF	
C=CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C	14990627	JWALJPBXQISKNV-UHFFFAOYSA-N	359.433	3.042	30	1	FGEF	
N#C[C@@H]1C(=N)OC2=C(C(=O)CN(Cc3ccccc3)C2)[C@@H]1c1ccccc1	169728018	AJNQELVQDIDITE-FXAWDEMLSA-N	357.413	3.256	30	1	FGEF	
O=C(/C=C/c1cc(O)ccc1[N+](=O)[O-])CC(=O)CCc1ccc(O)cc1	116760451	HYLYNRZZDOQOGG-XBXARRHUSA-N	355.346	3.180	30	1	FGEF	
Cc1ccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccccc2)cc1	29038253	XOPVZUDHILCAMI-ANDUYWROSA-N	367.430	3.308	30	1	FGEF	
CCC(C)=CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	2356483634	RIPDZKCUAKRGFN-BAPHQFHRSA-N	358.434	3.298	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2oc3cc(Cl)ccc3c2=O)[C@@H]1O	40899493	LSWVRWFSRJQEKB-SJORKVTESA-N	370.792	3.241	30	1	FGEF	in-vitro
CCN(C)c1ncc(C(=O)NCc2ccccc2)c(-c2ccc(C#N)cc2)n1	82158847	XVAWZKJAISJSPG-UHFFFAOYSA-N	371.444	3.401	30	1	FGEF	
COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N(C)C(C)C)n2)cc1	82067291	SMCLZDAMJOXLEG-ZDUSSCGKSA-N	356.430	3.231	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(\C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238777681	YGPVSWCRLPDKIL-CPZCFPSDSA-N	360.406	3.103	30	1	FGEF	
Cc1nnc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n12	587891160	QGBZIWBZQLFFEG-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
C/C(=N/NC(=N)O)C1=C(O)[C@@H](c2ccccc2)N(C2CCCCC2)C1=O	169295895	XTSDHFSMTOQJIB-YQODDJSKSA-N	356.426	3.173	30	1	FGEF	
O=C(O)C[C@@H]1[C@@H]2C=C[C@@H]3C(c4ccc5c(c4)OCO5)=CC(=O)[C@@H]4C[C@@H]1[C@H]2[C@@H]34	2356733472	XUGZSQAHEIOBCL-LKWKMGGZSA-N	364.397	3.157	30	1	FGEF	
O/C(=N\Cc1ccccc1)c1csc([C@H](O)c2ccc3c(c2)OCO3)n1	82078746	VXQAGRPIAMABSA-QGZVFWFLSA-N	368.414	3.458	30	1	FGEF	
COC1=C(C)C(=O)C(/C=C(\CCCCc2cccnc2)C(=O)O)=C(C)C1=O	43335029	JWDZOYQBAAAPRE-LFIBNONCSA-N	369.417	3.194	30	1	FGEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894389	HLWWWCPPIVLCEP-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](C#N)c1nc4ccccc4[nH]1)[C@@H](C2)C3=O	587437169	FDEQCBNRMFBGAL-DGCWBMGLSA-N	359.385	3.385	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]ncc2c1	587889024	QKTOQFZEOPDGCS-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
CC(C)c1nn(C)c2c1[C@@](CC#N)(c1cccc(OC(F)F)c1)NCC2	962922012	VHLHXLRFCNWZLE-LJQANCHMSA-N	360.408	3.448	30	1	FGEF	
N#Cc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCC[C@@H]3N)cc2)c1	1772606988	SXZPZXJTWPGYTE-FKBYEOEOSA-N	372.472	3.294	30	1	FGEF	
O=c1cc(-c2ccccc2)oc2cc(OC[C@@H]3CO3)cc(OC[C@@H]3CO3)c12	1857745179	RZEWIOZSINTPGY-CVEARBPZSA-N	366.369	3.015	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@](C)(CCC[C@@H]1C)[C@@H]2OC(=O)CC(C)C	2356614261	NMFJAXNNHKLGQZ-GAKBJEAPSA-N	350.455	3.410	30	1	FGEF	
CC[C@H](C)C=CC=C(C)C(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356719510	ADNIFNLUSXUEGM-SUMWQHHRSA-N	355.434	3.363	30	1	FGEF	
C=CC[C@@H]1CC=C(OC)[C@]2(OC)[C@@H]1O[C@H](c1ccc3c(c1)OCO3)[C@]2(C)O	2356760430	JIZRZKFBXUNTLD-GYLNFWRQSA-N	374.433	3.118	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@@H]2CCCC[C@@H]2O)cc1	72100888	RKWKRKJLYUIXRX-MSOLQXFVSA-N	355.438	3.465	30	1	FGEF	
N#Cc1ccc([C@@H](c2ccc(O)c(Br)c2)n2cncn2)cc1	40428701	FCWRPKMHVLOWPB-INIZCTEOSA-N	355.195	3.256	30	1	FGEF	
C=CCOc1cc(OC)c(/C=C2\SC(=O)NC2=O)cc1Br	299839393	RDSZCIWEGVFDRZ-SDQBBNPISA-N	370.224	3.346	30	1	FGEF	
C#CCOc1ccc(OC)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587437862	ARTMGSMTDOKPND-IIBYNOLFSA-N	350.370	3.205	30	1	FGEF	
COc1cc(C#N)c(OC)n1CC1CCN(Cc2ccc(F)cc2)CC1	587946018	IJECOXIONFRKHA-UHFFFAOYSA-N	357.429	3.428	30	1	FGEF	
N#Cc1c2n(c3c(NCCN4CCc5ccccc5C4)ncnc13)CCCC2	13559620	QCPOQIPQWGDZNY-UHFFFAOYSA-N	372.476	3.109	30	1	FGEF	
CC(C)Nc1ncc(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1	1857620250	OGHPOGBIFGGUDI-UHFFFAOYSA-N	373.407	3.495	30	1	FGEF	
C=CC[C@@H]1[C@H]2C[C@@H](CN1C)[C@H]1CCCCN1[C@H]2C1=CN(C(C)=O)CCC1	2356396516	NGYQGPQSBNFVQF-POHUPDAJSA-N	357.542	3.262	30	1	FGEF	
C[C@@H]1CC/C(=N\Nc2ccc3ccccc3c2)c2ncc(C(=O)O)c(=O)n21	100761874	VGWIHPOVZVOUDY-IUVPMCSASA-N	362.389	3.266	30	1	FGEF	
COc1cccc([C@@H](NCc2cccc(C(F)(F)F)c2)C(=O)NO)c1	28767887	IYKKEQAOCAUDMF-OAHLLOKOSA-N	354.328	3.050	30	1	FGEF	
COc1cc(C(=O)/C=C/c2ccc([S@](C)=O)cc2)cc(OC)c1OC	29570801	CWLGDUSDSLYUOQ-CZNRWDAFSA-N	360.431	3.346	30	1	FGEF	
COC(=O)[C@]1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)[C@H]2C)CN1	33913686	UOOWXIRWAHGOBJ-FYSMJZIKSA-N	373.452	3.343	30	1	FGEF	
CN(CC#Cc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1)c1ccccn1	40413689	PXAWWPNIQSYFSW-FQEVSTJZSA-N	359.429	3.239	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(=O)/C2=C/N(C)C)N1	587743525	WUQPSCCJQSICNH-JGUUILEOSA-N	367.262	3.126	30	1	FGEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21C=C(Cl)C(=O)C=C1Cl	963609705	NWPYBBBCCFFIFA-XYZCENFISA-N	354.233	3.261	30	1	FGEF	
CN1C(=O)C[C@@H]2CN[C@](CCC#N)(c3cccnc3Cl)c3cccc1c32	963024824	MBZXFCFSDNEGOQ-XCLFUZPHSA-N	366.852	3.336	30	1	FGEF	
CO/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1	13607835	FNILUMSXQRNRNV-SXGWCWSVSA-N	374.389	3.297	30	1	FGEF	
CC(C)n1ccnc1/C=C/C(=O)/C=C/c1cnc(N2CCOCC2)s1	1857643733	FAFKJWNAVVCITG-GGWOSOGESA-N	358.467	3.053	30	1	FGEF	
CC(=O)Nc1cccc(-c2ccc3cnn(-c4cncc(C#N)n4)c3c2)c1	1857757449	CHKHBCJTHHYJSV-UHFFFAOYSA-N	354.373	3.313	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@H]2CO1	2356613287	GJRRBURMULHWIH-KUHCZUTFSA-N	352.858	3.253	30	1	FGEF	
N=C(NOC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc2nonc2c1	653762980	RGKQPCUGFCUFJS-UHFFFAOYSA-N	365.271	3.320	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cnc1C(N)=O	587903148	LENUSIHKNDGROQ-UHFFFAOYSA-N	365.614	3.005	30	1	FGEF	
NCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883882	CDYFAIHPIRVNBE-UHFFFAOYSA-N	361.272	3.205	30	1	FGEF	
Cc1oc2c(C)c(O)c3c(c2c1C1(C)OCCO1)C(=O)C=C(Cl)C3=O	1616140	XMNXAWUNRUTKRX-UHFFFAOYSA-N	362.765	3.476	30	1	FGEF	
CC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	113255493	HDGFVXFUSINQIO-HZPDHXFCSA-N	350.466	3.154	30	1	FGEF	
C[C@H]1O[C@@H](n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	38318321	VCPHVVYPLPHWOW-YKURBOOJSA-N	361.612	3.112	30	1	FGEF	
CCCC#Cc1ccc([C@H]2[C@H]3CN(CC4CC4)CCCCN3[C@H]2CO)cc1	95873392	RIISOTGEFCRHCA-SGNDLWITSA-N	366.549	3.473	30	1	FGEF	
C/C=C/c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)NC2CCCCC2)[C@H]1CO	95871968	BCTZQPQYYBICNB-AOQLPDFWSA-N	353.466	3.414	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2ncc(C(=O)O)c2N)cc1	587906590	MUXSSUAXSDVUPV-UHFFFAOYSA-N	367.792	3.215	30	1	FGEF	
C[C@]1(C#N)CC[C@@H](F)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	204957032	BNQKJGJUAUXQSY-HNJNHCNJSA-N	359.380	3.458	30	1	FGEF	
C=CCOc1c2ccc(C(=O)NCc3ccccc3OC)cc2nn1C	8801887	SMLYCPBSJLOVPD-UHFFFAOYSA-N	351.406	3.077	30	3	FGEF	
C=CCCCC[C@H](C)CCCC=CC#C[C@H](OC)C(=O)OC[C@H](O)CO	2356789786	DSHVFFJHFLQPPI-ZCNNSNEGSA-N	366.498	3.010	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2sc3ccccc3c2=O)[C@@H]1O	40403149	GJQJTYIOQHZRSN-SJORKVTESA-N	352.415	3.056	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccc(C)cc2)[C@@H]1C#N	95871717	IEFJNMCWRRYQFG-HBMCJLEFSA-N	363.461	3.434	30	1	FGEF	
CC(=NNC(=N)O)C1=C(O)[C@H](c2ccccc2)N(C2CCCCC2)C1=O	299810718	XTSDHFSMTOQJIB-INIZCTEOSA-N	356.426	3.173	30	1	FGEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587883109	WOMXIAUCONTYAU-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
C=CCN1c2cc(OC)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F	14943941	FVVHENWIXWYFLI-QGZVFWFLSA-N	350.340	3.354	30	1	FGEF	
CC(C)N/C(S)=N\[C@@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21	169725093	WQCYUBYHVJUJKZ-CABCVRRESA-N	366.487	3.122	30	1	FGEF	
Cc1ccc(N/C(S)=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1	5812469	CULDHYYMEIEVRH-PFONDFGASA-N	366.489	3.230	30	3	FGEF	
COC1=C/C(=C/c2c(-c3ccccc3)[nH]oc2=O)C=C(Br)C1=O	12733532	JXYZMBURJUGYMR-JXMROGBWSA-N	374.190	3.410	30	3	FGEF	
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(C)=O	13783118	OLDTWKJGJZXYRD-HKBOAZHASA-N	370.445	3.154	30	1	FGEF	
N#CCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1	14966839	XTYXVKODEATOOO-ZDUSSCGKSA-N	367.268	3.236	30	1	FGEF	
O=C(O)[C@@H]1CCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2)C1	1857551586	ACRHSNXUBOGPIH-QLPFJNHISA-N	356.397	3.250	30	1	FGEF	
N#Cc1ccc2nc(CO[C@@H]3CN(Cc4ccccc4)C[C@H]3F)[nH]c2c1	2356302404	UPBJQGTVIHBEDU-VQIMIIECSA-N	350.397	3.174	30	1	FGEF	
C=C1CC[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@H]2O[C@H]3O	2356332167	BQEWXAMCMSCDQX-VKUJXVDISA-N	372.417	3.248	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@H]2CCCC[C@@H]2O)cc1	72100889	RKWKRKJLYUIXRX-ROUUACIJSA-N	355.438	3.465	30	1	FGEF	
CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(=N)N3)c(Cl)s2)c1	95574205	BIJGCEOIVVAQBS-SFHVURJKSA-N	372.881	3.437	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O	95554732	ICCGXMCPJFKETB-CYBMUJFWSA-N	354.358	3.056	30	1	FGEF	biogenic
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C@@H]2C#N)cc2c1OCO2	169688946	LIJBJSDCMCMPAW-BZNIZROVSA-N	368.389	3.298	30	1	FGEF	
C#CCCNCCc1cc(OC)c(Br)cc1Br	103269931	ZRIKSXBRUNXLPC-UHFFFAOYSA-N	361.077	3.376	30	1	FGEF	
COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NC[C@H]1CCCO1	72101636	HHBFVUZNDZPKHN-OAHLLOKOSA-N	371.437	3.404	30	1	FGEF	
COc1ccc([C@H]2/C(=C\c3ccc(O)c(O)c3)C(=O)c3cccn32)cc1O	653718381	YSSULCVGNRKDCX-PCLFDXGNSA-N	363.369	3.483	30	1	FGEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)OC	587903898	UMDCUQMAPGAWAW-UHFFFAOYSA-N	358.777	3.322	30	1	FGEF	
COC(=O)[C@]1(C#N)[C@H](C)C(=O)N(Cc2ccccc2)[C@@H]1/C=C/c1ccccc1	206021168	LIKJLMOLEPMUGY-RDIVJVLOSA-N	374.440	3.430	30	3	FGEF	
O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2cccc(F)c2F)C1	1857567068	NHEXPBNUZOWSGJ-AQXNZCSYSA-N	374.387	3.389	30	1	FGEF	
CC[C@H](C)CNc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	113414243	NSGJIXWMOQEMMO-IRXDYDNUSA-N	364.493	3.402	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@](C)(CC(=O)O)[C@@H]1CCC(C)=C(C)C(=O)O	2356652005	KZCDZOUEHCXSSP-OFOOFNNBSA-N	364.438	3.422	30	1	FGEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC=C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	38424254	OAQOMMAQCRZTLU-KCNLDMQWSA-N	372.461	3.416	30	1	FGEF	
COC(=O)[C@H](C#N)C1=C(Sc2ccc(C)c(C)c2)C(=O)C(C)=C(C)C1=O	43523809	AYOUIUASBYIUFE-OAHLLOKOSA-N	369.442	3.451	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nc(C=O)n(C)c1Br	587911736	PBNJVSRGNYWGSK-UHFFFAOYSA-N	353.603	3.057	30	1	FGEF	
C[C@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1	587189212	ZTIKMTYEBLALHZ-GFCCVEGCSA-N	354.435	3.107	30	1	FGEF	
CCc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)n2n1	58590567	HYYUKOFECUYUJI-KRWDZBQOSA-N	374.492	3.279	30	1	FGEF	
N#Cc1c(Cl)cccc1COc1cccc(C(=O)/C=C(\O)C(=O)O)c1	101504991	UHSFVZURMGPHIX-IUXPMGMMSA-N	357.749	3.500	30	1	FGEF	
Cc1ccc(Cn2cc(C(=O)C3=C(O)C(=O)OC3)c3c(O)cccc32)cc1	64528254	JCMBGHGWOLJGDV-UHFFFAOYSA-N	363.369	3.255	30	1	FGEF	
Cn1c(CO[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2F)nc2ccccc21	2356589804	SYZIYWCQKVQBDR-FXAWDEMLSA-N	364.424	3.184	30	1	FGEF	
C=C1[C@@H]2CC[C@@H]3[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@]3(C2)[C@@H]1O	85912289	DKUYNSVJKKPQRW-GBBCETDASA-N	350.455	3.322	30	1	FGEF	in-man
O=C1C=CC2(C=C1)OC(=O)C(c1ccc([N+](=O)[O-])cc1)=C2c1ccccc1	299821598	LAHAOXZYTURRBQ-UHFFFAOYSA-N	359.337	3.496	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=C2C=C(Br)C=C[C@@H]2NN1	587912640	MEYIEBQOBCADIR-HNNXBMFYSA-N	363.642	3.279	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccc(O)cc2)N1	587830560	DDQRENWQEHUTIQ-BMLIUANNSA-N	364.214	3.271	30	1	FGEF	
COc1ccc(NC2=CC(=O)C(Nc3ccc(OC)cc3)=CC2=O)cc1	2022448	IPVQVWWHIYQFKZ-UHFFFAOYSA-N	350.374	3.147	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)O[C@@H](C(C)(C)O)C2	2356376247	PUJSPQKGZNTZCR-GOSISDBHSA-N	370.401	3.077	30	1	FGEF	
C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]21C	2356397928	KLHULEAAWYWJOL-QQOOJZLOSA-N	374.477	3.335	30	1	FGEF	
CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2N)s1	28821898	VFCWKZFPARAKJK-ZDUSSCGKSA-N	373.478	3.429	30	1	FGEF	
N#Cc1c(N)nc(Nc2ccc3oc(=O)ccc3c2)nc1-c1ccccc1	72116628	RIDXZDUCUFNDJP-UHFFFAOYSA-N	355.357	3.447	30	1	FGEF	
C=CCN1[C@H](CC(C)C)COc2cc(N3CCCC3)ccc2S1(=O)=O	96020496	OQPXINOBSDXGOX-QGZVFWFLSA-N	364.511	3.271	30	3	FGEF	
CCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	96905545	KEHAJIGTQHDQRY-AYJWMTRPSA-N	355.456	3.002	30	1	FGEF	
O=C1Nc2ccc(NC(=O)C3CC3)cc2/C1=C1/Nc2ccccc2/C1=N\O	653850124	YQMFNWQNASFQAE-PLWLMNJCSA-N	360.373	3.002	30	1	FGEF	
NC(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1	586910803	SOCWQLKUXLOEMC-HXUWFJFHSA-N	369.465	3.311	30	1	FGEF	
CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587040587	OMYFFYCPKGMRIC-AWEZNQCLSA-N	355.423	3.289	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc(C#N)cn2)N1	587774224	UGUOVWDMGYOSQZ-ABKXIKBNSA-N	361.218	3.048	30	1	FGEF	
N#Cc1ccc(COc2ccc3c(=O)cc(N4CCOCC4)oc3c2)cc1	13677000	YVXINVZLYKYZSK-UHFFFAOYSA-N	362.385	3.080	30	1	FGEF	
CC1=CC=CC(=O)O[C@H](CO)CC=C[C@@H]2CCC[C@H](CC=CC(=O)C1)O2	1857551439	OYNYFOHGKUIEPJ-UFYCRDLUSA-N	360.450	3.196	30	1	FGEF	
COc1cc(NS(=O)(=O)c2ccc(F)c(C#N)c2)c2ncccc2c1	35000861	RIWVSCSJAFFIOX-UHFFFAOYSA-N	357.366	3.055	30	1	FGEF	
CCOc1ccc(Nc2c(C)c(NCCCN)c(C#N)c3ccnn23)cc1	45314862	SBFZESJTMWGVBW-UHFFFAOYSA-N	364.453	3.417	30	1	FGEF	
CC(C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)[C@H](O)CC[C@@]12C	85925747	BKRYNIDYZDMZFQ-GSDQLPOLSA-N	362.422	3.374	30	1	FGEF	biogenic
N#Cc1cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1N	587250147	UPESCXTYKAVYSK-UHFFFAOYSA-N	358.155	3.354	30	1	FGEF	
COc1ncc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881722	YGSJMMKPVRQMMQ-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
C=C(NN=C1SCC(=O)N1CC(=O)c1cccs1)c1cccs1	958026466	KXPVJEGGPCCOAJ-UHFFFAOYSA-N	363.489	3.099	30	1	FGEF	
Cc1cc(C)c(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	101507493	HMFZQFDQRMYRTB-HJIPDZNASA-N	354.410	3.038	30	1	FGEF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1)C(=O)O	29545734	WTOUTMLLIMSOGX-LZQZEXGQSA-N	371.502	3.366	30	1	FGEF	
C=C1CO[C@@H]2c3c(O)ccc(O)c3[C@@H]3OC(=O)[C@@H]4CC[C@@H]5[C@H]1CC[C@@]25[C@H]43	2356838574	MBHXPROXDIPXFX-TUTUCJECSA-N	354.402	3.376	30	1	FGEF	
CCC(CC)CN(CC)Cc1c(C)nc2cc(/C=C/C(=O)NO)ccn12	140988705	KCMZJLZWWJVOEP-CMDGGOBGSA-N	358.486	3.419	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)C[C@H](OC(=O)CC(C)C)[C@@H]12	238740446	QUXRIHQIOTWOIB-BDNONVQCSA-N	362.422	3.183	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C3C)/C=C(/C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	257375293	AFBZZDSPQOILGX-JSNHKHKLSA-N	374.433	3.000	30	1	FGEF	biogenic
C=C[C@]1(C)CC[C@@H]2[C@](C)(C[C@H](O)[C@H](C(C)(C)O)[C@@]2(C)CCC(=O)OC)O1	85690844	RVQIZLRIVISTLI-ZAKGLVCHSA-N	368.514	3.228	30	1	FGEF	biogenic
Cc1nn(-c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)c(C)c1Cl	587065828	YSOKWXWIZPZERN-UHFFFAOYSA-N	374.795	3.219	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CC(O)C2)cc1	587905948	NVHWSOOOHJAVKT-UHFFFAOYSA-N	356.805	3.226	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)([C@H]2CCOC2)N1	587730615	GMDXCRDMCOSQDN-XAGWURHQSA-N	353.235	3.268	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C(=O)O)nn2)cc1	587907168	GBGMWTXTGQRFIT-UHFFFAOYSA-N	353.765	3.027	30	1	FGEF	
CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887478	OTFSJLLDNXHENL-UHFFFAOYSA-N	363.244	3.498	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)C[C@H](C(=O)O)C2	963193900	MIOVPDRASWJCAS-ZEYPLWLESA-N	374.440	3.459	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)/C=C/[S@@](C)=O)[C@@H]2C	100775851	PUIKQNUXMJPABH-BITLRAJXSA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	100067200	IOPBGRHISQTQKP-SCSLQUBESA-N	360.406	3.103	30	1	FGEF	biogenic
COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)c1occ2c1[C@]3(C)CCC2=O	15266379	PMWOBGBLDUHMIY-OAQYLSRUSA-N	362.337	3.016	30	1	FGEF	biogenic
COc1cc(/C(=N/O)c2nc(-c3ccc(C)cc3)no2)cc(OC)c1OC	653692098	FDYRLKKPRJCWRA-PGMHBOJBSA-N	369.377	3.297	30	1	FGEF	
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccc(F)c(F)c2)cc1	653788938	FINCYFHAYKNFPV-MRXNPFEDSA-N	362.376	3.341	30	1	FGEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O	587880229	HUCNBFFMNWOUKI-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)[C@H](S)CCc1ccccc1)C(=O)O	13737336	KMDATCKYERUNCW-KFKAGJAMSA-N	371.502	3.366	30	1	FGEF	
C=CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O	13738800	ZLXLRGIPBJBSAL-IBGZPJMESA-N	354.494	3.247	30	1	FGEF	
COc1ccccc1N1CCN(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)CC1	15987830	PDICYFOXVGFINZ-MOSHPQCFSA-N	374.828	3.413	30	1	FGEF	
C[C@@H]1CN(C(=O)CC(C)(C)C)CCN1C(=S)Nc1ccc(C#N)cc1	1857604288	DULPNOJMUNNVJN-CQSZACIVSA-N	358.511	3.224	30	1	FGEF	
CC(C)NC(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(C#N)c2)cc1	100094385	XZCRHKDOEKZDMI-WKCHPHFGSA-N	360.461	3.083	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H](Cc1ccc3c(c1)OCO3)[C@H]2C	2356444878	MTLJGULDLAKMRZ-GTXQTCRKSA-N	354.402	3.347	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@H]2c4ccc(O)cc4O[C@H]2O3)O1	2356613644	SNZADWQDGYHTOB-KRYHZZBUSA-N	352.342	3.055	30	1	FGEF	
COc1cc(OC)c(C(=O)C=C(O)c2ccc3c(c2)OCO3)c(OC)c1	2356711768	WGOHQWRDEQYATJ-UHFFFAOYSA-N	358.346	3.223	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2oc3ccc(Cl)cc3c2=O)[C@@H]1O	40899992	YDJWTBLKEBGBOJ-SJORKVTESA-N	370.792	3.241	30	1	FGEF	
CCOC(=O)c1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)c1ccc(C#N)cc1	587646523	DVHJRGCPRORILU-UHFFFAOYSA-N	363.329	3.355	30	1	FGEF	
C=C(C)[C@@H]1[C@H]2OC(=O)CC[C@]1(C)c1c(O)c(O)c(C(C)C)c(O)c1C2=O	14817260	XWEKTYHXTIZEIO-GBLZOACLSA-N	360.406	3.279	30	1	FGEF	
Cc1ccc(C#CC23C[C@@H]4C[C@H](C2)CC(NC(=O)c2cnccn2)(C4)C3)cn1	205038160	QXYBUVLJWXHUMM-MGAZVUHYSA-N	372.472	3.301	30	1	FGEF	
C[C@@H](COC(=O)c1ccccc1O)CC1=C(O)C(=O)c2ccccc2C1=O	101021244	CBKIRYWVFYZBDY-GFCCVEGCSA-N	366.369	3.467	30	1	FGEF	
Cc1cccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)c1	29038235	FJVNAGOIJAPIMT-SSINPHCUSA-N	367.430	3.308	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@H]12	2356628860	IHTPDLSMQBZELS-JAYZULETSA-N	350.455	3.435	30	1	FGEF	
N#Cc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1	221946035	JWUJKDBUINGJME-KRWDZBQOSA-N	361.184	3.278	30	1	FGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccc(O)cc2)N1	587830521	CSSXAZKNJSDILP-DYZYQPBXSA-N	364.214	3.271	30	1	FGEF	
CC(C)(C)NC[C@@H](O)CO/N=C1/c2ccccc2-c2ccc([N+](=O)[O-])cc21	169332572	KOBNETOSBRCOBI-CINSFREOSA-N	369.421	3.093	30	1	FGEF	
COC1CCN(c2nccc([C@@H](C#N)c3nc4ccccc4s3)n2)CC1	169718883	FOKOBIQTUZASFP-CQSZACIVSA-N	365.462	3.357	30	1	FGEF	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Cl)cc2/C1=N/O	101342034	WCDJQIUXUOOJFW-UJZLGWIISA-N	356.725	3.215	30	1	FGEF	in-vivo
C=C(C)[C@@H](O)Cc1c(OC)cc(O)c(C(=O)C=Cc2ccccc2)c1O	2356716001	ZEXHRYKSZPKMJA-KRWDZBQOSA-N	354.402	3.482	30	1	FGEF	
COc1c(C)c(O)c2c(c1C=O)O[C@H](C)C(C(=O)c1ccccc1)=C2O	2356848017	PBSRSAJTXFBVLX-LLVKDONJSA-N	354.358	3.455	30	1	FGEF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](S)c1ccccc1)C(=O)O	36153578	PZZIXZZTBLTDAE-OLMNPRSZSA-N	357.475	3.496	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1	95897531	SZGIAZFJUSIEGL-HKBOAZHASA-N	364.420	3.472	30	1	FGEF	
COC(=O)Cc1cc2c(cc1C#Cc1cc(Cl)ccc1OC)OCO2	587908118	UJMVASVZHHOVOT-UHFFFAOYSA-N	358.777	3.193	30	1	FGEF	
Cc1nc2[nH]cnc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880605	TZAXEQYVLWVKJH-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
Clc1cccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@H]3C4)c1	13798034	RFJAHAPHRGJPNN-VMZNBEPHSA-N	359.907	3.148	30	1	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ncc(Cl)cc1Cl	103195241	QDXVQAPHXNACRS-KGENOOAVSA-N	368.220	3.064	30	1	FGEF	
CC(C)N(C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C	43062632	IXVHKNHQTOLKED-SFKFPXOQSA-N	353.850	3.225	30	1	FGEF	
Cn1c(-c2ccc3nccnc3c2)c(-c2cccc(CC#N)c2)c(=O)n1C	45351555	LBZALYLMTPFCCE-UHFFFAOYSA-N	355.401	3.067	30	1	FGEF	
CCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O	238735019	IRRNJKVWWBHIHN-IHPCNDPISA-N	354.487	3.460	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Nc2ncnc(=N)[nH]2)cc1	587906819	UCMMUHVSZZYHIP-UHFFFAOYSA-N	351.797	3.090	30	1	FGEF	
Cc1ncnc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880529	PTLRMXSKMCQUPC-UHFFFAOYSA-N	368.651	3.456	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2nnc(C(=O)O)c2C)c1	587904933	DYMPGDRCQMMAQF-UHFFFAOYSA-N	367.792	3.336	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nc(Br)[nH]c1[N+](=O)[O-]	587912112	GQIAVTHXKFJZTI-UHFFFAOYSA-N	356.563	3.142	30	1	FGEF	
C=C(Br)[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962703350	ILNDHGMJIHLRPQ-WDEREUQCSA-N	368.124	3.393	30	1	FGEF	
O=C(CCc1csc(CCc2ccc(Br)cc2)n1)NO	1857593274	UBUNZHKBXQMNHO-UHFFFAOYSA-N	355.257	3.129	30	1	FGEF	
CC(C)(C)c1ccc(CCCN2CCC=C(CCC(=O)NO)C2=O)cc1	64527882	UEZIMWJATWXXDG-UHFFFAOYSA-N	358.482	3.361	30	1	FGEF	
C=C(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(NC)[C@@H]3CC[C@](C)(O)[C@H](NC)[C@@H]32)O1	2356814561	CIWWFQXELAKVEO-IJKXCVAVSA-N	364.574	3.254	30	1	FGEF	
O=C1C=CC2(C=C1)OC(=O)C(c1ccc3c(c1)OCO3)=C2c1ccccc1	299819847	DCUNIDHQJMSTON-UHFFFAOYSA-N	358.349	3.317	30	1	FGEF	
CO[C@@]1(C(C)C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1O	653808151	YHSTXTOJCGPNCO-DMVREMGFSA-N	350.499	3.111	30	1	FGEF	
N#Cc1cccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12	587113311	PNZPHIXXPZUWHE-UHFFFAOYSA-N	369.310	3.155	30	1	FGEF	
COc1cc(C(=O)/C(C#N)=N/Nc2cccc(C)c2)cc(OC)c1OC	1857655535	VQMXAYTWRSKYJL-PXLXIMEGSA-N	353.378	3.195	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(Cl)cc(Cl)c2=O)[C@@H]1O	27556716	GKOOJMYIOTZQIW-CABCVRRESA-N	365.216	3.148	30	1	FGEF	
C[C@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)CC(C)(C)C	82064960	CLTSDXBRUBRBMX-WBVHZDCISA-N	359.470	3.384	30	1	FGEF	
COc1ccc([C@@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccccc2)cc1	95599368	XNLSEVORTQULPN-FQEVSTJZSA-N	371.458	3.346	30	3	FGEF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1	587117308	RJFNPYHIBWTUAP-UHFFFAOYSA-N	350.691	3.379	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CNC2	587887808	AXYUSPGFLKCNEQ-UHFFFAOYSA-N	359.256	3.307	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cn[nH]c2n1	587888751	NEJQWEIUXIDLFE-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
CC[C@H]1Oc2ccc(Cl)cc2N([C@H](C)/C(O)=N/CCCOC)C1=O	4686878	KPKNGSJASUFZBD-BXUZGUMPSA-N	354.834	3.226	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	36189533	RKHXSEWVQGJCRM-TWVDJZNCSA-N	358.526	3.426	30	1	FGEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(OCc2ccccc2)cc1	195523880	RUFNNCJLGSLBCR-NTUHNPAUSA-N	370.213	3.379	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1ccccc1[N+](=O)[O-]	45287602	AZERFNFOCUWMHL-LJQANCHMSA-N	364.357	3.361	30	1	FGEF	
COn1c(-c2ccc(Cc3ccc(C)cc3)c(C#N)c2)nc(C)c1C(=O)O	473154255	FVCJQAMCPONKHJ-UHFFFAOYSA-N	361.401	3.386	30	1	FGEF	
CCOc1ccc([C@]2(C=O)CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587400958	SQEMNBBHJHHJLX-OAQYLSRUSA-N	369.417	3.434	30	1	FGEF	
CC(=O)N[C@H](Cc1nc2cc(Cl)nc(C#N)c2[nH]1)c1ccc(C)cc1	587206361	LNGDMBNSDTZGLO-CYBMUJFWSA-N	353.813	3.211	30	1	FGEF	
N#C[C@@H]1CC[C@@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963192891	PNIGKUPZBSERGF-SXKNGAHQSA-N	358.747	3.477	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H](O)C[C@@]21CCC(=O)O1	169302450	SWDJTKKTXWLNNV-FZXRYFILSA-N	356.462	3.341	30	1	FGEF	
CCCCC/C=C\C[C@H]1/C(=C\[C@@H]2O[C@H]2CCCC(=O)O)C(=O)C[C@H]1O	103159708	HHCKGRLRYHXQJS-SYMNNRNKSA-N	350.455	3.412	30	1	FGEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](C(=O)O)C[C@@H](OC(C)=O)C[C@]43C)(C2)[C@@H]1O	2356832447	JVBCRJSXTQSIBZ-KQXNBBGZSA-N	362.466	3.162	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CC1	95667098	OLGQWMOQCRZOQB-XUVXKRRUSA-N	350.393	3.082	30	1	FGEF	
CCCCCCCCNS(=O)(=O)C[C@@H]1NCc2cc(OC)ccc21	96020227	IJXNHLLLMFVNEH-SFHVURJKSA-N	354.516	3.119	30	3	FGEF	
COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@@H]2CNCCO2)cc1F	149902917	IRARZHZSOOALQE-SFHVURJKSA-N	370.384	3.011	30	1	FGEF	
CC(C)(C)OC(=O)N(Cc1nc2ccc(C#N)cc2[nH]1)C[C@H]1CCCO1	587196622	ALCRGAMPKJWMIB-CQSZACIVSA-N	356.426	3.351	30	1	FGEF	
C#C[C@]1(C(OCC)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21	587791162	ISAUVNCZFHBONA-GTNSWQLSSA-N	370.262	3.350	30	1	FGEF	
C=CC[C@@]1(C)c2c(C)c3c(c(O)c2O[C@@H]1O)C(=O)C(C(C)C)=C(O)C3=O	5116167	WKRCSOAPKREAOF-PMACEKPBSA-N	358.390	3.092	30	1	FGEF	biogenic
CC1(C)O[C@@H]1Cc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	14819505	YJILLRPKQUAGBQ-MRXNPFEDSA-N	354.358	3.297	30	1	FGEF	biogenic,in-vitro
CC(C)NC(=O)c1cc([C@@H]2CCCCN2C(=O)c2ccc(C#N)cc2)on1	61904192	IOAXDBQZZLSJPM-KRWDZBQOSA-N	366.421	3.052	30	3	FGEF	
C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)C[C@@H]1O	29341564	MIFKVSCIPCYASV-JXCXWWAUSA-N	374.433	3.118	30	1	FGEF	
Cc1nc(COc2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)cs1	587020276	LHQHYILYQSMQJA-UHFFFAOYSA-N	373.401	3.107	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1	587906998	BTCVHWBOHBRDGL-KRWDZBQOSA-N	368.820	3.184	30	1	FGEF	
Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cnccn12	587889736	VZNWLHIVFQWDKO-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
CCCCCCCCNC[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857750986	PKWOIKGEBUOZOX-IBGZPJMESA-N	366.456	3.394	30	1	FGEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cccc(Cl)c1	103295974	RRMMGPWIJZAAPT-CMDGGOBGSA-N	359.809	3.294	30	1	FGEF	
CC[C@H](C)C(=O)Nc1cc(N)c2c3c(cc(C(=O)C=COC)nc13)C=N2	2356646983	WGPMNZOTJNILRT-JTQLQIEISA-N	352.394	3.208	30	1	FGEF	
CCCN(C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C	43013725	XYMHKSJVWXJZNC-BPHPCYGNSA-N	353.850	3.226	30	1	FGEF	
O=C(CCCCc1cn(Cc2ccc(Oc3ccccc3)cc2)nn1)NO	96907672	WHYVOYMMRFADTM-UHFFFAOYSA-N	366.421	3.337	30	1	FGEF	
CC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1OC(C)=O	253981730	OLDTWKJGJZXYRD-NJYVYQBISA-N	370.445	3.154	30	1	FGEF	
CN[S@+](=O)(NC(=O)N(C)c1ccc(Cl)cc1)c1ccc(C)cc1	472490971	WIKDROAQGNWJKB-QHCPKHFHSA-O	352.867	3.402	30	1	FGEF	
Cc1cc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2n1	587890694	BIODABKXXIEIRX-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
O=C1C=C/C(=C\Nn2cnn(Cc3ccccc3Cl)c2=S)C(O)=C1	13119281	UFQIKPIAUUVVJG-DHZHZOJOSA-N	360.826	3.124	30	3	FGEF	
CC1(C)CC(=O)c2cc(C#N)c(N3CCN(c4ccccc4)CC3)nc2C1	28967487	YHUCTKBLMNLCQH-UHFFFAOYSA-N	360.461	3.435	30	1	FGEF	
C=C(C(=O)OCCCn1cncn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	73298818	GMKPMKVIEIUMLT-XKQJLSEDSA-N	357.454	3.109	30	1	FGEF	
CC(=O)N1CCC[C@@]1(Cc1ccc(C#N)cc1)C(=O)OCc1ccccc1	49073398	SSXLGUJQULCFLD-JOCHJYFZSA-N	362.429	3.225	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)cc2)cc1	95559484	IVBZEDXONVQDIV-IBGZPJMESA-N	363.413	3.032	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C#N)n1C	587878980	DPIXMGSCAFVOFJ-UHFFFAOYSA-N	360.244	3.222	30	1	FGEF	
CO[C@@H](CC(=Nc1ccccc1)C1=C(O)C(=C(C)C)NC1=O)C[C@H](C)O	2356334884	OWHMOWSDDNPFFS-DZGCQCFKSA-N	358.438	3.171	30	1	FGEF	
N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1ccc(Cl)cc1Cl	28875528	GMYXGLNWLZPYRO-UHFFFAOYSA-N	374.231	3.218	30	1	FGEF	
N#Cc1ccc(N(Cc2ccc(Br)c(O)c2)n2cnnc2)cc1	28701935	WKQPRXJLBFKRFZ-UHFFFAOYSA-N	370.210	3.088	30	1	FGEF	
CCOC(=O)c1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1	28641312	KPVMNYBQVFGPHT-UHFFFAOYSA-N	356.765	3.200	30	1	FGEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@H](C)C(=O)C=CC=C[C@H]1C	2356554362	VQMQSHWECMHQGS-KQHFAPEESA-N	364.482	3.258	30	1	FGEF	
CC(=O)O[C@]12C=C(C)C(=O)C1=C[C@](C)(O)CC[C@@H]1[C@H](C[C@H](C)C2=O)C1(C)C	2356586144	NOEXGDRUUFCERP-QUBSWBGFSA-N	374.477	3.156	30	1	FGEF	
CN1CCN(c2ccc(-c3cnc4[nH]c5ccc(C#N)nc5c4c3)cc2)CC1	68152317	VRCZLPVQUNNREW-UHFFFAOYSA-N	368.444	3.402	30	1	FGEF	
COc1cc(O)c(/C=C/C(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)cc1	210440993	KOWOOXVTWKELMT-GOKBKIRCSA-N	370.401	3.492	30	1	FGEF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cccc(C#N)c4[nH]3)cc12	587037417	INSZIPFUJFWLFA-SNVBAGLBSA-N	364.434	3.182	30	1	FGEF	
N#Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894334	YXXIPRZLJLQBJD-UHFFFAOYSA-N	362.191	3.110	30	1	FGEF	
C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@H](O)CCCCC)[C@@H]1C2	207675579	GNZJIIUXMNGZCY-UUAKPLRMSA-N	360.450	3.235	30	1	FGEF	
CC1=C(CCCCCc2nnnn2CCC#N)C(=O)c2ccccc2C1=O	28469780	KUFOYDRENPUMPX-UHFFFAOYSA-N	363.421	3.085	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(-c2ccccc2)nn1	40847957	RUYXKPSHTCCWFE-NRFANRHFSA-N	371.396	3.472	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1cccc([N+](=O)[O-])c1)[C@@H](C2)C3=O	587430781	BSPZMZKLFHWCOQ-KXBFYZLASA-N	350.330	3.160	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@@H](CO)N(C)C1=O	2356773400	YHKYFYCSTJGMID-LMXOJZOWSA-N	373.493	3.021	30	1	FGEF	
CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)cc2)o1	36476232	RXOKQZOKRXVBIT-UHFFFAOYSA-N	364.405	3.357	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12	14819398	IMRKJXQBGHPNGG-CQSZACIVSA-N	354.358	3.056	30	1	FGEF	biogenic
CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)[C@H]2CO1	238769805	GJRRBURMULHWIH-BXXPNPILSA-N	352.858	3.253	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](O)[C@@H](C#N)CN(C)C	587901851	WTNANNWXGIVBAV-LAUBAEHRSA-N	368.864	3.483	30	1	FGEF	
O=C1C=C(/C=C/c2ccc(O)cc2)N(CCO)[C@H](c2ccc(O)cc2)C1	1772640394	VXFAYZSXQICHCF-CFELJJOWSA-N	351.402	3.003	30	1	FGEF	
CCC(C)(C)/N=C(\NC#N)Nc1ccc(I)cc1	13777072	PSCXSSQRAGJZST-UHFFFAOYSA-N	356.211	3.318	30	1	FGEF	
COc1cc(O)c(C/C=C(\C)CO)c(O)c1C(=O)/C=C/c1ccc(O)cc1	14762522	PAISPFQETXMRRU-HGFFJGHSSA-N	370.401	3.189	30	1	FGEF	biogenic,in-vitro
N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2ccncc2)CC3)cc1	4238125	QCWPLMOXHOOHDF-UHFFFAOYSA-N	374.488	3.472	30	1	FGEF	
Cc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1/N=C/c1ccccc1	73159207	DLCLAEUWPODBTC-SRZZPIQSSA-N	363.808	3.426	30	1	FGEF	
Cc1ccc(/C(=N/O)NC[C@@H]2CCCO2)c(OCc2cccc(F)c2)n1	72101326	GYYDOFBCXZFLAK-INIZCTEOSA-N	359.401	3.013	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CC1	95797308	QGHPJWJSHFMXIA-UFYCRDLUSA-N	350.393	3.082	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C[C@H](O)C2	587888418	METXHHLVKCJGEQ-QGZVFWFLSA-N	374.267	3.163	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(c1ccc(Br)cc1)O2	587372301	PESPVMMBUPGGHX-KRWDZBQOSA-N	360.207	3.399	30	1	FGEF	
COCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)O	587902316	QPVVFWLYIJVBCD-UHFFFAOYSA-N	360.793	3.472	30	1	FGEF	
C=CCNc1nc2ccccn2c(=O)c1[C@@H]1NCCc2cc(Cl)ccc21	963390349	HTTXGVFBLFJNGJ-GOSISDBHSA-N	366.852	3.181	30	1	FGEF	
CCc1n[nH]c(=S)n1/N=C\c1cc(Br)c(OC)cc1OC	15987964	OWZRLLMPBDDLLW-CHHVJCJISA-N	371.260	3.165	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccncc2)cc1OC	169307123	VZLZLHCLGKBUNL-CQSZACIVSA-N	373.460	3.429	30	1	FGEF	
CC(C)(C)CCN[C@@H]1C(=O)C(=O)/C1=C\c1ccc(Br)cc1	28471531	DLHUPHOMJLNNEB-ZVHGMHCTSA-N	350.256	3.379	30	1	FGEF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)([C@@H](C)O)CC2=O	587467554	FBWDQBALRCLSAZ-LRTDBIEQSA-N	351.402	3.458	30	1	FGEF	
C=CCOC(=O)C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587803119	WLOZANMKXCMYHC-QFYYESIMSA-N	356.235	3.457	30	1	FGEF	
Cc1cnn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12	587891075	MJONUYISJNXZIG-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
N#Cc1cccc(-c2nc(N3CCC(C(=O)O)CC3)cc3cccnc23)c1	3960941	IJALVDBOEUTVBN-UHFFFAOYSA-N	358.401	3.469	30	1	FGEF	
C#CCOc1c(OC)cc2c3c1-c1cc([N+](=O)[O-])ccc1C[C@@H]3N(C)CC2	1911574790	LNLWQXMVVFJRDW-KRWDZBQOSA-N	364.401	3.368	30	1	FGEF	
Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3cc(Cl)c(F)cc32)cc1	103206051	AFMNZHQKLCTDJH-UHFFFAOYSA-N	362.817	3.430	30	1	FGEF	
C=CCO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1	103219784	BTCRNBFRUBOUAY-SRZZPIQSSA-N	359.332	3.463	30	1	FGEF	
COc1cc(C(=O)/C=C/c2ccc([S@@](C)=O)cc2)cc(OC)c1OC	29570798	CWLGDUSDSLYUOQ-HJKZNEBBSA-N	360.431	3.346	30	1	FGEF	
CC=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1[C@H](C=O)C(=O)OC	2356670134	AUOFTPXWUVYOOQ-AOIWGVFYSA-N	352.434	3.021	30	1	FGEF	
N#Cc1c(F)c(F)c(NC(=O)c2cc3ccccc3oc2=O)c(F)c1F	38224528	MPYSCOIHEPWMHF-UHFFFAOYSA-N	362.238	3.473	30	1	FGEF	
N#C[C@@H](C(N)=O)[C@@H](S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	36901613	ZTUMRSFHUOBXAC-WCBMZHEXSA-N	357.279	3.017	30	1	FGEF	in-vivo
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(O)C(=O)CO	254071170	QREPSQOWKKIPJJ-YTCDKGRUSA-N	360.494	3.057	30	3	FGEF	
CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2ccc(S(C)(=O)=O)cc12	587650423	LBJZQFAKOVJNQN-UHFFFAOYSA-N	368.414	3.287	30	1	FGEF	
COc1ccc(C)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890312	ZZIJTVXJBPGQBB-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)n1ccnc1	587919392	MXCMJOAUSUTLAA-UHFFFAOYSA-N	372.833	3.182	30	1	FGEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1	204937284	XPMMZDRWKHCEBX-YGRLFVJLSA-N	360.368	3.313	30	1	FGEF	
COC(=O)C1=CC(=O)C[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@@]12C	31161107	QHMGEKQGRQJZHR-ZFCUWQNASA-N	372.417	3.379	30	1	FGEF	
O=C(N[C@@H](C(=O)NO)c1ccccc1)c1ccc(C#Cc2ccccc2)cc1	96909796	KHJVWCHVQMYPRJ-OAQYLSRUSA-N	370.408	3.063	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1	95873394	RIISOTGEFCRHCA-SMIHKQSGSA-N	366.549	3.473	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1N1CCOCC1	587901610	KNHSKIXVGBPGGM-UHFFFAOYSA-N	372.808	3.493	30	1	FGEF	
COC(=O)CCc1ccc2c(c1)C(n1ccc3ccccc31)=CC(=O)C2=O	29563042	NZJGCFHEXCJFQX-UHFFFAOYSA-N	359.381	3.402	30	1	FGEF	
O=C(O)CCCNC(=S)NN=C(Cc1ccccc1)Cc1ccccc1	40881193	UFIRJZZWYBZIND-UHFFFAOYSA-N	369.490	3.157	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1CO	95667355	KHMCBEMQMRBVTH-HSALFYBXSA-N	367.424	3.265	30	1	FGEF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)C(F)(F)C1	587131662	AZPUGWMICFLDTL-GFCCVEGCSA-N	373.363	3.276	30	1	FGEF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](S)c1ccccc1)C(=O)O	13737338	PZZIXZZTBLTDAE-JCGIZDLHSA-N	357.475	3.496	30	1	FGEF	
COc1ccc(C#Cc2ccc([C@H](O)c3oc(C)cc(=O)c3O)cc2)cc1	1857770872	FCQXZUXMIGCRIM-FQEVSTJZSA-N	362.381	3.144	30	1	FGEF	
C=C(C)C=Cc1cccc2c(Cc3c(OC)nc(C)c(=O)n3O)c[nH]c12	2356327853	KJPQZSAWHWXPEI-UHFFFAOYSA-N	351.406	3.459	30	1	FGEF	
COc1ccc(-c2nn3c(-c4ccc(C#N)nc4)cnc3s2)cc1OC	68247391	NJNVCRQDBBXSPC-UHFFFAOYSA-N	363.402	3.409	30	1	FGEF	
CC1=CC(=O)[C@@H]2[C@](C)(C(=O)O)CCC[C@]23C(=O)O[C@H](c2ccoc2)C[C@H]13	2356615144	WPQYOHWTYUVAGM-JCRWAUQASA-N	358.390	3.290	30	1	FGEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1	38147628	RZGMDABPMIFSBV-PYCFMQQDSA-N	358.873	3.298	30	1	FGEF	
C#CCOc1ccc(CONC(=O)c2cc(Cl)c(Cl)[nH]2)cc1OC	71418514	RDHCQEOAYHEBQM-UHFFFAOYSA-N	369.204	3.204	30	1	FGEF	
CC#Cc1cncc(-c2ccc(F)c([C@]3(C(F)F)N=C(N)O[C@H]4C[C@H]43)c2)c1	220656219	PYKIYRAPQBZWOP-SYNHAJSKSA-N	371.362	3.453	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#CC(C)(C)O)s1)[C@@H](C2)C3=O	587451621	KKXBCJVCTNATFD-IFXJQAMLSA-N	354.427	3.368	30	1	FGEF	
CCCC[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962630029	HCJXBCVQZCQXPS-HOCLYGCPSA-N	356.344	3.483	30	1	FGEF	
COc1ccc(C(=O)/C=C\c2ccc(O)cc2)c2c1C[C@H](O)C(C)(C)O2	168281055	BLZMHRPUJFCGIJ-SMTIMMHKSA-N	354.402	3.371	30	1	FGEF	
Cc1csc(C(=O)N[C@@]23CCC[C@@](C#Cc4cnccn4)(CC2)C3)n1	205001659	FRHHXDWXZUUUBW-MOPGFXCFSA-N	352.463	3.116	30	1	FGEF	
COc1ccccc1-c1cn2c(n1)CO[C@H](CNCc1ccc(C#N)cc1)C2	2356356349	AELJRUZFQNMSHW-GOSISDBHSA-N	374.444	3.119	30	1	FGEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@@H](NC(=O)OC)c1ccc2ccccc2c1	7992317	ZLBUXOKGIKETAF-ROUUACIJSA-N	355.390	3.171	30	1	FGEF	
CN(C)/C(Cc1ccccc1)=N/C(=N/c1ccccc1)N1CCOCC1	101471049	SQUDGQXCMCJJQD-VHWNHXCPSA-N	350.466	3.209	30	1	FGEF	
C=C(c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl)C1CCCC1	27895135	XCOHFWRXSYDXQT-UHFFFAOYSA-N	352.221	3.431	30	1	FGEF	
CCOC(CN=Cc1cccc(C=NCC(OCC)OCC)c1)OCC	2356865197	WARYMYCLVRBKOK-UHFFFAOYSA-N	364.486	3.323	30	1	FGEF	
COc1ccc(/C=C/C(=N/NC(=N)N)c2ccc(Cl)cc2)cc1OC	653774587	SPXKWYUYYZCLGN-HMWNBINRSA-N	358.829	3.258	30	1	FGEF	
COc1cc2c(cc1O)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)C2	653787712	DROJONLMTKUQQH-WLRTZDKTSA-N	356.374	3.249	30	1	FGEF	
CCc1ccccc1N/C=c1/c(C)c(C#N)c2nc3ccccc3n2c1=O	100592669	DYOFVMFIAJSRJT-LGMDPLHJSA-N	354.413	3.159	30	3	FGEF	
C/N=C(/NC)SCc1nc2ccccc2c(=O)n1-c1ccccc1C	33828668	NROOGRDLFVWWLO-UHFFFAOYSA-N	352.463	3.133	30	1	FGEF	
C=CCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OCC=C)[C@@H]23)OCO5	73163432	HHUMLACGQZFTEU-FNAHDJPLSA-N	367.445	3.169	30	1	FGEF	
COc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1C	49073029	QOPRUCFRHWGIGD-YPOGWSRFSA-N	365.429	3.357	30	1	FGEF	
O[C@H](CO/N=C(\Cl)c1nc2ccccc2s1)CN1CCCCC1	43023201	GTPYCWICIRTEKV-IBPDABBASA-N	353.875	3.060	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12	586966698	JQDYLOWGHNHLDM-UHFFFAOYSA-N	369.797	3.220	30	1	FGEF	
COC(=O)c1cn2cc(C#Cc3cc(Cl)ccc3OC)c(C)cc2n1	587913093	WRECMZZOJLSSKG-UHFFFAOYSA-N	354.793	3.491	30	1	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccc(O)cc3)CC[C@]12C	3946452	GXDBCPVODZHARW-JLIBIOAPSA-N	360.498	3.371	30	1	FGEF	
CC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)[n+](O)c[c-](-c2ccc(O)cc2)c1=O	103534977	CTVXZPCIKHNFLS-UCFWAISOSA-N	369.417	3.100	30	1	FGEF	biogenic,in-vitro
C=CCNC(=O)[C@@](C=C)(CC)N(C(=O)c1cccnc1)C1CCCCC1	28953391	MYQLCNQQQZQVIK-OAQYLSRUSA-N	355.482	3.494	30	1	FGEF	
Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3ccccn3)nc2c1	84617745	SZBKUTOVHBZBGD-UHFFFAOYSA-N	359.433	3.350	30	1	FGEF	
N#Cc1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1	587260416	XDRBZRHGELGUHI-INIZCTEOSA-N	363.421	3.141	30	1	FGEF	
Nc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1N	586908615	CIFGTCAUSNBTEA-HXUWFJFHSA-N	356.470	3.377	30	1	FGEF	
CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(C#N)c4)nc23)CC1	13523671	NOXKXEGQEYPIPO-UHFFFAOYSA-N	359.433	3.496	30	1	FGEF	
O=C(Cc1ccccc1)NC1=C(c2ccoc2)C(=O)c2ccccc2C1=O	169334566	JBEKRZUBRSOROT-UHFFFAOYSA-N	357.365	3.429	30	1	FGEF	
O=C(CCCCCNC(=O)c1ccc(OCc2ccccc2)cc1)NO	27854810	YBKDMLFWQHJAMJ-UHFFFAOYSA-N	356.422	3.061	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@@]3(C)CCC[C@H](C)[C@@H](C[C@H]12)O3	238748917	NPKWUQFQJZNTGX-GDQXZGJTSA-N	350.455	3.410	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C2CC2)cn1	587889570	OAQGFZNSTFQYAU-UHFFFAOYSA-N	360.244	3.371	30	1	FGEF	
N=c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1	587889860	CNZFSBDFJWRIJH-UHFFFAOYSA-N	368.651	3.165	30	1	FGEF	
Cc1cc(-c2n[nH]c(=S)n2/N=C\c2cc([N+](=O)[O-])ccc2Cl)n[nH]1	13142812	AOQJSHAJGFWZGF-UUASQNMZSA-N	363.790	3.083	30	1	FGEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](C)c2ccccc2)CC1	13833218	ZRHXIDNBBYHAQJ-UTKZUKDTSA-N	362.477	3.293	30	1	FGEF	
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)cc2)cc1)NO	59275501	UCGIRTKSSBPPNP-OGQSDRRVSA-N	366.392	3.164	30	1	FGEF	
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]12C	27443708	PLFAZJPFLYHZOZ-HGDYXINXSA-N	364.482	3.044	30	1	FGEF	
COc1cc(C=CC(=O)c2cc3ccccc3oc2=O)cc(OC)c1O	2356541070	FKODZJQMOSCERW-UHFFFAOYSA-N	352.342	3.412	30	1	FGEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](OC)CC[C@@](C)(O)[C@@H]2O1	49784033	OEUGMHUKLQIMAL-FQOJGSFKSA-N	352.515	3.309	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2cccs2)C1	95598050	UAQGZPIAJNPTLC-REIAIGDLSA-N	357.479	3.135	30	1	FGEF	
Cc1nc(Cl)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888889	CQKJJRYQHMBHNN-UHFFFAOYSA-N	368.651	3.456	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)CN2CCOCC2)cc1	587905889	LWGJONCDNYSNOJ-FQEVSTJZSA-N	371.864	3.114	30	1	FGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(=C\C)COC(C)=O	238746790	QDMKPJRHOAHMJH-DQXFHMTFSA-N	374.389	3.026	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)CN(C)C)cc2)cc1	169706241	IEHPAUATQLYDPI-SFHVURJKSA-N	364.489	3.094	30	1	FGEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C=O)[C@@H]1CCC1=CCOC1=O	2356474523	VZMZFYNASZAKJY-DEPWHIHDSA-N	360.450	3.381	30	1	FGEF	
COc1ccc(C[C@@H](N)c2cc(-c3ccccc3O)nc(N)c2C#N)cc1	28370073	UKEISMOMLMVVOL-GOSISDBHSA-N	360.417	3.159	30	1	FGEF	
CCCCCCCCCCCCO[P@@](=O)(O)OC[C@H](N)C(=O)O	73316122	HCIRXGUTBWFUDB-AWEZNQCLSA-N	353.396	3.453	30	1	FGEF	
COc1cc2c3c(c1OCC#N)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4	473154430	HLYPQNRJSBLLLN-HNNXBMFYSA-N	364.401	3.078	30	1	FGEF	
C#CCOc1ccc2c(=O)c(-c3cc(OC)c(OC)cc3OC)coc2c1	299837726	KMIAXGZXUVYADB-UHFFFAOYSA-N	366.369	3.498	30	1	FGEF	
N#CC[C@]1([C@H]2CCOC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568322	HNEMTHZDJQSEIA-WSXQUGQNSA-N	351.358	3.043	30	1	FGEF	
COC(=O)/C=C\c1ncc(C#Cc2cc(Cl)ccc2OC)cc1OC	587909018	IISIPVIVPUBOMC-CLFYSBASSA-N	357.793	3.338	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C#N)N2CCNCC2)cc1	587905590	AVAZLFQNWATMHR-HXUWFJFHSA-N	365.864	3.218	30	1	FGEF	
COc1cc(OC)c(C(=O)/C=C/c2cccnc2)c(O)c1Br	103222193	JJPCCNKRECLVFV-AATRIKPKSA-N	364.195	3.463	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@H]2C	100775841	PUIKQNUXMJPABH-JFUUXSNXSA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCCC3)[C@H]2CO)cc1	95896014	DRYQKBTZNUWAKS-HKBOAZHASA-N	350.462	3.207	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc2oc3oc4cc(O)ccc4c3c(=O)c2c1O	85999599	WBECQCVTKDJJNI-LBPRGKRZSA-N	368.341	3.289	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1c(Cl)cccc1S(N)(=O)=O	587918430	RKMXLYHDZUQUIN-UHFFFAOYSA-N	356.230	3.049	30	1	FGEF	
C[C@@H]1N(C)C=CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587336929	ANTCEAXKUKOBAM-VTOVKPRRSA-N	367.376	3.046	30	1	FGEF	
CCc1nc(-c2ccc(COc3cc(C(=O)NO)ccc3OC)cc2)no1	1857580502	QPOAETMNZMCWQB-UHFFFAOYSA-N	369.377	3.006	30	1	FGEF	
COC(CN=C(C)c1c(O)n(-c2ccccc2)c2ccccc2c1=O)OC	2356826794	HKINOTRHLLAWLZ-UHFFFAOYSA-N	366.417	3.124	30	1	FGEF	
CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1	587890454	HPBJDSVEYGBMRJ-UHFFFAOYSA-N	350.201	3.499	30	1	FGEF	
N#CCN(Cc1ccccc1)C(=O)c1ccc2c([N+](=O)[O-])ccc(O)c2n1	1857757617	VMNHRFLDZJKJKC-UHFFFAOYSA-N	362.345	3.015	30	1	FGEF	
C#CCOc1c(OC)cc2c3c1-c1cc([N+](=O)[O-])ccc1C[C@H]3N(C)CC2	1911574791	LNLWQXMVVFJRDW-QGZVFWFLSA-N	364.401	3.368	30	1	FGEF	
C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@@]2(OC)C[C@H]1O	238757615	MIFKVSCIPCYASV-MAKFFMMUSA-N	374.433	3.118	30	1	FGEF	
COC(=O)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1[N+](=O)[O-]	587899983	KJGGBWUPFODERP-UHFFFAOYSA-N	359.765	3.372	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NC1CC1	587918929	BVJMTPGNWQKFRF-UHFFFAOYSA-N	361.850	3.189	30	1	FGEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587887256	ICIAZXBGJNQSNS-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
CCN(CC)CC#CCOC(=O)[C@@H](C)c1ccc(Br)cc1	29406790	DRBYLMLUURMIDQ-AWEZNQCLSA-N	352.272	3.441	30	1	FGEF	
CC(C)=CC[C@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O	2356358649	TYKZWBVNTUNILB-RTWAWAEBSA-N	354.402	3.416	30	1	FGEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@@H](NC(=O)OC)c1cccc(C(F)(F)F)c1	7992198	PYDTXJAXFWQIBH-KBPBESRZSA-N	373.327	3.037	30	1	FGEF	
C=C(C)COC1=CC(=O)/C(=C2/NNC(C)=C2c2ccc(OC)cc2)C=C1	103864658	SVIYNCGMWXATRQ-DYTRJAOYSA-N	350.418	3.404	30	3	FGEF	
CC(C)C[C@H](N[C@H](C)c1ccc(Br)cc1)C(=O)NCC#N	28526319	DLEFKHOJKHKBSL-DOMZBBRYSA-N	352.276	3.154	30	1	FGEF	
CC(=O)O[C@]12C=C(C)C(=O)C1=C[C@](C)(O)CC[C@@H]1[C@H](C[C@@H](C)C2=O)C1(C)C	2356586143	NOEXGDRUUFCERP-GIWLFHHVSA-N	374.477	3.156	30	1	FGEF	
CCc1nc2c(o1)C(=O)C(Nc1cccc(C#N)c1)=C(Br)C2=O	45253263	TWOQKHAOSBCQJA-UHFFFAOYSA-N	372.178	3.206	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(/C)C[C@@H](OC(=O)/C=C(\C)CC)[C@@H]12	138235780	ILNNCSSDKBHGFO-VLUTUJIKSA-N	374.433	3.494	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@H](CO)CC2=O)cc1	587907245	IFUHTUFDCFEHOC-OAHLLOKOSA-N	355.821	3.094	30	1	FGEF	
C=C(C)C(=O)Nc1cc(F)cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1	206748980	JRRWMUIYBQCDTK-UHFFFAOYSA-N	368.368	3.455	30	1	FGEF	
C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21	28820997	NULIMIIRXNASKD-UHFFFAOYSA-N	372.432	3.390	30	1	FGEF	
COC1=CC(=O)C2=C(C1=O)[C@H]1CC[C@]3(C)[C@@H](OC(C)=O)CC[C@H]3[C@@H]1CC2	73355204	HGZPWNBJDLYMLR-JEHFZXSLSA-N	358.434	3.133	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC[C@]2(C)O[C@H]2C1	238761755	HFJDFASFPZRYNF-LEBLRZPXSA-N	366.498	3.292	30	1	FGEF	
CCc1cc2c(cc1[C@@H](O)CO)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653809961	CHXRVSLZMGBYAR-IBGZPJMESA-N	374.440	3.498	30	1	FGEF	
C#Cc1ccccc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962640306	OBCZXWUKIWHMFJ-REWPJTCUSA-N	356.425	3.404	30	1	FGEF	
O=CCCCCC=CC[C@@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O	2356284605	LVLQYGYNBVIONY-MOPGFXCFSA-N	350.455	3.337	30	1	FGEF	
CCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O	101329330	ZSFJFGMEIFARPT-RDJZCZTQSA-N	358.475	3.362	30	1	FGEF	
N#Cc1ccc(Br)cc1-c1cccc(C(=O)CC(=O)C(=O)O)c1	28111947	AMGMCXVNJOIPRZ-UHFFFAOYSA-N	372.174	3.214	30	1	FGEF	
CC1(C)O[C@H]1Cc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12	2356609586	HDNFWXZRZOETKX-INIZCTEOSA-N	354.358	3.297	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	2356696541	DKTRFHNKYAUGAY-IEAZIUSSSA-N	362.422	3.183	30	1	FGEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@H](C(=O)O)C[C@@H](OC(C)=O)C[C@]43C)(C2)[C@H]1O	2356832449	JVBCRJSXTQSIBZ-ZZGYJPPQSA-N	362.466	3.162	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@H]2CCCC[C@H]2O)cc1	72100891	RKWKRKJLYUIXRX-ZWKOTPCHSA-N	355.438	3.465	30	1	FGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(=C\C)COC(C)=O	238749098	QDMKPJRHOAHMJH-GCJVOFDWSA-N	374.389	3.026	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn2ccccc12	587888683	MHOSOTKRWCYLCL-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C[C@@H](O)C2	587888417	METXHHLVKCJGEQ-KRWDZBQOSA-N	374.267	3.163	30	1	FGEF	
N#Cc1cc(O)cc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1	587191448	PHLANKXRDFITQI-UHFFFAOYSA-N	358.151	3.268	30	1	FGEF	
O=C1C(O)=C([C@@H](NCc2ccccn2)c2ccccn2)C(=O)c2ccccc21	1772640875	FKWZARFZTXHOEY-IBGZPJMESA-N	371.396	3.199	30	1	FGEF	
C/C(=N\N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1C)c1ccccn1	1772606648	WYTJDZTWRFQXQJ-PRAGTUARSA-N	353.407	3.382	30	1	FGEF	
CCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1	1857642000	RMNYBXZINMTRAG-UHFFFAOYSA-N	351.443	3.311	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	100829793	DBSZDVZLFLCIOQ-SAGJTUEZSA-N	374.433	3.192	30	1	FGEF	endogenous,in-man
COc1ccc(/C=C/C(=O)c2ccc(N3CCNCC3)cc2)c(OC)c1	28871259	ZVTIOYLEKGQWRC-UXBLZVDNSA-N	352.434	3.010	30	1	FGEF	
C=C1C=C[C@H]([C@H](C)C(=C)C)OC(=O)C[C@@]2(O)O[C@@H](CC(=C)[C@@H]2C)[C@H]2O[C@H]2C1	2356669148	OHHBGABQODNLQQ-NCEGCGGISA-N	374.477	3.454	30	1	FGEF	
N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)C3CC3)on2)c1	61908938	KSGOZMKLUNWCKQ-KRWDZBQOSA-N	364.405	3.262	30	3	FGEF	
COc1c2c(c(C(C)(C)[C@@H]3CO3)c3oc(=O)ccc13)OC(C)(C)[C@@H]1O[C@H]21	43119253	VWOFNMIGHNNDCW-UFMUVLMGSA-N	358.390	3.089	30	1	FGEF	
CCN(C)c1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(C#N)cc2)n1	82158786	CJCZMCUHGMRECC-UHFFFAOYSA-N	363.465	3.343	30	1	FGEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587882441	AANMFXWXKHNVIP-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N1CC[C@H](C(=O)O)C1=O	587902793	PIWNZHDDJKDFOB-INIZCTEOSA-N	369.804	3.186	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356405608	YSOKENZJQWPLRA-IBGZPJMESA-N	354.402	3.482	30	1	FGEF	
O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1c1ccccc1	103281876	UZYXKCWIVJPDSO-UHFFFAOYSA-N	353.175	3.363	30	1	FGEF	
COCCN1CC(C)(C)S/C1=N\C(=O)c1cc(Cl)ccc1OC	118061288	JEURMIPEWITHAP-SDXDJHTJSA-N	356.875	3.319	30	1	FGEF	
COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N3CC=CCC3)n2)cc1	82066887	XTZGIJRVHSXPKX-AWEZNQCLSA-N	366.425	3.153	30	1	FGEF	
C[C@@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)C=C(c2ccccc2F)NO1	587154067	CKCMLHGYEXKDAW-KRWDZBQOSA-N	355.760	3.413	30	1	FGEF	
C#CCn1c(C)c([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc21	962897291	KBCRFTKJLKYRNL-RXVVDRJESA-N	362.404	3.410	30	1	FGEF	
COc1cc(C(F)(F)F)cc(S(=O)(=O)c2cccc(N)c2C#N)c1	5853296	POZPQWWKQDWCKE-UHFFFAOYSA-N	356.325	3.001	30	1	FGEF	
N#C[C@@H](c1cccnc1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1	13729004	HNLYUBHKEYFILB-NRFANRHFSA-N	356.429	3.257	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(OC)c2O)cc1OC	15274478	HJEVKPPOPFNTMA-SOFGYWHQSA-N	374.389	3.331	30	1	FGEF	biogenic,in-vitro
COc1cc(OC)c2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	29128071	XYIIDRCLQVNYNO-WSVATBPTSA-N	372.373	3.346	30	1	FGEF	
C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@@H]1Nc1ccccc12	33836373	HAXPBJUEOMQIJN-MBXLBGHASA-N	367.493	3.034	30	1	FGEF	
C[C@@H](Oc1nc(-c2ccc(C#N)cc2)cc2ncccc12)[C@H]1CNC(=O)C1	141965784	JZEOLFWRLCXEPI-CZUORRHYSA-N	358.401	3.072	30	1	FGEF	
CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873559	DIZBDIPONFSNKR-KMDXXIMOSA-N	366.549	3.329	30	1	FGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2nccn2C)N1	587752087	BMTJDIICEZTVHB-QFYYESIMSA-N	363.234	3.013	30	1	FGEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2[nH]nnc2c1	587911684	MQSYCUHIWSPBHZ-UHFFFAOYSA-N	355.781	3.196	30	1	FGEF	
NC(N)=NC(=O)c1oc(-c2cc(Cl)ccc2Cl)cc1N1CCCC1	28822474	JEDMEKFVFIOIMO-UHFFFAOYSA-N	367.236	3.267	30	1	FGEF	
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(C(C)C)=C[C@H]2[C@]1(C)O)C(=O)O	2356520470	NWUAXPIRTNQKJH-LFGUQSLTSA-N	350.455	3.125	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=NNC(N)=S	2356734038	MOQTVGQHEGMMDS-IGVQRDAMSA-N	361.555	3.499	30	1	FGEF	
O=C(CCCCCCC(=O)Nc1nnc(-c2cccs2)s1)NO	299836985	OWYWIZMKXMWDDO-UHFFFAOYSA-N	354.457	3.051	30	1	FGEF	
COc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCC#N)c1	587430171	SFBSNBYIMLOHPU-FOIQADDNSA-N	351.358	3.095	30	1	FGEF	
C#CCOc1c(OC)cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439513	KSSSLJHXLFEPMZ-QRWLVFNGSA-N	350.370	3.205	30	1	FGEF	
C=C1CC([C@@]2(Cc3ccnnc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)C1	963635442	MXZXMTKGWHLQJQ-OYHNWAKOSA-N	365.477	3.432	30	1	FGEF	
CC(C)(C)[C@]1(C=O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962921941	HSZXZNAMQCVVMD-GHTZIAJQSA-N	369.417	3.224	30	1	FGEF	
CC/N=c1\scc(C)n1/N=C/c1cc(Br)c(O)c(OC)c1	12623041	KZIIEGBODOVEML-KZBGNHQJSA-N	370.272	3.138	30	1	FGEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Nc1ccc(C)cc1)C2=O	103123275	UHRLATISWXHNNH-UHFFFAOYSA-N	350.374	3.168	30	1	FGEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(C)cc(C)c1	38147631	UDNPRGGEWJCFBY-BSYVCWPDSA-N	352.482	3.261	30	1	FGEF	
C=C1C(=O)O[C@H]2/C=C(/C(=O)O)CC/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CC)[C@H]12	195456081	ILNNCSSDKBHGFO-ZIHUGRHVSA-N	374.433	3.494	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C(=O)N(C)OC)c1	587909185	LDEUVRMGMLYSSJ-UHFFFAOYSA-N	365.216	3.430	30	1	FGEF	
CSc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1	587261767	ILZMWBFEKXHGDZ-UHFFFAOYSA-N	355.375	3.341	30	1	FGEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOC(=O)c1cccnc1	1857535087	UXLCZXXNMNPEDO-MWGJNXKLSA-N	373.493	3.371	30	1	FGEF	
Cc1ccc(NC(=O)CSC(=S)N/N=C/c2cccc(C)n2)cc1	1857632386	PYOIWXHZRBSQOK-VCHYOVAHSA-N	358.492	3.279	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)N[C@H](OC)C1=O	2356416142	JVFJHVFWVWUXMH-KENJTQFVSA-N	359.466	3.291	30	1	FGEF	
N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1	4055311	YZDFVQLOJKAWRI-AEFFLSMTSA-N	353.809	3.462	30	1	FGEF	
C=CC[C@@]12C[C@@]3(OCOC3=CC1=O)[C@H](C)[C@H]2c1cc(O)c2c(c1)OCO2	2356337401	VDUSKXGWUNCQNY-IYDXIEATSA-N	356.374	3.017	30	1	FGEF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(CO)=CC(=O)[C@H]1C(C)(C)CCC[C@]12C	2356447938	JTWXGYVXGUKABZ-WJMWBRGCSA-N	364.482	3.191	30	1	FGEF	
C=C1C(=O)C[C@H]2C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@H]3C[C@@H](OC(C)=O)[C@H]1C2(C)C	2356709333	ZFGJYTJLCVMBNP-GKQNLEKNSA-N	362.466	3.205	30	1	FGEF	
CC(=O)O[C@H]1C[C@]2(C)C(=O)C=CC[C@H]2[C@](C)(CCC2=CCOC2=O)[C@H]1C	38794088	UEPDTANTCVLRIH-GZAKAODSSA-N	360.450	3.379	30	1	FGEF	
C=C1C=C(C)n2nc(C(=O)O)c(C#Cc3cc(Cl)ccc3OC)c2N1	587911346	FGZNPECABBRYOR-UHFFFAOYSA-N	355.781	3.443	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)N(C)C)ccc1C	587918260	JICSONXJGRVWJF-UHFFFAOYSA-N	363.866	3.307	30	1	FGEF	
C#CCN(C)Cc1cc2cc(OCCCN3CCCCC3)ccc2n1C	1857629613	NQDGCGNKNJWZHP-UHFFFAOYSA-N	353.510	3.498	30	1	FGEF	
CN(C)/C=N/c1nsc2ccc(NS(=O)(=O)c3ccccc3)cc12	102974758	FFNLZKORVXNXRY-GZTJUZNOSA-N	360.464	3.319	30	1	FGEF	
CCCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(C#N)cc1	36389102	MJQFRCCPZHOXTN-GOSISDBHSA-N	369.852	3.079	30	3	FGEF	
Cc1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)ccc1-c1ccccc1	82065070	YZYFNEKJWARNFU-FQEVSTJZSA-N	363.461	3.446	30	1	FGEF	
C=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@H](O)CC=C	95568412	PBHMXJVEZSAGND-MAFMLMKSSA-N	354.487	3.050	30	3	FGEF	
CC[C@@H](C)C(=O)O[C@H]1C[C@@]2(C)O[C@]23C[C@H]2[C@@H](C[C@@H](C)[C@H]13)OC(=O)[C@@H]2C	238777907	ZNGHAWGHVJXQJS-RPGVCXOSSA-N	350.455	3.100	30	1	FGEF	
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2c(F)cccc2F)cc1	653794412	KYKVKTGSYHZZLL-MRXNPFEDSA-N	362.376	3.341	30	1	FGEF	
CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1cccc(C(=O)O)c1	16931677	ZRVBPACVRQIEHV-GZNJHTOZSA-N	353.403	3.404	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	100829796	DBSZDVZLFLCIOQ-OAHLLAFFSA-N	374.433	3.192	30	1	FGEF	endogenous,in-man
CCCCCCCCCCCC=C[C@H](O)[C@H](N)COP(=O)(O)O	2356343112	IQHNJQKWEMCXAD-CVEARBPZSA-N	351.424	3.261	30	1	FGEF	
C=C1CC[C@H]2CCC(=O)[C@@](O)(C(=O)CC(C)=C[C@H](OC(C)=O)C1)C2(C)C	2356678526	KAOXFKSKTBAEIB-CSODHUTKSA-N	362.466	3.300	30	1	FGEF	
C=CCSC1=N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1	299858809	UKJJLZCOCZIGDB-OAHLLOKOSA-N	361.423	3.351	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cscc1CCO	587899030	RFXBYEHHOPNCAU-UHFFFAOYSA-N	368.285	3.300	30	1	FGEF	
C[C@@H](N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887228	GIKXUORLKFKIRO-GFCCVEGCSA-N	362.260	3.119	30	1	FGEF	
Cc1sc(NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)nc1-c1ccccc1	13122255	SBRABCSGMBPBCS-JLHYYAGUSA-N	354.391	3.218	30	3	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@@H](OC(=O)CC(C)C)[C@@H]12	2356407139	QUXRIHQIOTWOIB-NUJGCVRESA-N	362.422	3.183	30	1	FGEF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)[C@H](S)CCc1ccccc1)C(=O)O	36153582	KMDATCKYERUNCW-AYOQOUSVSA-N	371.502	3.366	30	1	FGEF	
N#Cc1cc(Cl)c2[nH]c(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)nc2c1	587091940	JVGBAEWDMUSHSG-UHFFFAOYSA-N	370.678	3.422	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ncoc12	587890266	YBDIOIDHPPGKFW-UHFFFAOYSA-N	360.200	3.240	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2cncc2c1	587891195	RYVAOBGEWIDZMI-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3ccccc3O)cc2)S1	29546819	SPTBBUMHJLEAGZ-FVNWOWOISA-N	353.399	3.182	30	1	FGEF	
C[C@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)CC(C)(C)C	82064962	CLTSDXBRUBRBMX-NVXWUHKLSA-N	359.470	3.384	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873395	RIISOTGEFCRHCA-HJOGWXRNSA-N	366.549	3.473	30	1	FGEF	
O=C(CCCCCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)NO	299838354	UTGFIYSTBUOOGQ-UHFFFAOYSA-N	368.846	3.253	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)ccc1N1C(=O)C=CC1=O	587899844	GJTSJRYAHPIJCM-UHFFFAOYSA-N	351.789	3.486	30	1	FGEF	
Cc1ccc(C(=O)C2=CN=C3C(=O)N(c4ccccc4)N(C)[C@]3(C)C2=N)cc1	5837767	CCYWDLDLIDRBRA-JOCHJYFZSA-N	372.428	3.188	30	1	FGEF	
COC(=O)C1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@]2(C)O[C@@H]2CC1	2356793703	HLVUVTAOFLKLBL-QCFAMHMHSA-N	366.498	3.292	30	1	FGEF	
C=C(C(=O)OCCCCn1cncn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	73298823	ITNMDBCSWVRYJH-QGTPRVQTSA-N	371.481	3.499	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccc(Cl)c2)[C@H]1O	40847249	NCSBMDAOMUEETK-DLBZAZTESA-N	356.809	3.215	30	1	FGEF	
CCOC(=O)[C@@]1([C@H](C#N)c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387292	QDGJDNCAVXWGHQ-IERDGZPVSA-N	364.401	3.152	30	1	FGEF	
CCOC(=O)/C(=N/Nc1ncnc2ccccc12)c1ccc(OC)cc1	12472282	XQDSYNMIJYDVKM-OQKWZONESA-N	350.378	3.018	30	1	FGEF	
C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(F)cc2nc1O	1857548073	TZKQLILAWIHUMT-VIFPVBQESA-N	372.787	3.476	30	1	FGEF	
COc1ccc(CON=C2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1	1857757934	KZMUCUFERLEEPP-UHFFFAOYSA-N	359.382	3.365	30	1	FGEF	
COC(=O)C[C@H]1Cc2cc3cccc(O)c3c3c2C(=CC(=CC(C)=O)O3)O1	2356588790	HIZAPXXWZHIWBZ-OAHLLOKOSA-N	366.369	3.256	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@@H]2CCCC[C@H]2N)cc1	72181961	JOYIXTYQPJJHQI-QZTJIDSGSA-N	354.454	3.432	30	1	FGEF	
O=C(CCS)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1	98209075	STKPEUISNQZVRV-UHFFFAOYSA-N	367.820	3.489	30	1	FGEF	in-vitro
Cc1cc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2cc1Cl	586928605	GFPCIYCWTXESRY-UHFFFAOYSA-N	374.853	3.217	30	1	FGEF	
COCCN[C@H](C(=O)O)c1ccccc1C#Cc1cc(Cl)ccc1OC	587901664	MJSPCXYGWFOJIV-IBGZPJMESA-N	373.836	3.110	30	1	FGEF	
Cc1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2F)cc1	1857748993	GQIBBWAQCBLLDG-DJKKODMXSA-N	362.455	3.109	30	1	FGEF	
CC(=O)/C=C(\O)c1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O	104018397	MAHJHKATRHNVFC-NVNXTCNLSA-N	355.419	3.394	30	3	FGEF	
C=CCN(CC=C)C(=O)c1c(-c2ccc(OC)c(OC)c2)noc1[C@@H](C)O	2356610415	ZWGVSECRMRQCPB-CYBMUJFWSA-N	372.421	3.226	30	1	FGEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OCC)C=C(C)[C@@H](O2)[C@@H]2OC(=O)C(=C)[C@@H]12	2356745030	YNGLXZUKGYZCFL-KSZKVXGTSA-N	374.433	3.000	30	1	FGEF	
C=C(C[C@@H](O)C(C)=CCC[C@H](CO)CCCC(=CCO)CO)C(C)C	2356780790	GNDMMQFAFXCKOZ-PZJWPPBQSA-N	354.531	3.366	30	1	FGEF	
C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)C/C(C)=C/[C@@H](C)C1	34073613	MRDSIEAKMVLPRW-DIUXPWNFSA-N	364.482	3.116	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@@H]2CCCC[C@H]2O)cc1	72100890	RKWKRKJLYUIXRX-QZTJIDSGSA-N	355.438	3.465	30	1	FGEF	
CC[C@@H](C)N(C)c1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	261185099	XDXDXOIRVRSAJL-DLBZAZTESA-N	364.493	3.178	30	1	FGEF	
Cc1c(C(=O)/C=C(\O)c2ccc(O)cc2)nnn1Cc1ccc(F)cc1	102928429	IFEDSLXOGWXONH-YVLHZVERSA-N	353.353	3.261	30	1	FGEF	
CN(CCN)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	103245782	VUDSQMZJZDGKQN-NRFANRHFSA-N	353.441	3.142	30	1	FGEF	
Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COc2ccccc2)C1	8623910	KEEILZXTVREZHL-QZTJIDSGSA-N	364.449	3.021	30	1	FGEF	biogenic
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)O[C@H]4OC	2356553347	XERAFJSRTHPUGI-FDJRCERISA-N	364.482	3.059	30	1	FGEF	
C=CC[C@]12C[C@H](OC)C(=O)C=C1O[C@@H](OCc1ccc3c(c1)OCO3)[C@@H]2C	2356567251	NFNHWTGOFDUITA-SBHNUVDQSA-N	372.417	3.359	30	1	FGEF	
CC[C@@H](C)C=CC=C(C)C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356719508	ADNIFNLUSXUEGM-DYVFJYSZSA-N	355.434	3.363	30	1	FGEF	
Cc1nc(C#Cc2cc(I)cc(C#N)c2)cs1	71281473	GEBAHYAEJWVOES-UHFFFAOYSA-N	350.184	3.328	30	1	FGEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CC(=O)O	261498801	VUDYWBBYQWVFAG-LOTYLGSESA-N	374.477	3.149	30	1	FGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CNC[C@H]2C(=O)O)cc1	587906908	YPNRGCZHBWWLJJ-ZWKOTPCHSA-N	355.821	3.136	30	1	FGEF	
Cc1cc(-c2ccccc2)n(-c2cc(NN/C=C3\C=CC=CC3=O)ncn2)n1	13124164	JQCKALUYVAPYMD-GHRIWEEISA-N	370.416	3.133	30	3	FGEF	
C=CC[C@]1([C@H](C)[C@@H](O)Cc2ccc(OC)c(OC)c2)C[C@@H](OC)C=CC1=O	2356495730	CHICGHALZFQFLW-VIRVFLBCSA-N	374.477	3.350	30	1	FGEF	
COCOc1cc(C#Cc2cc(OC)c(OC)c(OC)c2)ccc1OC	45258731	PEYQMQZFOFMQSV-UHFFFAOYSA-N	358.390	3.104	30	1	FGEF	
COc1ccc(-c2oc3c(c2C#CCCCCO)[C@H](OCCO)CC3)cc1	95568430	IQYXWPYAFCTCLV-LJQANCHMSA-N	370.445	3.466	30	3	FGEF	
C[C@]1(COc2cc(OC[C@]3(C)CO3)cc3oc4ccccc4c(=O)c23)CO1	140069524	TVXFPZJPRSNHBM-RTWAWAEBSA-N	368.385	3.282	30	1	FGEF	
Cc1cc2c(c3oc(=O)c(CCCC#N)cc13)C(=O)c1c(O)cccc1C2=O	473084097	QIKJJIHJRWOJSZ-UHFFFAOYSA-N	373.364	3.429	30	1	FGEF	
C=C(C)COCn1c([C@H](F)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O	169328318	ZKGZNAAXKZWKJV-QGZVFWFLSA-N	360.429	3.325	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(c(C)c(O)c3c2OC[C@H](c2ccc(O)cc2O)C3=O)O1	2356674350	FBWHRIHSIVCMLS-ZBFHGGJFSA-N	368.385	3.350	30	1	FGEF	
CCOc1ccc2nc(NC(=O)CCCCCCC(=O)NO)sc2c1	73157497	GPZVCIJSEKCZKR-UHFFFAOYSA-N	365.455	3.480	30	1	FGEF	
CCN(CC)Cc1c(-c2ccccc2)nc2ccc(/C=C/C(=O)NO)cn12	144528633	RCMMWSNDSBJNQJ-ACCUITESSA-N	364.449	3.362	30	1	FGEF	
C=C1[C@H](O)[C@@]23CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]2CC[C@@H]1C3	238751153	DKUYNSVJKKPQRW-HKTRYCSPSA-N	350.455	3.322	30	1	FGEF	
COc1cccc(CC(=O)Nc2ccc3cc(C(=O)NO)sc3c2)c1	96924307	ZEPWSKDPYWZRTG-UHFFFAOYSA-N	356.403	3.210	30	1	FGEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccccc2)C1=O	13559398	CKKYCUXJFUYTIV-UHFFFAOYSA-N	360.406	3.475	30	1	FGEF	
O=C1C(=O)c2ccccc2C2=C1C[C@@H](c1cn(-c3ccc(F)cc3)nn1)O2	1857653022	VPUXOENBJJCXDK-KRWDZBQOSA-N	361.332	3.045	30	1	FGEF	
COc1ccc(S(=O)(=O)[C@@H](CCC2CCCCC2)CC(=O)NO)cc1	29397787	YFKWYMMUDUFOOX-KRWDZBQOSA-N	369.483	3.094	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1OC	114482806	NVRLJSDYZJVGSQ-RMKNXTFCSA-N	359.334	3.222	30	1	FGEF	
NC(N)=NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1ccccc1Cl	29039846	SXYWFLPCDRJZJC-UHFFFAOYSA-N	370.815	3.415	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)CC(C)C)[C@H]12	2356634555	HOMFYBWUHHTUFJ-SNTIZLKRSA-N	350.455	3.171	30	1	FGEF	
C=C(C[C@H](O)C(C)=CCC[C@@H](CO)CCCC(=CCO)CO)C(C)C	2356780788	GNDMMQFAFXCKOZ-CTNGQTDRSA-N	354.531	3.366	30	1	FGEF	
C=C[C@@H]1CN2CC[C@@H]3c4ccccc4N[C@@H]3[C@@H]2C[C@H]1C(=COC)C(=O)OC	2356844586	NWZWWVQUZDXNAO-WOUGYZGKSA-N	368.477	3.164	30	1	FGEF	
N#C[C@H](Cc1ccc2c(cnc3ccccc32)c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219292327	PKYHSYLOBVYURX-PBWVOLNLSA-N	370.456	3.079	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)O3)O1	14827687	LERYOHZJWRNSNO-JKSUJKDBSA-N	354.358	3.390	30	1	FGEF	biogenic
COc1c(C(=O)C2=CN3C=CS[C@@H]3N=C2)c(O)c(OC)c2occc12	49567717	XDUGDLDPBAJICX-QGZVFWFLSA-N	358.375	3.110	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O	86023348	OOIYDCZXWGFDDL-HUUFMWFJSA-N	360.494	3.175	30	1	FGEF	in-man
N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CCC1	95666984	DQDHGWGMBISUHJ-NJYVYQBISA-N	364.420	3.472	30	1	FGEF	
N#CC[C@]1([C@H]2CCCOC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570615	OPOJNUCCBDIRRM-FIKMYACPSA-N	365.385	3.433	30	1	FGEF	
N[C@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1	587890372	CZXRCMCGSVBRBD-MRXNPFEDSA-N	366.204	3.021	30	1	FGEF	
N=c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c[nH]1	587879041	GZICSKWHORWNJQ-UHFFFAOYSA-N	368.651	3.165	30	1	FGEF	
COc1ccc2c(c1OC)[C@](C)(c1cc(C#N)ccc1O)N(C)[C@H](C)C2	962577879	ZHQCAHICWAODGM-ASSNKEHSSA-N	352.434	3.421	30	1	FGEF	
CC[C@@]1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1	169340373	ZOGBMBDSIWSIKR-HSZRJFAPSA-N	363.457	3.472	30	3	FGEF	
C[C@H]1CN(C(=O)CC(C)(C)C)CCN1C(=S)Nc1ccc(C#N)cc1	1857604287	DULPNOJMUNNVJN-AWEZNQCLSA-N	358.511	3.224	30	1	FGEF	
COc1cccc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)c1OC	103175994	WLEKTLGVAVYTHK-XNTDXEJSSA-N	367.401	3.183	30	1	FGEF	
Cc1ccc(/C(=N/O)NC[C@@H]2CCCO2)c(Oc2ccc(F)c(F)c2)n1	72183983	LRHZPKMDEZUKHW-ZDUSSCGKSA-N	363.364	3.365	30	1	FGEF	
C/N=C(/NC)SCc1nc2ccccc2c(=O)n1-c1ccccc1Cl	33829303	VKANLEMEGPRVKP-UHFFFAOYSA-N	372.881	3.478	30	1	FGEF	
COc1cccc(-n2ncc3c(NN=Cc4cccc(F)c4)ncnc32)c1	254044445	FYLWAIJQFCKHDH-UHFFFAOYSA-N	362.368	3.409	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C1CC(=O)NC(=O)C1	587903054	VQGHAEZLXCMJAZ-UHFFFAOYSA-N	353.805	3.269	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(F)c1F	587896865	ZWACSTHPJBFRII-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
Cc1cnc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879085	IKFBFKLIXNWFPK-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
CCC(C)=CC(=O)O[C@@H]1[C@H](O)[C@H]([C@]2(C)CO2)C[C@]2(C)[C@H](C)CC(=O)C[C@@H]12	2356375234	WQPOYRBZCATNLX-JTPVGZPSSA-N	364.482	3.046	30	1	FGEF	
CCN1C(C)=C(C(=O)OC)[C@@H](c2ccccc2)N/C1=N\CCCOC(C)C	66136232	JIZDIZMUYMFNKA-LJQANCHMSA-N	373.497	3.271	30	1	FGEF	
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCC[C@@H]2C(=O)NCCS)cc1	28641360	SMONAHUGIOHNAH-CRAIPNDOSA-N	362.539	3.026	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@](C)(CC(=O)O)[C@@H]1CCC(C)=CC(=O)O	2356720522	CAKFMYXVLXBGIL-RMGIDCNJSA-N	350.411	3.032	30	1	FGEF	
COc1ccc(C(=O)c2ccc3c(c2)c(C#N)cn3C)c(OC)c1OC	95585528	COZINXRMZHMGST-UHFFFAOYSA-N	350.374	3.307	30	1	FGEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4[C@H](CO)C[C@@H]3[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1	261084176	CGXAYJDPWPSYLD-VEOCRNNVSA-N	370.489	3.278	30	1	FGEF	
O=C1ON=C2C=C(c3ccc(O)cc3)C[C@H](c3cccc([N+](=O)[O-])c3)[C@H]12	299818654	AHMPTAFNHKBHQV-AEFFLSMTSA-N	350.330	3.400	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)cc(Br)n1	587910664	MMGUDAIHZDBQLI-UHFFFAOYSA-N	352.615	3.398	30	1	FGEF	
CCOC(=O)c1nn(-c2ccc(Br)cc2)c(OCC)c1C#N	587876434	OFPKORMBEPWKIS-UHFFFAOYSA-N	364.199	3.082	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(C(=O)O)C(=O)O)cc1	587905594	AXVLRJVQDTWLGS-UHFFFAOYSA-N	358.777	3.076	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CC[C@@H](N)C2=O)cc1C	587900364	NQOZYTHWURTEQM-GOSISDBHSA-N	354.837	3.121	30	1	FGEF	
Cc1c(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)cnn1C	587623682	ZHRUKWULVXOXDF-UHFFFAOYSA-N	355.199	3.387	30	1	FGEF	
COC(=O)[C@]12CCCC(C)(C)[C@@H]1C[C@H](OC)C1=C2C(=O)C(=O)C(C(C)C)=C1	1857542765	KFJHKHSLKPWOCY-PONJGIIJSA-N	374.477	3.422	30	1	FGEF	
O=[N+]([O-])c1cccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c1	103288956	FOFDOZJVCIJAMY-VCHYOVAHSA-N	372.358	3.451	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]2O	15116685	SZAHIEIJJDKFRX-AZWHEMLRSA-N	374.477	3.156	30	3	FGEF	biogenic
Cc1ccccc1-c1ccccc1/C=N/NCCN1CCC[C@H](C(=O)O)C1	95597029	DOSCZWHKVSLOGD-WWJLXRQJSA-N	365.477	3.382	30	1	FGEF	
N#Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1	95560126	XYBHHUZMSUXQJS-IBGZPJMESA-N	374.448	3.214	30	1	FGEF	
CCOC(=O)[C@H]1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2	169306928	LDXGMBSBPBSYGK-BPCQOVAHSA-N	365.429	3.245	30	1	FGEF	
C/N=C1/CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21	27718401	ONZMCJMKJCZKIT-ZDLGFXPLSA-N	364.243	3.366	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O	38244448	MPYLDWFDPHRTEG-QHBPDROQSA-N	360.498	3.109	30	1	FGEF	in-man
COc1cccc(Nc2c(C#N)cnc3ccc(S(C)(=O)=O)cc23)c1	40914441	ISPPGDBKNNWUCX-UHFFFAOYSA-N	353.403	3.262	30	1	FGEF	
CCCCCCCCCCC#Cc1cn([C@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O	95607160	HWHCIRZNIAWLFC-OALUTQOASA-N	358.482	3.281	30	1	FGEF	
O=C1/C(=C/c2ccccc2F)CS(=O)(=O)C/C1=C\c1ccccc1F	299832543	JGJGOMFFVHZJMR-KAVGSWPWSA-N	360.381	3.429	30	1	FGEF	
N#Cc1nc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2nc1C#N	587149228	IRQGKQCVRTUVSX-QGZVFWFLSA-N	369.363	3.437	30	1	FGEF	
COC1=CC=CC(=CC2=S=C3SC=C(c4ccccc4)N3C2=O)C1=O	1857623987	OXPGRKNSXKKKRK-UHFFFAOYSA-N	367.451	3.163	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@](C)(CC(=O)O)[C@H]1CCC(C)=C(C)C(=O)O	2356652006	KZCDZOUEHCXSSP-XKKCUXDKSA-N	364.438	3.422	30	1	FGEF	
N/C(=N\[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccccc1I	34362823	DQLPGROTTLXECV-OPQQBVKSSA-N	355.223	3.206	30	1	FGEF	
C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H]([C@@H](C)CC)C(=O)N3[C@@H]1Nc1ccccc12	36378608	XOXYXMVEUVFULA-LUJURKOVSA-N	367.493	3.034	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1C=O	587889693	UFUSOTLMFAKKHE-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(C(F)(Br)Br)[nH]c12	587088598	PSEAKAWKKPWWLN-UHFFFAOYSA-N	368.391	3.353	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCCNC3)cc2)cc1	1772576243	ZSKRFSFJXYNREY-VXKWHMMOSA-N	372.472	3.166	30	1	FGEF	
CC(=O)O[C@]12C=C(C)C(=O)C1=C[C@](C)(O)CC[C@@H]1[C@@H](C[C@H](C)C2=O)C1(C)C	2356586146	NOEXGDRUUFCERP-ZBYIIHBLSA-N	374.477	3.156	30	1	FGEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1C[C@@H]1OC(=O)[C@]3(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@]13O	2356735169	AHMSSFUETQXFKM-GMWJQMHBSA-N	374.477	3.169	30	1	FGEF	
C=CCN1CCN(/C(=N\O)c2ccc(C)nc2Oc2ccc(C)cc2)CC1	72183596	UQDKMWFNWRAEBN-ATJXCDBQSA-N	366.465	3.430	30	1	FGEF	
CN(C)c1ccc(-c2cn(CCCCCCCCC(=O)NO)nn2)cc1	45337664	SVLSCHQSPALAHJ-UHFFFAOYSA-N	359.474	3.247	30	1	FGEF	
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3cccnc3)[C@@H]2CC1	40933070	BEQNYRVQFZJHSB-BTVVOGIWSA-N	356.466	3.007	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC(=O)C[C@@H](C(=O)O)C2	963193896	MIOVPDRASWJCAS-JMUQELJHSA-N	374.440	3.459	30	1	FGEF	
COc1ccc(/C=N\Nc2cc(C)nc(-n3nc(C)cc3C)n2)c(OC)c1	13133058	BHIUFNZKXFDGDQ-JAIQZWGSSA-N	366.425	3.051	30	1	FGEF	
CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(F)c2)c(C(=O)OC)c1	169725508	QFMOWJDPLGAMJR-KRWDZBQOSA-N	368.364	3.337	30	1	FGEF	
Cc1cc(C(F)(F)F)cc(C2(Nc3ncc(C(=O)NO)cn3)CC2)c1	166960898	CUGJRTYXIVZLGW-UHFFFAOYSA-N	352.316	3.024	30	1	FGEF	
CNCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879421	PMAUESUWPWNOHT-UHFFFAOYSA-N	361.272	3.423	30	1	FGEF	
O=C(O)CCC[C@H](O)C=CC=CC=CC(=O)CC=CCCCCCO	2356319112	CZWPUWRHQBAXJS-LJQANCHMSA-N	350.455	3.339	30	1	FGEF	
C=CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2	3042095	PQJQWZLEDCKVQE-UHFFFAOYSA-N	356.422	3.380	30	1	FGEF	
O=C(Oc1cccc(O)c1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O	27981138	LXPBFUDQDLZXGI-SRZZPIQSSA-N	365.341	3.479	30	1	FGEF	
C=C(C)COCn1c(CC2=CC=C[C@@H]3C=CC=C[C@H]23)c(CC)c(=O)[nH]c1=O	27639362	JQLOFIXWNXNGIM-LPHOPBHVSA-N	366.461	3.046	30	1	FGEF	
C=C1C[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O	40918800	FOSUPIBQARPELG-IQPYEDJSSA-N	362.510	3.460	30	1	FGEF	
C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)OCC)ncn1-2	40430552	HZYHQJXUEKIREU-UHFFFAOYSA-N	355.397	3.381	30	1	FGEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccn1	473201202	XVNISYOIXAOXFQ-UHFFFAOYSA-N	370.365	3.080	30	1	FGEF	
CCOC(=O)[C@@H](O)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904785	XCSXRQBMOPGGJB-SFHVURJKSA-N	358.821	3.215	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)COC2=O	587885258	ZQBCBQKKQBCPEK-UHFFFAOYSA-N	374.223	3.374	30	1	FGEF	
Nc1cc(Cl)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889297	IWFXIJKJBYZLMK-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=[N+]([O-])CC	169720136	VXGHOKQYVZPDMX-UHFFFAOYSA-N	351.402	3.393	30	1	FGEF	
C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CCCCC3)cc2)c1C	1857609432	OGKSREZWLIGFHO-MFKUBSTISA-N	362.481	3.320	30	1	FGEF	
COc1cc(/C=C2\Sc3ncncc3C2=O)c(Br)cc1O	1857612040	VJJAHVDIKJNEHF-BASWHVEKSA-N	365.208	3.283	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)C4=CCCCC4)[C@]4(CO4)[C@@H]3C[C@H]12	1857764377	HIDJFNJRPZMWAO-MEILYROSSA-N	372.461	3.476	30	1	FGEF	
CCOC(=O)N(C)CC[C@H]1CC=CC(=O)[C@@H]1c1cccc(OC)c1OC	1657947	AJAAQOHUYRMIAX-KDOFPFPSSA-N	361.438	3.411	30	1	FGEF	
CCCCCCCCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC(O)=CC(=O)O1	2356329281	ARGVINANGBOADS-DWRORGKVSA-N	372.502	3.138	30	1	FGEF	
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C	34849693	PUFPSZILMLJFEU-ZRDIBKRKSA-N	358.486	3.239	30	1	FGEF	
COc1ccc(-c2oc3c(c2C#CCCCCO)[C@@H](OCCO)CC3)cc1	95568429	IQYXWPYAFCTCLV-IBGZPJMESA-N	370.445	3.466	30	3	FGEF	
COc1[nH]c(=N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N	1857598772	GODRNGSVIZIHOY-JTQLQIEISA-N	354.797	3.052	30	1	FGEF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCC#N	4152779	JPMGRQZJCBBVCO-QUCCMNQESA-N	363.417	3.207	30	1	FGEF	
O=C(Cc1nccc2c1[nH]c1ccccc12)O[C@@H]1C#CCSCC#C/C=C/1	104566320	BZCUPYKJHDGJMZ-BGGTUALNSA-N	372.449	3.480	30	1	FGEF	
N#Cc1ccccc1CN1c2c(sc3ccccc23)C(O)=NS1(=O)=O	27735405	LCWUSXHTNIPYRF-UHFFFAOYSA-N	369.427	3.343	30	1	FGEF	
CCCCCCCCCCCCC(=O)[C@]1(O)[C@@H](O)C=C[C@@H]1OC(C)=O	86002114	LIUJFRRXKUPNPQ-UFYCRDLUSA-N	354.487	3.460	30	1	FGEF	biogenic
CNCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882185	OHXRTAXDSJAHPN-UHFFFAOYSA-N	361.272	3.423	30	1	FGEF	
CC1=CC(=O)[C@@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)C(=O)O1	586990170	DMKRXCNHTVALOI-LJQANCHMSA-N	371.348	3.265	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(O)c1	587882787	MIOZCCPXACAJEL-UHFFFAOYSA-N	350.201	3.115	30	1	FGEF	
C/C(=N\NC(=N)N)c1cn(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1	1772615864	WZWJXDHUWODPFT-WSDLNYQXSA-N	355.490	3.069	30	1	FGEF	
CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)O	5972979	XEQAHADLFLAPQL-RWXKTGIXSA-N	350.455	3.459	30	1	FGEF	in-vitro
CC(C)OC(=O)[C@H]1O[C@H](CCCCOCc2ccccc2)[C@@H](C)[C@@H]2O[C@H]12	169300801	CFKIBUQVPQUOLY-LGKHCZOZSA-N	362.466	3.496	30	1	FGEF	
C[C@@H](CN=C1NN=C(c2ccc3nc(O)[nH]c3c2)CS1)c1ccccc1	1857652349	DOBVFVMGKWFAHN-LBPRGKRZSA-N	365.462	3.469	30	1	FGEF	
CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(OC)cc1	103199213	WJVYVMZLTLLBOJ-VZMFNRANSA-N	356.422	3.070	30	1	FGEF	
CC[C@@H](C)C(=O)Nc1cc(N)c2c3c(cc(C(=O)/C=C/OC)nc13)C=N2	118187345	WGPMNZOTJNILRT-BRAIEQGRSA-N	352.394	3.208	30	1	FGEF	
C=C1CC[C@H]2[C@](C=O)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CCOC1=O	2356474524	VZMZFYNASZAKJY-DGQTTZFYSA-N	360.450	3.381	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@]2(C)CCCC(C)(C)[C@@H]2[C@H]1O	2356698535	AFDRTBLITUTAGE-JTJHWIPRSA-N	362.466	3.125	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@@H](CO)N(C)C1=O	2356773401	YHKYFYCSTJGMID-NMBUQJHFSA-N	373.493	3.021	30	1	FGEF	
C#CCNc1ncnc2sc3c(=O)n(-c4ccc5occc5c4)cnc3c12	71295648	PIFCEBFHXHBONI-UHFFFAOYSA-N	373.397	3.182	30	1	FGEF	
CCCCCCC/C=C/C(=O)N1[C@@H](O)[C@@H]([C@@H](C)O)C(=O)[C@H]1CC(C)C	49888717	USPHRMIDXYGOBA-VSMKQYJCSA-N	353.503	3.045	30	1	FGEF	
COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(F)cc3F)O[C@H]2CO)cc1	253982991	QWSXXVLWKGHNHH-WMQCIHAUSA-N	372.367	3.088	30	1	FGEF	
COc1ccc([C@]2(C[C@@H](C)C#N)NCCc3c2c(C(C)C)nn3C)cc1	962921563	UNSVJUGNLJJJBX-VFNWGFHPSA-N	352.482	3.491	30	1	FGEF	
CCOc1ccc(/C=N\NC(=S)N[C@@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)cc1	169689611	JELVGAHNVHSJON-AOWQSVNUSA-N	355.507	3.484	30	1	FGEF	
CC1=C(C(=O)O)[C@H](C#Cc2ccccc2)C(C(=O)O)=C(c2ccccc2)N1	27519961	CLAMXNGGMNXVFT-KRWDZBQOSA-N	359.381	3.112	30	1	FGEF	
C=C[C@]1(C)O[C@@]2(C)CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]2C[C@H]1O	38858015	XIFSGBXERHTHHK-TVWSYJQDSA-N	368.470	3.089	30	1	FGEF	
N#Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2ccc(C3OCCO3)cc2n1O	1772590899	YOYKHQKJVCFTCK-UHFFFAOYSA-N	370.772	3.031	30	1	FGEF	
N#CCCNC(=O)[C@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)O	26508722	RRCCFRQCCJOFPS-UXHICEINSA-N	364.445	3.209	30	1	FGEF	
Cc1c(C(=O)c2cccc(C#N)c2)c2ccccc2n1CCN1CCOCC1	26833468	HXYXTSKQRAFNAO-UHFFFAOYSA-N	373.456	3.385	30	1	FGEF	
C=C1CC[C@H]([C@]2(C)CC[C@H](C(C)(C)NC)O2)[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]2NC	2356841080	NEMWFIFFLWGFIO-RXDRQJMTSA-N	364.574	3.254	30	1	FGEF	
O=C(CCCCc1cn(Cc2ccc(-c3ccccc3)cc2)nn1)NO	96907674	OIQKYEYWVXPNRN-UHFFFAOYSA-N	350.422	3.212	30	1	FGEF	
CC(=O)O[C@]12C=C(C)C(=O)/C1=C/[C@](C)(O)CC[C@@H]1[C@H](C[C@H](C)C2=O)C1(C)C	238760287	NOEXGDRUUFCERP-TVXQVSIXSA-N	374.477	3.156	30	1	FGEF	
COCCNc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1[N+](=O)[O-]	587261592	DZWYBAWVTOIECJ-UHFFFAOYSA-N	372.772	3.116	30	1	FGEF	
COC(=O)[C@H](Cc1ccc(O)c(C#Cc2cc(Cl)ccc2OC)c1)N=O	587900963	SQEFIRFENNRCPM-INIZCTEOSA-N	373.792	3.305	30	1	FGEF	
O=C1c2ccc(/C(O)=N/Cc3ccccc3)cc2C(=O)N1c1ccccn1	3015047	GSFWKQIJKIXEEK-UHFFFAOYSA-N	357.369	3.387	30	1	FGEF	
COc1ccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)cc1	13580870	BCWROVBBUOSFGD-UHFFFAOYSA-N	362.418	3.098	30	1	FGEF	
COc1ccc(O[C@H]2C=C[C@@H](C#Cc3ccc(F)cc3F)O[C@@H]2CO)cc1	7992571	QWSXXVLWKGHNHH-JRGCBEDISA-N	372.367	3.088	30	1	FGEF	
Cc1ccc2[nH]c(-c3ccccc3)c(-c3nc(NN)nc(NN)c3C#N)c2c1	103272925	TVLXBDVHYNQRTA-UHFFFAOYSA-N	370.420	3.043	30	1	FGEF	
CC(C)C[C@H](N[C@@H](C)c1ccc(Br)cc1)C(=O)NCC#N	28526318	DLEFKHOJKHKBSL-WFASDCNBSA-N	352.276	3.154	30	1	FGEF	
COc1cc(C)c2c(c1)[C@H](OC)[C@H]1C(=O)C(O)=C(C(C)C)C(=O)C1=CC2	2356525377	YJHITRZMQVMYLB-UTKZUKDTSA-N	356.418	3.410	30	1	FGEF	
Cc1cc(C)c(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	39425248	HMFZQFDQRMYRTB-SYPKWCCASA-N	354.410	3.038	30	1	FGEF	
CN(C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890257	XMZMPNRVBIRLQF-UHFFFAOYSA-N	362.260	3.165	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C2(C(N)=O)CCOCC2)c1	587904181	DUVOLSZZEVLJSQ-UHFFFAOYSA-N	369.848	3.282	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc2ccc(O)cc12	587890432	GKHSTQWMMLJDOX-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
N#Cc1cccc2c1[C@]1(CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971193	SRUXNXQKNZIHBG-LIRRHRJNSA-N	374.774	3.279	30	1	FGEF	
CCCCOc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	169706395	JTACTEZIKHCTBC-MRXNPFEDSA-N	351.450	3.122	30	1	FGEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@@](C)=O)[C@H]2C	2356637078	GJJOCUQOAXECJY-GSUUSWNPSA-N	350.480	3.462	30	1	FGEF	
N#C[C@@H](Cc1ccc2c(c1)[nH]c1ccccc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219310055	OKXUCCJXGRWGIJ-IWLLQYOYSA-N	358.445	3.012	30	1	FGEF	
C#CC/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12	71281940	MAYHTEHJUHRFSA-UHFFFAOYSA-N	366.833	3.116	30	1	FGEF	in-vitro
CO[C@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)(C)C	34801615	QJSUFVDBYKKKFH-XJIMIGMOSA-N	360.498	3.213	30	1	FGEF	
CCC#CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1	82081568	GYICCDRIXRKKCE-CQSZACIVSA-N	372.446	3.212	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1	95896017	DRYQKBTZNUWAKS-HBMCJLEFSA-N	350.462	3.207	30	1	FGEF	
COC(=O)C1=CC[C@H](O)[C@H]2[C@@]1(C)CC[C@@H](C=O)[C@]2(C)CCc1ccoc1	238782890	YZNPCSMMMSRMAJ-WJLOEWIOSA-N	360.450	3.314	30	1	FGEF	
O=C[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607990	JNZMEGSJVWNDIV-NQIIRXRSSA-N	362.337	3.154	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc2c(=O)c(C(=O)O)c[nH]c12	587917861	TXTXOXZUZOFLFL-UHFFFAOYSA-N	371.751	3.427	30	1	FGEF	
O=CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882808	MZBLSUUMFRGTMH-UHFFFAOYSA-N	360.240	3.445	30	1	FGEF	
NC(N)=NC(=O)c1ccc2c(Cl)cnc(-c3ccc(F)cc3F)c2c1	168023249	RTCPHQATTMCCCB-UHFFFAOYSA-N	360.751	3.247	30	1	FGEF	
Nc1ccc(C(=O)/C=C/c2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1	95578319	CAOMAMUWHFKAFN-JRVPMJJVSA-N	350.399	3.489	30	1	FGEF	
CN1C(=O)[C@@]2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N	95601381	KITXOXOZOIMSTQ-QFIPXVFZSA-N	358.445	3.180	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)N1CCOCC1	587916834	SBOWEOVBVYYZBF-UHFFFAOYSA-N	373.811	3.360	30	1	FGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccc(O)cc2)N1	587830519	CSSXAZKNJSDILP-BTDLBPIBSA-N	364.214	3.271	30	1	FGEF	
N#Cc1ncc(-c2nc3cccc(I)c3[nH]2)s1	587022743	WQKSZBMKQCKSNX-UHFFFAOYSA-N	352.160	3.163	30	1	FGEF	
Cc1nccc(-c2ccc(F)c(C(=O)N(C)C)c2)c1C#Cc1ccc(N)nc1	202386253	SMORIFPZBBKLIZ-UHFFFAOYSA-N	374.419	3.275	30	1	FGEF	
C=CCn1c(O)cc(=O)nc1SCC(=O)C12CC3CC(CC(C3)C1)C2	104147294	HDMLOWMWMDFPPH-UHFFFAOYSA-N	360.479	3.013	30	3	FGEF	
CC1=CC(=O)[C@@H]2[C@](C)(C(=O)O)CCC[C@]23C(=O)O[C@@H](c2ccoc2)C[C@@H]13	2356615147	WPQYOHWTYUVAGM-ULRWWZNNSA-N	358.390	3.290	30	1	FGEF	
COc1oc([C@@]2(C)[C@H]3[C@]4(C)O[C@H]4[C@@]4(C)O[C@H]4[C@@]3(C)[C@H]2C)c(C)c(=O)c1C	2356797274	NTKGUTHHGBIWPA-FYVCSDFRSA-N	360.450	3.124	30	1	FGEF	
CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCc1ccccn1	38358120	KVNZQKPVVLNRCA-VQHVLOKHSA-N	364.449	3.391	30	1	FGEF	
N#Cc1cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2cc1C#N	586966682	JCZXOKBTIQLLSQ-UHFFFAOYSA-N	359.374	3.044	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(/C=C/N(C)C)[nH]c1=O	587902858	CCKBKNONWQHCPO-MDZDMXLPSA-N	370.836	3.172	30	1	FGEF	
CC(=O)N=C1C=CC2(C=C1)N[C@H](C)Cc1cc(Br)c(F)cc12	587740843	KSYHVWRGYUBIRT-YQDUUYOCSA-N	363.230	3.431	30	1	FGEF	
Nc1ccc2c[nH]nc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888709	MOZPVWYFXPUITL-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)ccc1O	587879329	BKHUEMOYUMDXJV-UHFFFAOYSA-N	350.201	3.115	30	1	FGEF	
C[C@@]1(c2cccc(NC(=O)c3ccc(C#N)cc3)c2)CCSC(N)=N1	169686903	SVAXFFGAGUITKX-IBGZPJMESA-N	350.447	3.477	30	1	FGEF	
C=C(C)C(=O)Nc1ccc(F)c(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1	206760330	DVNGNDRQMJTNDP-UHFFFAOYSA-N	368.368	3.455	30	1	FGEF	
COc1cc(/C=C2\CN(CC(=O)O)c3ccc(C)cc3C2=O)cc(OC)c1	103208801	BFZMKVXYVBUKSY-VIZOYTHASA-N	367.401	3.183	30	1	FGEF	
CC[C@H](C)C=CC=C(C)C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356719509	ADNIFNLUSXUEGM-GUYCJALGSA-N	355.434	3.363	30	1	FGEF	
O=C(/C=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)CC(=O)C(=O)O	96285869	NYDFGSSUJJDYCS-JXMROGBWSA-N	365.360	3.455	30	1	FGEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@@H](C(C)(C)C(=O)O)[C@@]3(C)CC(=O)O)(C2)[C@H]1O	257406336	DKUYNSVJKKPQRW-WWTTUOMBSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
N#Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897499	GVENIBGIECHUFJ-UHFFFAOYSA-N	350.230	3.032	30	1	FGEF	
N#Cc1c(Cl)cccc1COc1cccc(C(=O)CC(=O)C(=O)O)c1	13531990	GVIJTJMWRPOFRD-UHFFFAOYSA-N	357.749	3.017	30	1	FGEF	
C=CCn1c(-c2ccccc2)c(C=C2C(=O)NC(=O)NC2=O)c2ccccc21	103218898	IHGXDWBTFLFTPB-UHFFFAOYSA-N	371.396	3.244	30	1	FGEF	
COP(=O)(OC)[C@H](OC(=O)COc1ccc(C#N)cc1)c1ccco1	103190697	GFWZBFUEJNVWIW-INIZCTEOSA-N	365.278	3.258	30	1	FGEF	
C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C=O)[C@H]1CCC1=CCOC1=O	2356474526	VZMZFYNASZAKJY-XWDORNJCSA-N	360.450	3.381	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)CN2CCOCC2)cc1	587905890	LWGJONCDNYSNOJ-HXUWFJFHSA-N	371.864	3.114	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(=O)N2CCOCC2)c1	587916294	GPSWWPOIMQNEIQ-UHFFFAOYSA-N	373.811	3.360	30	1	FGEF	
C[C@@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)Cc2ccc(F)cc2C(=O)O1	587171988	CXXGCSUEJHUOLU-KRWDZBQOSA-N	356.744	3.250	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2nccn2C)N1	587752084	BMTJDIICEZTVHB-HWPZZCPQSA-N	363.234	3.013	30	1	FGEF	
COC1=CC(=C/C=C2/C=C(C(=O)O)c3ccccc3N2)C=C(OC)C1=O	13120402	QCBWMVMYZYIRBN-JYRVWZFOSA-N	351.358	3.034	30	3	FGEF	
O=c1[nH]c2ccc(C#CCN3CCC(Cc4cccc(F)c4)CC3)cc2[nH]1	13813209	MIIJMODVRMTWJP-UHFFFAOYSA-N	363.436	3.302	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C\C/C=C(\C)[C@@H](O)C1	169361581	NULPWFRFJXKLME-OBQCCWQUSA-N	366.498	3.051	30	1	FGEF	
Cc1c(C(=O)c2ccccc2C#N)c2ccccc2n1CCN1CCOCC1	26833473	NRIGXMWWSKBKEI-UHFFFAOYSA-N	373.456	3.385	30	1	FGEF	
COC1=CC(=O)C[C@@H]2C=Cc3ccc4c(c3CNC=C(O)[C@@H]12)O[C@H](C)O4	2356509533	SPOGIZLQHQHSKI-AGMRTUQYSA-N	355.390	3.055	30	1	FGEF	
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CCNC1	34987773	PLZAGPKDDSBESS-XAVKZTDYSA-N	356.470	3.212	30	1	FGEF	
CC(C)Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)nc3)ccc12	95603558	MOHGDOLUGNOSHO-UHFFFAOYSA-N	366.446	3.392	30	1	FGEF	
O=CC(C=O)c1ccc(-c2nc3cc(Cl)c(F)cc3[nH]2)cc1[N+](=O)[O-]	587261712	HBJMSGHGRFEGFT-UHFFFAOYSA-N	361.716	3.412	30	1	FGEF	
CS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccc4ncsc4c32)cc1	169685181	PQNZDZNQKSSWPV-VGTRTNLYSA-N	371.443	3.138	30	1	FGEF	
COc1ccccc1/C=C/C(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1	3933936	WPJLMSMBZWTAEQ-DOJUMQAQSA-N	367.426	3.485	30	1	FGEF	
COc1ccc(-c2cn3c(n2)CO[C@H](CNCc2ccc(C#N)cc2)C3)cc1	2356383532	PNFMKCMNUKCDFR-HXUWFJFHSA-N	374.444	3.119	30	1	FGEF	
C=CC[C@H]1C(=O)C=C(OC)[C@@]2(OC)[C@H]1O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	6469293	COELSLLVNMRXHB-AYIPBDRBSA-N	372.417	3.182	30	1	FGEF	
CC(=O)O[C@@H]1C(=O)[C@H](C(C)C)[C@]2(C)CC[C@]3(C)CCC(=O)C4=C3[C@@H](OC4)[C@H]12	2356642862	XQIBTIXDSJXXGX-DDYKSFPQSA-N	374.477	3.254	30	1	FGEF	
C=C(C)[C@@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O	14811289	XJHLCYLKOIHOTJ-HNNXBMFYSA-N	354.358	3.056	30	1	FGEF	biogenic
CCOC(=O)[C@]1(O)C[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)O1	49803017	YIOKZAQMXFNBDA-VLIAUNLRSA-N	362.397	3.225	30	1	FGEF	
CC[C@@H](C)/C=C(C)/C=C/C(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	238780007	SYRNKUQPFVFKTE-DXQWZWOHSA-N	355.434	3.363	30	1	FGEF	
C=CC[C@@]1(CNC(=O)OCC)c2cccc(Br)c2CCN1C	963279321	GXNUIRJMKSHYNY-QGZVFWFLSA-N	367.287	3.455	30	1	FGEF	
N#Cc1c(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2	169689779	VOSIPQAIPKUIDN-HOJOPBEUSA-N	356.447	3.350	30	1	FGEF	
C(=N/Nc1nnc(-c2nnc(N/N=C/c3ccccc3)o2)o1)\c1ccccc1	6514365	WPAZFWTYQLSNPT-AYKLPDECSA-N	374.364	3.012	30	1	FGEF	
Cc1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1	2356318292	DGCZCGAILSKXPA-PXNSSMCTSA-N	364.424	3.482	30	1	FGEF	
C[C@H](O)CCC[C@H](O)C=C[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O	2356560310	RXYQCXVUMLSFHM-XSLAGTTESA-N	350.455	3.027	30	1	FGEF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@H](S)Cc1ccccc1)C(=O)O	36153589	WTOUTMLLIMSOGX-ZYSHUDEJSA-N	371.502	3.366	30	1	FGEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12c1ccccc1OC(=O)[C@@H]2[N+](=O)[O-]	963244243	VQHILSSAEASAOC-RFVSGWPVSA-N	366.417	3.151	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4NC(=O)[C@@H](C#N)C[C@]4(C)[C@@H]3CC[C@]12C	5711859	YOKGUUDIKZCAHM-PTAPKKMGSA-N	358.482	3.189	30	1	FGEF	
CCCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)nn1	169706213	HSEZSZRLZPTWKW-INIZCTEOSA-N	351.450	3.122	30	1	FGEF	
CCCCCCCCOc1ccc(/C=C/C(=O)OC[C@@H](O)CO)cc1	43411618	JBCMLLRECQMIET-HGZMWJMZSA-N	350.455	3.336	30	1	FGEF	
C=CCc1c(OC(C)=O)c2cccnc2n(-c2ccc(OC)cc2)c1=O	26263317	YJCNNKCOCZDSBR-UHFFFAOYSA-N	350.374	3.048	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)c2c(coc2C3=O)[C@H](O)[C@@H]2O[C@@H]21	2356719865	JQHSHPAZNWYGEU-OEPZPXOFSA-N	368.429	3.260	30	1	FGEF	
CC[C@H](C)C(=O)O[C@@H](C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	33832574	XTGDSJYAIZDVKJ-ZBEGNZNMSA-N	358.390	3.327	30	1	FGEF	biogenic,in-vitro
CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(O)c1	43946781	YUWWGUGLLFJXND-HNNXBMFYSA-N	359.359	3.019	30	1	FGEF	
Cc1cc(C)c2cc(C#N)c(N3CCN(C(=O)c4cccnc4)CC3)nc2c1	84587744	GEFLKWYWRUMWNJ-UHFFFAOYSA-N	371.444	3.081	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	95618840	KQYLOJBPZSTTRA-OJXKLFIISA-N	360.494	3.199	30	1	FGEF	world
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)o3)c(C#N)c2c1	587650225	ZSDMVXGZXNQDML-UHFFFAOYSA-N	365.208	3.466	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C=O)(c1ccccc1Br)O2	587378234	STDDCKYMJDYZTR-QGZVFWFLSA-N	360.207	3.399	30	1	FGEF	
Nc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587893916	JTJKHKPFFIPEOT-UHFFFAOYSA-N	366.223	3.007	30	1	FGEF	
CCOC(=O)[C@@]1([C@H](C#N)c2ccccc2)NCCc2ccc(F)c(C)c21	962092906	OCIUKIPVUHBNIJ-UTKZUKDTSA-N	352.409	3.346	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CC(=O)C[C@H](C(=O)O)C2	963193897	MIOVPDRASWJCAS-QTGUNEKASA-N	374.440	3.459	30	1	FGEF	
CC/N=c1\scc(-c2cccs2)n1N/C=C1\C=C(OC)C=CC1=O	13121644	AGZGACAGKMWQMQ-IEVNOYOBSA-N	359.476	3.295	30	1	FGEF	
O=C(C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-])Nc1ccccc1	13833663	BRUPSIPPSGHRGR-CJNGLKHVSA-N	359.769	3.050	30	1	FGEF	
C=CC[C@]12C=C(OC)C(=O)[C@H]([C@@H]1O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C	14658276	WHHWCIFCUMPODM-LOPMHCFQSA-N	358.434	3.090	30	1	FGEF	biogenic,in-vitro
CCOc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1	169325495	OQQNQLIWFHYEPM-CIAFOILYSA-N	361.405	3.500	30	1	FGEF	
COc1cc([C@H](O)CC(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1O	103544454	LCGIDMGXEYDCFN-UZTYHJDCSA-N	356.374	3.254	30	1	FGEF	biogenic,in-vitro
Cc1cccc2c1N(CC(=O)O)C/C(=C\c1ccc(N(C)C)cc1)C2=O	103220808	WADMOCWOSXNEOW-LFIBNONCSA-N	350.418	3.232	30	1	FGEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1C(=O)C(CO)=C[C@H]2O	2356722316	CVIHRYGKKDVPRR-BTPMKNMMSA-N	360.494	3.175	30	1	FGEF	
CC1=CC(=O)c2c(ccc(C3=CC(=O)c4c(O)cc(C)cc4C3=O)c2O)C1=O	85663558	OKUZAUKRUHKKTO-UHFFFAOYSA-N	374.348	3.194	30	1	FGEF	biogenic
Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587893796	DNAQSAYLBMYBPM-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
CCc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)c(C#N)cc2c1	4848957	QVUCBNBIHSOBEO-INIZCTEOSA-N	355.463	3.056	30	3	FGEF	
O=C(O)CCCCC=CCC(=O)C=CC=CC=C[C@H](O)CCCC(=O)O	2356284887	VLMCDTMNMDDMLC-SFHVURJKSA-N	364.438	3.431	30	1	FGEF	
Cc1ccc(-n2nc(C)c(/C=N/c3ccc(C(=O)O)c(O)c3)c2O)cc1	104695287	JBVDOMMRXHGAQA-KEBDBYFISA-N	351.362	3.349	30	1	FGEF	
CC(C)Cc1ccc([C@@H](C)C(=O)N2CCC[C@H]2C(=O)NCCS)cc1	28641364	SMONAHUGIOHNAH-QAPCUYQASA-N	362.539	3.026	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@H]2CCCC[C@H]2N)cc1	72181962	JOYIXTYQPJJHQI-MSOLQXFVSA-N	354.454	3.432	30	1	FGEF	
CN(C(=O)c1ccc(F)cc1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	40503694	AWFALZREFKNGQY-MSOLQXFVSA-N	354.381	3.043	30	1	FGEF	
OCC/N=C(\O)c1cccc(-c2ccc3ncc(-c4cccc(O)c4)n3n2)c1	82082681	JITGDMJJKLTRCR-UHFFFAOYSA-N	374.400	3.066	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccn2ccnc12	587890990	IFBFXETVKVXDJA-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
C=C(NOCC(=O)O)c1ccc(C#Cc2cc(Cl)ccc2OC)s1	587921333	ZWINVQCGRNOPHY-UHFFFAOYSA-N	363.822	3.386	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c(F)c1	587894268	FPTFZXPAPBYDQA-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O	587881184	PIPRTQALKKOOSP-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
C=CCOc1c2ccc(C(=O)NCc3ccc(OC)cc3)cc2nn1C	8801888	KZJURKOYMNWKIS-UHFFFAOYSA-N	351.406	3.077	30	3	FGEF	
COc1cc(OC)cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)c1	103174512	LLVJEUXUHNHKQK-GOSISDBHSA-N	352.390	3.215	30	1	FGEF	
N#Cc1ccc(N[C@H]2C[C@@H](Oc3ncccc3C3CCOCC3)C2)nc1	143813941	ORIYYUBRDLBJSH-QAQDUYKDSA-N	350.422	3.264	30	1	FGEF	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(C#N)cc(Cl)c2[nH]1	587224446	IMOXXMLGMAMPQG-NSHDSACASA-N	354.797	3.172	30	1	FGEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2oc(=N)[nH]c2c1	587911708	NVPBFFSMHYBRPU-UHFFFAOYSA-N	370.792	3.479	30	1	FGEF	
Cc1cc(C#Cc2nc3cc(Br)ncc3[nH]2)ccc1[N+](=O)[O-]	587261820	IQYMPUIYGMKCOC-UHFFFAOYSA-N	357.167	3.337	30	1	FGEF	
Cc1ccc(S(=O)(=O)/N=C(/NO)Nc2ccc(Cl)c(Cl)c2)cc1	6010147	BJVFDSKJOZDNIL-UHFFFAOYSA-N	374.249	3.437	30	1	FGEF	
CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCC#N	4153301	RTCPYWOPNVLXFV-WMZOPIPTSA-N	369.446	3.268	30	1	FGEF	
N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCC5)C[C@@H]3N4)cc2)c1	100104997	YLHSKPKNFBTZQK-KOUNCHBCSA-N	357.457	3.292	30	1	FGEF	
CC(C)=CC[C@]12C[C@@H](C(C)(C)O)[C@](C)(C1=O)C(O)=C(C(=O)C(C)C)C2=O	103553315	DEOWOVIYMYREDM-SKOKVVANSA-N	362.466	3.315	30	1	FGEF	biogenic,in-vitro
CC1=C(CCCCCC(=O)OCCN(C)C)C(=O)c2ccccc2C1=O	28463015	GWIZKLXYYFBPKR-UHFFFAOYSA-N	357.450	3.437	30	1	FGEF	
COC(=O)C1=CCCC(C)=C[C@@H]2OCC(CO)=C2CC[C@]2(C)O[C@H]2CC1	2356799647	UQVDHAYFSFQFLQ-ZJOUEHCJSA-N	362.466	3.232	30	1	FGEF	
N#C[C@H](Cc1ccc2[nH]c3ccccc3c2c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219307983	KWAXSTYBDVLYFF-YJXLLHPSSA-N	358.445	3.012	30	1	FGEF	
COC[C@H](C)N/C(=N\O)c1cccnc1Oc1ccccc1OC(C)C	72101622	KSRZVDGKDJZJQH-AWEZNQCLSA-N	359.426	3.421	30	1	FGEF	
N#Cc1ccc(-c2nc(NCC3CC3)ncc2C(=O)N2CCCCC2)cc1	82158677	CPEBRJOJOHQPGM-UHFFFAOYSA-N	361.449	3.463	30	1	FGEF	
O=C(CC1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1	96273016	JBDNMFRYSAWNNE-UHFFFAOYSA-N	366.486	3.244	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@@H]2O	169337201	SZAHIEIJJDKFRX-ZWFFJIHESA-N	374.477	3.156	30	1	FGEF	
CCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@]1(C)OC2=O	169686854	XPPOWUBLDKJORC-FQEVSTJZSA-N	358.390	3.206	30	1	FGEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cccc(O)c12	102401210	MGSNJRZRSQEHFU-IUXPMGMMSA-N	355.321	3.244	30	1	FGEF	
CC=C(C)C=CC=C(C)C(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356720335	XMOQETPWKRKSLF-QGZVFWFLSA-N	353.418	3.283	30	1	FGEF	
CC1=C2C(=CO[C@@H](C)[C@H]2C)C(O)=C(Cc2c(O)c(C)c(C)oc2=O)C1=O	2356803589	XGSFTGPACVBVKR-KCJUWKMLSA-N	358.390	3.155	30	1	FGEF	
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CCNC1	34987774	PLZAGPKDDSBESS-DZZUKKPASA-N	356.470	3.212	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CCC)C[C@@H]23)cc1	95877228	KTODDQQJQJDFIW-ZRBLBEILSA-N	354.538	3.473	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nc(Br)cnc1OC	587910493	DOSHPVBOZKBWRP-UHFFFAOYSA-N	353.603	3.310	30	1	FGEF	
CN(C)c1cc(N/N=C\c2ccccc2C(F)(F)F)nc(N(C)C)n1	13142546	PFHDJRVYRVNQFX-JMIUGGIZSA-N	352.364	3.073	30	1	FGEF	
C#Cc1ccc([C@H]2C=C(C(=O)O)O[C@@H](OCc3ccc(CO)cc3)C2)cc1	13634603	WIJZYZRLAYMPJI-PZJWPPBQSA-N	364.397	3.176	30	3	FGEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccccn3)cc2)nc1C	1857588470	SXOGTGUZTFNHTD-AFUMVMLFSA-N	374.473	3.120	30	1	FGEF	
COc1ccccc1NC1=CC(=O)c2c(c(C)nc3c2C(=O)CCC3)C1=O	101899947	LAIGLDMHTATBTG-UHFFFAOYSA-N	362.385	3.293	30	1	FGEF	
C=C(C)COCn1c(CC2=CC=C[C@@H]3C=CC=C[C@@H]23)c(CC)c(=O)[nH]c1=O	27639374	JQLOFIXWNXNGIM-QFBILLFUSA-N	366.461	3.046	30	1	FGEF	
CO[C@]1(C#C[C@@](O)(Cc2ccccc2)c2ccccc2)CN2CCC1CC2	28563341	JHVGODZODVAJRI-DNQXCXABSA-N	361.485	3.231	30	1	FGEF	
CCOC(=O)[C@@]1(O)C[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)O1	49803018	YIOKZAQMXFNBDA-JLTOFOAXSA-N	362.397	3.225	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2nccnc12	587889491	LXFPCAHRGZBCMN-UHFFFAOYSA-N	371.227	3.042	30	1	FGEF	
COc1cc2c3c(c1)O[C@](C=O)(c1ccc(Br)cc1)[C@@H](C2)C3=O	587420578	XYUDLXIDRRHMJS-KBXCAEBGSA-N	373.202	3.300	30	1	FGEF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587784038	DAZFCNWQCGLBMC-VXGBXAGGSA-N	352.781	3.426	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NC(C)C	587918169	DZGIPJGAMNGPDF-UHFFFAOYSA-N	363.866	3.435	30	1	FGEF	
Cc1ccc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)n2)cc1	1772590954	ZAVXVZPWEHNHBX-UHFFFAOYSA-N	365.418	3.201	30	1	FGEF	
CCc1ccc(/N=C2/S[C@]3(C[C@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772648481	YGRNWIZRVOUDSG-PJWOXIBYSA-N	352.463	3.345	30	1	FGEF	
CCc1ccc(/N=C2/S[C@@]3(C[C@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772648479	YGRNWIZRVOUDSG-NDJIZFMDSA-N	352.463	3.345	30	1	FGEF	
CC1=NC(c2ccccc2)=C(C(=O)O)[C@@H](C#Cc2ccccc2)[C@@H]1C(=O)O	169717520	MILQXVOBEGFXFH-ZWKOTPCHSA-N	359.381	3.326	30	1	FGEF	
C[C@H](O)CCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O	2356387742	GLZQRQRHUIYONC-XWTMOSNGSA-N	352.471	3.251	30	1	FGEF	
COc1ccc(C#C[C@@H]2C=C[C@H](Oc3cc(C)cc(C)c3)[C@@H](CO)O2)cc1	7992615	JIVRVNBERPGICN-AKIFATBCSA-N	364.441	3.427	30	1	FGEF	
CC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	113255495	HDGFVXFUSINQIO-JKSUJKDBSA-N	350.466	3.154	30	1	FGEF	
O=C1C(Nc2ccc(Br)cc2)=CC(=O)c2sc(CO)cc21	28520993	NKUNMVHRTUTZTG-UHFFFAOYSA-N	364.220	3.378	30	1	FGEF	
CCC#CCOC(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1	82084947	WEQVBDBVSFVZAT-UHFFFAOYSA-N	362.838	3.150	30	1	FGEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N[C@@H]2CN(C(C)=O)C2CCCC2)cc1	95871881	KJJFWVLMXNFHGB-DNVJHFABSA-N	368.521	3.046	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	257504783	OOIYDCZXWGFDDL-XUTWCVSWSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
O=[N+]([O-])c1ccc2c(c1)/C(=N\O)C(c1c[nH]c3ccc([N+](=O)[O-])cc13)=N2	299862253	MTRBGZIQCZAQCC-KNTRCKAVSA-N	351.278	3.297	30	1	FGEF	
NC(=O)c1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12	586910362	OPNMNOBQJWMEHF-LJQANCHMSA-N	369.465	3.311	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1C#N	587889725	VHOUMFQMWQLAGB-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
N#Cc1ccc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)nc1	1772649842	GGQLHYHQLAZOKS-UHFFFAOYSA-N	357.320	3.083	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@](C)(CCC[C@@H]1C)[C@@H]2OC(=O)[C@H](C)CC	2356423090	NPKWUQFQJZNTGX-NBOWRJMPSA-N	350.455	3.410	30	1	FGEF	
C=C(COC(=O)C(C)(C)C)[C@@H]1O[C@H]1c1c(OC)ccc2ccc(=O)oc12	2356727090	GNFLJKYGOXGALQ-WMZOPIPTSA-N	358.390	3.387	30	1	FGEF	
NC(=S)N/N=C(\c1ccccc1)c1cccc([C@@H](O)c2ccccc2)c1	145534942	FJWDUFMZXRQPDL-LOKSUBMMSA-N	361.470	3.354	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CN(C)C(=O)CCN	587901731	PIAGYYPHRIOAEN-UHFFFAOYSA-N	356.853	3.056	30	1	FGEF	
O=CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886343	NPPHCSUCOIKKPR-UHFFFAOYSA-N	361.228	3.272	30	1	FGEF	
C=CCN1CCc2cc3c(cc21)N=C1N(c2ccccc2)CC[C@@]1(O)C3=O	1772625442	PUMYMXVYQRDAPT-JOCHJYFZSA-N	359.429	3.103	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2/C=N\NC(=N)N	169302268	UDAUCKNDCSRATR-CMMDNTMLSA-N	360.546	3.475	30	1	FGEF	
COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)CC3=C(C(C)C)CC[C@]3(C)[C@H]3O[C@@]231	1911571425	QLULESVPKMAREG-RPFXOQMXSA-N	350.499	3.065	30	1	FGEF	
CCCCC/C=C\C[C@@H]1/C(=C\[C@H]2O[C@@H]2CCCC(=O)O)C(=O)C[C@H]1O	103159715	HHCKGRLRYHXQJS-QRKAMBPMSA-N	350.455	3.412	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)Cc1ccncc1	95867944	PGTGGUFLKIICSG-QZNHQXDQSA-N	373.456	3.070	30	1	FGEF	
CCOC(=O)Cc1c(C#Cc2cc(Cl)ccc2OC)cncc1[N+](=O)[O-]	587907499	AJFWUELEYJMUKU-UHFFFAOYSA-N	374.780	3.157	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1N1CCN(C)CC1	587900529	OKQWSXXKAOZLCB-UHFFFAOYSA-N	368.864	3.313	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1cn(C)nc1-c1ccc(C#N)cc1)[C@@H](C2)C3=O	587430801	HCXBBQMMSWMAIU-AOMKIAJQSA-N	371.396	3.456	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccn1	587889081	FTDBXKPHYQDPAA-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
CC(=O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888144	GZPPCAAJSAOYKB-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nccnc2c1	587888454	LFTXJNBHUYCMOK-UHFFFAOYSA-N	371.227	3.042	30	1	FGEF	
CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H](CO)[C@@H](C)O)C1	1857594977	UAGWQKAMYXGDGA-YSTOQKLRSA-N	370.578	3.133	30	1	FGEF	
C=C[C@H](O)c1ccc(O)c(-c2cc(CCC)ccc2OS(=O)(=O)O)c1	1857771262	SJVIRHYBKCJPOU-INIZCTEOSA-N	364.419	3.413	30	1	FGEF	
Cc1ccc(C(=O)C2=CN=C3C(=O)N(c4ccccc4)N(C)[C@@]3(C)C2=N)cc1	1650940	CCYWDLDLIDRBRA-QFIPXVFZSA-N	372.428	3.188	30	1	FGEF	
N#Cc1ccc(N(Cc2ccc(O)c(Br)c2)n2cnnc2)cc1	28701910	FEHAALICPQTPSE-UHFFFAOYSA-N	370.210	3.088	30	1	FGEF	
COc1ccc(NC(=O)C2=C/C(=C3/C=CC(C)=C(C)C3=O)NN2)cc1Cl	104020022	JZKWQXFFSAMDHS-FYWRMAATSA-N	371.824	3.008	30	3	FGEF	
COc1c2c(c(C(C)(C)[C@H]3CO3)c3oc(=O)ccc13)OC(C)(C)CC2=O	43062776	CMWOABWIHCQQOU-GFCCVEGCSA-N	358.390	3.222	30	1	FGEF	
O=C(CCCCCC(=O)Nc1nnc(-c2ccccc2Cl)s1)NO	299818913	APTCRZDGAFKVHM-UHFFFAOYSA-N	368.846	3.253	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	158287417	IOPBGRHISQTQKP-AAUAWEGASA-N	360.406	3.103	30	1	FGEF	biogenic
O=C(O)[C@H]1CCN(CCO/N=C/c2c(F)cccc2-c2ccccc2)C1	1857545240	XLCFBQPJXOKHPK-QPNANDPSSA-N	356.397	3.250	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)C[C@H](O)C(C)(C)O2	2356415288	GUQGMEWOCKDLDE-SFHVURJKSA-N	370.401	3.077	30	1	FGEF	
C=Cc1cccc2c1/C(=N/O)C(=O)N2Cc1cc(F)cc2c1OCOC2	3994188	DXYUWDBNRPUHJY-FXBPSFAMSA-N	354.337	3.060	30	1	FGEF	
CC1=C2C(=NC3=C(C(=O)CCC3)[C@H]2c2ccccn2)N(c2ccccn2)N1	101706596	QBEKLTRJXRZLDD-FQEVSTJZSA-N	357.417	3.278	30	3	FGEF	
COc1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1OC	103213642	RUBJXVZKRXHSAL-VQHVLOKHSA-N	352.342	3.412	30	1	FGEF	
C[C@@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)CC(C)(C)C	82064959	CLTSDXBRUBRBMX-RDJZCZTQSA-N	359.470	3.384	30	1	FGEF	
CN(CCc1ccoc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@H]12	82052158	LMWLGOOZRUJSMO-UAOWYBJRSA-N	373.493	3.281	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)/C=C(\C)C[C@@H]2C=C(CC1=O)C(=O)O2	85720896	IKDLSXKDAWUFQE-UACPFRLSSA-N	370.401	3.419	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(Cc3ccc(C(=O)O)cc3N)nc2c1	587250373	SJRXUEAXSWPTHV-UHFFFAOYSA-N	371.194	3.068	30	1	FGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc(C#N)cn2)N1	587774227	UGUOVWDMGYOSQZ-XXFAHNHDSA-N	361.218	3.048	30	1	FGEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387618	VJKFKHNCRRYFAK-KKSFZXQISA-N	364.401	3.141	30	1	FGEF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1C[C@H](C(C)(C)O)O2	2356443225	DVMVNDJIBYYIFF-LJQANCHMSA-N	354.402	3.371	30	1	FGEF	
COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)N(C)c2ccccc2)cc1	40392635	FMLPPXXQMXJONO-FYJGNVAPSA-N	363.421	3.449	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccccc2F)[C@@H]1CO	95871788	AFRKDICTSWXDDB-HSALFYBXSA-N	367.424	3.265	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)Cc1ccncc1	95867938	PGTGGUFLKIICSG-FUPPJEDESA-N	373.456	3.070	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(C)CC3)c2)cc1	473086929	DIPZWOCVARBLIZ-YCRREMRBSA-N	366.461	3.044	30	1	FGEF	
C=CCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C	12509805	PPULNSMIPKYJFS-TURNYIBQSA-N	365.264	3.020	30	3	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(Br)cc1	103196032	ZFTUPENEYXHGDO-XDJHFCHBSA-N	363.211	3.338	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](C(C)(C)O)O2	34434423	DVMVNDJIBYYIFF-IUYMFKLXSA-N	354.402	3.371	30	1	FGEF	
COc1cc(/C=C/C(=O)/C=C/c2nc3cc(O)ccc3n2C)ccc1O	73163280	HYGBJMWRIUXCDT-RVAGFXNCSA-N	350.374	3.289	30	1	FGEF	
Cc1cncn1CCC/N=C(/C[N+](=O)[O-])Nc1ccc(C(F)(F)F)cc1	43200905	GPQHOIQTHKOAGY-UHFFFAOYSA-N	369.347	3.388	30	1	FGEF	
COc1ccc2nc(NCCNC(=O)c3cccs3)c(C#N)cc2c1	40011642	GGMZRZFJVRMSER-UHFFFAOYSA-N	352.419	3.018	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)C3CCCC3)[C@H]2CO)cc1	95896018	DRYQKBTZNUWAKS-PCCBWWKXSA-N	350.462	3.207	30	1	FGEF	
N#Cc1ccc2[nH]c(=Nc3ccc(O)cc3)c(=Nc3ccc(O)cc3)[nH]c2c1	474609712	SZZZXMVLFWJWMA-UHFFFAOYSA-N	369.384	3.244	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCOCC2)c(F)c1	587916293	IPZWLMBRXVGFBU-UHFFFAOYSA-N	373.811	3.360	30	1	FGEF	
CN(C)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897857	XZZOPPINQDCLJK-UHFFFAOYSA-N	368.289	3.226	30	1	FGEF	
Cc1c(F)ccc2c1[C@@](C)(c1ccc(B3OC(C)(C)C(C)(C)O3)o1)NCC2	962095914	YFKSGHWMMIFWRD-OAQYLSRUSA-N	371.261	3.436	30	1	FGEF	
C[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3nsnc23)c1O	169727143	QWOWUIZCPMFZLA-CALCHBBNSA-N	354.391	3.019	30	1	FGEF	
CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O	56871017	SSJYDRPLVGCYIN-INIZCTEOSA-N	356.507	3.393	30	1	FGEF	in-vitro
C=CCC[C@@H]1CN(Cc2ccco2)S(=O)(=O)c2c(F)cccc2O1	61931158	BQJIXSPHMCTUBU-CQSZACIVSA-N	351.399	3.337	30	3	FGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356617382	BJEQCQQYHRYXQG-BREDGVMVSA-N	374.477	3.029	30	1	FGEF	
O=[N+]([O-])c1cccc(/N=C2\N=CCC(c3cccc(Cn4cncn4)c3)=N2)c1	33295981	PLQVWKCQWFFUFJ-FCDQGJHFSA-N	373.376	3.186	30	1	FGEF	in-vivo
CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(-c2cc(F)cc(F)c2)cc1	653788986	QYLXSQFXDVXKIB-INIZCTEOSA-N	362.376	3.341	30	1	FGEF	
CN1CCN(c2ccc(-c3[nH]c4cccc([N+](=O)[O-])c4c3C#N)cc2)CC1	587649077	PCRLHLQOLQPHKS-UHFFFAOYSA-N	361.405	3.367	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)nn1	587890741	SUIWEZRCCAMRGJ-UHFFFAOYSA-N	354.624	3.147	30	1	FGEF	
COc1cc2c(cc1[C@@H]1C3=C(CC(C)(C)CC3=O)OC(=N)[C@@H]1C#N)OCO2	169688956	PYNVRHKAOWCENQ-DIFFPNOSSA-N	368.389	3.298	30	1	FGEF	
C[C@]1(C#N)CC[C@H](F)C[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	204956994	BNQKJGJUAUXQSY-XLWVJDPXSA-N	359.380	3.458	30	1	FGEF	
CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1	8642755	ZRJFMNSBZWMJDT-FGLCSBSCSA-N	354.387	3.324	30	1	FGEF	
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]12C	27443702	PLFAZJPFLYHZOZ-AHGXXGQGSA-N	364.482	3.044	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#Cc4cncnc4)cc1)[C@@H](C2)C3=O	587437047	WBNUQBPGOIIICK-WMZHIEFXSA-N	368.392	3.374	30	1	FGEF	
N#CC[C@]1([C@@H]2CCCOC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570616	OPOJNUCCBDIRRM-YMTYPPQLSA-N	365.385	3.433	30	1	FGEF	
C=CCOC(=O)C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587803120	WLOZANMKXCMYHC-QLJPJBMISA-N	356.235	3.457	30	1	FGEF	
N#Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1	1911576234	DROVGBRKERUMOM-UHFFFAOYSA-N	371.351	3.218	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N[C@@H](C)C(C)C)nc2)cc1	113412491	XYGBXMSDWPHLBK-SJORKVTESA-N	364.493	3.400	30	1	FGEF	
COc1ccc(S(=O)(=O)[C@H](CCC2CCCCC2)CC(=O)NO)cc1	29397790	YFKWYMMUDUFOOX-QGZVFWFLSA-N	369.483	3.094	30	1	FGEF	
CC=C(C)C(=O)O[C@H]1[C@@H]2O[C@]2(C)CC[C@H]2O[C@@]2(C)CC[C@H]1C(C)(C)O	2356625598	RWOFDISHDBCLMX-DQTZRQEHSA-N	352.471	3.141	30	1	FGEF	
CCCCCC=CCCC=CC(=O)[C@@H]1C[C@@]1(O)[C@@H](O)CCCC(=O)O	2356806236	VPTLHKQYGVLNAO-QRFRQXIXSA-N	352.471	3.395	30	1	FGEF	
O=C1/C(=C/c2ccccc2)CN(P(=O)(O)O)C/C1=C\c1ccccc1	64512051	VNJUHXFFFUNPHM-JYFOCSDGSA-N	355.330	3.131	30	1	FGEF	
O=C(NO)c1ccc(N[C@@H]2CCN(c3ccc4ccccc4c3)C2=O)cc1	169229371	LUQUUSLTTOOHNG-LJQANCHMSA-N	361.401	3.176	30	1	FGEF	
CN(C)c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1	1911573166	ZLZBJQSJXZRREI-UHFFFAOYSA-N	367.449	3.322	30	1	FGEF	
CCCCCC(=O)C=CC=CC=CC=C[C@@H](O)[C@@H](O)CCCC(=O)O	2356284575	KMQGFEBCBYXSPZ-MOPGFXCFSA-N	350.455	3.337	30	1	FGEF	
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cscn2)CC1	62241907	HUGQVXKORQQUFW-UHFFFAOYSA-N	362.886	3.357	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897935	NNNWBBIMLFTPNA-BBWFWOEESA-N	361.228	3.486	30	1	FGEF	
CCNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1	587904443	MBSMCNBODCMHSD-UHFFFAOYSA-N	358.781	3.406	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)cn1	587889228	HMZJYMRHOBLSRP-UHFFFAOYSA-N	354.624	3.147	30	1	FGEF	
CCCS(=O)(=O)N=c1cc[nH]cc1-c1ccc(C#N)c2ccccc12	1772594132	KBANUOXGPQSUIR-UHFFFAOYSA-N	351.431	3.347	30	1	FGEF	
N#Cc1cccc(-c2cc(C(=O)Nc3ccc([C@@H]4CCNC4)cc3)[nH]n2)c1	150258289	ANHNUPJURXDJCB-QGZVFWFLSA-N	357.417	3.278	30	1	FGEF	
NC(=S)N/N=C(/C=C/c1cc(F)cc(F)c1)c1nc2ccccc2[nH]1	1857600666	CSAIUFPBCZPECE-AVQCZYLWSA-N	357.389	3.092	30	1	FGEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)[C@H](O)C2=CO1	2356415132	AUHGRWWWSINDLF-CTNGQTDRSA-N	356.418	3.423	30	1	FGEF	
C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H](O)C1	139367851	MNRPADZXFBZZNX-SNTIZLKRSA-N	372.417	3.077	30	1	FGEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCc3ccccc3)C(=O)O[C@@H]1C2	82051903	FHCDOJPOXHZPCO-UAOWYBJRSA-N	355.478	3.303	30	1	FGEF	
C#C[C@]1(C(OCC)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21	587791160	ISAUVNCZFHBONA-DIFFPNOSSA-N	370.262	3.350	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(C1CN(C(=O)OC(C)(C)C)C1)O2	587393068	FWIOTSDOSXQRDU-HXUWFJFHSA-N	371.437	3.062	30	1	FGEF	
COc1ccc2[nH]cc(CCNCc3ccc(/C=C/C(=O)NO)cc3)c2c1	13528157	SKBXAZQJXDJNFI-RMKNXTFCSA-N	365.433	3.027	30	1	FGEF	
Cn1c(O)c(C(=O)C=Cc2ccccc2[N+](=O)[O-])c(=O)c2ccccc21	2356856390	UURSVRBFLFOORA-UHFFFAOYSA-N	350.330	3.048	30	1	FGEF	
CCCCCC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@]2(C)[C@@H](O)CCC(C)(C)[C@H]12	2356871544	YBVXMQREWROXKL-JXCHDGQWSA-N	366.498	3.172	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)[C@@H](C#N)C[C@]4(C)[C@H]3CC[C@]12C	299814919	YOKGUUDIKZCAHM-SUOYQPFISA-N	358.482	3.189	30	1	FGEF	
COc1cc2c3c(c1)O[C@]1(CCCc4nc(S)c(C#N)cc41)[C@@H](C2)C3=O	587453246	QWDGDFNBRKFDHF-XOBRGWDASA-N	364.426	3.230	30	1	FGEF	
N#Cc1nc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2nc1C#N	587077134	QJTFFWZIHHXPCO-OAHLLOKOSA-N	363.812	3.087	30	1	FGEF	
Cc1ccc(-n2ncc(C#N)c2NC(=O)c2cc3ccccc3oc2=O)cc1	1857774107	BUSXZIYWBLHGJK-UHFFFAOYSA-N	370.368	3.411	30	1	FGEF	
COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccccc1	101030376	WIVHNZHOGMVTJH-ZDLGFXPLSA-N	351.358	3.251	30	1	FGEF	
C[C@H](Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(CC#N)cc1	45495641	KAPULXDNYAEFQI-PKOBYXMFSA-N	363.461	3.305	30	1	FGEF	
C#CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587347115	SVWQFTICDFWOAI-HXUWFJFHSA-N	365.404	3.358	30	1	FGEF	
COC(=O)c1cnn([C@H]2CCCCO2)c1C#Cc1cc(Cl)ccc1OC	587911610	LNWINNAUVCYUPR-GOSISDBHSA-N	374.824	3.431	30	1	FGEF	
Cc1cc2c(cc1O)[C@@](CC#N)(c1cc3ccccc3o1)N[C@H](C(=O)O)C2	963473753	SXIDBFQJNIHTLW-KKSFZXQISA-N	362.385	3.203	30	1	FGEF	
Cc1ccc(/C(=N/O)N2CCSCC2)c(OCc2ccccc2F)n1	72184582	ULKQNKFHSCQVCA-FXBPSFAMSA-N	361.442	3.293	30	1	FGEF	
Nc1ccc2nc[nH]c2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888311	FWHBSXVKADGZLV-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
O=S(=O)(c1ccc(F)c(/C(O)=N/Cc2cccs2)c1)N1CCCC1	3020712	DOCPLTWGHQCKDG-UHFFFAOYSA-N	368.455	3.177	30	1	FGEF	
O=C1C=CC(=CNN2C(=O)c3ccccc3N[C@@H]2c2ccc(O)cc2)C=C1	13124989	HFTCNJYDXMZUDQ-FQEVSTJZSA-N	359.385	3.042	30	3	FGEF	
CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccncc2)cc1OC	169307125	VZLZLHCLGKBUNL-AWEZNQCLSA-N	373.460	3.429	30	1	FGEF	
CC1=C(CSC(=S)N2CCSCC2)C(=O)c2ccccc2C1=O	1857751844	UNVWJDMVVUNWJK-UHFFFAOYSA-N	363.529	3.449	30	1	FGEF	
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(CO)O[C@@H]3C[C@H]21	2356549083	QKXORDKWURSOJS-WXRGLTTHSA-N	364.482	3.167	30	1	FGEF	
[N-]=[N+]=Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1	73169310	UPULOZXJYZRBDH-UHFFFAOYSA-N	372.385	3.469	30	1	FGEF	
COc1cc(OC)c(OC)cc1/C=N\N=c1\cc(C)[nH]c2ccccc12	48308904	KTIYIIDGQIKFBC-MTJSOVHGSA-N	351.406	3.437	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(C(F)F)c1	587891540	ALPOZPRGUAIRCD-UHFFFAOYSA-N	358.175	3.295	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S)nc1	587895998	JGWRRDUNCWUOSL-UHFFFAOYSA-N	351.258	3.388	30	1	FGEF	
CSc1nccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587897272	YWSSGFIWIFARCH-UHFFFAOYSA-N	366.273	3.216	30	1	FGEF	
CC(C)OC(=O)[C@@H]1O[C@H](CCCCOCc2ccccc2)[C@@H](C)[C@@H]2O[C@@H]21	169300800	CFKIBUQVPQUOLY-LFZDHENXSA-N	362.466	3.496	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCCC3CC3)nc2)cc1	113412364	HAJQCDVVLHNGQD-INIZCTEOSA-N	363.461	3.122	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NC3CCCC3)nc2)cc1	113412484	PSFUMPUPCMCGCD-MRXNPFEDSA-N	362.477	3.298	30	1	FGEF	
CC=C[C@H](C[C@H]1C(=O)C=C[C@@]1(O)CCCCCCCC(=O)O)OC(C)=O	2356860332	UDYISUDUTWQUBB-UWVAXJGDSA-N	366.454	3.186	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@](N)(O)COP(=O)(O)O)cc1	38141794	ODOFBEJVISDFKP-SFHVURJKSA-N	373.430	3.279	30	1	FGEF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(Cl)nc(C#N)c3[nH]2)c1	587262372	QUBRONGBPDIPDV-UHFFFAOYSA-N	357.757	3.321	30	1	FGEF	
O=C1C(=O)c2ccccc2C2=C1C[C@H](c1cn(-c3ccc(F)cc3)nn1)O2	1857653023	VPUXOENBJJCXDK-QGZVFWFLSA-N	361.332	3.045	30	1	FGEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@H](C)C(=O)C=CC=C[C@@H]1C	2356554366	VQMQSHWECMHQGS-VNTOXUBHSA-N	364.482	3.258	30	1	FGEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@@H]1C(=O)O[C@@H](O)[C@@H]1O	34741799	JCZUMYXAXWKJTF-HUWOSRLJSA-N	350.455	3.217	30	1	FGEF	
N#Cc1c(-c2ccccc2)nc(Nc2ccc3oc(=O)ccc3c2)[nH]c1=O	72116765	XEJVWGSZGGQKSA-UHFFFAOYSA-N	356.341	3.159	30	1	FGEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@@](C=O)(CC(=O)c2ccoc2)[C@@H]1C	95910024	PAKQVNKBWMVVTD-ZEIWOYPOSA-N	374.433	3.193	30	1	FGEF	biogenic,in-vitro
COC(=O)[C@@]12O[C@@H]1CC[C@@H]1[C@@]3(C[C@H](c4ccoc4)OC3=O)[C@H](C)CC[C@]12C	238751434	WEYYUDOBTMEEMB-ANUNNQMISA-N	374.433	3.411	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12	587911434	GRLPIUCNCWJWFD-KRWDZBQOSA-N	368.820	3.184	30	1	FGEF	
Cc1cc2c(cc1O)[C@](CC#N)(c1cc3ccccc3o1)N[C@H](C(=O)O)C2	963473752	SXIDBFQJNIHTLW-HRAATJIYSA-N	362.385	3.203	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1cc(Cl)sc1Cl)C2	13474726	OVLZDIIQANTFTO-SMJKKVTBSA-N	368.293	3.466	30	1	FGEF	
CC[C@H](C)C=CC=C(C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356365616	OSPMXVSYIVNQHQ-SUMWQHHRSA-N	355.434	3.363	30	1	FGEF	
Clc1ccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@@H]3C4)cc1	100811045	SUBPARYZKRHSAY-KBPBESRZSA-N	359.907	3.148	30	1	FGEF	
N#C[C@H]1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1	49035708	YAUGLHVHEFRRBY-AWEZNQCLSA-N	364.401	3.257	30	1	FGEF	
C[C@H](CS)C(=O)N1[C@@H](SCCCc2ccccc2)CC[C@H]1C(=O)O	40828374	CGPUJSIVRWHBDZ-KBMXLJTQSA-N	367.536	3.320	30	1	FGEF	
CO[C@]12C(=O)/C(=C/c3ccco3)C[C@@]1(CO)[C@@H]2[C@@]1(C)O[C@@H]1CC=C(C)C	40762371	WBDKQISNJNJFMX-WQYIRIEWSA-N	358.434	3.143	30	1	FGEF	
Cc1ccc(N2CCc3ncnc(N[C@H](C)c4cnccn4)c3C2)c(C#N)c1	148485870	DDHBJPXDGDYUCA-OAHLLOKOSA-N	371.448	3.183	30	1	FGEF	
CC(C)(C)OC(=O)N1CCN(/C=C/C(=O)c2ccccc2O)C2(CC2)C1	653899285	MOPVEFZDOOEHEK-DHZHZOJOSA-N	358.438	3.174	30	1	FGEF	
COCCOc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1[N+](=O)[O-]	587264561	GGJPWIJIQDWJQO-UHFFFAOYSA-N	373.756	3.083	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nc(C#N)cc(Br)c1N	587910826	UUDCNIKHTNSLEH-UHFFFAOYSA-N	362.614	3.360	30	1	FGEF	
O=C(/C=C(/C=C/c1ccc(O)cc1)NCCCO)/C=C/c1ccc(O)cc1	1772623310	KCRYKWIBRVOGQU-YSKVYPSDSA-N	365.429	3.249	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)NC3CCC3)c2)cc1	113411546	BBIXATDHPGTZDC-QGZVFWFLSA-N	374.484	3.436	30	1	FGEF	
N#CC1(n2cc([C@@H](NC(=O)c3ccccc3F)C3CCCCC3)nn2)CC1	95559438	WITFZHVKNGJFBP-SFHVURJKSA-N	367.428	3.481	30	1	FGEF	
CCOC(=O)N1c2cc(F)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F	14943970	LOXAGEOJXOMYDR-INIZCTEOSA-N	370.302	3.455	30	1	FGEF	
CC(=O)O[C@@H]1C(=O)[C@H](C(C)C)[C@]2(C)CC[C@]3(C)CCC(=O)C4=C3[C@@H](OC4)[C@@H]12	2356642863	XQIBTIXDSJXXGX-JMWCWSPMSA-N	374.477	3.254	30	1	FGEF	
N#Cc1nc(NCCc2ccccc2)c2c(n1)N(Cc1ccccc1)CN2	40972257	SDXIDGGBKFILEI-UHFFFAOYSA-N	356.433	3.392	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCC1	95666863	DQDHGWGMBISUHJ-ACRUOGEOSA-N	364.420	3.472	30	1	FGEF	
Cc1c(O)c(C)c2oc(=O)c(C3=CC(=O)C[C@H](C)O3)cc2c1[C@H](C)[C@@H](C)O	86053304	URRJLJGDNIKNRP-OPQQBVKSSA-N	372.417	3.319	30	1	FGEF	biogenic
COc1ccc(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O	299821408	LUTIFBBSUONQTK-REZTVBANSA-N	362.183	3.084	30	1	FGEF	
N#C[C@@H](F)[C@@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962898957	GKBNDXNHMFRGSK-HDMKZQKVSA-N	362.763	3.183	30	1	FGEF	
CC(C)(C)NC[C@@H](O)CON=C1c2ccccc2CCc2ccccc21	169326560	HGBYRYPGJLGJJH-GOSISDBHSA-N	352.478	3.303	30	1	FGEF	
Cc1cc(NC2=CC(=O)[C@@H](C(=O)OC(C)(C)C)[C@H](C(F)(F)F)C2)no1	73296416	WKRKAVYJLVWSGS-MFKMUULPSA-N	360.332	3.388	30	1	FGEF	
CC(=O)N=C1C=CC2(C=C1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587741215	MIPNWIHFWRXSKZ-YOZOHBORSA-N	363.230	3.431	30	1	FGEF	
Nc1ccnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc12	587090064	JBZAQKTUNRIBMG-UHFFFAOYSA-N	352.160	3.465	30	1	FGEF	
Cc1ccccc1OCC(COc1ccccc1C)OS(C)(=O)=O	2178320091	GMXQTEDJZZJFGG-UHFFFAOYSA-N	350.436	3.106	30	1	FGEF	
Cc1ccc(N=c2[nH]c(Nc3ccc(C#N)cc3)nc(=N)[nH]2)c(Cl)c1	1857650603	BMQRHRLSBFFVCO-UHFFFAOYSA-N	351.801	3.027	30	1	FGEF	
COc1cc2c(c(OC)c1)C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)N2	102113981	MKGJTKVMFXMWFX-NSIKDUERSA-N	371.389	3.379	30	1	FGEF	
O=C(O)C[C@H]1S/C(=N\N=C\c2ccc(F)cc2)N(c2ccccc2)C1=O	29038242	TWRNRSKIISHTFB-IIAOBIFASA-N	371.393	3.139	30	1	FGEF	
C=C(C)[C@H](C)[C@@H]1C=CCC[C@@H]2O[C@@H]2[C@H]2CC(=C)[C@@H](C)[C@@](O)(CC(=O)O1)O2	2356798981	TVKUHAFKZHVVBS-OYMNSCGBSA-N	362.466	3.288	30	1	FGEF	
O=C(NO)[C@@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1	28765857	FITUVVFFBFMCGF-AWEZNQCLSA-N	360.282	3.320	30	1	FGEF	
C=C(CN(C)C)c1nc2c(Br)cnc(Br)c2[nH]1	587191201	RTYAXQHKIDRTNT-UHFFFAOYSA-N	360.053	3.058	30	1	FGEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1F	587896856	ZSZWWLDNIPHIAW-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
CC(C)n1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889514	MKTBZXVCWSWCJC-UHFFFAOYSA-N	350.249	3.481	30	1	FGEF	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=S)Nc1ccc(C#N)cc1	1857542404	BDEOIFYIWXPVNM-CYBMUJFWSA-N	360.483	3.196	30	1	FGEF	
Cc1cc(=O)c(O)c([C@H](O)c2ccc(C#Cc3cccc(F)c3)cc2)o1	1857771202	ASDDYQAIICEIDB-LJQANCHMSA-N	350.345	3.274	30	1	FGEF	
CC1(C)CC=C(c2cc(C(N)=O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	103285568	SVIAQZKBNGIKHO-UHFFFAOYSA-N	363.421	3.226	30	1	FGEF	
COc1cc([C@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)cc(OC)c1O	103693183	PUDUAZMDLAOPEV-KRWDZBQOSA-N	366.377	3.149	30	1	FGEF	
Cc1ccc(S(=O)(=O)/N=C(/CCCCO)N(C(C)C)C(C)C)cc1	45364252	LKLHUGNLTKERIE-HNENSFHCSA-N	354.516	3.364	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCN(C)CC2)c1C=O	587900873	VSBFWONJRZRVNI-UHFFFAOYSA-N	368.864	3.313	30	1	FGEF	
Cc1ccc(/C(=N/O)N2CC[C@@H](N(C)C)C2)c(Oc2cccc(F)c2)n1	72103803	DTJABHCBZGKWMF-VGLIXDPASA-N	358.417	3.093	30	1	FGEF	
Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(C#N)ccc3F)CO2)n1	148294865	HDSQXESMOOPUIZ-PNPHSEOMSA-N	372.425	3.028	30	1	FGEF	
C#CCOc1cc(OC)ccc1C(=O)c1ccc(=O)n(-c2ccccc2C)c1	96915045	LNMHUUAILGYMGU-UHFFFAOYSA-N	373.408	3.398	30	1	FGEF	
CCCNc1cccc(-n2ncc3c(NN=Cc4ccncc4)ncnc32)c1	253782897	UUZWUKJJOLIQMT-UHFFFAOYSA-N	372.436	3.478	30	1	FGEF	
CCc1ccc(/N=C2/S[C@]3(C[C@@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772648480	YGRNWIZRVOUDSG-PCVLPXJCSA-N	352.463	3.345	30	1	FGEF	
N#Cc1cccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(F)cc4[nH]3)C2)c1	2356766122	KWIPZUWFDZJCPH-QFBILLFUSA-N	368.387	3.313	30	1	FGEF	
CNC(=O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)nc(C)cn2c1	29125236	DLDYPQGKBKYAMY-UHFFFAOYSA-N	357.335	3.421	30	1	FGEF	
CC(C)(SCc1nc2cc(C#N)cc(Br)c2[nH]1)C(=O)O	586957922	AUOZWNAKFBDTGH-UHFFFAOYSA-N	354.229	3.293	30	1	FGEF	
COc1cc(OC)cc(-c2cc(=O)c3cc(C#CCCO)ccc3o2)c1	61948136	UZIQBHCFKWTBTG-UHFFFAOYSA-N	350.370	3.211	30	3	FGEF	
C=C1C(=O)[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@@]4(C)[C@@H]5OCCN5[C@H]1O[C@H]3C[C@@H]24	2356576032	LEZMMRATPABCNQ-DCCOYFSTSA-N	355.478	3.121	30	1	FGEF	
O=C1C=C[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]([C@@H]2O[C@H]2c2ccccc2)O1	2356642777	SXDWURVOACIILU-KDXIVRHGSA-N	362.381	3.233	30	1	FGEF	
C=C1CC[C@@H](C(C)C)/C=C/C[C@@](C)(O)C[C@@H](O)[C@@H](O)C(=C)CC[C@@H]1O	238761736	VWTJAPTYTKEMSK-BZSTWYDFSA-N	352.515	3.115	30	1	FGEF	
CCCCCCCCCCCC[C@H](O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O	85584394	IRRNJKVWWBHIHN-DFQSSKMNSA-N	354.487	3.460	30	1	FGEF	biogenic
N#Cc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1	299869318	UJROZOSIFQXQMZ-UHFFFAOYSA-N	359.433	3.256	30	1	FGEF	
CC(C)(C)OC(=O)N(Cc1nc2cccc(C#N)c2[nH]1)C[C@H]1CCCO1	587197728	UUVNUHGFGBOIJR-CQSZACIVSA-N	356.426	3.351	30	1	FGEF	
CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccccc2)c(C(=O)OC)c1	169725490	SOWPJUQOVUWIQS-KRWDZBQOSA-N	350.374	3.198	30	1	FGEF	
C#Cc1cccc(Nc2ncnc3cc(N4CCN(C)CC4)c(F)cc23)c1	1857577405	DMIUITHMCKRAKZ-UHFFFAOYSA-N	361.424	3.246	30	1	FGEF	
CC[C@@H](C)C=C(C)C=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356343671	UHGQPXFZDZCXRO-DYVFJYSZSA-N	355.434	3.363	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)NCC3CC3)cc2)cc1	113410638	NYWXXGVUPJVALZ-QGZVFWFLSA-N	374.484	3.293	30	1	FGEF	
CO[C@]1(C(C)(C)O)C=C2C(=O)C[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	2356614727	FZVXNSNYWGRFJL-KXLDAGHISA-N	364.482	3.349	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)C=Cc1ccccc1)OC(C)(C)[C@@H](O)C2	2356785141	RRZAYLBTMJCGOF-SFHVURJKSA-N	354.402	3.371	30	1	FGEF	
O[C@H](CO/N=C(\Cl)c1nc2ccc(Cl)cc2o1)CN1CCCCC1	43118262	FSGIBVMENYFHMX-BMOWLENRSA-N	372.252	3.245	30	1	FGEF	
O=S(=O)(c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1)C(F)(F)F	587089135	KPZHYSXWMPNZKH-UHFFFAOYSA-N	350.215	3.213	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(F)(F)F)nc1[N+](=O)[O-]	587912059	ABWCYVZVFFNXKM-UHFFFAOYSA-N	359.691	3.415	30	1	FGEF	
COc1cccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)c1	13826693	XWMZCXARFGHYSJ-UHFFFAOYSA-N	351.362	3.005	30	1	FGEF	
CC(=O)O[C@@H]1C/C=C(\C)C[C@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@]31C	169290311	GLBPZQWCAQTCDO-AHVVFXDMSA-N	374.477	3.228	30	1	FGEF	
C=C(C)[C@H](O)[C@H](OC(=O)CC(C)C)c1c(OC)ccc2ccc(=O)oc12	1857744933	SZBDAOSTNLHQSN-AZUAARDMSA-N	360.406	3.369	30	1	FGEF	
N#Cc1cccc(Oc2ccc(C(=O)N3CCCN(C4CC4)CC3)cn2)c1	53298431	IZZYEWRCWWNUKY-UHFFFAOYSA-N	362.433	3.056	30	1	FGEF	
C/C(=N\O)c1ccc2nnc([C@@H](C)c3c(F)cc4ncccc4c3F)n2n1	68248555	XNFDWVKEAJHRAH-CFMDFUGHSA-N	368.347	3.301	30	1	FGEF	
C=C(COC(=O)CC(C)C)[C@@H]1O[C@H]1c1c(OC)ccc2ccc(=O)oc12	13372819	MRAPDOUDLFGIQM-ICSRJNTNSA-N	358.390	3.387	30	1	FGEF	biogenic
Cc1nnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccn12	587890720	BQUMSKLNBITFSV-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
C[C@]1(C#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963446147	HTTAHGJSWLNDHI-UWJYYQICSA-N	359.385	3.058	30	1	FGEF	
CCN1CCN(C2=C(Nc3ccccc3)C(=O)c3ccccc3C2=O)CC1	169341090	BFWJZYJBNNTYLE-UHFFFAOYSA-N	361.445	3.027	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	158286428	DBSZDVZLFLCIOQ-NVBYRHAZSA-N	374.433	3.192	30	1	FGEF	biogenic
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)/C=C(\C)C[C@H]2C=C(CC1=O)C(=O)O2	156952482	IKDLSXKDAWUFQE-YOLGGEQPSA-N	370.401	3.419	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N[C@@H](C)C3CC3)n2)cc1	113414198	OSAOFYTXUBSHEH-CVEARBPZSA-N	362.477	3.154	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CC1	95667103	OLGQWMOQCRZOQB-UFYCRDLUSA-N	350.393	3.082	30	1	FGEF	
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c(O)c1	140701561	MGCSSXJISHHDFW-IUMFQGNOSA-N	368.385	3.370	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	238762349	IOPBGRHISQTQKP-CMHWPKMRSA-N	360.406	3.103	30	1	FGEF	
CCCC#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)C1CCC1)[C@@H](CO)N2	95664197	HCOKTAOOYJBQPH-WMQCIHAUSA-N	352.478	3.314	30	1	FGEF	
C=C1[C@H]2CC[C@@H]3[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@@]3(C2)[C@@H]1O	257406334	DKUYNSVJKKPQRW-IJJAKYGTSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
C=CCN1C(=O)S[C@@H](Cc2nc3cc(OC)c(Cl)cc3[nH]2)C1=O	587039605	TVVRIYYHGKHJDT-LBPRGKRZSA-N	351.815	3.017	30	1	FGEF	
COc1cc(OC)cc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1	587385361	CSDKWJYTYASGFS-FQEVSTJZSA-N	352.390	3.369	30	1	FGEF	
O=C(/C=C/c1cccc(CN=c2cc3c(c[nH]2)[nH]c2ccccc23)c1)NO	1857569868	OKQNHJGRXGVJQM-CMDGGOBGSA-N	358.401	3.269	30	1	FGEF	
C=C1CCC=C(C(=O)O)C[C@H](OC(C)=O)CC(C)(C)C[C@H]1OC(C)=O	2356740889	SGONAANSTCICRU-DLBZAZTESA-N	352.427	3.407	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O	86023345	OOIYDCZXWGFDDL-ZKVCWJDTSA-N	360.494	3.175	30	1	FGEF	in-man
CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586951099	TUNMAPAEDNUVGE-UHFFFAOYSA-N	365.418	3.123	30	1	FGEF	
N#Cc1c(O)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877599	CGZMGVWHXLSZBV-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
C#CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518134	BLGADFPBLPYHPJ-QHCPKHFHSA-N	357.409	3.406	30	1	FGEF	
CCOC(=O)N(C)CC[C@H]1CC=CC(=O)[C@H]1c1cccc(OC)c1OC	1657945	AJAAQOHUYRMIAX-RDTXWAMCSA-N	361.438	3.411	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27438397	RCMKEEXQROBWJI-OLOCUOQDSA-N	358.526	3.380	30	1	FGEF	
N#Cc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1	40834615	ZAXIHIPNQZPMAW-UHFFFAOYSA-N	363.465	3.313	30	1	FGEF	
C=C1[C@H]2CC[C@@H]3[C@](CC[C@@H](C(C)(C)C(=O)O)[C@@]3(C)CC(=O)O)(C2)[C@H]1O	238736670	DKUYNSVJKKPQRW-WEPHZSSBSA-N	350.455	3.322	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(-c3ccncc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1	95896052	SNTSRUMUZQLSJY-NJDAHSKKSA-N	361.445	3.118	30	1	FGEF	
Cc1ncc(N)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881543	PDDZXJMXGVSRGW-UHFFFAOYSA-N	362.260	3.298	30	1	FGEF	
COCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1	113411592	WXRPINSLPQVIRZ-KRWDZBQOSA-N	351.446	3.179	30	1	FGEF	
C[C@@H]1C[C@@]2(C)[C@H](C/C1=N/OCCN)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	118920139	ZFFZVVHQWUFDAX-NEPKHDNPSA-N	374.525	3.355	30	1	FGEF	
CN(C)c1cccc2c(S(=O)(=O)N/N=C\c3ccc(F)cc3)cccc12	29044664	XXEAVVJYFYMGBR-BKUYFWCQSA-N	371.437	3.357	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)[C@H](CO)N(C)C1=O	2356583319	QNQBPPQLRODXET-AUJKITSTSA-N	373.493	3.021	30	1	FGEF	
C[C@H](O)c1oc2c3c1CCC[C@@]3(C)c1cc3c(cc1C2=O)C(=O)C=CC3=O	2356848977	PKGYVGYQORJHED-MGUXCZDKSA-N	362.381	3.455	30	1	FGEF	
COC1=CC(=O)c2c(c(C)c(COc3ccc([N+](=O)[O-])c(C)c3)n2C)C1=O	169312256	VYAQYWQSXFDJMP-UHFFFAOYSA-N	370.361	3.038	30	1	FGEF	
CCCCCCCCc1ccc(CO[C@H]2C[C@H](CO)N(C(=N)N)C2)cc1	1857592867	WQRPNDMRRAULNV-UXHICEINSA-N	361.530	3.435	30	1	FGEF	
O=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\c1cccc([N+](=O)[O-])c1	103218756	AIRIIEQWCMFEQK-ZROIWOOFSA-N	370.346	3.395	30	1	FGEF	
Cn1c2c(c3ccc(Cl)c(Cl)c31)[C@@H](C#N)C1(CCOCC1)NC2=O	73198108	HIFGQZXAQQIWNF-SNVBAGLBSA-N	364.232	3.385	30	1	FGEF	
CC[C@H]1CN2CCC3=C4C=CC=C[C+]4N=C3[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	85643650	JSXIAQRHCVRBJB-AZQGJTAVSA-N	367.469	3.219	30	1	FGEF	biogenic,in-vitro
COC1=CC(=C/C(CC(=O)O)=C2/Nc3ccccc3S2)C=C(OC)C1=O	15953011	XHDHYSYTDKJQJH-XDHOZWIPSA-N	371.414	3.460	30	3	FGEF	
COc1cc(C(=O)/C(C#N)=N/Nc2ccc(C)cc2)cc(OC)c1OC	1857652555	NRXJLQCQDYQRRU-PXLXIMEGSA-N	353.378	3.195	30	1	FGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C\c2ccc(O)c(O)c2)ccc1O	195772523	FFRFJIZJLZXEJX-MFDSWNTHSA-N	354.358	3.067	30	1	FGEF	
COc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(OC)c([N+](=O)[O-])c1	587261172	XHURYALMPCQMME-UHFFFAOYSA-N	359.729	3.075	30	1	FGEF	
COC(=O)[C@@H](C)Cn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C	587902837	QPRYITNHIAIMHQ-LBPRGKRZSA-N	360.841	3.371	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2[C@H]1OC(=O)C(C)=CC	2356403990	ZQBFSKCNVUUQPQ-HGDKKCICSA-N	350.455	3.473	30	1	FGEF	
O=C(CCCC[C@H](OCc1ccccc1)C(=O)Nc1ccccc1)NO	28956668	DGQYQVJKMZAQBV-SFHVURJKSA-N	356.422	3.276	30	1	FGEF	in-vivo
C[C@](O)(CCO)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C	2356542706	BPJRZPAHXODCEI-DXIKWKKSSA-N	374.521	3.159	30	1	FGEF	
C[C@]1(OC(=O)c2ccccc2)COC2=C(Cl)C(=O)C(=O)c3cccc1c32	72107236	XBVJCNITHPHOKX-FQEVSTJZSA-N	368.772	3.462	30	1	FGEF	
CCOC(=O)c1ncnc(Cl)c1C#Cc1cc(Cl)ccc1OC	587903577	UEWXIOTZZHGDPG-UHFFFAOYSA-N	351.189	3.369	30	1	FGEF	
N=c1[nH]oc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12	587888663	LNAWLIWSAZIFHQ-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(C)cc(Br)c1=O	587913091	WKJVOVAQOHTTAN-UHFFFAOYSA-N	352.615	3.210	30	1	FGEF	
CC(=O)/C=C/C=C/c1ccc2c(c1)O[C@@H](CO)[C@H](c1ccc(O)c(O)c1)O2	1609147	RCKPFEXECYJLFV-QHHALNGVSA-N	368.385	3.130	30	1	FGEF	
CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)nc1	1857637349	IAFXYBQUVZBTAG-UHFFFAOYSA-N	351.328	3.475	30	1	FGEF	
CCOc1ccccc1NC(=O)C(=O)/C=C(/O)c1cc(OC)ccc1OC	102594364	VZEFNORFMLIBEC-FOWTUZBSSA-N	371.389	3.209	30	1	FGEF	aggregator
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)/C(O)=C/O	118913122	WZTZVUUYKIOIRV-LMZHSBCYSA-N	358.434	3.162	30	1	FGEF	in-vitro
COc1cc(/C=N\Nc2ncnc3c2cnn3Cc2ccccc2)ccc1O	63291493	ASFADYMEYHSSND-RMORIDSASA-N	374.404	3.035	30	1	FGEF	
C=CC[C@]12CC=CC(=O)[C@]1(O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	2356679363	QVEDXFLSTDBEMG-WTXAKBKRSA-N	374.433	3.200	30	1	FGEF	
CCN(C)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(C#N)cc1	82158996	URFKFIWYXQMDBP-UHFFFAOYSA-N	363.465	3.343	30	1	FGEF	
CCCNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587918613	ZFVJDSKKHBQBEH-UHFFFAOYSA-N	363.866	3.437	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nc(Br)sc1CO	587921141	UYXBYFKMOLLPBA-UHFFFAOYSA-N	358.644	3.460	30	1	FGEF	
O=CC(C=O)c1ccc(-c2nc3ccc4c(c3[nH]2)CCCC4)cc1[N+](=O)[O-]	587262127	OUIODNCKMGUIGC-UHFFFAOYSA-N	363.373	3.498	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(C=O)cn2CC(N)=O	587908922	MGSSQYCRSJSAPC-UHFFFAOYSA-N	366.804	3.001	30	1	FGEF	
CN1C(=O)C[C@H]2CN[C@@](CCC#N)(c3cccnc3Cl)c3cccc1c32	963024822	MBZXFCFSDNEGOQ-RNODOKPDSA-N	366.852	3.336	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1cccc(Cl)c1Cl)C2	13474702	CLYURFQWTBFTGL-SEMHABDUSA-N	362.264	3.404	30	1	FGEF	
O=C(NO)c1ccc(N[C@H]2CCN(c3ccc4ccccc4c3)C2=O)cc1	169229442	LUQUUSLTTOOHNG-IBGZPJMESA-N	361.401	3.176	30	1	FGEF	
COc1cc(/C=C/C(O)=C/C(=O)C[C@@H](O)c2ccc(O)cc2)ccc1O	103544458	VWXOCQKDEKTFRM-NKOSSYNFSA-N	356.374	3.254	30	1	FGEF	biogenic,in-vitro
CN(C)C(=O)N1C(=O)/C(=C/C(=O)c2cccnc2)c2c(Cl)cccc21	101412725	STGRCDGHWXUTJM-FMIVXFBMSA-N	355.781	3.030	30	1	FGEF	
COC1=CC(=O)c2c(c(COc3c(F)cc(F)cc3F)c(C)n2C)C1=O	28864325	CHWOLIZXFNFNQW-UHFFFAOYSA-N	365.307	3.239	30	1	FGEF	
NC(=S)N/N=C\c1c(Sc2ccc(Cl)cc2)nc2sccn12	33365533	VMYUWLTWELHWPY-APSNUPSMSA-N	367.912	3.368	30	1	FGEF	
CN(C)/C=C1/C(=O)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586989130	YAULSCMINQGOFD-UVTDQMKNSA-N	356.381	3.180	30	1	FGEF	
CC(C)(C)OC(=O)[C@H]1CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5714487	KHSCJKRBESUSSQ-TUCQUAOGSA-N	364.358	3.413	30	1	FGEF	
COc1cc(C)c2c(c1)[C@@H](OC)[C@@H]1C(=O)C(O)=C(C(C)C)C(=O)C1=CC2	2356525376	YJHITRZMQVMYLB-LAUBAEHRSA-N	356.418	3.410	30	1	FGEF	
C=C(COC(=O)C(C)(C)C)[C@H]1O[C@@H]1c1c(OC)ccc2ccc(=O)oc12	2356727089	GNFLJKYGOXGALQ-SJLPKXTDSA-N	358.390	3.387	30	1	FGEF	
COc1cc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2O)cc(OC)c1OC	45393471	QFWWGMAZQDMPCF-GQCTYLIASA-N	359.334	3.222	30	1	FGEF	
COC(=O)[C@@]1(C)CCC[C@@]23C(=O)O[C@H](c4ccoc4)C[C@@H]2C(C)=CC(=O)[C@H]13	238739139	NLACKICHBSOXFN-ZFCUWQNASA-N	372.417	3.379	30	1	FGEF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587232056	RYMLPLKQFOZTGG-STQMWFEESA-N	360.845	3.124	30	1	FGEF	
CN(C(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-])c1ccccc1	13833660	XKUQHVAHSNNUKB-WMLDXEAASA-N	373.796	3.074	30	1	FGEF	
CCOc1cc([C@H](CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC	13910652	RYIOVUIVRIACQM-INIZCTEOSA-N	350.374	3.345	30	1	FGEF	
N#C[C@H]1C(=N)OC2=C(C(=O)CN(Cc3ccccc3)C2)[C@@H]1c1ccccc1	169728019	AJNQELVQDIDITE-YLJYHZDGSA-N	357.413	3.256	30	1	FGEF	
CCCCCC(=O)/C=C\[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O	100289977	YRTJDWROBKPZNV-YVMJPVRXSA-N	350.455	3.459	30	1	FGEF	in-vivo
N#CCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1	27420068	FZYPZXTUUYGJBK-CXUHLZMHSA-N	353.330	3.102	30	1	FGEF	
ON=CC1=CCN(Cc2cccc(CN3C=CC(C=NO)=CC3)c2)C=C1	2356840641	MTAFKERHAUVKOP-UHFFFAOYSA-N	350.422	3.118	30	1	FGEF	
CO/N=C(/C(=O)OC)c1ccccc1CSc1nc2ccccc2[nH]1	35328898	XBXOSKNVPBEDFQ-LTGZKZEYSA-N	355.419	3.379	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@@](N)(CO)OP(=O)(O)O)cc1	36178167	KLULNXUHMWEEKT-SFHVURJKSA-N	373.430	3.279	30	1	FGEF	
O=C1C(SCCCCO)=C(SCCCCO)C(=O)c2ccccc21	73139345	QBUTVXDORVKJGE-UHFFFAOYSA-N	366.504	3.289	30	1	FGEF	
CO[C@@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	72181819	LBLCVSGYKDNMHJ-YVEFUNNKSA-N	360.406	3.180	30	1	FGEF	
N#Cc1ccc(-c2nc3cc(I)cnc3[nH]2)cc1F	587142935	GVXBGNCTEPGPBD-UHFFFAOYSA-N	364.121	3.240	30	1	FGEF	
COc1ccc2c(c1OC)[C@@H](c1cnn3ccc(C#N)cc13)N(C)[C@H](C)C2	962572851	QSYINHKXCRJTII-ZUOKHONESA-N	362.433	3.189	30	1	FGEF	
C=CCOC[C@@H]1C[C@@]2(O)C(=O)c3cc(C)ccc3N=C2N1c1ccccc1	1857638521	DDIWZJIMOYNJGU-HTAPYJJXSA-N	362.429	3.434	30	1	FGEF	
CN(C)c1ccc(-c2nc(N3CCc4ccccc4C3)nc(O)c2C#N)cc1	3649568	VAMZOLSIQQIFHP-UHFFFAOYSA-N	371.444	3.350	30	1	FGEF	
O=C(/C=C/c1ccccc1S(=O)(=O)Nc1ccc2ccccc2c1)NO	29133618	WLFMLQBPWNRXHE-ZRDIBKRKSA-N	368.414	3.159	30	1	FGEF	
O=C(CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O)NO	40410732	YNKFVLYVZTWOPK-GDNBJRDFSA-N	370.386	3.021	30	1	FGEF	
CC(=O)O/N=C1/C(c2c(O)n(C)c3c(F)cccc23)=Nc2ccccc21	40763059	GXXOJNZOKVDYJE-CJLVFECKSA-N	351.337	3.425	30	1	FGEF	
CCCCCC(=O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O	87528765	KMQGFEBCBYXSPZ-OABWHSJTSA-N	350.455	3.337	30	1	FGEF	in-vitro
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]1CO	1772640813	ATNSCMUTFYHQGR-AQNXPRMDSA-N	367.424	3.265	30	1	FGEF	
CCOc1ccc(/C=N\NC(=S)N[C@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1	100493002	JELVGAHNVHSJON-QHZPDUTCSA-N	355.507	3.484	30	1	FGEF	
COC[C@@H]1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@]3(C)O[C@@H]3C[C@@H]21	2356466990	ZQXWIYRAINIQET-RZKQDYJMSA-N	364.482	3.166	30	1	FGEF	
C=CC[n+]1ccc(CCC(=O)[C@@H]2Cc3cc(OC)c(OC)cc3S2)cc1	28461047	ZADFRSASESDRFO-NRFANRHFSA-N	370.494	3.396	30	1	FGEF	
CCCNC(=O)[C@@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(C#N)cc1	36389081	ULDMJRLBZDXGOK-GOSISDBHSA-N	369.852	3.079	30	3	FGEF	
CCc1nc2c(o1)C(=O)C(Nc1cccc(O)c1)=C(Br)C2=O	45299349	YURIUWGEIDCDER-UHFFFAOYSA-N	363.167	3.040	30	1	FGEF	
CCCCc1cn([C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1	299831080	HZXSAEJHQANODX-LJQANCHMSA-N	351.406	3.147	30	1	FGEF	
N#Cc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)cc1	299867268	QBCRQEDTANRWSQ-UHFFFAOYSA-N	359.433	3.256	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2[nH]c(O)nc2c1	587911829	SVCHOGMGPUWTMA-UHFFFAOYSA-N	356.765	3.117	30	1	FGEF	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccco2)/C1=C(/O)c1ccc(F)cc1	103805750	JKDSNVJMEZOIEE-NFQPDSGZSA-N	371.364	3.019	30	3	FGEF	
C=C(C)[C@H]1Cc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)c(O)c2)O3)O1	14827686	LERYOHZJWRNSNO-CVEARBPZSA-N	354.358	3.390	30	1	FGEF	biogenic
CSc1ccc(Br)c2ccc(CC3=NO[S@](=O)N3)cc12	40454293	AIVKPZWBUGJXPV-HXUWFJFHSA-N	371.281	3.379	30	1	FGEF	
CCOc1cc(O)c(C(=O)/C=C/c2ccc(C)o2)cc1CN1CCOCC1	40918432	SCQCIZOGTFMLHP-VOTSOKGWSA-N	371.433	3.421	30	1	FGEF	
CO[C@@]1(C(C)(C)O)C=C2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2CC1	238746602	FZVXNSNYWGRFJL-GGPQYSQQSA-N	364.482	3.349	30	1	FGEF	
O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1F	587896348	QVESRYXWVFTYIP-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
CCC(C)=CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356483636	RIPDZKCUAKRGFN-ZWVMISQRSA-N	358.434	3.298	30	1	FGEF	
O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)/C=C/c1ccc(O)c([N+](=O)[O-])c1	29052094	OXIOUIRPKXTNJW-IJIVKGSJSA-N	356.290	3.210	30	1	FGEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1C[C@@H]1OC(=O)[C@]3(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@]13O	2356735168	AHMSSFUETQXFKM-CGYKTZFGSA-N	374.477	3.169	30	1	FGEF	
CCC#CCOC(=O)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(C)C	82082634	JPYMIIUEOZVVKO-OAHLLOKOSA-N	360.435	3.114	30	1	FGEF	
O=C(/C=C/c1cc(O)c(O)cc1Br)c1ccc(O)c(O)c1	142485517	LLLJKOIYSCTHDB-HNQUOIGGSA-N	351.152	3.168	30	1	FGEF	
COc1ccc(N/N=C2/C(=O)c3cccc([N+](=O)[O-])c3N=C2O)c(C)c1	96910612	XAEOJTLIHNTPGB-HKWRFOASSA-N	354.322	3.164	30	1	FGEF	
O=C1/C(=C/c2ccc(O)c(O)c2)CSC/C1=C\c1ccc(O)c(O)c1	13781295	OCEQKZUESGBZAG-ACFHMISVSA-N	356.399	3.292	30	1	FGEF	
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)N/C1=N\Cc1ccco1	15935302	DFPUJGVQFSULNU-SFHVURJKSA-N	371.412	3.388	30	3	FGEF	
COCCCOc1cccc([C@@H]2NC(=O)NC3=C2C(=O)c2ccccc23)c1	73158711	HNEVLTMGONUBIF-SFHVURJKSA-N	364.401	3.063	30	1	FGEF	
CS(=O)(=O)c1sc(-c2ccc(C#N)c(F)c2)c2c1[C@H](O)C(F)(F)C2	1911573070	SOGLLVPAKXSELZ-ZDUSSCGKSA-N	373.377	3.054	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1	95897536	SZGIAZFJUSIEGL-PWRODBHTSA-N	364.420	3.472	30	1	FGEF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(C#N)cc2[nH]1	587266220	XKWIKPHJFZMOMT-VIFPVBQESA-N	352.310	3.424	30	1	FGEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)NCCc2ccc(F)c(C)c21	962092905	OCIUKIPVUHBNIJ-LAUBAEHRSA-N	352.409	3.346	30	1	FGEF	
COc1cc(O)c(CCC(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)cc1	14762520	HGZMVLUPBGGJMI-RMKNXTFCSA-N	372.417	3.412	30	1	FGEF	biogenic,in-vitro
O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2c(F)cccc2F)C1	1857577591	RYHSBRZNTUWVRX-AQXNZCSYSA-N	374.387	3.389	30	1	FGEF	
O=c1[nH]c2ccccc2c(=O)n1-c1ccc(C/C(O)=N/C2CCCC2)cc1	2952597	KNOCKFQVMAGTAZ-UHFFFAOYSA-N	363.417	3.121	30	1	FGEF	
C=C(COC(C)=O)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(C)=CC	2356680917	YQWQVUUCNNQEDF-RTBURBONSA-N	374.389	3.026	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@@H](N)[C@@H](O)CP(=O)(O)O)cc1	36178119	BGPIKLDZOZBUEW-MOPGFXCFSA-N	371.458	3.388	30	1	FGEF	
CC[C@@H](C1CC1)n1nc(C)nc(Nc2cc(OC)c(C#N)cc2C)c1=O	49785315	LQSIMCJTTIFRJT-INIZCTEOSA-N	353.426	3.240	30	1	FGEF	
C=CCNc1c(C(=O)N(CC)CC)c2nnc(C(C)C)n2c2ncccc12	45245736	YMLSFXFNZFVZTI-UHFFFAOYSA-N	366.469	3.481	30	1	FGEF	
CCCCCCCC(=O)NCCCc1nc2ccc(C(=O)OC)nc2[nH]1	587228053	GQIWUCZSXIJXGC-UHFFFAOYSA-N	360.458	3.154	30	1	FGEF	
COc1cc2oc(C)cc(=O)c2c(O)c1C[C@H](C)C1=CC(=O)C[C@H](C)O1	13385314	GFQUJIAHKWWWGM-QWRGUYRKSA-N	358.390	3.256	30	1	FGEF	biogenic,in-vitro
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OCCF)cc1	103219781	OCFFTSBEHPZIQD-UFFVCSGVSA-N	365.311	3.247	30	1	FGEF	
C[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	29126925	PFBMGLARFXVPTE-AZQPONJRSA-N	364.323	3.024	30	1	FGEF	
CC(=O)O[C@]12C=C(C)C(=O)C1=C[C@](C)(O)CC[C@@H]1[C@@H](C[C@@H](C)C2=O)C1(C)C	2356586145	NOEXGDRUUFCERP-UMQKFUSISA-N	374.477	3.156	30	1	FGEF	
O=C(NO)c1ccc(-c2ccc(CNCCOc3ccccc3)cn2)s1	38267437	KARJWFQZRRZWOM-UHFFFAOYSA-N	369.446	3.098	30	1	FGEF	
N#Cc1c(-c2cccnc2)cc(-c2c(O)c3ccccc3oc2=O)nc1N	49088191	IOPQSWXYBYGGOY-UHFFFAOYSA-N	356.341	3.076	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CC1	95866853	QGHPJWJSHFMXIA-XUVXKRRUSA-N	350.393	3.082	30	1	FGEF	
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@H](CO)C[C@H]3[C@@H]1CC[C@@]21C=CC(=O)O1	261117243	IZIRUZCMNOMEER-NIRRKYISSA-N	356.462	3.198	30	1	FGEF	
O=C1Nc2ccccc2/C1=N/n1c(-c2cccs2)nc2ccccc2c1=O	299868165	RAZBYGHZERCHJS-UHFFFAOYSA-N	372.409	3.330	30	1	FGEF	
N#Cc1cc(O)cc(-c2nc3cccc(I)c3[nH]2)c1	587189426	CALGMEZEYSBYPX-UHFFFAOYSA-N	361.142	3.412	30	1	FGEF	
Cc1ccc(CN)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878636	NLBUXQWFVYGMIO-UHFFFAOYSA-N	361.272	3.471	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cs1	587897640	NGLOCCAMZDVBPN-UHFFFAOYSA-N	368.241	3.464	30	1	FGEF	
CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN([C@@H]2C#N)[C@@H]13	101356618	CGDVOGVMBLPRQW-UAVJPNMNSA-N	363.461	3.147	30	1	FGEF	
C=C1C(=O)C[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356620532	WAMOPMAJDMPPBW-PJTPKWCPSA-N	356.418	3.218	30	1	FGEF	
C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C(=O)C=[N+]=[N-]	253656676	WKVYZSVMKCPHFE-BAGYJHRPSA-N	370.493	3.365	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[S@](=O)CC(=O)O)cc1	587919783	WOCKDAZCEJSNGF-DEOSSOPVSA-N	362.834	3.082	30	1	FGEF	
C[C@H]1CCC[C@H](C)N1C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	169297364	WKKHOWMSVUDXPK-WOUPAQLJSA-N	365.861	3.369	30	1	FGEF	
O=C(NO)c1ccc(CN2c3ccccc3Sc3ccnnc32)cc1	1857544732	KTOVMSXHCDOYLZ-UHFFFAOYSA-N	350.403	3.399	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)c1ccoc1)CC(C)=CCC[C@]1(C)O[C@H]21	2356297565	WHPSRZJBRNMPGG-JZBZHOAESA-N	358.390	3.191	30	1	FGEF	
CO[C@H](CC(=Nc1ccccc1)C1=C(O)C(=C(C)C)NC1=O)C[C@H](C)O	2356334887	OWHMOWSDDNPFFS-ZFWWWQNUSA-N	358.438	3.171	30	1	FGEF	
CC(C)Oc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cn1	113412361	PNVGXJWCLHKBRK-INIZCTEOSA-N	363.461	3.121	30	1	FGEF	
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@@H]2[C@@]1(C)c1cc(O)c(C=NCCO)c(=O)o1	2356563633	LBJPAVGFGJSREW-BDMISDERSA-N	359.466	3.273	30	1	FGEF	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@H]([C@H](C)CC)N2	2356715227	RNSOUHHDODDYEH-MUKKUYKPSA-N	369.509	3.491	30	1	FGEF	
N#Cc1c(-c2ccc(Cl)cc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	40951492	KRZPAENRFLPNRU-UHFFFAOYSA-N	365.698	3.317	30	1	FGEF	
C=C1c2ccc3c(c2C[C@]12c1cc(OC)c(O)cc1CCN2C)OCO3	31476727	MDAWGFZRYVVBAS-OAQYLSRUSA-N	351.402	3.082	30	1	FGEF	biogenic
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sccc1CO	587897547	IUIIQKPPTIFTKR-UHFFFAOYSA-N	354.258	3.258	30	1	FGEF	
N[C@H]1Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1	587884603	OQZBDYTUCAOLDU-SFHVURJKSA-N	373.283	3.130	30	1	FGEF	
C=CC[n+]1ccc(CCC(=O)[C@H]2Cc3cc(OC)c(OC)cc3S2)cc1	28461049	ZADFRSASESDRFO-OAQYLSRUSA-N	370.494	3.396	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@](C)(CC(=O)O)[C@H]1CCC(C)=CC(=O)O	2356720523	CAKFMYXVLXBGIL-XTXPVBGVSA-N	350.411	3.032	30	1	FGEF	
O=C(NO)c1ccc(-c2cccc(CNCCc3ccccc3)n2)s1	40576072	CHGCJNQZSHGQTM-UHFFFAOYSA-N	353.447	3.261	30	1	FGEF	
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)cc(F)c2)cc1	653788987	QYLXSQFXDVXKIB-MRXNPFEDSA-N	362.376	3.341	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccnn2c1	587891157	QEDWLGLAOYIVQI-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
CSc1nc(C)c([C@@]2(C)NCCc3c2c(C(C)C)nn3C)cc1C#N	962911086	OMBXCQXTGTXWKU-LJQANCHMSA-N	355.511	3.250	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N/OCCCN)CC[C@@]43C)[C@@H]1CCC2=O	13525380	AHMFXCKPRYTDAX-GBWSWSGSSA-N	374.525	3.499	30	1	FGEF	
COC1=C/C(=C\C=C2\C=Cc3cccc(OC)c3N2)C(=O)C([N+](=O)[O-])=C1	15962192	KRXGISAWGXZOCM-LGBNFOQRSA-N	352.346	3.218	30	3	FGEF	
COc1c(F)c(F)c(C(=O)C=C2Nc3ccccc3NC2=O)c(F)c1F	1857604579	FBFMAYVZWJLYNM-UHFFFAOYSA-N	366.270	3.382	30	1	FGEF	
COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(F)cc3F)O[C@@H]2CO)cc1	7992570	QWSXXVLWKGHNHH-DUXKGJEZSA-N	372.367	3.088	30	1	FGEF	
CCC1=C(C)N/C(=C2/C=CC=CC2=O)N(CCc2ccccc2F)C1=O	100057622	FYHAHJQDCZYGNJ-LVZFUZTISA-N	352.409	3.391	30	1	FGEF	in-vitro
Cc1ccc(S(=O)(=O)/N=C(\OC2CCN(C)CC2)c2ccccc2)cc1	26180005	JWEVDTUEHNGNLI-MRCUWXFGSA-N	372.490	3.241	30	1	FGEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@@H](C)C(=O)C=CC=C[C@H]1C	2356554363	VQMQSHWECMHQGS-SGVZTEBKSA-N	364.482	3.258	30	1	FGEF	
O=C(/C=C/c1cn([C@H](/C=C/c2ccccc2)Cc2ccccc2)nn1)NO	72177343	BVNYGIRBEXYSFN-FYVUJZAJSA-N	360.417	3.294	30	1	FGEF	
Cc1cc(C#Cc2nc3ccc(OCCN(C)C)cc3[nH]2)ccc1[N+](=O)[O-]	587262669	WCFZHCPOGZXMJH-UHFFFAOYSA-N	364.405	3.120	30	1	FGEF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1	586938405	JIHXIBLSLOOITF-GFCCVEGCSA-N	354.435	3.178	30	1	FGEF	
N#CC[C@H](Cc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O	12474754	ISJXIFIROORFFK-JOCHJYFZSA-N	361.489	3.288	30	3	FGEF	
CCCCC[C@H](O)C#C[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCC(=O)O	29317383	WBDKIGYOVKVRLW-IRRXTAOVSA-N	364.482	3.088	30	1	FGEF	
CCCCCCCCOc1ccc(CC[C@]2(C(N)=O)COC(=O)N2)cc1	73224410	JUKNHKHVZNDRMN-HXUWFJFHSA-N	362.470	3.322	30	1	FGEF	
O=C1CCCC2=C1C1(CCSCC1)N=C(Nc1nc3ccccc3o1)N2	64593774	BYBIUNPUXNFLKU-UHFFFAOYSA-N	368.462	3.472	30	1	FGEF	
Cc1cc(C)nc(O[C@@H](C(=O)O)C(C#N)(c2ccccc2)c2ccccc2)n1	72172120	GNOYURORCNYORB-IBGZPJMESA-N	373.412	3.435	30	1	FGEF	
COc1c(C(=O)C2=CN3C=CC=C[C@H]3N=C2)c(O)c(OC)c2occc12	40874676	RHWSROFEPPDMCZ-ZDUSSCGKSA-N	352.346	3.018	30	1	FGEF	
Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@]3(c3cc(C#N)ccc3F)CO2)n1	223177535	HDSQXESMOOPUIZ-WBHUJUFNSA-N	372.425	3.028	30	1	FGEF	
O=C(CCCCCCC(=O)Nc1cc2c(Cl)ncnc2s1)NO	299828485	RKLDLQANLIKPNV-UHFFFAOYSA-N	356.835	3.129	30	1	FGEF	
C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CN1CCCC1	587875463	URXVCVLUZWXVMZ-UHFFFAOYSA-N	351.277	3.308	30	1	FGEF	
COC(=O)[C@H](C)Cn1nc(C)c(C#Cc2cc(Cl)ccc2OC)c1C	587902836	QPRYITNHIAIMHQ-GFCCVEGCSA-N	360.841	3.371	30	1	FGEF	
CCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587885455	JIDGOSMTBOTSME-UHFFFAOYSA-N	350.249	3.310	30	1	FGEF	
C=C[C@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963227029	LZBVLDKIRUUTHG-RBBKRZOGSA-N	360.413	3.272	30	1	FGEF	
CCCCCC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@]2(C)[C@H](O)CCC(C)(C)[C@@H]12	2356871542	YBVXMQREWROXKL-BQLRMLCTSA-N	366.498	3.172	30	1	FGEF	
N#C[C@@H](Cc1ccc2c(cnc3ccccc32)c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219292358	PKYHSYLOBVYURX-BREDGVMVSA-N	370.456	3.079	30	1	FGEF	
CCC#CCOC(=O)[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(C)C	82070323	ZHVRLHKZALHKMY-SFHVURJKSA-N	368.433	3.361	30	1	FGEF	
CCc1nc2c(o1)C(=O)C(Nc1ccc(C#N)cc1)=C(Br)C2=O	45259948	PJXAIULUPIUWIL-UHFFFAOYSA-N	372.178	3.206	30	1	FGEF	
Cc1ccc(-c2ccccc2/C=N/NCCN2CCC[C@@H](C(=O)O)C2)cc1	95595031	WQDAQQXGPVIQKU-FBTHGLLTSA-N	365.477	3.382	30	1	FGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2cccc(O)c2)N1	587832539	JUIBMQHWZOIIHU-BTDLBPIBSA-N	364.214	3.271	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@@H]2CCOC2)N1	587733913	PWZKRFZRQVFVIH-SIVJFFJCSA-N	353.235	3.268	30	1	FGEF	
COC(=O)[C@@H]1CC(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2O1	587909092	QCWSSPFTIDHIMN-IBGZPJMESA-N	370.788	3.255	30	1	FGEF	
Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl	1857637780	DIPLSSSKOMYGTF-UHFFFAOYSA-N	357.767	3.343	30	1	FGEF	
N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21	28820866	NZRPQYGGRRBSKG-UHFFFAOYSA-N	372.432	3.235	30	1	FGEF	
Cc1c(O)c(C)c2oc(=O)c(C3=CC(=O)C[C@H](C)O3)cc2c1[C@@H](C)[C@@H](C)O	38987724	URRJLJGDNIKNRP-OUJBWJOFSA-N	372.417	3.319	30	1	FGEF	biogenic
CCCNc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC	118761447	QSPYZPJWKSJGLE-CSKARUKUSA-N	351.516	3.461	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnn(C[C@@H]2CN(C(C)C)CCO2)c1	587909391	QNTXRMWAAHZMPM-IBGZPJMESA-N	373.884	3.054	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N[C@@H](C)C(=O)O)s1	587920507	GFSNFTLKTIDNFE-JTQLQIEISA-N	363.822	3.013	30	1	FGEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(O)c(CN(C)C)c1)O2	1772583892	SDHJLISGUOUYEM-UWVJOHFNSA-N	355.390	3.087	30	1	FGEF	
C#CCOc1cccc(-c2cc(-c3cccc(OCC#C)c3)[nH]c(=N)n2)c1	1857555886	NAAXPHRHTWEELC-UHFFFAOYSA-N	355.397	3.247	30	1	FGEF	
C[C@@H](CS)C(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1	28754941	PQBMLKMRCJUPJU-AWEZNQCLSA-N	359.447	3.249	30	1	FGEF	
CC(=O)OC[C@@]1(c2ccc(COCC(C)C)cc2OC(=O)C(C)C)CO1	2356390503	FBGVFKXABXCDJN-FQEVSTJZSA-N	364.438	3.209	30	1	FGEF	
Cn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21	4238826	LNPRHOIPLPTHCE-UHFFFAOYSA-N	355.357	3.054	30	1	FGEF	
NC1=C(c2ccc(Br)cc2)C(=O)[C@@H]2CCc3ccccc3N12	101752442	SOAYNLAFYDGCPV-HNNXBMFYSA-N	355.235	3.481	30	3	FGEF	
N#Cc1ccc2nc(CO[C@@H]3CN(Cc4ccccc4)C[C@@H]3F)[nH]c2c1	2356302403	UPBJQGTVIHBEDU-QFBILLFUSA-N	350.397	3.174	30	1	FGEF	
C=C1CCC=C(C(=O)O)C[C@@H](OC(C)=O)CC(C)(C)C[C@@H]1OC(C)=O	2356740892	SGONAANSTCICRU-SJORKVTESA-N	352.427	3.407	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	95618842	BGEJDLFWYUUIAP-GLAZJWTESA-N	360.494	3.055	30	1	FGEF	world
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1[C@H](O)C(CO)=CC2=O	257504781	OOIYDCZXWGFDDL-UASITTHNSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(O)c([N+](=O)[O-])c1	587900445	PVCIUMPAVKPZCY-UHFFFAOYSA-N	361.737	3.149	30	1	FGEF	
NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894365	GOSWGLXJHKOPIJ-UHFFFAOYSA-N	365.235	3.302	30	1	FGEF	
COc1ccc2c(c1OC)[C@]1(C(=O)C(Cl)=C1OC(C)C)N(C)[C@@H](C)C2	962639352	VXFBENRYTFTIDN-JEOXALJRSA-N	365.857	3.234	30	1	FGEF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)cc1	4049612	KCYKVZCAOPBFAU-ICSRJNTNSA-N	363.417	3.207	30	1	FGEF	
Cc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)n2n1	58662318	STQKSJYLWTXRLT-KRWDZBQOSA-N	360.465	3.025	30	1	FGEF	
CN(CCOc1ccc(C[C@H](S)C(=O)O)cc1)c1nc2ccccc2o1	26248971	GJFZTLOBHNSVIY-KRWDZBQOSA-N	372.446	3.269	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)/C=C\c1ccc(O)cc1)OC(C)(C)[C@@H](O)C2	211085994	QEQFJQHKUGWUJK-KKMIYCERSA-N	370.401	3.077	30	1	FGEF	
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C)ccc2[nH]1)C(C)C	40412346	JFKVVALIHUMDKF-KDOFPFPSSA-N	374.485	3.387	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O	238787514	RXYQCXVUMLSFHM-FXKGXGLZSA-N	350.455	3.027	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)c1O	587877545	ABLIYQIAAXVGDV-UHFFFAOYSA-N	350.201	3.115	30	1	FGEF	
CCc1ccc(-c2nc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)cs2)cc1	587016430	VVTNVASHPILQTD-UHFFFAOYSA-N	357.402	3.449	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)O2	587392525	BLMSRXSLPXTWOZ-RNODOKPDSA-N	371.437	3.062	30	1	FGEF	
C=C1C(=O)[C@@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)[C@H]5OCCN5[C@H]1O[C@H]3C[C@@H]24	2356576034	LEZMMRATPABCNQ-SSMNXPEHSA-N	355.478	3.121	30	1	FGEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCCN(C)C)cc1C	72186249	MMUMARHDWOHOKW-UHFFFAOYSA-N	374.510	3.500	30	1	FGEF	
CCOC(=O)C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)C2(CCCC2)O1	40430107	IBKAUPYHAUVKTA-ZDUSSCGKSA-N	354.402	3.417	30	1	FGEF	
C=C1C(=O)O[C@H]2/C=C(\C(=O)O)CC/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CC)[C@H]12	195456091	ILNNCSSDKBHGFO-QAABMMPPSA-N	374.433	3.494	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(=O)c(Cl)c[nH]1	587888779	AMVSAJIWYFYSTG-UHFFFAOYSA-N	369.635	3.046	30	1	FGEF	
Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O	587889802	BGYOFHNBJLMDLA-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
Cc1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2n1	587890792	CNZREZFMJBYYLF-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCC[C@@H]3N)cc2)cc1	1772571358	QTAPOAIUZAWSEL-FKBYEOEOSA-N	372.472	3.294	30	1	FGEF	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccn2)n(CCCO)c1=O	103267964	RHZVFNPLFKNONT-UHFFFAOYSA-N	365.820	3.485	30	1	FGEF	
N#Cc1cc(O)cc(-c2nc3ccc(I)cc3[nH]2)c1	587190017	HGTNTZYUZUFLJQ-UHFFFAOYSA-N	361.142	3.412	30	1	FGEF	
O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1	13779791	NTWPNMLRTBRVIB-SJORKVTESA-N	352.544	3.163	30	1	FGEF	
C[C@](O)(CN1CCc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1	1857593547	JUYBCLBCKNJJMB-IBGZPJMESA-N	373.815	3.103	30	1	FGEF	
CC=CC(=O)C[C@H]1C(=O)C=C[C@]1(CCCCCCCC(=O)O)OC(C)=O	2356847492	OWTADLKGUKYLCP-PXNSSMCTSA-N	364.438	3.394	30	1	FGEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873393	RIISOTGEFCRHCA-RBZQAINGSA-N	366.549	3.473	30	1	FGEF	
CC(C)NC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]1CO	95898138	GQNJFXBZXQABNJ-AQNXPRMDSA-N	367.424	3.263	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2cnnc12	587891314	YAQVZZWYXLPADQ-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
COc1cc(/C(=N/O)c2nc(-c3ccccc3F)no2)cc(OC)c1OC	653692123	LGPILEGFGACJHT-QNGOZBTKSA-N	373.340	3.128	30	1	FGEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1N	587894782	ZTPAVZFDPMIBOJ-UHFFFAOYSA-N	366.223	3.007	30	1	FGEF	
N#CC[C@]1([C@@H]2CCOC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568318	HNEMTHZDJQSEIA-ASUYLVSUSA-N	351.358	3.043	30	1	FGEF	
CCOC(=O)[C@H](O)c1ccc(OC)c(C#Cc2cc(Cl)ccc2OC)c1	587900694	PPICGAHNYPLYPF-LJQANCHMSA-N	374.820	3.354	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@@H](C#CC(C)(C)C)C=C[C@H]1OC(=O)OCC	7992123	SAXCNNFCPDKEKF-KFWWJZLASA-N	354.399	3.074	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CC1	95667091	OLGQWMOQCRZOQB-HSALFYBXSA-N	350.393	3.082	30	1	FGEF	
Cc1cc2c(o1)C(=O)C1=C(C(=O)C(O)=C3C(C)(C)C(=O)CC[C@@]13C)C2=O	85976682	ROKKWWWUAUNDCB-FQEVSTJZSA-N	354.358	3.054	30	1	FGEF	biogenic
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccc(O)cc2)N1	587830563	DDQRENWQEHUTIQ-DYZYQPBXSA-N	364.214	3.271	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCc3nc(S)c(C#N)cc31)O2	587411308	SDIDSQPAJVFUAB-LJQANCHMSA-N	351.431	3.330	30	1	FGEF	
COc1ccc2c(c1)[C@@]1(C=CC(C(C)C)=CC(=O)[C@H]1O)N(C(C)C)CC2	962095288	YIXUGGSPWOAECS-FGZHOGPDSA-N	355.478	3.239	30	1	FGEF	
Cc1ncnc(-c2ccc(C(F)(F)F)nc2)c1C#Cc1ccc(N)nc1	167266829	HONRWORJJSIFBP-UHFFFAOYSA-N	355.323	3.243	30	1	FGEF	
C[C@@](/C=N/OCCN1CCC[C@@H](C(=O)O)C1)(CCC#N)c1ccccc1	1857590712	AVRPIIUOQPKCKE-VBNICISZSA-N	357.454	3.047	30	1	FGEF	
C=CC[C@]1([C@H](C)[C@@H](O)Cc2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O	2356495731	CHICGHALZFQFLW-YDGKCNFYSA-N	374.477	3.350	30	1	FGEF	
COc1c(O)c2c3c(c1O)C(=O)[C@H]1C(=C3C(C)=CC2=O)O[C@H](C)C1(C)C	2356644221	XIMAORIDJQINRT-CLAHSXSESA-N	356.374	3.218	30	1	FGEF	
CS(=O)(=O)/N=C(\O)c1cccc(OCc2ccc3ccccc3n2)c1	26484247	DUYUCISOJWDCNT-UHFFFAOYSA-N	356.403	3.078	30	1	FGEF	
O=C(/C=C/N1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1O	45392515	QJMFBBALDBRPSQ-JXMROGBWSA-N	373.836	3.431	30	1	FGEF	
CC1(C)O[C@@H]1Cc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12	238733234	HDNFWXZRZOETKX-MRXNPFEDSA-N	354.358	3.297	30	1	FGEF	
CCS(=O)(=O)c1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1	587191380	TXSKANNKNUPBJC-LBPRGKRZSA-N	355.419	3.368	30	1	FGEF	
CCOC(=O)c1nnc2ccc(C#Cc3cc(Cl)ccc3OC)cc2n1	587907334	JEOUOQNUFQWXNO-UHFFFAOYSA-N	367.792	3.263	30	1	FGEF	
O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2/C1=N\OC[C@H]1CO1	1772615685	RLDMEKSLKHHWGR-VQBLRLLFSA-N	367.792	3.248	30	1	FGEF	
CC[C@H]1OC(=O)[C@H](C)C(=O)/C(C)=C/[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	5599141	IUDAFVFBMHXFER-KVWKJMLKSA-N	350.455	3.012	30	1	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C(F)(F)F)cc1	103180634	OTHBOVAXSPPOFJ-XQNSMLJCSA-N	366.339	3.381	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccccc2F)[C@@H]1C#N	95871790	AFRKDICTSWXDDB-ZCNNSNEGSA-N	367.424	3.265	30	1	FGEF	
Cc1cc(C(=O)NCc2ccc3cc(C(=O)NO)sc3c2F)oc1C	299858517	DQQTYKMXOBQAIL-UHFFFAOYSA-N	362.382	3.299	30	1	FGEF	
COc1cccc(C(=O)On2c(-c3ccccc3)nc3ccccc3c2=O)c1	299852082	NAJOWPQBTWFOEA-UHFFFAOYSA-N	372.380	3.341	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c12	587091164	GHCSUJGBZDFEGM-UHFFFAOYSA-N	353.691	3.486	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(NC(C)=O)c1	587904800	XSXQGZIHNKDVND-UHFFFAOYSA-N	357.793	3.493	30	1	FGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587192239	XCYDFQLGGMTTGW-OAHLLOKOSA-N	361.449	3.326	30	1	FGEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC=C)[C@H]1c1ccc(O)cc1	169687588	BKTHXPJDHUQGPT-PKOBYXMFSA-N	369.417	3.299	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc(CCc2ccccc2)c(C(=O)OC)c1O	1857568171	MYGXHCXXKFQMLV-KRWDZBQOSA-N	356.418	3.149	30	1	FGEF	
CC1=C(CSC(=S)NN2CCCCC2)C(=O)c2ccccc2C1=O	1857752541	DLVAWZMYQFVHSF-UHFFFAOYSA-N	360.504	3.391	30	1	FGEF	
NC(N)=Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cn1	26166326	MQAWKKFGLSLALH-UHFFFAOYSA-N	371.400	3.251	30	1	FGEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1)C(=O)O	29545736	WTOUTMLLIMSOGX-IPELMVKDSA-N	371.502	3.366	30	1	FGEF	
C=CCCCC[C@H](C)CCCC=CC#C[C@H](OC)C(=O)OC[C@@H](O)CO	2356789784	DSHVFFJHFLQPPI-UFYCRDLUSA-N	366.498	3.010	30	1	FGEF	
COc1ccc(-c2cs/c(=N\N=C/c3ccc4c(c3)OCO4)[nH]2)cc1	33428824	KKVKGEUFPXGIDV-OCKHKDLRSA-N	353.403	3.415	30	1	FGEF	
C=CC[C@@]1(C)C(=O)Oc2c(O)c3c(c(C)c21)C(=O)C(O)=C(C(C)C)C3=O	238742117	ZUNWTFNKTRYUOQ-HXUWFJFHSA-N	356.374	3.301	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1O[C@@H](C)C(=O)O	587899948	HPTXGLFFPIZFCD-LBPRGKRZSA-N	358.777	3.413	30	1	FGEF	
C=CCNC(=S)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O	587658271	NMTKAGHMRFDGPL-UHFFFAOYSA-N	357.385	3.250	30	1	FGEF	
C[C@@H](/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)c2c1CCCC2)C(C)(C)C	13806496	HTKVADIXULYRRP-GDYQHCFXSA-N	351.450	3.292	30	1	FGEF	
C[C@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	14685014	ZGZOBNGYHLFQFW-TZTCFGBESA-N	368.813	3.140	30	1	FGEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@H](O)[C@H]1O	2356479241	JCZUMYXAXWKJTF-BJLQDIEVSA-N	350.455	3.217	30	1	FGEF	
CCOC(=O)[C@@H](C)SC1=C(NC(C)(C)C)C(=O)c2ccccc2C1=O	40584207	XNGJMVGPDYEXKQ-LLVKDONJSA-N	361.463	3.350	30	1	FGEF	
O=C1ON=C2C=C(c3ccc(O)cc3)C[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]12	299818663	AHMPTAFNHKBHQV-SJLPKXTDSA-N	350.330	3.400	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CC(=O)N1CCOCC1	587901420	BUJLOMNFQWNKCF-UHFFFAOYSA-N	369.848	3.150	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)OC2	587885068	XLZOKBHXZBSGRX-UHFFFAOYSA-N	374.223	3.374	30	1	FGEF	
CCCS(=O)(=O)N1CCC(c2nc3cc(C#N)cc(Cl)c3[nH]2)CC1	586951942	CNEIRDUNLUVRAL-UHFFFAOYSA-N	366.874	3.007	30	1	FGEF	
CCCc1nc(Cn2cc(C#Cc3cc(Cl)ccc3OC)cn2)no1	587909627	XHQBHZFZLPBESD-UHFFFAOYSA-N	356.813	3.329	30	1	FGEF	
CC1(C)[C@H](C#N)[C@H]1[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962714406	ONTPBQWKFQCFHF-WBOJAVRRSA-N	370.346	3.454	30	1	FGEF	
C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)cc1	1857766184	JXTSWQXYCMDQEA-GOSISDBHSA-N	355.390	3.365	30	1	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@H]([C@H]3CC[C@@H](O)CC3)CC[C@]12C	101122248	BXTBYVDGHWICHN-OLJJHHJISA-N	366.546	3.049	30	1	FGEF	
N#Cc1cc(F)cc(C#Cc2csc(I)n2)c1	66066180	JDLGXXACHMRZQQ-UHFFFAOYSA-N	354.147	3.158	30	1	FGEF	
O=C(O)COc1ccc(/C=C2\C(=O)C3CCN2CC3)c(Cl)c1Cl	169344903	BTDOHLIZNQTVAX-YRNVUSSQSA-N	356.205	3.092	30	1	FGEF	
CC[C@@H](C)C=CC=C(C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356365613	OSPMXVSYIVNQHQ-CXAGYDPISA-N	355.434	3.363	30	1	FGEF	
CCc1nn(-c2cccc(OC)c2)c2ncnc(N/N=C/c3ccncc3)c12	3938392	YBGWEQDFSPWADT-WYMPLXKRSA-N	373.420	3.228	30	1	FGEF	
CC(C)c1cc2c3c(c1O)OC(=O)C[C@]3(C)C1=C(OC(=O)C1(C)C)C2=O	14683920	SLNRYWAUSKGTMP-FQEVSTJZSA-N	356.374	3.116	30	1	FGEF	biogenic
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2cccc(Cl)c2)[C@@H]1O	40847251	NCSBMDAOMUEETK-IRXDYDNUSA-N	356.809	3.215	30	1	FGEF	
CN1C(=O)[C@H](CC(=O)NCC2CCCCC2)SC1=Nc1ccccc1	252608884	HORRHAYTGMQHEF-INIZCTEOSA-N	359.495	3.335	30	3	FGEF	
C[C@@H]1N(C)C=CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587336923	ANTCEAXKUKOBAM-DKIOLRDMSA-N	367.376	3.046	30	1	FGEF	
Nc1cc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887616	UZKNGRGGHDFBKD-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccn2c1	587890989	IDMBWSCPARRQME-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1	587158100	JCJNVGIYGKMXRD-UHFFFAOYSA-N	372.425	3.271	30	1	FGEF	
N#CCc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888537	MRTCUPFHFDXCEH-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
NCc1sccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896200	KNPSFUOYSOVLSP-UHFFFAOYSA-N	353.274	3.224	30	1	FGEF	
Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@H](C)C#N)c12	169708381	WHJAVEQIDDAZLR-MRVPVSSYSA-N	371.397	3.272	30	1	FGEF	
O=C(O)[C@H]1CCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2)C1	1857551587	ACRHSNXUBOGPIH-QPNANDPSSA-N	356.397	3.250	30	1	FGEF	
C=CCc1c(OC(C)=O)c2cccnc2n(-c2ccccc2OC)c1=O	26189879	KPCZJSWDKYXJOY-UHFFFAOYSA-N	350.374	3.048	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3(O)CC3)cc2)cc1	113410830	KLEIMUPGJGUDNZ-QGZVFWFLSA-N	363.457	3.057	30	1	FGEF	
CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCC#N	4049591	NJWYDAYYRJIGDG-AZUAARDMSA-N	363.417	3.207	30	1	FGEF	
CN(C)/C=N/c1c(C=O)c(-c2ccccc2)nn1-c1cccc([N+](=O)[O-])c1	102399755	PKDHDLKCEHQLFK-DEDYPNTBSA-N	363.377	3.481	30	1	FGEF	
O=[N+]([O-])C/C(=N\N=C/c1oc(O)c2ccccc12)Nc1ccc(F)cc1	102280389	QMLJCLUAMHVSQV-OCKHKDLRSA-N	356.313	3.399	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NCC(C)C)nc2)cc1	113409456	WUQAVFNYLWCWDP-MRXNPFEDSA-N	350.466	3.011	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1	95896135	JEZYHEBRQWUWRW-GIWBLDEGSA-N	373.456	3.070	30	1	FGEF	
C=CCn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O	653795235	HZVDZBZLPCZZMW-UHFFFAOYSA-N	366.730	3.353	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(Cl)n1	587890178	UBEFVGSROSITPD-UHFFFAOYSA-N	354.624	3.147	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4O)coc23)O1	13339983	CQTPXERAFJKQTG-INIZCTEOSA-N	352.342	3.456	30	1	FGEF	endogenous,in-man
N#Cc1c(F)c(F)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1F)CCN3	102843877	KPUYVSUCQWRCDJ-UHFFFAOYSA-N	368.318	3.066	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C(C)C[C@H](OC(=O)C(C)=CC)[C@H]12)C=C3C	2356447675	AFBZZDSPQOILGX-SOADLSRISA-N	374.433	3.000	30	1	FGEF	
CN(CCOc1ccc(C[C@@H](S)C(=O)O)cc1)c1nc2ccccc2o1	26248964	GJFZTLOBHNSVIY-QGZVFWFLSA-N	372.446	3.269	30	1	FGEF	
C[C@H](C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356637436	SCUKZAGRSCWQEL-GVBZGLEYSA-N	374.477	3.005	30	1	FGEF	
CN(C)CCCSc1ncc(/C(=N\O)c2ccc(Cl)cc2)n1C	38463321	SJGYKYIXSMGFNF-CYVLTUHYSA-N	352.891	3.344	30	1	FGEF	
COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1ccccc1OC(C)C	72101623	KSRZVDGKDJZJQH-CQSZACIVSA-N	359.426	3.421	30	1	FGEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)CC3)[C@@H]2CC1	195524076	CFHWIDOLENEWAL-BTQWJGQCSA-N	351.462	3.256	30	1	FGEF	
Cc1ccc(N2CCc3ncnc(N[C@@H](C)c4cnccn4)c3C2)c(C#N)c1	148485666	DDHBJPXDGDYUCA-HNNXBMFYSA-N	371.448	3.183	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H]2CN[C@H](C(=O)O)C2)cc1	587906225	VNAPUKCOGJLCNT-LPHOPBHVSA-N	369.848	3.354	30	1	FGEF	
O=C1C=CC(=CNN2C(=O)c3ccccc3N[C@H]2c2ccc(O)cc2)C=C1	13124988	HFTCNJYDXMZUDQ-HXUWFJFHSA-N	359.385	3.042	30	3	FGEF	
C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)C(=CC)COC(C)=O	2356635228	XHWUNPZPNDRXBE-OALUTQOASA-N	358.390	3.320	30	1	FGEF	
O=C1N=C(O)[C@@H](O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	38796608	YFXHJOOGCZHBBQ-XBUYPFFFSA-N	353.256	3.010	30	1	FGEF	
C[C@@H](Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(CC#N)cc1	45495644	KAPULXDNYAEFQI-IEBWSBKVSA-N	363.461	3.305	30	1	FGEF	
C[C@@H](NS(C)(=O)=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	40896947	AGGRDHRJDWHWOX-FZKQIMNGSA-N	362.882	3.476	30	1	FGEF	
N#C[C@H]1[C@H](c2ccc(C#CC3CC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1	95896272	JANMIEHCIPDHLD-BDTNDASRSA-N	374.415	3.080	30	1	FGEF	
COc1cc(/C=C2\CN(C)C/C(=C\c3ccncc3)C2=O)cc(OC)c1	1857588288	BZGAASOFXDKSMX-YPOGWSRFSA-N	350.418	3.080	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N[C@H](C)C3CC3)nc2)cc1	113412448	OPOODBIZLKBNKL-HZPDHXFCSA-N	362.477	3.154	30	1	FGEF	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccco2)/C1=C(/O)c1ccc(F)cc1	103805732	JKDSNVJMEZOIEE-MCRVGECQSA-N	371.364	3.019	30	3	FGEF	
N#C[C@H](Cc1ccc2c(c1)CCc1ccccc1-2)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219308814	LBTNQDABYUUSSI-SRYPRDQNSA-N	371.484	3.144	30	1	FGEF	
O=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O	33985160	LVLQYGYNBVIONY-PSPARDEHSA-N	350.455	3.337	30	1	FGEF	endogenous,in-man
C[C@H](O)CCC[C@@H](O)/C=C/C1=C(C/C=C/CCCC(=O)O)C(=O)CC1	138913723	PPYRMVKHPFIXEU-OXJJJNAVSA-N	350.455	3.315	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]nc(O)c12	587889393	VKABRFMPOFKLEJ-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356449791	YGPVSWCRLPDKIL-ZACQAIPSSA-N	360.406	3.103	30	1	FGEF	
CCOC(=O)CNc1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587227652	RFHVEVODEHKUEL-UHFFFAOYSA-N	355.785	3.125	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C#CCO	587880321	WUJSWHZAKNNBKB-UHFFFAOYSA-N	372.251	3.048	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2cccc(O)c2)N1	587834086	QPFFRLZODIORKN-QGHHPUGFSA-N	364.214	3.271	30	1	FGEF	
CC[C@@H]1OC=CC(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587833513	NJVGLCZHILAXLO-LUFJJVMOSA-N	354.219	3.209	30	1	FGEF	
N#Cc1ccc(OCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1	587191166	QGFGMRZBLFZSBF-UHFFFAOYSA-N	372.178	3.474	30	1	FGEF	
N#Cc1cc(O)cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1	587190602	KHRMDXQRXPSPFN-UHFFFAOYSA-N	359.139	3.478	30	1	FGEF	
O=C(Nc1ccc(/C=C2\NC(=O)c3ccccc3C2=O)cc1)c1ccco1	13817082	JSDSHRMABOJGIO-ATVHPVEESA-N	358.353	3.499	30	1	FGEF	
CC(C)COc1cccc(O)c1-c1cc([C@H]2CCCNC2)c(C#N)c(N)n1	28363800	HCZMHLCSAHGURN-AWEZNQCLSA-N	366.465	3.410	30	1	FGEF	
CC1(C)O[C@@H]2Oc3ccc(C(=O)C=Cc4ccccc4)c(O)c3[C@H]2[C@H]1O	2356568433	BIKNREOOENVYGF-SXLOBPIMSA-N	352.386	3.260	30	1	FGEF	
C[C@H]1CC(=O)C2=C(O1)O[C@@]1(C)CC[C@]3(O)C(C)(C)C=CC(=O)[C@]3(C)[C@@H]1C2	36375461	AXKTZQUAUIMSFK-JAOKXYOYSA-N	360.450	3.067	30	1	FGEF	
CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc(C)cc2)n1	82073388	GQRRBEUMRGHQTH-GOSISDBHSA-N	366.417	3.211	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2ccccc2n1	587889587	OLXLVSQJCULNKU-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
C#CCNC(=O)Nc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386827	LJAZVJGGRFNDDZ-OAQYLSRUSA-N	363.417	3.213	30	1	FGEF	
N=C(N)c1ccc(N/N=C/c2ccc(Oc3ccc(C(=N)N)cc3)cc2)cc1	6092624	HQOIHEJLPJWAFK-LGJNPRDNSA-N	372.432	3.493	30	1	FGEF	
C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4O)coc23)O1	13339985	CQTPXERAFJKQTG-MRXNPFEDSA-N	352.342	3.456	30	1	FGEF	endogenous,in-man
CCCCCC(=O)C=CC=CC=CC=C[C@H](O)[C@H](O)CCCC(=O)O	2356284577	KMQGFEBCBYXSPZ-RBUKOAKNSA-N	350.455	3.337	30	1	FGEF	
C=CCCCC[C@H](C)CCCC=CC#C[C@@H](OC)C(=O)OC[C@@H](O)CO	2356789783	DSHVFFJHFLQPPI-SLFFLAALSA-N	366.498	3.010	30	1	FGEF	
N#CCN(Cc1ccccc1)[C@@H]1CCC[C@]1(O)C#Cc1ccc2c(c1)OCO2	73314593	JJNDPYFTNGMDEA-PKTZIBPZSA-N	374.440	3.076	30	1	FGEF	
O=C1Oc2ccc3ccccc3c2C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1	72175848	RPFHKXXCTZJZON-FXBPSFAMSA-N	361.313	3.318	30	1	FGEF	
CCCCCCCN(CC)C[C@H](O)c1ccc(NS(C)(=O)=O)cc1	43335032	LXKXPXMLUGCFTK-SFHVURJKSA-N	356.532	3.384	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)/C=C/[S@](C)=O)[C@@H]2C	85847680	PUIKQNUXMJPABH-MFUAXXQBSA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
C=CCOc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F	145552872	IUYBREVMXPBARL-UHFFFAOYSA-N	373.356	3.207	30	1	FGEF	
N#Cc1cc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)ccc1N	587250102	SXEMNXVCDZWEPK-UHFFFAOYSA-N	357.167	3.144	30	1	FGEF	
CC(=O)O[C@@H]1C=CC(C)(C)[C@@H]2CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]4[C@]21C	2356342111	IWHCUIYQYFOMEF-KQMIIMEJSA-N	372.461	3.330	30	1	FGEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-n3cnnn3)cc2)c1	27196492	IKNQSUNXNUHSTL-HXUWFJFHSA-N	374.448	3.099	30	1	FGEF	
COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)cc1O	2356457267	JPUDEIBVUZNDCK-UHFFFAOYSA-N	368.385	3.370	30	1	FGEF	
C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@](O)(CO)C(=O)CC(C)=C[C@@H](C)C1	2356765065	MFTGIGRQMUHIHT-ZELHYINTSA-N	364.482	3.116	30	1	FGEF	
Cc1cc(C)c2cc(C#N)c(N3CCN(C(=O)c4ccncc4)CC3)nc2c1	84617747	MCVFWOGXKBOEBO-UHFFFAOYSA-N	371.444	3.081	30	1	FGEF	
Cc1ccc(COc2ccc(C(=O)/C=C/c3cnc(N)nc3N)cc2)cc1	49088999	UPIRPTAUDCZLPJ-DHZHZOJOSA-N	360.417	3.425	30	1	FGEF	
C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1O	261160623	QUUNPIAHOSLMAC-UHFFFAOYSA-N	366.377	3.022	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C=O)(c1cccc(Br)c1)O2	587379168	ZVHUOJSWJOXBQL-QGZVFWFLSA-N	360.207	3.399	30	1	FGEF	
COC(=O)[C@@H](CCC#N)[C@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428575	KGJPFLWBSLJDGF-PZPWOCDFSA-N	371.433	3.320	30	1	FGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cnc(C#N)cn2)N1	587774225	UGUOVWDMGYOSQZ-FVMDXXJSSA-N	361.218	3.048	30	1	FGEF	
CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1	587885170	BTTIWDLCKATEQO-UHFFFAOYSA-N	350.249	3.229	30	1	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3cccc(O)c3)CC[C@]12C	3946451	AZCBVSXFISQWEQ-JLIBIOAPSA-N	360.498	3.371	30	1	FGEF	
CC(C)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1	26146950	XBAOLOHDSBRVKM-UHFFFAOYSA-N	360.468	3.033	30	1	FGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@H](OC)C[C@@]21C	2356501326	VEOHTUFTOVEAPW-SDKWBIKASA-N	356.462	3.246	30	1	FGEF	
CC1=C(OCCCCCN2C(=O)C(=O)c3ccccc32)[C@@H](C)SC1=O	71315876	MMPVAXYNLPKRIK-CYBMUJFWSA-N	359.447	3.339	30	1	FGEF	
C[C@@H]1C[C@@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	14685012	ZGZOBNGYHLFQFW-ZWZTZDBGSA-N	368.813	3.140	30	1	FGEF	biogenic
C=C1C(=O)O[C@H]2/C=C(\C(=O)O)CC/C=C(/C)C[C@@H](OC(=O)/C=C(\C)CC)[C@H]12	195456086	ILNNCSSDKBHGFO-GCZKQFARSA-N	374.433	3.494	30	1	FGEF	
O=C1C(Br)=C(Nc2cccc(Cl)c2)C(=O)c2[nH]cnc21	40424206	OFUSJAHPWUGBGY-UHFFFAOYSA-N	352.575	3.161	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N[C@H](C)C(=O)O)s1	587920508	GFSNFTLKTIDNFE-SNVBAGLBSA-N	363.822	3.013	30	1	FGEF	
COCCN(c1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	13605169	KVNMMVFYGPFFPV-VQTJNVASSA-N	352.434	3.284	30	1	FGEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cccc(-c3ccc(Cl)cc3)c2)C1	1857576349	YUVOACFMYSDLMS-UVFHJLJLSA-N	371.868	3.241	30	1	FGEF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1	587142794	DFDIEILCVPRXHM-UHFFFAOYSA-N	372.425	3.271	30	1	FGEF	
CCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1	13682692	WUMLUKPMTBLSQX-UHFFFAOYSA-N	368.277	3.375	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(Oc3cccnc3)nc2)cc1	169706428	WOESRCIZVAUCBL-MRXNPFEDSA-N	372.428	3.131	30	1	FGEF	
N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1	4055312	YZDFVQLOJKAWRI-FUHWJXTLSA-N	353.809	3.462	30	1	FGEF	
COc1ccc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)c(OC)c1	103220826	WUBALBPLQYHBRR-OQLLNIDSSA-N	367.401	3.183	30	1	FGEF	
N#Cc1c(Cn2ccc3c4c(ncc32)C(=O)N(O)CC4)ccc(F)c1Cl	71319081	QEVIGVRBJVLLLY-UHFFFAOYSA-N	370.771	3.136	30	1	FGEF	
CC[C@H](/C=C(C)/C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO	238783630	RZNMCGWGYUMEOL-YKVLIFSQSA-N	369.417	3.157	30	1	FGEF	
CCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21	95878669	IFUKARKVVLQZDE-JMUQELJHSA-N	360.457	3.172	30	1	FGEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587882940	OPJBQXGVYHGTJT-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)OC(C)(C)[C@@H](O)C2	2356401837	QEQFJQHKUGWUJK-SFHVURJKSA-N	370.401	3.077	30	1	FGEF	
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@@H](O)C1)O[C@@H]4OC	2356553350	XERAFJSRTHPUGI-POBLZQCHSA-N	364.482	3.059	30	1	FGEF	
N#Cc1ccc2nc(CO[C@@H]3CN(Cc4ccccc4F)C[C@H]3F)[nH]c2c1	2356727480	OZXYISQUWXQOBQ-VQIMIIECSA-N	368.387	3.313	30	1	FGEF	
C=C(C(C)=O)[C@H]1CC(=O)c2c(O)c(C(C)C)c(O)c3c2[C@]1(C)CC(=O)O3	14690257	ZZTRHSUISCWRCE-BIBXISHDSA-N	358.390	3.136	30	1	FGEF	biogenic
CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc([Si](C)(C)C)cc1	196276163	VAVHEWXMRGSNCR-DYTRJAOYSA-N	356.498	3.121	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897933	NNNWBBIMLFTPNA-YESZJQIVSA-N	361.228	3.486	30	1	FGEF	
COc1cc([C@@H]2CC(=NO)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O	95558454	ZAJAHHBFJVMXQI-IYBDPMFKSA-N	372.421	3.453	30	1	FGEF	
Cc1nc(C)c(/C=C2\COC/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C	1772611952	FJSGJXXTHMOGHY-ZEELXFFVSA-N	364.449	3.183	30	1	FGEF	
N#C[C@@H](C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1	18056407	BAPOFSSMUJSJBQ-HNNXBMFYSA-N	372.384	3.006	30	1	FGEF	
COc1cccc([C@@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)c1OC	103693202	LUXBCPDZCGORHQ-QGZVFWFLSA-N	350.378	3.443	30	1	FGEF	
C#CCNC[C@@H](O)COc1ccc(-c2ccc(Br)cc2)cc1	96934641	KWAPKFHAFXQNME-QGZVFWFLSA-N	360.251	3.079	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CCO)cc1	587884324	IWQGABIMMAISSJ-UHFFFAOYSA-N	362.256	3.239	30	1	FGEF	
CC1=C(C(=O)OCc2ccccn2)[C@@H](c2ccco2)C2=C(CCCC2=O)N1	1857654471	QLIGYUIBAJXXGX-HXUWFJFHSA-N	364.401	3.386	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=CC(=O)N(c2ccc(F)cc2)C1=O	587917050	YOQIOGZPMYOYMB-UHFFFAOYSA-N	355.752	3.339	30	1	FGEF	
Cc1c(-c2ccc(C(N)=NO)cc2)oc(-c2ccc(C(N)=NO)cc2)c1C	1772647233	RMKHFNDGGALCMM-UHFFFAOYSA-N	364.405	3.419	30	1	FGEF	
COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3F)c2C)C1=O	1857618003	FFYFFIKXPGVWCS-UHFFFAOYSA-N	354.381	3.193	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2nccn2C)N1	587757368	UYYXGJFCGPHUJR-QLJPJBMISA-N	363.234	3.013	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(Cl)c(Cl)cnc3[nH]2)C1=O	587039048	OVNGVNZIXOGUAM-SSDOTTSWSA-N	357.222	3.057	30	1	FGEF	
CC[C@H](C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)C)[C@H](CC=C(C)C)C1=O	1642676568	NSXFYBTVDGTYNT-JTATUJABSA-N	362.466	3.481	30	1	FGEF	
N/C(=N\O)c1ccc(-c2ccc(C3=CC[C@](O)(CC(=O)O)CC3)cc2)cc1	13739732	GNZRZHWYSIAHCP-OAQYLSRUSA-N	366.417	3.221	30	1	FGEF	
CCCCC/C=C\C[C@@H]1/C(=C\[C@H]2O[C@@H]2CCCC(=O)O)C(=O)C[C@@H]1O	103159706	HHCKGRLRYHXQJS-AWTHKCOKSA-N	350.455	3.412	30	1	FGEF	
CCOc1cccc(/C=N\N/C(S)=N/c2ccccc2[N+](=O)[O-])c1O	73285370	LPGGQSCGNNJPPA-YVLHZVERSA-N	360.395	3.240	30	1	FGEF	
N#Cc1cccc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1F	149993146	VLGLNDOFUIPXSV-INIZCTEOSA-N	358.348	3.141	30	1	FGEF	
CC[C@@H](C)/C=C(C)/C=C/C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	238789428	SYRNKUQPFVFKTE-DQKODWHNSA-N	355.434	3.363	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1C#N	95667347	KHMCBEMQMRBVTH-ZCNNSNEGSA-N	367.424	3.265	30	1	FGEF	
COc1cccc(-n2ncc3c(NN=Cc4ccc(F)cc4)ncnc32)c1	254071204	RAOQCDVBADRLDK-UHFFFAOYSA-N	362.368	3.409	30	1	FGEF	
CSc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587896576	PBCOFCFBFOKFTG-UHFFFAOYSA-N	366.273	3.216	30	1	FGEF	
COc1ccc(Cl)c2c1CCN[C@H]2[C@H](C=O)c1cnc2ccccc2n1	963257560	KQVRBVRUITWYNP-XCLFUZPHSA-N	367.836	3.461	30	1	FGEF	
CCCOc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cn1	113412039	LBXOEEWRSDKMFS-INIZCTEOSA-N	363.461	3.122	30	1	FGEF	
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]12C	27443690	PLFAZJPFLYHZOZ-RIHITMGFSA-N	364.482	3.044	30	1	FGEF	
COC1=C[C@]2(C=CC1=O)c1c(cc3c(c1OC)OCO3)[C@H]1O[C@H]2[C@@H](C)[C@H]1C	2356572699	KFAKTJBGJAPGSR-IMAMLAABSA-N	370.401	3.057	30	1	FGEF	
N#Cc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1	34804098	BBMOKTSVCCSMSO-UHFFFAOYSA-N	353.337	3.449	30	1	FGEF	
N#Cc1nc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2nc1C#N	587149227	IRQGKQCVRTUVSX-KRWDZBQOSA-N	369.363	3.437	30	1	FGEF	
N#CCOc1ccc(Cl)cc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962904333	VPTITMVZTAQFSE-YOEHRIQHSA-N	360.772	3.070	30	1	FGEF	
COc1ccc(C#Cc2ccc([C@@H](O)c3oc(C)cc(=O)c3O)cc2)cc1	1857770873	FCQXZUXMIGCRIM-HXUWFJFHSA-N	362.381	3.144	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)[C@@H]2CCCNC2)nc1	587908456	WMBBAZUSVOABBA-MRXNPFEDSA-N	369.852	3.082	30	1	FGEF	
N#Cc1nc(NCc2ccc(F)cc2)c2c(n1)N(Cc1ccccc1)CN2	40431112	AIVFXMXVJVWMMO-UHFFFAOYSA-N	360.396	3.489	30	1	FGEF	
N#Cc1cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2cc1C(F)(F)F	587249375	KCDLHXCWAVZVEA-UHFFFAOYSA-N	360.295	3.330	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncnc1C1CC1	587880619	URWWCQBMEREYAL-UHFFFAOYSA-N	360.244	3.371	30	1	FGEF	
CN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)C1	1857563108	FKLTXCOMXDZOLZ-BGPOSVGRSA-N	353.353	3.110	30	1	FGEF	
O=c1cc(-c2ccccc2)oc2cc(OC[C@H]3CO3)cc(OC[C@H]3CO3)c12	1857745182	RZEWIOZSINTPGY-JKSUJKDBSA-N	366.369	3.015	30	1	FGEF	
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H]([C@@H](C)O)C1=O	101563019	MOMBVLIMWZDBMW-GQPZWNIBSA-N	373.493	3.068	30	1	FGEF	
COC1=C/C(=C(\S)NCc2ccccc2)C=C(Br)C1=O	100477350	AWGSBOWWDDHMJM-PTNGSMBKSA-N	352.253	3.309	30	3	FGEF	
C=C(C)COC1=CC(=O)/C(=C2/NNC(C)=C2c2ccccc2OC)C=C1	100536623	SFZWJNUOLAOOFX-LTGZKZEYSA-N	350.418	3.404	30	3	FGEF	
CO[C@@H]1C(=O)C2=C(C(=O)C=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@]12OC	2356554441	WXOIGAVZFIKUTG-CEMLEFRQSA-N	374.477	3.217	30	1	FGEF	
C=C(C)C(=O)[C@H](OC(=O)C(C)C)c1c(OC)c(OC)cc2ccc(=O)oc12	14589489	LUCNKHZKYQWUHH-LJQANCHMSA-N	374.389	3.196	30	1	FGEF	biogenic
O=C(N1CCc2nc(C#Cc3ccccc3)sc2C1)N1CCC(F)(F)C1	96273034	FXGSFYZZIHCOQJ-UHFFFAOYSA-N	373.428	3.362	30	1	FGEF	
CC1(C)O[C@@H]2Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3[C@@H]2[C@H]1O	96917817	BIKNREOOENVYGF-DJEMMMCISA-N	352.386	3.260	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CCC1	95871939	MBVIIFJNVBZECO-NJDAHSKKSA-N	364.420	3.472	30	1	FGEF	
O=C(/C=C1\NC[C@@H]2c3ccccc3CCN2C1=O)c1cccc(Cl)c1	96934369	KUMDORNEXYNWMS-UWKDKTGGSA-N	352.821	3.136	30	1	FGEF	
C[C@@H](O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889310	XPAFOPQMYHBIRK-GFCCVEGCSA-N	363.244	3.152	30	1	FGEF	
O=C(/C=C/C(F)(F)F)c1c(CO)oc2cc(Br)cnc12	587275580	DPKVXLBUSYEJLB-OWOJBTEDSA-N	350.090	3.384	30	1	FGEF	
COC(=O)c1ccc([C@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587428472	OTAMQUPBYWBZCX-IERDGZPVSA-N	363.369	3.038	30	1	FGEF	
CC[C@H](C)Oc1nccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)n1	169706368	CMFLXVBEKRLBCO-HOTGVXAUSA-N	351.450	3.121	30	1	FGEF	
CCOC(=O)OC[C@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1OC(=O)OCC	7992514	LMEOATCLLZCZND-OKZBNKHCSA-N	374.389	3.077	30	1	FGEF	
CCO/C(O)=C1C(=N\C)\CC(C)=C(C(=O)OC)[C@H]\1c1cccc([N+](=O)[O-])c1	101007176	SJUDXLARFPCFQC-KOGUXQPZSA-N	374.393	3.449	30	1	FGEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(C)cc(C)c1	36476236	UDNPRGGEWJCFBY-ATJXCDBQSA-N	352.482	3.261	30	1	FGEF	
C=CCN1CCN(/C(=N\O)c2cccnc2Oc2cccc(C)c2C)CC1	72185892	SHSBODAUSVHNEG-ATJXCDBQSA-N	366.465	3.430	30	1	FGEF	
COc1c2c(c(C(C)(C)[C@@H]3CO3)c3oc(=O)ccc13)OC(C)(C)CC2=O	43062773	CMWOABWIHCQQOU-LBPRGKRZSA-N	358.390	3.222	30	1	FGEF	
CC[C@H](/C=C(C)\C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO	238783634	RZNMCGWGYUMEOL-LUEVTQKGSA-N	369.417	3.157	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1[nH]c(C)c(C(C)=O)c1C)[C@@H](C2)C3=O	587439027	UDPNZAWRUXEBCU-YCRPNKLZSA-N	364.401	3.399	30	1	FGEF	
CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1OC(=O)[C@H]2[N+](=O)[O-]	963244267	VQHILSSAEASAOC-YFZFPPMRSA-N	366.417	3.151	30	1	FGEF	
COc1ccc2c(c1OC)[C@@]1(C(=O)C(Cl)=C1OC(C)C)N(C)[C@@H](C)C2	962639363	VXFBENRYTFTIDN-WLRWDXFRSA-N	365.857	3.234	30	1	FGEF	
CCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	1772651991	WHOXYECHYKBCER-ZMOGYAJESA-N	368.441	3.326	30	1	FGEF	
COc1ccc(C(=O)C2=Cc3cc(OC)c(OC)cc3CO2)c(OC)c1	14638398	QILGYKLDMADCHK-UHFFFAOYSA-N	356.374	3.475	30	1	FGEF	biogenic,in-vitro
N#Cc1ccc2c(-c3cc4cc(CN5CCOCC5)ccc4[nH]3)n[nH]c2c1	14949226	QJRKDESSUVYBDT-UHFFFAOYSA-N	357.417	3.415	30	1	FGEF	
C[C@H](NS(C)(=O)=O)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	40896950	AGGRDHRJDWHWOX-UGSOOPFHSA-N	362.882	3.476	30	1	FGEF	
CCCCCCCCCC#Cc1cc2cn(COCCO)c(=O)nc2o1	43481801	VQILOWPDPDNLRJ-UHFFFAOYSA-N	360.454	3.448	30	1	FGEF	
CCc1ncnc(N2CCC(O)(C(C)C)CC2)c1C#Cc1ccc(C)nc1	148853555	ADTBLSNEZSDCAS-UHFFFAOYSA-N	364.493	3.130	30	1	FGEF	
N#Cc1cccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12	587150234	QSJBWJJKZNPAKC-ZDUSSCGKSA-N	352.344	3.229	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1c(Cl)cccc1Cl)C2	13474708	XYFMPZJEELAGIL-SEMHABDUSA-N	362.264	3.404	30	1	FGEF	
COc1cc(O)c(C=CC(C)(C)O)c(O)c1C(=O)C=Cc1ccc(O)cc1	2356559558	KOWOOXVTWKELMT-UHFFFAOYSA-N	370.401	3.492	30	1	FGEF	
O=C(NO)[C@]1(F)[C@H](c2ccccc2)[C@H]1c1ccc(-c2ncc(F)cn2)cc1	211282525	MREATSZIGJDNKB-HLIPFELVSA-N	367.355	3.377	30	1	FGEF	in-vitro
C[C@@H]1C[C@@H](C)CN(C[C@H](O)CO/N=C(\Cl)c2nc3ccccc3o2)C1	43073541	RAYBYLNFQKRJTQ-WUZNIWPWSA-N	365.861	3.084	30	1	FGEF	
COC1=C2CCCC/C=C/Cc3ccc(O)c(c3)C(=C(OC)C1=O)C2=O	238777054	KWQWBTXVUAAJDY-GQCTYLIASA-N	354.402	3.475	30	1	FGEF	
COc1cccc(-c2cc(O)cc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)c1	587933397	NHXBOJFUDBFBSC-UHFFFAOYSA-N	368.356	3.144	30	1	FGEF	
CCOC(=O)c1cnc2c(C#Cc3cc(Cl)ccc3OC)cnn2c1C	587911837	UAKGDZQNQYZMEY-UHFFFAOYSA-N	369.808	3.276	30	1	FGEF	
CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890122	QMNNGCMQQAYRCZ-UHFFFAOYSA-N	363.244	3.498	30	1	FGEF	
CN(C)c1ccc([C@H]2[C@@H]3C=C[C@@H](C3)[C@@]2(C#N)C(=O)O)c(Br)c1	5569583	XTYSSMRBGBHTIB-VODVUFLWSA-N	361.239	3.399	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1sc(Cl)cc1Cl)C2	13474721	NVSPQWQLZDPWEP-ZKJCPEAXSA-N	368.293	3.466	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C=N\NC(=N)N	169302267	YMDBTXVUGBHBOY-RYJAJNKWSA-N	358.530	3.395	30	1	FGEF	
COCCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(C)=O)=C1C	8682078	ZZPZLNDFRJTYHF-HNNXBMFYSA-N	367.243	3.025	30	3	FGEF	
C[C@H](O)C[C@H](C)c1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O	2356570801	WIBDCAWHCQGGBZ-RYUDHWBXSA-N	358.390	3.280	30	1	FGEF	
N#Cc1ccc(-c2n[nH]c3c2Cc2cc(OC4CCOCC4)ccc2-3)cn1	43077388	MUVDSAOJPXCZQY-UHFFFAOYSA-N	358.401	3.472	30	1	FGEF	
O=C(/C=N/O)c1ccc(NCC2CCN(Cc3ccccc3)CC2)nc1	146105811	XDCGBPPIOALLJU-OEAKJJBVSA-N	352.438	3.048	30	1	FGEF	
CCn1ncc(C#Cc2cc(Cl)ccc2OC)c(Br)c1=O	587912573	SGHSWZMEIUYHNB-UHFFFAOYSA-N	367.630	3.088	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc(O)[nH]c2cn1	587889796	YMSQPZNRWCNBRT-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
CO/N=C(/c1ccccc1)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)cc1	13760199	IOEJOCUCGGGDAO-XMSCMFJESA-N	366.339	3.337	30	1	FGEF	
C/C(N[C@@H]1CCCC[C@H]1N/C(C)=C1\C=CC=CC1=O)=C1/C=CC=CC1=O	103821275	QYVKIRYMZLVBMT-AZBDOTAUSA-N	350.462	3.415	30	3	FGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(=CC)COC(C)=O	2356496866	QDMKPJRHOAHMJH-OALUTQOASA-N	374.389	3.026	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cscc1CO	587899247	YKFWRXOPMGZNIP-UHFFFAOYSA-N	354.258	3.258	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C(\C)c4ccncc4)ncnc32)c1	14946206	VLVPOEGJBANBDN-ZMOGYAJESA-N	359.393	3.055	30	1	FGEF	
COc1cccc(-n2nc(C)c3c(N/N=C(\C)c4ccncc4)ncnc32)c1	14946207	MMXTYLZRZDGJDX-ZMOGYAJESA-N	373.420	3.364	30	1	FGEF	
C=CCN(C1=NCCN1)c1c(Br)cccc1Br	28228607	FOEDZLPEXQVCIO-UHFFFAOYSA-N	359.065	3.163	30	1	FGEF	
C[Si](C)(C)C#C[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	196214619	FIWZIEWIQDDGQS-OAHLLOKOSA-N	354.313	3.354	30	1	FGEF	
N#Cc1sc2ncnc(N3CCNCC3)c2c1-c1ccc(Cl)cc1	96922361	KYOFCVSYKHBWST-UHFFFAOYSA-N	355.854	3.293	30	1	FGEF	
COc1cc(-c2ccncc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1	95590212	ULSWBNKDTMSHNY-CYBMUJFWSA-N	359.433	3.175	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCC3)[C@H]2CO)cc1	95896015	DRYQKBTZNUWAKS-QHAWAJNXSA-N	350.462	3.207	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NC(=O)C21CCNCC1	587908573	BOJRMIHXOYGLRI-UHFFFAOYSA-N	366.848	3.322	30	1	FGEF	
Cc1nc(-c2ccccc2)c(C(=O)N2CCN(c3cccc(C#N)c3)CC2)o1	103291300	MSCZVZKHHCITMJ-UHFFFAOYSA-N	372.428	3.484	30	1	FGEF	
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@H]2[C@@]1(C)c1cc(O)c(C=NCCO)c(=O)o1	2356563636	LBJPAVGFGJSREW-SBHBAVJQSA-N	359.466	3.273	30	1	FGEF	
N#Cc1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1	84617666	GGNJVOIJSOFBDO-UHFFFAOYSA-N	364.434	3.052	30	1	FGEF	
CCOC(=O)[C@@]1(O)C[C@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)O1	49803014	QLPRNLHCKHHZHX-QVKFZJNVSA-N	374.433	3.094	30	1	FGEF	
NC(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1	586910801	SOCWQLKUXLOEMC-FQEVSTJZSA-N	369.465	3.311	30	1	FGEF	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	587038861	NAIGLNMKVCTKBJ-UHFFFAOYSA-N	367.394	3.172	30	1	FGEF	
CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C=C(C)C)cc2)CC1	13444694	ZQJARSFDPKNFNT-UHFFFAOYSA-N	374.481	3.379	30	1	FGEF	
Fc1cccc(OCCO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)c1	169311217	OCIBHCDQSZGBQL-HLNJFSBGSA-N	367.380	3.456	30	1	FGEF	
COc1cc(/C=N/n2c(O)csc2=S)cc(Br)c1O	169689143	CFZKANSQKGXTJO-YIXHJXPBSA-N	361.242	3.344	30	1	FGEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@H](NC(=O)OC)c1ccc2ccccc2c1	7992315	ZLBUXOKGIKETAF-ZWKOTPCHSA-N	355.390	3.171	30	1	FGEF	
O=C1C=CC(=C2NNC(c3ccccc3)=C2c2nc3ccccc3[nH]2)C=C1	104000274	CXWJDXIHBQHJEZ-UHFFFAOYSA-N	352.397	3.488	30	3	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1C(F)(F)F	103180627	OUUCTMANLLMYNM-XQNSMLJCSA-N	366.339	3.381	30	1	FGEF	
COc1ccc2c(=O)c(C#CCOC(=O)C3C(C)(C)C3(C)C)coc2c1	64559214	KUKGPGVQIKMQQD-UHFFFAOYSA-N	354.402	3.379	30	1	FGEF	
C=C(C(C)=O)[C@H]1CC(=O)c2c(O)c(C(C)C)c(O)c3c2[C@@]1(C)CC(=O)O3	14690255	ZZTRHSUISCWRCE-GIPWTMENSA-N	358.390	3.136	30	1	FGEF	biogenic
CC(C)C#Cc1ccc([C@H]2[C@H]3CN(CC4CC4)CCCCN3[C@H]2CO)cc1	95873554	DIZBDIPONFSNKR-SGNDLWITSA-N	366.549	3.329	30	1	FGEF	
CCCCCCCCNS(=O)(=O)C[C@H]1NCc2cc(OC)ccc21	96020226	IJXNHLLLMFVNEH-GOSISDBHSA-N	354.516	3.119	30	3	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CCC1	95666858	DQDHGWGMBISUHJ-NJDAHSKKSA-N	364.420	3.472	30	1	FGEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOC(=O)c1cccnc1	1857535088	UXLCZXXNMNPEDO-NGVUMRSOSA-N	373.493	3.371	30	1	FGEF	
C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(OC)cc1	104015844	HYBIJDCUBKSBFO-VVTMIQRTSA-N	369.377	3.107	30	1	FGEF	
C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(C)C)[C@H]2O[C@H]2C2=C[C@H]1OC2=O	2356333520	SNGMXRAYMWQRSS-ZEAHVMKUSA-N	372.417	3.173	30	1	FGEF	
CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1-c1ccccc1	64528211	XOGAWBOINWDZML-UHFFFAOYSA-N	358.445	3.473	30	1	FGEF	
O=C(Nc1ccc2c(/C=N/c3cccnc3)n[nH]c2c1)Nc1nncs1	653725588	QYXFBNVWZORPAA-QGMBQPNBSA-N	364.394	3.204	30	1	FGEF	
COc1ccnc(-n2cccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C#N	587392026	VMMSCLOQLKOZTG-LJQANCHMSA-N	374.400	3.350	30	1	FGEF	
C#CCNC(=O)[C@H]1Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O	586994923	BOTCVLSBMZRODL-INIZCTEOSA-N	352.393	3.144	30	1	FGEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1	13729007	HNLYUBHKEYFILB-OAQYLSRUSA-N	356.429	3.257	30	1	FGEF	
CC[C@@H](C#N)Cn1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1	205722275	SHPXQWGLNNELFO-JTQLQIEISA-N	353.352	3.335	30	1	FGEF	
COc1ccc(C(=O)O)cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1	26965135	YUXNQMBHQSETEY-UHFFFAOYSA-N	370.796	3.167	30	1	FGEF	
C=CC[C@]12CC=C[C@H](O)[C@]1(OC)O[C@H](Cc1ccc3c(c1)OCO3)[C@H]2C	2356510220	QHESFLLVIBCLKF-VJXVFPJBSA-N	358.434	3.219	30	1	FGEF	
CN/N=C(/c1ccc2c(ccn2C)c1)c1ccc(OC)c(OC)c1OC	45290054	VKOSOIHOGHJHMQ-PYCFMQQDSA-N	353.422	3.176	30	1	FGEF	
C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCC(C#N)CC2)cc1	84670930	HAUALKSCXFKSJA-GOSISDBHSA-N	369.509	3.358	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(Br)cc2)Nc2ccccc2S1(=O)=O	148925431	CFOJYPLHPPFZKW-HUUCEWRRSA-N	363.236	3.282	30	1	FGEF	in-vivo
CN1CCN(c2ccc(-c3[nH]c4cc([N+](=O)[O-])ccc4c3C#N)cc2)CC1	587649101	PXCDEHNXXKMTGY-UHFFFAOYSA-N	361.405	3.367	30	1	FGEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@@H]4CCOC4)ccc3c2)cc1	584630226	SQYMCTJPGTZYIX-MRXNPFEDSA-N	359.385	3.417	30	1	FGEF	
CCOC(=O)OC[C@H]1O[C@H](C#CC(C)(C)C)C=C[C@@H]1OC(=O)OCC	13783030	SAXCNNFCPDKEKF-SOUVJXGZSA-N	354.399	3.074	30	1	FGEF	
CCn1c(O)c(/C=N/N=C2CCCC2)c2ccc(C3=NNC(=O)CC3)cc21	5432330	JSSZNVSHNWUBSL-CIAFOILYSA-N	365.437	3.330	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(OC)cc(O)c(C(=O)C=Cc2ccccc2)c1O	2356716002	ZEXHRYKSZPKMJA-QGZVFWFLSA-N	354.402	3.482	30	1	FGEF	
N#Cc1nc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2nc1C#N	587241924	FGEQQHCYXADTLX-UHFFFAOYSA-N	353.345	3.212	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1cc(OC)ccc1OCC#N)[C@@H](C2)C3=O	587427857	GPXGUQWHXCQFCB-MGPUTAFESA-N	351.358	3.095	30	1	FGEF	
Cc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877293	CNRKDGLJWVZYOI-UHFFFAOYSA-N	372.255	3.466	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2oc(N)c(C=O)c(=O)c2c1	587908877	KQMTYKYIYYLUTA-UHFFFAOYSA-N	353.761	3.250	30	1	FGEF	
CC1=C2C(=CO[C@H](C)[C@@H]2C)C(O)=C(Cc2c(O)c(C)c(C)oc2=O)C1=O	2356803588	XGSFTGPACVBVKR-GZMMTYOYSA-N	358.390	3.155	30	1	FGEF	
CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)CC	34987772	PKOGLXVAYQWMMT-ZRDIBKRKSA-N	358.486	3.239	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)C[C@@H](c2ccc(O)c(O)c2)O3)O1	14827684	LERYOHZJWRNSNO-HOTGVXAUSA-N	354.358	3.390	30	1	FGEF	biogenic
CCCCCCCCCCC#Cc1cn([C@H]2C=C[C@@H](O)C2)c(=O)[nH]c1=O	95607158	HWHCIRZNIAWLFC-RBUKOAKNSA-N	358.482	3.281	30	1	FGEF	
COc1ccc([C@@]2(C#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1	962561599	DIFAVUBGWKCNFQ-SZNDQCEHSA-N	352.434	3.356	30	1	FGEF	
COC(=O)[C@]12CCCC(C)(C)[C@@H]1C[C@@H](OC)C1=C2C(=O)C(=O)C(C(C)C)=C1	1857542766	KFJHKHSLKPWOCY-ZMPRRUGASA-N	374.477	3.422	30	1	FGEF	
C=C1CC[C@H]([C@]2(C)CC[C@H](C(C)(C)NC)O2)[C@@H]2[C@@H]1CC[C@](C)(O)[C@H]2NC	2356841081	NEMWFIFFLWGFIO-WRKHRYLDSA-N	364.574	3.254	30	1	FGEF	
N#Cc1cc(S(=O)(=O)c2cc(F)cc(F)c2)cc2c3c(oc12)CCNC3	147567616	COTOBORSWFRBFA-UHFFFAOYSA-N	374.368	3.061	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2)C1	95596498	HHKMIBKDVKAEDC-PTZPRWATSA-N	369.440	3.213	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CC1	95866575	QGHPJWJSHFMXIA-AABGKKOBSA-N	350.393	3.082	30	1	FGEF	
C=C1CC[C@H]2CC[C@@]34O[C@]3(C2(C)C)[C@](O)(C/C(C)=C/[C@H](O)C1)O[C@@H]4OC	238765384	XERAFJSRTHPUGI-MNECLBQXSA-N	364.482	3.059	30	1	FGEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](C)c2ccccc2)CC1	13833217	ZRHXIDNBBYHAQJ-UWJYYQICSA-N	362.477	3.293	30	1	FGEF	
COc1cccc(-c2cn(C)c3c(N/N=C/c4ccncc4)ncnc23)c1	14946123	AIMXZBBUVLQOEG-BHGWPJFGSA-N	358.405	3.485	30	1	FGEF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1C[C@@H](C(C)(C)O)O2	2356443224	DVMVNDJIBYYIFF-IBGZPJMESA-N	354.402	3.371	30	1	FGEF	
CCOC(=O)c1c(N/C=C2\C=CC=C(C)C2=O)sc2c1CCN(C)C2	103990714	NJSMWTRLMFIDOP-JLHYYAGUSA-N	358.463	3.294	30	3	FGEF	
CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\[S@](C)=O)[C@@H]2C	39052281	GJJOCUQOAXECJY-DLTBZFPDSA-N	350.480	3.462	30	1	FGEF	
CCCCCCCCCCC/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](C)(O)NC2=O	43469821	GOQDTDAWLLFRIT-KLDWGVECSA-N	351.487	3.399	30	1	FGEF	
COC1=C[C@]2(C=CC1=O)c1c(cc3c(c1OC)OCO3)[C@@H]1O[C@H]2[C@@H](C)[C@@H]1C	238776750	KFAKTJBGJAPGSR-KYQZHZQVSA-N	370.401	3.057	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1O[C@H](C)C(=O)O	587899945	HPTXGLFFPIZFCD-GFCCVEGCSA-N	358.777	3.413	30	1	FGEF	
CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889126	GHCKGRGIGRNSNP-UHFFFAOYSA-N	363.244	3.498	30	1	FGEF	
COCCN1Cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2C1=O	587907038	CIPLBCMYICDXNU-UHFFFAOYSA-N	355.821	3.351	30	1	FGEF	
C=CCn1c(SCC(=O)[C@H](C#N)C(C)=N)nc2sc(C)c(C)c2c1=O	17539589	RQKLUMRUOYWPHJ-GFCCVEGCSA-N	374.491	3.101	30	1	FGEF	
COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H](O)CC3)CC2	6716248	KVNUZHZCPXXATF-PPRFWAEMSA-N	352.434	3.402	30	1	FGEF	
COc1cc(/C=N/OCc2ccccc2)c(OC)c2c1C(=O)C=CC2=O	26397351	XXZILCFSDVVYET-SRZZPIQSSA-N	351.358	3.190	30	1	FGEF	
C=CC[C@]1(OC)C=C([C@@H](C)[C@H](O)c2ccc3c(c2)OCO3)C(OC)=CC1=O	13311466	CDPCVAVRWKUUPZ-UBWHGVKJSA-N	372.417	3.086	30	1	FGEF	biogenic
CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1ccc(OC)cc1	43443157	FADRQBZMENHUGU-MRXNPFEDSA-N	373.386	3.322	30	1	FGEF	
Cc1cc(C=O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887688	YRWOFFYALAOATP-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)/C=C/N(C)C)n1	587907517	OTXYCCNCXRDXHC-ZHACJKMWSA-N	357.841	3.223	30	1	FGEF	
C#CCN1CCC[C@@H](CN(CCOC)C(=O)c2ccc3ccccc3c2)C1	1772571410	FTXYXGOUTSVXAQ-LJQANCHMSA-N	364.489	3.274	30	1	FGEF	
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O	1903249	RXMKLFVSZVLRCV-DOMZBBRYSA-N	369.552	3.353	30	1	FGEF	
O=C1N[C@H]2CCCC[C@@H]2NC1=C(C(=O)c1ccccc1)C(=O)c1ccccc1	102978070	HGKFYLQRKPQHNL-ROUUACIJSA-N	374.440	3.037	30	1	FGEF	
Cn1c(CO[C@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2F)nc2ccccc21	2356317889	YIQQPTUARDAXDI-PXNSSMCTSA-N	364.424	3.184	30	1	FGEF	
CCO/N=C/c1ccc(OCCCN2CCN(c3ccncc3)C2=O)cc1	28388560	NUMLIIPWSQJBDV-CJLVFECKSA-N	368.437	3.163	30	1	FGEF	
CCOC(=O)C1=C[C@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1	49808284	GAMZEPMAVDMLFK-OAHLLOKOSA-N	355.434	3.472	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@H]3CN(CC4CC4)CCCCN3[C@H]2CO)cc1	95873391	RIISOTGEFCRHCA-TZRRMPRUSA-N	366.549	3.473	30	1	FGEF	
O=c1[nH]c2ccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2[nH]1	1483725	PNSPSQVGHSAHIY-UHFFFAOYSA-N	363.436	3.302	30	1	FGEF	
CC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2CC[C@H](C)[C@@]3(O)C1=O	141928107	VKFQFGWXKKFZLB-QFMPVXEGSA-N	374.477	3.361	30	1	FGEF	
CC[C@H](C)/C=C(C)\C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1	238781242	AYCHHMYWQIVWMV-SRZVSANZSA-N	360.450	3.257	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nccn12	587891306	XVUHRYBBDAMGSF-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
N#Cc1c(N)nc(SCc2cccc(CO)c2)c(C#N)c1-c1ccco1	1857598418	AWILPOCGXGKWER-UHFFFAOYSA-N	362.414	3.452	30	1	FGEF	
N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1	4206930	STMNLLRJGRWIOI-AEFFLSMTSA-N	353.809	3.462	30	1	FGEF	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1c(=O)o[nH][n+]1-c1ccccc1	6575822	DDNPZBPYIXQWJA-DHZHZOJOSA-O	361.299	3.160	30	1	FGEF	
CC1=CC(=O)[C@@H]2[C@](C)(C(=O)O)CCC[C@]23C(=O)O[C@H](c2ccoc2)C[C@@H]13	2356615146	WPQYOHWTYUVAGM-QBSBYYDBSA-N	358.390	3.290	30	1	FGEF	
Cc1sc(/N=C(\N)NCc2ccccc2)nc1-c1ccc(O)c(O)c1	27633203	LPLCLBDATSUYLB-UHFFFAOYSA-N	354.435	3.266	30	1	FGEF	
C=CCNC(=S)Nc1ccc(OCc2n[nH]c(=S)n2CC=C)cc1	40955481	MBGGOEHFJUMWOW-UHFFFAOYSA-N	361.496	3.178	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccsc1CO	587896042	JRRDIVBNINILPJ-UHFFFAOYSA-N	354.258	3.258	30	1	FGEF	
CC(/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)=C\[C@H](C)[C@H](C)O	203387281	SSYPDPRDJOVODP-WDPXSYLKSA-N	369.417	3.155	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2cc3c(cc2OCC(=O)O)OCS3)cc1	114994112	UBSMYVWRLAGAOL-QPJJXVBHSA-N	372.398	3.497	30	1	FGEF	
CO[C@@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C	26936526	QJSUFVDBYKKKFH-AIDBHKMRSA-N	360.498	3.213	30	1	FGEF	
CCCCCCCCCCCCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C=C[C@H]1O	86002106	LIUJFRRXKUPNPQ-AABGKKOBSA-N	354.487	3.460	30	1	FGEF	biogenic
NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccn3)cc2)cc1	299831397	DRFFMGXBCQAGLL-PXLXIMEGSA-N	365.458	3.058	30	1	FGEF	
N#C[C@H](C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1	18056403	BAPOFSSMUJSJBQ-OAHLLOKOSA-N	372.384	3.006	30	1	FGEF	
CC1(C)O[C@@H]2Oc3ccc(C(=O)C=Cc4ccccc4)c(O)c3[C@@H]2[C@@H]1O	2356568416	BIKNREOOENVYGF-HOJAQTOUSA-N	352.386	3.260	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1	2356628526	WRQBJZIBMWWKAO-QKMNUUQDSA-N	352.471	3.203	30	1	FGEF	
COc1cc(/C=N/NC2=C3C4=C(CCCC4)S[C@H]3N=CN2)ccc1O	45322857	JPEUOZWJKGDVJW-ITUSYWRQSA-N	356.451	3.068	30	1	FGEF	
COC(=O)c1cccc2c1C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@]123	43009988	BPUUZEVGDAPGTL-BIBXISHDSA-N	355.390	3.062	30	1	FGEF	
C=C1CC([C@]2(Cc3ccnnc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)C1	963635443	MXZXMTKGWHLQJQ-QRQCRPRQSA-N	365.477	3.432	30	1	FGEF	
Nc1nc(N)c(/C=N/OCc2ccccc2)c(OCC2CCCCC2)n1	13487069	CLJDKGFCOTWSGY-SSDVNMTOSA-N	355.442	3.151	30	1	FGEF	
C[C@H](NS(C)(=O)=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	28704883	AGGRDHRJDWHWOX-SCLBCKFNSA-N	362.882	3.476	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@@H]4[C@H](C(=O)C=C(C)[C@@H]42)[C@@H](C)CO[C@]31C	2356675816	GLBPZQWCAQTCDO-PVCJYQGLSA-N	374.477	3.228	30	1	FGEF	
C#C[C@](O)(CC=C(C)C)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O	27893465	KAYZZTDQZRUUDU-QGGSRFMZSA-N	364.526	3.362	30	1	FGEF	
N#CC1(n2cc([C@@H](NC(=O)c3cccs3)C3CCCCC3)nn2)CC1	95562144	OYUUBRGDKLQKLA-INIZCTEOSA-N	355.467	3.404	30	1	FGEF	
CCOC(=O)[C@H](C#N)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C	587622477	NSWOPPXYFTZXTH-MRVPVSSYSA-N	361.199	3.285	30	1	FGEF	
O=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccccc1[N+](=O)[O-]	103218754	QLGGTVXOEQHOHG-ZROIWOOFSA-N	370.346	3.395	30	1	FGEF	
Cc1ccc(-c2ccc(-c3cccc(F)c3)n2CC(=O)N=C(N)N)cc1	29039696	IRHLFIBPXLTOPE-UHFFFAOYSA-N	350.397	3.070	30	1	FGEF	
C=C1[C@H]2CC[C@]3([C@H]1O)[C@H](O)C[C@H]1[C@@]4(CCC[C@@]1(C)CN(C=CO)C4)[C@H]3C2	2356710004	FTQRXKFOEBGLHT-BPZVCCRHSA-N	359.510	3.222	30	1	FGEF	
Cc1ccc(/C(=N/O)NC[C@H]2CCCO2)c(Oc2ccc(F)c(F)c2)n1	72183984	LRHZPKMDEZUKHW-CYBMUJFWSA-N	363.364	3.365	30	1	FGEF	
CC1=C(CCCOC(=O)NCCF)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	45317760	QOLCZTBHYGIGBL-IBGZPJMESA-N	363.429	3.149	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)c1ccccn1	95798368	LHUZFWRPUKLGBT-PCCBWWKXSA-N	359.429	3.142	30	1	FGEF	
CCOC(=O)c1nn(C(=O)Nc2ccccc2Cl)c(OCC)c1C#N	587874574	BZRAMLPHUARJSY-UHFFFAOYSA-N	362.773	3.064	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(CN2CCN(C)CC2)c1	587904519	ONDSUPJXDQMELD-UHFFFAOYSA-N	354.881	3.496	30	1	FGEF	
CCOC(=O)C[C@]1(c2cccc(C#N)c2)CC(=O)c2cc(C)cc(N)c2O1	587387390	QZEOXZPISGWQRL-NRFANRHFSA-N	364.401	3.263	30	1	FGEF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356516457	YHRTZMVVXZGKOK-IIPCHUTBSA-N	374.477	3.030	30	1	FGEF	
CN(C)C(=O)c1coc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	34281255	XCNVYYDGOWJOOG-CQSZACIVSA-N	351.447	3.106	30	1	FGEF	
O=C1C=C(N2CCN(c3ccccc3Cl)CC2)C(=O)c2c(O)cccc21	71294239	BZJNLXRJOFDHAW-UHFFFAOYSA-N	368.820	3.131	30	1	FGEF	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCc1ccccc1	82051905	FHCDOJPOXHZPCO-NBIPDHRESA-N	355.478	3.303	30	1	FGEF	
COc1ccc2c(c1OC)[C@@]1(C(=O)C(Cl)=C1OC(C)C)N(C)[C@H](C)C2	962639366	VXFBENRYTFTIDN-WYRIXSBYSA-N	365.857	3.234	30	1	FGEF	
CC1CCC2(CC1)S/C(=N/CCN1CCN(C(C)C)CC1)NC2(C)C	1772634182	UJDWMPGNSPWDMV-UHFFFAOYSA-N	366.619	3.432	30	1	FGEF	
C[C@](O)(COc1ccc(Cl)cc1F)C(=O)N1CCc2c(C#N)cccc21	169307056	YSZJWCGQNYCVTI-IBGZPJMESA-N	374.799	3.070	30	1	FGEF	
N#Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21	2466748	LHKJAYDQDGTQQT-UHFFFAOYSA-N	359.410	3.134	30	1	FGEF	
CCOC(=O)c1c(/N=C/c2c(CO)cnc(C)c2O)sc2c1CCCC2	2953053	SMDKINVBWIGKSP-ZVBGSRNCSA-N	374.462	3.456	30	1	FGEF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCC#N	4152777	JPMGRQZJCBBVCO-UYAOXDASSA-N	363.417	3.207	30	1	FGEF	
C[C@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)C=CC(=O)[C@]3(C)[C@@H]1C2	36375457	AXKTZQUAUIMSFK-RPJLGNEVSA-N	360.450	3.067	30	1	FGEF	
O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2F)cc1	1911574081	IPTNWUSXZLVWFT-UHFFFAOYSA-N	351.255	3.267	30	1	FGEF	
COc1cccc(-n2nnc(C3CC3)c2C(=O)N(C)c2ccc(C#N)cc2)c1	95589932	OCPRKHMINMQDBA-UHFFFAOYSA-N	373.416	3.302	30	1	FGEF	
C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OCC#N)ccc1-2	95601860	DTCPFQFYVDMFHT-UHFFFAOYSA-N	364.449	3.264	30	1	FGEF	
COc1cc2cc(NC(=O)/C=C/c3ccc(C#N)cc3)c(=O)oc2cc1O	299866115	OKFQKILUICHPIO-VOTSOKGWSA-N	362.341	3.031	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(CO)c(Br)cn1	587910844	VMKZWNFUFMEQQT-UHFFFAOYSA-N	352.615	3.398	30	1	FGEF	
Cc1nc2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1	587888087	CKEPVOVHGCGOIK-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
COc1ccc(-c2oc3ccc(N4CCOCC4)cc3c2C#CCO)cc1	12477575	ULRXODKHQSWZCI-UHFFFAOYSA-N	363.413	3.289	30	3	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1cc(Cl)ccc1Cl)C2	13474706	KZFQEBBSZPJRLL-KLRIFPEDSA-N	362.264	3.404	30	1	FGEF	
COC1=C(c2ccc(OC)c(OC)c2)Cc2cc(O)cc(OC)c2C1=O	2356330138	GVURACOUIXCFBM-UHFFFAOYSA-N	356.374	3.215	30	1	FGEF	
O=C1C=C/C(=C2/CSc3nnc(-c4ccccc4Cl)n3N2)C=C1O	100473877	CUPIZZDJFFYCHV-FMIVXFBMSA-N	358.810	3.083	30	1	FGEF	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(=O)c2ccccc2)C=C1C	2356747225	YXAKTOTYMULXBG-HBMCJLEFSA-N	366.505	3.411	30	1	FGEF	
COc1cc(/C=C/C(=O)c2c(O)cc(O)cc2OC)cc(OC)c1OC	45374440	UFYVLAFOUALNNI-AATRIKPKSA-N	360.362	3.028	30	1	FGEF	
CC(C)OC(=O)[C@@H]1O[C@H](CCCCOCc2ccccc2)[C@H](C)[C@@H]2O[C@H]21	253673051	CFKIBUQVPQUOLY-ABHMUUKNSA-N	362.466	3.496	30	1	FGEF	
C[C@H]1CN(C(=O)N=C(N)N)Cc2c(-c3c(F)cccc3F)ccc(F)c21	261121415	JOGVLNOXGLEQHG-VIFPVBQESA-N	362.355	3.083	30	1	FGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2cccc(O)c2)N1	587834085	QPFFRLZODIORKN-DYZYQPBXSA-N	364.214	3.271	30	1	FGEF	
O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)C1=C(O)C(=O)[C@H]2CCCCN12	1772626368	HEMKBHVSKBUNSA-IXDOHACOSA-N	354.450	3.036	30	1	FGEF	
CCCCn1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1=O	169706207	KOJMZJXHFOUKRU-KRWDZBQOSA-N	350.462	3.115	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@H](OC(=O)/C=C(\C)CC)[C@H]12	254131933	ILNNCSSDKBHGFO-CUOXNXPDSA-N	374.433	3.494	30	1	FGEF	
CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21	27718864	RGWBBDIISQYISM-GRSHGNNSSA-N	364.243	3.414	30	1	FGEF	
C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1	45298431	XRMZZVRXPFSXIR-JTQLQIEISA-N	364.388	3.400	30	1	FGEF	
CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)cc1)C(=O)NCC#N	82065309	CSZBXUXPVCNBTI-IBGZPJMESA-N	367.424	3.277	30	1	FGEF	
C#CCN(C)[C@H](C)Cc1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1	473134133	FZYWKJGVKLJEOJ-OAHLLOKOSA-N	353.422	3.409	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c2c(c1N)CCCO2	587902411	FFHTXWJBKGDYIU-UHFFFAOYSA-N	357.793	3.354	30	1	FGEF	
N#CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587878083	ZCJIDCHRNNDGKM-UHFFFAOYSA-N	373.239	3.475	30	1	FGEF	
COC1=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C(=O)C=C1C(C)(C)C	587443421	QHCMSWUJFKMJSS-SPLOXXLWSA-N	354.402	3.267	30	1	FGEF	
C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(N)c2cc(OC)c(OC)cc2n1	12247597	WMDXAMBUKDVSLZ-ZIAGYGMSSA-N	354.454	3.324	30	1	FGEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](C)c2ccccc2)CC1	13833220	ZRHXIDNBBYHAQJ-DYESRHJHSA-N	362.477	3.293	30	1	FGEF	
COc1ccc([C@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)c(OC)c1	103693373	PPLJTANDGIGBDA-SFHVURJKSA-N	350.378	3.443	30	1	FGEF	
COc1ccc(N2CC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(C#N)c1	142179693	CGCHRCDXECCTNF-AWEZNQCLSA-N	365.433	3.032	30	1	FGEF	
N#CC1(n2cc([C@@H](NC(=O)N3CCCCC3)C3CCCCC3)nn2)CC1	95560201	GPASYISYUDIPIX-KRWDZBQOSA-N	356.474	3.108	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](C(=O)O)CC(=O)N2	587908656	FQEBOVRXMBFCOZ-HNNXBMFYSA-N	355.777	3.259	30	1	FGEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccc(F)cc2F)cc1	14947620	VPNXLPFHSPYVQK-LPHOPBHVSA-N	355.388	3.016	30	1	FGEF	
CC1=CC=CC(=O)O[C@H](C=O)CC=C[C@@H]2CCC[C@H](CC=CC(=O)C1)O2	1857572946	FWXBAKUCYNFJLA-UFYCRDLUSA-N	358.434	3.403	30	1	FGEF	
COC1=CC(=O)/C(=C2\ONC(C)=C2c2ccc(C(=O)OC(C)C)o2)C=C1	104025391	JSBXCXROBGJTCX-AQTBWJFISA-N	357.362	3.034	30	3	FGEF	
N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccccc4F)C[C@@H]3F)[nH]c2c1	2356727478	OZXYISQUWXQOBQ-LPHOPBHVSA-N	368.387	3.313	30	1	FGEF	
C[C@H](O)c1oc2c3c1CCC[C@]3(C)c1cc3c(cc1C2=O)C(=O)C=CC3=O	2356848978	PKGYVGYQORJHED-MLMJSJRWSA-N	362.381	3.455	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1	95898071	MYJKJHLNWUIKMG-PWRODBHTSA-N	359.429	3.142	30	1	FGEF	
N#C[C@@H](c1cccnc1)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1	13728992	HSRUFEJTMLJCHS-QFIPXVFZSA-N	370.456	3.186	30	1	FGEF	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2ccccc12)S(=O)(=O)O	6489368	CHFBTVBFOVHABC-RAKLQZGLSA-N	358.463	3.060	30	1	FGEF	
C=CCN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1	84616797	BUCKBBWDNNWXMP-UHFFFAOYSA-N	361.445	3.353	30	1	FGEF	
O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1cccc(F)c1	299852817	XZBISOYQFUETPH-UHFFFAOYSA-N	360.344	3.472	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(N2CCOCC2)c1	587903486	HCDHYZWTPOBJHS-UHFFFAOYSA-N	371.820	3.283	30	1	FGEF	
O=C(Cc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)s1)NO	14001915	HUJWYILIOQITFG-UHFFFAOYSA-N	373.459	3.101	30	1	FGEF	
CC=CC[C@H](C)C[C@H](C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356324864	UWEVFTSLJNMTDZ-GRDNDAEWSA-N	357.450	3.443	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(OC)CC[C@@](C)(C[C@@H](OCC(C)C)[C@H]12)O3	2356427998	TXFDVQUHIULIQA-RISVGRPXSA-N	350.455	3.387	30	1	FGEF	
O=C(/C=C/c1ccc(N2CCN(CCO)CC2)cc1)c1ccc(Cl)cc1	103199327	GUAIUDSQTAINMD-XCVCLJGOSA-N	370.880	3.350	30	1	FGEF	
CC(=O)OCC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3[C@]4(CC[C@]32C)OC4(C)C)[C@H]1[C@H]1CO1	238782667	MAMIGDKNVVDJKE-OSTRQZIESA-N	374.477	3.064	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O	587880808	CWJISFWVVUUBSY-UHFFFAOYSA-N	361.228	3.099	30	1	FGEF	
C[C@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889788	AXFWBMTVTVUMJM-LBPRGKRZSA-N	363.244	3.152	30	1	FGEF	
N=c1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]1	587887174	CWDIWMYFFSVKRG-UHFFFAOYSA-N	368.651	3.165	30	1	FGEF	
CN(C(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-])c1ccccc1	1536660	XKUQHVAHSNNUKB-RHSMWYFYSA-N	373.796	3.074	30	1	FGEF	
COc1ccccc1COc1nc(C)ccc1/C(=N/O)NCc1ccco1	72181180	LUZXNBBUBFSRBF-UHFFFAOYSA-N	367.405	3.496	30	1	FGEF	
C=CCC[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	82064972	DLIGJSALROQWRL-MSOLQXFVSA-N	357.454	3.302	30	1	FGEF	
Nc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893886	ITZRFOWNIDLBGB-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)c1	587882519	DQVGMYWWUAPUDJ-UHFFFAOYSA-N	374.223	3.329	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nncn2c1	587890808	DUBBXLDULQRTQL-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1c(F)ccc(C#N)c1N(C)C)[C@@H](C2)C3=O	587424529	OYNFPAFXOHFPAA-RBZFPXEDSA-N	352.365	3.261	30	1	FGEF	
CO/N=C(/c1ccccc1)c1ccc(NC(=O)[C@](C)(O)C(F)(F)F)cc1	13760200	IOEJOCUCGGGDAO-XYLCRUHJSA-N	366.339	3.337	30	1	FGEF	
N#CCCN1N=C(c2ccc(OCc3cccc(Cl)c3)cc2)OCC1=O	13826745	SCPIZDAQSBLREP-UHFFFAOYSA-N	369.808	3.353	30	1	FGEF	
O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NO	166982710	AUSQXAWPDYLVIT-KPKJPENVSA-N	368.414	3.159	30	1	FGEF	
C=CCOC[C@H]1C[C@@]2(O)C(=O)c3cc(C)ccc3N=C2N1c1ccccc1	1857638524	DDIWZJIMOYNJGU-VGOFRKELSA-N	362.429	3.434	30	1	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@H]([C@H]3CC[C@H](O)CC3)CC[C@]12C	101140305	BXTBYVDGHWICHN-UGHKZWGHSA-N	366.546	3.049	30	1	FGEF	
CCn1c(O)c(C(=O)C=Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21	2356871524	YBSGAHGMYIRGMI-UHFFFAOYSA-N	363.369	3.352	30	1	FGEF	
C=CCN(C)C(=O)[C@@H](C)[C@@H]1CCc2c(C)cc(OCC(=O)O)c(C)c2C1	4222651	FWTBZFHAHIOLGV-GOEBONIOSA-N	359.466	3.152	30	1	FGEF	biogenic
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCNC(C)C	34987345	DPMBEEIFDPJGJN-PKNBQFBNSA-N	358.486	3.286	30	1	FGEF	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](c1ccnc2ccccc12)S(=O)(=O)O	195282672	CHFBTVBFOVHABC-FTUNRGFVSA-N	358.463	3.060	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)NCC2	587887837	BEDOYAPJDVDRAR-UHFFFAOYSA-N	360.244	3.067	30	1	FGEF	
N#C[C@H](F)[C@@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962898960	GKBNDXNHMFRGSK-RLFYNMQTSA-N	362.763	3.183	30	1	FGEF	
Cc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)nc(O)c2C#N)cc1	3649636	REIHWSWOMHTLEJ-UHFFFAOYSA-N	371.444	3.356	30	1	FGEF	
CCOC1=CC(=O)/C(=C2\N=C(N)NC(C)=C2c2ccc(Cl)cc2)C=C1	104019716	JYKGLSQAAWYWCO-SDXDJHTJSA-N	355.825	3.302	30	3	FGEF	
Clc1ccc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@H]3C4)cc1	100811047	SUBPARYZKRHSAY-ZIAGYGMSSA-N	359.907	3.148	30	1	FGEF	
NC(N)=NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1cccc(Cl)c1	29039877	XIXCPASUCOWFJA-UHFFFAOYSA-N	370.815	3.415	30	1	FGEF	
COCCN/C(=N\O)c1cccnc1Oc1cccc(C(F)(F)F)c1	72102302	ZSTNHQBMEQBIJJ-UHFFFAOYSA-N	355.316	3.265	30	1	FGEF	
COC1=C(O)c2c(n(C)c3ccccc3c2=O)[C@@](CC=C(C)C)(OC)C1=O	14587996	NKIILTMQVNPWHF-OAQYLSRUSA-N	369.417	3.192	30	1	FGEF	biogenic
CC(C)C[C@H](NC(=O)c1cccc(Oc2ccccc2)c1)C(=O)NCC#N	82061489	WITQOWNEYOFTCU-IBGZPJMESA-N	365.433	3.263	30	1	FGEF	
Nc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587895181	DFJFYDSVEOPUKV-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)N1C(=O)ONC1=CO2	587908932	MRYDERRXUQJNOG-UHFFFAOYSA-N	354.749	3.401	30	1	FGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccc(O)cc2)N1	587830561	DDQRENWQEHUTIQ-BTDLBPIBSA-N	364.214	3.271	30	1	FGEF	
CC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897829	XEDLFWPXQMKSKH-UHFFFAOYSA-N	367.257	3.363	30	1	FGEF	
CC(C)(C)OC(=O)NC1(c2nc3ccc(C#N)cc3[nH]2)CCC(=O)CC1	587234942	ZIGRZGCYGKVGSA-UHFFFAOYSA-N	354.410	3.298	30	1	FGEF	
O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)c1ccccc1	13441346	OADFRIGJRBCGII-IBGZPJMESA-N	357.409	3.458	30	1	FGEF	
C=C(C)Cn1c2ccc(NC(=O)NCCc3cccs3)cc2c(=O)n1C	61898716	PFGMQZUGBTZESD-UHFFFAOYSA-N	370.478	3.342	30	3	FGEF	
C[C@H](O)C[C@H](C)c1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O	238769692	WIBDCAWHCQGGBZ-XTPCBIOYSA-N	358.390	3.280	30	1	FGEF	
CN(C)C(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68573712	XVAKBWPSNQBMFA-SCSAIBSYSA-N	357.119	3.110	30	1	FGEF	biogenic
COc1cc2c3c(c1)OC1(CCN(c4ccc(C#N)cc4)CC1)[C@@H](C2)C3=O	587438972	SEZQOUILYKNWDH-SFHVURJKSA-N	360.413	3.353	30	1	FGEF	
COc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C	587889698	UJYBZXXZMHUVIV-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
Cc1[nH]c(=NC2(c3cc4cc(Cl)ccc4[nH]c3=O)CC2)ccc1C#N	1857541856	BLXUDHRDQAGDOD-UHFFFAOYSA-N	350.809	3.280	30	1	FGEF	
C[C@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	101445122	PFBMGLARFXVPTE-DLTLXFJOSA-N	364.323	3.024	30	1	FGEF	
Cc1ccc2[nH]c(=O)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2c1	95598427	MRSIHJZSRKIFOT-GIJQJNRQSA-N	367.321	3.099	30	1	FGEF	
COc1cccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)c1O	96913623	NGTWIHXBRKGTAB-UHFFFAOYSA-N	373.368	3.277	30	1	FGEF	
C[C@@H]1OC=CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587348958	FGFSVOQZNOJQQH-QXJJSNKBSA-N	354.333	3.131	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(C(F)F)nn(CC(=O)O)c1C	587914408	FCCANOHZPKLADY-UHFFFAOYSA-N	354.740	3.276	30	1	FGEF	
O=C1C(Cl)=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21	100897919	CHHRKUIAZMOQCW-UHFFFAOYSA-N	351.793	3.225	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cnc(C)cn4)[C@@H]3C[C@H]12	103202583	AGRMDFOHQBIJRN-VROZEYRASA-N	370.449	3.254	30	1	FGEF	
CCCCCCCCCCC[C@@H](CNC)C(=CC(=O)O)CNC(=N)N	2356515844	CRXIHEBHZSELIT-INIZCTEOSA-N	354.539	3.237	30	1	FGEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](C(=O)O)C[C@@H](OC(C)=O)C[C@]43C)(C2)[C@H]1O	2356832446	JVBCRJSXTQSIBZ-GOXRQVLJSA-N	362.466	3.162	30	1	FGEF	
COc1cc(OC)c(OC)cc1/C=N/N=c1/cc(C)[nH]c2ccccc12	38889798	KTIYIIDGQIKFBC-CIAFOILYSA-N	351.406	3.437	30	1	FGEF	
C=C(C)[C@H](O)Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O	14811290	XJHLCYLKOIHOTJ-OAHLLOKOSA-N	354.358	3.056	30	1	FGEF	biogenic
NC(=S)N/N=C(\c1cccc(F)c1)c1cccc(Br)c1	45392207	YAQIEHVEDVVNKL-AQTBWJFISA-N	352.232	3.174	30	1	FGEF	
N#CC[C@]1(c2ccccc2Br)NCCc2nc3ccccn3c21	962992814	ZDQXYDZYVYDJHA-GOSISDBHSA-N	367.250	3.400	30	1	FGEF	
Cc1ccnc2c1CCN[C@]2(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1	963074894	YOHAMCIFXFAXJU-JOCHJYFZSA-N	364.298	3.098	30	1	FGEF	
N#Cc1cc(-c2ccnc(Nc3cn[nH]c3)n2)ccc1OC1CCOCC1	206646194	SBZFMUSXXCQCBH-UHFFFAOYSA-N	362.393	3.040	30	1	FGEF	
NC(=S)N/N=C(/C=C/c1cccc2[nH]ccc12)c1nc2ccccc2[nH]1	1857620645	XQGHXHQVCZMCAK-XNGWBCPOSA-N	360.446	3.295	30	1	FGEF	
O=C(Oc1cccc2c1C(=O)C=C(N1CC1)C2=O)c1ccc(Cl)cc1	29392507	QQOIQJJHNXUVFU-UHFFFAOYSA-N	353.761	3.138	30	1	FGEF	
CCOC(=O)c1c2c(n(-c3ccccc3)c1C)C(=O)C(C)=C(OC)C2=O	26982721	ANABBQHRSJSOQU-UHFFFAOYSA-N	353.374	3.262	30	1	FGEF	
C[C@@H](NS(C)(=O)=O)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	40896953	AGGRDHRJDWHWOX-ACJLOTCBSA-N	362.882	3.476	30	1	FGEF	
COc1cc(/C=C/C(=O)c2ccc3c(c2O)OCO3)cc(OC)c1OC	299829165	QJJSWZYRCZFQJR-GQCTYLIASA-N	358.346	3.043	30	1	FGEF	
CC1=C(c2ccc3nc([C@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)NNC(=O)C1	587191124	PBOVMXPEAWUNNP-ZDUSSCGKSA-N	373.416	3.330	30	1	FGEF	
N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587876430	FTQMECNDMAKMJH-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)s1	587897567	JWDUCEPJAPVWAR-UHFFFAOYSA-N	368.241	3.464	30	1	FGEF	
CC(=O)N1CCC2(CC1)c1sc3nc(C)cc(C)c3c1OC(=N)[C@H]2C#N	169688393	AGBGCBNXVPXCIQ-CYBMUJFWSA-N	368.462	3.303	30	1	FGEF	
C[C@H]1C[C@@H]2O[C@H]2Cc2ccc(o2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	202974366	CFVKDYMHTACQOE-QXRSLXQMSA-N	364.781	3.194	30	1	FGEF	
CC(C)(Cc1cc2ccccc2[nH]1)NC[C@@H](O)COc1ccc(C#N)cc1	28134088	PEFPBFIYYUHIEI-LJQANCHMSA-N	363.461	3.390	30	1	FGEF	
CCCCCCCCCCCNC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C	36338606	LBXITKQZOZNVQI-KRWDZBQOSA-O	358.547	3.366	30	1	FGEF	
C=CCc1cc(OC)c(O)c([C@@H](CO)C(=O)c2ccc(OC)c(OC)c2)c1	13383573	CTKXYRVSBDSZDT-MRXNPFEDSA-N	372.417	3.105	30	1	FGEF	biogenic
C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)NC3CCCCC3)[C@H]2C#N)cc1	95896023	NNXKPZNWPQRZNC-NGWBQMLKSA-N	353.466	3.414	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Sc2nnnn2C)c(N)c1	587919077	FYSIWAPBJWUTAI-UHFFFAOYSA-N	371.853	3.005	30	1	FGEF	
CC[C@]1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1	169340375	ZOGBMBDSIWSIKR-QHCPKHFHSA-N	363.457	3.472	30	3	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)NC3CCC3)cc2)cc1	169706285	IQPSTYXJZDUARC-KRWDZBQOSA-N	374.484	3.436	30	1	FGEF	
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3c(F)cccc3Cl)c2c1	168418830	YDOROAJJAVBIJG-UHFFFAOYSA-N	360.751	3.247	30	1	FGEF	
Cc1ccc(-c2ccsc2/C=N/NCC[C@@H]2CNC[C@H](C(=O)O)C2)cc1	1857576453	VPYKZYZLELDUIE-DGBPWXFLSA-N	371.506	3.347	30	1	FGEF	
C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@@]2(O)[C@@H](OC)C1	2356542427	QUCQFLGBZXGZHJ-JQSMKGQXSA-N	374.433	3.118	30	1	FGEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1C[C@@H]1OC(=O)[C@]3(C)[C@H](OC(C)=O)CC[C@]2(C)[C@]13O	2356735171	AHMSSFUETQXFKM-NTFDLLMUSA-N	374.477	3.169	30	1	FGEF	
COc1ccccc1C(=O)NCc1ccc2cc(C(=O)NO)sc2c1F	299865391	NQABNBIHEDZKLH-UHFFFAOYSA-N	374.393	3.098	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(c1cccc(Br)c1)O2	587379166	ZVHUOJSWJOXBQL-KRWDZBQOSA-N	360.207	3.399	30	1	FGEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(CO)c1	587882523	DUVVMTLTFUVJIU-UHFFFAOYSA-N	373.239	3.068	30	1	FGEF	
CC(C)N/C(S)=N\[C@@H]1C[C@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21	169725094	WQCYUBYHVJUJKZ-HUUCEWRRSA-N	366.487	3.122	30	1	FGEF	
CNc1nc(Nc2cn(C(C)(C)CC#N)nc2C)ncc1C(F)(F)F	205722226	CAHNZCGTXPJIKI-UHFFFAOYSA-N	353.352	3.434	30	1	FGEF	
O=C1C(Cl)=C(Nc2cccc(C(F)(F)F)c2)C(=O)c2cnncc21	28881156	WZYYVFAFTJDWDQ-UHFFFAOYSA-N	353.687	3.437	30	1	FGEF	
C=CC[C@]12C[C@H](OC)C(=O)C=C1O[C@@H](OCc1ccc3c(c1)OCO3)[C@H]2C	2356567249	NFNHWTGOFDUITA-LGWKTVDISA-N	372.417	3.359	30	1	FGEF	
CC(C)c1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C	34986774	GQVZZIGSSJLRHG-CSKARUKUSA-N	358.486	3.266	30	1	FGEF	
COC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)[C@H]3C[C@]2(O)O4)C1=O	85689833	DUWHKUPNNGPNFK-UBWHGVKJSA-N	360.450	3.069	30	1	FGEF	
CN(C)c1ccc([C@@H]2[C@@H]3C=C[C@H](C3)[C@@]2(C#N)C(=O)O)c(Br)c1	195421729	XTYSSMRBGBHTIB-HAJMCDISSA-N	361.239	3.399	30	1	FGEF	
CC(C)[C@@H](N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)C(=O)OC(C)(C)C	96892942	UPOLRZGMRKDZGN-KURKYZTESA-N	374.481	3.087	30	1	FGEF	
CCOc1cc(C=NNc2nc(C)cc(-n3nc(C)cc3C)n2)ccc1O	299807684	OUTAJRRCRAZMSP-UHFFFAOYSA-N	366.425	3.138	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc3c1OCCO3)O2	587385256	BJSUMJREEYCXSI-HXUWFJFHSA-N	350.374	3.123	30	1	FGEF	
O[C@H](CNc1ccc(Br)cc1)CON=C(C1CC1)C1CC1	11422336	AJFXKFBDRMAYOU-OAHLLOKOSA-N	353.260	3.415	30	1	FGEF	
CC(C)C[C@H](C(=O)NCC#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	59701878	SLJKRCQAUFVZMR-CQSZACIVSA-N	358.423	3.488	30	1	FGEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(-n3cnnn3)cc2)c1	27196497	IKNQSUNXNUHSTL-FQEVSTJZSA-N	374.448	3.099	30	1	FGEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)[C@H]1[C@H](OC(=O)C(C)=CC)C[C@]2(C)O	2356546455	LLIQAQNZCRSYEJ-HVFKHUKCSA-N	360.450	3.089	30	1	FGEF	
CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(O)=C(Cc2c(O)c(C)c(C)oc2=O)C1=O	2356803590	XGSFTGPACVBVKR-KWQFWETISA-N	358.390	3.155	30	1	FGEF	
N#Cc1ccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1	49783989	WUXGFQWDLDOSEJ-ROCCCLLUSA-N	363.505	3.464	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncnn2c1	587891341	ZDCWCOHINAVSSF-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
CN[C@@](C)(C(=O)OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905644	CQAWMASRSKXAHS-HXUWFJFHSA-N	357.837	3.356	30	1	FGEF	
C/C(=N\N=c1/scc(-c2cccc([N+](=O)[O-])c2)n1C)c1ccccn1	1772620102	BVISCDSQXDDGBE-PRAGTUARSA-N	353.407	3.382	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCCCO	200847442	XDDYHRJHZVXSKS-UHFFFAOYSA-N	362.385	3.475	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N[C@H](C)C(C)C)nc2)cc1	113412497	XYGBXMSDWPHLBK-IAGOWNOFSA-N	364.493	3.400	30	1	FGEF	
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(C[C@@H](C)C#N)c1	28456793	WDZURWVRFCGUCX-CYBMUJFWSA-N	351.450	3.245	30	1	FGEF	
CN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)cnc43)cc12	26474859	KWPOKTUWXDCATM-MRXNPFEDSA-N	356.433	3.410	30	1	FGEF	
N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(Br)nc1-3	29053905	HSNASFPPYVOOEC-UHFFFAOYSA-N	353.179	3.359	30	1	FGEF	
CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccccc2-c2ccccc2F)[C@@H]1CO	95871803	AFRKDICTSWXDDB-UFYCRDLUSA-N	367.424	3.265	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2sccn12	587899272	ZRAFFQHKMFBCFP-UHFFFAOYSA-N	364.257	3.413	30	1	FGEF	
Cc1c(C(=O)/C=C(\O)c2ccc(O)cc2)nnn1Cc1cccc(F)c1	102899444	XYSXWGZFFGWECH-YVLHZVERSA-N	353.353	3.261	30	1	FGEF	
O=S(=O)(c1ccc2nc(C#Cc3ccccc3)[nH]c2c1)C(F)(F)F	587953368	JFCZZQLVHXHZII-UHFFFAOYSA-N	350.321	3.256	30	1	FGEF	
C=CCOC(=O)NC1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587426933	BDOOEEGJFKSFLF-KLSXAPCHSA-N	357.406	3.036	30	1	FGEF	
CC/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1	13152689	XJQCHMWUHJXDOM-VHEBQXMUSA-N	356.451	3.246	30	1	FGEF	
C=C(C[C@@H](O)C(C)=CCCC(=CCCC(=CCO)CO)CO)C(C)C	2356423567	FXDKKPYZLZGIRL-OAQYLSRUSA-N	352.515	3.286	30	1	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)[C@H](OC=O)CC[C@@]23C)C1=O	2356423925	GRZJEHJITXYRJY-PDSXEYIOSA-N	356.418	3.377	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	36189557	RCMKEEXQROBWJI-TWVDJZNCSA-N	358.526	3.380	30	1	FGEF	
O=C(/C=C/c1ccc2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2n1)NO	1911583010	QMKQQRSNQKDANL-XCVCLJGOSA-N	351.318	3.454	30	1	FGEF	
O=Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587893989	NRHBTGREZALJQN-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
COC(=O)c1ncnc2ccc(C#Cc3cc(Cl)ccc3OC)cc12	587908655	FNMLVDNNUPFYMM-UHFFFAOYSA-N	352.777	3.478	30	1	FGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2cccc(O)c2)N1	587832541	JUIBMQHWZOIIHU-DYZYQPBXSA-N	364.214	3.271	30	1	FGEF	
C[C@@H](C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	118914545	SCUKZAGRSCWQEL-LZWSLXQJSA-N	374.477	3.005	30	1	FGEF	biogenic,in-vitro
C=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2	238779304	VMBFNOIPGQFDTB-ASHMLNKQSA-N	370.401	3.320	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](CC(=O)O)C(=O)O	587901917	ZXFBZDVEPBQHKO-INIZCTEOSA-N	358.777	3.391	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(N(C)C)c(C#N)c1F)[C@@H](C2)C3=O	587428409	YZGOBCAZRIZXOB-RBZFPXEDSA-N	352.365	3.261	30	1	FGEF	
CCCO/N=C1/CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	1857604906	KRVUGGITJWXKMN-ULXVLWERSA-N	369.465	3.154	30	1	FGEF	
C=CCC1=C[C@](OC)([C@@H](C)C(=O)c2ccc3c(c2)OCO3)C(OC)=CC1=O	15212912	WYVJMGLRFFOZES-ZSEKCTLFSA-N	370.401	3.235	30	1	FGEF	biogenic
N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1	95898067	MYJKJHLNWUIKMG-NJYVYQBISA-N	359.429	3.142	30	1	FGEF	
CC(C)CC(=O)N1CC(=O)c2sc(Nc3ccc(C#N)cc3)nc2C1	299850230	RDRVKFCVCDLBFF-UHFFFAOYSA-N	354.435	3.329	30	1	FGEF	
CCCn1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21	653895479	ZSOWQCNPHFMCNX-UHFFFAOYSA-N	374.492	3.078	30	1	FGEF	
COC(=O)c1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)cc1	13827235	LLWWXXULZNWMOH-JXMROGBWSA-N	356.374	3.395	30	1	FGEF	
COc1c2c(c(C(C)(C)[C@H]3CO3)c3oc(=O)ccc13)OC(C)(C)[C@H]1O[C@@H]21	169298178	VWOFNMIGHNNDCW-APEXYLGGSA-N	358.390	3.089	30	1	FGEF	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc(C#N)c1	58568760	PCJBPVLFFDCYQY-GOSISDBHSA-N	368.433	3.308	30	1	FGEF	
N#Cc1c(Cl)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2cc(Cl)c(Cl)cc12	28396808	JALYWCLPHZEBRK-YNEHKIRRSA-N	361.612	3.114	30	1	FGEF	
C=C(C)C1=C(OC)C(=O)C2=C(CC[C@]3(OC)C(C)(C)CCC(=O)[C@]23C)C1=O	2356781630	IZLUYJAJUKKZHI-YADHBBJMSA-N	372.461	3.486	30	1	FGEF	
[CH2-]c1c2c(C)nc(OC)c(C#N)c2nc[n+]1CCc1ccc(Cl)cc1	72125724	MHVVNHYTWAEGLE-UHFFFAOYSA-N	352.825	3.184	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O	86023333	OOIYDCZXWGFDDL-IGRKAJDTSA-N	360.494	3.175	30	1	FGEF	in-man
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C\COC(C)=O	238780665	SXCPIOVGCCQDRJ-JZWAJAMXSA-N	374.389	3.026	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@](OC)(C=C3C)/C=C(\C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	96085420	AFBZZDSPQOILGX-FIPHPDLKSA-N	374.433	3.000	30	1	FGEF	in-vitro
CNc1nc(C)c([C@@]2(C)NCCc3cc4cccc(OC)c4nc32)cc1C#N	963036750	OFPWZEUUUSCQBA-JOCHJYFZSA-N	373.460	3.269	30	1	FGEF	
CC[N+]1=C(/C=C/c2ccccc2)N(C2CC2)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21	1857537541	WMBRTWUPORCYPL-WNJALKNKSA-N	371.460	3.425	30	1	FGEF	
O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1Cl)CC(=O)C(=O)O	103290202	KERGJECYZBBJCT-AATRIKPKSA-N	366.200	3.469	30	1	FGEF	
O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CS[C@H]1c1ccccc1	103219552	KBAYSSLJHAJLMC-KRWDZBQOSA-N	357.822	3.270	30	1	FGEF	
COc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@]45C3=CC(=O)c3[nH]cc(C)c35)cc2c1	101195107	LVLCODJACGOBHT-MCMMXHMISA-N	373.412	3.307	30	1	FGEF	
CO[C@H](CC(=Nc1ccccc1)C1=C(O)C(=C(C)C)NC1=O)C[C@@H](C)O	2356334885	OWHMOWSDDNPFFS-HIFRSBDPSA-N	358.438	3.171	30	1	FGEF	
COC(=O)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356681133	HXJJCRWMCLCVNI-CBGIHAITSA-N	372.461	3.056	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C	2356734020	LXIDLKZYDJVPIV-DKIOLRDMSA-N	370.401	3.486	30	1	FGEF	
CCn1ccc2cc(/C(=N/N)c3ccc(OC)c(OC)c3OC)ccc21	45298561	ZVLNZKJCMNCTCL-PYCFMQQDSA-N	353.422	3.398	30	1	FGEF	
C=C1CC[C@@H](C(C)C)/C=C/C[C@@](C)(O)C[C@@H](O)[C@H](O)C(=C)CC[C@@H]1O	238777591	VWTJAPTYTKEMSK-VYBHUOEBSA-N	352.515	3.115	30	1	FGEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CC(=O)O	261498800	VUDYWBBYQWVFAG-JUGAFMBXSA-N	374.477	3.149	30	1	FGEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1CO	587893403	RPWCGJOUQYKKFR-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
CC#CCOc1ccc([S@@](=O)[C@H](CCCCCC)C(=O)NO)cc1	13585940	RBRFAUFMZOIMMS-OSPHWJPCSA-N	351.468	3.041	30	1	FGEF	
C=Cc1cc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)ccc1F	103303150	DYEMLXVPNSWCBS-KRWDZBQOSA-N	359.422	3.193	30	1	FGEF	
O=C(/C=C/c1ccc(CNC(=O)CC2C3CC4CC(C3)CC2C4)cc1)NO	96906712	XXTPTBQTLVRQBR-AATRIKPKSA-N	368.477	3.284	30	1	FGEF	
COC(=O)C[S@](=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587919832	YTWXGGTZIDQGFV-DEOSSOPVSA-N	362.834	3.029	30	1	FGEF	
CN(C)CCN1C(=O)c2cccc3cc(C#Cc4ccsc4)cc(c23)C1=O	1772600268	VENQYDQNNICKQT-UHFFFAOYSA-N	374.465	3.459	30	1	FGEF	
COc1cc(OC)c2c(=O)cc(-c3ccc(OC[C@@H]4CO4)cc3)oc2c1	169351475	QCFJKVHKCBXLHH-OAHLLOKOSA-N	354.358	3.255	30	1	FGEF	
CCN(C(=O)c1ccc(Nc2ncc(C#N)c(NC)n2)c(OC)c1)C(C)C	169705124	LCLPENCUAAFUJL-UHFFFAOYSA-N	368.441	3.013	30	1	FGEF	
O=C1C=CC2(C=C1)OC[C@@H](Cc1ccc(F)cc1)C(=O)N2c1ccccc1	1857555685	HZIVMROGOWSJKT-QGZVFWFLSA-N	363.388	3.439	30	1	FGEF	
O=C(/C=C/c1cccn1Cc1cc(Cl)cc(Cl)c1)CC(=O)C(=O)O	103290206	TXKWHSYYGDZVOC-ONEGZZNKSA-N	366.200	3.469	30	1	FGEF	
C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)OC)cc2)CC1	28761534	RIWKHOKEBHPMFV-OAQYLSRUSA-N	350.462	3.366	30	1	FGEF	
C=CC[C@]1(C)C(=O)Oc2c(O)c3c(c(C)c21)C(=O)C(O)=C(C(C)C)C3=O	2356430712	ZUNWTFNKTRYUOQ-FQEVSTJZSA-N	356.374	3.301	30	1	FGEF	
Cc1cccc(Cn2cc(C(=O)C3=C(O)C(=O)OC3)c3c(O)cccc32)c1	64513886	CIBUGURQXZYBKT-UHFFFAOYSA-N	363.369	3.255	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C	2356734023	LXIDLKZYDJVPIV-SIJSFFJVSA-N	370.401	3.486	30	1	FGEF	
CON=C1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1	49055655	YUQZZPSOWIVTTM-IYBDPMFKSA-N	350.484	3.302	30	1	FGEF	
CCCCCCCCCCC#Cc1cn([C@@H]2C=C[C@@H](O)C2)c(=O)[nH]c1=O	95607159	HWHCIRZNIAWLFC-RTBURBONSA-N	358.482	3.281	30	1	FGEF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NO	653799298	DCIISBXJIMIBPK-KRWDZBQOSA-N	356.422	3.295	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=C[C@@H](CNC(=O)OC(C)(C)C)ON1	587912692	VSXDFVODMBGFJV-HNNXBMFYSA-N	364.829	3.012	30	1	FGEF	
Cc1c(C(=O)/C=C/c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C	5551985	QJTNUXAMJJRWCA-NTCAYCPXSA-N	361.445	3.447	30	1	FGEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@@H]1O	29135526	RFAXVFOZRRTRTE-RTWAWAEBSA-N	364.397	3.075	30	1	FGEF	
CC=C(C)C(=O)Oc1cc(C)c(OC)cc1[C@]1(COC(=O)C(C)C)CO1	2356586923	SETFGEIWHSDRLX-FQEVSTJZSA-N	362.422	3.300	30	1	FGEF	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)[C@H](C(C)(C)C=O)CC[C@@]2(C)[C@@H]1C(=O)OC	38267027	KFYJZWWYZBXOMJ-HQNIOCCESA-N	350.455	3.474	30	1	FGEF	
CN1CCC[C@H]1CCN1CCOc2cc(/N=C(\N)c3cccs3)ccc21	142622443	YIEYZIOGVYDXMB-INIZCTEOSA-N	370.522	3.468	30	1	FGEF	
CN(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887711	ZMFUTMOMLGKHOI-UHFFFAOYSA-N	362.260	3.165	30	1	FGEF	
O=CC(C=O)c1ccc(-c2nc3ccc4ncccc4c3[nH]2)cc1[N+](=O)[O-]	587262291	PXGJCNHLMBPXKL-UHFFFAOYSA-N	360.329	3.168	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1CO	587875668	ZFBMYFBYINNKDF-UHFFFAOYSA-N	362.256	3.391	30	1	FGEF	
COc1ccc([C@H]2NC(=O)C(=O)/C2=C(\O)c2ccc(Cl)cc2)cc1OC	104016397	HWDUXIBGFUUHAB-CFBLSMTOSA-N	373.792	3.067	30	3	FGEF	
CCCCCCCCCCCC[C@H](OC(C)=O)[C@]1(O)C(=O)C=C[C@@H]1O	238738239	FAHBANVBZSJAMI-YSIASYRMSA-N	354.487	3.460	30	1	FGEF	
C#CCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575985	XSOFHWFURAQKHG-RXMQYKEDSA-N	368.098	3.198	30	1	FGEF	biogenic
O=C1C2=C(O[C@@H](c3cn(-c4ccc(F)cc4)nn3)C2)C(=O)c2ccccc21	1857766494	XDJDOBBKQTVRTE-QGZVFWFLSA-N	361.332	3.201	30	1	FGEF	
C[C@@H]1C[C@@H]2O[C@@H]2Cc2ccc(o2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	2356440456	CFVKDYMHTACQOE-UKXDHYTESA-N	364.781	3.194	30	1	FGEF	
C=C[C@@H]1CN2CC[C@@H]3c4ccccc4N[C@@H]3[C@H]2C[C@H]1C(=COC)C(=O)OC	2356844584	NWZWWVQUZDXNAO-KSDRABAPSA-N	368.477	3.164	30	1	FGEF	
C=C1CC[C@@H]2[C@]3(C)[C@@H](CC[C@@]2(C)[C@@H]1C(=O)OC)C(C)(C)C[C@H](O)[C@@H]3O	35858274	YBBAGDMLYAQRDJ-NAHVNDSFSA-N	350.499	3.316	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1	96927997	KCWQSKXAOJMIBZ-HXUWFJFHSA-N	363.457	3.330	30	1	FGEF	
C=C(Br)[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962703348	ILNDHGMJIHLRPQ-QWRGUYRKSA-N	368.124	3.393	30	1	FGEF	
CCCCCCN/C(N)=N\c1nc(-c2ccc(CNC(C)=O)o2)cs1	3923002	VDRRWPRKSDRKNS-UHFFFAOYSA-N	363.487	3.155	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C3=C[C@@H](OC)OC3)[C@@H]12	2356297579	WJDXSSMUMBFJKH-XWSJACJDSA-N	374.433	3.002	30	1	FGEF	
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](O)CC[C@@]2(C)[C@@H]1C=CC1=CCOC1=O	2356708316	LEZFQUGXNJHTGD-NGVUMRSOSA-N	374.477	3.339	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccc(C)cc2)[C@@H]1CO	95871737	IEFJNMCWRRYQFG-QHAWAJNXSA-N	363.461	3.434	30	1	FGEF	
N#Cc1cc(-c2nc3ccc(I)cc3[nH]2)ccc1N	587250393	VMFZOLWSNSQPGU-UHFFFAOYSA-N	360.158	3.288	30	1	FGEF	
O=C(/C=C/c1ccc(CONC(=O)c2ccc3ccccc3c2)cc1)NO	1857540520	LXUGQSIPCDMDHL-FMIVXFBMSA-N	362.385	3.220	30	1	FGEF	
O=Cc1ccc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)cc1	103288952	LADBBNMHZHCSRS-VXLYETTFSA-N	355.371	3.355	30	1	FGEF	
CC1(C)CCC[C@]2(C)C3=C(CC[C@H]12)C[C@@]1(O)C(=O)C(CO)=CC(=O)[C@@H]1C3	2356608882	WGXULZLINXZVON-MZTRBVECSA-N	358.478	3.121	30	1	FGEF	
N#Cc1cc(F)cc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1	149922923	WUTHJWOPJPEGBH-KRWDZBQOSA-N	358.348	3.141	30	1	FGEF	
CCCCCCCCCCC[C@H](CNC)C(=CC(=O)O)CNC(=N)N	2356515845	CRXIHEBHZSELIT-MRXNPFEDSA-N	354.539	3.237	30	1	FGEF	
COC1=C[C@]2(C=CC1=O)c1c(cc3c(c1OC)OCO3)[C@H]1O[C@H]2[C@@H](C)[C@@H]1C	2356572700	KFAKTJBGJAPGSR-JXWZJWLPSA-N	370.401	3.057	30	1	FGEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@](C)(C(=O)OC)[C@@H]1[C@@H]3C(=O)OC	2356647139	CDZKHHKZGGMPOC-ZEQCRHGZSA-N	374.477	3.317	30	1	FGEF	
C=C1C=C[C@H]([C@H](C)C(=C)C)OC(=O)C[C@@]2(O)O[C@@H](CC(=C)[C@@H]2C)[C@H]2O[C@@H]2C1	2356669147	OHHBGABQODNLQQ-AJNFJFBKSA-N	374.477	3.454	30	1	FGEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@H]2OC2(C)C)CO)[C@@H]1C(=O)OC	2356792484	JTIPDVOYPRPEKX-ZIKOTGLESA-N	364.482	3.166	30	1	FGEF	
COC(=O)[C@@]1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)[C@@H]2C)CN1	33913687	UOOWXIRWAHGOBJ-VOIUYBSRSA-N	373.452	3.343	30	1	FGEF	
C=C[C@@]1(C)CC[C@H]2[C@]3(C)CCC[C@@](C)(C(=O)OC)[C@H]3C[C@@H](O)[C@@]2(O)C1	238745265	IPQZDVGFGITBKD-GVZGIGRWSA-N	350.499	3.460	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccncc2)ccc1OC	299853767	PPKWGSTVAQFAGZ-CQSZACIVSA-N	373.460	3.429	30	1	FGEF	
N#Cc1cc(N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878517	IMPAAXVZSSFLMD-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
O=[N+]([O-])c1ccc(CON=C2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1	1857770269	ZGHFCRITRBGENE-UHFFFAOYSA-N	374.353	3.265	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@@]2(C)O[C@H]2C1	2356433327	HFJDFASFPZRYNF-FJWRRNOESA-N	366.498	3.292	30	1	FGEF	
C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(C)cc1	100706491	FVQWFXMPWDMTSW-VVTMIQRTSA-N	353.378	3.406	30	1	FGEF	
O=C1CCCC2=C1[C@H](c1ccc(F)c(Cl)c1)C1=C(CCS1(=O)=O)N2	103303452	LQWRKOFFRSEYPL-HNNXBMFYSA-N	367.829	3.203	30	1	FGEF	
OCCC#Cc1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1	114336602	IBZCJNIYGGMRCN-JOCHJYFZSA-N	374.488	3.373	30	1	FGEF	
C=C1C(=O)C[C@H]2C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@@H]3C[C@H](OC(C)=O)[C@H]1C2(C)C	2356709335	ZFGJYTJLCVMBNP-ZFSPKHGASA-N	362.466	3.205	30	1	FGEF	
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	140354529	LEZFQUGXNJHTGD-TUTLYMRMSA-N	374.477	3.339	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253647200	RKHXSEWVQGJCRM-KQDIIUDESA-N	358.526	3.426	30	1	FGEF	
C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N\c1nccs1	13131171	MUUMWLPTGSNQNL-KEOKRBLHSA-N	368.443	3.255	30	1	FGEF	
COc1cc(/C=C/C(O)=N\c2cc(OC)c(O)cc2C(=O)O)ccc1O	13350977	YDAKMIMUVCLFIN-GQCTYLIASA-N	359.334	3.115	30	1	FGEF	endogenous,in-man
C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(-c3nc(C(C)C)no3)ncn1-2	13781515	KDGMRQJYYKGVCJ-INIZCTEOSA-N	373.416	3.318	30	1	FGEF	
COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)C[C@@H](C)CC(C)(C)C)cc1	29397811	ZLXAYIGZHIXCJX-CJNGLKHVSA-N	371.499	3.195	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN(C)C)cc1	28963877	CLSNBFMJDNRVEZ-IZZDOVSWSA-N	352.390	3.018	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(Oc3cncnc3)c2)cc1	113411342	KNHJBGUAASYNEO-MRXNPFEDSA-N	372.428	3.131	30	1	FGEF	
Cn1c(CO[C@@H]2CN(Cc3cccc(C#N)c3)C[C@H]2F)nc2ccccc21	2356589806	SYZIYWCQKVQBDR-YLJYHZDGSA-N	364.424	3.184	30	1	FGEF	
CC[C@H](C)[C@@H]1[C@](C)(O)C(=O)[C@@H]2C[C@](C)(O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C=CO	2356759789	YRYPVWAJOMXOHH-PUDIVHBBSA-N	366.498	3.043	30	1	FGEF	
Cc1ccc(/C(=N/O)NCCN2CCCC2)c(Oc2ccc(F)cc2)n1	72101919	OXJVOPRNZDQMBI-UHFFFAOYSA-N	358.417	3.143	30	1	FGEF	
CO/C(=C/C(=O)c1ccc2c(c1)OCO2)c1c(OC)cc(OC)cc1OC	139699483	ITIDHIOFTQUBBQ-VXLYETTFSA-N	372.373	3.311	30	1	FGEF	
N#Cc1ccc(-c2nc(N3CCCC3)ncc2C(=O)N2CCCCC2)cc1	82158715	DOKNSJMUXDCXAE-UHFFFAOYSA-N	361.449	3.242	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](N=[N+]=[N-])[C@@H]1Br	142051583	SEEHGZFDYGBTEN-HZMBPMFUSA-N	362.183	3.414	30	1	FGEF	
CC(C)C[C@H](NCc1ccccc1)C(=O)N[C@@H](C=O)Cc1ccccc1	96900951	DHQJJVHTBLHBTP-RTWAWAEBSA-N	352.478	3.117	30	1	FGEF	
COc1ccccc1CC(=O)Nc1ccc2cc(C(=O)NO)sc2c1	96924308	GMUQZZQXDIRIOW-UHFFFAOYSA-N	356.403	3.210	30	1	FGEF	
Cc1cc(O)c2c(c1)C(=O)C=C(c1c(C)cc3c(c1O)C(=O)C=CC3=O)C2=O	238760063	DDCXOXHWSFIOKC-UHFFFAOYSA-N	374.348	3.112	30	1	FGEF	
COc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)nn1-c1ccccc1F	587155917	ISKDDLSLUXUFAM-UHFFFAOYSA-N	358.336	3.307	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCC(C(=O)O)CC2)nc1	587908477	XJSRJBIEFZRQSF-UHFFFAOYSA-N	370.836	3.444	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)([C@H]1CCN1C(=O)OC(C)(C)C)O2	587392457	AFDLHQMBUSOXEW-OXQOHEQNSA-N	371.437	3.204	30	1	FGEF	
N#CCCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1	28138173	GYKYAGUCUJTWAN-UHFFFAOYSA-N	372.856	3.236	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356510222	QMIRFTXAKMDLAF-ZDPZECHZSA-N	372.461	3.237	30	1	FGEF	
O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccc2Br)o1	40404133	RDPZFHFHRLADIP-VGOFMYFVSA-N	369.200	3.271	30	1	FGEF	
C=CC[C@@]1(OC)C=C2C(=CC1=O)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C	238781733	LXIDLKZYDJVPIV-VYAXVDJTSA-N	370.401	3.486	30	1	FGEF	biogenic,in-vitro
C#CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21	587518133	BLGADFPBLPYHPJ-HSZRJFAPSA-N	357.409	3.406	30	1	FGEF	
N#Cc1cc(O)cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1	587192217	WYGUPFKLFZRHPF-UHFFFAOYSA-N	359.139	3.478	30	1	FGEF	
C=CCOC(=O)C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587803117	WLOZANMKXCMYHC-HWPZZCPQSA-N	356.235	3.457	30	1	FGEF	
C=CC[C@H](C(C)=O)[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962704958	ISFIRMFJAWEYTI-ISTRZQFTSA-N	373.346	3.440	30	1	FGEF	
O=C1N[C@H](c2cncc(C#C[C@@H]3CCCO3)c2)[C@@H](c2cccc(F)c2)O1	1772592407	FPMNWJZIMVLGQW-IPMKNSEASA-N	352.365	3.273	30	1	FGEF	
O=C(CCCCC[C@@H]1OCCCCCOc2ccccc2NC1=O)NO	66263908	LOHSCPHJUJZDDV-KRWDZBQOSA-N	364.442	3.029	30	1	FGEF	
COc1cccc(/C=N/N=C2\C(=O)Nc3c(Cl)ccc(Cl)c32)c1O	45392842	YIWUFVDXXPQBKM-FBCYGCLPSA-N	364.188	3.483	30	1	FGEF	
CC(C)(C(=O)/C=C/c1ccc(O)c(O)c1)C(=O)/C=C/c1ccc(O)c(O)c1	1772584612	XJANLEBNPRFJLB-NXZHAISVSA-N	368.385	3.400	30	1	FGEF	
COc1cc(N/C(=N/c2cccc(CO)c2)NC#N)ccc1-c1cnco1	13818903	KNKXCJNHNCVVTQ-UHFFFAOYSA-N	363.377	3.013	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@](C)=O)[C@H]2C	2356456046	PUIKQNUXMJPABH-KOLJPZGQSA-N	350.480	3.318	30	1	FGEF	
Cc1ccc(-[n+]2noc(O)c2/C=N/c2nnc(-c3ccccc3)s2)cc1	103280876	CKOCUYNIBINWCT-UHFFFAOYSA-O	364.410	3.234	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](C[C@@]4(CO4)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O	49799624	OOZAEOZLPWQGAD-OKZKFVIKSA-N	374.525	3.308	30	1	FGEF	
N#Cc1ncc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896359	RDTFHBHQUKWDIK-UHFFFAOYSA-N	362.191	3.110	30	1	FGEF	
CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1	103205936	HMZHPHGBIKGUQM-UHFFFAOYSA-N	358.380	3.438	30	1	FGEF	
Cn1ccnc1Sc1cc(C(=O)Nc2cccc(C#N)c2)c(N)cc1F	28871937	KEHSDBPFYMTOPL-UHFFFAOYSA-N	367.409	3.417	30	1	FGEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNC(=O)c2ccccc2)C=C1C	2356747226	YXAKTOTYMULXBG-PCCBWWKXSA-N	366.505	3.411	30	1	FGEF	
C=CCn1ncc(-n2nc(-c3cccc(F)c3)cc2OCC)c(Cl)c1=O	587871224	QMVGPULKJMUYKC-UHFFFAOYSA-N	374.803	3.473	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356617383	BJEQCQQYHRYXQG-KLSTYFJDSA-N	374.477	3.029	30	1	FGEF	
C=C[C@@]1(C)CC[C@@]2(O)C(=C1C)C(=O)C(=O)[C@H]1C(C)(C)CCC[C@@]12C(=O)OC	73222279	IQKKRBOIJYRDNN-AGOPTVSRSA-N	374.477	3.158	30	1	FGEF	
CCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@@H]21	95878401	RSEYRJYLBOMCFA-PIPMEXSNSA-N	361.445	3.311	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2cccs2)C1	95598051	UAQGZPIAJNPTLC-WMRWHDLOSA-N	357.479	3.135	30	1	FGEF	
COc1cc(CCC(=O)/C=C/CCc2ccc(O)c(O)c2)cc(O)c1O	238767787	UPIUHTOLSWSVFK-HWKANZROSA-N	358.390	3.208	30	1	FGEF	
CCc1ccc(/N=C2\S[C@@]3(C[C@@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772576222	YGRNWIZRVOUDSG-ZJDWIXEZSA-N	352.463	3.345	30	1	FGEF	
Cc1ccccc1-c1ncccc1/C=N/OCCN1CCC[C@@H](C(=O)O)C1	1857581656	OLNCPZAQIMZFEY-UEIZDATPSA-N	367.449	3.204	30	1	FGEF	
COc1cc2c(c(OC)c1OC)[C@@H](c1cc(C#N)ccc1F)CC(=O)N2	1857643117	NKGZHGSJJPUXPS-GFCCVEGCSA-N	356.353	3.197	30	1	FGEF	
Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2oc1=O	28223222	NXRGVVQIAHFCSU-UHFFFAOYSA-N	355.371	3.049	30	1	FGEF	
CO[C@]1(C#CC(O)(c2ccsc2)c2ccsc2)CN2CCC1CC2	28563244	LABGCBWSNGTBPM-GOSISDBHSA-N	359.516	3.160	30	1	FGEF	
CCCCCCCCNS(=O)(=O)CCNCc1ccccc1OC	72138545	VJWUQQITEGJMFZ-UHFFFAOYSA-N	356.532	3.065	30	3	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897934	NNNWBBIMLFTPNA-IXDOHACOSA-N	361.228	3.486	30	1	FGEF	
CCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@H]1OC(C)=O	85584402	IRRNJKVWWBHIHN-SXLOBPIMSA-N	354.487	3.460	30	1	FGEF	biogenic
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)([C@@H]1CCN1C(=O)OC(C)(C)C)O2	587392454	AFDLHQMBUSOXEW-JXFKEZNVSA-N	371.437	3.204	30	1	FGEF	
CC/N=C1/S/C(=C\c2cc(OC)c(O)cc2Br)C(=O)N1C	1857611813	JFROOMDKUMAFJY-IPOPBVSGSA-N	371.256	3.085	30	1	FGEF	
CCC(=O)C1=C(OC(C)=O)[C@@H]2Cc3c(n(C)c4ccccc34)[C@@H](C1)N2C	1620360	CHQJLOOUPOTVOL-MSOLQXFVSA-N	352.434	3.276	30	1	FGEF	
N#Cc1ccc(Nc2nccc(=Nc3ccn4cc(C#N)cc4c3)[nH]2)cc1	473115547	UGPSVTZKRLYBPJ-UHFFFAOYSA-N	351.373	3.382	30	1	FGEF	
NC(=O)c1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12	586910357	OPNMNOBQJWMEHF-IBGZPJMESA-N	369.465	3.311	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl	587887130	BECCNRZAMUODKP-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1cc(Cl)sc1Cl)C2	13474727	OVLZDIIQANTFTO-ZKJCPEAXSA-N	368.293	3.466	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2cccnc2-c2cccc(F)c2)C1	1857621245	SAQCWTWBHGOVOG-WQGFDPGOSA-N	371.412	3.035	30	1	FGEF	
CC(C)(C)C(=O)N1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1	72142353	UCODIGAGCMUVIQ-FQEVSTJZSA-N	362.477	3.233	30	1	FGEF	
CCCNS(=O)(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC	587918477	TUKYSQBCUFBKJB-UHFFFAOYSA-N	363.866	3.437	30	1	FGEF	
COC(=O)[C@@H](CCC#N)[C@@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	587385214	AQMMCGXXFGBAHU-JLTOFOAXSA-N	358.438	3.420	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]2O	15116679	SZAHIEIJJDKFRX-RWGSFDEISA-N	374.477	3.156	30	1	FGEF	
O=C(/C=N/O)c1cccc(OCC2CCN(Cc3ccccc3)CC2)n1	146133116	CWGUYYAMPDCINI-FYJGNVAPSA-N	353.422	3.015	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)cc1	95563724	IVBZEDXONVQDIV-LJQANCHMSA-N	363.413	3.032	30	1	FGEF	
C=C1[C@H]2CC[C@@H]3[C@@]4(C)CCC[C@@](C)(CO)[C@@H]4C[C@@H](OC(C)=O)[C@@]3(C2)[C@@H]1O	238774432	MMPSMJLFQSNILL-AABPEDEVSA-N	362.510	3.460	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2C2=CCCCC2)[C@@H]1CO	95871979	SRUURPAUCPLPPL-AABGKKOBSA-N	353.466	3.416	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=C[C@H](C(=O)O)N(c2ccc(C)cc2)N1	587912098	GIHXRFNBEBAQJT-GOSISDBHSA-N	368.820	3.370	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn2ncnc12	587891235	UNOXONHQTQAINX-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
O=C1CCCC2=C1[C@H](c1cccs1)[C@H](NC(=O)c1ccccc1)C(=O)O2	66113713	HWXAZRIBNPYZCA-ROUUACIJSA-N	367.426	3.194	30	1	FGEF	
C=C[C@](C)(CCC=C(C)CCC=C(C)C)S(=O)(=O)CCNC(=N)N	2356690725	HTMRIMAGHVWENK-GOSISDBHSA-N	355.548	3.302	30	1	FGEF	
C[C@]1(COc2cc(OC[C@]3(C)CO3)c3c(=O)c4ccccc4oc3c2)CO1	140069085	TVXFPZJPRSNHBM-LEWJYISDSA-N	368.385	3.282	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(-c3cccc(N)c3C(=O)O)nc2c1	587248450	PZHAYCCGYFHXHJ-UHFFFAOYSA-N	357.167	3.144	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cccc1CO	587893132	MQNWMVDCYTWHDO-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
Cc1c(C(C)C)s/c(=N\S(=O)(=O)c2cc(Cl)ccc2C#N)n1C	14944763	KNILSOKXXYKGCE-SDXDJHTJSA-N	369.899	3.333	30	1	FGEF	
N#Cc1ncc(Nc2ncc(-c3ccccc3)cn2)cc1O[C@H]1CCCNC1	1857557945	JHMSCTXXWOJJDW-SFHVURJKSA-N	372.432	3.285	30	1	FGEF	
C[C@@H](N=c1c(C(N)=O)c[nH]c2ccc(C#N)cc12)c1ccc(Cl)cc1	1857583991	CEUPOOINALBZRR-LLVKDONJSA-N	350.809	3.454	30	1	FGEF	
Oc1nc2ccc(C3=NNC(=NCc4cccc(F)c4)SC3)cc2[nH]1	1857652633	LJIRTPKXDSSMLG-UHFFFAOYSA-N	355.398	3.004	30	1	FGEF	
COc1cc(CCN[C@H](C)COc2c(C)cc(C#N)cc2C)ccc1O	66166937	GKIDLBVWTBEGLO-MRXNPFEDSA-N	354.450	3.489	30	1	FGEF	
CCCOc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cn1	113412036	LBXOEEWRSDKMFS-MRXNPFEDSA-N	363.461	3.122	30	1	FGEF	
O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3ccncc3)nc1-2)NO	96923426	RQPOJWYCNVMYBT-DUXPYHPUSA-N	350.403	3.372	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(O)cc(-c2ccncc2)c1	299853356	IXIFWIBCVJFBNR-ZDUSSCGKSA-N	359.433	3.126	30	1	FGEF	
C=C1CC([C@@]2(Cc3ccnnc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)C1	963635440	MXZXMTKGWHLQJQ-IVZQSRNASA-N	365.477	3.432	30	1	FGEF	
O=C(/C=C/c1ccccn1)c1ccc(OCCCN2CCOCC2)cc1	205696231	QPBBCRCQVLQRLE-JXMROGBWSA-N	352.434	3.079	30	1	FGEF	
Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C#N)c12	169708380	WHJAVEQIDDAZLR-QMMMGPOBSA-N	371.397	3.272	30	1	FGEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	100829795	DBSZDVZLFLCIOQ-PXHRNAKYSA-N	374.433	3.192	30	1	FGEF	endogenous,in-man
Nc1ccc2n[nH]c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1	587890320	AKCSRRPHKDQRGS-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
CCCc1c(O)ccc2c1O[C@](CC#N)(c1c(C)nn(C)c1C)CC2=O	587476188	QECOUAIFBNEGPP-FQEVSTJZSA-N	353.422	3.469	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@H]2C1	2356400536	BUGWIYVUMIYWKH-LQJIQPLVSA-N	350.455	3.412	30	1	FGEF	
CCN(CC)CCC[C@H](C)Nc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1	3649655	IQSMFOQCBRIPRI-AWEZNQCLSA-N	371.460	3.370	30	1	FGEF	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2C#N)cc1	6056643	XBMXFSYGQCVMAC-UHFFFAOYSA-N	363.446	3.487	30	1	FGEF	
COc1ccc(NC(=O)C2=C/C(=C3/C=C(C)C=C(C)C3=O)NN2)cc1Cl	100536674	ZRKRYCDNQUGSDV-FYWRMAATSA-N	371.824	3.008	30	3	FGEF	
N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccccc4)C[C@@H]3F)[nH]c2c1	2356302402	UPBJQGTVIHBEDU-LPHOPBHVSA-N	350.397	3.174	30	1	FGEF	
CC(/C=C/C(=O)NO)=C\[C@H](C)S(=O)(=O)c1ccc(Cl)c(Cl)c1	66112326	QBXGOEVEJDPEBC-YJFVUFFUSA-N	364.250	3.164	30	1	FGEF	
C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)C1CCCCC1)C(F)(F)F	28953072	GENUHJJGYBFIMK-HNNXBMFYSA-N	369.387	3.090	30	1	FGEF	
C[C@@H](O)CCC[C@H](O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1	2356499044	PPYRMVKHPFIXEU-WBVHZDCISA-N	350.455	3.315	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)[C@H](C)CC)[C@H]12	2356696543	DKTRFHNKYAUGAY-VDNDLQMASA-N	362.422	3.183	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C	2356734021	LXIDLKZYDJVPIV-DRAMBROLSA-N	370.401	3.486	30	1	FGEF	
O=c1c(/C=N/CC/N=C/c2coc3ccccc3c2=O)coc2ccccc12	40422539	RRHVTRWEDZZVQR-ASIDMNOUSA-N	372.380	3.437	30	1	FGEF	
Nc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587892656	XCINEMHTOFGPFW-UHFFFAOYSA-N	367.207	3.131	30	1	FGEF	
O=Cc1ccc(O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879394	CMSMCPNSOSRHFW-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
COc1ccc(C#C[C@@H]2C=C[C@@H](Oc3cc(C)cc(C)c3)[C@@H](CO)O2)cc1	7992614	JIVRVNBERPGICN-YMPZKCBVSA-N	364.441	3.427	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cccc2C(=O)C(F)(F)F)[C@@H]1O	29330689	NVHTUKSWTNCMLI-ZBFHGGJFSA-N	364.323	3.226	30	1	FGEF	
CO[C@@]1(C#C[C@@](O)(Cc2ccccc2)c2ccccc2)CN2CCC1CC2	28563339	JHVGODZODVAJRI-RPWUZVMVSA-N	361.485	3.231	30	1	FGEF	
COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(OC)c2O)cc1OC	2356599636	HJEVKPPOPFNTMA-UHFFFAOYSA-N	374.389	3.331	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](OC(=O)CC(C)C)[C@@H]12	2356634554	HOMFYBWUHHTUFJ-LOWRVKSDSA-N	350.455	3.171	30	1	FGEF	
CC#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC	49031245	CCIFLNXCPDRQNY-ZRDIBKRKSA-N	365.385	3.447	30	1	FGEF	
CCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@H]21	95878667	IFUKARKVVLQZDE-ZEYPLWLESA-N	360.457	3.172	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCC1	95667720	DQDHGWGMBISUHJ-HKBOAZHASA-N	364.420	3.472	30	1	FGEF	
C#Cc1ccc([C@@H]2C=C(C(=O)OCC=C)O[C@H](OCC)[C@H]2CCCO)cc1	13634566	YEOYHFGEGGZHBB-IPJJNNNSSA-N	370.445	3.146	30	3	FGEF	
Cc1nc(N/N=C/c2ccc([N+](=O)[O-])o2)n2nc(-c3ccccc3)cc2n1	169347809	DOJZPJCOSCHVCB-VCHYOVAHSA-N	363.337	3.047	30	1	FGEF	
O=C(O)CCC[C@@H](O)C=CC=CC=CC(=O)CC=CCCCCCO	2356319111	CZWPUWRHQBAXJS-IBGZPJMESA-N	350.455	3.339	30	1	FGEF	
CCCCCCCCS(=O)(=O)[C@@](C)(Cc1ccccc1)C(=O)NO	34801922	UZMHOPNYRMEVNJ-SFHVURJKSA-N	355.500	3.269	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C=O)(c1ccc(Br)cc1)O2	587372309	PESPVMMBUPGGHX-QGZVFWFLSA-N	360.207	3.399	30	1	FGEF	
Cc1cc(C#Cc2nc3c(Br)ccnc3[nH]2)ccc1[N+](=O)[O-]	587261665	FZJPURJDNBUPLH-UHFFFAOYSA-N	357.167	3.337	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1C=O	587887942	CYJMMJVSRBLFGR-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)[C@H](S)CCc1ccccc1)C(=O)O	13737335	KMDATCKYERUNCW-ZYSHUDEJSA-N	371.502	3.366	30	1	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(C(F)(F)F)c1	103180632	HEAJCHWCQAIXML-XQNSMLJCSA-N	366.339	3.381	30	1	FGEF	
C=C(COC(=O)C(C)(C)C)[C@@H]1O[C@@H]1c1c(OC)ccc2ccc(=O)oc12	2356727088	GNFLJKYGOXGALQ-FUHWJXTLSA-N	358.390	3.387	30	1	FGEF	
N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	40898402	NRGQTAUWWLJJLB-UHFFFAOYSA-N	350.136	3.091	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O	238778376	GLZQRQRHUIYONC-YWBMOWAFSA-N	352.471	3.251	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1CS(N)(=O)=O	587918259	JICRSLKWQFIPHS-UHFFFAOYSA-N	370.257	3.190	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(-n4cccn4)cc1)[C@@H](C2)C3=O	587431604	KVBUGBKXEUWMNB-AVRDEDQJSA-N	371.396	3.437	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(Cl)cnc(Cl)c3[nH]2)C1=O	587039633	UFYJLDRESLZFLI-SSDOTTSWSA-N	357.222	3.057	30	1	FGEF	
CC(C)C(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F	14943983	ODIWPNATPSFXGM-KRWDZBQOSA-N	350.340	3.342	30	1	FGEF	
COc1c2c(c(C(C)(C)[C@@H]3CO3)c3oc(=O)ccc13)OC(C)(C)[C@H]1O[C@H]21	101815029	VWOFNMIGHNNDCW-RWRYZHGASA-N	358.390	3.089	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N[C@@H](C)C(C)C)nc2)cc1	113412488	XYGBXMSDWPHLBK-IRXDYDNUSA-N	364.493	3.400	30	1	FGEF	
COc1cc2c(cc1OC)[C@](O)(c1ccc3c(c1)OCO3)C(C)=C(C)C2=O	2356689451	KBWLIVPYBYZFIG-OAQYLSRUSA-N	368.385	3.201	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(C)(=O)=O)c(F)c1	587916273	IFROTWFIQOMJEW-UHFFFAOYSA-N	353.802	3.259	30	1	FGEF	
N#Cc1cc(C=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878763	SXHQEESHWJWFGV-UHFFFAOYSA-N	371.223	3.388	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cn(CC(=O)O)cn1	963194206	SUTFZBMLVPVUDG-IFMALSPDSA-N	372.428	3.180	30	1	FGEF	
COC(=O)[C@@H]1[C@@H](OC(=O)Nc2cccc(N=[N+]=[N-])c2)C[C@H]2CC[C@H]1N2C	169370305	ATORMUMQHOYICG-KBXIAJHMSA-N	359.386	3.201	30	1	FGEF	
COC[C@@H]1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(C)CCC=C(C)CCC=C(C)[C@H]2O	2356466991	ZQXWIYRAINIQET-SFCTXJNXSA-N	364.482	3.166	30	1	FGEF	
N#Cc1cccc(CN2C[C@@H](F)[C@H](OCc3nc4ccccc4[nH]3)C2)c1	2356299950	QZMBGRUPROTPLL-VQIMIIECSA-N	350.397	3.174	30	1	FGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2ccccc12)S(=O)(=O)O	58499052	CHFBTVBFOVHABC-WXRFYESLSA-N	358.463	3.060	30	1	FGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@@H](OC)C[C@]21C	2356501325	VEOHTUFTOVEAPW-HLGJXAIUSA-N	356.462	3.246	30	1	FGEF	
CC(C)COc1ncccc1/C(=N/O)N[C@H]1CCN(Cc2ccccc2)C1	72184063	VCEIIMQVJUOASY-SFHVURJKSA-N	368.481	3.116	30	1	FGEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@H]1C(=O)O[C@H](O)[C@H]1O	238757582	JCZUMYXAXWKJTF-BWVMYQTCSA-N	350.455	3.217	30	1	FGEF	
COc1cc(O)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1OC	140694844	DXKUYEZXHQZURA-FCXRPNKRSA-N	368.385	3.370	30	1	FGEF	
C=C(C(=O)OC)[C@H]1C=C2[C@](C)(CC[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O)CC1	238781241	ZCPRNEVHUGEDDK-UEICJSDSSA-N	362.466	3.481	30	1	FGEF	
COc1cc2c(cc1C(=O)/C=C/c1ccc(OCC(=O)O)cc1)SCO2	299841322	ZFMMHGJYTHKWME-QPJJXVBHSA-N	372.398	3.497	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(OCCN2CCOCC2)c1	587905421	SWLLXRFVQAXXLX-UHFFFAOYSA-N	371.864	3.459	30	1	FGEF	
COc1ccc([C@]2([C@H](F)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587423878	VZHMIHXFWBOANW-MDYRTPRTSA-N	353.349	3.208	30	1	FGEF	
COc1cc([C@@H]2c3ccc(N(C)C)cc3OC(=N)[C@@H]2C#N)cc2c1OCO2	169687443	OTMKJWDUCFPHGT-RDTXWAMCSA-N	365.389	3.131	30	1	FGEF	
C[C@H](N=C1NN=C(c2ccc3nc(O)[nH]c3c2)CS1)c1ccccc1	1857764790	ARZSEJWAYZPZPI-NSHDSACASA-N	351.435	3.426	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCCC3)c2)cc1	113409220	JITHAYFRYAXLEX-SFHVURJKSA-N	374.484	3.390	30	1	FGEF	
C=CCn1c(=O)c(NCC(CC)CC)c2n(c1=O)[C@H](c1ccccc1)CN2	82209181	YWICJKQIMWNIJY-KRWDZBQOSA-N	368.481	3.059	30	1	FGEF	
C=C(C[C@@H](O)/C(C)=C/CC/C(=C/CC/C(=C\CO)CO)CO)C(C)C	238759603	FXDKKPYZLZGIRL-SLHWEOQASA-N	352.515	3.286	30	1	FGEF	
Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2(C#N)CC2)cn1	143223870	HSQRAZURBLFSEE-UHFFFAOYSA-N	374.400	3.410	30	1	FGEF	
C=C(C(=O)O)[C@H]1CC[C@](C)(O)C(=O)CC/C(C)=C/CC[C@]2(C)O[C@@H]2C1	238754350	BUGWIYVUMIYWKH-ZMHCAXODSA-N	350.455	3.412	30	1	FGEF	
CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c(C(=O)O)cccc12	587638144	LHPIPSWCJLGGDX-UHFFFAOYSA-N	362.341	3.151	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nnc(S)n2N)cc1	587918801	JMWCTICSICKXLP-UHFFFAOYSA-N	356.838	3.009	30	1	FGEF	
COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)C3(C)C	169326996	MYBQZOWYEUPWGC-UHFFFAOYSA-N	355.369	3.312	30	1	FGEF	
CC(C)C[C@H](C(=O)NCC#N)c1ccc(NC(=O)Nc2ccncc2)cc1	59701528	GFUJYZHGKPYNJP-SFHVURJKSA-N	365.437	3.495	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)c1ccoc1)CC(C)=CCC[C@]1(C)O[C@@H]21	2356297568	WHPSRZJBRNMPGG-SUFIHLRJSA-N	358.390	3.191	30	1	FGEF	
Cc1cc(NC2=CC(=O)[C@@H](C(=O)OC(C)(C)C)[C@@H](C(F)(F)F)C2)no1	73296420	WKRKAVYJLVWSGS-GWCFXTLKSA-N	360.332	3.388	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1C#N	95667343	KHMCBEMQMRBVTH-XUVXKRRUSA-N	367.424	3.265	30	1	FGEF	
O=C1NC2=C(C(=O)c3ccccc32)[C@H](c2ccc(Br)cc2)N1	68583388	BUULNELUBDRGPW-AWEZNQCLSA-N	355.191	3.411	30	1	FGEF	biogenic
COC(=O)[C@@H](CCC#N)[C@@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428576	KGJPFLWBSLJDGF-VTJXTGGHSA-N	371.433	3.320	30	1	FGEF	
Cc1cc(=N)[nH]c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881658	VPQYPNQIVORTFA-UHFFFAOYSA-N	362.260	3.128	30	1	FGEF	
O=C1C=CC2(C=C1)OC[C@H](Cc1ccc(F)cc1)C(=O)N2c1ccccc1	1857555684	HZIVMROGOWSJKT-KRWDZBQOSA-N	363.388	3.439	30	1	FGEF	
C[C@]1(O)C(=O)C=C2C=C(CCCCOCc3ccccc3)OC=C2C1=O	7992338	FDGGLEUOPKAWQR-NRFANRHFSA-N	354.402	3.001	30	1	FGEF	
N#CC1(NC(=O)C2(NC(=O)N3CCC4(CCCC4)CC3)CCCCC2)CC1	113632247	VMHUZXIKHJBMFK-UHFFFAOYSA-N	372.513	3.227	30	1	FGEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](c1ccnc2ccccc12)S(=O)(=O)O	195282646	CHFBTVBFOVHABC-LSOMNZGLSA-N	358.463	3.060	30	1	FGEF	
Cc1ccc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890172	TUJATHLVWLHHMQ-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
CCOC(=O)Nc1cc2c(c(/N=C/N(C)C)n1)N=C(c1ccccc1)CO2	5114816	QUXSPFUMIBMLBC-UDWIEESQSA-N	367.409	3.385	30	1	FGEF	
COC(=O)c1cc2c(s1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@@H]3C[C@@]123	49032213	MSCVXTWXTVKYFH-YYSFKGJASA-N	361.419	3.123	30	1	FGEF	
C[C@H]1C[C@@H](C)CN(C[C@H](O)CO/N=C(\Cl)c2nc3ccccc3o2)C1	43073535	RAYBYLNFQKRJTQ-WICHIHDPSA-N	365.861	3.084	30	1	FGEF	
COc1ccc(-c2oc3c(c2C#CC(C)(C)O)[C@@H](OCCO)CC3)cc1	95599169	HUQWAMWHMLDSAN-KRWDZBQOSA-N	356.418	3.074	30	3	FGEF	
CCOc1ccc([C@@]2(C=O)CC(=O)c3cc(C)cc(N)c3O2)cc1OCC	587400957	SQEMNBBHJHHJLX-NRFANRHFSA-N	369.417	3.434	30	1	FGEF	
C#C[C@@]1(C(OCC)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598328	XLFCZRUMQPERGV-LAUBAEHRSA-N	368.385	3.125	30	1	FGEF	
C[C@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O	13815655	JZMJEOOTUCBTHD-IBGZPJMESA-N	368.366	3.290	30	3	FGEF	
COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)C[C@H](C)CC(C)(C)C)cc1	29397820	ZLXAYIGZHIXCJX-XJKSGUPXSA-N	371.499	3.195	30	1	FGEF	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2	2356715228	RNSOUHHDODDYEH-OHNRDTAOSA-N	369.509	3.491	30	1	FGEF	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1	34073446	AYCHHMYWQIVWMV-NPHCTNCVSA-N	360.450	3.257	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3C[C@@H]4CCC(=O)[C@H]4C3)cc2)cc1	96927989	VEOVXXUAHUBEEG-FPOVZHCZSA-N	359.425	3.146	30	1	FGEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCO[C@@H](OC(=O)[C@H](C)CC)[C@@]3(C)C[C@H]12	238731289	RJBCKROILUQLAJ-FCJZKNODSA-N	350.455	3.472	30	1	FGEF	
Cc1ccc2nc(CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@@H]3F)[nH]c2c1	2356302538	YCVJDXVQRGWYOS-PXNSSMCTSA-N	364.424	3.482	30	1	FGEF	
CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N/C1=N\CCCOC(C)C	36381734	JIZDIZMUYMFNKA-IBGZPJMESA-N	373.497	3.271	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(Cl)nc(Cl)c3[nH]2)C1=O	587038651	KIVXNWLEEREOQG-SSDOTTSWSA-N	357.222	3.057	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc([N+](=O)[O-])o1	587876158	AERDPLCHQFDKQL-UHFFFAOYSA-N	367.188	3.399	30	1	FGEF	
CC1(C)OC(=O)/C(=N/c2ccccc2)[C@@H]1c1ccc(S(C)(=O)=O)cc1	169716208	ZCVMUJOVCNEYBN-TXCMAPRMSA-N	357.431	3.282	30	1	FGEF	
COc1cccc2c1C(=O)C1=C[C@H]3C[C@H]4CO[C@@](CC=C(C)C)(C3=O)[C@@]14O2	1857547653	BCWOTEDXJIJALN-RUGJYQHNSA-N	366.413	3.280	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(OC3CCCC3)n2)cc1	113414031	SKCQSPQVNDHKFK-INIZCTEOSA-N	363.461	3.265	30	1	FGEF	
C[C@@H](O)c1oc2c3c1CCC[C@@]3(C)c1cc3c(cc1C2=O)C(=O)C=CC3=O	2356848979	PKGYVGYQORJHED-STFLBKPXSA-N	362.381	3.455	30	1	FGEF	
COC[C@@H](C)N/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1	72103277	VQHJMMNTSCLSQS-MRVPVSSYSA-N	373.306	3.191	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2c(F)cccc2-c2ccccc2)C1	95595119	URZHREJDFPBDGA-PTZPRWATSA-N	369.440	3.213	30	1	FGEF	
COC(=O)/N=C/Cc1n[nH]c2c(O)c(N(C)c3ccccc3)cc(O)c12	169723093	OXFJWRWHEKFGEU-DJKKODMXSA-N	354.366	3.122	30	1	FGEF	
N#Cc1c(O)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccncc1	1857569836	BBIVCCZBZNZDFY-UHFFFAOYSA-N	364.386	3.106	30	1	FGEF	
CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)NO)s2)cc1	28953079	IWQSBPMTKZHAML-GFCCVEGCSA-N	361.423	3.151	30	1	FGEF	
CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)NO)s2)cc1	28953081	IWQSBPMTKZHAML-LBPRGKRZSA-N	361.423	3.151	30	1	FGEF	
COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(O)cc1)C2=O	28474699	CDEFDUUDYARYNU-UHFFFAOYSA-N	363.778	3.182	30	1	FGEF	
C=C([C@@H]1O[C@@H]1C=C(C)COC(C)=O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12	2356498662	DRTBQJCHFNAJMN-UPYXHBIYSA-N	360.494	3.499	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@@H]2CO1	2356512666	AYCHHMYWQIVWMV-LFAYTRTRSA-N	360.450	3.257	30	1	FGEF	
C=CC[C@@H]1C(OC)=C[C@H](OC)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@@H]12	2356645099	FRQWCFJPKXZLQT-CSCVQCJUSA-N	374.433	3.179	30	1	FGEF	
N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccccc3)cc2)cn1	139740846	CGNKWUTXZDDIGP-UHFFFAOYSA-N	372.432	3.325	30	1	FGEF	
CCCCN(C)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12	144144260	IBBFVDAQJXGVRO-CMDGGOBGSA-N	358.486	3.382	30	1	FGEF	
CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)nnn2C	587911220	AQZVVYDRWUBLAN-UHFFFAOYSA-N	369.808	3.207	30	1	FGEF	
CC[C@H](C)C(=O)C1=C(O)[C@](O)(C(=O)/C=C/C(C)C)[C@@H](CC=C(C)C)C1=O	1642676567	NSXFYBTVDGTYNT-FPLVYXTMSA-N	362.466	3.481	30	1	FGEF	
N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccc(C(F)(F)F)c1	13612579	RVRYVGRACLJCOC-UHFFFAOYSA-N	364.352	3.177	30	1	FGEF	
C/C=C\C1=CC2=C(CO1)C(=O)[C@@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2	14594769	XXKNHBAFFJINCK-RDNLXSDXSA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
CC(=O)O[C@@]1(C)C=Cc2ccccc2C1=NS(=O)(=O)c1ccccc1	1857626433	IYGVTMMSYMSKCH-IBGZPJMESA-N	355.415	3.213	30	1	FGEF	
COc1ccc(Cn2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nn2)cc1	141838773	XQUIQFOPFXYYED-IZZDOVSWSA-N	364.361	3.139	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])nc1	587887161	BYSIAPGUYURBHR-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
C#CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC	587437945	BSBCMEJPATWHAB-VFNWGFHPSA-N	350.370	3.205	30	1	FGEF	
O=S(=O)(ONC1=CCCc2occc21)c1ccc(Br)cc1	957933559	MDFCVAKSDMWLKZ-UHFFFAOYSA-N	370.224	3.239	30	1	FGEF	
N#Cc1ccc(Nc2ncc(-c3ccccc3O[C@@H]3CCCNC3)cn2)cn1	1857543991	NZSNOZFYZHWWGW-GOSISDBHSA-N	372.432	3.285	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@H]1OC(=O)OCC	7992513	LMEOATCLLZCZND-KSZLIROESA-N	374.389	3.077	30	1	FGEF	
O=C(O)CCCCC=CCC(=O)C=CC=CC=C[C@@H](O)CCCC(=O)O	2356284886	VLMCDTMNMDDMLC-GOSISDBHSA-N	364.438	3.431	30	1	FGEF	
CO[C@@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26957831	PBSONSFVCGCTGW-HJLCWGQLSA-N	360.498	3.213	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N(C)CC(C)C)n2)cc1	113414190	DBVVYSHMAJQRMY-QGZVFWFLSA-N	364.493	3.036	30	1	FGEF	
C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1[C@@H](O)[C@@H](C)CCC/C(C)=C\CC[C@@]2(C)O	31894939	ABTAQJSUUVNLJO-FSFGVOSCSA-N	352.471	3.059	30	1	FGEF	
C[C@H](c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1	35050432	CEVGXFYJZODGGH-CYBMUJFWSA-N	361.467	3.080	30	1	FGEF	
C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3OC(C)=O	238754447	MMPSMJLFQSNILL-HNABIGDDSA-N	362.510	3.460	30	1	FGEF	
CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(-c2c(F)cccc2F)cc1	653794411	KYKVKTGSYHZZLL-INIZCTEOSA-N	362.376	3.341	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CN2CCNCC2)cc1F	587916851	WOGZUXZCASPXJG-UHFFFAOYSA-N	358.844	3.293	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cnc(C)cn4)[C@@H]3C[C@H]12	103202582	AGRMDFOHQBIJRN-VPRFEHNMSA-N	370.449	3.254	30	1	FGEF	
CN(C)C(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1	72116807	KAQJKUMLKPIPQW-NBVRZTHBSA-N	363.284	3.033	30	1	FGEF	
CCC#CCOC(=O)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(C)C	82082636	JPYMIIUEOZVVKO-HNNXBMFYSA-N	360.435	3.114	30	1	FGEF	
O/N=C/c1cn(Cc2cn(-c3ccccc3Cl)nn2)c2ncccc12	653717147	RJIQWZIDNFHCBC-DNTJNYDQSA-N	352.785	3.127	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1S(N)(=O)=O	587918600	YVPSLFPCHRDNGS-UHFFFAOYSA-N	356.230	3.049	30	1	FGEF	
COc1ccc(C#C[C@@H]2C=C[C@H](Oc3cc(C)cc(C)c3)[C@H](CO)O2)cc1	13783151	JIVRVNBERPGICN-PUHATCMVSA-N	364.441	3.427	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)C3=C[C@H](OC)OC3)[C@@H]12	158277912	WJDXSSMUMBFJKH-JJRQSJCVSA-N	374.433	3.002	30	1	FGEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356449790	YGPVSWCRLPDKIL-GVDBMIGSSA-N	360.406	3.103	30	1	FGEF	
CC(C)NC(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(C#N)c2)cc1	100106348	XZCRHKDOEKZDMI-AERCQKQUSA-N	360.461	3.083	30	1	FGEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	35269769	SUDBCIAYNSZCMG-FQEVSTJZSA-N	368.477	3.426	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc([N+](=O)[O-])cc1	40403207	XOXKVAOVWLVYET-IBGZPJMESA-N	364.357	3.361	30	1	FGEF	
Cn1nnc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1C(F)F	587129609	YNAQJGNISLJDDX-UHFFFAOYSA-N	368.216	3.345	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CNC[C@@H]2C(=O)O)cc1	587906907	YPNRGCZHBWWLJJ-ROUUACIJSA-N	355.821	3.136	30	1	FGEF	
COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)NO)C[C@@H]3C2)cc1OCC1CC1	100989228	GHYMFLJYUUFYNZ-DOOXAVABSA-N	370.449	3.187	30	1	FGEF	
Cc1cccc(Cl)c1N/N=C1/CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	101167814	RNERKQYTHJSJDC-JPYHIROTSA-N	360.801	3.074	30	1	FGEF	
COc1ccc(C=CC(=O)c2c(O)c(OC)c(OC)c(O)c2OC)cc1	2356501570	GAAWSCXYZOMCME-UHFFFAOYSA-N	360.362	3.028	30	1	FGEF	
COC(=O)C1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C	139560264	QHMGEKQGRQJZHR-XMWJODTMSA-N	372.417	3.379	30	1	FGEF	
COc1nc(C)nc(/N=C/c2cc(Cl)cc(Br)c2O)n1	96932899	ZFUZLVYYHMPOHP-PJQLUOCWSA-N	357.595	3.061	30	1	FGEF	
N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](Oc2ccc(Cl)cc2)CC1	299847868	VJFNGIWWGJYYIT-BQFCYCMXSA-N	361.873	3.134	30	1	FGEF	
N#Cc1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1F	587142789	DCVRBJIZLRKUNF-UHFFFAOYSA-N	360.352	3.300	30	1	FGEF	
Cn1ccnc1-c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	28701810	BVOQOECWRDHIQH-CQSZACIVSA-N	361.446	3.200	30	1	FGEF	
Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@]3(c3cc(C#N)ccc3F)CO2)on1	223175838	BKMDIQZSLGOGJJ-WBHUJUFNSA-N	372.425	3.028	30	1	FGEF	
COC(=O)[C@H](C#N)C1=C(Sc2ccc(C)cc2)C(=O)C(C)=C(C)C1=O	43511504	YOQDLAIEHOKACL-CQSZACIVSA-N	355.415	3.142	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCN/N=C/c2c(F)cccc2-c2ccccc2)C1	95595118	URZHREJDFPBDGA-ZZQPOVDQSA-N	369.440	3.213	30	1	FGEF	
NCc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892958	ICFCTEAJFJKVLK-UHFFFAOYSA-N	365.235	3.302	30	1	FGEF	
CCCCCCCC(=O)NCCCc1nc2c(S)nc(S)nc2[nH]1	587227859	AWPOVPQEMGIGOE-UHFFFAOYSA-N	367.544	3.340	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C[C@H](O)C2	587884289	IMNNESKPWPWBJW-GOSISDBHSA-N	374.267	3.163	30	1	FGEF	
COc1ccc(Cn2cnc3c(NCc4ccccc4)nc(C#N)nc32)cc1	14977844	PXLXYOHPKUEUNC-UHFFFAOYSA-N	370.416	3.367	30	1	FGEF	
CCCCn1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1=O	169706206	KOJMZJXHFOUKRU-QGZVFWFLSA-N	350.462	3.115	30	1	FGEF	
COc1cc(C(=O)/C(C)=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)n1	1857556630	VFIMFULRHKVWOF-KPKJPENVSA-N	373.405	3.411	30	1	FGEF	
O=C(NO)c1ccc(CN2c3cccnc3Sc3cccnc32)cc1	1857597053	MQUJHSPASLHODO-UHFFFAOYSA-N	350.403	3.399	30	1	FGEF	
CC1=C[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(CO)CCC[C@]34C)O[C@@H]2C1=O	2356446778	FAIIGEDAADKTII-QOCRELGWSA-N	360.494	3.175	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)/C=C/[S@@](C)=O)[C@H]2C	100775849	PUIKQNUXMJPABH-CFNINFCASA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
COc1cc(C=CC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O	2356491660	MUYJSOCNDLUHPJ-UHFFFAOYSA-N	370.401	3.289	30	1	FGEF	
CCCCCCCc1ccc(/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O)cc1	43278884	MXHRRBSXJFVXCV-UCMOUWFMSA-N	371.414	3.010	30	1	FGEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1	82064787	UTAMWJPBBZUFIU-INIZCTEOSA-N	353.422	3.141	30	1	FGEF	
Cc1cc(O)c2c(c1)C(=O)C(C1=CC(=O)c3c(O)cc(C)cc3C1=O)=CC2=O	85636710	WZWDIPBLRMIRHM-UHFFFAOYSA-N	374.348	3.026	30	1	FGEF	biogenic
Cc1nn(-c2ccccc2)c2nc(CNc3ccccc3)n(CC#N)c(=O)c12	653819610	GNPPHVGDKVZGND-UHFFFAOYSA-N	370.416	3.026	30	1	FGEF	
O=C[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607995	JNZMEGSJVWNDIV-RXVVDRJESA-N	362.337	3.154	30	1	FGEF	
COc1cc(C#N)ccc1OCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587385671	FTZCPXRASMUTRH-AWEZNQCLSA-N	352.390	3.260	30	1	FGEF	
Cc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1	13813203	LHUVDZHUMLCYFE-UHFFFAOYSA-N	359.473	3.471	30	1	FGEF	
N#Cc1cccc(Nc2nc3nonc3nc2Nc2cccc(C#N)c2)c1	1857551211	HICMDXAUIAERID-UHFFFAOYSA-N	354.333	3.243	30	1	FGEF	
N=C(N)N/N=C/c1cccc(OCc2ccc(C(=O)c3ccccc3)cc2)c1	65731077	ROCDIHAUKUGXMY-AFUMVMLFSA-N	372.428	3.314	30	1	FGEF	in-vitro
C=C[C@]1(C)C[C@@](O)([C@H]2OC2(C)C)Oc2c1c(=O)oc1cccc(CC)c21	15204726	CLSJUQWISAXGNX-TYPHKJRUSA-N	356.418	3.448	30	1	FGEF	biogenic
C[C@@H](c1ccccc1)c1cc(=O)[nH]c(SCCCCCC(=O)NO)n1	35050431	CEVGXFYJZODGGH-ZDUSSCGKSA-N	361.467	3.080	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(S(C)(=O)=O)n[nH]c2c1	587918535	VYZTUPDCNLMGKP-UHFFFAOYSA-N	360.822	3.028	30	1	FGEF	
C#C[C@@]1(C(OCC)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21	587791164	ISAUVNCZFHBONA-PIGZYNQJSA-N	370.262	3.350	30	1	FGEF	
CC(=O)c1c(C)[nH]c(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c1C	587650789	DWGUSDQAKVJELJ-UHFFFAOYSA-N	355.419	3.258	30	1	FGEF	
CC1(C)[C@H](C#N)[C@H]1[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962714405	ONTPBQWKFQCFHF-VMUDFCTBSA-N	370.346	3.454	30	1	FGEF	
O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2cc(F)cc(F)c2)C1	1857621320	LYJXLKMDLUTJJV-GIEPYWIESA-N	374.387	3.389	30	1	FGEF	
C=C1CC[C@H](C(C)C)C=CC[C@](C)(O)C[C@H](O)[C@@H](O)C(=C)CC[C@@H]1O	2356418040	VWTJAPTYTKEMSK-SYAJIYQZSA-N	352.515	3.115	30	1	FGEF	
CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C	34987681	HRKITJYWVNASHR-PKNBQFBNSA-N	358.486	3.286	30	1	FGEF	
C[C@]12CC[C@H]3C[C@@]3(C)C1=C(O)C(=O)c1c2c(O)c2oc(CO)cc2c1O	64549822	DCWHKOHERGJPMN-YZQYHBQDSA-N	356.374	3.422	30	1	FGEF	biogenic
C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(OC)cc1	1857761246	YUBVIFPCNJUNOC-UHFFFAOYSA-N	363.413	3.316	30	1	FGEF	
COc1ccc(Nc2c(C#N)c(F)c3c(N)nc(N)nc3c2Cl)cc1	58538273	IVYITQYLOHVZJF-UHFFFAOYSA-N	358.764	3.211	30	1	FGEF	
C=C1C=C[C@H]([C@H](C)C(=C)C)OC(=O)C[C@@]2(O)O[C@@H](CC(=C)[C@@H]2C)[C@@H]2O[C@H]2C1	2356669150	OHHBGABQODNLQQ-VQOKRXFTSA-N	374.477	3.454	30	1	FGEF	
C[C@@]1(COc2cc(OC[C@]3(C)CO3)c3c(=O)c4ccccc4oc3c2)CO1	140069219	TVXFPZJPRSNHBM-NHCUHLMSSA-N	368.385	3.282	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCOCC2)c(C=O)c1	587901999	DQQHGMSKTLCMHK-UHFFFAOYSA-N	355.821	3.398	30	1	FGEF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587232055	RYMLPLKQFOZTGG-QWHCGFSZSA-N	360.845	3.124	30	1	FGEF	
C#CCn1c(C)c([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccccc21	962897290	KBCRFTKJLKYRNL-GHTZIAJQSA-N	362.404	3.410	30	1	FGEF	
C[C@@H](OC(=O)Cc1cc2c(s1)CCC2)C(=O)Nc1ccc(C#N)cc1	1772638021	BHOQDPKEZKSKBB-GFCCVEGCSA-N	354.431	3.221	30	1	FGEF	
COc1ccc(/C=C2\S/C(=N/Cc3ccccc3)NC2=O)cc1[N+](=O)[O-]	1772574740	QRFAZKQYNBLIHO-YBEGLDIGSA-N	369.402	3.364	30	1	FGEF	
CCSC(=O)/C=C1\CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OC(C)(C)C	1642914	MWJGINGFPOXZFR-STRFDMGBSA-N	357.472	3.154	30	1	FGEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C(C)C	34987686	UNASKJWJXMEQQF-PKNBQFBNSA-N	358.486	3.238	30	1	FGEF	
CCN(CC)CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCC(C)C	72141500	MQDUSYFDCZIXSY-CSKARUKUSA-N	372.513	3.485	30	1	FGEF	
CCCc1cn([C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1	96904268	MWXIYHDEZKVYRT-OAHLLOKOSA-N	351.406	3.304	30	1	FGEF	
COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428574	KGJPFLWBSLJDGF-PDSXEYIOSA-N	371.433	3.320	30	1	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1OC(C)C	103177940	XYUGOYQKHMJQST-ZBJSNUHESA-N	356.422	3.149	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]1(O)CC(=O)C(CO)=CC1=O	2356719379	WNDYBUMSCQZGJO-PZKPASOESA-N	360.494	3.367	30	1	FGEF	
Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1-c1cccnc1)C2	39795246	KYIXUSLGFINPTC-WVFAEZDRSA-N	363.396	3.477	30	1	FGEF	in-vivo
COc1c(C(=O)C2=CN3C=CC=C[C@@H]3N=C2)c(O)c(OC)c2occc12	40874674	RHWSROFEPPDMCZ-CYBMUJFWSA-N	352.346	3.018	30	1	FGEF	
O[C@@H](CO/N=C(\Cl)c1nc2cc(Cl)ccc2o1)CN1CCCCC1	42921028	GWXAFJPZWJHIJE-FWORZXNSSA-N	372.252	3.245	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCCS2(=O)=O)cc1	587918825	KJRMPGOFBQXTDL-UHFFFAOYSA-N	361.850	3.288	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@@H]2CCOC2)N1	587733909	PWZKRFZRQVFVIH-NSODJVPESA-N	353.235	3.268	30	1	FGEF	
CCCOc1ccc2c(c1)C(=NNC(=N)N)c1cc(OCCC)ccc1-2	5171868	BQRGVCUSYIEHMO-UHFFFAOYSA-N	352.438	3.480	30	3	FGEF	
COC(=O)[C@]12O[C@]1(CC=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O	2356402908	UWOBERKLAKOFSQ-RTWAWAEBSA-N	356.418	3.301	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1cccc([N+](=O)[O-])c1	28870982	WRTZJNORAQACHJ-IBGZPJMESA-N	364.357	3.361	30	1	FGEF	
COc1ccc(-c2csc(-n3[nH]c(C)c(/C(O)=C/C(C)=O)c3=O)n2)cc1	104018384	HKEUPEPVVNBAPB-NVNXTCNLSA-N	371.418	3.094	30	3	FGEF	
C=C1CC[C@H](O)C(C)(C)[C@@H]1CC=C(CC(=O)c1cc(O)ccc1O)C(=O)O	2356849881	PNCGUZLTHFCOFM-APWZRJJASA-N	374.433	3.425	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(OC)cc1)CC2=O	14819351	UGQWBAKSJIHTCR-BEFAXECRSA-N	370.401	3.292	30	1	FGEF	biogenic
N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CC2)[C@@H](CO)N3)cc1	95877445	LTMVENWBOCCKSB-BWAGFHJFSA-N	373.456	3.311	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1	95897532	SZGIAZFJUSIEGL-QHAWAJNXSA-N	364.420	3.472	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CC1	95866808	QGHPJWJSHFMXIA-ZCNNSNEGSA-N	350.393	3.082	30	1	FGEF	
N#Cc1cccc(-c2c(C(=O)N3CCCC[C@@H]3CO)cc3ccccn23)c1	95555412	KZZYOAHUNVIUHK-LJQANCHMSA-N	359.429	3.465	30	1	FGEF	
CNc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879741	HKVRFJGYBBLAPN-UHFFFAOYSA-N	362.260	3.328	30	1	FGEF	
CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCC#N	4049592	NJWYDAYYRJIGDG-ICSRJNTNSA-N	363.417	3.207	30	1	FGEF	
Cc1cc(C#N)cc(C)c1Oc1ccc(=O)n(Nc2cccc(C#N)c2)n1	72118292	QWQJPSXXEKQRPT-UHFFFAOYSA-N	357.373	3.271	30	1	FGEF	
C[C@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1	82065179	CZMOWRRSBUDGNF-VQIMIIECSA-N	365.433	3.115	30	1	FGEF	
COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(C)C(C)C)n2)cc1	82067292	SMCLZDAMJOXLEG-CYBMUJFWSA-N	356.430	3.231	30	1	FGEF	
Cn1c(Cc2ccccc2)nnc1Sc1ccc(C#N)c([N+](=O)[O-])c1	45228059	YPYNCHKSBYGFOR-UHFFFAOYSA-N	351.391	3.337	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CC1	95897458	XLLSPCYKEUQAJE-LDVMJDGHSA-N	358.441	3.446	30	1	FGEF	
CC(=O)c1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)C(=O)C(C)=C1O	85798427	PYALTYIBEFZJDV-UHFFFAOYSA-N	354.358	3.020	30	1	FGEF	biogenic
N#Cc1cc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c2cc1C#N	586998125	XMNCYICFWODRAY-CQSZACIVSA-N	366.222	3.311	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(CC(=O)O)c([N+](=O)[O-])c1	587915261	NEZIIWUWSXRPEN-UHFFFAOYSA-N	363.728	3.423	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)c(OC)c1	587917375	INBACKJHRNZNIU-UHFFFAOYSA-N	350.823	3.161	30	1	FGEF	
Cc1c(F)ccc2c1[C@](CC#N)(C1CN(C(=O)OC(C)(C)C)C1)NCC2	962091275	JURVJCUYUKQETF-FQEVSTJZSA-N	359.445	3.256	30	1	FGEF	
N#Cc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCC[C@H]3N)cc2)c1	1772606986	SXZPZXJTWPGYTE-BHDDXSALSA-N	372.472	3.294	30	1	FGEF	
CCN(CC)CCNC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O	169341871	QUDLJHKLMYYXGG-UHFFFAOYSA-N	363.461	3.321	30	1	FGEF	
C#Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C	206134479	KAQOPWZEDCDMJM-UHFFFAOYSA-N	359.433	3.103	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)CC(C)C)[C@@H]12	2356407140	QUXRIHQIOTWOIB-RYRKJORJSA-N	362.422	3.183	30	1	FGEF	
C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(=C)C)[C@H]2O[C@H]2C2=C[C@H]1OC2=O	61924483	HGJODUIUVPXWLZ-ZEAHVMKUSA-N	370.401	3.094	30	3	FGEF	
CC(NCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356754270	RDFNRVHPWNOKND-ILWKUFEGSA-N	356.510	3.204	30	1	FGEF	
O=c1oc2ccccc2cc1-c1cs/c(=N\N=C/c2ccc(O)cc2)[nH]1	72116521	JMSNAPNVUSPCFD-JMIUGGIZSA-N	363.398	3.490	30	1	FGEF	
CC(C)CN(C)CCCN(C)c1nc(N(C)CCC#N)c2sccc2n1	1911579401	XSHHZGLGJFZBNV-UHFFFAOYSA-N	374.558	3.455	30	1	FGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(COC(C)=O)[C@@H]1C[C@H]3O	238747840	FOSUPIBQARPELG-NPXBQTALSA-N	362.510	3.460	30	1	FGEF	
COC(=O)c1cc(Br)c2[nH]c(-c3cc(O)cc(C#N)c3)nc2c1	587189314	AMCALGLGNYXWCY-UHFFFAOYSA-N	372.178	3.356	30	1	FGEF	
Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)no1	587587987	QWECIOGXTCSCLX-PXNSSMCTSA-N	362.341	3.459	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(S(N)(=O)=O)ccc1Cl	587918311	MDCADXIWFXYQTD-UHFFFAOYSA-N	356.230	3.049	30	1	FGEF	
COC1=C[C@@H](C(=O)NCc2ccccn2)[C@@H](C)[C@@H](c2ccccc2)CC1=O	169313951	RGTSJQGSLJMFMQ-ZYSHUDEJSA-N	364.445	3.237	30	1	FGEF	
Cc1ccccc1-c1ccsc1/C=N/NCC[C@@H]1CNC[C@H](C(=O)O)C1	1857535411	TZZQQWBAOOCUQI-LVTHFBOMSA-N	371.506	3.347	30	1	FGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1	2356616954	MAIDFKDJBNNWMC-AYOQOUSVSA-N	356.491	3.015	30	1	FGEF	
Cc1ccc(/C(=N/O)N(C)C2CCN(C)CC2)c(Oc2cccc(F)c2)n1	72183272	ATDLGFIYPQKCNK-NMWGTECJSA-N	372.444	3.483	30	1	FGEF	
C[C@@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1	82065178	CZMOWRRSBUDGNF-QFBILLFUSA-N	365.433	3.115	30	1	FGEF	
COc1cc([C@@H](O)CC(=O)/C=C(O)\C=C/c2ccc(O)cc2)ccc1O	238787688	LCGIDMGXEYDCFN-MDDOQOKDSA-N	356.374	3.254	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C	253635288	DGTRXIHBJYCFOX-CMAWZDFTSA-N	373.493	3.161	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1O	587891943	IHZDOKKDPTXROE-UHFFFAOYSA-N	367.207	3.131	30	1	FGEF	
COc1ccc(/C=C2\Oc3cc(OC)c(OC)c(OC)c3C2=O)cc1O	13553997	CEWHDEVAWUZGKB-ZSOIEALJSA-N	358.346	3.043	30	1	FGEF	
C=CCc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1	13864533	GAGXHBRIMKMDCQ-UHFFFAOYSA-N	353.447	3.426	30	1	FGEF	
CC(C)(C)NC(=S)N[C@@H](CCCCCS)C(=O)NC1CCCC1	14970020	VXMHHEQJZJBMRW-AWEZNQCLSA-N	359.605	3.167	30	1	FGEF	
O=C(NO)c1ccc(N2CCN(Cc3cccc4ccccc34)C2=O)cc1	205705908	BVUHWLRXRIFDGJ-UHFFFAOYSA-N	361.401	3.401	30	1	FGEF	
Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccs1	1857546344	ZSUMKTAJMGOPCF-UHFFFAOYSA-N	368.390	3.092	30	1	FGEF	
CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)[C@H](C(C)(C)O)C[C@]3(C1=O)C2=O	103557535	CFHAUVDSEYXYMD-QODPJLHVSA-N	362.466	3.005	30	1	FGEF	biogenic,in-vitro
N#C[C@@H]1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1	103298449	LKEALVSMXXPYRO-FQEVSTJZSA-N	352.526	3.139	30	1	FGEF	
CC(=O)N1CCC[C@@]1(Cc1cccc(C#N)c1)C(=O)OCc1ccccc1	49069242	LFTTZRMZCVPKGF-JOCHJYFZSA-N	362.429	3.225	30	1	FGEF	
O=C(/C=C1\NC[C@H]2c3ccccc3CCN2C1=O)c1ccccc1Cl	96934368	BHAOTJZACHQVLO-PNDHZVEESA-N	352.821	3.136	30	1	FGEF	
COc1ccc([C@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccccc2)cc1	95599367	XNLSEVORTQULPN-HXUWFJFHSA-N	371.458	3.346	30	3	FGEF	
N#C[C@H]1[C@@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)Cc1ccncc1	95867940	PGTGGUFLKIICSG-QNWVGRARSA-N	373.456	3.070	30	1	FGEF	
CCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1O	95909276	FAHBANVBZSJAMI-RLLQIKCJSA-N	354.487	3.460	30	1	FGEF	biogenic,in-vitro
Cc1cc(N)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877392	IDNYCVJXNCGMAH-UHFFFAOYSA-N	363.244	3.300	30	1	FGEF	
CNc1nc(C)c([C@]2(C)NCCc3cc4cccc(OC)c4nc32)cc1C#N	963036756	OFPWZEUUUSCQBA-QFIPXVFZSA-N	373.460	3.269	30	1	FGEF	
CC1=C[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@H]4[C@@]3(C)CCC[C@@]4(C)CO)O[C@@H]2C1=O	2356446777	FAIIGEDAADKTII-PIBOJKBQSA-N	360.494	3.175	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)C=C(C)C[C@H]2C=C(C(=O)O2)[C@@H]2O[C@H]12	2356807858	YFPUHQUQZLYUPJ-QAMTZSDWSA-N	370.401	3.227	30	1	FGEF	
COCOc1ccc(/C=C/C(=O)c2ccc(O)c(C)c2O)c(OCOC)c1	73199999	JOCZHRBDIGKUEQ-VMPITWQZSA-N	374.389	3.268	30	1	FGEF	
CCCN1C(=O)C[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(C#N)cc1	206020923	OITOUCWKVDXVPA-AZUAARDMSA-N	368.458	3.084	30	3	FGEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N(CCC)CCC)=CCC[C@@]1(C)O[C@@H]21	1857628001	VOFRGGOGGZPKBQ-RYLXDESZSA-N	361.482	3.391	30	1	FGEF	
O=C(/C=C/c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)NO	68204503	CSIXFHQZTWSIOL-AATRIKPKSA-N	354.450	3.038	30	1	FGEF	
CCNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1	72117079	AKGAEWIIODEGJF-XMHGGMMESA-N	363.284	3.081	30	1	FGEF	
N#Cc1ccc2c(c1)S(=O)(=O)N=[S@@]2c1ccc(Br)cc1	95558241	ZXFJKUJFFQDHCO-IBGZPJMESA-N	367.249	3.243	30	1	FGEF	
C=CC[C@@]12C[C@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(O)c2c(c1)OCO2	473136923	VDUSKXGWUNCQNY-ANPYHDSISA-N	356.374	3.017	30	1	FGEF	
CCOC(=O)c1[nH]c2c(C(=O)O)cccc2c1C(=O)c1ccc(C#N)cc1	587637718	GOJKAJQZUJGZJV-UHFFFAOYSA-N	362.341	3.145	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C[C@@H](O)C(C)(C)O2	15216755	ADDYUMDOZWCORX-QZEKMECESA-N	354.402	3.371	30	1	FGEF	
COc1c(O)c(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1OC	15274481	YFLYXUCAZKSRMZ-JXMROGBWSA-N	360.362	3.028	30	1	FGEF	
CCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(C)CC1	103178434	VLFGZJDKXBSJGX-VXPUYCOJSA-N	365.543	3.300	30	1	FGEF	
COc1c(C=CC(=O)c2ccc(O)cc2)ccc2c1C[C@H](C(C)(C)O)O2	2356477706	FMKHMNBODOXQLQ-LJQANCHMSA-N	354.402	3.371	30	1	FGEF	
C#Cc1cccc(-c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)c1	586881136	SVOGXXLDEQSQGD-UHFFFAOYSA-N	353.447	3.242	30	1	FGEF	
C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCc3ccc(CO)cc3)C2)cc1	13634625	WIJZYZRLAYMPJI-CTNGQTDRSA-N	364.397	3.176	30	3	FGEF	
CCCOC(=O)c1ccc(C2=C(C)NO/C2=C2/C=CC(OC)=CC2=O)o1	104019327	COHDZYQRRRALBC-AQTBWJFISA-N	357.362	3.036	30	3	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C3=C[C@H](OC)OC3)[C@H]12	2356297577	WJDXSSMUMBFJKH-FCGDIQPGSA-N	374.433	3.002	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1C=C2[C@](C)(CC1)CC[C@H](OC(=O)C(C)=CC)[C@]2(C)O	2356627172	ZCPRNEVHUGEDDK-YHEJVBIMSA-N	362.466	3.481	30	1	FGEF	
CN(CCN1CCCCC1)C(=O)N1CCC(C#N)(c2ccccc2)CC1	40834021	CXGKOSAZNSEUKH-UHFFFAOYSA-N	354.498	3.081	30	1	FGEF	
CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccnc2)C1=O	138223317	FAQZGEMNBWUEGK-LJQANCHMSA-N	357.431	3.121	30	1	FGEF	
CCc1ncnc(-c2ccc(C(F)(F)F)nc2)c1C#Cc1ccc(N)nc1	148587267	GTOSONUHQUALSF-UHFFFAOYSA-N	369.350	3.497	30	1	FGEF	
C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(/C=N/O)cc1C2=O	473159803	XQCMZISJZBIIJG-WSDLNYQXSA-N	363.369	3.400	30	1	FGEF	
C=CCn1cc(CN(C2=CC(=O)c3ccccc3C2=O)c2ccccc2)nn1	299828162	SHAGQHDCGWKQIJ-UHFFFAOYSA-N	370.412	3.434	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(/C=C\N(C)C)[nH]c1=O	587902856	CCKBKNONWQHCPO-KTKRTIGZSA-N	370.836	3.172	30	1	FGEF	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)OC(=N)[C@@H]2C#N)cc2c1OCO2	169688947	LIJBJSDCMCMPAW-BDJLRTHQSA-N	368.389	3.298	30	1	FGEF	
O=C(O)/C(O)=C/C(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3	103279421	NZZZYCMJTVEOBI-MFOYZWKCSA-N	365.341	3.128	30	1	FGEF	
CC(C)(C)OC(=O)N1CC[C@@H](c2[nH]c3c(C(=O)O)cccc3c2C#N)C1	587638625	GJXXXHTVWGZFNM-LLVKDONJSA-N	355.394	3.462	30	1	FGEF	
N#CC[C@]1([C@H]2CCCOC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570614	OPOJNUCCBDIRRM-DHUIEDIVSA-N	365.385	3.433	30	1	FGEF	
CCn1c(=O)c(C)cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc21	1772604403	XPXQVVIBBLAANE-UHFFFAOYSA-N	367.430	3.002	30	1	FGEF	
COc1ccc(/C=C2\COC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1O	1857634971	FYZNHBWUTPYVDM-BGPOSVGRSA-N	368.385	3.181	30	1	FGEF	
CC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@H](OC(C)=O)C[C@@H](O)CC1	2356352419	SUKNUXFMQIGWTH-RDPOXOKHSA-N	374.477	3.456	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OC3CCCC3)nc2)cc1	113236881	FALDGVAXKRHLOI-MRXNPFEDSA-N	363.461	3.265	30	1	FGEF	
CC(C)(C)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1	26153957	FGBLTFWQUGTPLI-UHFFFAOYSA-N	374.495	3.208	30	1	FGEF	
COc1cc(C#Cc2ccc3cc(C(C)(C)O)oc(=O)c3c2)cc(OC)c1	36388915	VZZKGTPCXSUCIT-UHFFFAOYSA-N	364.397	3.437	30	3	FGEF	
Cc1ccccc1-c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065169	RUYNUYGAGLTUBB-FQEVSTJZSA-N	363.461	3.446	30	1	FGEF	
CCN(CC)c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1	82067006	DFZANJKCBFZHLO-CYBMUJFWSA-N	356.430	3.233	30	1	FGEF	
C=C(C)C(=O)O[C@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](OC(C)=O)[C@]3(C)[C@H]1C	238787305	IGPZIXGZYJCKJA-ICXYCQLFSA-N	374.433	3.420	30	1	FGEF	
COc1ccc(/C=C/C(O)=C2\C(=O)Oc3ccccc3C2=O)c(OC)c1	617985329	KUIUQRBKJHLMGH-QPTHCIBCSA-N	352.342	3.331	30	1	FGEF	
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccccc1Cl)[C@@H]([N+](=O)[O-])CO2	473136930	VGKZAZAOXJQAPM-LSDHHAIUSA-N	369.760	3.432	30	1	FGEF	
O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C\c1cccc([N+](=O)[O-])c1	103219933	UHBLEZPPLSIUPH-ZROIWOOFSA-N	370.346	3.395	30	1	FGEF	
C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(F)cc1	100703122	SILVORBYSBDWCA-IGWPVBGESA-N	357.341	3.237	30	1	FGEF	
C[C@@](O)(C#Cc1cccc(Nc2ncnc3[nH]ccc23)c1)c1nccs1	1911581397	VKECQOZEKXSXSF-LJQANCHMSA-N	361.430	3.417	30	1	FGEF	
COc1cc(/C=N/NC2=C3C4=C(CCCC4)S[C@@H]3N=CN2)ccc1O	45322854	JPEUOZWJKGDVJW-HXKDZRJHSA-N	356.451	3.068	30	1	FGEF	
C=CCN(C)c1nc(NCc2ccco2)nc(Oc2ccc(OC)cc2)n1	82067156	LIYXVEADUYYSAE-UHFFFAOYSA-N	367.409	3.500	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]21C	261494608	KTYQBYVMFWLJBV-BWFXHIENSA-N	360.494	3.055	30	1	FGEF	world
COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(-n4cccn4)cc1)[C@@H](C2)C3=O	587431606	KVBUGBKXEUWMNB-PGRDOPGGSA-N	371.396	3.437	30	1	FGEF	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(OCC2=NCCO2)cc1	1772632883	OXXPBJVDGVXRDW-RUDMXATFSA-N	352.346	3.298	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(OC)cc2)c1O	1857551400	HECJLYZLVBYGMV-FXVWLTTGSA-N	354.402	3.482	30	1	FGEF	
COc1ccc(C#C[C@H]2C=C[C@@H](Oc3cc(C)cc(C)c3)[C@@H](CO)O2)cc1	7992612	JIVRVNBERPGICN-MDNUFGMLSA-N	364.441	3.427	30	1	FGEF	
O=C1CCCC2=C1[C@@]1(CCSC1)N=C(Nc1nc3ccccc3o1)N2	64622038	GQQRFIAFNAYWPY-SFHVURJKSA-N	354.435	3.082	30	1	FGEF	
CC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)OC)cc2)cn1	113413956	YKVSIAKDKRILNT-JKSUJKDBSA-N	366.465	3.374	30	1	FGEF	
N#C/N=C(/NCCc1c[nH]cn1)NCCC(c1ccccc1)c1ccccc1	49033369	WMUNXKRFQUPNCI-UHFFFAOYSA-N	372.476	3.191	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C=O	587885019	AFHXDYNSAQKJSS-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
C#CCOc1ccc(CN2CCN(c3ccccc3OC)CC2)cc1OC	198940738	JBPDAINIVIROMA-UHFFFAOYSA-N	366.461	3.038	30	1	FGEF	
C=C1C(=O)C2=C[C@@H]1CCC(=O)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@@H]2O	169337203	SZAHIEIJJDKFRX-FDWIIYPJSA-N	374.477	3.156	30	1	FGEF	
CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@@]2(C)[C@H]1C	2356385124	SMMJMIYMTKDUOP-MOFZMDFASA-N	350.480	3.418	30	1	FGEF	
C[C@@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	101445126	PFBMGLARFXVPTE-RMHZUWNSSA-N	364.323	3.024	30	1	FGEF	
COc1cc(/C(O)=C/C=N/c2ccccc2C(N)=O)cc(OC)c1OC	100087184	KDEKRAZCLXWLQS-CVTXJHAVSA-N	356.378	3.113	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCC(=O)O)c(C(C)=O)c1	587901998	DPHPOMQMTCICOZ-UHFFFAOYSA-N	358.777	3.414	30	1	FGEF	
C=CC[C@H](C(C)=O)[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962704967	ISFIRMFJAWEYTI-VMGRFDJRSA-N	373.346	3.440	30	1	FGEF	
COc1cc2c(c([N+](=O)[O-])c1O)C/C(=C\c1cc(C)c(O)c(C)c1)C2=O	27526563	VUFMOQGDICGRRU-WUXMJOGZSA-N	355.346	3.454	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]12	2356628861	IHTPDLSMQBZELS-JNIAIEOXSA-N	350.455	3.435	30	1	FGEF	
CCCCCC=CCCC=CC(=O)[C@@H]1C[C@@]1(O)[C@H](O)CCCC(=O)O	2356806232	VPTLHKQYGVLNAO-HQRMLTQVSA-N	352.471	3.395	30	1	FGEF	
COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)Nc1ccc(N=[N+]=[N-])cc1)N2C	26376906	AHFHIUFKZLWAFC-BARDWOONSA-N	359.386	3.201	30	1	FGEF	
Cc1c(C#N)nc2ccc(-n3ccc(OCc4ccc(F)cc4)cc3=O)cn12	224384047	PYQMXUZVYLCRAF-UHFFFAOYSA-N	374.375	3.383	30	1	FGEF	
C[C@@H]1CN(C(=O)N=C(N)N)Cc2c(-c3c(F)cccc3F)ccc(F)c21	261121413	JOGVLNOXGLEQHG-SECBINFHSA-N	362.355	3.083	30	1	FGEF	
O=C1CC(C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cccc(F)c3)c2)C1	1772630952	PGCQGWUZKPJYHQ-RTBURBONSA-N	350.349	3.074	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2[C@@H]1OC(=O)C(C)=CC	2356403991	ZQBFSKCNVUUQPQ-MHZKCTCGSA-N	350.455	3.473	30	1	FGEF	
CN(C)CCn1cc(-c2ccc3c(c2)CC/C3=N/O)c(-c2ccncc2)n1	100411236	FRQZXBWIZAWOLU-GFMRDNFCSA-N	361.449	3.298	30	1	FGEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C	2356553492	CGPVZAXPDUNVCK-AKNZSQIESA-N	358.434	3.090	30	1	FGEF	
C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O	138632917	YHRTZMVVXZGKOK-FBRLZHCOSA-N	374.477	3.030	30	1	FGEF	
COc1ccc(-c2c(C#N)n(O)c3cc(C(F)(F)F)ccc3[n+]2=O)cc1	139328659	YQZCIYPULBMQBI-UHFFFAOYSA-N	362.287	3.359	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC2CC2)cc1	587919883	ZQQJIRZVNVRKTR-UHFFFAOYSA-N	361.850	3.189	30	1	FGEF	
Cc1nnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12	587891231	UJNYRVOTBCSSCF-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
COc1ccc(/C(=N/N=C(N)N)c2ccccc2)cc1OC1CCCC1	13535349	VOIYUUXYFJEORY-FCDQGJHFSA-N	352.438	3.042	30	1	FGEF	
C=C(c1cccc(-c2ccccc2)c1)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758422	IMXVNEJUSJQSBB-BJLQDIEVSA-N	351.402	3.130	30	1	FGEF	
C[C@](/C=N/OCCN1CCC[C@H](C(=O)O)C1)(CCC#N)c1ccccc1	1857590710	AVRPIIUOQPKCKE-BFOIHNJSSA-N	357.454	3.047	30	1	FGEF	
COc1cc2c(cc1OC)C1=C(c3ccc(Cl)cc3)C(=O)C(=O)N1CC2	27893945	YOODDHUBTRCXBT-UHFFFAOYSA-N	369.804	3.193	30	1	FGEF	
O=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@H](S)Cc1ccccc1	29545779	FZWRQARVDCPFGW-RTBURBONSA-N	371.502	3.367	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@]2(C)O[C@H]2C1	2356628524	WRQBJZIBMWWKAO-JOMPHRNESA-N	352.471	3.203	30	1	FGEF	
CC(C)N(CC1CC1)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43072491	ULWHQTUGEGHSPA-NNLSSIJJSA-N	365.861	3.226	30	1	FGEF	
CC(=O)O[C@]1(C)/C=C2/C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@@H]2[C@H](CC1)C2(C)C	169645722	XSYOQHXPCXHECP-DHVXKCBOSA-N	374.477	3.156	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C/C(=N\OC5CNC5)CC[C@@]43C)[C@@H]1CCC2=O	40859998	ITHGIJJIVHGJQR-PFVZRDDWSA-N	372.509	3.122	30	1	FGEF	
CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(O)c1	43946785	YUWWGUGLLFJXND-OAHLLOKOSA-N	359.359	3.019	30	1	FGEF	
CCCCCCCNC(=O)Oc1ccc2c(c1)C(=O)N1CCCN=C1N2C	299832101	RMZRMSKMLCFSBA-UHFFFAOYSA-N	372.469	3.397	30	1	FGEF	
COc1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883110	WOUGNMMZVXCISZ-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
COCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889973	IKYXYIYZRXCLIK-UHFFFAOYSA-N	363.244	3.245	30	1	FGEF	
C#CCNCCCCCOc1ccc2nc(C)c(C(=O)OCC)cc2c1	211921165	BQGPBEIPKDAHOF-UHFFFAOYSA-N	354.450	3.492	30	1	FGEF	
CN[C@H](C)C(=O)Nc1cc(-c2cccnc2)cc(C#Cc2ccccc2)n1	1772606604	SLKMQNYWZPFZQO-MRXNPFEDSA-N	356.429	3.090	30	1	FGEF	
Cn1c(=O)[nH]c2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc21	13813197	VLIKCDNWZRYWFS-UHFFFAOYSA-N	359.473	3.173	30	1	FGEF	
CC1=C(/C=C/C(=O)C=C(N2CCOCC2)N2CCOCC2)C(C)(C)CCC1	28707654	HTNLXAMWYWTTEI-VOTSOKGWSA-N	374.525	3.144	30	1	FGEF	
C=C1[C@H]2CC[C@@]3([C@H]1O)[C@@H](C2)[C@@]12CCC[C@@](C)(CN(C=CO)C1)[C@H]2C[C@H]3O	2356710006	FTQRXKFOEBGLHT-YZWRWILZSA-N	359.510	3.222	30	1	FGEF	
CCCCCCCNCCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1	43845733	QQLSFKBGXKCPKV-SFHVURJKSA-N	356.532	3.432	30	1	FGEF	
C[C@](O)(C#Cc1cccc(Nc2ncnc3[nH]ccc23)c1)c1nccs1	1911581395	VKECQOZEKXSXSF-IBGZPJMESA-N	361.430	3.417	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CCC1	95667728	DQDHGWGMBISUHJ-PWRODBHTSA-N	364.420	3.472	30	1	FGEF	
Nc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1N	586908611	CIFGTCAUSNBTEA-FQEVSTJZSA-N	356.470	3.377	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(C#Cc4cncnc4)cc1)[C@@H](C2)C3=O	587437045	WBNUQBPGOIIICK-CVDCTZTESA-N	368.392	3.374	30	1	FGEF	
CC(C)(C(=O)/C=C/c1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1	1772628316	AQHMCGDLCFUDGI-WEVVVXLNSA-N	370.401	3.319	30	1	FGEF	
N#Cc1cc(-n2cc(C(=O)O)nn2)ccc1OCc1ccc(Cl)cc1	1772653998	OAFRXZGLXFXSAS-UHFFFAOYSA-N	354.753	3.070	30	1	FGEF	
CCOc1cc([C@@H](CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC	841431	RYIOVUIVRIACQM-MRXNPFEDSA-N	350.374	3.345	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)OC(C)(C)[C@H](O)C2	2356401836	QEQFJQHKUGWUJK-GOSISDBHSA-N	370.401	3.077	30	1	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(OC(C)C)cc1	103179265	WASXMPGUFWCBAN-ZBJSNUHESA-N	356.422	3.149	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O	2356698534	AFDRTBLITUTAGE-BNDYYXHWSA-N	362.466	3.125	30	1	FGEF	
CCCCCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C	34801803	DGZARDVMPOFZHA-GDBMZVCRSA-N	356.507	3.105	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1O	40847721	ZWWROLFBGFHLTP-SJORKVTESA-N	356.809	3.215	30	1	FGEF	
COc1cc2c3c(c1)O[C@](C)([C@@H](C#N)c1nc4ccccc4[nH]1)[C@@H](C2)C3=O	587437172	FDEQCBNRMFBGAL-RXSFTSLZSA-N	359.385	3.385	30	1	FGEF	
C[C@H](N)/C(O)=N/c1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12	13672441	UIAOKSZMJZKWSO-QMMMGPOBSA-N	356.773	3.126	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1	14946181	RAOQCDVBADRLDK-AUEPDCJTSA-N	362.368	3.409	30	1	FGEF	
COc1ccc(-c2cc3c(OC)cc(OC)cc3n(CC#N)c2=O)cc1	26575071	FLSXZIXQFOPKOC-UHFFFAOYSA-N	350.374	3.218	30	1	FGEF	
CC(=O)O[C@@H](CCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2)C(C)(C)O	26657954	CRWKMSGLHLLWBR-SFHVURJKSA-N	372.461	3.435	30	1	FGEF	
CCOC(=O)C1=C[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1	49808285	GAMZEPMAVDMLFK-HNNXBMFYSA-N	355.434	3.472	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)Cc1ccncc1	95896136	JEZYHEBRQWUWRW-QNWVGRARSA-N	373.456	3.070	30	1	FGEF	
COc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1	587875360	SREPJXNDBUNANV-UHFFFAOYSA-N	363.244	3.302	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CC(C(=O)O)C(=O)O	587901511	GGQFEXCBXCEYOW-UHFFFAOYSA-N	358.777	3.076	30	1	FGEF	
C[C@](O)(C(=O)Nc1ccc(/C(=N\O)c2ccccc2)cc1)C(F)(F)F	27851043	AKGFRDSBOYVRFR-VOMLJKFNSA-N	352.312	3.165	30	1	FGEF	
C=C(C)C1=C(OC)C(=O)C2=C(CC[C@@]3(OC)C(C)(C)CCC(=O)[C@]23C)C1=O	2356781625	IZLUYJAJUKKZHI-FGZHOGPDSA-N	372.461	3.486	30	1	FGEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1	36216674	MRMGHZXOIGVEQW-BSYVCWPDSA-N	352.482	3.261	30	1	FGEF	
CCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O	49881426	NMFRBBAZKUTNDW-UHFFFAOYSA-O	363.288	3.306	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2cccc(C)c2)[C@@H]1C#N	95667124	PEHHSCGCAUSKJB-HBMCJLEFSA-N	363.461	3.434	30	1	FGEF	
CN(C)C(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68573711	XVAKBWPSNQBMFA-BYPYZUCNSA-N	357.119	3.110	30	1	FGEF	biogenic
COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)N(C)C)cc2)c(OC)c1	13827239	DWBUFRSHMGMQPW-DHZHZOJOSA-N	369.417	3.310	30	1	FGEF	
CO[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@H]1C(C)=O	152835559	KPWAREUOOKDAJN-UNNSTRIXSA-N	358.478	3.095	30	1	FGEF	
C[C@H](CN=C1NN=C(c2ccc3nc(O)[nH]c3c2)CS1)c1ccccc1	1857652348	DOBVFVMGKWFAHN-GFCCVEGCSA-N	365.462	3.469	30	1	FGEF	
Cc1ccc(-c2ccc(-c3ccc(F)cc3)n2CC(=O)N=C(N)N)cc1	29039939	OZPMAMBPDMUQFW-UHFFFAOYSA-N	350.397	3.070	30	1	FGEF	
COC(=O)[C@@H]1[C@@H](OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@@H]1N2C	26376902	AHFHIUFKZLWAFC-QPSCCSFWSA-N	359.386	3.201	30	1	FGEF	
O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1	29545776	FZWRQARVDCPFGW-OALUTQOASA-N	371.502	3.367	30	1	FGEF	
CO[C@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)C	36107924	PBSONSFVCGCTGW-CZDPXXSUSA-N	360.498	3.213	30	1	FGEF	
CC1(C)C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)c2ccccc21	38331037	YQKCBBAKLRUUAI-UHFFFAOYSA-N	368.414	3.029	30	1	FGEF	
C=CCOc1ccccc1CNCCCNC(=O)[C@H]1CC(C)(C)NC1(C)C	40466948	BZLPQOVSYSSJPA-GOSISDBHSA-N	373.541	3.014	30	1	FGEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1	95873556	DIZBDIPONFSNKR-WXFUMESZSA-N	366.549	3.329	30	1	FGEF	
COc1ccc(N=C2SCC(c3ccc(C)cc3)=NN2CCO)cc1	263591785	RQPBYKZNFKWZQS-UHFFFAOYSA-N	355.463	3.437	30	3	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@@H]3[C@](C)(COC=O)CCC[C@@]23C)C1=O	85995652	WUSXICAXGZEJEJ-GQWLDOHISA-N	356.418	3.379	30	1	FGEF	biogenic
C=C1C(=O)OC[C@H]1CCOC(=O)Nc1ccc(C(=O)OCCCC)cc1	299863119	KRSUXOPBRJANON-OAHLLOKOSA-N	361.394	3.311	30	1	FGEF	
C=CCSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N1	299858807	UKJJLZCOCZIGDB-HNNXBMFYSA-N	361.423	3.351	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2[nH]c(O)cc12	587888447	HURQUBKDFWDIDI-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
Nc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)[nH]nc12	587890515	KLEOOYHDIBHEMY-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
CCCCCCc1cn(C[C@H]2CC3=C(O2)c2ccccc2C(=O)C3=O)nn1	1772653204	ADVBYVIGGIGVIF-OAHLLOKOSA-N	365.433	3.367	30	1	FGEF	
O=CCCCCC=CC[C@@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)O	2356284608	LVLQYGYNBVIONY-RTBURBONSA-N	350.455	3.337	30	1	FGEF	
CCOC(=O)[C@@H](C#N)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387617	VJKFKHNCRRYFAK-IIBYNOLFSA-N	364.401	3.141	30	1	FGEF	
CC[C@@H](C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)C)[C@H](CC=C(C)C)C1=O	1642676572	NSXFYBTVDGTYNT-XGANBSLISA-N	362.466	3.481	30	1	FGEF	
N#CC(CCCN1CCC(C(N)=O)CC1)(c1ccccc1)c1ccccc1	13674281	BLVFFGKFTYGZAD-UHFFFAOYSA-N	361.489	3.474	30	1	FGEF	
C[C@@](/C=N/OCCN1CCC[C@H](C(=O)O)C1)(CCC#N)c1ccccc1	1857590713	AVRPIIUOQPKCKE-WXQWZXTJSA-N	357.454	3.047	30	1	FGEF	
Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21	1857650884	FXMSIIWIRRECIQ-UHFFFAOYSA-N	371.396	3.339	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CCC(C)=CCC=C(C)[C@@H](O)C1	253975461	NULPWFRFJXKLME-XODKDNOYSA-N	366.498	3.051	30	1	FGEF	
CC1=CC(=O)[C@@H]2[C@](C)(C(=O)O)CCC[C@]23C(=O)O[C@@H](c2ccoc2)C[C@H]13	2356615145	WPQYOHWTYUVAGM-JTOXWUSOSA-N	358.390	3.290	30	1	FGEF	
C=C(CCOc1c(OC)ccc2ccc(=O)oc12)CC[C@@H](O)C(C)(C)O	13481652	NFENMUMDLAIHAN-MRXNPFEDSA-N	362.422	3.039	30	1	FGEF	biogenic
CC(C)CC(C)(C)CNC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064678	NLWIMPVOQJZJGM-KRWDZBQOSA-N	364.534	3.337	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C(N)=O)cc1Cl	587900049	GQGNQATVHDXLQC-UHFFFAOYSA-N	365.172	3.409	30	1	FGEF	
Cc1cnc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881742	ZEJBSIPFHWLVCX-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
N#Cc1nc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2nc1C#N	587195074	BNSUYBDKVFMERV-UHFFFAOYSA-N	365.400	3.303	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CNC2	587884475	LXJXABDQNAHUHC-UHFFFAOYSA-N	359.256	3.307	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccc(Cl)cc1Cl)C2	13474704	ZDKBVPUVPXHFJQ-KLRIFPEDSA-N	362.264	3.404	30	1	FGEF	
CCOC(=O)[C@@]1(O)C[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)O1	49803020	YIOKZAQMXFNBDA-VBKZILBWSA-N	362.397	3.225	30	1	FGEF	
C=CCC[C@H](CCCCC)OC(=O)/C=C/[C@@H](O)[C@H](O)C[C@@H](O)CC=C	95569538	PBHMXJVEZSAGND-QXAASWJWSA-N	354.487	3.050	30	3	FGEF	
C=C[C@]1(C)C[C@@H](OC(=O)/C=C(\C)CC)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C(=O)O	523041428	BTMQCZIWDOXBJF-DFIFCDIZSA-N	374.433	3.205	30	1	FGEF	biogenic
N#CC[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587571236	PSNGDPPMAXGEBP-RXVVDRJESA-N	365.385	3.433	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)[C@H]2CCCNC2)nc1	587908455	WMBBAZUSVOABBA-INIZCTEOSA-N	369.852	3.082	30	1	FGEF	
C/C(CC(=O)Nc1nnc(-c2ccc(O)cc2)s1)=N\c1ccccn1	103192466	HQBXYMYVNPWTBK-YBFXNURJSA-N	353.407	3.427	30	1	FGEF	
O=C1C(Nc2cccc(Br)c2)=C(Cl)C(=O)c2[nH]ncc21	28604242	ZHEBDDJFTMKUSE-UHFFFAOYSA-N	352.575	3.114	30	1	FGEF	
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)O)C(=O)O	2356549487	DALKZRGHPUNZEX-LFGUQSLTSA-N	350.455	3.269	30	1	FGEF	
C[C@@H]1C[C@H]2O[C@@H]2CCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	14685013	ZGZOBNGYHLFQFW-DFKRKDTASA-N	368.813	3.140	30	1	FGEF	biogenic
CC(C)N(CCCF)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43067587	XMUIAXAWPMRGSZ-JPDJOPTESA-N	371.840	3.176	30	1	FGEF	
COC(=O)c1[nH]nc(Br)c1C#Cc1cc(Cl)ccc1OC	587912009	BXEGVQCTEIPBCL-UHFFFAOYSA-N	369.602	3.021	30	1	FGEF	
CCn1c(O)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1=O	587909078	PNFGODAIMYFGBF-UHFFFAOYSA-N	354.793	3.184	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(F)c2c(=O)cc(C(=O)O)[nH]c12	587917438	JAOWMGCCZTVGAZ-UHFFFAOYSA-N	371.751	3.427	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(Cl)c(Cl)cnc3[nH]2)C1=O	587039050	OVNGVNZIXOGUAM-ZETCQYMHSA-N	357.222	3.057	30	1	FGEF	
CCN1C(=O)N(CC)[C@@H]2N=C(SC)N(/N=C/C=C/c3ccccc3)[C@@H]21	1857642160	UYHXFSZAJFDGQE-FRWZVQLKSA-N	357.483	3.150	30	1	FGEF	
N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)C3CC3)on2)c1	61908939	KSGOZMKLUNWCKQ-QGZVFWFLSA-N	364.405	3.262	30	3	FGEF	
CC=C(C)C(=O)O[C@@H]1[C@H](C(C)(C)O)CC[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@H]12	2356625596	RWOFDISHDBCLMX-BOMIMWLXSA-N	352.471	3.141	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)Cc2occ(C)c2C[C@@H]2[C@@](C)(O)C=CC(=O)[C@]21C	2356793365	KKMZDNFSQNJZNI-YJMBLLCNSA-N	372.461	3.467	30	1	FGEF	
N#C[C@@H](C(N)=O)[C@H](S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	36901615	ZTUMRSFHUOBXAC-WPRPVWTQSA-N	357.279	3.017	30	1	FGEF	in-vitro
NC(=S)N/N=C(/c1ccccc1)c1cccc([C@@H](O)c2ccccc2)c1	145535154	FJWDUFMZXRQPDL-ZNCVUUBVSA-N	361.470	3.354	30	1	FGEF	
CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@H]2[C@@]1(C)C(=O)/C=C/O	238782214	YRYPVWAJOMXOHH-MUZFXOJPSA-N	366.498	3.043	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(OC(C)=O)c(OC)cc1C=O	587900082	HCRPFBALNPWALQ-UHFFFAOYSA-N	358.777	3.495	30	1	FGEF	
N#Cc1cc2nc(-c3c[nH]c(=N)nc3-c3ccccc3Cl)[nH]c2cc1C#N	587061806	ZJSWLQLSFMEQSV-UHFFFAOYSA-N	371.791	3.496	30	1	FGEF	
COc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccc(F)cc2F)cc1	7992592	JSKNNMKBTDEFDE-BFBWUXKPSA-N	372.367	3.088	30	1	FGEF	
Cc1ccc(/C(=N/O)NC[C@H]2CCCO2)c(OCc2ccccc2C)n1	72183438	CPAYQWJCYLXCML-QGZVFWFLSA-N	355.438	3.182	30	1	FGEF	
C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@@]2(OC)C[C@H]1O	85954197	MIFKVSCIPCYASV-WUKXRDTASA-N	374.433	3.118	30	1	FGEF	biogenic
N=C(NOC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc2nonc2c1	653692099	FHOGEGNXAKMJTM-UHFFFAOYSA-N	365.271	3.320	30	1	FGEF	
CCOC(=O)[C@@H](C#N)[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387615	VJKFKHNCRRYFAK-IERDGZPVSA-N	364.401	3.141	30	1	FGEF	
COc1ccc([C@]2(C#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1	962561587	DIFAVUBGWKCNFQ-LHSJRXKWSA-N	352.434	3.356	30	1	FGEF	
COc1c(OCC=C(C)C[C@H](O)[C@@H]2OC2(C)C)ccc2ccc(=O)oc12	2356462095	FZOMPLAKFHKKTO-LIRRHRJNSA-N	360.406	3.055	30	1	FGEF	
C=C1CC[C@H](O)C(C)(C)[C@H]1CC=C(CC(=O)c1cc(O)ccc1O)C(=O)O	2356849882	PNCGUZLTHFCOFM-LPHOPBHVSA-N	374.433	3.425	30	1	FGEF	
CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC	72120618	YKOJCIKYDZHWDT-UDMPHVCXSA-N	356.470	3.063	30	1	FGEF	
CCCCCCCCS(=O)(=O)[C@](C)(Cc1ccccc1)C(=O)NO	34801923	UZMHOPNYRMEVNJ-GOSISDBHSA-N	355.500	3.269	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1	95896273	JANMIEHCIPDHLD-BHDDXSALSA-N	374.415	3.080	30	1	FGEF	
Cc1sc2c(c1C)CCN[C@@]21C=CC(=O)c2nc(C(F)(F)F)[nH]c21	963005121	DAUXOLYXQJGJIX-OAHLLOKOSA-N	353.369	3.249	30	1	FGEF	
CC(C)(C)CCN[C@H]1C(=O)C(=O)/C1=C\c1ccc(Br)cc1	102224203	DLHUPHOMJLNNEB-QLKUMGTLSA-N	350.256	3.379	30	1	FGEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cncnc2)no1)NO	28701802	GPRZVUFXKFTUAD-CQSZACIVSA-N	359.430	3.256	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)CC(C)C)[C@@H]12	2356634552	HOMFYBWUHHTUFJ-GEAQGZNASA-N	350.455	3.171	30	1	FGEF	
C/C(=C/CO[C@H]1CC[C@]2(C)CC(=O)C(C(C)C)=C[C@H]2[C@]1(C)O)C(=O)O	238778281	NWUAXPIRTNQKJH-KQSOIWLMSA-N	350.455	3.125	30	1	FGEF	
COc1ccc([C@@](C#N)(CCCN2CCC(O)CC2)C(C)C)cc1OC	299840502	XNOPHJDIEUKWCW-OAQYLSRUSA-N	360.498	3.358	30	1	FGEF	
CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(-c2ccc(F)cc2F)cc1	653780480	MSJHBBDFDXSRLC-INIZCTEOSA-N	362.376	3.341	30	1	FGEF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1	586939425	OMUJVZZIHJIKSE-LBPRGKRZSA-N	354.435	3.178	30	1	FGEF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(C#N)cc4[nH]3)cc12	587036952	BSCGEAKLBWVPCY-SNVBAGLBSA-N	364.434	3.182	30	1	FGEF	
N#CCc1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878644	NTAVVPMLCQNGTC-UHFFFAOYSA-N	372.255	3.352	30	1	FGEF	
C#CCNC(=O)[C@@H]1Cc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O	586994927	BOTCVLSBMZRODL-MRXNPFEDSA-N	352.393	3.144	30	1	FGEF	
O=C1C=C/C(=C/c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)CC1=O	169700638	AUYJWAVQIMDMFO-SQFISAMPSA-N	356.381	3.314	30	1	FGEF	
CCS(=O)(=O)Nc1ccc(NC(=O)c2ccc(C#N)cc2)cc1Cl	1857581798	MQMQXZIYRTYWKM-UHFFFAOYSA-N	363.826	3.226	30	1	FGEF	
C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@@]21C	2356397930	KLHULEAAWYWJOL-RWWHDUHWSA-N	374.477	3.335	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356399661	DBSZDVZLFLCIOQ-KURKYZTESA-N	374.433	3.192	30	1	FGEF	
COCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1	113411589	WXRPINSLPQVIRZ-QGZVFWFLSA-N	351.446	3.179	30	1	FGEF	
N#Cc1ccc([C@H](c2ccc(O)c(Br)c2)n2cncn2)cc1	40934002	FCWRPKMHVLOWPB-MRXNPFEDSA-N	355.195	3.256	30	1	FGEF	
O=C(N1CCC(F)CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1	96273031	FLOPCMQLMGWNCD-UHFFFAOYSA-N	369.465	3.455	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(CC2CC2)c1	587885922	WZTZOMZIDGWXRI-UHFFFAOYSA-N	362.260	3.310	30	1	FGEF	
C#CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587347112	SVWQFTICDFWOAI-FQEVSTJZSA-N	365.404	3.358	30	1	FGEF	
C=CCN1c2cc(OC)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F	14943939	FVVHENWIXWYFLI-KRWDZBQOSA-N	350.340	3.354	30	1	FGEF	
CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Cl)ccc32)/Nc2ccccc2/1	100374833	NSDLUPDBSTZGKI-HPBPSMLHSA-N	353.765	3.396	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)C=Cc1ccccc1)C[C@@H](O)C(C)(C)O2	2356558361	XCGFMISMLHKMLS-GOSISDBHSA-N	354.402	3.371	30	1	FGEF	
CC1(C)Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(O)c2[C@H]2O[C@H]21	13311951	VTCPKAZOZJPWSB-RTBURBONSA-N	352.342	3.482	30	1	FGEF	biogenic
CC(C)CCn1ccc(N2CCN(Cc3ccccc3)CC2)c(C#N)c1=O	299819789	BUGHISOIHFLLOQ-UHFFFAOYSA-N	364.493	3.088	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(N)c1N	587877186	XUFCIUJDLIFHFX-UHFFFAOYSA-N	362.260	3.177	30	1	FGEF	
CCOC(=O)OC[C@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1OC(=O)OCC	13783111	LMEOATCLLZCZND-FGTMMUONSA-N	374.389	3.077	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1C[C@H](O)C(C)(C)O2	15216753	ADDYUMDOZWCORX-BBVFFXRHSA-N	354.402	3.371	30	1	FGEF	
O=C(Cc1nccc2c1[nH]c1ccccc12)O[C@@H]1C#CCSCC#CC=C1	254140854	BZCUPYKJHDGJMZ-INIZCTEOSA-N	372.449	3.480	30	1	FGEF	
C=CC[C@@H]1OC(=O)[C@](C)([C@@H]2C[C@@H](CCc3ccccc3)OC(C)(C)O2)[C@H]1O	2356662302	KNVDJDOAMHEZMG-NOYKIMNZSA-N	374.477	3.398	30	1	FGEF	
Cc1cc(C)c(C#N)c(SCC(=O)NCc2cc(F)c(F)cc2F)n1	96934902	XKXTZCBSMQDUMQ-UHFFFAOYSA-N	365.380	3.396	30	1	FGEF	
Cc1cn(CCn2cnc(-c3ccncc3)c2-c2ccc(C#N)cc2)nn1	299862760	NWEAKLPLOYEEQP-UHFFFAOYSA-N	355.405	3.084	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(-c3ccc(CC(=O)O)c(N)c3)nc2c1	587249371	JXARFCIBXQGSTM-UHFFFAOYSA-N	371.194	3.073	30	1	FGEF	
COc1ccc(CCN2C=CC(=O)[C@H](Cc3ccccc3)C2=O)cc1OC	957728365	KWLMYFLEORVIOS-SFHVURJKSA-N	365.429	3.030	30	1	FGEF	
CCCCS(=O)(=O)N1CCC2=CC(=O)CC[C@]2(Cc2ccccc2)C1	28953609	VSSAIEVFHHBITB-FQEVSTJZSA-N	361.507	3.340	30	1	FGEF	
CN(C)CCNc1nc(N/N=C/c2ccc(F)cc2)nc2ccccc12	84709065	ZALCMFNTVWGTJA-LPYMAVHISA-N	352.417	3.188	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C)C(=O)O)c(C=O)c1	587902190	NLKUNUCEJSYSJQ-LBPRGKRZSA-N	358.777	3.413	30	1	FGEF	
Cc1cc(N)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878231	SEPGMMNFJQWBKH-UHFFFAOYSA-N	362.260	3.177	30	1	FGEF	
O=CC(C=O)c1ccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)cc1[N+](=O)[O-]	587262097	OENHAAKQCCHPGV-UHFFFAOYSA-N	363.251	3.037	30	1	FGEF	
Cc1ccc(-c2nc3c(Cc4ccccc4C)c(N)nn3c(N)c2C#N)o1	958003369	CRFGPINYBBMZJL-UHFFFAOYSA-N	358.405	3.233	30	1	FGEF	
CO[C@]12CCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C	26936544	QJSUFVDBYKKKFH-BOHBIOBRSA-N	360.498	3.213	30	1	FGEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3cccnc3)[C@@H]2CC1	141168635	BEQNYRVQFZJHSB-CBNWJLHGSA-N	356.466	3.007	30	1	FGEF	
C=C1/C=C(\C)[C@@H](CC)OC(=O)[C@@H](C)C(=O)[C@](O)(CO)C/C(C)=C/[C@H](C)C1	238759454	MRDSIEAKMVLPRW-XRZUTQCFSA-N	364.482	3.116	30	1	FGEF	
CC(=O)OCCCn1c(/C=C/c2ccc(C#N)cc2)nc2ccccc2c1=O	653914351	FNOJBBLQLQHMPD-VAWYXSNFSA-N	373.412	3.392	30	1	FGEF	
COc1cc(OC)cc([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587427678	KMVFIYRLNTUTKI-DYESRHJHSA-N	365.385	3.269	30	1	FGEF	
C=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C	220428514	RGZGFKVPICSNGD-UHFFFAOYSA-N	369.343	3.480	30	1	FGEF	
Cc1cc(=O)c(O)c([C@H](O)c2ccc(C#Cc3ccc(F)cc3)cc2)o1	1857764857	WHJYRPNUVQWOIG-LJQANCHMSA-N	350.345	3.274	30	1	FGEF	
CC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O	2356417116	QZZDIOJZZDJVKI-QXJPOEFYSA-N	372.505	3.077	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	118915224	KQYLOJBPZSTTRA-UYSLKZSCSA-N	360.494	3.199	30	1	FGEF	world
COC1=C/C(=C2\Nc3ccccc3N\C2=C2/C=CC(=O)C(OC)=C2)C=CC1=O	104023148	PQXMVQLLQPYWQD-VOKWCDJLSA-N	374.396	3.371	30	3	FGEF	
CCCNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(C#N)cc1	36389103	MJQFRCCPZHOXTN-SFHVURJKSA-N	369.852	3.079	30	3	FGEF	
CC#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(CCC2)CO3)c1	220718252	KFPPUCOTYZKISY-JOCHJYFZSA-N	359.429	3.223	30	1	FGEF	
Cc1cc(-c2ccccc2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)NCC#N	82065059	NAKAYFHDTOCSJS-FQEVSTJZSA-N	363.461	3.446	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)C[C@H](OC(=O)[C@H](C)CC)[C@H]12	238733573	DKTRFHNKYAUGAY-XYEFXGJJSA-N	362.422	3.183	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cncc(C2(O)CCOCC2)c1C	587908314	QDLLQPMMKWBFDM-UHFFFAOYSA-N	357.837	3.450	30	1	FGEF	
C=C(Cn1cnc(-c2cc(OC)cc(C(F)(F)F)c2)n1)C(=O)OCC	220428249	NRPPGDFFXCTIKK-UHFFFAOYSA-N	355.316	3.092	30	1	FGEF	
O=C(C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-])Nc1ccccc1	13833662	BRUPSIPPSGHRGR-XJKSGUPXSA-N	359.769	3.050	30	1	FGEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](OCc2ccccc2)[C@@H]1O	29135528	RFAXVFOZRRTRTE-SFTDATJTSA-N	364.397	3.075	30	1	FGEF	
COCCN(/C(=N\O)c1ccc(C)nc1OCc1ccccc1)C(C)C	72182001	CAKHURRRQHLAFJ-QOCHGBHMSA-N	357.454	3.462	30	1	FGEF	
COc1cccc(OC)c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	84602820	CZPIUEYCMHVSFG-VQHVLOKHSA-N	358.306	3.416	30	1	FGEF	
COC(=O)C[C@@]1(C)CC[C@]2(O1)C(CO)=CC(=O)[C@@H]1C(C)(C)CCC[C@]12C	238771084	JTWXGYVXGUKABZ-WLRLJWMZSA-N	364.482	3.191	30	1	FGEF	
C=CC[C@]12CC(OC)=C[C@@H](OC)[C@]1(O)O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	238732048	YQDLGYYODFNCTJ-ZTHJXWBPSA-N	374.433	3.323	30	1	FGEF	
C/N=C1\S/C(=C\c2cnn(-c3ccccc3C(F)(F)F)c2)C(=O)N1C	473154729	KYFWXSAQLMWVNU-AQMYXILPSA-N	366.368	3.423	30	1	FGEF	
CC(=O)c1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881148	HGGBOFXPUGLULU-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCN(C)CC2)cc1	587906054	QDJIECZSGPFZDP-UHFFFAOYSA-N	368.864	3.136	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]c(O)cc2n1	587889434	KIEUUCPPNNZNBI-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
C#Cc1ccccc1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962640300	OBCZXWUKIWHMFJ-OFNKIYASSA-N	356.425	3.404	30	1	FGEF	
N/C(=N/[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1I	261091789	DQLPGROTTLXECV-OUJBWJOFSA-N	355.223	3.206	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)N[C@@H](OC)C1=O	2356416144	JVFJHVFWVWUXMH-VQGDFJKDSA-N	359.466	3.291	30	1	FGEF	
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C/CCCC(=O)O	100289983	YRTJDWROBKPZNV-OGSMTHHHSA-N	350.455	3.459	30	1	FGEF	in-vivo
O=C1C(Nc2ccc(OC(F)(F)F)cc2)=C(Cl)C(=O)c2ncncc21	103275863	BXBYNJAYPSRORU-UHFFFAOYSA-N	369.686	3.317	30	1	FGEF	
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@@H]21	2356549081	QKXORDKWURSOJS-KYHREEPGSA-N	364.482	3.167	30	1	FGEF	
CNC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1	36184978	ZUXJNGHRDCXWNM-CYBMUJFWSA-N	359.451	3.392	30	1	FGEF	
Cc1cccc(-c2ccccc2/C=N/NCCN2CCC[C@@H](C(=O)O)C2)c1	95595378	PSONTHAUEJQAGA-FBTHGLLTSA-N	365.477	3.382	30	1	FGEF	
COc1cc2c3c(c1)O[C@@]1(CC(C)(C)CC(=O)/C1=C/N(C)C)[C@@H](C2)C3=O	587427158	CDTBMAUCTFQKJT-FYDRIOETSA-N	355.434	3.016	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(n1)CCCN2	587889621	PRCNLVCWUIKRHY-UHFFFAOYSA-N	374.271	3.457	30	1	FGEF	
COc1cccc(-c2c(C#N)c(N)nc(SCc3ncc[nH]3)c2C#N)c1	13580868	MDNFSVVHVIXDDI-UHFFFAOYSA-N	362.418	3.098	30	1	FGEF	
C[C@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3nsnc23)c1O	169727144	QWOWUIZCPMFZLA-IAGOWNOFSA-N	354.391	3.019	30	1	FGEF	
C=CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1	1857578017	VRZYRAWFKOJNAC-UHFFFAOYSA-N	350.378	3.262	30	1	FGEF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](S)c1ccccc1)C(=O)O	29488635	PZZIXZZTBLTDAE-FHLIZLRMSA-N	357.475	3.496	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12)C=C3C	2356447676	AFBZZDSPQOILGX-UONLAYADSA-N	374.433	3.000	30	1	FGEF	
C=CCOc1ccccc1CNCCCNC(=O)[C@@H]1CC(C)(C)NC1(C)C	40466949	BZLPQOVSYSSJPA-SFHVURJKSA-N	373.541	3.014	30	1	FGEF	
CCCCCCCCc1cccc(NC(=O)[C@@H](N)CCP(=O)(O)O)c1	96904210	FMLHSOGKNHADEE-KRWDZBQOSA-N	370.430	3.423	30	1	FGEF	
C=CCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCCC1	95583349	CKZVFSLUIMWYHN-MRXNPFEDSA-N	363.465	3.310	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(CC(=O)O)c1F	587916796	VAFBJEQWQOVBDL-UHFFFAOYSA-N	363.728	3.423	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(CC(=O)OCc3ccccc3)nc2c1	587780962	AKQXBVRYKLBEGD-UHFFFAOYSA-N	370.206	3.483	30	1	FGEF	
C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(C)C)[C@@H]2O[C@H]2C2=C[C@H]1OC2=O	2356333518	SNGMXRAYMWQRSS-ADRLOPMBSA-N	372.417	3.173	30	1	FGEF	
CCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C)C(=O)O	64633560	SSJYDRPLVGCYIN-MRXNPFEDSA-N	356.507	3.393	30	1	FGEF	in-vitro
C=C(C)Cn1c2ccc(NC(=O)NCc3ccccc3)cc2c(=O)n1C	61903030	PWJDLZDNHNIRND-UHFFFAOYSA-N	350.422	3.238	30	3	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc(Cl)c2)[C@@H]1O	40847247	NCSBMDAOMUEETK-SJORKVTESA-N	356.809	3.215	30	1	FGEF	
CCN(C(=O)c1cnc(-c2ccc(C#N)cc2C)cn1)c1ccc(OC)nc1	49071861	ZKKNPTBHTDGIHV-UHFFFAOYSA-N	373.416	3.394	30	1	FGEF	
NC(=S)N/N=C(\COc1ccccc1)c1ccc(Br)cc1	473114422	NPRPUQFQUVGHRP-NBVRZTHBSA-N	364.268	3.065	30	1	FGEF	
C[C@@H]1Cc2c(O)c3c(c(O)c2O1)[C@]1(C)CCC(=O)C(C)(C)C1=C(O)C3=O	85976646	GWRKJHSVPDIUPU-SQFXPLBJSA-N	358.390	3.076	30	1	FGEF	biogenic
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2nccn2C)N1	587757367	UYYXGJFCGPHUJR-QFYYESIMSA-N	363.234	3.013	30	1	FGEF	
CS(=O)(=O)Nc1ccccc1Cc1nc2cc(C#N)cc(Cl)c2[nH]1	586949965	JVFCIRXJQKOWDE-UHFFFAOYSA-N	360.826	3.050	30	1	FGEF	
CCCN1[C@H](C)Cc2ccccc2[C@]12c1ccccc1OC(=O)[C@@H]2[N+](=O)[O-]	963244263	VQHILSSAEASAOC-XWRIVVANSA-N	366.417	3.151	30	1	FGEF	
CCOc1ccc(C2(C#N)CCN(CC(=O)O)CC2)cc1OC1CCCC1	13588529	YZLFGYYEKYKPMG-UHFFFAOYSA-N	372.465	3.348	30	1	FGEF	
CN1C(=O)C[C@@]2(C=CC(=O)C=C2OC(=O)c2ccccc2)c2ccccc21	13828762	QETHCCRVCOOZMY-QFIPXVFZSA-N	359.381	3.171	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCC3(C)CC3)nc2)cc1	169706382	JVMVLBMKEQXVEK-MRXNPFEDSA-N	363.461	3.122	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@@H](OC(=O)/C(C)=C\C)C[C@@](C)(O)[C@]3(C)C[C@H]12	238782058	LLIQAQNZCRSYEJ-VARCKHSDSA-N	360.450	3.089	30	1	FGEF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CC1	473100623	IQGDGZXLNYMLGJ-UHFFFAOYSA-N	354.406	3.387	30	1	FGEF	
Nc1c[nH]c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587888750	PZWLEMNDXPOGGK-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
CCOCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1	202394167	XJNMBQYPXDEANE-UHFFFAOYSA-N	366.373	3.321	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@@H]4[C@H](C(=O)C=C(C)[C@@H]42)[C@H](C)CO[C@@]31C	2356675813	GLBPZQWCAQTCDO-BZLLESMPSA-N	374.477	3.228	30	1	FGEF	
C=C(COC(=O)C(C)(C)C)[C@H]1O[C@H]1c1c(OC)ccc2ccc(=O)oc12	2356727087	GNFLJKYGOXGALQ-AEFFLSMTSA-N	358.390	3.387	30	1	FGEF	
CCN(C)c1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(C#N)cc2)n1	82159551	JFHMXSINEJMZRZ-UHFFFAOYSA-N	351.454	3.199	30	1	FGEF	
COc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587893988	NQPPAQFMGHGHHU-UHFFFAOYSA-N	367.207	3.247	30	1	FGEF	
N#Cc1nc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2nc1C#N	587145271	KDHXOMHJCRIFRW-UHFFFAOYSA-N	354.348	3.493	30	1	FGEF	
CCOC(CCN1C=CC(=O)[C@@H](Cc2ccc(Cl)cc2)C1=O)OCC	957605544	BNQQKHQOYWHSDF-MRXNPFEDSA-N	365.857	3.213	30	1	FGEF	
O=C(Nc1ccc(Br)cc1)C1=C(O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	101270728	HRHOINWQZBZCDH-GAQJKIJGSA-N	360.207	3.221	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2C2=CCCCC2)[C@@H]1C#N	95871981	SRUURPAUCPLPPL-XUVXKRRUSA-N	353.466	3.416	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc2occ(-c3ccc(OC)cc3)c(=O)c2c1O	43021054	KHRIMNSVBOMHSN-MRXNPFEDSA-N	368.385	3.359	30	1	FGEF	biogenic
C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3[C@]2(C)CCC[C@@]3(C)COC=O)C1=O	85995654	WUSXICAXGZEJEJ-NQERJWCQSA-N	356.418	3.379	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1cc(NS(C)(=O)=O)ccc1F	587916657	QREJUYHWQCFSRX-UHFFFAOYSA-N	353.802	3.259	30	1	FGEF	
CCC(C)=CC(=O)O[C@H]1[C@H]2CC(=O)C[C@H](C)[C@@]2(C)C[C@@H]([C@]2(C)CO2)[C@H]1O	2356375235	WQPOYRBZCATNLX-LLWJVIMKSA-N	364.482	3.046	30	1	FGEF	
CCCNC(=O)c1cc([C@H]2CCCCN2C(=O)c2ccc(C#N)cc2)on1	61896992	DPBDAABALZXMMK-QGZVFWFLSA-N	366.421	3.053	30	3	FGEF	
N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CC1	95896235	PTIQMDSIRHZSKU-SLFFLAALSA-N	350.393	3.082	30	1	FGEF	
N#Cc1c(-c2cccs2)nc2c(Cc3cccs3)c(N)nn2c1N	958029583	SYCWDVQRFWBNEN-UHFFFAOYSA-N	352.448	3.146	30	1	FGEF	
CC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	2356352418	SUKNUXFMQIGWTH-RBAQFSTRSA-N	374.477	3.456	30	1	FGEF	
O=CCCCCC=CC[C@H](O)C=CC=CC=C[C@H](O)CCCC(=O)O	2356284606	LVLQYGYNBVIONY-OALUTQOASA-N	350.455	3.337	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C3=C[C@@H](OC)OC3)[C@H]12	2356297580	WJDXSSMUMBFJKH-YDZRNGNQSA-N	374.433	3.002	30	1	FGEF	
Sc1nnc(-c2cnccn2)n1/N=C/c1ccc(Cl)cc1Cl	103226611	VZKOQBPCDCBJBH-NGYBGAFCSA-N	351.222	3.213	30	1	FGEF	
O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccccc3)n1)CC2	113845954	XQSZMEXRSABCGW-GOSISDBHSA-N	360.417	3.232	30	1	FGEF	
CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(N(C)C)cc2)cc1	28646454	NOKVEPVGEVHPND-UHFFFAOYSA-N	357.461	3.258	30	1	FGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Br)cc1	2356474661	BBEXUNRGQJNLIM-DVOMOZLQSA-N	364.287	3.467	30	1	FGEF	
N#Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1	34804114	CPKILSRDHXNBBP-UHFFFAOYSA-N	353.337	3.449	30	1	FGEF	
CC1=C(CC2=CC(=O)c3c(O)cccc3C2=O)C(=O)c2c(O)cccc2C1=O	85950180	CEBZDZOZLNOOFL-UHFFFAOYSA-N	374.348	3.189	30	1	FGEF	biogenic,in-vitro
COc1ccc(Cl)cc1C#Cc1cccc(C2=C[C@H](C(=O)O)ON2)c1	587905504	XHRZDAIZYIERBI-GOSISDBHSA-N	355.777	3.077	30	1	FGEF	
C/C(=N\NC1=NCCN1)c1sc(-c2ccc(C#CC3CC3)cc2)nc1C	1857759738	LFVWOVWFTAXAHF-ZVHZXABRSA-N	363.490	3.153	30	1	FGEF	
CN(CCOc1ccc(C[C@H](C#N)C(=O)O)cc1)c1nc2ccccc2o1	837439	JESLTEVJFIGEPS-OAHLLOKOSA-N	365.389	3.110	30	1	FGEF	
Cc1cccc(Cl)c1N/N=C1/CC[C@H](C)n2c1ncc(C(=O)O)c2=O	101167804	RNERKQYTHJSJDC-GKZQNMRQSA-N	360.801	3.074	30	1	FGEF	
Cc1ccc2oc(=O)c(C[C@@H](CCc3ccc(O)cc3)C(=O)NO)cc2c1	34851464	OKJLVTXXSSQVIG-OAHLLOKOSA-N	367.401	3.104	30	1	FGEF	
CC(=O)/C=C1/C=C2O[C@@H](CC(=O)O)Cc3cc4cccc(O)c4c(c32)O1	34002546	OVMLMUNGWBNVBW-MECSIWFOSA-N	352.342	3.168	30	1	FGEF	
CC(=O)N1CCC[C@]1(Cc1ccccc1C#N)C(=O)OCc1ccccc1	49124805	MCPABBXFSOEADZ-QFIPXVFZSA-N	362.429	3.225	30	1	FGEF	
O=C(Nc1ccc2c(/C=N/c3ncccn3)n[nH]c2c1)Nc1nccs1	653718470	BRWPEKHABDWLLK-AWQFTUOYSA-N	364.394	3.204	30	1	FGEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc(N)c(N)cc3[nH]2)c1	587230069	HCCJZYWKZFEAGX-UHFFFAOYSA-N	355.405	3.273	30	1	FGEF	
Cc1nn(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c(C)c1Br	586978833	JRVOTQOZSPSABO-UHFFFAOYSA-N	365.622	3.107	30	1	FGEF	
COc1ccc(COc2ccc(-c3nn(CCC#N)c(=O)o3)cc2)cc1	13826695	XLFOPLRVOZGJGY-UHFFFAOYSA-N	351.362	3.005	30	1	FGEF	
O=C1CS/C(=N/c2ccccc2)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	103213456	MLELARDNZJWCSL-FOCLMDBBSA-N	373.350	3.093	30	1	FGEF	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1	33336197	ODQNSOIUALGMRI-MRXNPFEDSA-N	371.776	3.003	30	1	FGEF	
CCC#CCOC(=O)CNC(=O)c1coc(-c2ccc3ccccc3c2)n1	82084984	YMCOTMXTCJQDHL-UHFFFAOYSA-N	362.385	3.181	30	1	FGEF	
C#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N	96258288	CXHKMZXKGRXLLW-UHFFFAOYSA-N	363.461	3.274	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1cc([N+](=O)[O-])c(C#N)cc1F)[C@@H](C2)C3=O	587425011	ZZLXCEWYHNPIRA-KPZWWZAWSA-N	354.293	3.103	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C	95618846	KTYQBYVMFWLJBV-FCZCCZPWSA-N	360.494	3.055	30	1	FGEF	world
N#Cc1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1	587117875	HLCZVVQRJKFLQT-UHFFFAOYSA-N	358.283	3.353	30	1	FGEF	
Cc1ccc(C(=O)/C=C\c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1	587964897	DXPKJAPAKXSOIH-KHPPLWFESA-N	369.446	3.018	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1cc(OC)ccc1OCC#N)[C@@H](C2)C3=O	587427858	GPXGUQWHXCQFCB-YWZLYKJASA-N	351.358	3.095	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](C#N)N2CCNCC2)cc1	587905589	AVAZLFQNWATMHR-FQEVSTJZSA-N	365.864	3.218	30	1	FGEF	
Nc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587893932	KFLKYMDNXZDLFO-UHFFFAOYSA-N	367.207	3.131	30	1	FGEF	
COc1ccc([C@@]2(C#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1	962561593	DIFAVUBGWKCNFQ-QKKBWIMNSA-N	352.434	3.356	30	1	FGEF	
C=C[C@]1(C)C[C@H](OC(=O)C=C(C)CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C(=O)O	2356287020	BTMQCZIWDOXBJF-HFEWUVCRSA-N	374.433	3.205	30	1	FGEF	
O=C1/C(=C/N=C2C=CC=C2)SC(=S)N1Cc1nc2ccccc2[nH]1	103194665	IEYAUOCWCAQSLN-ZROIWOOFSA-N	352.444	3.332	30	1	FGEF	
CCC(C)=CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356483635	RIPDZKCUAKRGFN-MXOMYUGUSA-N	358.434	3.298	30	1	FGEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OCC)C=C(C)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@H]21	2356745029	YNGLXZUKGYZCFL-ATOXUGOLSA-N	374.433	3.000	30	1	FGEF	
COc1ccc(/C=C/C(=O)/C=C/c2nc3cc(O)ccc3n2C)cc1O	73223434	KZACUKPTTWAGHO-RVAGFXNCSA-N	350.374	3.289	30	1	FGEF	
CCCCC1=C(C)C(=O)[C@@](C)(CN2c3ccccc3[C@@]3(O)CCO[C@@H]23)C1=O	40763307	XPVQXXLKOCZMGG-VSKRKVRLSA-N	369.461	3.105	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1CO	95667206	KHMCBEMQMRBVTH-AABGKKOBSA-N	367.424	3.265	30	1	FGEF	
N#Cc1c([C@H]2CCCNC2)cc(-c2c(O)cccc2OCC2CC2)nc1N	28366153	LRAIEGOIIAZHRP-AWEZNQCLSA-N	364.449	3.164	30	1	FGEF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[C@H](S)c1ccccc1)C(=O)O	36153575	PZZIXZZTBLTDAE-JLSDUUJJSA-N	357.475	3.496	30	1	FGEF	
NCCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1	95566063	DBQRTMHYMFSPGI-UHFFFAOYSA-N	364.445	3.247	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2C2=CCCCC2)[C@@H]1C#N	95871975	SRUURPAUCPLPPL-ZCNNSNEGSA-N	353.466	3.416	30	1	FGEF	
CC(C)Oc1cccc(O)c1-c1cc([C@H]2CCCNC2)c(C#N)c(N)n1	28338784	JYTIDQGFWDCKPN-ZDUSSCGKSA-N	352.438	3.162	30	1	FGEF	
N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1	95897530	SZGIAZFJUSIEGL-ACRUOGEOSA-N	364.420	3.472	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(-c2ccc(C#N)cc2F)[nH]c1=N	587916058	BDZYHJGALAFFLN-UHFFFAOYSA-N	366.783	3.357	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1[nH]nc(NC(C)=O)c1Br	587912899	AZKHGHNNPCZYCI-UHFFFAOYSA-N	368.618	3.192	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)O2	587392526	BLMSRXSLPXTWOZ-XCLFUZPHSA-N	371.437	3.062	30	1	FGEF	
N#Cc1cnc(NC(=O)Nc2ccc(CNCc3ccccc3)cc2)cn1	169126729	BJPJVZPDYRTUNO-UHFFFAOYSA-N	358.405	3.282	30	1	FGEF	
C[C@H](NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1)[C@@H](C)O	584629392	FPGXZVGYCYRHFR-UONOGXRCSA-N	361.401	3.398	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@@H](C#CC(C)(C)C)C=C[C@@H]1OC(=O)OCC	7992125	SAXCNNFCPDKEKF-ILXRZTDVSA-N	354.399	3.074	30	1	FGEF	
CCCNC(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(C#N)c2)cc1	100092561	IMISBJBBTMHFDW-WKCHPHFGSA-N	360.461	3.084	30	1	FGEF	
COc1cc(/C=C2\S/C(=N/c3ccccc3[N+](=O)[O-])NC2=O)ccc1O	103219938	TVTAAACJWYBIDZ-DHDCSXOGSA-N	371.374	3.201	30	1	FGEF	
CC=C(C)C(=O)O[C@@]1(C2=CC(=O)c3c(O)ccc(O)c3C2=O)CCC1(C)C	2356684396	QMEMWSQNYHQLNY-OAQYLSRUSA-N	370.401	3.471	30	1	FGEF	
CN(C)/C=C1\C(=O)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586989129	YAULSCMINQGOFD-GXDHUFHOSA-N	356.381	3.180	30	1	FGEF	
CCN1C(=O)N(CC)[C@H]2[C@H]1N=C(SC)N2/N=C/C=C/c1ccccc1	1857642161	UYHXFSZAJFDGQE-NYCSORKQSA-N	357.483	3.150	30	1	FGEF	
Cc1ccc(-n2cc([C@@H]3CC4=C(O3)c3ccccc3C(=O)C4=O)nn2)cc1	1857773312	NXEIPEHDXNRDEE-SFHVURJKSA-N	357.369	3.214	30	1	FGEF	
Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)NN=C(C#N)S2(=O)=O	1653545	CZITXXIWQYEWME-UHFFFAOYSA-N	362.842	3.037	30	1	FGEF	
O=C1CCCC2=C1[C@H](c1ccc(F)cc1Cl)N=C(c1cnccn1)N2	45350949	SLWNHHRWAGOLCJ-KRWDZBQOSA-N	356.788	3.367	30	1	FGEF	
N#CC[C@@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587571235	PSNGDPPMAXGEBP-NQIIRXRSSA-N	365.385	3.433	30	1	FGEF	
COc1cc(-c2nc3cccc(C#N)c3[nH]2)ccc1OCC(=O)NC(C)C	587218956	ALRPBCINQLUGFW-UHFFFAOYSA-N	364.405	3.014	30	1	FGEF	
C/C(=N\NC(=N)N)c1cn(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1	1772619847	IRYKEQOHQCJBKJ-YDZHTSKRSA-N	369.517	3.128	30	1	FGEF	
COc1ccc2c(/C(=N\C#N)N(C)CC(=O)O)cccc2c1C(F)(F)F	3934360	DRZMSYNMNZRCPN-CJLVFECKSA-N	365.311	3.111	30	1	FGEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@]2(O)OC	2356555436	VJVYNSZAZOHVBT-LDNUBOAFSA-N	370.489	3.124	30	1	FGEF	
CC1(C)O[C@@H]2Oc3ccc(C(=O)C=Cc4ccccc4)c(O)c3[C@@H]2[C@H]1O	2356568428	BIKNREOOENVYGF-RLLQIKCJSA-N	352.386	3.260	30	1	FGEF	
C=C(C)C1=C(OC)C(=O)C2=C(CC[C@]3(OC)C(C)(C)CCC(=O)[C@@]23C)C1=O	2356781628	IZLUYJAJUKKZHI-VXKWHMMOSA-N	372.461	3.486	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCC1	95666870	DQDHGWGMBISUHJ-PCCBWWKXSA-N	364.420	3.472	30	1	FGEF	
O=C(/C=C1\NC[C@H]2c3ccccc3CCN2C1=O)c1cccc(Cl)c1	96934370	KUMDORNEXYNWMS-PNDHZVEESA-N	352.821	3.136	30	1	FGEF	
C=C(C)[C@H]1CC(=O)C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]1(C)CCC(=O)OC	85943775	HNEFSWKDSZVHAG-GTJPDFRWSA-N	374.433	3.028	30	1	FGEF	biogenic
C#CCNC(=O)Nc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386826	LJAZVJGGRFNDDZ-NRFANRHFSA-N	363.417	3.213	30	1	FGEF	
N#Cc1ccc(O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880265	VEPPSNSQSPVYOZ-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
COc1cc(/C=N/Nc2ncnc3c2cnn3Cc2ccccc2)ccc1O	14946157	ASFADYMEYHSSND-AUEPDCJTSA-N	374.404	3.035	30	1	FGEF	
N#Cc1ccc(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4)c3n2)cc1	103271567	NEEKEHJNKJQBNS-UHFFFAOYSA-N	356.389	3.394	30	1	FGEF	
Cc1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1	2356318293	DGCZCGAILSKXPA-YLJYHZDGSA-N	364.424	3.482	30	1	FGEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(C)=O)[C@H]1C=CC1=CCOC1=O	2356708318	LEZFQUGXNJHTGD-XUJOWKJQSA-N	374.477	3.339	30	1	FGEF	
C=C(C)[C@H]1CC[C@@]23O[C@H]2[C@@H](CC(C)=Cc2cc(C(=O)OC)c(o2)C1)OC3=O	2356789031	CULSAMYRMKSEKC-DWGQRSAZSA-N	372.417	3.451	30	1	FGEF	
CC(C)Oc1ccc(Oc2ncc(C#C[C@H](C)NC(=O)ON)s2)cc1	36185049	VDUZTIGQKSPCOB-LBPRGKRZSA-N	361.423	3.063	30	1	FGEF	
CCc1nc2c(o1)C(=O)C(Nc1ccc(F)cc1)=C(Br)C2=O	45245080	JWJPBWNGHCTMJV-UHFFFAOYSA-N	365.158	3.474	30	1	FGEF	
Nc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587892756	YGRRHSMEZLYVKN-UHFFFAOYSA-N	366.223	3.007	30	1	FGEF	
COc1cc(N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878831	VSEKWXWJGCTJEP-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
O=C[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607997	JNZMEGSJVWNDIV-WIYYLYMNSA-N	362.337	3.154	30	1	FGEF	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)[C@@H](C#N)C[C@]5(C)[C@H]3CC[C@]12C	13742768	ZBTXSCNVEPQBSY-XIYNZETQSA-N	371.477	3.411	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCCC3CC3)nc2)cc1	113412367	HAJQCDVVLHNGQD-MRXNPFEDSA-N	363.461	3.122	30	1	FGEF	
CC(=O)O[C@@H]1C/C=C(/C)C[C@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@]31C	38896042	GLBPZQWCAQTCDO-CTTKKIHVSA-N	374.477	3.228	30	1	FGEF	
CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)NC(C)C)O2)nn1	40409598	LJBNIRJUAQBCNX-IZBJGVDFSA-N	374.529	3.335	30	1	FGEF	
N#Cc1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2cc1C(F)(F)F	586924006	DNMPFQVQJBRQNU-UHFFFAOYSA-N	357.357	3.311	30	1	FGEF	
N#Cc1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)ccc1O	587187200	DXAZNZXOXJEYJI-UHFFFAOYSA-N	367.308	3.101	30	1	FGEF	
CN[C@H](C)C(=O)Nc1cc(-c2ccncc2)cc(C#Cc2ccccc2)n1	1772597534	RBSMYTAOKXMXCT-MRXNPFEDSA-N	356.429	3.090	30	1	FGEF	
CC/N=C1/Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC	13152657	RWGMLJPFNBJBEV-HKWRFOASSA-N	352.463	3.379	30	3	FGEF	
CC(C)[C@@H](C(=O)NO)n1nnc(-c2ccccc2)c1C#Cc1ccccc1	1857551733	DZTFDEJUIIVVBP-FQEVSTJZSA-N	360.417	3.047	30	1	FGEF	
O=CCCCCC=CC[C@H](O)C=CC=CC=C[C@@H](O)CCCC(=O)O	2356284607	LVLQYGYNBVIONY-RBUKOAKNSA-N	350.455	3.337	30	1	FGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc2ccccc2c1	2356616955	MAIDFKDJBNNWMC-MNEFBYGVSA-N	356.491	3.015	30	1	FGEF	
CC(=O)O[C@@H]1C(=O)[C@H](C(C)C)[C@]2(C)CC[C@]3(C)CCC(=O)C4=C3[C@H](OC4)[C@H]12	2356642865	XQIBTIXDSJXXGX-VLIPQZQPSA-N	374.477	3.254	30	1	FGEF	
O=C1/C(=C/c2c[nH]c3ccccc23)Oc2c(CN3CCNCC3)cccc21	95558338	UFIQXYHMDXKPOP-NDENLUEZSA-N	359.429	3.189	30	1	FGEF	
C[C@@H]1OC=CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587348962	FGFSVOQZNOJQQH-SLIIYKDFSA-N	354.333	3.131	30	1	FGEF	
N=C(N)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1	586911200	WLVGGBQQMMCUNN-HXUWFJFHSA-N	368.481	3.496	30	1	FGEF	
NCc1ccsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897447	DGXDMGVGWJBIJP-UHFFFAOYSA-N	353.274	3.224	30	1	FGEF	
N#Cc1nc2nc(-c3cc(Br)ccc3Cl)[nH]c2nc1C#N	586980064	GZIQKACLCUDNRA-UHFFFAOYSA-N	359.574	3.179	30	1	FGEF	
Nc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587894232	VNJNWRXLJLUREF-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
COc1cccc2cc3c(nc12)[C@]1(NCC3)C(=O)C(OC(C)C)=C1Cl	963047392	PBABSYBPAMVOMH-IBGZPJMESA-N	358.825	3.043	30	1	FGEF	
NC(=O)c1ccc(/C=C2/CCCC/C(=C\c3ccc(C(N)=O)cc3)C2=O)cc1	13803411	CCHVTCNDBANKCU-LRVMPXQBSA-N	374.440	3.495	30	1	FGEF	
N#CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c2sc(Cl)cc21	6579761	ADKMDGCSIOZQIC-UHFFFAOYSA-N	367.839	3.056	30	1	FGEF	
OCCC#Cc1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1	114336599	IBZCJNIYGGMRCN-QFIPXVFZSA-N	374.488	3.373	30	1	FGEF	
COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887323	KEWRGWZXMMOTGM-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=C2C=C(Br)C=C[C@H]2NN1	587912644	MEYIEBQOBCADIR-OAHLLOKOSA-N	363.642	3.279	30	1	FGEF	
C=C[C@@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963227028	LZBVLDKIRUUTHG-IRLDBZIGSA-N	360.413	3.272	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C/c4ccccc4OC)ncnc32)c1	14946176	DYFHYEBZGAGATM-FOKLQQMPSA-N	374.404	3.279	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]2O	15116681	SZAHIEIJJDKFRX-MFUXNQDVSA-N	374.477	3.156	30	1	FGEF	
CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=C[C@H]2O	1857618429	CVIHRYGKKDVPRR-FZQGVADYSA-N	360.494	3.175	30	1	FGEF	
CC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C(Cc2c(O)c(C)c(C)oc2=O)=C1O	2356324383	QVWPVQXEWODGHP-KWQFWETISA-N	358.390	3.155	30	1	FGEF	
CN(Cc1ccccc1)c1nc(Nc2ccccc2)n2ncc(C#N)c2n1	28707947	IPIBBYXQKSTNJW-UHFFFAOYSA-N	355.405	3.376	30	1	FGEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCCC2)no1)NO	28701857	IWKIZWRHBZAXHF-MRXNPFEDSA-N	364.490	3.395	30	1	FGEF	
C[C@](O)(CCO)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]21C	2356542708	BPJRZPAHXODCEI-KCCOVUGSSA-N	374.521	3.159	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@H](C(C)(C)O)O2	34434426	DVMVNDJIBYYIFF-ZAOIQFLMSA-N	354.402	3.371	30	1	FGEF	
CC(=O)N(O)CC[C@@H](c1ccccc1-c1cccs1)P(=O)(O)O	72107730	LBMIDQJEFKDPNX-AWEZNQCLSA-N	355.352	3.262	30	1	FGEF	
C[C@H](NC(=O)C1CC1)c1ccc(C#Cc2cnc(OCC3CC3)nc2)cc1	142356311	OPVZODGZBUJXBQ-HNNXBMFYSA-N	361.445	3.252	30	1	FGEF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2C(=O)C(=O)C(=O)[C@]21C	261118943	JEUQIGWHESIICC-PPAUHQMUSA-N	358.478	3.263	30	1	FGEF	
CSc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncn1	587897165	WCAPMQSWYVZZQK-UHFFFAOYSA-N	366.273	3.216	30	1	FGEF	
CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1	587188654	SQAFCMMRUUYFNO-UHFFFAOYSA-N	368.462	3.488	30	1	FGEF	
CN1C(=O)C[C@H]2CN[C@](CCC#N)(c3cccnc3Cl)c3cccc1c32	963024818	MBZXFCFSDNEGOQ-RBZFPXEDSA-N	366.852	3.336	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@H](C#CC(C)(C)C)C=C[C@@H]1OC(=O)OCC	13783029	SAXCNNFCPDKEKF-KKUMJFAQSA-N	354.399	3.074	30	1	FGEF	
N#Cc1c(O)nc(SCc2cccc(C(=O)O)c2)nc1-c1nccs1	1857539878	SSLHFEIKGMFJPR-UHFFFAOYSA-N	370.415	3.168	30	1	FGEF	
N#Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)cc1	1857609135	QAMKOFOHZRYFJJ-UHFFFAOYSA-N	367.412	3.039	30	1	FGEF	
C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(C)C)[C@H]2O[C@@H]2C2=C[C@H]1OC2=O	2356333521	SNGMXRAYMWQRSS-ZSBIPAPESA-N	372.417	3.173	30	1	FGEF	
COC(=O)[C@]1(C=O)CCC[C@@]2(C=O)[C@@H]1CC[C@@H]1[C@@H](C)c3ccoc3C[C@H]12	2356653511	LJLAEZBPAANDEF-JGLSQMAMSA-N	358.434	3.309	30	1	FGEF	
N#Cc1ccccc1-c1ccc(Cn2ccc3c2C(=O)NCCC3=O)cc1	72174876	AJHIFEPJFSHMFS-UHFFFAOYSA-N	355.397	3.391	30	1	FGEF	
COc1ccc(N/N=C2\CCNC(=O)c3[nH]c4ccc(Cl)cc4c32)cn1	70460234	IJVQBVKTUUXGGS-ZVHZXABRSA-N	369.812	3.175	30	1	FGEF	
COC(=O)[C@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O	137724333	KZZJIEHIKZJMSF-MPBGBICISA-N	350.455	3.302	30	1	FGEF	
COCOc1cc(O)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1	261158041	QHRPQGHKWUEZKD-LUZURFALSA-N	368.385	3.335	30	1	FGEF	
N#Cc1cccc(C(=O)c2c(CO)oc3cc(Br)cnc23)c1	587277027	WPPOJZIPQUZYAK-UHFFFAOYSA-N	357.163	3.185	30	1	FGEF	
Nc1c(Cl)ccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888814	BDAZYAIDOBSDBZ-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
COc1cc(O)c(C[C@H]2OC2(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	1642676739	WMEOYFDFRCATCY-AHKGRUIUSA-N	370.401	3.428	30	1	FGEF	
C=CC[C@]12CC=CC(=O)[C@]1(O)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C	2356679360	QVEDXFLSTDBEMG-LFAYTRTRSA-N	374.433	3.200	30	1	FGEF	
C=C(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(NC)[C@@H]3CC[C@](C)(O)[C@H](NC)[C@H]32)O1	2356814560	CIWWFQXELAKVEO-BMZFMZSISA-N	364.574	3.254	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnn(Cc3ccccc3)c2)cc1	142342261	GXIMCSUZDCBAGM-GOSISDBHSA-N	357.457	3.398	30	1	FGEF	
COc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C	587888050	FHPCHEKWMOQXPT-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1	587881400	LCESXVOEUWCVBM-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1ccc(-n2cc([C@@H]3CC4=C(O3)C(=O)c3ccccc3C4=O)nn2)cc1	1857651676	CYXYZJNXQSXVLG-SFHVURJKSA-N	373.368	3.071	30	1	FGEF	
CC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	113255499	HDGFVXFUSINQIO-HOTGVXAUSA-N	350.466	3.154	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](OC(=O)CC(C)C)[C@H]12	2356634553	HOMFYBWUHHTUFJ-GWMUQRIZSA-N	350.455	3.171	30	1	FGEF	
CCCCS(=O)(=O)N1CCC2=CC(=O)CC[C@@]2(Cc2ccccc2)C1	28953608	VSSAIEVFHHBITB-HXUWFJFHSA-N	361.507	3.340	30	1	FGEF	
CC(C)c1cccc(Oc2cc(/C(=N/O)N3CCN(C)CC3)ccn2)c1	72186386	SUBKNLRCVYNLAH-XDOYNYLZSA-N	354.454	3.381	30	1	FGEF	
COC(=O)c1c(C)nc(OC)c(C#N)c1-c1ccc(Br)cc1	73224361	PHTLZPSNVJDHLC-UHFFFAOYSA-N	361.195	3.486	30	1	FGEF	
O[C@@H](CO/N=C(\Cl)c1nc2ccc(Cl)cc2o1)CN1CCCCC1	43118257	FSGIBVMENYFHMX-FWORZXNSSA-N	372.252	3.245	30	1	FGEF	
C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](O)C1	140022907	MNRPADZXFBZZNX-VBRXXALCSA-N	372.417	3.077	30	1	FGEF	
N#Cc1ccccc1[C@]1(C2CC2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963240305	ZAWVIZUYHPGPJU-GGAORHGYSA-N	369.424	3.359	30	1	FGEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](S)c1ccccc1)C(=O)O	13737337	PZZIXZZTBLTDAE-BMGDILEWSA-N	357.475	3.496	30	1	FGEF	
C#CCNCc1ccc2c(Br)cc(Br)c(O)c2n1	1857749505	SKOOWFJOSLIDEV-UHFFFAOYSA-N	370.044	3.188	30	1	FGEF	
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@@]12C	40496837	PLFAZJPFLYHZOZ-CSMRHZIVSA-N	364.482	3.044	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)s1	587897846	XQXABTIYGDYNCA-UHFFFAOYSA-N	354.258	3.258	30	1	FGEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1F	587896162	OGOLJDUZBYNSHM-UHFFFAOYSA-N	362.191	3.110	30	1	FGEF	
CC1=C(C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1	13687098	GWNYQRMIYISHOT-INIZCTEOSA-N	353.403	3.271	30	3	FGEF	
C=C(C)n1c(=O)n(C(=O)c2ccccc2C)c2cc(Br)cnc21	1857757134	RADAYMYHDGAFKP-UHFFFAOYSA-N	372.222	3.448	30	1	FGEF	
CCCCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1	103192047	JJOMGSXQYJTEEV-UHFFFAOYSA-N	357.589	3.483	30	1	FGEF	
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@H]([C@H](C)O)C1=O	199873527	MOMBVLIMWZDBMW-NKOLCMLUSA-N	373.493	3.068	30	1	FGEF	
C[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@]1(C)CCC(=O)C(C)(C)C1=C(O)C3=O	85976650	GWRKJHSVPDIUPU-FHZGZLOMSA-N	358.390	3.076	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCOCC2)cc1	587905675	DNFZIZUPEPASTC-UHFFFAOYSA-N	355.821	3.221	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@H](O)C(C)(C)O2	15216737	BLZMHRPUJFCGIJ-IUYMFKLXSA-N	354.402	3.371	30	3	FGEF	
COC(=O)N1CCC2(CCN(C(=O)Nc3cccc(C#N)c3)CC2)CC1	4238098	OJHXYZAUTKRBGT-UHFFFAOYSA-N	356.426	3.035	30	1	FGEF	
COC(=O)[C@@]12O[C@]1(CC=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O	2356402907	UWOBERKLAKOFSQ-NHCUHLMSSA-N	356.418	3.301	30	1	FGEF	
O=S(=O)(CC#Cc1cc2ccccc2cc1C#CCO)c1ccccc1	27740506	YYLINNQXQLSEBV-UHFFFAOYSA-N	360.434	3.009	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(OC)CC[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	2356427996	TXFDVQUHIULIQA-NLPMXTIOSA-N	350.455	3.387	30	1	FGEF	
Cc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C\CO2	28826143	JWEGQSFNTUHRNR-IHWYPQMZSA-N	351.366	3.018	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1C[C@H]2O[C@H]1C(=O)[C@H](C)CCCC(C)=CCC[C@]2(C)O	2356808270	YPPLIGVHRCUXEZ-LPNGCTPJSA-N	364.482	3.356	30	1	FGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)ccc2OC)ccc1O	139631139	MVTKRBVRYILFSG-SNCPXTGUSA-N	368.385	3.370	30	1	FGEF	
CCN(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)NO)cc1	1911570383	BNRIUARBTBAOTK-UHFFFAOYSA-N	352.312	3.491	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1O	40847725	ZWWROLFBGFHLTP-IRXDYDNUSA-N	356.809	3.215	30	1	FGEF	
Cc1nc(N(C)c2ccc(OCCCC(=O)NO)cc2)c2ccccc2n1	653735694	WIMHKKJKCCKFNG-UHFFFAOYSA-N	366.421	3.371	30	1	FGEF	
Cc1cc(C#Cc2nc3ccc(Br)nc3[nH]2)ccc1[N+](=O)[O-]	587261711	GTVBKWCOZKTLBO-UHFFFAOYSA-N	357.167	3.337	30	1	FGEF	
Cc1cc(Cl)ccc1C#Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587067093	NFWJMJZEGLUFEG-UHFFFAOYSA-N	373.865	3.175	30	1	FGEF	
CN(O)C(=O)CCCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2	13606215	DKBGXKJSTSGAMG-UHFFFAOYSA-N	369.417	3.184	30	1	FGEF	
COc1ccc2c3c(c(=O)n(C)c2c1OC[C@H]1OC1(C)C)C=CC(C)(C)O3	15216904	DBQANPCISZDWBV-OAHLLOKOSA-N	371.433	3.288	30	1	FGEF	biogenic
Cc1cc(=O)oc2cc(O[C@@H]3C=C[C@H](C#CC(C)(C)C)O[C@@H]3CO)ccc12	7992166	XKKZGDBDLSLGEV-XFQXTVEOSA-N	368.429	3.214	30	1	FGEF	
CO/N=C(\c1ccccc1COc1cc(C)ccc1C)c1ncnn1C	103179756	KWSQOGARFUOJJT-FCDQGJHFSA-N	350.422	3.410	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	2356638146	SVXWZIOAARZZFZ-YSAVNBRMSA-N	350.455	3.171	30	1	FGEF	
CC(=O)O[C@]1(C)C=C2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@H]2[C@@H](CC1)C2(C)C	2356706216	XSYOQHXPCXHECP-ZDTUGPJCSA-N	374.477	3.156	30	1	FGEF	
CC[C@H](C)[C@@H]1[C@](C)(O)C(=O)[C@@H]2C[C@](C)(O)C[C@H](C)[C@H]2[C@]1(C)C(=O)C=CO	2356759786	YRYPVWAJOMXOHH-JJKSKHOQSA-N	366.498	3.043	30	1	FGEF	
CCCCCOc1ccc(C(=O)N[C@H](CC(C)C)C(=O)NCC#N)cc1	82065154	JBFFUNRGWLNXDG-GOSISDBHSA-N	359.470	3.040	30	1	FGEF	
CC(C)OC(=O)[C@@H]1O[C@H](CCCCOCc2ccccc2)[C@H](C)[C@H]2O[C@H]12	253673064	CFKIBUQVPQUOLY-FAJAVTLNSA-N	362.466	3.496	30	1	FGEF	
Cc1cc(O)c2c(c1)C(=O)C(C1=CC(=O)c3cc(C)cc(O)c3C1=O)=CC2=O	85840465	LKTUQZVPNZGGCU-UHFFFAOYSA-N	374.348	3.026	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1cccc(N2CC[C@H](C(=O)O)C2=O)c1	587905152	NBSKSESPLCHATD-KRWDZBQOSA-N	369.804	3.186	30	1	FGEF	
CC(=O)N[C@@H](Cc1nc2cc(Cl)nc(C#N)c2[nH]1)c1ccc(C)cc1	587206362	LNGDMBNSDTZGLO-ZDUSSCGKSA-N	353.813	3.211	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13733127	RKHXSEWVQGJCRM-NGRIMYGSSA-N	358.526	3.426	30	1	FGEF	
CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@@]3(C1=O)C2=O	14514793	CFHAUVDSEYXYMD-FFHKOHFQSA-N	362.466	3.005	30	1	FGEF	
C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(C(=O)c2ccco2)c2ccc(Cl)cc12	1857603724	SXNSCNUEBNCBLL-PBHICJAKSA-N	371.776	3.339	30	1	FGEF	
O=C1CCCC2=C1[C@H](c1cccs1)[C@@H](NC(=O)c1ccccc1)C(=O)O2	66113710	HWXAZRIBNPYZCA-ZWKOTPCHSA-N	367.426	3.194	30	1	FGEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H](O)[C@H]1O	2356479242	JCZUMYXAXWKJTF-CMKODMSKSA-N	350.455	3.217	30	1	FGEF	
O=C1CCCC2=C1[C@H](c1ccncc1)N=C(Nc1nc3ccccc3o1)N2	66157058	NWRCGMAAWGAEJX-SFHVURJKSA-N	359.389	3.342	30	1	FGEF	
CC(C)(C)NCc1c(-c2ccccc2)nc2ccc(/C=C/C(=O)NO)cn12	143600846	LLNCDFAOHPFRMT-ZRDIBKRKSA-N	364.449	3.408	30	1	FGEF	
Cc1cc(C)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889866	CTSHBLSCQLQOJX-UHFFFAOYSA-N	362.260	3.298	30	1	FGEF	
CC(=O)N[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F	5884000	NFCGSDSQXZSRBI-GOEBONIOSA-N	370.758	3.010	30	1	FGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2c(O)cccc2OC)ccc1O	168317107	IKVGHBBJEXRQMQ-QGHYKFKQSA-N	368.385	3.370	30	1	FGEF	
COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(C)=O)=C1C	8682079	GNTFXTRTKUZBOF-HNNXBMFYSA-N	356.344	3.281	30	1	FGEF	
CC1=C2C(=NC3=C(C(=O)CCC3)[C@@H]2c2ccccn2)N(c2ccccn2)N1	101706600	QBEKLTRJXRZLDD-HXUWFJFHSA-N	357.417	3.278	30	3	FGEF	
COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(CCO)C2=O)c1	28871091	ZPNXAJUFLNVTLB-CJGMICOPSA-N	354.431	3.292	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1[nH]nc(Br)c1[N+](=O)[O-]	587912626	UDQOZPOCBQMDIT-UHFFFAOYSA-N	356.563	3.142	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCC3(C)CC3)nc2)cc1	169706381	JVMVLBMKEQXVEK-INIZCTEOSA-N	363.461	3.122	30	1	FGEF	
C=CC[C@]12C(=O)C=C(OC)[C@]3(OC)[C@@H]1[C@@]3(C)[C@@H]2c1ccc(OC)c(OC)c1	103547129	FTWXMNGOSVPJRM-POHUPDAJSA-N	370.445	3.498	30	1	FGEF	biogenic,in-vitro
O=C1Nc2ccccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\O	64658244	ZHZWTLVQWFOBTR-WAVHTBQISA-N	356.179	3.416	30	1	FGEF	
C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@]2(O)[C@@H](OC)C1	2356542424	QUCQFLGBZXGZHJ-CCIWUZJWSA-N	374.433	3.118	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@H](OC(=O)C=C(C)CC)[C@H]12	2356594085	ILNNCSSDKBHGFO-SCTDSRPQSA-N	374.433	3.494	30	1	FGEF	
CCOC(=O)[C@]1(O)C[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)O1	49803019	YIOKZAQMXFNBDA-XOBRGWDASA-N	362.397	3.225	30	1	FGEF	
C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O	45258739	RGKPNOXROOKWJX-AEFFLSMTSA-N	357.450	3.282	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C\[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O	238737908	GLZQRQRHUIYONC-QAQHDOPCSA-N	352.471	3.251	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@H]1CO	95898052	BSUDBHASFVKNIG-AQNXPRMDSA-N	353.466	3.416	30	1	FGEF	
CC1CCC(NS(=O)(=O)Cc2nc3cc(C#N)cc(Cl)c3[nH]2)CC1	586953766	ZDKQKCKEPSSUII-UHFFFAOYSA-N	366.874	3.086	30	1	FGEF	
C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)NCC)cc2)CC1	28760654	WEKIARYZTLDJGI-JOCHJYFZSA-N	363.505	3.329	30	1	FGEF	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)CCC(=O)[C@@]3(C)[C@H]1C2	2356710759	SNDKOELNUHQSEY-HWGMFFOMSA-N	362.466	3.291	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C[C@H](C#N)C(N)=O)c1	587904511	ODKLMWVQOGPCPW-QGZVFWFLSA-N	352.821	3.224	30	1	FGEF	
CN(C)CCN1C(=O)c2cccc3cc(C#Cc4ccccc4)cc(c23)C1=O	1772648891	YBMAIXZNIRXWLW-UHFFFAOYSA-N	368.436	3.397	30	1	FGEF	
COC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1	169706443	DDPIXYHVZIXHKA-HNNXBMFYSA-N	364.449	3.128	30	1	FGEF	
COc1cc(OC)c(C(=O)/C=C(\O)c2ccc3c(c2)OCO3)c(OC)c1	102943593	WGOHQWRDEQYATJ-LCYFTJDESA-N	358.346	3.223	30	1	FGEF	
O=C(/C=C/c1ccn2c(CN3CCCC3)c(-c3ccccc3)nc2c1)NO	43132302	KSFRQXIWQMWYAT-CMDGGOBGSA-N	362.433	3.116	30	1	FGEF	
C[C@H]1CCC[C@@H](C)N1C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43020881	WKKHOWMSVUDXPK-WICHIHDPSA-N	365.861	3.369	30	1	FGEF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587242373	RECXXCAXCFPJHT-UHFFFAOYSA-N	359.393	3.138	30	1	FGEF	
CC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(C)=O	13783119	OLDTWKJGJZXYRD-QHAWAJNXSA-N	370.445	3.154	30	1	FGEF	
COCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)c(O)c1OCOC	1857569242	GAHGOTLKWLNHBF-UXBLZVDNSA-N	374.389	3.262	30	1	FGEF	
Cc1cccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)c1	40425058	OWXUTBHOMWWGRA-SNPRPXQTSA-N	353.509	3.196	30	1	FGEF	
C[C@](O)(CCO)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C	238775826	BPJRZPAHXODCEI-LKVXINCTSA-N	374.521	3.159	30	1	FGEF	
COc1cc(/C=C2\OC(/C=C/c3ccc(O)cc3)=CC2=O)cc(O)c1O	238789616	FDIBBQOLLRZIHN-DEUNMTSUSA-N	352.342	3.350	30	1	FGEF	
C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@@H](C(=C)C)[C@H]2O[C@H]2C2=C[C@H]1OC2=O	13831509	HGJODUIUVPXWLZ-DCHYSXGDSA-N	370.401	3.094	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2cccnc2-c2ccccc2F)C1	1857589217	GMNAFFXSDVUAQQ-OHHQFBAHSA-N	371.412	3.035	30	1	FGEF	
CCN1C(=O)N(CC)[C@@H]2[C@@H]1N=C(SC)N2/N=C/C=C/c1ccccc1	1857642162	UYHXFSZAJFDGQE-VSFVQRBNSA-N	357.483	3.150	30	1	FGEF	
N#Cc1ccccc1/C=C/C(=O)N1CCN(C(=O)C2CCCCCC2)CC1	43120270	SVRVJKOVCGXZPC-VAWYXSNFSA-N	365.477	3.213	30	1	FGEF	
N#Cc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1C(F)(F)F	587228227	JTZOZDYOFLNUAT-UHFFFAOYSA-N	372.350	3.355	30	1	FGEF	
COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C	587885379	GCBKEPKVQYBXFC-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1ccc([C@]2([C@@H](F)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587423882	VZHMIHXFWBOANW-SYNHAJSKSA-N	353.349	3.208	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C#Cc3cncnc3)cc1)O2	587394544	HCSPGBZUCPJEOL-OAQYLSRUSA-N	355.397	3.474	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CC(=O)C[C@@H](C(=O)O)C2	963193891	MIOVPDRASWJCAS-AAIMPIBUSA-N	374.440	3.459	30	1	FGEF	
NC(N)=NC(=O)N1Cc2c(-c3c(F)cccc3F)ccc(F)c2C2(CC2)C1	203411873	CMKAVZVNVJNXJG-UHFFFAOYSA-N	374.366	3.012	30	1	FGEF	
CO/N=C(/CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	36476245	MBYKQBGSIZDRKG-NMWGTECJSA-N	356.445	3.174	30	1	FGEF	
C=CC[C@H]1C(OC)=C[C@H](OC)[C@@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@@H]12	238749276	FRQWCFJPKXZLQT-SUVDPQIHSA-N	374.433	3.179	30	1	FGEF	
C[C@H](O)Cc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C	238744818	PKOZQMLYFYSDSD-GWNMQOMSSA-N	362.422	3.203	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CCOCC2)cc1	587907076	DKBVSQGFUSIQFM-UHFFFAOYSA-N	371.864	3.459	30	1	FGEF	
CC1=C(C(=O)OCc2ccccn2)[C@H](c2ccco2)C2=C(CCCC2=O)N1	1857654470	QLIGYUIBAJXXGX-FQEVSTJZSA-N	364.401	3.386	30	1	FGEF	
N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)N(CC2CC2)c2ccccc2O3)cc1	2356299502	JATOTCWOLUPCNR-CTNGQTDRSA-N	373.456	3.337	30	1	FGEF	
COc1ccc2c(c1OC)[C@H](C#N)N1CCc3cc4c(cc3C1=C2)OCO4	26024692	FTAIGVDMVHCGJY-INIZCTEOSA-N	362.385	3.367	30	1	FGEF	
C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@@](O)(CO)C(=O)CC(C)=C[C@H](C)C1	2356765064	MFTGIGRQMUHIHT-ILLDPMRGSA-N	364.482	3.116	30	1	FGEF	
CCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1	38143559	ARBKACHHACEUTH-XWSJACJDSA-N	356.503	3.252	30	1	FGEF	
N#C[C@H](Cc1ccc2oc3ccccc3c2c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219307574	AMDWUZAQDYEPGE-YJXLLHPSSA-N	359.429	3.277	30	1	FGEF	
CC1=C2OCCCCCCN3C(=O)[C@](O)(c4ccccc43)[C@@]2(C)SC1=O	71330012	CVNNRCWXVMIRLB-VQTJNVASSA-N	373.474	3.118	30	1	FGEF	
N=c1[nH]ccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880910	CHWBYIQWZRKWCU-UHFFFAOYSA-N	368.651	3.165	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)nc(Br)c1N	587910485	DJKKMBUBKKVACX-UHFFFAOYSA-N	362.614	3.360	30	1	FGEF	
O=C1C=CC(=CNN2CCN(C3c4ccccc4-c4ccccc43)CC2)C=C1	13122468	YMLYPIZMWXTZPZ-UHFFFAOYSA-N	369.468	3.458	30	3	FGEF	
CN1c2ccccc2C(O)=C(/C=N/c2ccc(F)cc2F)S1(=O)=O	101735579	USFVOBZZAQHAJH-DJKKODMXSA-N	350.346	3.374	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)NCC3CC3)cc2)cc1	113410635	NYWXXGVUPJVALZ-KRWDZBQOSA-N	374.484	3.293	30	1	FGEF	
C#C[C@@](O)(CC=C(C)C)[C@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O	27893470	KAYZZTDQZRUUDU-XYRATGGISA-N	364.526	3.362	30	1	FGEF	
COC[C@@H](C)N/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1	72181975	KQWLHFRXASXACF-SNVBAGLBSA-N	353.781	3.427	30	1	FGEF	
CN(c1ccc(OCCCCC(=O)NO)cc1)c1ncnc2ccccc12	653726562	TYGPIYZPTOOAMW-UHFFFAOYSA-N	366.421	3.452	30	1	FGEF	
CCOC(=O)c1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)c1ccc(C#N)cc1	587646474	BBIZDEOAQOSCAG-UHFFFAOYSA-N	363.329	3.355	30	1	FGEF	
COc1ccc(C2(c3nc4nc(C#N)c(C#N)nc4[nH]3)CC3(CCC3)C2)cc1	587934467	APVZVKKGIKJQHX-UHFFFAOYSA-N	370.416	3.355	30	1	FGEF	
Cc1[nH]nc2c1[C@H](c1ccc(OC(=O)c3ccco3)cc1)[C@@H](C#N)C(=N)O2	169690976	AWIGPGVAAAGGIV-CZUORRHYSA-N	362.345	3.172	30	1	FGEF	
CC(C)N/C(S)=N\[C@H]1C[C@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21	169725095	WQCYUBYHVJUJKZ-LSDHHAIUSA-N	366.487	3.122	30	1	FGEF	
NC(N)=NC(=O)c1ccc2c(F)cnc(-c3ccc(F)cc3Cl)c2c1	168156297	CRRMCGPQPIPQCJ-UHFFFAOYSA-N	360.751	3.247	30	1	FGEF	
C=CCn1c(SCC(=O)[C@H](C#N)C(C)=N)nc2sc(CC)cc2c1=O	4013719	CDNDGZCNMXYAIN-CYBMUJFWSA-N	374.491	3.047	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)N(C)[C@@H](CO)C1=O	2356616106	SLOQQJFOWFUUMP-AUJKITSTSA-N	373.493	3.021	30	1	FGEF	
COc1cc(OC)c(/C=C/C(=O)c2c(O)cc(OC)cc2OC)c(OC)c1	84758085	FTUWXGYKWMORJH-VOTSOKGWSA-N	374.389	3.331	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]c2nccc1-2	587890661	PYALJTFFAQWWEZ-UHFFFAOYSA-N	373.243	3.114	30	1	FGEF	
CCCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)nn1	169706212	HSEZSZRLZPTWKW-MRXNPFEDSA-N	351.450	3.122	30	1	FGEF	
C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	118914544	SCUKZAGRSCWQEL-DGBUQYAZSA-N	374.477	3.005	30	1	FGEF	biogenic,in-vitro
Cc1cccc(-c2ccc(-c3cccc(F)c3)n2CC(=O)N=C(N)N)c1	29039692	ZYUCRESJZGYAPK-UHFFFAOYSA-N	350.397	3.070	30	1	FGEF	
CO[C@@H]1[C@H](OC(=O)NC(C)C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	45289568	OQSCPSYPZIUHKX-KHKZNYETSA-N	367.486	3.197	30	1	FGEF	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCc3ccccc3)C(=O)O[C@@H]1C2	82051902	FHCDOJPOXHZPCO-ZQMBKUMFSA-N	355.478	3.303	30	1	FGEF	
CCCCCCCN(CC)C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	43335034	LXKXPXMLUGCFTK-GOSISDBHSA-N	356.532	3.384	30	1	FGEF	
C=CC[C@]12C[C@H](OC)C(=O)C=C1O[C@@H](Cc1ccc3c(c1)OCO3)[C@H]2C	238743999	UECRXYJPHAONDL-JRRSEYKBSA-N	356.418	3.427	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897937	NNNWBBIMLFTPNA-BRWVUGGUSA-N	361.228	3.486	30	1	FGEF	
O=C(NCC1CCC(C(=O)NO)CC1)c1ccc(-c2ccccc2)cc1	13441424	HXPGPPGNBZMXGM-UHFFFAOYSA-N	352.434	3.395	30	1	FGEF	
N#Cc1csc(NC(=O)Cc2cccc3cnccc23)c1-c1ncn[nH]1	66077425	VINQLWACVZJJIO-UHFFFAOYSA-N	360.402	3.134	30	1	FGEF	
C=C1CC([C@]2(Cc3ccnnc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)C1	963635441	MXZXMTKGWHLQJQ-NYHFZMIOSA-N	365.477	3.432	30	1	FGEF	
CN(C)c1ccc([C@@H]2[C@H]3C=C[C@H](C3)[C@@]2(C#N)C(=O)O)c(Br)c1	12561348	XTYSSMRBGBHTIB-HTNFSKGQSA-N	361.239	3.399	30	1	FGEF	
COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C=C3Br)cc1	72176400	CURNKIZNEGIKFB-UHFFFAOYSA-N	361.147	3.020	30	1	FGEF	
CNC(=O)/C(CCCCCCC(=O)Nc1cnc2ccccc2c1)=N\O	71296799	CHAAQDIYRWNBGK-QJOMJCCJSA-N	356.426	3.090	30	1	FGEF	
O=S(=O)(N/N=C\C=C\c1ccccc1)c1ccc(Br)cc1	15985930	PHCSNSQVABGBHK-RPECDIRHSA-N	365.252	3.427	30	3	FGEF	
C[C@H]1CCC[C@@H](C)N1C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	169297363	WKKHOWMSVUDXPK-QMKFHLGVSA-N	365.861	3.369	30	1	FGEF	
CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@@H](CO)[C@H](C)O)C1	1857568431	UAGWQKAMYXGDGA-YRPNKDGESA-N	370.578	3.133	30	1	FGEF	
C=C1CC[C@H](C(C)C)C=CC[C@](C)(O)C[C@H](O)[C@H](O)C(=C)CC[C@@H]1O	2356418038	VWTJAPTYTKEMSK-IFLJBQAJSA-N	352.515	3.115	30	1	FGEF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC1=CC(=O)c2ccccc2C1=O	101104990	CNXFQUCBYNTHRX-SFHVURJKSA-N	356.466	3.116	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=C[C@@H]1O)CC[C@H](OC(=O)C=C[S@](C)=O)[C@@H]2C	2356615899	OVLGYAHWOSBKJJ-SZLJVFEYSA-N	352.496	3.110	30	1	FGEF	
COc1cc(/C=C2/OC(/C=C/c3ccc(O)cc3)=CC2=O)cc(O)c1O	210849111	FDIBBQOLLRZIHN-GSXYAURISA-N	352.342	3.350	30	1	FGEF	
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C	40939857	FTMKTNHRDXJCLC-DYVFJYSZSA-N	360.458	3.078	30	1	FGEF	
CCOC(=O)C/C(C)=N\N=c1[nH]c2ccccc2nc1Cc1ccccc1	473112055	COCXNKMOZZKBCT-IWIPYMOSSA-N	362.433	3.384	30	1	FGEF	
Cc1nc(N(C)c2cccc(OCCCC(=O)NO)c2)c2ccccc2n1	653722014	IUKJRZGPMZPMPK-UHFFFAOYSA-N	366.421	3.371	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCN(C)CC2)c1	587904710	UWXGJLCXRAPGIL-UHFFFAOYSA-N	368.864	3.136	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cnc1Cl	587881460	MHTMOCKQTCTLKH-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)cc1	1772579220	GIOYVKOLSMDLRF-GOSISDBHSA-N	351.431	3.395	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N(CCC)CCC)=C\CC[C@@]1(C)O[C@@H]21	1772648446	VOFRGGOGGZPKBQ-UZUZRIADSA-N	361.482	3.391	30	1	FGEF	
C[N+]1(C)CCN(c2ccc3cc(C#N)c4nc5ccccc5n4c3c2)CC1	169327404	ZJGVBRHZIRJSBY-UHFFFAOYSA-N	356.453	3.409	30	1	FGEF	
CCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1CC(O)=CC(=O)O1	100406276	ARGVINANGBOADS-IMBTUZDBSA-N	372.502	3.138	30	1	FGEF	biogenic,in-vitro
C=C(C)COC1=CC(=O)/C(=C2/NNC=C2Oc2ccccc2OCC)C=C1	100536645	WHEKLBQXUIHDEJ-LTGZKZEYSA-N	366.417	3.283	30	3	FGEF	
COC(=O)c1ccc(/C=C/C(=O)c2cc3ccc(O)cc3oc2=O)cc1	96937773	ALDMVOLRQHKRLE-RUDMXATFSA-N	350.326	3.181	30	1	FGEF	
Cc1nc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881567	QTOXLNRDDMVFPT-UHFFFAOYSA-N	368.651	3.456	30	1	FGEF	
O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2/C1=N\OC[C@@H]1CO1	1772615684	RLDMEKSLKHHWGR-LSGPFPFOSA-N	367.792	3.248	30	1	FGEF	
CC(=N)[C@@H](C#N)C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1	17888211	JXFAXZSAJRLLGU-LLVKDONJSA-N	366.349	3.179	30	1	FGEF	
COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)OC(=N)[C@@H]2C#N)c(OC)c1OC	169688797	IWZWEBRHULSCGE-KANYHAFZSA-N	370.405	3.196	30	1	FGEF	
COC(=O)C1=C(C)C2=CC(=O)c3c(O)c4c(c(O)c3[C@@]2(C)CC1)O[C@@H](C)C4	1857632694	XHLNDDRRQHEMDZ-FPVGNUTFSA-N	370.401	3.085	30	1	FGEF	
C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2CC[C@@]1(O)C3	102955246	VUMLJNVBCMSHNY-QLALSXEDSA-N	362.466	3.149	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N[C@H](C)C3CC3)n2)cc1	113414203	OSAOFYTXUBSHEH-HZPDHXFCSA-N	362.477	3.154	30	1	FGEF	
CC(NC(=O)CCn1c(=O)sc2ccccc21)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356733396	RQKIJZQSBJWPJR-XIKOKIGWSA-N	370.474	3.088	30	1	FGEF	
CCCCCCCCNS(=O)(=O)CCNCc1ccc(OC)cc1	72140881	KSEAXIGOJOKWHG-UHFFFAOYSA-N	356.532	3.065	30	3	FGEF	
Cc1nc(C(=O)N[C@]23CCC[C@](C#Cc4cnccn4)(CC2)C3)cs1	219455105	OYFQWGAOVSXFKN-RBUKOAKNSA-N	352.463	3.116	30	1	FGEF	
CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(O)cc2)c1)C(=O)O	45497234	MYQBWUXUDGPVBI-ORTNRGLGSA-N	357.406	3.365	30	1	FGEF	
COc1ccc2c(c1)[C@@]1(C=CC(C(C)C)=CC(=O)[C@@H]1O)N(C(C)C)CC2	962095285	YIXUGGSPWOAECS-FCHUYYIVSA-N	355.478	3.239	30	1	FGEF	
CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1	594838	VBXZLYYHFDVNEN-UHFFFAOYSA-N	374.379	3.091	30	1	FGEF	
CC(C)=CC[C@]12O[C@@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O	2356358648	TYKZWBVNTUNILB-NHCUHLMSSA-N	354.402	3.416	30	1	FGEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNC2CCC2)no1)NO	28701852	STXXGOLFIDISGZ-OAHLLOKOSA-N	364.490	3.441	30	1	FGEF	
C=CCCCCC[C@H](O)[C@H](OC(C)=O)[C@@H](C#CC#CCCC)OC(C)=O	2356381608	SIDIOVOTCJLDKL-HBMCJLEFSA-N	362.466	3.154	30	1	FGEF	
O=C1N=C(O)[C@H](O)N1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1	38796611	YFXHJOOGCZHBBQ-KUJOXMSCSA-N	353.256	3.010	30	1	FGEF	
C=C(C)[C@@H]1C[C@@]2(C)C(=C[C@H]1O)CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@@H]2C	34513523	OVLGYAHWOSBKJJ-XAPHTKGSSA-N	352.496	3.110	30	1	FGEF	
C=C(C)[C@H](CCC1=C[C@H](CC(C)=O)OC1=O)[C@@H](O)c1oc(C=O)cc1C	14693509	LCHNJWOFIRMMJY-RYQLBKOJSA-N	360.406	3.237	30	1	FGEF	biogenic
N#Cc1c(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2	195339893	VOSIPQAIPKUIDN-NSLUBLRVSA-N	356.447	3.350	30	1	FGEF	
N#Cc1cc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)ccc1F	149846953	QJXXZKPECLRWIE-QGZVFWFLSA-N	358.348	3.141	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cccc(OC(F)(F)F)c3[nH]2)C1=O	587038807	MDZXUVMSOKOTFP-SNVBAGLBSA-N	371.340	3.254	30	1	FGEF	
C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587272958	BPQQXWMTLSPSHN-QMMMGPOBSA-N	364.287	3.362	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(F)cccc1CC(=O)N(C)OC	587915135	JFIJPLLEIQBWAB-UHFFFAOYSA-N	361.800	3.450	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn(CC(=O)O)c1C	587914599	KJLTXZVFVYYCIM-UHFFFAOYSA-N	372.730	3.357	30	1	FGEF	
Nc1ccc(C#CCCN2CCC(O)(Cc3ccc(F)cc3)CC2)cc1	13798589	DNDXMHMLUZVSPN-UHFFFAOYSA-N	352.453	3.219	30	1	FGEF	
CCN1C(=O)N(CC)[C@H]2[C@@H]1N=C(SC)N2/N=C/C=C/c1ccccc1	1857642159	UYHXFSZAJFDGQE-AYNIPPMBSA-N	357.483	3.150	30	1	FGEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(OC(F)(F)F)cc1	2356302528	XRARFEGJBPPUIT-YDHLFZDLSA-N	368.355	3.477	30	1	FGEF	
C=C1CC[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@@H]2O[C@H]3O	2356332162	BQEWXAMCMSCDQX-DAHSGPHPSA-N	372.417	3.248	30	1	FGEF	
CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2ccccc2)c1	29044782	TUVKKBPRVDBWKZ-OPEKNORGSA-N	373.420	3.181	30	1	FGEF	
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)[C@H](CO)N(C)C1=O	105558591	QNQBPPQLRODXET-HMHJLHGTSA-N	373.493	3.021	30	1	FGEF	
Clc1cccc(C#CCSc2nsnc2C23CN4C[C@@H]2[C@H]3C4)c1	100829427	RFJAHAPHRGJPNN-ZIAGYGMSSA-N	359.907	3.148	30	1	FGEF	
CC(O)=CCC(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)O)=C[C@@]2(C)[C@H]1C	2356469591	SZDSURZVHOBVSW-MDAUSADESA-N	362.422	3.343	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)[C@H](C)[C@H]2c2ccoc2)[C@@]23CCC=C(C)[C@H]2[C@H]1OC3=O	2356608546	BCTZJXALSWLTGA-NQXQJNOJSA-N	354.402	3.175	30	1	FGEF	
COC(=O)[C@]1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)[C@@H]2C)CN1	33913685	UOOWXIRWAHGOBJ-GYCJOSAFSA-N	373.452	3.343	30	1	FGEF	
CC(C)N(CCCF)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43067590	XMUIAXAWPMRGSZ-QIAIEURZSA-N	371.840	3.176	30	1	FGEF	
CN1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(C(=O)NO)cc2)C1	84587219	NQDXNOGEPFSYNO-UHFFFAOYSA-N	369.852	3.450	30	1	FGEF	
N#Cc1cc(Cl)c2[nH]c(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)nc2c1	587269214	IMEYEPKWXACWQB-UHFFFAOYSA-N	365.740	3.244	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N(C)OC)c(Cl)n1	587910680	NEDOLAJREQGZGR-UHFFFAOYSA-N	365.216	3.430	30	1	FGEF	
COc1ccc(-c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)cc1O	587786670	NTCWWKYQEVZSDO-UHFFFAOYSA-N	368.356	3.144	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(-c2nc(=O)o[nH]2)ccc1OC	587900236	LBMHHJJBOUEZGN-UHFFFAOYSA-N	356.765	3.100	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)[nH]c(C(=O)CC#N)c1C)O2	587397980	ZPNCYTGEONAQJN-HXUWFJFHSA-N	351.406	3.499	30	1	FGEF	
CC(C)Oc1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1	587262053	MZZGGPOEMLFOOZ-UHFFFAOYSA-N	367.361	3.407	30	1	FGEF	
O=C[C@H](c1ccc(O)cc1)[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962765015	LVZHNGQPTYROOU-ZACQAIPSSA-N	363.335	3.062	30	1	FGEF	
COc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1OC	200837702	RQDWVMZUHNPMAS-UHFFFAOYSA-N	364.357	3.437	30	1	FGEF	
Cc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(Cl)cc1)C(=O)N2C	40407580	OCTTTXOIVAEFEE-HKWRFOASSA-N	358.854	3.316	30	1	FGEF	
N#Cc1cc(Cl)c2[nH]c(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2c1	587264373	MLQXTXMFGKWQMK-UHFFFAOYSA-N	357.713	3.495	30	1	FGEF	
NCCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882626	IMAWZQDXWNPNNE-UHFFFAOYSA-N	361.272	3.205	30	1	FGEF	
N#Cc1cccc2c1[C@]1(CC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971190	SRUXNXQKNZIHBG-KUHUBIRLSA-N	374.774	3.279	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C3=C[C@H](OC)OC3)[C@@H]12	2356297578	WJDXSSMUMBFJKH-HCXYKTFWSA-N	374.433	3.002	30	1	FGEF	
CC(C)(C)NC[C@@H](O)CO/N=C1\CCCOc2c1ccc1ccccc21	3961874	WCYXVLNUULLWSU-IHIJCHFRSA-N	356.466	3.482	30	1	FGEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@H](OC(=O)C(C)=CC)C[C@]2(C)O	2356546458	LLIQAQNZCRSYEJ-LKTQXZJLSA-N	360.450	3.089	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@]1(O)CC(=O)C(CO)=CC1=O	2356719378	WNDYBUMSCQZGJO-LVOPCWDJSA-N	360.494	3.367	30	1	FGEF	
CCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O	85976859	KPDNTYDVDDCAHZ-RTBURBONSA-N	368.470	3.251	30	1	FGEF	biogenic,in-vitro
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(CO)c1	587896286	PHPAYUCPTGYINW-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
COc1ccc(C/N=C(/NC#N)NCC23CC4CC(CC(C4)C2)C3)cc1	1772643382	RNCGYPCJLFTSSG-UHFFFAOYSA-N	352.482	3.428	30	1	FGEF	
N#C[C@H]1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1	103298447	LKEALVSMXXPYRO-HXUWFJFHSA-N	352.526	3.139	30	1	FGEF	
COC1=C[C@H](C(=O)NCc2ccccn2)[C@@H](C)[C@@H](c2ccccc2)CC1=O	66138220	RGTSJQGSLJMFMQ-SNRMKQJTSA-N	364.445	3.237	30	1	FGEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC[C@H](F)C3)[C@@H]2CC1	84711977	WKRMJUBFJICRIL-KKKYIMSDSA-N	351.462	3.256	30	1	FGEF	
CO[C@H]1C(=O)C2=C(C(=O)C=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@]12OC	238771358	WXOIGAVZFIKUTG-KSEOMHKRSA-N	374.477	3.217	30	1	FGEF	
C#CC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F	1376651	OQTQVNGFWZDOLM-FQEVSTJZSA-N	368.408	3.181	30	1	FGEF	
COc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@]45C3=CC(=O)c3[nH]cc(C)c35)cc2c1	6069547	LVLCODJACGOBHT-WHEQGISXSA-N	373.412	3.307	30	1	FGEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C	27620289	BXQWUMVTODIAKY-DLBZAZTESA-N	362.470	3.057	30	1	FGEF	
CCCCCCC/C=C/C(=O)N1[C@@H](O)[C@H]([C@@H](C)O)C(=O)[C@H]1CC(C)C	49888718	USPHRMIDXYGOBA-VPNXDRDYSA-N	353.503	3.045	30	1	FGEF	
C=C1c2cc3c(cc2C[C@@]12c1cc(OC)c(OC)cc1CCN2C)OCO3	238789865	ZUTBSSPTXSBALL-QFIPXVFZSA-N	365.429	3.385	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CC1	95667083	OLGQWMOQCRZOQB-VAMGGRTRSA-N	350.393	3.082	30	1	FGEF	
N#CN/C(=N/CCSc1ccccc1)NC[C@H]1CC[C@@H](c2cnc[nH]2)C1	653871633	MMZLYDNVAYWZLR-JKSUJKDBSA-N	368.510	3.102	30	1	FGEF	
C[C@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)Cc2ccc(F)cc2C(=O)O1	587171989	CXXGCSUEJHUOLU-QGZVFWFLSA-N	356.744	3.250	30	1	FGEF	
COC1=CC(=O)c2c(c(COc3ccc([N+](=O)[O-])c(C)c3)c(C)n2C)C1=O	169312255	JKDGBKFDJIGMGF-UHFFFAOYSA-N	370.361	3.038	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(OC)c2OC)c(OC)c1	5320585	UTJMJQDLFFHCNE-VQHVLOKHSA-N	374.389	3.331	30	1	FGEF	
CC1(COc2ccc(Cl)cc2NC(=O)Nc2cnc(C#N)cn2)COC1	6745071	PCXWBHWJIHAPAY-UHFFFAOYSA-N	373.800	3.061	30	1	FGEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2F)C1=O	80928511	YWJRWWVPYXVDQT-UHFFFAOYSA-N	360.406	3.475	30	1	FGEF	
N#C[C@H](Cc1ccc(C2CCCCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	221947263	KNZKXNBPYWSZCX-WOZUAGRISA-N	351.494	3.426	30	1	FGEF	
CCOC(=O)N1C(=O)C2(CCCCC2)N(c2ccc(C#N)cc2)C1=S	95872945	VLCNSXKLZAUGPU-UHFFFAOYSA-N	357.435	3.351	30	1	FGEF	
COc1cc([C@@H]2CC(=NO)C[C@@H](c3ccc(O)c(OC)c3)N2C)ccc1O	95558456	ZAJAHHBFJVMXQI-HOTGVXAUSA-N	372.421	3.453	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](C)(c1cc(C#N)c(S)nc1C)[C@@H](C2)C3=O	587452300	OBLKYIKNNUIBSJ-LIRRHRJNSA-N	352.415	3.222	30	1	FGEF	
COc1ccc2c(c1OC)[C@H](c1cnn3ccc(C#N)cc13)N(C)[C@@H](C)C2	962572836	QSYINHKXCRJTII-RBZFPXEDSA-N	362.433	3.189	30	1	FGEF	
Cc1nc2ccccc2c(=O)n1N/C=C1\C(=O)C=Cc2oc3c(c21)CCCC3	13127830	IDPPVPPUAKUBKE-FOWTUZBSSA-N	373.412	3.357	30	3	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C3C)/C=C(/C)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	13585405	AFBZZDSPQOILGX-UJHPVMNJSA-N	374.433	3.000	30	1	FGEF	
CC(C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cn1	113409077	SQXQCBBFBZOVLZ-MRXNPFEDSA-N	362.477	3.154	30	1	FGEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](S)Cc1ccccc1)C(=O)O	36153597	WTOUTMLLIMSOGX-KFKAGJAMSA-N	371.502	3.366	30	1	FGEF	
CC(=O)c1cc(C#Cc2cccc(NC(=O)C3CC3)c2)sc1NC(N)=O	72120160	QNOMKDSWBSGMEE-UHFFFAOYSA-N	367.430	3.190	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	95618843	BGEJDLFWYUUIAP-DPTGHIFKSA-N	360.494	3.055	30	1	FGEF	world
CC[C@@H]1OC=CC(=O)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587830469	FKSXIKCEJSXDKZ-NMDNHMNCSA-N	354.219	3.209	30	1	FGEF	
NC(N)=Nc1nc(-c2ccc(CNc3nc4ccccc4[nH]3)s2)cs1	15796001	CKJGKHXCUDWFDC-UHFFFAOYSA-N	369.479	3.265	30	1	FGEF	in-vivo
Cn1ncc2ccc(N3CCN(c4cncc5ccc(C#N)cc45)CC3)cc21	1857564128	QAAIOXRRBMXYHH-UHFFFAOYSA-N	368.444	3.320	30	1	FGEF	
CSc1nc(Oc2cccc(C)c2)cc(-n2nc(C)c(C#N)c2N)n1	1017660	SQVDMISSWWEURP-UHFFFAOYSA-N	352.423	3.247	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(OC)CC[C@@](C)(C[C@H](OCC(C)C)[C@@H]12)O3	2356427997	TXFDVQUHIULIQA-QBYKVAOYSA-N	350.455	3.387	30	1	FGEF	
O=C1CCCC2=C1[C@H](c1ccc(Cl)c(F)c1)C1=C(CCS1(=O)=O)N2	103303536	SKUUYDQIKBVSDE-HNNXBMFYSA-N	367.829	3.203	30	1	FGEF	
Cc1cc2nc(SC/C(O)=N/c3ccc4c(c3)OCO4)n(C)c(O)c-2n1	103688420	MXYFNMFZFMIELJ-UHFFFAOYSA-N	372.406	3.043	30	1	FGEF	
Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1ccc4ccccc4n1)C3=CC2=O	27657200	XWVRYQHKFGMMAD-PEBXRYMYSA-N	355.397	3.365	30	1	FGEF	
CC[C@@H]1OC(=O)[C@H](C)C(=O)C(C)=C[C@H](C)C[C@H](C)C(=O)C=C[C@]1(C)O	2356549728	IUDAFVFBMHXFER-ZRWYVAJQSA-N	350.455	3.012	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)c2c(coc2C3=O)[C@H](O)[C@@H]2O[C@H]21	2356719864	JQHSHPAZNWYGEU-DTNMINTISA-N	368.429	3.260	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H](c2ccc(O)cc2O)CO3)O1	14825557	MWILFHFRKVPOMC-HIFRSBDPSA-N	354.358	3.042	30	1	FGEF	biogenic
COc1ccc(-c2nnc3ccc(C#Cc4cccnc4)cn23)cc1OC	82082826	CBOMTMLMGJMFGK-UHFFFAOYSA-N	356.385	3.208	30	1	FGEF	
N#Cc1cc2nc(-c3cnn4cccc(Br)c34)[nH]c2cc1C#N	587007477	ZEMGIXGJNBTBSB-UHFFFAOYSA-N	363.178	3.383	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sccc1C(=O)O	587896880	RADHTKCQYLHBOH-UHFFFAOYSA-N	368.241	3.464	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@](C)(CC(=O)O)[C@@H]1CCC(C)=C(C)C(=O)O	2356652003	KZCDZOUEHCXSSP-FWBKQUHXSA-N	364.438	3.422	30	1	FGEF	
C=CCN1C(=O)c2n[nH]c(COC)c2[C@H]1c1cccc(C(F)(F)F)c1	199729128	CFNLTCUCFHJNLS-OAHLLOKOSA-N	351.328	3.306	30	3	FGEF	
COc1ccc2cc(-c3cn(CCCCCC(=O)NO)nn3)ccc2c1	40916205	LZEMGHTYCJXNLM-UHFFFAOYSA-N	354.410	3.173	30	1	FGEF	
CN1CCN(C)/C(=N/c2cc(F)c(F)cc2C(=O)Nc2ccccc2)C1	299833058	HHWQACWELJHXAV-PTGBLXJZSA-N	358.392	3.124	30	1	FGEF	
CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1	587882194	OTUMCODDRCHMPE-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ocnc2c1	587888074	FXURRNSPUPVGAK-UHFFFAOYSA-N	360.200	3.240	30	1	FGEF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587232054	RYMLPLKQFOZTGG-OLZOCXBDSA-N	360.845	3.124	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1CN1CCN(C)CC1	587901477	FAHDIEJFSMJRJH-UHFFFAOYSA-N	354.881	3.496	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O	587434713	ZFTBJDIBOHQCTK-KXBFYZLASA-N	350.330	3.160	30	1	FGEF	
COc1ccc2c(c1OC)[C@@H](c1cnn3ccc(C#N)cc13)N(C)[C@@H](C)C2	962572844	QSYINHKXCRJTII-RNODOKPDSA-N	362.433	3.189	30	1	FGEF	
O=C(O)CN/C(=N\c1cc(Cl)cc(Cl)c1)NCc1ccccc1	26569793	JAWZPSGNTRAKDB-UHFFFAOYSA-N	352.221	3.445	30	1	FGEF	
CSC[C@](O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F	28107927	RICXBNICVRUZNL-NSHDSACASA-N	372.290	3.172	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12)C=C3C	2356447677	AFBZZDSPQOILGX-XNXCGYLDSA-N	374.433	3.000	30	1	FGEF	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNC(N)=S)CC[C@H]12	2356734039	MOQTVGQHEGMMDS-VNXBCOTQSA-N	361.555	3.499	30	1	FGEF	
COC(=O)COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C=O	587901968	CASXXQFAUUKJCC-UHFFFAOYSA-N	358.777	3.113	30	1	FGEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C#N	587889965	IFFMFBQRRBIVLS-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
CCCCCCCCc1ccc(CO[C@@H]2C[C@@H](CO)N(C(=N)N)C2)cc1	1857568880	WQRPNDMRRAULNV-VQTJNVASSA-N	361.530	3.435	30	1	FGEF	
CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccccc1	28825127	OICXGVDCXUDGKS-UHFFFAOYSA-N	350.462	3.272	30	1	FGEF	in-vitro
N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12	139424641	MIEQIOYZKJJFLN-UHFFFAOYSA-N	355.401	3.486	30	1	FGEF	
NCCc1cccc(C#Cc2ccc(C#Cc3cccc(CCN)c3)cc2)c1	261123709	JXWAMFIRXRHOIS-UHFFFAOYSA-N	364.492	3.489	30	1	FGEF	
C[C@@H]1Oc2c(O)c3c(c(O)c2[C@H]1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]13C	64558999	ZBOBUWDPMWUBSY-RMWGXZMISA-N	360.406	3.388	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1n[nH]cc1I	587917941	WRSDGRCPHDXBCD-UHFFFAOYSA-N	358.566	3.076	30	1	FGEF	
CSc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587896308	KSJICFXGJIWNFF-UHFFFAOYSA-N	366.273	3.216	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ncc(Br)nc1C=O	587913349	QJHPCQJBEOHSTN-UHFFFAOYSA-N	351.587	3.113	30	1	FGEF	
CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCC#N	4153297	RTCPYWOPNVLXFV-SJLPKXTDSA-N	369.446	3.268	30	1	FGEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C(C)(C)C	27622380	GUTPZCPDWPGDBH-DLBZAZTESA-N	362.470	3.057	30	1	FGEF	
C=CCNC(=O)[C@](C=C)(CC)N(C(=O)c1cccnc1)C1CCCCC1	28953392	MYQLCNQQQZQVIK-NRFANRHFSA-N	355.482	3.494	30	1	FGEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C	2356553494	CGPVZAXPDUNVCK-ZSBHCFGVSA-N	358.434	3.090	30	1	FGEF	
C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)C(=CC)COC(C)=O	2356635230	XHWUNPZPNDRXBE-RTBURBONSA-N	358.390	3.320	30	1	FGEF	
CCc1nc2c(o1)C(=O)C(Nc1cccc(F)c1)=C(Br)C2=O	45335707	SGHNSQPIQRENHL-UHFFFAOYSA-N	365.158	3.474	30	1	FGEF	
C=C[C@]1(C)O[C@@]2(C)CC[C@H](C(C)(C)C(=O)O)[C@@](C)(CC(=O)O)[C@@H]2C[C@@H]1O	95911469	XIFSGBXERHTHHK-XMUHMHRVSA-N	368.470	3.089	30	1	FGEF	biogenic,in-vitro
COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1O	653793249	OGLCSQUVPUFRLX-KPKJPENVSA-N	356.374	3.249	30	1	FGEF	
CCCc1c(O)ccc2c1O[C@@](CC#N)(c1c(C)nn(C)c1C)CC2=O	587476189	QECOUAIFBNEGPP-HXUWFJFHSA-N	353.422	3.469	30	1	FGEF	
O=C(O)/C=C/C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	5808420	KGFHMFSOQMFJEI-KOJGVXFKSA-N	373.408	3.206	30	1	FGEF	
Cc1[nH]nc2c1[C@@H](c1ccc(OC(=O)c3ccco3)cc1)[C@@H](C#N)C(=N)O2	169690975	AWIGPGVAAAGGIV-CJNGLKHVSA-N	362.345	3.172	30	1	FGEF	
CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1	169725493	UUNRZXKOFRXNBW-KRWDZBQOSA-N	368.364	3.337	30	1	FGEF	
COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)NO)C[C@@H]3C2)cc1OC(C)C	100773079	ZFSNOVAGVJZIOT-HZNRYEECSA-N	358.438	3.185	30	1	FGEF	
Cc1nn(-c2ccc(F)cc2)c(O)c1CCC(=O)Nc1ccc(C#N)cc1	103633999	QTUXWXIHFGSSPD-UHFFFAOYSA-N	364.380	3.468	30	1	FGEF	
CCCCCCC/C=C/C(=O)N1[C@H](CC(C)C)C(=O)[C@@H]([C@@H](C)O)[C@H]1O	49888720	USPHRMIDXYGOBA-CLLBOCSGSA-N	353.503	3.045	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(O)n[nH]c2c1	587885572	PFMXYAPXQVFWMA-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1	5519570	PYQXVPUBSSDVCT-RQZCQDPDSA-N	356.363	3.194	30	1	FGEF	
COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(F)cc3F)O[C@@H]2CO)cc1	7992568	QWSXXVLWKGHNHH-IOMROCGXSA-N	372.367	3.088	30	1	FGEF	
COc1cc(C#Cc2[nH]nc3c2Cc2cc(OC)c(OC)cc2-3)ccc1O	28954390	MPWLZTAOZDBWMH-UHFFFAOYSA-N	362.385	3.112	30	1	FGEF	in-vitro
Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C#N)c3)CC2)c1	95570926	PWSWDWCUKVEFHR-UHFFFAOYSA-N	351.479	3.089	30	1	FGEF	
CNCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1	587890610	OWUCECOGGWFMCV-UHFFFAOYSA-N	351.233	3.016	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=C[C@@H](C(=O)O)N(c2ccc(C)cc2)N1	587912099	GIHXRFNBEBAQJT-SFHVURJKSA-N	368.820	3.370	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(c1ccccc1Br)O2	587378231	STDDCKYMJDYZTR-KRWDZBQOSA-N	360.207	3.399	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)nc1	587887503	PKUSSJXPYVAQGZ-UHFFFAOYSA-N	354.624	3.147	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)O	587879751	HTNAZCVLYSKCPA-UHFFFAOYSA-N	362.212	3.402	30	1	FGEF	
CN1CCc2c(c3ccccc3n2Cc2ccc(/C=C/C(=O)NO)cc2)C1	1772570956	RASYOKNLFDNVTL-ZHACJKMWSA-N	361.445	3.196	30	1	FGEF	
CCOC(=O)CN1C=CC(=C(O)N=NC=C2C=C(Cl)C=CC2=O)C=C1	1857567226	BGFHGQDKPPPKAE-UHFFFAOYSA-N	361.785	3.260	30	1	FGEF	
C[C@H]1CC/C(=N/Nc2cccc3ccccc23)c2ncc(C(=O)O)c(=O)n21	100761320	SGGBSWKURBQYFS-WIDXYARISA-N	362.389	3.266	30	1	FGEF	
N#CCCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O	26508717	RRCCFRQCCJOFPS-WOJBJXKFSA-N	364.445	3.209	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N(C)CC(C)C)n2)cc1	113414193	DBVVYSHMAJQRMY-KRWDZBQOSA-N	364.493	3.036	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H](O)CCC(C)=CCC=C(C)[C@H](O)C1	2356543449	NULPWFRFJXKLME-BNDYYXHWSA-N	366.498	3.051	30	1	FGEF	
CC(NCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C	2356754268	RDFNRVHPWNOKND-FQZPYLGXSA-N	356.510	3.204	30	1	FGEF	
C=C(C)[C@H](C)[C@@H]1C=CCC[C@@H]2O[C@H]2[C@H]2CC(=C)[C@H](C)[C@@](O)(CC(=O)O1)O2	2356798980	TVKUHAFKZHVVBS-JHQGUCBUSA-N	362.466	3.288	30	1	FGEF	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H]([C@@H](C)CC)N2	73197048	RNSOUHHDODDYEH-RFUYNDQBSA-N	369.509	3.491	30	1	FGEF	
CN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1ccccc1-2	95596321	YQANUQAHLBEXHV-UHFFFAOYSA-N	357.413	3.036	30	1	FGEF	
CC(C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)[C@H](O)CC[C@]12C	85925742	BKRYNIDYZDMZFQ-YBYGRFCBSA-N	362.422	3.374	30	1	FGEF	biogenic
CCCC[C@]1(CC#N)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962630024	HCJXBCVQZCQXPS-GDBMZVCRSA-N	356.344	3.483	30	1	FGEF	
O=C1CS/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2cccs2)N1	103171275	OEXQKXMVMRXWAZ-NVMNQCDNSA-N	367.459	3.154	30	1	FGEF	
COC1=CC(=O)C[C@H]2/C=C/c3ccc4c(c3CN/C=C(\O)[C@H]12)O[C@@H](C)O4	238759800	SPOGIZLQHQHSKI-WQBZEFRCSA-N	355.390	3.055	30	1	FGEF	
CCCCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21	653714213	WNIQYMDYFOGHGZ-UHFFFAOYSA-N	356.393	3.100	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C/c4ccc(C#N)cc4)ncnc32)c1	14946198	MZICMPDADKBSMT-BHGWPJFGSA-N	369.388	3.142	30	1	FGEF	
C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(C)C)cc2)CC1	28760302	ZLRXCJAKKMCEBR-QFIPXVFZSA-N	363.505	3.281	30	1	FGEF	
CN1C(=O)C(c2ccc(C#N)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2	473130599	LCHFWNHNQFPLOB-UHFFFAOYSA-N	352.393	3.375	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc([N+](=O)[O-])cn2)c1	587908797	CAAPWOPOZZRFHL-UHFFFAOYSA-N	354.753	3.237	30	1	FGEF	
Cc1c([N+](=O)[O-])cnn1[C@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587267851	SJRICXUXHUBGRL-MRVPVSSYSA-N	364.287	3.476	30	1	FGEF	
N#Cc1cc(F)ccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587158074	IOTXSGDQQFLFIS-UHFFFAOYSA-N	360.352	3.300	30	1	FGEF	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2N1	587122985	FMICAMIUQLIICZ-RTHLEPHNSA-N	371.326	3.477	30	1	FGEF	
O=C(Cc1nccc2c1[nH]c1ccccc12)O[C@@H]1C#CCSCC#C/C=C\1	5742115	BZCUPYKJHDGJMZ-AKDFZNLCSA-N	372.449	3.480	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	14819168	YSOKENZJQWPLRA-IUYMFKLXSA-N	354.402	3.482	30	3	FGEF	
COc1c(OC[C@H]2O[C@]2(C)C[C@@H](O)C=C(C)C)ccc2ccc(=O)oc12	15047311	NUKZWBOOWJIMRV-YYFZDKIDSA-N	360.406	3.055	30	1	FGEF	
CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCC#N	4153300	RTCPYWOPNVLXFV-FUHWJXTLSA-N	369.446	3.268	30	1	FGEF	
CCOC(=O)C1=C(Nc2ccc(Br)cc2C)SCC1=O	101701200	YTRJXBKZFADVIR-UHFFFAOYSA-N	356.241	3.260	30	1	FGEF	
CO/N=C1\c2cc(OC)ccc2-c2c(N3CCNCC3)nc3ccccc3c21	29055521	SLPVUOVUFXMZLT-NJNXFGOHSA-N	374.444	3.032	30	1	FGEF	
CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1	82073275	CTCOGXKEDLLHLK-QGZVFWFLSA-N	368.458	3.371	30	1	FGEF	
O=C(Cc1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO	45285274	YYBFXMXFWMJGLB-UHFFFAOYSA-N	367.426	3.234	30	1	FGEF	
O=CC(C=O)c1ccc(-c2nc3cc(Cl)cc(F)c3[nH]2)cc1[N+](=O)[O-]	587262560	XFKCPQNTUXBLJP-UHFFFAOYSA-N	361.716	3.412	30	1	FGEF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12c1ccccc1OC(=O)[C@H]2[N+](=O)[O-]	963244237	VQHILSSAEASAOC-MMACOIQUSA-N	366.417	3.151	30	1	FGEF	
C[N+]1(C)CCN(c2c(C#N)c3nc4ccccc4n3c3ccccc23)CC1	169331984	PDOZKOWMPXDXDF-UHFFFAOYSA-N	356.453	3.409	30	1	FGEF	
C[C@@H](NC/N=C/c1ccc(C(N)=O)c(F)c1)c1ccc2ncccc2c1	1857603897	IERQRQDIOPASON-HJQVIKLGSA-N	350.397	3.200	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/CCC)[C@]4(CO4)[C@@H]3C[C@H]12	1857773798	YJGILFIZILERHE-JFFGYLGSSA-N	360.450	3.331	30	1	FGEF	
O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1CC(F)(F)F	103281871	PPAOEHGGJRNCJR-UHFFFAOYSA-N	359.101	3.158	30	1	FGEF	
O=C1C=C[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]([C@@H]2O[C@@H]2c2ccccc2)O1	2356642776	SXDWURVOACIILU-HLRQEUIKSA-N	362.381	3.233	30	1	FGEF	
N#CCc1cccc(C#Cc2csc(I)n2)c1	66066181	KLVPDDQXDFBDPT-UHFFFAOYSA-N	350.184	3.214	30	1	FGEF	
COC1=C/C(=N\O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	45498757	OVQUIBVMVDMJJI-MVDOQPSKSA-N	367.785	3.071	30	1	FGEF	
C=CCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCCC1	95583348	CKZVFSLUIMWYHN-INIZCTEOSA-N	363.465	3.310	30	1	FGEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O	587881416	XFWCJBXNDHMIST-UHFFFAOYSA-N	361.228	3.099	30	1	FGEF	
C#CCN1CCC[C@H](CN(CCOC)C(=O)c2ccc3ccccc3c2)C1	584904999	FTXYXGOUTSVXAQ-IBGZPJMESA-N	364.489	3.274	30	1	FGEF	in-vitro
C[C@@H]1OC=CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587348965	FGFSVOQZNOJQQH-WLJAHRKQSA-N	354.333	3.131	30	1	FGEF	
N#Cc1cc(-c2nc3ccc(I)cc3[nH]2)ccc1O	587187623	HQANOWNWPKCLEW-UHFFFAOYSA-N	361.142	3.412	30	1	FGEF	
CO[C@@]12CCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C	26936538	QJSUFVDBYKKKFH-GWXRNADZSA-N	360.498	3.213	30	1	FGEF	
CC(=O)O[C@@H]1C(=O)[C@H](C(C)C)[C@]2(C)CC[C@]3(C)CCC(=O)C4=C3[C@H](OC4)[C@@H]12	2356642864	XQIBTIXDSJXXGX-PQFIYUSLSA-N	374.477	3.254	30	1	FGEF	
Cn1c(O)c(C(=O)C=Cc2cccc([N+](=O)[O-])c2)c(=O)c2ccccc21	2356828316	BDMVUMZRBKVANQ-UHFFFAOYSA-N	350.330	3.048	30	1	FGEF	
C=C(C)[C@@H](OC(=O)CC(C)C)[C@H](O)c1c(OC)ccc2ccc(=O)oc12	14611074	WQQMKMAPSKCSDK-RTBURBONSA-N	360.406	3.369	30	1	FGEF	biogenic
C=CCc1cccc2nc(-c3nccnc3I)[nH]c12	587186680	OQHLTKOMWQHZER-UHFFFAOYSA-N	362.174	3.353	30	1	FGEF	
CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@]3(C1=O)C2=O	103557544	CFHAUVDSEYXYMD-CUUCYKDWSA-N	362.466	3.005	30	1	FGEF	biogenic,in-vitro
C=CC[C@@H]1[C@H]2C[C@@H](CN1C)[C@@H]1CCCCN1[C@H]2C1=CN(C(C)=O)CCC1	2356396517	NGYQGPQSBNFVQF-PPGORRQASA-N	357.542	3.262	30	1	FGEF	
C[C@H](O)Cc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C	2356761980	PKOZQMLYFYSDSD-LXGOIASLSA-N	362.422	3.203	30	1	FGEF	
C=CCCCCCCCCCC[C@@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O	3951174	ALOMKPFWZVIIET-KSSFIOAISA-N	358.431	3.065	30	1	FGEF	biogenic
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc3c(ccn3CCO)c2)cc1	142339907	AQHYVVINTRASSE-KRWDZBQOSA-N	360.457	3.101	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(OC)CC[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	238745283	TXFDVQUHIULIQA-KMPYGETESA-N	350.455	3.387	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)([C@H]1CCN1C(=O)OC(C)(C)C)O2	587392458	AFDLHQMBUSOXEW-UZLBHIALSA-N	371.437	3.204	30	1	FGEF	
COc1cccc([C@H](NCc2cccc(C(F)(F)F)c2)C(=O)NO)c1	28767889	IYKKEQAOCAUDMF-HNNXBMFYSA-N	354.328	3.050	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(C)=O)[C@@H]2CO1	2356512668	AYCHHMYWQIVWMV-PMVWVRLTSA-N	360.450	3.257	30	1	FGEF	
Cc1ccc(/C(=N/O)NCCN2CCCC2)c(OCc2ccccc2C)n1	72181708	SKQXNXISBYZDSX-UHFFFAOYSA-N	368.481	3.099	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCC1	95871937	MBVIIFJNVBZECO-HKBOAZHASA-N	364.420	3.472	30	1	FGEF	
CC(C)OC(=O)[C@@H]1O[C@H](CCCCOCc2ccccc2)[C@H](C)[C@H]2O[C@@H]12	253673060	CFKIBUQVPQUOLY-CJSSEVFESA-N	362.466	3.496	30	1	FGEF	
CCc1c(C)c(C#N)c2nc3ccc(N4CCOCC4)cc3n2c1OC	621431742	DCSKOVWDXWDWEQ-UHFFFAOYSA-N	350.422	3.075	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)c(C=O)n1	587913558	WPDCZLLPOMBNQO-UHFFFAOYSA-N	351.587	3.113	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CNCC2	587887818	BFJBCELBIQAJPB-UHFFFAOYSA-N	373.283	3.350	30	1	FGEF	
N#Cc1c(F)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896445	UNCNOKZCKGBABP-UHFFFAOYSA-N	362.191	3.110	30	1	FGEF	
COC(=O)[C@H]1[C@@H](OC(=O)Nc2cccc(N=[N+]=[N-])c2)C[C@H]2CC[C@H]1N2C	169370304	ATORMUMQHOYICG-APIJFGDWSA-N	359.386	3.201	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(OCC(=O)O)cc1	200834242	RILUBQAGIICFSD-UHFFFAOYSA-N	362.341	3.178	30	1	FGEF	
CCNc1nc(Nc2cc(C(C)(C)C#N)nn2C)ncc1C(F)(F)F	103260616	VOYMESKNLYKTRG-UHFFFAOYSA-N	353.352	3.205	30	1	FGEF	
C=CC[C@]12CC=CC(=O)[C@]1(O)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	2356679361	QVEDXFLSTDBEMG-NDKINLCJSA-N	374.433	3.200	30	1	FGEF	
O=C(O)CCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](O)CCCC(=O)O	85588829	VLMCDTMNMDDMLC-NZXMSVEXSA-N	364.438	3.431	30	1	FGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1ccc2c(C[C@@H](N)C(=O)O)c[nH]c2c1	587907000	BTCVHWBOHBRDGL-QGZVFWFLSA-N	368.820	3.184	30	1	FGEF	
C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C/[C@@H](C)C1	5932920	MRDSIEAKMVLPRW-PWIIXOMXSA-N	364.482	3.116	30	1	FGEF	in-vitro
C[C@H](O)CCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O	2356387739	GLZQRQRHUIYONC-MHORFTMASA-N	352.471	3.251	30	1	FGEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@@H](O)C2=CO1	2356415134	AUHGRWWWSINDLF-PZJWPPBQSA-N	356.418	3.423	30	1	FGEF	
O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)S1	95573690	JQHLZFWNJHIITN-WIXUPIFPSA-N	367.382	3.318	30	1	FGEF	
Cc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1	473249659	XTUFFCCFMSPHIJ-UHFFFAOYSA-N	359.389	3.143	30	1	FGEF	
Cc1cc(C)c(NN=C2CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	299809180	HMFZQFDQRMYRTB-CYBMUJFWSA-N	354.410	3.038	30	1	FGEF	
COC(=O)c1cc(N=C2NC(=O)/C(=C/c3ccc(F)cc3)S2)ccc1O	653735991	IPFPOFBEQYAYFS-NVNXTCNLSA-N	372.377	3.210	30	1	FGEF	
C#CCN1C(=O)COc2ccc(C#Cc3cc(Cl)ccc3OC)cc21	587909508	YGBFWVBIJVKPII-UHFFFAOYSA-N	351.789	3.107	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2nnc(C(=O)O)c2C)cc1	587907726	OXPKTUUXTKCYKT-UHFFFAOYSA-N	367.792	3.336	30	1	FGEF	
Cc1cccc(OCC(COc2cccc(C)c2)OS(C)(=O)=O)c1	2178320145	LCYBDKUSRXIELW-UHFFFAOYSA-N	350.436	3.106	30	1	FGEF	
CC(C)C(=O)Nc1nc(O)c2nc(-c3ccc(N=[N+]=[N-])cc3)cnc2n1	13474424	JLTIZBFMSOTASW-UHFFFAOYSA-N	350.342	3.329	30	1	FGEF	
C=C1CCN([C@@H](C)C(=O)NCCCCCC)S(=O)(=O)c2ccccc21	13660018	SAWWLHLSOTZOPM-INIZCTEOSA-N	364.511	3.179	30	3	FGEF	
COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)C(C)(C)C3	169326990	NQICVZWEESCIRL-UHFFFAOYSA-N	369.396	3.398	30	1	FGEF	
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC	29414786	RJZRUYCFCPENNB-BONMCKKKSA-N	366.498	3.340	30	1	FGEF	
CC1=C[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@H]4[C@@]3(C)CCC[C@@]4(C)CO)O[C@H]2C1=O	2356446775	FAIIGEDAADKTII-BCBLRFMSSA-N	360.494	3.175	30	1	FGEF	
C=C1C(=O)C[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356620531	WAMOPMAJDMPPBW-HIUUTZCYSA-N	356.418	3.218	30	1	FGEF	
COC(=O)C1=CC(=O)C[C@@H]2[C@@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C	85693120	QHMGEKQGRQJZHR-WVEMUNHJSA-N	372.417	3.379	30	1	FGEF	
CCC#CCN1CCC[C@@H]1CNC(=O)Oc1ccc(Br)cc1	84712785	PEQYRFINNNXPAY-OAHLLOKOSA-N	365.271	3.415	30	1	FGEF	
C=C1C(=O)O[C@H]2C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]12	238741161	YWYUTUNHZMPPNO-QBKDGXDVSA-N	374.477	3.169	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-n1cc(C(=O)O)nn1	587902610	IICUCBJBDJQXDW-UHFFFAOYSA-N	353.765	3.027	30	1	FGEF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1)C(=O)O	29545025	KMDATCKYERUNCW-LZQZEXGQSA-N	371.502	3.366	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)C[C@@H](C(C)(C)O)O2	2356575524	QPOYBNQNDNYUEU-SFHVURJKSA-N	370.401	3.077	30	1	FGEF	
Cc1cc(C)c(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(C)c1	39425245	XKUSVKBTJPDEHE-SYPKWCCASA-N	354.410	3.038	30	1	FGEF	
CCN(C1=CC(=O)c2c(C(=O)OC)c(C)nc(C)c2C1=O)c1ccccc1	40951708	KDSKRLOGTVNQBZ-UHFFFAOYSA-N	364.401	3.274	30	1	FGEF	
C[C@H](C#N)c1cccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1	587187467	HTCCTCHIKVDPLK-GFCCVEGCSA-N	354.435	3.107	30	1	FGEF	
Cc1cc(Cl)ccc1OCCCc1nc2nc(C#N)c(C#N)nc2[nH]1	587066335	LHRPFAIIRKEKGO-UHFFFAOYSA-N	352.785	3.070	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=CC(=O)N(Cc2ccccc2)C1=O	587912045	DTDXSAUZSJBLNE-UHFFFAOYSA-N	351.789	3.196	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cn(C)c1=O	587912333	FINHHRLIPFNRBX-UHFFFAOYSA-N	352.615	3.210	30	1	FGEF	
Cc1nsc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N	587898410	HSXWQRHZRBECDB-UHFFFAOYSA-N	364.257	3.340	30	1	FGEF	
C=C1c2ccc3c(c2C[C@@]12c1cc(OC)c(OC)cc1CCN2C)OCO3	14616087	JRHBRSNGMLYULO-QFIPXVFZSA-N	365.429	3.385	30	1	FGEF	biogenic,in-vitro
N#C[C@@H](C(=O)COC(=O)c1ccccc1O)c1nc2ccccc2s1	17779729	PGJISQOYNVAVHP-LBPRGKRZSA-N	352.371	3.035	30	1	FGEF	
CCCCCC(=O)/C=C/[C@H]1[C@H](C/C=C/CCCC(=O)O)C(=O)C[C@H]1O	100035234	YRTJDWROBKPZNV-DYTRGIJQSA-N	350.455	3.459	30	1	FGEF	in-vivo
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@@](C=O)(CC(=O)c2ccoc2)[C@@H]1C	2356570591	PAKQVNKBWMVVTD-MSXSVOPTSA-N	374.433	3.193	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1	2356613288	GJRRBURMULHWIH-MYBNSGEKSA-N	352.858	3.253	30	1	FGEF	
N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1	95897534	SZGIAZFJUSIEGL-HBMCJLEFSA-N	364.420	3.472	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(F)c(Br)c[nH]c1=N	587915614	QOCIFDGOMUQDBC-UHFFFAOYSA-N	355.594	3.458	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1	587918078	ZNRPSVHWVGTWHO-UHFFFAOYSA-N	365.794	3.060	30	1	FGEF	
Cc1nccn1CCCCCN/C(=N\C#N)NCCSc1ccccc1	169327581	PMTLJEUKNBQARC-UHFFFAOYSA-N	370.526	3.170	30	1	FGEF	
COc1cc(/C=N\N=c2\cc(C)[nH]c3ccccc23)cc(OC)c1OC	33932490	MMDRJXPEOAWMAA-MTJSOVHGSA-N	351.406	3.437	30	1	FGEF	
N#CC1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1	72318357	HEQACRRBIKQELW-UHFFFAOYSA-N	370.460	3.369	30	1	FGEF	
O/N=C/c1cc[n+](CCCCCCCCC[n+]2ccc(/C=N/O)cc2)cc1	40565086	BJUXJFCPBGTJRD-UHFFFAOYSA-P	370.497	3.309	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cccc1O	587879455	DWQGQDOYZJNHLB-UHFFFAOYSA-N	350.201	3.115	30	1	FGEF	
COc1ccc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587386031	HINJZJSLXLFTFC-HXUWFJFHSA-N	352.390	3.369	30	1	FGEF	
COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C#N)c2cc1OC	169704838	FLKCOQVAEKANBL-UHFFFAOYSA-N	355.357	3.470	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)c1ccoc1)C/C(C)=C/CC[C@@]1(C)O[C@H]21	156773924	WHPSRZJBRNMPGG-YCKYJHIISA-N	358.390	3.191	30	1	FGEF	biogenic
CC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1	40865439	VANJHJLXOWKZKA-DOMZBBRYSA-N	355.525	3.179	30	1	FGEF	
O=C(NO)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cn2)s1	40764297	SLUPFGOMEYGYGB-UHFFFAOYSA-N	365.458	3.487	30	1	FGEF	
CC(C)OC(=O)[C@@H]1O[C@H](CCCCOCc2ccccc2)[C@H](C)[C@@H]2O[C@@H]21	253673054	CFKIBUQVPQUOLY-AXDKOMKPSA-N	362.466	3.496	30	1	FGEF	
O=Cc1cccc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879908	KGPQTXSFGMAEDW-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(N)c([N+](=O)[O-])c1	587900196	MOYMJCWBOKZGAJ-UHFFFAOYSA-N	360.753	3.025	30	1	FGEF	
CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@@]2(C)[C@@H]1C	2356385122	SMMJMIYMTKDUOP-FXHACXQTSA-N	350.480	3.418	30	1	FGEF	
O=C1C=C(NCCc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ncccc21	103234353	PMIABBBTRIAFJE-UHFFFAOYSA-N	363.200	3.189	30	1	FGEF	
COc1ccc2c(c1OC)[C@@H](C#N)N1CCc3cc4c(cc3C1=C2)OCO4	26024698	FTAIGVDMVHCGJY-MRXNPFEDSA-N	362.385	3.367	30	1	FGEF	
COC(=O)C1CCN(/C(=N\O)c2ccc(Oc3cccc(F)c3)nc2)CC1	72185339	LHLNERRNTAJYHA-PYCFMQQDSA-N	373.384	3.034	30	1	FGEF	
CCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O	85584398	IRRNJKVWWBHIHN-MISYRCLQSA-N	354.487	3.460	30	1	FGEF	biogenic,in-vitro
C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@@H](O)C2=CO1	198586157	AUHGRWWWSINDLF-PIYBKPHJSA-N	356.418	3.423	30	1	FGEF	
N#Cc1cc(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)ccn1	142914675	JDABOMNBVNHXEX-UHFFFAOYSA-N	359.267	3.274	30	1	FGEF	
N#Cc1nc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2nc1C#N	587956142	VXQRSAUXLDXHMU-INIZCTEOSA-N	350.385	3.471	30	1	FGEF	
Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)no1	587587990	QWECIOGXTCSCLX-YLJYHZDGSA-N	362.341	3.459	30	1	FGEF	
O=C(O)C(=O)/C=C(\O)c1cccc(OCc2cc(-c3ccccc3)on2)c1	101026403	KPBCMMDTNOQPAY-BOPFTXTBSA-N	365.341	3.473	30	1	FGEF	
CC=C(C)C(=O)OC[C@@]1(c2cc(OC)c(C)cc2OC(=O)C(C)C)CO1	2356447698	ATYKZBMNUSDZPQ-FQEVSTJZSA-N	362.422	3.300	30	1	FGEF	
O=C(CCCC[C@@H](OCc1ccccc1)C(=O)Nc1ccccc1)NO	28956665	DGQYQVJKMZAQBV-GOSISDBHSA-N	356.422	3.276	30	1	FGEF	in-vivo
C[C@@H]1CN(c2ncccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2	96272409	NRZGQAOABPQMJB-NOCBQHASSA-N	364.493	3.207	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]1CO	95898266	NYKFFZXKZNVNOG-AQNXPRMDSA-N	367.424	3.265	30	1	FGEF	
C[C@](/C=N/OCCN1CCC[C@@H](C(=O)O)C1)(CCC#N)c1ccccc1	1857590711	AVRPIIUOQPKCKE-ONFNYQQLSA-N	357.454	3.047	30	1	FGEF	
C=CCOC[C@@H]1C[C@]2(O)C(=O)c3cc(C)ccc3N=C2N1c1ccccc1	1857638522	DDIWZJIMOYNJGU-JTSKRJEESA-N	362.429	3.434	30	1	FGEF	
Cc1ccc(S(=O)(=O)Nc2ccc(NN=C3C=CC(=O)C=C3)cc2)cc1	100563148	OGMNWYNKMUCJGX-UHFFFAOYSA-N	367.430	3.259	30	3	FGEF	
CC1=C(C(=O)O)[C@@H](C#Cc2ccccc2)C(C(=O)O)=C(c2ccccc2)N1	27519959	CLAMXNGGMNXVFT-QGZVFWFLSA-N	359.381	3.112	30	1	FGEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1	38147630	POFLPPAPIQKZSF-PYCFMQQDSA-N	358.873	3.298	30	1	FGEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCOCC2)cc1	72185154	ZEMGSIQQXWMYSF-JZJYNLBNSA-N	359.451	3.372	30	1	FGEF	
C=CC[C@@]1([C@@H](C)[C@H](O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O	214187707	OLGNRSNISGEFFF-LJQHDNKASA-N	360.450	3.480	30	1	FGEF	
COc1cc(Br)cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O	299821411	LXIXHLHUCMOAGM-REZTVBANSA-N	362.183	3.084	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CCO)c1	587882941	OPLABSJOKRHZCM-UHFFFAOYSA-N	362.256	3.239	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cnc(C#N)cn2)N1	587774226	UGUOVWDMGYOSQZ-JDNHERCYSA-N	361.218	3.048	30	1	FGEF	
CCCCN1C(=O)[C@H](C(=O)OCc2ccccc2)CC2=C1CCCC2=O	61942734	LFUDNVFZYZHELJ-QGZVFWFLSA-N	355.434	3.386	30	3	FGEF	
N#Cc1c(-c2ccccc2)nc(SCc2ccc([N+](=O)[O-])o2)[nH]c1=O	72118935	YHIXGGZATNMZOH-UHFFFAOYSA-N	354.347	3.102	30	1	FGEF	
COCC#C[C@H]1c2cc(O)c(OC)cc2CCN1Cc1ccc(OC)cc1	45393883	WVSCEUNJMQFTRQ-FQEVSTJZSA-N	367.445	3.159	30	1	FGEF	
O=C(OCC(F)(F)F)C(Br)(C(F)(F)F)C(F)(F)F	68573896	RPKKUGMGIGYOQL-UHFFFAOYSA-N	356.966	3.350	30	1	FGEF	biogenic
N=C(N)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1	586911193	WLVGGBQQMMCUNN-FQEVSTJZSA-N	368.481	3.496	30	1	FGEF	
Nc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587889142	VSEAACQJUIQGEM-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
C=CC[C@H]1[C@@H]2C[C@H](CN1C)[C@@H]1CCCCN1[C@@H]2C1=CN(C(C)=O)CCC1	685935394	NGYQGPQSBNFVQF-LLVBAIKDSA-N	357.542	3.262	30	1	FGEF	biogenic,in-vitro
O=C1C(=O)c2ccccc2C2=C1C[C@@H](Cn1cc(C3=CCCCC3)nn1)O2	1772651523	WOWMAWBIEUQPCI-AWEZNQCLSA-N	361.401	3.201	30	1	FGEF	
N#Cc1ccc(-c2cc(COc3ccc(F)c(C(N)=O)c3F)on2)cc1	1857768546	KHGWWVZGDLDYSC-UHFFFAOYSA-N	355.300	3.169	30	1	FGEF	
CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCC#N	4153299	RTCPYWOPNVLXFV-AEFFLSMTSA-N	369.446	3.268	30	1	FGEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@H](O)C2=CO1	2356415135	AUHGRWWWSINDLF-TZIWHRDSSA-N	356.418	3.423	30	1	FGEF	
N#Cc1nc2nc(-c3ccncc3-c3ccc(Cl)cc3)nc-2[nH]c1C#N	587076044	HRZANULBUPCFFL-UHFFFAOYSA-N	357.764	3.430	30	1	FGEF	
O=C(NO)c1ccc(N2CCN(Cc3ccc4ccccc4c3)C2=O)cc1	205705880	ZONSAALBJUAOSH-UHFFFAOYSA-N	361.401	3.401	30	1	FGEF	
C=CC[C@@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@H]2c1cc(O)c2c(c1)OCO2	2356337399	VDUSKXGWUNCQNY-HYNACKTCSA-N	356.374	3.017	30	1	FGEF	
O=C(CC[C@@H](C(=O)O)c1ccccc1)N[C@@H](CS)Cc1ccccc1	27710537	SIZVEXJTFPPKEK-QZTJIDSGSA-N	357.475	3.292	30	1	FGEF	
CN1O[C@]2(CC3(CCOCC3)c3ccc(-c4cccc(C#N)c4)cc32)N=C1N	116252396	DGVFBBOFIWQCGC-QFIPXVFZSA-N	374.444	3.022	30	1	FGEF	
Cn1c(C#N)c(-c2ccc(F)cc2)c(-c2ccncc2)c1N1CCNCC1	34095543	HYXBPXYNOCAJHV-UHFFFAOYSA-N	361.424	3.174	30	1	FGEF	
CC(C)(C)OC(=O)N(Cc1nc2cccc(C#N)c2[nH]1)C[C@@H]1CCCO1	587197726	UUVNUHGFGBOIJR-AWEZNQCLSA-N	356.426	3.351	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CC)[C@@H]12	5641275	ILNNCSSDKBHGFO-NLWYCLMBSA-N	374.433	3.494	30	1	FGEF	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)[C@@H](C#N)C[C@]4(C)[C@@H]3CC[C@]12C	5664775	YOKGUUDIKZCAHM-GDSZWXPFSA-N	358.482	3.189	30	1	FGEF	
Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3cccs3)oc(=O)c12	6523560	CIGRRSYBWWHXPH-PORFMDCZSA-N	374.443	3.236	30	1	FGEF	
O=C1N[C@@H]2CCCC[C@@H]2NC1=C(C(=O)c1ccccc1)C(=O)c1ccccc1	102978067	HGKFYLQRKPQHNL-ZWKOTPCHSA-N	374.440	3.037	30	1	FGEF	
CO[C@@]1(C#C[C@](O)(Cc2ccccc2)c2ccccc2)CN2CCC1CC2	28563343	JHVGODZODVAJRI-ZEQRLZLVSA-N	361.485	3.231	30	1	FGEF	
Cc1cc(/C=C2\S/C(=N\CCO)N(C)C2=O)c(C)n1-c1ccccc1F	73138050	TVXTWFLZHMOJAY-WQZDFCHPSA-N	373.453	3.128	30	1	FGEF	
CNC(=O)/C(=N/OC)c1cc([Si](C)(C)C)ccc1Oc1ccccc1	211483039	FFABXPCZBFMKHC-DYTRJAOYSA-N	356.498	3.121	30	1	FGEF	
COc1cc2c3c(c1)O[C@@]1(CC(C)(C)CC(=O)/C1=C\N(C)C)[C@@H](C2)C3=O	587427164	CDTBMAUCTFQKJT-MMJHBVRTSA-N	355.434	3.016	30	1	FGEF	
C#CCN1CCC2(CC1)N[C@H](C)Cc1ccc(F)c(Br)c12	587765043	BHPUOWSSLJBHMP-GFCCVEGCSA-N	351.263	3.047	30	1	FGEF	
CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)C1	1857596841	AYNNSHBFHFBWCS-BVXMOGEKSA-N	353.353	3.110	30	1	FGEF	
C=C(C)n1c(=O)n(C(=O)Cc2ccccc2)c2cc(Br)cnc21	1857763645	RRVUQCQMWQIUCT-UHFFFAOYSA-N	372.222	3.334	30	1	FGEF	
C#CCOc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Br	34347335	NPVNLIRTDQAHTH-UHFFFAOYSA-N	368.158	3.377	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(OC)cc1)CC2=O	14819357	UGQWBAKSJIHTCR-HNAYVOBHSA-N	370.401	3.292	30	1	FGEF	biogenic
CCCCCCCCC[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1	38143560	ARBKACHHACEUTH-RDGPPVDQSA-N	356.503	3.252	30	1	FGEF	
C=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@@]2(OC)CC1=O	238761594	YVRYZXAHRGGELT-SBJUGDFNSA-N	372.417	3.326	30	1	FGEF	
CN1CCN(C2=C/C(=C/C=C3C=CC(=O)C=C3)N(C)c3ccccc32)CC1	377853439	UGQMYJJDKRGRCD-GRSHGNNSSA-N	359.473	3.230	30	1	FGEF	
N/C(=N/c1cccc([N+](=O)[O-])c1)SCC(=O)c1cccc([N+](=O)[O-])c1	68583884	ODEGTGLWNDXQHE-UHFFFAOYSA-N	360.351	3.065	30	1	FGEF	biogenic
COc1cc(OC)c(OC)cc1C=NN=c1cc(C)[nH]c2ccccc12	299809256	KTIYIIDGQIKFBC-UHFFFAOYSA-N	351.406	3.437	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C[C@H](C(=O)O)O2	587908761	INXAZFYJOQJKDR-GOSISDBHSA-N	356.761	3.167	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c[nH]nc2c1	587888008	AOHWPIKYYANPIN-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1C[C@@H](O)C(C)(C)O2	15216748	BLZMHRPUJFCGIJ-ZAOIQFLMSA-N	354.402	3.371	30	3	FGEF	
C=CCOC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592988	BPQCDMXGSRKUCC-FXAWDEMLSA-N	354.358	3.232	30	1	FGEF	
COc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897738	RKCZSXAHDTYBJJ-UHFFFAOYSA-N	355.246	3.169	30	1	FGEF	
O=Cc1c(O)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877536	AAJRFNXKSIHLGB-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
COc1cc(OC)cc([C@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1	587427681	KMVFIYRLNTUTKI-UTKZUKDTSA-N	365.385	3.269	30	1	FGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2OC)ccc1O	13548679	QAOTWNNTGAUPFL-IUMFQGNOSA-N	368.385	3.370	30	1	FGEF	
C#CCCCn1c(Sc2ccc(C(C)=O)cc2)nc2c(N)ncnc21	13642747	YDINIXPBRUCUAZ-UHFFFAOYSA-N	351.435	3.176	30	1	FGEF	
CCc1ccc(-n2cnc3c(sc4nccc(NCC#N)c43)c2=O)cc1	13676177	MYPJFABQXKXTLU-UHFFFAOYSA-N	361.430	3.493	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O	14819166	YSOKENZJQWPLRA-ZAOIQFLMSA-N	354.402	3.482	30	3	FGEF	
CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCC#N	4049590	NJWYDAYYRJIGDG-QUCCMNQESA-N	363.417	3.207	30	1	FGEF	
CCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O	71315818	MTPROXDBHCNBRU-UHFFFAOYSA-N	373.367	3.178	30	1	FGEF	
Cc1cc(NC2=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@H](C(F)(F)F)C2)no1	73296414	WKRKAVYJLVWSGS-ZWNOBZJWSA-N	360.332	3.388	30	1	FGEF	
C=CCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@@H](c1ccccc1)CN2	82209193	YDUMBCHOXOUMEA-MRXNPFEDSA-N	368.481	3.059	30	1	FGEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)NC2CCCCC2)[C@H]1CO	95871969	BCTZQPQYYBICNB-CUMKQABHSA-N	353.466	3.414	30	1	FGEF	
O=C(/C=C/c1ccc(O)c(O)c1)c1cc(O)c(O)cc1Br	142484225	NWXOWSOFKLEYFC-HNQUOIGGSA-N	351.152	3.168	30	1	FGEF	
COc1ccc([C@](C#N)(CCCN2CCC(O)CC2)C(C)C)cc1OC	299840501	XNOPHJDIEUKWCW-NRFANRHFSA-N	360.498	3.358	30	1	FGEF	
CC(C)(C)OC(=O)NC1(c2nc3cccc(C#N)c3[nH]2)CCC(=O)CC1	587233853	FIFATGBBWPDHLG-UHFFFAOYSA-N	354.410	3.298	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cc(O)[nH]c2c1	587888781	QFTJHYGSRWRXGG-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)nc1Cl	587881603	SKEFVEUOCZODEG-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
N#CCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890253	XJIOCKVISTUAHX-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
N[C@@H](N=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1	587890371	CZXRCMCGSVBRBD-INIZCTEOSA-N	366.204	3.021	30	1	FGEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2nc3ccccc3s2)cc1	1772651241	VHBHTHGVDPIJLF-AUEPDCJTSA-N	367.438	3.147	30	1	FGEF	
COc1c2c(cc3cc(OC(C)=O)c4c(=O)cc(C)oc4c13)C=CC2=O	2356284029	LJPBIPVQTZGJLG-UHFFFAOYSA-N	350.326	3.398	30	1	FGEF	
CC(=O)c1ccc(N2CCN(c3nc4ccccc4nc3C#N)CC2)cc1	26651928	PVECKCSPZFWOKC-UHFFFAOYSA-N	357.417	3.031	30	1	FGEF	
O=C1C(Nc2ccccc2Br)=C(Cl)C(=O)c2ncncc21	27073538	GLAIEPIVOCXFAA-UHFFFAOYSA-N	364.586	3.181	30	1	FGEF	
N#Cc1ccc(N2CCC(Oc3ncccc3C3CCOCC3)CC2)nc1	96169012	FGRRTZRDKBREAA-UHFFFAOYSA-N	364.449	3.290	30	1	FGEF	
CC/C(C)=C/C(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	238744067	RIPDZKCUAKRGFN-YOWZCIBASA-N	358.434	3.298	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3C[C@H]4CCC(=O)[C@H]4C3)cc2)cc1	96927990	VEOVXXUAHUBEEG-CTNGQTDRSA-N	359.425	3.146	30	1	FGEF	
COC1=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C(=O)C=C1C(C)(C)C	587443424	QHCMSWUJFKMJSS-SZNDQCEHSA-N	354.402	3.267	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	14819515	GGHDLVXWIPWSLS-OAHLLOKOSA-N	354.358	3.056	30	1	FGEF	biogenic,in-vitro
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)ccc2O)cc1O	167852308	UFWFMWJTILWRIJ-YBSXJGAUSA-N	354.358	3.067	30	1	FGEF	
COc1cc(/C=C2\Sc3nccnc3C2=O)c(Br)cc1O	1857560751	TXSYVCOWRLJBHS-WZUFQYTHSA-N	365.208	3.283	30	1	FGEF	
C#CCN[C@H]1CCc2c(OCCOc3cccc(NC(C)=O)c3)cccc21	1857629350	MYJLYBWRFDUCTI-NRFANRHFSA-N	364.445	3.313	30	1	FGEF	
Cc1cc(Br)cc(S(=O)(=O)c2cccc(N)c2C#N)c1	601593	MRFNXYCMJVBPGQ-UHFFFAOYSA-N	351.225	3.044	30	1	FGEF	
Cc1nc2ccc(/C(=N/O)c3ccccc3)cc2n1S(=O)(=O)C(C)C	27096235	UASYOARDSKYTKS-CZIZESTLSA-N	357.435	3.158	30	1	FGEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@H](OC(=O)CC(C)C)C[C@]2(C)O	2356705496	PYAIOIOHVZMTLC-JOPJSMJBSA-N	362.466	3.169	30	1	FGEF	
CC(=O)Nc1ccc2[nH]cc(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1	84669690	UZZGMJZTCZOSGC-UHFFFAOYSA-N	371.404	3.282	30	1	FGEF	in-vitro
COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N3CC=CCC3)n2)cc1	82066888	XTZGIJRVHSXPKX-CQSZACIVSA-N	366.425	3.153	30	1	FGEF	
Cc1c(Cl)ccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586928692	HEAZNGVXACHWEC-UHFFFAOYSA-N	374.853	3.217	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2C(=O)C=CC2=O)c(F)c1	587916608	OYSKUTMRDNAKLE-UHFFFAOYSA-N	355.752	3.317	30	1	FGEF	
CN1CCC2=C(C1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2	1857538908	LUEVVNYYGUOJAL-UHFFFAOYSA-N	367.474	3.465	30	1	FGEF	
CCN(CC)CC#CCN1C(=O)CC(c2ccccc2)(c2ccccc2)C1=O	1895240	CBISQPJLYSUKOF-UHFFFAOYSA-N	374.484	3.077	30	1	FGEF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](S)c1ccccc1)C(=O)O	29488632	PZZIXZZTBLTDAE-ZTFGCOKTSA-N	357.475	3.496	30	1	FGEF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(CO)=CC(=O)[C@H]1C(C)(C)CCC[C@@]12C	2356447937	JTWXGYVXGUKABZ-VMXMFDLUSA-N	364.482	3.191	30	1	FGEF	
CC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])NC(=S)N1	76254031	ZRKCHBBODSYXDD-MRXNPFEDSA-N	353.403	3.271	30	1	FGEF	
CC(C)(C)OC(=O)N1CC[C@H](c2[nH]c3c(C(=O)O)cccc3c2C#N)C1	587638626	GJXXXHTVWGZFNM-NSHDSACASA-N	355.394	3.462	30	1	FGEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1F	587895110	CKPJTENBMJMKQR-UHFFFAOYSA-N	367.207	3.247	30	1	FGEF	
COC1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3[C@H]2C=C1	1772609547	SIACXPRXLWONRF-PGLVWIQMSA-N	369.428	3.470	30	1	FGEF	
CO/N=C(\c1ccccc1COc1ccccc1OC)c1nccn1C	103179290	LCQJFYOPWVGLRI-ZBJSNUHESA-N	351.406	3.407	30	1	FGEF	
COc1ccc(OC)c(Sc2ncccc2C(=O)N(C)CCC#N)c1	39263907	SXRCDMVKTVSZLR-UHFFFAOYSA-N	357.435	3.236	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897938	NNNWBBIMLFTPNA-GVDBMIGSSA-N	361.228	3.486	30	1	FGEF	
C=CCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]2N1C	263591864	PPULNSMIPKYJFS-LNHVQRHZSA-N	365.264	3.020	30	3	FGEF	
C=C(C)[C@@H]1Cc2c(O)cc3occ(-c4ccc(O)cc4O)c(=O)c3c2O1	66124160	HHQAAUSMOBNXFL-INIZCTEOSA-N	352.342	3.456	30	1	FGEF	biogenic
CCOC(=O)c1[nH]nc(OC(C)C)c1C#Cc1cc(Cl)ccc1OC	587903397	FFIKFTCFHCDUIY-UHFFFAOYSA-N	362.813	3.435	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)c(Br)n1	587910498	DUEWQXMMEQVMFO-UHFFFAOYSA-N	352.615	3.398	30	1	FGEF	
COc1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879756	HVXJITQRGSNNGI-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
Nc1c[nH]c2cnc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c-2c1	587891329	YRGTWWMHSDXEFT-UHFFFAOYSA-N	373.243	3.114	30	1	FGEF	
O=C1C(Br)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]cnc21	27108412	PMYKKJJLRSPAOT-UHFFFAOYSA-N	352.575	3.161	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	104382527	DBSZDVZLFLCIOQ-WATQMJIESA-N	374.433	3.192	30	1	FGEF	endogenous,in-man
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(CO)O[C@@H]3C[C@@H]21	2356549082	QKXORDKWURSOJS-TWHPPBISSA-N	364.482	3.167	30	1	FGEF	
CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@H]2CO1	38543140	GJRRBURMULHWIH-GDKSWGKMSA-N	352.858	3.253	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c(Cl)c1	587887162	BZLVWEATVVKDAF-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCC2)nc1	587887702	YZYSPQJEOXOYDF-UHFFFAOYSA-N	374.271	3.309	30	1	FGEF	
Cc1ccccc1Nc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)C	96272704	UDULVWKAFXLLKY-UHFFFAOYSA-N	372.450	3.007	30	1	FGEF	
Cc1c(O)cc2oc(=O)c(C3=CC(=O)C[C@H](C)O3)cc2c1[C@H](C)[C@@H](C)O	86053301	GLPFFVIGRLDBSW-HOSYDEDBSA-N	358.390	3.010	30	1	FGEF	biogenic
Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O	587893393	REIXYEROZCMZQY-UHFFFAOYSA-N	367.207	3.131	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(-c3ncc(Br)cc3F)[nH]c12	587156211	ZOIWNYSXMLCGHV-UHFFFAOYSA-N	352.554	3.447	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1O	587892985	JDQLIHFEWNTGNF-UHFFFAOYSA-N	367.207	3.131	30	1	FGEF	
CNC(=O)c1ccc(/C=N/CN[C@@H](C)c2ccc3ncccc3c2)cc1F	1857604555	ZTKOKSZYTFCHJF-HZZGJGATSA-N	364.424	3.461	30	1	FGEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(OC(C)C)c1	103177942	BHAZIWLMGWVPDC-ZBJSNUHESA-N	356.422	3.149	30	1	FGEF	
O=C1CCCC2=C1[C@H](c1cccnc1)N=C(Nc1nc3ccccc3o1)N2	66147916	SHKJZPSERFJRIS-SFHVURJKSA-N	359.389	3.342	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)Cc2occ(C)c2C[C@H]2[C@]1(C)C(=O)C=C[C@@]2(C)O	2356793366	KKMZDNFSQNJZNI-ZHHKINOHSA-N	372.461	3.467	30	1	FGEF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(C#N)cc3[nH]2)c1	586929823	AXKYKUCTTZMWKF-UHFFFAOYSA-N	354.435	3.132	30	1	FGEF	
S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccccn1	1857609340	YQGLWFYSRAISFJ-SSDVNMTOSA-N	357.870	3.257	30	1	FGEF	
O=C1C2=C(O[C@H](c3cn(-c4ccc(F)cc4)nn3)C2)C(=O)c2ccccc21	1857766493	XDJDOBBKQTVRTE-KRWDZBQOSA-N	361.332	3.201	30	1	FGEF	
Cn1c(CO[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2F)nc2ccccc21	2356317890	YIQQPTUARDAXDI-YLJYHZDGSA-N	364.424	3.184	30	1	FGEF	
O=C1C(Nc2ccc(Br)cc2)=C(Cl)C(=O)c2ncncc21	27077364	HTGVIKLHWNAXKG-UHFFFAOYSA-N	364.586	3.181	30	1	FGEF	
C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	2356397932	KLHULEAAWYWJOL-VWDDTOJVSA-N	374.477	3.335	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N[C@H](C)C(C)C)nc2)cc1	113412495	XYGBXMSDWPHLBK-DLBZAZTESA-N	364.493	3.400	30	1	FGEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@H](O)[C@@H]1O	2356479244	JCZUMYXAXWKJTF-NSHGMRRFSA-N	350.455	3.217	30	1	FGEF	
CCCOc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	73258989	SRYXZKWOHLKLRP-ZMPRRUGASA-N	371.477	3.101	30	1	FGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O	139973930	AEILBXHBRAXAQG-YPCIICBESA-N	366.369	3.384	30	1	FGEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)C3)[C@@H]2CC1	195518451	CAYQPNQWOLHPCM-VUYZOVKTSA-N	355.425	3.163	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@H]2C	85847668	PUIKQNUXMJPABH-GMTMMJJXSA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
COc1cccc(C=NNc2ncnc3c2cnn3-c2cccc(OC)c2)c1	255963495	AWYYOUZTURFIFO-UHFFFAOYSA-N	374.404	3.279	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)[C@H](C#N)C[C@]4(C)[C@H]3CC[C@]12C	299814920	YOKGUUDIKZCAHM-UAIZRZCGSA-N	358.482	3.189	30	1	FGEF	
N#CCc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897892	ZFKUBUXVVNITTI-UHFFFAOYSA-N	364.257	3.226	30	1	FGEF	
COC(=O)C[C@]1(C)CC[C@]2(O1)C(CO)=CC(=O)[C@@H]1C(C)(C)CCC[C@]12C	2356447936	JTWXGYVXGUKABZ-PMXSJFBMSA-N	364.482	3.191	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=CC(=O)C([C@H](C)O)=C(C)[C@@]3(CCC(=O)O)CC[C@]21C	2356476641	MHBCQMRLJQUUKQ-RXPLSGLVSA-N	374.477	3.459	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1	3933937	HCQMEGHJMMFINN-PMQIGOLDSA-N	367.426	3.485	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=C[C@@H]1O)CC[C@H](OC(=O)C=C[S@@](C)=O)[C@H]2C	2356615901	OVLGYAHWOSBKJJ-ZEIXPWPTSA-N	352.496	3.110	30	1	FGEF	
C=C1[C@H]2CC[C@]3([C@@H](C2)[C@@]24CCC[C@@](C)(CN(C=CO)C2)[C@H]4C[C@H]3O)[C@@H]1O	2356710005	FTQRXKFOEBGLHT-GADKELDLSA-N	359.510	3.222	30	1	FGEF	
O=C(O)C[C@@H]1[C@@H]2C=C[C@@H]3C(c4ccc5c(c4)OCO5)=CC(=O)[C@@H]4C[C@@H]1[C@H]2[C@H]34	2356733470	XUGZSQAHEIOBCL-BNUNEYDYSA-N	364.397	3.157	30	1	FGEF	
COC1=CC(=O)c2cc3c4c(ccn3C)cc(OC)c(OC)c4c2C1=O	14711501	BUNRHZXOQPNAGI-UHFFFAOYSA-N	351.358	3.258	30	1	FGEF	biogenic
Cc1ccc(/C(=N/O)NC[C@@H]2CCCO2)c(OCc2ccccc2C)n1	72183437	CPAYQWJCYLXCML-KRWDZBQOSA-N	355.438	3.182	30	1	FGEF	
C=CC[C@@]12C=C(OC)[C@H](O)[C@@H](C1=O)[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C	2356553493	CGPVZAXPDUNVCK-VMWVYCIHSA-N	358.434	3.090	30	1	FGEF	
CC1(C)O[C@@H]2Oc3ccc(C(=O)C=Cc4ccccc4)c(O)c3[C@H]2[C@@H]1O	2356568423	BIKNREOOENVYGF-IHPCNDPISA-N	352.386	3.260	30	1	FGEF	
C=CC[C@@]1(OC)C=C2C(=CC1=O)O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C	238739929	LXIDLKZYDJVPIV-VTOVKPRRSA-N	370.401	3.486	30	1	FGEF	biogenic,in-vitro
C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356516458	YHRTZMVVXZGKOK-OJAWGZOXSA-N	374.477	3.030	30	1	FGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(C)=CCOC(C)=O	2356613652	SXCPIOVGCCQDRJ-RBUKOAKNSA-N	374.389	3.026	30	1	FGEF	
C=C[C@H]1CN2CCc3c(nc4cccc[c-]34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	70455506	GBINGYSQMQXAHU-AZQGJTAVSA-N	365.453	3.378	30	1	FGEF	biogenic,in-vitro
COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(F)cc3F)O[C@H]2CO)cc1	253982989	QWSXXVLWKGHNHH-UIFIKXQLSA-N	372.367	3.088	30	1	FGEF	
Cc1ccccc1Cc1c(N)nn2c(N)c(C#N)c(-c3cccs3)nc12	958026457	HTPCCGWXVBNDPM-UHFFFAOYSA-N	360.446	3.393	30	1	FGEF	
O=C1N[C@H](c2cncc(C#C[C@H]3CCCO3)c2)[C@@H](c2cccc(F)c2)O1	1772592404	FPMNWJZIMVLGQW-GUDVDZBRSA-N	352.365	3.273	30	1	FGEF	
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1/N=C/c1c[nH]c2ccccc12	1654989	NZWNQZXJJFMUPL-SRZZPIQSSA-N	351.797	3.179	30	1	FGEF	
N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1	4206932	STMNLLRJGRWIOI-FUHWJXTLSA-N	353.809	3.462	30	1	FGEF	
COC(=O)/C(O)=C/C(=O)c1cccc(NC(=O)OCc2ccccc2)c1	101580531	SOLHXKBVASPVOO-BOPFTXTBSA-N	355.346	3.233	30	1	FGEF	
C#CCO[C@H](CCC)C1=C(Br)/C(=C/Br)OC1=O	66114037	WVJQDIYBEUVAIZ-XZZQCUQZSA-N	364.033	3.247	30	1	FGEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1C[C@@H](O)C(C)(C)O2	2356644997	ADDYUMDOZWCORX-GOSISDBHSA-N	354.402	3.371	30	1	FGEF	
CC1(C)N=C(/C(Cl)=[N+](/[O-])C(=O)c2ccc(Cl)cc2)C(C)(C)N1O	33917136	TWGZYKHEQAMYIM-UNOMPAQXSA-N	358.225	3.288	30	1	FGEF	
CC(C)NC(=O)N1[C@H](CO)[C@@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1C#N	95871922	CNGTXAYFWZTUCC-ZCNNSNEGSA-N	367.424	3.263	30	1	FGEF	
COc1cc([C@H]2/C(=C\c3ccc(O)c(O)c3)C(=O)c3cccn32)ccc1O	653717421	BNQCNHAVQQYUDU-PCLFDXGNSA-N	363.369	3.483	30	1	FGEF	
N=c1[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1	587886909	UXZFBCFSFQMVDH-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)O)c1	587882615	IAWVILCFHRXDEU-UHFFFAOYSA-N	362.212	3.402	30	1	FGEF	
COc1cc2c(cc1OC)C1(C=C(C)C(=O)C(C)=C1)NCC21CCOCC1	963195348	YYUOZORMVQUVCD-UHFFFAOYSA-N	369.461	3.026	30	1	FGEF	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(C#N)c2)cc1	7106372	RTPJNDSGNMTRLN-UHFFFAOYSA-N	363.446	3.487	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1	2356512667	AYCHHMYWQIVWMV-OZOMQSQASA-N	360.450	3.257	30	1	FGEF	
C=CCN1CCN(/C(=N\O)c2ccc(Oc3cc(C)cc(C)c3)nc2)CC1	72186448	ZLKLIPMYUDCWIJ-LNVKXUELSA-N	366.465	3.430	30	1	FGEF	
CC1=C2OCCCCCCN3C(=O)[C@@](O)(c4ccccc43)[C@]2(C)SC1=O	71330011	CVNNRCWXVMIRLB-UXHICEINSA-N	373.474	3.118	30	1	FGEF	
O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3ccccn3)nc1-2)NO	96923432	ZHNSHWNPSYIQJY-FNORWQNLSA-N	350.403	3.372	30	1	FGEF	
COc1nc2ccc(Cl)cc2c2c1/C(=N/NC(=N)N)c1ccccc1-2	299832285	FTKCPIKXMLZBJV-XQNSMLJCSA-N	351.797	3.113	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncn2ccccc12	587889792	YJYMUIQZJWEQMZ-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1ccncc1)O2	587392251	RZOFIHIDFOATLQ-IBGZPJMESA-N	373.416	3.456	30	1	FGEF	
O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(OCC2=NCCO2)cc1	1772622876	GGUQOSXFMGBETE-LREOWRDNSA-N	365.385	3.161	30	1	FGEF	
CCCCCOc1ccc(Br)cc1/C(C)=N\NC1=NCCN1	13152341	GORYSNULXHXGCZ-NDENLUEZSA-N	367.291	3.291	30	1	FGEF	
CC(=O)N(C(C)=O)c1nc2c(c(-c3ccc(C)cc3)c1C#N)C(=O)CCC2	28871915	YVYOBAXUEMZXGQ-UHFFFAOYSA-N	361.401	3.347	30	1	FGEF	
N=C(N)c1ccc(N/N=C\c2ccc(Oc3ccc(C(=N)N)cc3)cc2)cc1	33955512	HQOIHEJLPJWAFK-ZMFRSBBQSA-N	372.432	3.493	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(O)ccc(-c3coc4cc(O)cc(O)c4c3=O)c2O1	14947492	YAWLWHBWDHQRRT-INIZCTEOSA-N	352.342	3.456	30	1	FGEF	biogenic
C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12	71294564	WIAAIYJUCDAKFY-UHFFFAOYSA-N	362.414	3.049	30	1	FGEF	in-vitro
C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2	86053307	XXKNHBAFFJINCK-CYTNTKBHSA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
CCOC(=O)c1cc2c(n1CC)C(=O)C(Oc1ccc(C)cc1)=CC2=O	299833492	OWKOYAQHVXYQMO-UHFFFAOYSA-N	353.374	3.335	30	1	FGEF	
Cc1nn(C)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881314	JXQZCUZKNGJDLK-UHFFFAOYSA-N	350.249	3.054	30	1	FGEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)n1	587895489	GSXPQOBTWORNJZ-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
COc1ccc(C#Cc2csc3c(=O)cc(N4CCOCC4)oc23)cc1	101661777	XPPQLDUGFNPZRX-UHFFFAOYSA-N	367.426	3.100	30	1	FGEF	
CO[C@]1(C(C)(C)O)C=C2C(=O)C[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1	2356614729	FZVXNSNYWGRFJL-UCHKUBCOSA-N	364.482	3.349	30	1	FGEF	
N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(F)cc2n1O	139362669	RCMVJCSXHCCTAZ-UHFFFAOYSA-N	366.250	3.369	30	1	FGEF	
COC(=O)C1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C	82123360	QHMGEKQGRQJZHR-VNGVDIOXSA-N	372.417	3.379	30	1	FGEF	biogenic
CCOC(=O)c1cc2c(n1CC)C(=O)C(Oc1ccc(OC)cc1)=CC2=O	299825270	FETNRNSFEPONMQ-UHFFFAOYSA-N	369.373	3.035	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2nccnc12	587888448	HUTCAYIIOVWCKB-UHFFFAOYSA-N	371.227	3.042	30	1	FGEF	
C[C@@H]1N(C)C=CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587336933	ANTCEAXKUKOBAM-VYAXVDJTSA-N	367.376	3.046	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc2cc(C(=O)O)c(=O)oc2cc1O	587908266	XEFGQGDPGTUHEK-UHFFFAOYSA-N	370.744	3.259	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587894691	VZJSJFDNSZCWNU-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
Cc1csc([C@](O)(Cc2nc3ccc(C#N)cc3[nH]2)C(F)(F)F)n1	587094157	LGNKRGLFBJRUQH-CQSZACIVSA-N	352.341	3.192	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(OC)c(Cl)cc3[nH]2)C1=O	587039599	TVVRIYYHGKHJDT-GFCCVEGCSA-N	351.815	3.017	30	1	FGEF	
N#Cc1cccc([C@@]2(c3ccccn3)c3ccsc3CCN2C(N)=O)c1	962707930	IUADIBDKSISAJR-FQEVSTJZSA-N	360.442	3.243	30	1	FGEF	
O=C(/C=C/c1ccc2c(c1)OCO2)CC(=O)/C=C/c1ccc2c(c1)OCO2	5606394	RAKTYHYXXBELPJ-IJIVKGSJSA-N	364.353	3.399	30	1	FGEF	
CC[C@H](C)CNc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	113414238	NSGJIXWMOQEMMO-DLBZAZTESA-N	364.493	3.402	30	1	FGEF	
COc1cc(/C=C/C(O)=C\C(=O)C[C@H](O)c2ccc(O)cc2)ccc1O	238778487	VWXOCQKDEKTFRM-OJMOMNFASA-N	356.374	3.254	30	1	FGEF	
CCCC#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)CC1CC1)[C@@H](CO)N2C	95878851	DDVCNBZGLIPIBQ-ZEYPLWLESA-N	366.505	3.339	30	1	FGEF	
CCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95588826	SCGDDNNBHPWGBT-XMMPIXPASA-N	350.436	3.296	30	1	FGEF	
Nc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892954	HXORMDLRCUXBFH-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2ncc(C(=O)O)n2)c1	587905288	OXKNAQPEUCKOKK-UHFFFAOYSA-N	353.765	3.027	30	1	FGEF	
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCF	13608995	XSOJMCFGBMAXQE-UHFFFAOYSA-N	357.307	3.484	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(OCc3c[nH]cn3)c2)cc1	113413775	NMGFIUVBRYUQST-QGZVFWFLSA-N	373.456	3.456	30	1	FGEF	
C=CCCCC[C@H](C)CCCC=CC#C[C@@H](OC)C(=O)OC[C@H](O)CO	2356789785	DSHVFFJHFLQPPI-XUVXKRRUSA-N	366.498	3.010	30	1	FGEF	
COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NC[C@@H]1CCCO1	72101635	HHBFVUZNDZPKHN-HNNXBMFYSA-N	371.437	3.404	30	1	FGEF	
N#Cc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879917	KPNXKDVSITWKSM-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
O=C(O)[C@H]1CCN(CCO/N=C/c2cc(F)ccc2-c2ccccc2F)C1	1857590900	CKATXARGLJNDSE-XMTZNVEYSA-N	374.387	3.389	30	1	FGEF	
C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(C(=O)c2ccco2)c2ccc(Cl)cc12	1857603727	SXNSCNUEBNCBLL-YOEHRIQHSA-N	371.776	3.339	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@@H](OC(=O)C=C(C)CC)[C@H]12	2356594084	ILNNCSSDKBHGFO-LMMKCTJWSA-N	374.433	3.494	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)C=C(C)C[C@H]2C=C(C(=O)O2)[C@H]2O[C@H]12	2356807859	YFPUHQUQZLYUPJ-YXUGBTPSSA-N	370.401	3.227	30	1	FGEF	
Cc1ccc(Oc2ncccc2/C(=N/O)N2CCOCC2)c2c1CCC2	72185673	LEVHMKBZTGWBQY-QOCHGBHMSA-N	353.422	3.139	30	1	FGEF	
CCCCCCCNC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCN3C	299829156	KTFMUWDMOOIEGY-UHFFFAOYSA-N	372.469	3.295	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N1C[C@@H](C(=O)O)CC1=O	587902654	KGZJJHKVXUKYHC-HNNXBMFYSA-N	369.804	3.186	30	1	FGEF	
N#Cc1nc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2nc1C#N	587956147	VXQRSAUXLDXHMU-MRXNPFEDSA-N	350.385	3.471	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Cl)ccc1O	587890144	RNPXEEKZRLWZHP-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
N#Cc1cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2cc1C#N	587084843	IVMJFTVBPXIELG-UHFFFAOYSA-N	363.812	3.134	30	1	FGEF	
C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1	28710419	RYBKPGYFXRNMMU-LBPRGKRZSA-N	364.249	3.186	30	1	FGEF	in-vivo
CC=C(C)C(=O)Oc1cc(C)c(OC)cc1[C@@]1(COC(=O)C(C)C)CO1	2356586924	SETFGEIWHSDRLX-HXUWFJFHSA-N	362.422	3.300	30	1	FGEF	
O/N=C(/c1ccc(Oc2cccc3c2CCCC3)nc1)N1CCOCC1	72141434	JRKMPEAVQJMLSU-XDOYNYLZSA-N	353.422	3.221	30	1	FGEF	
NC(=S)N/N=C(/c1ccc(Br)cc1)c1ccccc1F	45370316	BARXRKDXBRYEOI-AQTBWJFISA-N	352.232	3.174	30	1	FGEF	
C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]1C2	86053306	XXKNHBAFFJINCK-HYQQEPDXSA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
Cc1nc(C=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881503	NCNCKAVEZCRLSN-UHFFFAOYSA-N	361.228	3.220	30	1	FGEF	
Cc1c([N+](=O)[O-])cnn1[C@@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587267852	SJRICXUXHUBGRL-QMMMGPOBSA-N	364.287	3.476	30	1	FGEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C=C(Cl)C(=O)C=C1Cl	963609702	NWPYBBBCCFFIFA-VVVCHXIZSA-N	354.233	3.261	30	1	FGEF	
CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	13328095	FMXUZLUFNDEQPM-MRXNPFEDSA-N	358.390	3.471	30	1	FGEF	biogenic
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1cc(Cl)ccc1Cl)C2	13474705	KZFQEBBSZPJRLL-VHAAKXEISA-N	362.264	3.404	30	1	FGEF	
CC(C)OC(=O)[C@@H]1O[C@@H](CCCCOCc2ccccc2)[C@@H](C)[C@@H]2O[C@@H]21	169300798	CFKIBUQVPQUOLY-QDGKJQRMSA-N	362.466	3.496	30	1	FGEF	
COc1cc2ncc3n[nH]c(-c4ccc(C#N)c(C(=O)O)c4)c3c2cc1OC	169704845	FTFOTCUWSJWWAZ-UHFFFAOYSA-N	374.356	3.365	30	1	FGEF	
O=c1c2sccc2nc(SC/C(O)=N/C[C@H]2CCCO2)n1C1CC1	2932285	AYHKXRSWCSLWOV-LLVKDONJSA-N	365.480	3.021	30	1	FGEF	
CC(=O)O[C@@H]1C=CC(C)(C)[C@@H]2CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@H]4[C@]21C	2356342112	IWHCUIYQYFOMEF-RVRPFDSSSA-N	372.461	3.330	30	1	FGEF	
C#C[C@](O)(CC=C(C)C)[C@@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O	27893463	KAYZZTDQZRUUDU-JGZXKNTPSA-N	364.526	3.362	30	1	FGEF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1)C(=O)O	29545738	WTOUTMLLIMSOGX-MNEFBYGVSA-N	371.502	3.366	30	1	FGEF	
O=C(O)C[C@@H]1[C@@H]2C=C[C@@H]3C(c4ccc5c(c4)OCO5)=CC(=O)[C@@H]4C[C@@H]1[C@@H]2[C@H]34	2356733473	XUGZSQAHEIOBCL-RKAPWUJWSA-N	364.397	3.157	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CC1	95668667	OLGQWMOQCRZOQB-ZCNNSNEGSA-N	350.393	3.082	30	1	FGEF	
NC(=S)NN=C1c2cc(Cl)ccc2-c2c1cc(Cl)cc2[N+](=O)[O-]	263591229	NPHZXJBRYUAQDC-UHFFFAOYSA-N	367.217	3.468	30	3	FGEF	
Cc1cc(C#Cc2nc3cncc(Br)c3[nH]2)ccc1[N+](=O)[O-]	587261934	KMFHIHAMTJPOLF-UHFFFAOYSA-N	357.167	3.337	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N1CC[C@@H](C(=O)O)C1=O	587902794	PIWNZHDDJKDFOB-MRXNPFEDSA-N	369.804	3.186	30	1	FGEF	
N#Cc1cccc2c1[C@@]1(CC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971187	SRUXNXQKNZIHBG-AUUYWEPGSA-N	374.774	3.279	30	1	FGEF	
O=C1C=C[C@]2(NCCc3cccc(Cl)c32)c2[nH]c(C(F)(F)F)nc21	963390657	MRCZRTJIHWGGRZ-OAHLLOKOSA-N	353.731	3.224	30	1	FGEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1	13728995	HSRUFEJTMLJCHS-JOCHJYFZSA-N	370.456	3.186	30	1	FGEF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2CC(=O)[C@@H](C)[C@@H]21	2356378921	YIQQRVKZQFGMNS-NUSGZIDHSA-N	358.434	3.298	30	1	FGEF	
C[C@](O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F	64548850	XLFIQXCYNNMIIY-HNNXBMFYSA-N	355.337	3.161	30	1	FGEF	
C=CC[C@]12C[C@H](OC)C(=O)C=C1O[C@H](OCc1ccc3c(c1)OCO3)[C@@H]2C	2356567248	NFNHWTGOFDUITA-AUXSQSTDSA-N	372.417	3.359	30	1	FGEF	
C[C@@H]1CN(c2nnc(Cl)c3ccccc23)CCN1c1ccc(C#N)cn1	169354067	YMDTTYODSSEZPW-CYBMUJFWSA-N	364.840	3.265	30	1	FGEF	
COC(=O)[C@@H]1[C@@H](OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	169370054	AHFHIUFKZLWAFC-KBXIAJHMSA-N	359.386	3.201	30	1	FGEF	
O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2cccc(F)c2F)C1	1857567069	NHEXPBNUZOWSGJ-GIEPYWIESA-N	374.387	3.389	30	1	FGEF	
Cc1cc(C)c2nc(SCC(=O)NC[C@H]3CCCO3)c(C#N)cc2c1	1354207	USDBEAGIJKZANR-MRXNPFEDSA-N	355.463	3.111	30	3	FGEF	
CN(CC#Cc1ccc(C[C@H](C(=O)O)n2cccc2)cc1)c1ccccn1	40413692	PXAWWPNIQSYFSW-HXUWFJFHSA-N	359.429	3.239	30	1	FGEF	
C#CCCCn1c(C(=O)c2ccc(Cl)cc2Cl)nc2c(N)ncnc21	299859201	FKXRNDGSXRXKNT-UHFFFAOYSA-N	374.231	3.360	30	1	FGEF	
CSc1nccc(N2CCC(N(C)Cc3ccccc3C#N)CC2)n1	299862205	MQPKOKTZSUELAA-UHFFFAOYSA-N	353.495	3.171	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1S(N)(=O)=O	587918158	DJTVKTHXCBRJBZ-UHFFFAOYSA-N	356.230	3.049	30	1	FGEF	
COc1cc(OC)cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c1	587649966	FOVLSLGYRPXEBE-UHFFFAOYSA-N	356.403	3.127	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=CC2=C(Br)NN[C@H]2C=C1	587912831	PRPFATUQLPQFFQ-AWEZNQCLSA-N	363.642	3.279	30	1	FGEF	
N#Cc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCC[C@H]3N)cc2)c1	1772606987	SXZPZXJTWPGYTE-FDFHNCONSA-N	372.472	3.294	30	1	FGEF	
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccccc2F)cc1)NO	59276573	WECMGSAPADHART-HEMGCLFMSA-N	366.392	3.164	30	1	FGEF	
Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1cc4ccccc4n1C)C3=CC2=O	100956555	QJFWILOIKSTAKT-JLCFBVMHSA-N	357.413	3.309	30	1	FGEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1	36216751	RZGMDABPMIFSBV-RELWKKBWSA-N	358.873	3.298	30	1	FGEF	
COC(C#Cc1ccc(-c2ccc(C#CC(OC)OC)s2)s1)OC	142921822	SJEPPVKIRNAXBY-UHFFFAOYSA-N	362.472	3.417	30	1	FGEF	
CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO	95898054	BSUDBHASFVKNIG-UFYCRDLUSA-N	353.466	3.416	30	1	FGEF	
COc1ccc(C(=O)NCc2ccc3cc(C(=O)NO)sc3c2F)cc1	299872036	ZTKJLKLPAMFUAP-UHFFFAOYSA-N	374.393	3.098	30	1	FGEF	
Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)n1	587881546	PKTNEXQBDWAXNR-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
C=C(Br)[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962703347	ILNDHGMJIHLRPQ-MNOVXSKESA-N	368.124	3.393	30	1	FGEF	
N#Cc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1	13832038	FHSZPBQMZOOACK-UHFFFAOYSA-N	359.429	3.142	30	1	FGEF	
CCOC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F	3982756	YLISVVOJYGYVMO-MRXNPFEDSA-N	352.312	3.316	30	1	FGEF	
CSc1nn(-c2c([N+](=O)[O-])c(C)nn2C)c(-c2cccs2)c1C#N	6469850	NTMNWUJSOXLLCJ-UHFFFAOYSA-N	360.424	3.145	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@@H](OC(=O)CC(C)C)[C@H]12	2356407138	QUXRIHQIOTWOIB-JFIYKMOQSA-N	362.422	3.183	30	1	FGEF	
C=CC[C@]1(C)c2c(C)c3c(c(O)c2O[C@@H]1O)C(=O)C(C(C)C)=C(O)C3=O	4098659	WKRCSOAPKREAOF-VQTJNVASSA-N	358.390	3.092	30	1	FGEF	biogenic,in-vitro
C=C1C(=O)C2=C[C@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O	33503984	WJAMERXGFWVGIW-NVQRBQOGSA-N	374.477	3.156	30	1	FGEF	biogenic,in-vitro
C[C@H]1O[C@H](n2c(Cl)c(C#N)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	49031918	VCPHVVYPLPHWOW-SPSVIKBFSA-N	361.612	3.112	30	1	FGEF	
COc1nccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C	587878151	PGBJTQQAIKCCBZ-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(O)cc1	169687587	BKTHXPJDHUQGPT-IEBWSBKVSA-N	369.417	3.299	30	1	FGEF	
CC[N+]1=C(/C=C/c2ccccc2)N(C2CC2)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21	1857537539	WMBRTWUPORCYPL-IDPYQAHBSA-N	371.460	3.425	30	1	FGEF	
C[C@H](NC/N=C/c1ccc(C(N)=O)c(F)c1)c1ccc2ncccc2c1	1857603898	IERQRQDIOPASON-HKNSOBRKSA-N	350.397	3.200	30	1	FGEF	
C=C1CC[C@H]([C@]2(C)CC[C@H](C(C)(C)NC)O2)[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2NC	2356841078	NEMWFIFFLWGFIO-FMSQMDLGSA-N	364.574	3.254	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)C3CCCC3)[C@@H]2CO)cc1	95896019	DRYQKBTZNUWAKS-NJDAHSKKSA-N	350.462	3.207	30	1	FGEF	
C#CCOc1c(OC)cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587439511	KSSSLJHXLFEPMZ-FOIQADDNSA-N	350.370	3.205	30	1	FGEF	
Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N	587890283	YWJNWARZTNKHDF-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
Cc1nc(C#N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880813	APLGXDOQUBKIBY-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
COc1ccc(O[C@H]2C=C[C@H](C#Cc3ccc(F)cc3F)O[C@@H]2CO)cc1	7992569	QWSXXVLWKGHNHH-DZFGPLHGSA-N	372.367	3.088	30	1	FGEF	
O=C(CSC1=CC(=O)c2ccccc2C1=O)Nc1ccc([N+](=O)[O-])cc1	28461005	RQLUVJBGFRVFRR-UHFFFAOYSA-N	368.370	3.230	30	1	FGEF	
CCCNc1cccc(-n2ncc3c(N/N=C\c4ccncc4)ncnc32)c1	72998213	UUZWUKJJOLIQMT-ROTLSHHCSA-N	372.436	3.478	30	1	FGEF	
Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1	45256594	FLYNZEXUURBXAW-JTQLQIEISA-N	352.377	3.139	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2)C1	95596279	VNAPVNJMBHVQTQ-MAKCPWPFSA-N	369.440	3.213	30	1	FGEF	
CCCCc1cn([C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1	299831073	HZXSAEJHQANODX-IBGZPJMESA-N	351.406	3.147	30	1	FGEF	
C=C1C(=O)OC[C@@H]1CCOC(=O)Nc1ccc(C(=O)OCCCC)cc1	299863118	KRSUXOPBRJANON-HNNXBMFYSA-N	361.394	3.311	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cc2noc(CN)n2)cc1	587905841	KKEFHZFMTIBUPG-UHFFFAOYSA-N	353.809	3.181	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)cc1CO	587910706	OSDUPFAMMOMUQW-UHFFFAOYSA-N	352.615	3.398	30	1	FGEF	
Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3ccncc3)nc2c1	20151445	JQQWJSIMDNDVJJ-UHFFFAOYSA-N	359.433	3.350	30	3	FGEF	
COCC#C[C@@H]1c2cc(O)c(OC)cc2CCN1Cc1ccc(OC)cc1	45393879	WVSCEUNJMQFTRQ-HXUWFJFHSA-N	367.445	3.159	30	1	FGEF	
CCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCC(C)C	143181993	LHTCMLDUMOOAEB-BQYQJAHWSA-N	358.486	3.283	30	1	FGEF	
C[C@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)C=C(c2ccccc2F)NO1	587154068	CKCMLHGYEXKDAW-QGZVFWFLSA-N	355.760	3.413	30	1	FGEF	
COc1c(N)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877282	CBTZKUBTMAKCQK-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
COc1ccc(/C=C/C(=O)C(C=O)C(=O)/C=C/c2ccc(OC)cc2)cc1	169724432	OQZPJXRZGXMCGY-FNCQTZNRSA-N	364.397	3.384	30	1	FGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@](C)(COC(C)=O)[C@H]1C[C@@H]3O	201128397	FOSUPIBQARPELG-OPRNFULBSA-N	362.510	3.460	30	1	FGEF	
COc1cc2c(cc1OC)-c1n[nH]c(/C=C/C(=O)c3ccc(N)cc3)c1C2	1857591738	BYIRFIGEYQZXDZ-BQYQJAHWSA-N	361.401	3.476	30	1	FGEF	
C=CCOC[C@H]1C[C@]2(O)C(=O)c3cc(C)ccc3N=C2N1c1ccccc1	1857638527	DDIWZJIMOYNJGU-VGSWGCGISA-N	362.429	3.434	30	1	FGEF	
C=CCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC)c1ccc2ccccc2c1	7992318	ZLBUXOKGIKETAF-MSOLQXFVSA-N	355.390	3.171	30	1	FGEF	
N#Cc1c(N2CCCC2=O)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2	103280011	RXRPOFWAHJBOPE-UHFFFAOYSA-N	368.824	3.338	30	1	FGEF	
CO/C=C/C(=O)c1cc2c3c(c(N)cc(NC(=O)CC(C)C)c3n1)N=C2	68198668	WUKFKEFMNHXYAA-SNAWJCMRSA-N	352.394	3.208	30	1	FGEF	
C=C1C(=O)C[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3	2356620534	WAMOPMAJDMPPBW-XHDPDMNISA-N	356.418	3.218	30	1	FGEF	
CO[C@H](C)CO[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	72181820	LBLCVSGYKDNMHJ-SJKOYZFVSA-N	360.406	3.180	30	1	FGEF	
N#C[C@H](Cc1ccc(-c2ccccc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219319523	OIOPQZQMGBPXIP-JTJHWIPRSA-N	363.436	3.184	30	1	FGEF	
COc1cc(OC)cc(-c2nc3ccc(OCCN(C)C)c(C#N)c3[nH]2)c1	45339311	RTSXSRTWZRIOGR-UHFFFAOYSA-N	366.421	3.059	30	1	FGEF	
COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@H]2CNCCO2)cc1F	149903147	IRARZHZSOOALQE-GOSISDBHSA-N	370.384	3.011	30	1	FGEF	
Cc1cc(Cl)cc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586929007	OTPIVPFUJALNGF-UHFFFAOYSA-N	374.853	3.217	30	1	FGEF	
COc1ccccc1NC1=CC(=O)C(Nc2ccccc2OC)=CC1=O	103214705	JDSAQLXRLDGUPT-UHFFFAOYSA-N	350.374	3.147	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NC3CCCC3)nc2)cc1	113412481	PSFUMPUPCMCGCD-INIZCTEOSA-N	362.477	3.298	30	1	FGEF	
C[C@H](CS)C(=O)N1[C@H](C(=O)O)CS[C@@H]1c1cccc2ccccc12	39339939	OGCGTQYGJQFJCZ-XQAQDONZSA-N	361.488	3.433	30	1	FGEF	
COc1ccc(CNc2nc(C#N)nc3c2NCN3C2CCCC2)cc1	40431118	BIDFXFBRMBGPBH-UHFFFAOYSA-N	350.426	3.101	30	1	FGEF	
CC(=O)N1CCC[C@@]1(Cc1ccccc1C#N)C(=O)OCc1ccccc1	49124803	MCPABBXFSOEADZ-JOCHJYFZSA-N	362.429	3.225	30	1	FGEF	
CC(=O)N=C1C=CC2(C=C1)N[C@H](C)Cc1ccc(F)c(Br)c12	587741217	MIPNWIHFWRXSKZ-YQDUUYOCSA-N	363.230	3.431	30	1	FGEF	
Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)n1	587881279	JNXZBNXTQYQEIK-UHFFFAOYSA-N	368.651	3.456	30	1	FGEF	
N#CC[C@]1([C@@H]2CCOC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587568324	HNEMTHZDJQSEIA-YXKFXFPPSA-N	351.358	3.043	30	1	FGEF	
CC(=O)c1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889681	SOZIOXHFVGJFHA-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C#N)c4)nn23)cc1	169306672	HJHWZUCIFVJNIT-UHFFFAOYSA-N	374.425	3.338	30	1	FGEF	
CC(C)NC(=S)N/N=C1\C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21	58506255	SIMQLWVWLIWXRP-GFXBCDTMSA-N	371.462	3.198	30	1	FGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(OC(F)(F)F)cc1	2356302526	XRARFEGJBPPUIT-IPYPFGDCSA-N	368.355	3.477	30	1	FGEF	
Cc1ccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)cc1	29038255	XOPVZUDHILCAMI-SSINPHCUSA-N	367.430	3.308	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C	261494561	BGEJDLFWYUUIAP-RWFJXAFGSA-N	360.494	3.055	30	1	FGEF	world
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(C(=O)O)c1	587897622	MSAGJIZPZBYAIW-UHFFFAOYSA-N	368.241	3.464	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1[N+](=O)[O-]	587880531	PUIPRSHGMSFCEP-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
O=Cc1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879879	JIUQGVMDNAMRPB-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCS(=O)(=O)C2	963190367	NDYNHIFUDCWHBO-NHCUHLMSSA-N	366.486	3.213	30	1	FGEF	
Fc1ccc(OCCO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)cc1	169311213	HFOPSYGGOYGDPW-FKNXBIFSSA-N	367.380	3.456	30	1	FGEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)([C@@H](OC(C)=O)C[C@@H]2[C@@](C)(CO)CCC[C@]23C)[C@@H]1O	238774947	MMPSMJLFQSNILL-PHGHRUFFSA-N	362.510	3.460	30	1	FGEF	
CCOc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3	169327002	FPCUPTGPDDAOJM-UHFFFAOYSA-N	355.369	3.010	30	1	FGEF	
CC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)OC)cc2)cn1	113413958	YKVSIAKDKRILNT-CVEARBPZSA-N	366.465	3.374	30	1	FGEF	
N#Cc1cc(OCc2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1	28528335	RAZRAFJUUZXUHH-UHFFFAOYSA-N	354.373	3.175	30	1	FGEF	
COc1cc(/C=C2\S/C(=N\N(C)C)N(c3ccccc3)C2=O)ccc1O	49112981	MOMQOICCWYRKEU-QTBWCZOLSA-N	369.446	3.354	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)NCCC(=O)O)cc1	587906876	XGBVEXBRMXDFRX-UHFFFAOYSA-N	372.808	3.345	30	1	FGEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@@]2(OCC)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	4098165	YNGLXZUKGYZCFL-YUZMFRNZSA-N	374.433	3.000	30	1	FGEF	biogenic,in-vitro
O=c1cc(-c2ccccc2)oc2cc(OC[C@H]3CO3)cc(OC[C@@H]3CO3)c12	1857745180	RZEWIOZSINTPGY-HOTGVXAUSA-N	366.369	3.015	30	1	FGEF	
CC=C(C)C(=O)O[C@]1(C2=CC(=O)c3c(O)ccc(O)c3C2=O)CCC1(C)C	2356684395	QMEMWSQNYHQLNY-NRFANRHFSA-N	370.401	3.471	30	1	FGEF	
C=C1CCC=C(C(=O)O)C[C@@H](OC(C)=O)CC(C)(C)C[C@H]1OC(C)=O	2356740890	SGONAANSTCICRU-IAGOWNOFSA-N	352.427	3.407	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(Cl)cc2)[C@H]1O	40847719	ZWWROLFBGFHLTP-IAGOWNOFSA-N	356.809	3.215	30	1	FGEF	
CC[C@H](C1CC1)n1nc(C)nc(Nc2cc(OC)c(C#N)cc2C)c1=O	49785316	LQSIMCJTTIFRJT-MRXNPFEDSA-N	353.426	3.240	30	1	FGEF	
C=CCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]2N1C	263591865	PPULNSMIPKYJFS-NKZPBKNFSA-N	365.264	3.020	30	3	FGEF	
CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1	586938406	JIHXIBLSLOOITF-LBPRGKRZSA-N	354.435	3.178	30	1	FGEF	
CC(C)Cc1ccc([C@H](C)C(=O)N2CCC[C@H]2C(=O)NCCS)cc1	28641366	SMONAHUGIOHNAH-YJBOKZPZSA-N	362.539	3.026	30	1	FGEF	
COc1ccc2c(c1)c(/C(O)=C/C(=O)C(=O)O)cn2Cc1ccc(F)cc1	101029401	VKWUJEVRYSCSRN-NVMNQCDNSA-N	369.348	3.390	30	1	FGEF	
N#CCCc1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N	27877176	PISUUAAHMLPQLL-UHFFFAOYSA-N	373.395	3.114	30	1	FGEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)CC3)[C@@H]2CC1	84723630	CFHWIDOLENEWAL-JOYPKHALSA-N	351.462	3.256	30	1	FGEF	
C=CCCCCC[C@H](OC(C)=O)[C@@H](O)[C@H](C#CC#CCCC)OC(C)=O	238745932	CLZJIIYDOPDQKJ-PCCBWWKXSA-N	362.466	3.154	30	1	FGEF	
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H](OC)C1=O	238737054	JVFJHVFWVWUXMH-KIDXDBITSA-N	359.466	3.291	30	1	FGEF	
CCOC(=O)/C=C1\Oc2cc(OCc3ccc(OC)cc3)ccc2C1=O	1772637260	IYQPBUNMVBOGID-WQRHYEAKSA-N	354.358	3.296	30	1	FGEF	
N#Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)c1	1772589001	TWXFCHIWVYOCEG-LJQANCHMSA-N	373.412	3.008	30	1	FGEF	
CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(C(=O)c3ccc(C#N)cc3)C1)C2	2356600646	SVNUEJDOEBDKHQ-LPHOPBHVSA-N	359.429	3.013	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1	587907077	DKISEFDBJSUXIQ-HNNXBMFYSA-N	369.804	3.186	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(Cc3ccc(CC(=O)O)cc3)nc2c1	587961031	HTRYNNIORPKBTG-UHFFFAOYSA-N	370.206	3.415	30	1	FGEF	
C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1[C@@H](O)[C@@H](C)CCC/C(C)=C/CC[C@@]2(C)O	5845237	ABTAQJSUUVNLJO-XFZUAIFLSA-N	352.471	3.059	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@H](C)CC)[C@]3(C)CCC[C@H](C)[C@@H](C[C@H]12)O3	2356423089	NPKWUQFQJZNTGX-JMGPYZRASA-N	350.455	3.410	30	1	FGEF	
O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1	3821460	NTWPNMLRTBRVIB-IRXDYDNUSA-N	352.544	3.163	30	1	FGEF	
CC=C(C)C=CC=C(C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356342508	FCZYBBDUYXMBIE-QGZVFWFLSA-N	353.418	3.283	30	1	FGEF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@@H]1C(=O)O[C@H](O)[C@H]1O	140598947	JCZUMYXAXWKJTF-KDICJYAYSA-N	350.455	3.217	30	1	FGEF	
C=CCNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3	618007592	HAGHKOLBYNPWDD-UHFFFAOYSA-N	352.463	3.033	30	1	FGEF	
N#CN/C(=N/CCSc1ccccc1)N[C@H]1CC[C@@H](c2cnc[nH]2)CC1	653859705	XLVBAKLSUGNRNY-IYBDPMFKSA-N	368.510	3.244	30	1	FGEF	
COC(=O)c1cc(=O)c2cccc(C#Cc3cc(Cl)ccc3OC)c2[nH]1	587911573	LEJMWCNWAZBOJL-UHFFFAOYSA-N	367.788	3.377	30	1	FGEF	
COC(=O)c1ccc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1	587386878	MCPJDCRQJIMNKR-HXUWFJFHSA-N	350.374	3.138	30	1	FGEF	
CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(C#N)cc4)nc23)CC1	13523675	CDOSRLXPFHPFFJ-UHFFFAOYSA-N	359.433	3.496	30	1	FGEF	
C[C@@H](O)[C@@H](C)NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1	584629395	FPGXZVGYCYRHFR-ZIAGYGMSSA-N	361.401	3.398	30	1	FGEF	
C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(C)cc1	100706489	FVQWFXMPWDMTSW-RVAQLADHSA-N	353.378	3.406	30	1	FGEF	
CCCNC(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(C#N)c2)cc1	100093759	IMISBJBBTMHFDW-AERCQKQUSA-N	360.461	3.084	30	1	FGEF	
COC1=CC(=O)C[C@@H]2C=Cc3ccc4c(c3CNC=C(O)[C@H]12)O[C@@H](C)O4	2356509535	SPOGIZLQHQHSKI-MJLGCCKJSA-N	355.390	3.055	30	1	FGEF	
COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)ccc2OC)c1	85958843	HURFLGWZOULRLM-WJDWOHSUSA-N	371.389	3.128	30	3	FGEF	
CNc1nc(Nc2cnn(CC(C)(C)C#N)c2C)ncc1C(F)(F)F	95583716	PDISIGKAKURBGN-UHFFFAOYSA-N	353.352	3.335	30	1	FGEF	
Cc1ccc2c(c1)[n+](=O)c(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c(C)n2O	653725387	PHQKCDRYVYMEDY-QPJJXVBHSA-N	372.382	3.276	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1N1CCOCC1	587903673	WTCXQZWFKLZGGT-UHFFFAOYSA-N	364.232	3.028	30	1	FGEF	
CC(=O)c1c(C)[nH]c([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1C	587397622	YKBHVZBMOKABTN-HXUWFJFHSA-N	351.406	3.499	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc2n[nH]cc12	587888653	LGUWKXMFAQXYOY-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
COc1ccc(C#Cc2cc(Cl)ccc2OC)c(-c2n[nH]c(=N)o2)c1	587899528	CBTISFZXKBJVCG-UHFFFAOYSA-N	355.781	3.220	30	1	FGEF	
C=C1[C@H](O)[C@]23CC[C@@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@H]2CC[C@@H]1C3	100782608	DKUYNSVJKKPQRW-NSOKOSIWSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
N#Cc1ccc2nc(CO[C@@H]3CN(Cc4ccccc4F)C[C@@H]3F)[nH]c2c1	2356727479	OZXYISQUWXQOBQ-QFBILLFUSA-N	368.387	3.313	30	1	FGEF	
CC(C)(C)C(=O)N1CCN([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1	72142354	UCODIGAGCMUVIQ-HXUWFJFHSA-N	362.477	3.233	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)Cc1ccncc1	95867934	PGTGGUFLKIICSG-XJUOHMSHSA-N	373.456	3.070	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2F)C1	95595911	WTWSRHPHFIWBLD-PTZPRWATSA-N	369.440	3.213	30	1	FGEF	
N#Cc1ccc(Nc2ncnc(Nc3ccc(C(=N)N)cc3)c2[N+](=O)[O-])cc1	473151909	SHIUJOLGVWYPDY-UHFFFAOYSA-N	374.364	3.028	30	1	FGEF	
C=CCOC(=O)C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587803118	WLOZANMKXCMYHC-MGPLVRAMSA-N	356.235	3.457	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccnc(Cl)n1	587876601	JFSRXYOUZIIHCN-UHFFFAOYSA-N	368.651	3.342	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cncc(CC2(O)CCOCC2)c1	587907627	DSHWLWUILUDWBL-UHFFFAOYSA-N	357.837	3.227	30	1	FGEF	
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	13540214	YRTJDWROBKPZNV-SSRXXAERSA-N	350.455	3.459	30	1	FGEF	in-vivo
C=C[C@@H](CC)Nc1ncc2nc(O)[nH]c(=Nc3ccc(F)c(Cl)c3)c2n1	1857627202	OFGFQSYYAHXTSI-VIFPVBQESA-N	374.807	3.460	30	1	FGEF	
CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(OCc3ccoc3)nc2)cc1	142356947	QBKXPOGIYUAGSM-HNNXBMFYSA-N	361.401	3.246	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)[nH]c(C(=O)CC#N)c1C)O2	587397978	ZPNCYTGEONAQJN-FQEVSTJZSA-N	351.406	3.499	30	1	FGEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OCC2=NCCO2)cc1	1772630293	OTLQXACRWUCGOV-XCVCLJGOSA-N	352.346	3.298	30	1	FGEF	
C=CCn1c(O)c(N=NC(=O)CNC(=O)c2ccco2)c2ccccc21	253966568	CHLAHSLRDMXPQR-UHFFFAOYSA-N	352.350	3.166	30	1	FGEF	
N#Cc1ncc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)s1	587021880	LWTMBDBCFYBEMD-UHFFFAOYSA-N	356.366	3.333	30	1	FGEF	
CCC[C@@]1(C(=O)NO)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1	13777042	DMGLFEMZXXMNAA-IBGZPJMESA-N	362.426	3.185	30	1	FGEF	
Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(O)n3)cc2C#N)cc1	1857607748	OMMQRPHBKVCJCN-UHFFFAOYSA-N	361.357	3.307	30	1	FGEF	
CNN1C(=O)c2c(N)c(C#N)c(-c3ccccc3)c(-c3ccccc3)c2C1=O	1859618	FGMWKTXSFWBIGO-UHFFFAOYSA-N	368.396	3.205	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)O[C@H](C(C)(C)O)C2	2356376248	PUJSPQKGZNTZCR-SFHVURJKSA-N	370.401	3.077	30	1	FGEF	
C=CC[C@@H]1C[C@]2([C@@H](C)Cc3cc(OC)c4c(c3)OCO4)OCOC2=CC1=O	2356380929	WAOBWNFUAYREQD-QDUSTFBWSA-N	372.417	3.395	30	1	FGEF	
O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3ccccc3O)cc2)S1	29546823	SPTBBUMHJLEAGZ-OAGJVSPASA-N	353.399	3.182	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CC[C@H](N)C2=O)cc1C	587900365	NQOZYTHWURTEQM-SFHVURJKSA-N	354.837	3.121	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)OCc1ccccc1)=CCC[C@@]1(C)O[C@@H]21	1857628110	JYNBENXIABLDLH-ZVVDCOBXSA-N	368.429	3.486	30	1	FGEF	
C=C(C[C@H](O)C(C)=CCCC(=CCCC(=CCO)CO)CO)C(C)C	2356423566	FXDKKPYZLZGIRL-NRFANRHFSA-N	352.515	3.286	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N[C@@H](C)C3CC3)nc2)cc1	113412443	OPOODBIZLKBNKL-CVEARBPZSA-N	362.477	3.154	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CC1	95798519	QGHPJWJSHFMXIA-SLFFLAALSA-N	350.393	3.082	30	1	FGEF	
C=CC[C@@H]1C(=O)C=C(OC)[C@@]2(OC)[C@H]1O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	238738351	COELSLLVNMRXHB-LUFHTACMSA-N	372.417	3.182	30	1	FGEF	
CCOC(=O)CNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905905	MLSQFZQNDBMCHD-UHFFFAOYSA-N	371.820	3.041	30	1	FGEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1	2356301094	ZDPCONWDOMFXNL-XEZPLFJOSA-N	351.372	3.171	30	1	FGEF	
COc1ccc(CC(=O)Nc2ccc3cc(C(=O)NO)sc3c2)cc1	28900022	FVYCHEIFYJSSMR-UHFFFAOYSA-N	356.403	3.210	30	1	FGEF	
COc1ccc(/C=C/C(=O)OCC(=O)/C=C/c2ccc(O)c(OC)c2)cc1	26569670	SXCXBLRKNKALTJ-KFXZBRJJSA-N	368.385	3.248	30	1	FGEF	
O/N=C(\NCc1ccncc1)c1ccnc(Oc2ccc(F)c(F)c2)c1	72102861	VLZLPLFQXLGAEN-UHFFFAOYSA-N	356.332	3.473	30	1	FGEF	
CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(OC)c1	43947566	IEDFAVBCRSCMKM-MRXNPFEDSA-N	373.386	3.322	30	1	FGEF	
CC[C@@H](C)/C=C(C)\C=C\C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	238755448	SYRNKUQPFVFKTE-BTNXEMFPSA-N	355.434	3.363	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccccc2F)[C@@H]1C#N	95871801	AFRKDICTSWXDDB-XUVXKRRUSA-N	367.424	3.265	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](OC(=O)[C@H](C)CC)CC[C@@](C)(O)[C@@H]3C[C@H]12	238761924	JPOLRLBCAIXQAC-DDHUSZSNSA-N	350.455	3.003	30	1	FGEF	
COc1ccc(OC)c(-c2n[nH]c3c2[C@@H](c2ccco2)[C@@H](C#N)C(=N)O3)c1	169691033	NDGCNWGDTBIDCS-IUODEOHRSA-N	364.361	3.328	30	1	FGEF	
COc1cc(-c2ncnn2-c2sc3c(c2C#N)CCCC3)ccc1O	757981	RYXHOCTUUSOOOE-UHFFFAOYSA-N	352.419	3.460	30	1	FGEF	
C=C1/C=C(\C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)C/C(C)=C/[C@@H](C)C1	85557098	MRDSIEAKMVLPRW-AHDXQNPUSA-N	364.482	3.116	30	1	FGEF	
C=CCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	82064971	DLIGJSALROQWRL-ROUUACIJSA-N	357.454	3.302	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)CCN2	587889296	XLYCERBCTUNBRT-UHFFFAOYSA-N	360.244	3.067	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(Cl)c(C(=O)O)nn2c1	587913225	ZMNGOLQKKDCQAA-UHFFFAOYSA-N	362.172	3.143	30	1	FGEF	
Cc1cc2ncnn2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890996	IWJCQCVOLWUWLY-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
N[C@H](COc1cncc(C#Cc2ccncc2)c1)Cc1c[nH]c2ccccc12	14957386	XWOJZDOMTFSWIB-FQEVSTJZSA-N	368.440	3.307	30	1	FGEF	
C=CC(=O)O[C@@H](C1=CC(=O)c2c(O)ccc(O)c2C1=O)C(C)(C)C=C(C)C	2356347406	PKTWFAFZWVRLPK-FQEVSTJZSA-N	370.401	3.493	30	1	FGEF	
C=C1[C@H](O)[C@]23CC[C@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@H]2CC[C@@H]1C3	100782609	DKUYNSVJKKPQRW-QPRFUBIKSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cccc(OC)c2O)ccc1O	139406856	WIOVKDYTARSUNR-OAMUUVBCSA-N	368.385	3.370	30	1	FGEF	
COc1ccc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)cc1O	140223314	JPUDEIBVUZNDCK-VHOZIDCHSA-N	368.385	3.370	30	1	FGEF	
CCCNC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO	95898268	NYKFFZXKZNVNOG-SLFFLAALSA-N	367.424	3.265	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O	257504782	OOIYDCZXWGFDDL-XBSLQCMUSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
COc1nc(/C(=N/O)Sc2ccc(Cl)cc2)nc(N2CCCC2)n1	621477850	QCYCBQBBYMUOEF-MOSHPQCFSA-N	365.846	3.062	30	1	FGEF	
N#Cc1ccccc1C(=O)Nc1nc2ccccc2n1CCN1CCCC1	299868363	RFFWFPSPKQSIOR-UHFFFAOYSA-N	359.433	3.256	30	1	FGEF	
CN[S@@+](=O)(NC(=O)N(C)c1ccc(Cl)cc1)c1ccc(C)cc1	472490942	WIKDROAQGNWJKB-HSZRJFAPSA-O	352.867	3.402	30	1	FGEF	
N#CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887682	YHGHCWOOOIAWRU-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
O=C1Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1	587884241	GOZAKPTZQZZTPG-UHFFFAOYSA-N	372.251	3.372	30	1	FGEF	
O=C(Cc1nccc2c1[nH]c1ccccc12)O[C@H]1C#CCSCC#C/C=C/1	17256970	BZCUPYKJHDGJMZ-MPUHIQPUSA-N	372.449	3.480	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1O	205802482	ACPBSZFEHLIZFX-ZZXKWVIFSA-N	352.342	3.417	30	1	FGEF	
C[C@H](O)CCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O	2356387740	GLZQRQRHUIYONC-XLAORIBOSA-N	352.471	3.251	30	1	FGEF	
CCCCCCCCc1ccc(Nc2cc(=O)[nH]c(=O)n2CCO)cc1	3653593	ZASJAHDQYVPXIG-UHFFFAOYSA-N	359.470	3.176	30	1	FGEF	
COc1cc(OC)cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)c1	103174509	LLVJEUXUHNHKQK-SFHVURJKSA-N	352.390	3.215	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@]2(O)C#CC(=O)O	2356842169	MLMBQGHFDXSTPD-VTNJRNCZSA-N	358.478	3.129	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc(Cl)c2)[C@H]1O	40847245	NCSBMDAOMUEETK-IAGOWNOFSA-N	356.809	3.215	30	1	FGEF	
C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@@H](C(=O)CCCCC)[C@H]1C2	86053308	XXKNHBAFFJINCK-SREGZYQESA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OC(=O)c1ccccc1	40392725	XISDMEPRTFFDJS-LJQANCHMSA-N	358.415	3.436	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(C(F)(F)F)c3[nH]2)C1=O	587039040	ONEUNIQGJHQQNR-JTQLQIEISA-N	355.341	3.374	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)C1=O	587038199	DSLXBYQSUQNROC-MRVPVSSYSA-N	357.769	3.287	30	1	FGEF	
C=CCOC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587592992	BPQCDMXGSRKUCC-PXNSSMCTSA-N	354.358	3.232	30	1	FGEF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)([C@@H](C)O)CC2=O	587467550	FBWDQBALRCLSAZ-ASSNKEHSSA-N	351.402	3.458	30	1	FGEF	
COc1ccc2nc(CNCc3ccc(/C=C/C(=O)NO)cc3)ccc2c1	1772604446	ZLUYNBGXNXJLNN-IZZDOVSWSA-N	363.417	3.052	30	1	FGEF	
COc1c(OCC=C(C)C[C@@H](O)[C@H]2OC2(C)C)ccc2ccc(=O)oc12	2356462092	FZOMPLAKFHKKTO-AUUYWEPGSA-N	360.406	3.055	30	1	FGEF	
O/N=C1\NCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21	66075021	PZUHKQRSUMVMFJ-UHFFFAOYSA-N	358.361	3.267	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(OC)cc1)CC2=O	14819355	UGQWBAKSJIHTCR-KXBFYZLASA-N	370.401	3.292	30	1	FGEF	biogenic
C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(CC1=O)C(=O)O2	140519964	CROISFXTXKWWQV-OMWUSAIZSA-N	370.401	3.285	30	1	FGEF	
N#Cc1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(Br)cc1	95558240	ZXFJKUJFFQDHCO-LJQANCHMSA-N	367.249	3.243	30	1	FGEF	
C#CCOc1cccc(Cl)c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21	963474552	WFWPNDOCBOZPJX-IFXJQAMLSA-N	371.820	3.054	30	1	FGEF	
COc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1	14946178	XOQDBUVKLIARCP-FOKLQQMPSA-N	374.404	3.279	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCCCCO)ccc12	202394425	LMTSHRMFHCCQPF-UHFFFAOYSA-N	366.373	3.057	30	1	FGEF	
COc1cc2c(c(OC)c1)C(=O)O[C@H](C)C[C@@H]1O[C@H]1CCCCC(=O)C2	203473273	CWACHUZHLFQHRL-DQYPLSBCSA-N	362.422	3.092	30	3	FGEF	
Cc1cc(=O)oc2cc(O[C@H]3C=C[C@@H](C#CC(C)(C)C)O[C@@H]3CO)ccc12	7992169	XKKZGDBDLSLGEV-ZAAXVRCTSA-N	368.429	3.214	30	1	FGEF	
O=C(NO)c1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1	59185441	NUKGEUIHLQDMQZ-UHFFFAOYSA-N	358.353	3.269	30	1	FGEF	
N#Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1	73223718	XKIUPMDBDBVLOR-UHFFFAOYSA-N	353.466	3.249	30	1	FGEF	
C=CCCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)C#CC#CCCC	238736369	LUEUCGBCZCDGBX-HKBOAZHASA-N	362.466	3.154	30	1	FGEF	
C#CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1	621477389	JKNNMGPXTHJZPT-HNNXBMFYSA-N	370.836	3.202	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@@H](CC(=O)O)C(=O)O)c1	587904150	CXKJCBJCMFSHBQ-MRXNPFEDSA-N	358.777	3.391	30	1	FGEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N	587881129	OQUOBTFPGLSLNV-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
C=CC[C@]12CC=C[C@H](O)[C@]1(OC)O[C@@H](Cc1ccc3c(c1)OCO3)[C@H]2C	2356510218	QHESFLLVIBCLKF-LHBNDYAWSA-N	358.434	3.219	30	1	FGEF	
O=C1Cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2C1	587888214	JTJSJEIEHRCOQQ-UHFFFAOYSA-N	372.251	3.372	30	1	FGEF	
CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H](CO)COC(C)=O	2356407578	FLKBJGSHCRELEP-QZTJIDSGSA-N	360.491	3.126	30	1	FGEF	
O=C(/C=C/c1ccn2c(CNCC3CC3)c(-c3ccccc3)nc2c1)NO	136866924	MZPHPQKWDVUIFD-CMDGGOBGSA-N	362.433	3.020	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(-c3cccc(NC(N)=O)c3)nc2c1	587242465	UIXIKWWHTDGPJZ-UHFFFAOYSA-N	356.183	3.355	30	1	FGEF	
O=C[C@H](c1ccc(O)cc1)[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962765011	LVZHNGQPTYROOU-IKGGRYGDSA-N	363.335	3.062	30	1	FGEF	
COC1=CC=C/C(=C\NNc2nc(-c3cccnc3)nc3ccccc23)C1=O	13125682	QXINTUNIIYZQON-BUHFOSPRSA-N	371.400	3.161	30	3	FGEF	
COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)Nc1cccc(N=[N+]=[N-])c1)N2C	26376817	ATORMUMQHOYICG-BARDWOONSA-N	359.386	3.201	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3cnc[nH]3)cc2)cc1	219236091	ZXNGUEQXGGHNRC-QGZVFWFLSA-N	373.456	3.456	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO	95898053	BSUDBHASFVKNIG-HSALFYBXSA-N	353.466	3.416	30	1	FGEF	
CC[C@@H]1OC=CC(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587833521	NJVGLCZHILAXLO-YYFNMXAFSA-N	354.219	3.209	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1=O	587039094	PIRZVYXTMRDUQO-NSHDSACASA-N	371.340	3.254	30	1	FGEF	
C=CCN=c1[nH]c(C)c([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1	587449749	GWVAQJNHGVVMAT-BFUOFWGJSA-N	356.447	3.143	30	1	FGEF	
C=CCn1c2ccccc2n2nc(C)c(-c3ccc4c(O)nc(O)nc4n3)c12	587555872	RVGVDQXMQLKQOG-UHFFFAOYSA-N	372.388	3.200	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(NC(C)=O)n[nH]c1Br	587913280	MVGZCEMDKUIYJC-UHFFFAOYSA-N	368.618	3.192	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OCCC(C)C)nc2)cc1	113412099	BTZPAGYVEDLGIP-KRWDZBQOSA-N	365.477	3.368	30	1	FGEF	
COc1cc(N)c(/C(N)=N/c2cccc(Br)c2)cc1OC	26381633	BPIYSAPOXGHNEI-UHFFFAOYSA-N	350.216	3.086	30	1	FGEF	
C=C(CCOc1c(OC)ccc2ccc(=O)oc12)CC[C@H](O)C(C)(C)O	13481653	NFENMUMDLAIHAN-INIZCTEOSA-N	362.422	3.039	30	1	FGEF	biogenic
CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC	96129598	RWGMLJPFNBJBEV-HMMYKYKNSA-N	352.463	3.379	30	3	FGEF	
O/N=C/c1cn(Cc2cn(-c3ccc(Cl)cc3)nn2)c2ncccc12	653704645	YXDILIXNMQFZNE-DNTJNYDQSA-N	352.785	3.127	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccc(O)cc2)N1	587830523	CSSXAZKNJSDILP-QGHHPUGFSA-N	364.214	3.271	30	1	FGEF	
Cc1ccccc1-c1ccccc1/C=N/OCCN1CC[C@H](C(=O)O)C1	1857558743	VQNHTWKAGOPMKW-OVBDPADQSA-N	352.434	3.419	30	1	FGEF	
COc1cc(C2=NOC(=O)C2=Cc2sccc2C)cc(OC)c1OC	2356373941	KPRGUWLRAIDVCO-UHFFFAOYSA-N	359.403	3.427	30	1	FGEF	
CCOC(=O)c1c(N/C=C2\C=C(C)C=CC2=O)sc2c1CCN(C)C2	104020258	SFEQCJFWZHMMHV-JLHYYAGUSA-N	358.463	3.294	30	3	FGEF	
COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)Nc1ccc(N=[N+]=[N-])cc1)N2C	26376908	AHFHIUFKZLWAFC-LXTVHRRPSA-N	359.386	3.201	30	1	FGEF	
O=C(/C=C/c1ccc(/C(=C\c2ccc(F)cc2)C(=O)NC2CC2)cc1)NO	59282966	MISPHOGDTYWEMU-OGQSDRRVSA-N	366.392	3.164	30	1	FGEF	
CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1nc2ccccc2[nH]1	29346805	OCQHJTWHXNLSJE-PBHICJAKSA-N	374.485	3.324	30	1	FGEF	
C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CCOC(C)=O	2356628515	WLEFIOFRLPLANA-OALUTQOASA-N	358.390	3.320	30	1	FGEF	
C=C(C)[C@H]1CC[C@@]23O[C@@H]2[C@@H](CC(C)=Cc2cc(C(=O)OC)c(o2)C1)OC3=O	2356789033	CULSAMYRMKSEKC-ZEZXVUOJSA-N	372.417	3.451	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1C#N	95898050	BSUDBHASFVKNIG-ZCNNSNEGSA-N	353.466	3.416	30	1	FGEF	
Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3cc(C#N)ccc3F)CO2)on1	148287261	BKMDIQZSLGOGJJ-PNPHSEOMSA-N	372.425	3.028	30	1	FGEF	
Cc1cc(Cl)ccc1C#Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587067122	OMKRMNAENDJFGN-UHFFFAOYSA-N	373.865	3.175	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c12	587084992	LZCAFWJIDMNXCM-UHFFFAOYSA-N	374.235	3.310	30	1	FGEF	
C[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)n1cc([N+](=O)[O-])cn1	587276649	NMDQDLYLKFBBJW-ZETCQYMHSA-N	350.260	3.167	30	1	FGEF	
N#C[C@@]1(c2cccc(Cl)c2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962903414	XGCIXGDCAAAMAG-WMLDXEAASA-N	365.191	3.499	30	1	FGEF	
C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@H]1[C@@H](O)[C@@H](C)CCCC(C)=CCC[C@@]2(C)O	254140583	ABTAQJSUUVNLJO-HJZQSHLLSA-N	352.471	3.059	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]3O[C@@](OC)(C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12)C=C3C	2356447674	AFBZZDSPQOILGX-QKIGPUQLSA-N	374.433	3.000	30	1	FGEF	
COC(=O)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356681135	HXJJCRWMCLCVNI-MKIRHEIYSA-N	372.461	3.056	30	1	FGEF	
N#C[C@@H]1CCCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)F)nc2)n1	204937302	XPMMZDRWKHCEBX-IINYFYTJSA-N	360.368	3.313	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=NNC(N)=S	2356734037	MOQTVGQHEGMMDS-GHPQEMMVSA-N	361.555	3.499	30	1	FGEF	
COc1cccc(C(=O)NC2=CC(=O)/C(=C3\Nc4ccccc4O3)C=C2)c1	136295411	ONIWNNVDPIXDPQ-LTGZKZEYSA-N	360.369	3.164	30	3	FGEF	
CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)o1)C(=O)NC1(C#N)CC1	230564997	ARNUDELAPAGENV-INIZCTEOSA-N	365.433	3.263	30	1	FGEF	
CCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1	96906594	XKIWIMALBQLZAX-UHFFFAOYSA-N	367.530	3.011	30	1	FGEF	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2N1	587122984	FMICAMIUQLIICZ-RMLUDKJBSA-N	371.326	3.477	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(Cc3csc4nccn34)nc2c1	587039298	CGSGVKNMHASOQM-UHFFFAOYSA-N	358.224	3.497	30	1	FGEF	
O=C[C@H](c1ccc(O)cc1)[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962765013	LVZHNGQPTYROOU-IXDOHACOSA-N	363.335	3.062	30	1	FGEF	
CCOC(=O)/C(C#N)=N/Nc1sc2c(c1C(=O)OCC)CCCCC2	1857639458	ZRIIGIYUEPMXFJ-XDHOZWIPSA-N	363.439	3.048	30	1	FGEF	
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(F)c2)cc1)NO	59277380	DHXNTEQUWOMLHT-GGNBMFIYSA-N	366.392	3.164	30	1	FGEF	
COc1ccc(/C=C/C(=O)N2C[C@H]3C[C@@]34C2=CC(=O)c2[nH]c(C)cc24)cc1	26740083	IYZSSEJMAPSPQC-CJGXZHRHSA-N	360.413	3.225	30	1	FGEF	
CCC#CCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cccs3)n2)C1	82081569	GYICCDRIXRKKCE-AWEZNQCLSA-N	372.446	3.212	30	1	FGEF	
COc1cc(/C=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)ccc1O	98083301	HXNMRUBECGEWCK-VXLYETTFSA-N	373.386	3.257	30	1	FGEF	
C[C@H]1CCC(=NNc2ccc3ccccc3c2)c2ncc(C(=O)O)c(=O)n21	253636813	VGWIHPOVZVOUDY-LBPRGKRZSA-N	362.389	3.266	30	1	FGEF	
CC(C)(SCC(=O)O)c1nc2cc(C#N)cc(Br)c2[nH]1	586959329	NCYQUPNXEDIUAO-UHFFFAOYSA-N	354.229	3.250	30	1	FGEF	
O=CNc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879370	OWPNNPYPCVWBFY-UHFFFAOYSA-N	361.228	3.272	30	1	FGEF	
COC(=O)[C@@H]1[C@H](OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	100737989	AHFHIUFKZLWAFC-TUVASFSCSA-N	359.386	3.201	30	1	FGEF	
O=C(/C=C/c1cn([C@@H](/C=C/c2ccccc2)Cc2ccccc2)nn1)NO	72177344	BVNYGIRBEXYSFN-SWRKCRJVSA-N	360.417	3.294	30	1	FGEF	
O=C(NO)c1ccc(-c2ccc(CCNCCc3ccccc3)cn2)s1	40639765	AKTGJDQXBMDDRK-UHFFFAOYSA-N	367.474	3.304	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13733130	RCMKEEXQROBWJI-NGRIMYGSSA-N	358.526	3.380	30	1	FGEF	
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C[C@@H]2F	1857566752	GKAZOGGHNUPGPH-QWHCGFSZSA-N	365.357	3.341	30	1	FGEF	
Cc1cccc(COc2ccc(Br)cc2/C=N/NC(=N)N)c1	28888644	BXNNMNYBEAAGHU-AWQFTUOYSA-N	361.243	3.153	30	1	FGEF	
CC[C@@H](C)CNc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	113414236	NSGJIXWMOQEMMO-IAGOWNOFSA-N	364.493	3.402	30	1	FGEF	
C[C@](O)(CCO)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C	2356542707	BPJRZPAHXODCEI-HIAYFYTISA-N	374.521	3.159	30	1	FGEF	
CCCCC[C@@H](O)C/C=C1/C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	27639386	OBTVQKDILGZFPY-QKZUERBASA-N	352.471	3.395	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O	2356698537	AFDRTBLITUTAGE-XCJLJZCSSA-N	362.466	3.125	30	1	FGEF	
CN1CC[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@@H]1c1nc2ccccc2[nH]1	84705579	KQGCUNKVTNXVJV-VQIMIIECSA-N	374.448	3.392	30	1	FGEF	
Cc1ccccc1Oc1ccc(C#N)cc1S(=O)(=O)NC(=O)NC(C)C	96272713	OUTIFSWPVBTONJ-UHFFFAOYSA-N	373.434	3.055	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(S(N)(=O)=O)c1	587918190	FVOJRVHJWOSHEI-UHFFFAOYSA-N	356.230	3.049	30	1	FGEF	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\n2cnnc2)cc1OC	3255267	GZMLPPMEXOFJTH-KSEXSDGBSA-N	374.404	3.030	30	1	FGEF	
C/C=C\C1=CC2=C(CO1)C(=O)[C@@]1(C)OC(=O)[C@@H](C(=O)CCCCC)[C@@H]1C2	14594768	XXKNHBAFFJINCK-GSLXXECFSA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(OC)cc1	104015851	HYBIJDCUBKSBFO-RVAQLADHSA-N	369.377	3.107	30	1	FGEF	
CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C	2356385123	SMMJMIYMTKDUOP-JOKNJTHLSA-N	350.480	3.418	30	1	FGEF	
NC(N)=N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sccn12	29133534	KYILJEHHCLLGAI-AYSLTRBKSA-N	359.267	3.038	30	1	FGEF	
CNC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1	35259996	LCKFZTYSQDECAE-ZDUSSCGKSA-N	371.462	3.393	30	1	FGEF	
C=C[C@]1(c2ccc(OC)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963227027	LZBVLDKIRUUTHG-IFMALSPDSA-N	360.413	3.272	30	1	FGEF	
COc1cc([C@H]2c3ccc(N(C)C)cc3OC(=N)[C@@H]2C#N)cc2c1OCO2	169687444	OTMKJWDUCFPHGT-KDOFPFPSSA-N	365.389	3.131	30	1	FGEF	
N=C1OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccccc2)[C@@H]1C(N)=O	169724146	ACJRUOKNROMQLP-QKYXUNIQSA-N	360.413	3.280	30	1	FGEF	
[18F]CCOCCOCCOc1ccc(C#Cc2ccc3c(c2)CCN3)cc1	101644293	CWNAXFZRYWFZSG-VNRZBHCFSA-N	368.439	3.436	30	1	FGEF	
C[C@@H](O)CCC[C@@H](O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1	2356499042	PPYRMVKHPFIXEU-NVXWUHKLSA-N	350.455	3.315	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(Br)cc2)Nc2ccccc2S1(=O)=O	148925800	CFOJYPLHPPFZKW-LSDHHAIUSA-N	363.236	3.282	30	1	FGEF	in-vivo
Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)cc1	96272707	OVNDGMOJVDMAFE-UHFFFAOYSA-N	373.434	3.055	30	1	FGEF	
C[C@H](NC(=O)C1CC1)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	142357802	AYJJBIYWOIIQGC-HNNXBMFYSA-N	361.445	3.395	30	1	FGEF	
CC(C)CCc1cc(=O)n2[nH]c(=NCc3ccc(Cl)cc3)c(C#N)c2[nH]1	473249696	YGEXDTAUIAPANK-UHFFFAOYSA-N	369.856	3.170	30	1	FGEF	
COC(=O)c1cc(Br)c2[nH]c(-c3ccc(O)c(C#N)c3)nc2c1	587189140	YSQUAGMGJJSBKR-UHFFFAOYSA-N	372.178	3.356	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc4nc(C)ccc4c3[nH]2)C1=O	587038693	LDVUGNMKWNJRAO-CQSZACIVSA-N	352.419	3.212	30	1	FGEF	
COc1cccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)c1	14946177	AWYYOUZTURFIFO-FOKLQQMPSA-N	374.404	3.279	30	1	FGEF	
CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCC#N	4152783	JPMGRQZJCBBVCO-ICSRJNTNSA-N	363.417	3.207	30	1	FGEF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](S)Cc1ccccc1)C(=O)O	36153601	WTOUTMLLIMSOGX-ATZDWAIDSA-N	371.502	3.366	30	1	FGEF	
Cc1nc2c(nc1C)C(=O)C(Nc1ccc(Br)cc1)=CC2=O	40393371	KRFHTWRCBWYXKR-UHFFFAOYSA-N	358.195	3.231	30	1	FGEF	
CNc1nc(C)c(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2C#N)s1	95596415	OOKAYBMMWNSBPA-UHFFFAOYSA-N	367.394	3.474	30	1	FGEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4[C@H](CO)C[C@@H]3[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1	261084167	CGXAYJDPWPSYLD-PPZGZSAASA-N	370.489	3.278	30	1	FGEF	
C=CCOC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592995	BPQCDMXGSRKUCC-YLJYHZDGSA-N	354.358	3.232	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)[C@H](C#N)C[C@]4(C)[C@@H]3CC[C@]12C	5941324	YOKGUUDIKZCAHM-CGRRXUGTSA-N	358.482	3.189	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@H](COC)NC(C)=O)cc2)cc1	169706474	VBUFNGHUOLHLND-OAQYLSRUSA-N	351.446	3.179	30	1	FGEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl	36476234	OIAXYOYURWHBOP-PYCFMQQDSA-N	358.873	3.298	30	1	FGEF	
CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897839	XORDVBUWLJIIKP-UHFFFAOYSA-N	367.301	3.485	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(c1)CCO2	587888432	LDEHDTZXLWOYLQ-UHFFFAOYSA-N	361.228	3.034	30	1	FGEF	
COC(=O)Cc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)OC	587903590	KJUXNXLBDNQCDJ-UHFFFAOYSA-N	372.804	3.251	30	1	FGEF	
C=C(C)Cn1c2ccc(NC(=O)NCCc3ccccc3)cc2c(=O)n1C	61925955	XDRXNYYGYMGRRS-UHFFFAOYSA-N	364.449	3.280	30	3	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NCC3CCC3)nc2)cc1	113409439	VCSDRBVMIGHQHW-INIZCTEOSA-N	362.477	3.156	30	1	FGEF	
N#Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3F)CCCC2)cc1	40567070	KQQWVJMECBOLPR-UHFFFAOYSA-N	357.410	3.276	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2nonc2c1	587876450	FTQSBQNDKFUQGA-UHFFFAOYSA-N	374.227	3.434	30	1	FGEF	
CC(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1	1857560615	ZQVJJELRIVORCI-MRXNPFEDSA-N	366.339	3.090	30	1	FGEF	
C=C(C)COC1=CC(=O)/C(=C2/NNC=C2c2ccc(OC)c(OC)c2)C=C1	104028318	XVNCRHPPITWWND-LTGZKZEYSA-N	366.417	3.022	30	3	FGEF	
O=C(NO)c1ccc(-c2ccc(CCNCc3ccccc3)cn2)s1	40575610	GYFXMJSZVKYKDQ-UHFFFAOYSA-N	353.447	3.261	30	1	FGEF	
O=C(Nc1ccc2c(/C=N/c3ccccn3)n[nH]c2c1)Nc1nncs1	653737720	HQPGWCSGWPLIAA-QGMBQPNBSA-N	364.394	3.204	30	1	FGEF	
CC(C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587885207	CBKZDJJWMLGZHN-UHFFFAOYSA-N	350.249	3.481	30	1	FGEF	
C[C@H](O)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889311	XPAFOPQMYHBIRK-LBPRGKRZSA-N	363.244	3.152	30	1	FGEF	
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587784037	DAZFCNWQCGLBMC-RYUDHWBXSA-N	352.781	3.426	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1=O	587039489	SIQUBOZEZUFPMJ-LLVKDONJSA-N	355.341	3.374	30	1	FGEF	
N#Cc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCC[C@@H]3N)cc2)c1	1772606985	SXZPZXJTWPGYTE-BDTNDASRSA-N	372.472	3.294	30	1	FGEF	
CCOC(=O)[C@@H]1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2	169306926	LDXGMBSBPBSYGK-WXRRBKDZSA-N	365.429	3.245	30	1	FGEF	
CC[C@@H]1Oc2ccc(Cl)cc2N([C@@H](C)/C(O)=N/CCCOC)C1=O	4686876	KPKNGSJASUFZBD-FZMZJTMJSA-N	354.834	3.226	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@H](N)[C@@H](O)CP(=O)(O)O)cc1	36178116	BGPIKLDZOZBUEW-OALUTQOASA-N	371.458	3.388	30	1	FGEF	
O=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(F)cc21	70460253	TVKHEKZVCHMORX-FSJBWODESA-N	357.776	3.305	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C[C@H](C(C)(C)O)O2	39365434	QPOYBNQNDNYUEU-AHKGRUIUSA-N	370.401	3.077	30	1	FGEF	
CCOC(=O)[C@]1(O)C[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)O1	49803015	QLPRNLHCKHHZHX-BTYIYWSLSA-N	374.433	3.094	30	1	FGEF	
CCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@@H]21	95878400	RSEYRJYLBOMCFA-NQSCKRDGSA-N	361.445	3.311	30	1	FGEF	
Cc1c(O)cc2oc(=O)c(C3=CC(=O)C[C@H](C)O3)cc2c1[C@@H](C)[C@@H](C)O	39030499	GLPFFVIGRLDBSW-JBLDHEPKSA-N	358.390	3.010	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1S(C)(=O)=O	587917210	DMTCVEUYGSYTSM-UHFFFAOYSA-N	365.794	3.060	30	1	FGEF	
CCc1ccc(/N=C2\S[C@@]3(C[C@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772576220	YGRNWIZRVOUDSG-SDXNXARMSA-N	352.463	3.345	30	1	FGEF	
O=C(NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)c1ccccc1	169305050	FUCQIAKRPGWPCM-UHFFFAOYSA-N	360.413	3.193	30	1	FGEF	
COc1c(/C=C\C(=O)c2ccc(O)cc2)ccc2c1C[C@H](C(C)(C)O)O2	85510998	FMKHMNBODOXQLQ-FUKWUPMWSA-N	354.402	3.371	30	1	FGEF	biogenic,in-vitro
CCCCCCCCCCC#Cc1cn([C@@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O	95607161	HWHCIRZNIAWLFC-MOPGFXCFSA-N	358.482	3.281	30	1	FGEF	
N#Cc1cc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2cc1C#N	587119351	BTFAHOOIRFQFNI-UHFFFAOYSA-N	370.338	3.449	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2n1CCCC2	587890846	WTJMYTHYCUEESZ-UHFFFAOYSA-N	362.260	3.237	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)nc1	587895962	LUKZZGBADHRENZ-UHFFFAOYSA-N	351.208	3.432	30	1	FGEF	
C=C1c2cc(O)c(C)c(O)c2O[C@@H](C(C)(C)O)C[C@@H]1OC(=O)C(C)=CC	2356454895	ANDTZZMWLINDGL-JKSUJKDBSA-N	362.422	3.219	30	1	FGEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C1\C=C(C(F)(F)F)NC(c2ccccc2)=N1	104033154	XHPVVOROUDSHKS-SEYXRHQNSA-N	361.279	3.036	30	3	FGEF	
O=C1CCCC2=C1[C@@H](c1cccs1)[C@@H](NC(=O)c1ccccc1)C(=O)O2	66113704	HWXAZRIBNPYZCA-QZTJIDSGSA-N	367.426	3.194	30	1	FGEF	
C[C@H]1CC/C(=N\Nc2cccc3ccccc23)c2ncc(C(=O)O)c(=O)n21	40465792	SGGBSWKURBQYFS-QLDUDCQJSA-N	362.389	3.266	30	1	FGEF	
N=c1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c[nH]1	587089848	CSROMGKEEGEFHR-UHFFFAOYSA-N	352.160	3.295	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3cncnc3)nc2)cc1	113412069	GEXSIMFLEUMMMS-INIZCTEOSA-N	372.428	3.131	30	1	FGEF	
C=C1CC[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@@H]2O[C@@H]3O	2356332165	BQEWXAMCMSCDQX-OKZHVWBLSA-N	372.417	3.248	30	1	FGEF	
O=C(O)CCCCN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1	29547179	APCMKKGDXXTLOK-UHFFFAOYSA-N	357.406	3.281	30	1	FGEF	
Cc1occc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1	219320959	SJILLKINMISQMS-CLWJZODNSA-N	367.424	3.086	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCOCC2)c1C=O	587899716	GBMLSIGDGWBNCS-UHFFFAOYSA-N	355.821	3.398	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([N+](=O)[O-])n1	587889942	HECRXRDEJBVVAR-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cn(CC(=O)O)cn1	963194210	SUTFZBMLVPVUDG-IRLDBZIGSA-N	372.428	3.180	30	1	FGEF	
CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(C#N)c1F	1772635507	BEVIIIDILJKKFS-UHFFFAOYSA-N	350.397	3.435	30	1	FGEF	
Cc1cc(C(=O)O)nn1Cc1cc(C#N)cc2cc(-c3ccccc3)nn12	1772622310	RKYQCDRFPQMDDM-UHFFFAOYSA-N	357.373	3.124	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2cc(C(=O)O)c(OC)cc2OC)cc1OC	6411637	LFBDNVSOAVIRDC-FNORWQNLSA-N	372.373	3.315	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(OC)cc2)c1O	1857551399	HECJLYZLVBYGMV-CLOLKSBNSA-N	354.402	3.482	30	1	FGEF	
O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1	1857567722	WNQOGXCAGLHIGF-AQXNZCSYSA-N	374.387	3.389	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC=C(C)[C@H](O)C1	2356543455	NULPWFRFJXKLME-XCJLJZCSSA-N	366.498	3.051	30	1	FGEF	
CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O	73160197	QZZDIOJZZDJVKI-RWMSCIDHSA-N	372.505	3.077	30	1	FGEF	
N#C[C@H](C(N)=O)[C@@H](S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	36901617	ZTUMRSFHUOBXAC-PSASIEDQSA-N	357.279	3.017	30	1	FGEF	in-vivo
N#CN/C(=N/CCSc1ccccc1)N[C@H]1CC[C@H](c2cnc[nH]2)CC1	653861881	XLVBAKLSUGNRNY-WKILWMFISA-N	368.510	3.244	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(I)cn1	587918025	YBVLKMFLHCHPLQ-UHFFFAOYSA-N	370.577	3.143	30	1	FGEF	
C=C(Br)[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962703344	ILNDHGMJIHLRPQ-GHMZBOCLSA-N	368.124	3.393	30	1	FGEF	
Cc1c(C(=O)c2ccc(C#N)cc2)c2ccccc2n1CCN1CCOCC1	13742548	IIKFUBPAAYRHIW-UHFFFAOYSA-N	373.456	3.385	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc(OCCCO)cc1	200850653	ORCHEVVLZPOZJX-UHFFFAOYSA-N	362.385	3.475	30	1	FGEF	
C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(C(=O)c2ccco2)c2ccc(Cl)cc12	1857603726	SXNSCNUEBNCBLL-WMLDXEAASA-N	371.776	3.339	30	1	FGEF	
C[C@@]1(C(=O)Nc2cccc(C#N)c2)CCN1C(=O)C1(c2ccccc2)CC1	61896367	JJXCBBAVGPCJKW-NRFANRHFSA-N	359.429	3.220	30	3	FGEF	
C[C@H](O)CCC[C@H](O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1	2356499043	PPYRMVKHPFIXEU-RDJZCZTQSA-N	350.455	3.315	30	1	FGEF	
COc1ccc(/C=N\Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1	33395843	SPKHEQRHPVZIPW-QNGOZBTKSA-N	366.469	3.132	30	1	FGEF	
O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc4ccccc34)o2)C1	1857569011	PEJKIHYVHVSEDQ-GAOZUZCBSA-N	363.417	3.086	30	1	FGEF	
C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@H](C)c1c(C(=O)NC)ncn1-2	1857653287	PIPOCLOMPZRSLC-CYBMUJFWSA-N	372.403	3.264	30	1	FGEF	
CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c(cn1)[nH]c1ccccc12	1857771560	BHFFCTLXIMBPDI-UHFFFAOYSA-N	374.400	3.107	30	1	FGEF	
CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(OC)c1	43947345	IEDFAVBCRSCMKM-INIZCTEOSA-N	373.386	3.322	30	1	FGEF	
N/C(=C\C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)C(=O)O	299856914	DFLZMXAKNICYGN-GRSHGNNSSA-N	364.376	3.452	30	1	FGEF	
N#Cc1cc2nc(-c3nc(Cl)cnc3Br)[nH]c2cc1C#N	587005807	ULHSMROIWQUADA-UHFFFAOYSA-N	359.574	3.179	30	1	FGEF	
CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889432	KFKJSUUWYWAHSX-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
COC(=O)c1cc(NC(C)=O)ccc1C#Cc1cc(Cl)ccc1OC	587901354	ZVDDQNWSEWQNJA-UHFFFAOYSA-N	357.793	3.493	30	1	FGEF	
CCCCCC(=O)/C=C/[C@H]1[C@H](C/C=C\CCCC(=O)O)C(=O)C[C@H]1O	100398068	YRTJDWROBKPZNV-OXZJYNKESA-N	350.455	3.459	30	1	FGEF	in-vitro
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1	2356301086	ZDPCONWDOMFXNL-DVOMOZLQSA-N	351.372	3.171	30	1	FGEF	
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#CCCC#N	35298373	IXDDXJIQCGPOHR-UHFFFAOYSA-N	351.410	3.221	30	1	FGEF	
CCCN(CC1CC1)c1nc(NCc2ccc3c(c2)OCO3)ncc1C#N	40917398	YKKZIVOCUDNMCA-UHFFFAOYSA-N	365.437	3.315	30	1	FGEF	
Cc1cc(N/N=C/c2ccc([S@@](C)=O)cc2)c2cc3c(cc2n1)OCO3	84704180	ARXHRMHLQWCGHJ-IVRMOGLSSA-N	367.430	3.455	30	1	FGEF	
COc1ccc(O)c(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c1	140702685	KNFRXGSLSBTHLJ-SNCPXTGUSA-N	368.385	3.370	30	1	FGEF	
CCC(=O)[C@@H](NC)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3C=C[C@@]21C	255211746	GCFVDZFIBUXKDL-ZWFCQKKLSA-N	371.521	3.202	30	1	FGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(OC)c(OC)c1)[C@@H](C2)C3=O	587430188	ZENRLGWHKLLVRM-YCRPNKLZSA-N	365.385	3.269	30	1	FGEF	
COc1cc(C#N)c(OC)n1-c1cccc(Br)c1[N+](=O)[O-]	587935583	CKBFIMNCFILBOQ-UHFFFAOYSA-N	352.144	3.037	30	1	FGEF	
CCCCC[C@@H]1C(=O)C(I)=C[C@@H]1CC(=O)OC	101562134	WZDCVTXXWFPFNM-ZJUUUORDSA-N	350.196	3.264	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	2356567421	SYRNKUQPFVFKTE-GUYCJALGSA-N	355.434	3.363	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@H](CO)N(C)C1=O	2356583320	QNQBPPQLRODXET-GTTYDDTLSA-N	373.493	3.021	30	1	FGEF	
C=C1[C@@H]2CC[C@H]3[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@]3(C2)[C@@H]1O	85912285	DKUYNSVJKKPQRW-KNQUZGJASA-N	350.455	3.322	30	1	FGEF	in-man
N#Cc1ccc([C@@H](c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1	95555746	DVQQMXGIBXDSQD-NRFANRHFSA-N	354.413	3.228	30	1	FGEF	
COC(=O)c1cc2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc2cc1OC	587190453	JGSJJCBUVZORMV-NSHDSACASA-N	351.362	3.370	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ncccc1F	587894165	UBNJSMFEWHEWND-UHFFFAOYSA-N	351.208	3.432	30	1	FGEF	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)[C@H](C#N)C[C@]5(C)[C@H]3CC[C@]12C	13742769	ZBTXSCNVEPQBSY-NWRAJEPYSA-N	371.477	3.411	30	1	FGEF	
Cc1ccc(N/C(S)=C2\C(=O)c3ccccc3N(C)S2(=O)=O)cc1	104021028	FGPWJVPRTFGWJL-MSUUIHNZSA-N	360.460	3.168	30	3	FGEF	
C=CCNc1nc2cc(-c3cccc(NC(C)=O)c3)sc2c(=O)n1C	61903736	AUTQSFHOOAXATR-UHFFFAOYSA-N	354.435	3.218	30	3	FGEF	
COc1nccc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881568	QTPQRWREPBGEPW-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587190374	IDGRMYIMSIWRMO-HNNXBMFYSA-N	362.433	3.407	30	1	FGEF	
C=CCNC(=O)CCc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12	1857772297	SKOCBDUROLQGDJ-UHFFFAOYSA-N	353.374	3.451	30	1	FGEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1OCC	103273791	WEYMMEJYXGIMBL-VAWYXSNFSA-N	369.417	3.040	30	1	FGEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4[C@H](CO)C[C@@H]3[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	261084163	CGXAYJDPWPSYLD-KLAUPGFLSA-N	370.489	3.278	30	1	FGEF	
CCN(CC)CCN=c1ccc(C#Cc2cc(Cl)ccc2OC)c[nH]1	587908141	MHFWAJWXUUZPBT-UHFFFAOYSA-N	357.885	3.319	30	1	FGEF	
O=C1C2=C(O[C@@H](Cn3nncc3-c3ccccc3)C2)C(=O)c2ccccc21	1772581675	DHGBHGKSBRNXGH-CQSZACIVSA-N	357.369	3.067	30	1	FGEF	
O=C(N=C1CCN(c2ccc(Cl)c(Cl)c2)N1)c1ccncc1F	1857548949	BFJCLSVLYSYEGL-UHFFFAOYSA-N	353.184	3.481	30	1	FGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(OC(F)(F)F)cc1	2356302527	XRARFEGJBPPUIT-VNHYZAJKSA-N	368.355	3.477	30	1	FGEF	
Cc1cc(C)c(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(C)c1	100761508	XKUSVKBTJPDEHE-IKGJXOFFSA-N	354.410	3.038	30	1	FGEF	
C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CCOC(C)=O	2356628514	WLEFIOFRLPLANA-MOPGFXCFSA-N	358.390	3.320	30	1	FGEF	
C=C[C@](C)(CO)c1cc2c(=O)c(-c3ccc(O)cc3O)coc2cc1O	210537432	WALCBLZJOBQJDG-HXUWFJFHSA-N	354.358	3.013	30	1	FGEF	
C=C1C(=O)C2=C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O	39161445	WJAMERXGFWVGIW-RMZWBFLNSA-N	374.477	3.156	30	1	FGEF	biogenic,in-vitro
N#Cc1cc(-c2nc3cccc(I)c3[nH]2)ccc1O	587188513	PLYKBJSDEUFAPT-UHFFFAOYSA-N	361.142	3.412	30	1	FGEF	
CCOC(=O)C1=C(CC#Cc2cc(Cl)ccc2OC)C(C)(C)OC1=O	587901205	ZXYZHHUBICCZJS-UHFFFAOYSA-N	362.809	3.285	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1sc(Cl)cc1Cl)C2	13474720	NVSPQWQLZDPWEP-SMJKKVTBSA-N	368.293	3.466	30	1	FGEF	
COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3)N1C	238758653	CQQPGDXOORCKLX-KTGNWYGMSA-N	352.434	3.213	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2)C1	95593218	SAEZFHUKROHNHJ-SYVPYPDPSA-N	351.450	3.074	30	1	FGEF	
CCN=c1scc(-c2cccs2)n1N/C=C1\C=C(OC)C=CC1=O	263592194	AGZGACAGKMWQMQ-WQAHNLNBSA-N	359.476	3.295	30	3	FGEF	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)CC(=O)/C=C/c1ccc(O)c(O)c1	299820432	BKGWMVFFOUMRCT-NSLJXJERSA-N	353.330	3.261	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OCc1ccccc1)=C\CC[C@@]1(C)O[C@@H]21	1772587602	JYNBENXIABLDLH-AWFLHDHLSA-N	368.429	3.486	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@@](C)=O)[C@@H]2C	2356456049	PUIKQNUXMJPABH-XJPCMZARSA-N	350.480	3.318	30	1	FGEF	
COC(=O)[C@H](C#N)C1=C(Sc2cccc(C)c2)C(=O)C(C)=C(C)C1=O	43524029	AJWFIVFEBGCQMC-CQSZACIVSA-N	355.415	3.142	30	1	FGEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c[nH]c2nccc1-2	587888944	SSYXQRKGWJIIHT-UHFFFAOYSA-N	373.243	3.114	30	1	FGEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#CCO)cc1	587605599	BNHYUMXMBOTMAV-NFBKMPQASA-N	372.376	3.439	30	1	FGEF	
C=CCNS(=O)(=O)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587216849	OPIBYNRBLHSKPT-UHFFFAOYSA-N	350.443	3.465	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CCCC[C@H]3N)cc2)cc1	1772655589	QTAPOAIUZAWSEL-FDFHNCONSA-N	372.472	3.294	30	1	FGEF	
N#Cc1c(N)c2c(c(-c3ccccc3)c1-c1ccccc1)C(=O)N(O)C2=O	1859601	MIQINOYXVULBGO-UHFFFAOYSA-N	355.353	3.460	30	1	FGEF	
COC1=CC(=O)c2c(c([C@H](C)Oc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O	28864352	TWWOTYSMWSTGHR-NSHDSACASA-N	370.361	3.291	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(NCC(C)C)n2)cc1	113413939	FBEHRONGWVUDLV-INIZCTEOSA-N	350.466	3.011	30	1	FGEF	
CC1(C)CCC[C@]2(C)C3=C(CC[C@H]12)C[C@@]1(O)C(=O)C(CO)=CC(=O)[C@H]1C3	2356608887	WGXULZLINXZVON-VZVVXEKASA-N	358.478	3.121	30	1	FGEF	
CN/N=C(/c1cc(OC)c(OC)c(OC)c1)c1ccc2c(ccn2C)c1	40412606	FIHNFMPWAJJYDG-ZBJSNUHESA-N	353.422	3.176	30	1	FGEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCO[C@@H](c5ccno5)C4)c23)c1	224899803	NERVYHZAYISIMC-QGZVFWFLSA-N	372.388	3.062	30	1	FGEF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(O)C(=O)CO	254071168	QREPSQOWKKIPJJ-UWUOPEMLSA-N	360.494	3.057	30	3	FGEF	
C=C1C=C(C(=O)O)n2nc(C)c(C#Cc3cc(Cl)ccc3OC)c2N1	587911285	CPTLLWVCHHTCPU-UHFFFAOYSA-N	355.781	3.118	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](O)[C@H](C#N)CN(C)C	587901850	WTNANNWXGIVBAV-DYESRHJHSA-N	368.864	3.483	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cnn(-c2ccccc2)c1=O	587912275	JYWIBTQFKTZAOA-UHFFFAOYSA-N	366.804	3.303	30	1	FGEF	
CC(C)c1nn(C)c2c1[C@](CC#N)(c1cccc(OC(F)F)c1)NCC2	962922009	VHLHXLRFCNWZLE-IBGZPJMESA-N	360.408	3.448	30	1	FGEF	
CC(=N)[C@H](C#N)C(=O)CSc1nnc(COc2ccccc2Cl)o1	13285583	LIJXTGMPZYVNKP-JTQLQIEISA-N	364.814	3.143	30	1	FGEF	
Cc1cnc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc12	167820505	NITIGSNQQNMDMF-UHFFFAOYSA-N	358.323	3.041	30	1	FGEF	
COc1ccc(NC2=CC(=O)c3c(c(C)nc4c3C(=O)CCC4)C2=O)cc1	101899938	CNTVNLJAMVXXRV-UHFFFAOYSA-N	362.385	3.293	30	1	FGEF	
C=C(C)[C@H](C)[C@@H]1C=CCC[C@@H]2O[C@H]2[C@H]2CC(=C)[C@@H](C)[C@@](O)(CC(=O)O1)O2	2356798983	TVKUHAFKZHVVBS-UBYIZVQESA-N	362.466	3.288	30	1	FGEF	
CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1	72112026	GUTDMEYJUYPJFJ-OAQYLSRUSA-N	356.490	3.404	30	1	FGEF	
CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(CCC2)CO3)c1	220718196	KFPPUCOTYZKISY-QFIPXVFZSA-N	359.429	3.223	30	1	FGEF	
O=C1C(Nc2ccc(Br)cc2)=C(Cl)C(=O)c2[nH]cnc21	40865359	AGELTLHZWRVAQW-UHFFFAOYSA-N	352.575	3.114	30	1	FGEF	
COc1cc(/C=C/C(=O)c2ccc(O[C@H]3CO3)cc2)cc(OC)c1OC	1772648433	UFHQHISXLNJMFD-QFXLTXBMSA-N	356.374	3.344	30	1	FGEF	
N#C[C@H](C(=O)COC(=O)c1ccccc1O)c1nc2ccccc2s1	17779726	PGJISQOYNVAVHP-GFCCVEGCSA-N	352.371	3.035	30	1	FGEF	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C	118933339	DGTRXIHBJYCFOX-XNRHGJAWSA-N	373.493	3.161	30	1	FGEF	
COC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C3CC3)n2C)C1=O	26657647	FVPFUPAMTPPMOV-UHFFFAOYSA-N	365.385	3.169	30	1	FGEF	
CC1CCN(CCN(CCNCC(C)(C)S)CC(C)(C)S)CC1	28705873	OMLNTMIBFGHGFW-UHFFFAOYSA-N	361.665	3.027	30	1	FGEF	
C=C1CC[C@H]2CCC(=O)[C@@](O)(C(=O)CC(C)=C[C@@H](OC(C)=O)C1)C2(C)C	2356678527	KAOXFKSKTBAEIB-XGHQBKJUSA-N	362.466	3.300	30	1	FGEF	
N#Cc1ccc2[nH]cc([C@@H](c3ccccc3)c3oc(CO)cc(=O)c3O)c2c1	299834624	UWSPZIUREPMJAU-HXUWFJFHSA-N	372.380	3.371	30	1	FGEF	
O=[N+]([O-])c1cc(C2=NN/C(=N/Cc3ccco3)SC2)ccc1Cl	653663975	NNIWIEBZBVZUGN-UHFFFAOYSA-N	350.787	3.438	30	1	FGEF	
COC(=O)[C@H]1CC(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2O1	587909093	QCWSSPFTIDHIMN-LJQANCHMSA-N	370.788	3.255	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(N2CCN(C)CC2)c1	587903521	IGCCGURLFLPRBP-UHFFFAOYSA-N	368.864	3.313	30	1	FGEF	
O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2cc(F)ccc2F)C1	1857567163	LQPYVPRRUDDNHT-AQXNZCSYSA-N	374.387	3.389	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(NCC(C)C)n2)cc1	113413937	FBEHRONGWVUDLV-MRXNPFEDSA-N	350.466	3.011	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cnc(C)cn1	103202580	AGRMDFOHQBIJRN-HZIHVNRFSA-N	370.449	3.254	30	1	FGEF	
N#Cc1c(-c2ccccc2)cc(N2CCNCC2)n2c1nc1ccccc12	72109207	MBYXDRLTORAXCZ-UHFFFAOYSA-N	353.429	3.436	30	1	FGEF	
CCOC(=O)/C(O)=C/C(=O)/C=C/c1cccn1Cc1ccc(F)c(F)c1	210912861	UYKLPKVIJHNFJX-XWCXEMTOSA-N	361.344	3.402	30	1	FGEF	
COC(=O)[C@@]1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)[C@H]2C)CN1	33913688	UOOWXIRWAHGOBJ-UPCLLVRISA-N	373.452	3.343	30	1	FGEF	
CCCCCCCCNCCS(=O)(=O)NCc1ccc(OC)cc1	72136119	OVNVCPLHRIIWLC-UHFFFAOYSA-N	356.532	3.065	30	3	FGEF	
C=C(C)[C@H](O)Cc1c(OC)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	1911584642	DIJAAMKEHXFGKA-WBVHZDCISA-N	370.401	3.292	30	1	FGEF	
O=c1nc(O)c(/C=N\CCC2=CCCCC2)c(O)n1-c1ccccc1F	261190795	ZBOXQARGGZHWHD-MTJSOVHGSA-N	357.385	3.092	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(CC(=O)OC(C)(C)C)nc1	587907994	JSEVCQKPOHQTGT-UHFFFAOYSA-N	358.825	3.423	30	1	FGEF	
N#Cc1cc2nc(CNc3ncccc3[N+](=O)[O-])[nH]c2cc1C(F)(F)F	587269120	QGJPNAXYOJDDBQ-UHFFFAOYSA-N	362.271	3.369	30	1	FGEF	
O=CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885063	VABUZIPUCDDORY-UHFFFAOYSA-N	360.240	3.445	30	1	FGEF	
C#CC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F	1376652	OQTQVNGFWZDOLM-HXUWFJFHSA-N	368.408	3.181	30	1	FGEF	
C=C(C)COCn1c(CC2=CC=C[C@H]3C=CC=C[C@H]23)c(CC)c(=O)[nH]c1=O	27639368	JQLOFIXWNXNGIM-APWZRJJASA-N	366.461	3.046	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC(=O)C1=C(O)N(O)C[C-](c2ccc(O)cc2)C1=O	2356821223	FYFUGYILYUEVIS-ZDUSSCGKSA-N	370.425	3.476	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(-c2ccccc2)nn1	40847956	RUYXKPSHTCCWFE-OAQYLSRUSA-N	371.396	3.472	30	1	FGEF	
C=CCNC1=N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1C	199422411	QBAYMPBKLNJCGP-HNNXBMFYSA-N	367.371	3.271	30	3	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C\[C@@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O	238743169	RXYQCXVUMLSFHM-YUPCSDDDSA-N	350.455	3.027	30	1	FGEF	
CC(C)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873555	DIZBDIPONFSNKR-HJOGWXRNSA-N	366.549	3.329	30	1	FGEF	
C=CC[C@]12CC=CC(=O)[C@@]1(O)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	238747633	QVEDXFLSTDBEMG-SRXWUYEGSA-N	374.433	3.200	30	1	FGEF	
Cc1cc(=O)oc2cc(O[C@@H]3C=C[C@H](C#CC(C)(C)C)O[C@H]3CO)ccc12	253916089	XKKZGDBDLSLGEV-ZTNFWEORSA-N	368.429	3.214	30	1	FGEF	
COc1ccc(/C=C2\Cc3c(cc(OC)c(OC)c3OC)C2=O)cc1N	653808139	WZMDLUMRKGKZBI-KPKJPENVSA-N	355.390	3.126	30	1	FGEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NO	653799299	DCIISBXJIMIBPK-QGZVFWFLSA-N	356.422	3.295	30	1	FGEF	
O=C[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607987	JNZMEGSJVWNDIV-GHTZIAJQSA-N	362.337	3.154	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1ccc(Br)cc1)[C@@H](C2)C3=O	587420580	XYUDLXIDRRHMJS-KSSFIOAISA-N	373.202	3.300	30	1	FGEF	
Cc1cccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3c(O)cccc32)c1	102405041	SJSWJTGLEAKYRT-NVMNQCDNSA-N	351.358	3.413	30	1	FGEF	
CCCCCCCCNC(=O)CC(=O)Nc1ccccc1C(=O)N(C)C	71316503	JZSIHQAQHICJGC-UHFFFAOYSA-N	361.486	3.194	30	1	FGEF	
COC1=CC(=O)C[C@@H]2C=Cc3ccc4c(c3CNC=C(O)[C@H]12)O[C@H](C)O4	2356509536	SPOGIZLQHQHSKI-RGIROJJOSA-N	355.390	3.055	30	1	FGEF	
C[C@H]1CC/C(=N\Nc2ccc3ccccc3c2)c2ncc(C(=O)O)c(=O)n21	40465668	VGWIHPOVZVOUDY-QLDUDCQJSA-N	362.389	3.266	30	1	FGEF	
CCOC(=O)C1=C(C)N/C(=C/c2c(C)nn(-c3ccccc3)c2Cl)C1=O	95590110	WMDWIEHBBGNUNF-XNTDXEJSSA-N	371.824	3.184	30	1	FGEF	
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CNCc3ccc(F)cc3)[C@@H]2CC1	96910782	VVVKBYGZVMAHMV-NYNCTCTOSA-N	371.452	3.361	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(Cl)cnc(Cl)c3[nH]2)C1=O	587039634	UFYJLDRESLZFLI-ZETCQYMHSA-N	357.222	3.057	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1CN1CCN(C)CC1	587901694	NSKQPOHZQQCOJP-UHFFFAOYSA-N	369.896	3.078	30	1	FGEF	
CC1(c2n[nH]cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1	587887854	BMJYLSHBANTLME-UHFFFAOYSA-N	362.260	3.478	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)O2	587392528	BLMSRXSLPXTWOZ-ZUOKHONESA-N	371.437	3.062	30	1	FGEF	
Cc1nc(N(C)C)ncc1-c1nc2cc(C#N)cc(Br)c2[nH]1	587195268	SOBWCEQXJLPBPZ-UHFFFAOYSA-N	357.215	3.029	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nonc2c1	587885011	ABYAXEYNQQTLFC-UHFFFAOYSA-N	360.200	3.240	30	1	FGEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1	587878518	INJIIFGNOLIOON-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
C=C[C@@]1(c2ccc(OC)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963227030	LZBVLDKIRUUTHG-UNMCSNQZSA-N	360.413	3.272	30	1	FGEF	
C=CC[C@@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@@H]2c1cc(O)c2c(c1)OCO2	2356337397	VDUSKXGWUNCQNY-GUDLYQINSA-N	356.374	3.017	30	1	FGEF	
C=CC[C@]12CC=CC(=O)[C@]1(O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C	2356679362	QVEDXFLSTDBEMG-OZOMQSQASA-N	374.433	3.200	30	1	FGEF	
CC[C@@]1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccsc2)C1=O	78274371	KGMLEMRKOHRCMR-QGZVFWFLSA-N	363.460	3.032	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)/C=C\c1ccc(O)cc1)O[C@@H](C(C)(C)O)C2	95919428	PUJSPQKGZNTZCR-OTIVFRFGSA-N	370.401	3.077	30	1	FGEF	biogenic,in-vitro
O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cc(O)ccc3O)cc2)S1	95573587	SKPGNAWQNLXDLZ-GIADAODISA-N	367.382	3.318	30	1	FGEF	
CC(=NNC(=S)N1CCN(C2CCCCCC2)CC1)c1ccccn1	254047424	ZGAVNXQAROBPJG-UHFFFAOYSA-N	359.543	3.021	30	3	FGEF	
C#CCCCCCOC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1	473135596	JVEQWEQDVCSQIP-ZRDIBKRKSA-N	358.390	3.287	30	1	FGEF	
C=CCc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)c(OC)cc1O	1857591168	WBAGVGPEBPLMOI-JXMROGBWSA-N	368.385	3.489	30	1	FGEF	
Cc1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1	59276581	BSIIPWZQAGKPFQ-PMMWVYMGSA-N	362.429	3.333	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27438392	RCMKEEXQROBWJI-XMUBIYBFSA-N	358.526	3.380	30	1	FGEF	
O=C(C=C(c1ccccc1)c1ccccc1)NCCCCCC(=O)NO	34021847	GVGYMIDPPWDERP-UHFFFAOYSA-N	352.434	3.300	30	1	FGEF	
COc1cc(C)c2c(c1)[C@@H](OC)[C@H]1C(=O)C(O)=C(C(C)C)C(=O)C1=CC2	238757838	YJHITRZMQVMYLB-DYESRHJHSA-N	356.418	3.410	30	1	FGEF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587784036	DAZFCNWQCGLBMC-NWDGAFQWSA-N	352.781	3.426	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCNC2	587887917	FDDYJAOVGBRCSX-UHFFFAOYSA-N	373.283	3.350	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccccc2)C=C[C@@H]1OC(=O)OCC	7992515	LMEOATCLLZCZND-BZSNNMDCSA-N	374.389	3.077	30	1	FGEF	
COc1cc(OC)c(N2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1	28871346	WHXALVCPQCOSEM-MDZDMXLPSA-N	366.461	3.352	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc2occ(-c3ccc(OC)cc3)c(=O)c2c1O	43021056	KHRIMNSVBOMHSN-INIZCTEOSA-N	368.385	3.359	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1cc(C(=O)N2CCOCC2)ccc1F	587916145	DIFGMNFKUDJYDG-UHFFFAOYSA-N	373.811	3.360	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N1CCN(C)CC1	587901774	RXHOPSFYNZOKKR-UHFFFAOYSA-N	368.864	3.136	30	1	FGEF	
C#Cc1cccc(-c2nc3ccc(S(=O)(=O)NCCCC)cc3[nH]2)c1	586881041	RUECTYDPKCRCHD-UHFFFAOYSA-N	353.447	3.290	30	1	FGEF	
CNCc1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587897750	SDYGHRUWFLEQDM-UHFFFAOYSA-N	367.301	3.485	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)NS(C)(=O)=O)cc1	587918256	JEAFFRFTMPXUFY-ZDUSSCGKSA-N	363.866	3.359	30	1	FGEF	
COC1=C/C(=C(\S)N2CCN(c3cccc(Cl)c3)CC2)C=CC1=O	103917711	XUKMYZLOVMNTEW-AQTBWJFISA-N	362.882	3.273	30	3	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CCC1	95666866	DQDHGWGMBISUHJ-HBMCJLEFSA-N	364.420	3.472	30	1	FGEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c1	587231370	WQEBDKWBLKNZJG-UHFFFAOYSA-N	368.400	3.208	30	1	FGEF	
O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2cc(F)ccc2F)C1	1857567164	LQPYVPRRUDDNHT-GIEPYWIESA-N	374.387	3.389	30	1	FGEF	
COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1OC(=O)Nc1cccc(N=[N+]=[N-])c1)N2C	26376818	ATORMUMQHOYICG-LXTVHRRPSA-N	359.386	3.201	30	1	FGEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@]2(OCC)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	104017625	YNGLXZUKGYZCFL-ZLGRQORFSA-N	374.433	3.000	30	1	FGEF	
CC(C)NC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO	95898140	GQNJFXBZXQABNJ-UFYCRDLUSA-N	367.424	3.263	30	1	FGEF	
C=C1C(=O)C[C@@H]2/C=C(/C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238771342	WAMOPMAJDMPPBW-KUOUZPBBSA-N	356.418	3.218	30	1	FGEF	
O=C1CSC(=S)N1N=Cc1c[nH]c2ccc(Br)cc12	254134041	IEDJIGQFRWFTAK-UHFFFAOYSA-N	354.254	3.125	30	1	FGEF	
CO[C@H]1C(=O)C2=C[C@@](O)(C(C)C)CC[C@@H]2[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]12	653851676	YSJAVIBVKKCIGY-UBPUBLDASA-N	364.482	3.205	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc[nH]c2c1O	587879542	TZGWQGKIXYNETP-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
CCOc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880691	YFAXRYCYMQQUGJ-UHFFFAOYSA-N	363.244	3.498	30	1	FGEF	
COc1nc(C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881540	OZUDDBPKXHCEIU-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=C[C@H](CNC(=O)OC(C)(C)C)ON1	587912695	VSXDFVODMBGFJV-OAHLLOKOSA-N	364.829	3.012	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	14819390	PDONMPUBRSPUSC-AWEZNQCLSA-N	354.358	3.056	30	1	FGEF	biogenic
C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccc(C)cn1	1857605800	UWJDWGPVXLZHOB-OEAKJJBVSA-N	351.479	3.302	30	1	FGEF	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](C#N)Cc1ccccc1	1857615008	HSDLXMXANDTTHN-PMACEKPBSA-N	363.461	3.082	30	1	FGEF	
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1ccc2ccccc2c1	7992316	ZLBUXOKGIKETAF-QZTJIDSGSA-N	355.390	3.171	30	1	FGEF	
N#Cc1ccc(N(Cc2ccc(C(F)(F)F)c(O)c2)n2cnnc2)cc1	28701937	HUNSGSQEWSVHEK-UHFFFAOYSA-N	359.311	3.344	30	1	FGEF	
N#CCCNC(=O)[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O	26508727	RRCCFRQCCJOFPS-VQTJNVASSA-N	364.445	3.209	30	1	FGEF	
C=C[C@]1(C)CC[C@@H]2[C@]3(C)CCC[C@](C)(C(=O)OC)[C@@H]3C[C@@H](O)[C@@]2(O)C1	2356464416	IPQZDVGFGITBKD-WYUXNOMOSA-N	350.499	3.460	30	1	FGEF	
N#Cc1cnc(NC(=O)Nc2cc3ccccc3c(Br)n2)cn1	71788616	BEGFHTQIWAHTMR-UHFFFAOYSA-N	369.182	3.303	30	1	FGEF	
O=C1C=C(c2cccnc2)C(=O)c2c(CCNCCc3ccccc3)c[nH]c21	1911576919	FQEIZMGTSXHJLY-UHFFFAOYSA-N	371.440	3.247	30	1	FGEF	
COc1cnc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881325	KMUZDOZIZQSKCL-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
N#Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897686	PHDQVCCIBWRNAK-UHFFFAOYSA-N	350.230	3.032	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(C(=O)O)nn(C)c1C(F)(F)F	587915533	WYVBODUBXFYONF-UHFFFAOYSA-N	358.703	3.199	30	1	FGEF	
CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/O)C[C@H]1[C@@H]2C(=O)OC	1772609276	AZMOSMZXKJAPQI-GZYZUKCASA-N	369.465	3.038	30	1	FGEF	
CN(C)C=C1C(=O)c2c(Br)sc(Br)c2C1=O	1658692	DNTYPWIBBFUMAJ-UHFFFAOYSA-N	365.046	3.098	30	1	FGEF	
CC(C)(C)OC(=O)/N=C(/NCCCc1cnc[nH]1)NCC1CCCCC1	26741860	LAFJVYMXQWYDEC-UHFFFAOYSA-N	363.506	3.393	30	1	FGEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1C(=O)C(CO)=C[C@@H]2O	2356722318	CVIHRYGKKDVPRR-YQYHEUGESA-N	360.494	3.175	30	1	FGEF	
CCCCCCCC(=O)c1ncc(CCS(=O)(=O)CCCN(C)C)o1	73220151	IOAQNRRBRVWKGY-UHFFFAOYSA-N	372.531	3.127	30	1	FGEF	
COCCCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F	14949828	YSMSWYULVKNYGX-NUGSKGIGSA-N	373.388	3.167	30	1	FGEF	
CC(/C=C/C(=O)NO)=C\[C@@H](C)S(=O)(=O)c1ccc(Cl)c(Cl)c1	66112327	QBXGOEVEJDPEBC-GUMARVODSA-N	364.250	3.164	30	1	FGEF	
C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)C(C)=CCOC(C)=O	2356628517	WLEFIOFRLPLANA-RTBURBONSA-N	358.390	3.320	30	1	FGEF	
COc1ccc(-c2oc3c(c2C#CC(C)(C)O)[C@H](OCCO)CC3)cc1	95599170	HUQWAMWHMLDSAN-QGZVFWFLSA-N	356.418	3.074	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C)CC2)nc1C	587903048	IWEREFUUFZTCOU-UHFFFAOYSA-N	355.869	3.204	30	1	FGEF	
CC#CCOc1ccc(S[C@@H](C(=O)NO)c2ccc(OC)cc2)cc1	13585978	VEMPUXZNKSUVFD-GOSISDBHSA-N	357.431	3.436	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)[C@H](C)[C@@H]2c2ccoc2)[C@@]23CCC=C(C)[C@@H]2[C@H]1OC3=O	2356608548	BCTZJXALSWLTGA-VIYLCVQHSA-N	354.402	3.175	30	1	FGEF	
O=C(/C=N/O)c1ccnc(OCC2CCN(Cc3ccccc3)CC2)c1	146127329	AUIPQDCLZFIJIT-LPYMAVHISA-N	353.422	3.015	30	1	FGEF	
N=c1[nH]oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587886862	RRRUNFBVXFVYSZ-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
CN[C@H](C)C(=O)Nc1cc(-c2cncc(F)c2)cc(C#Cc2ccccc2)n1	1772572364	WWOPSFBVKIRPOW-OAHLLOKOSA-N	374.419	3.229	30	1	FGEF	
CC(=O)c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1	205072194	QCDIGBADGQZNRX-PBHICJAKSA-N	351.410	3.183	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3(O)CC3)cc2)cc1	113410833	KLEIMUPGJGUDNZ-KRWDZBQOSA-N	363.457	3.057	30	1	FGEF	
COc1ccc2c3c(n(C)c2c1)[C@@H]1C[C@H]2C(C(C)=O)=COC[C@H]2[C@H](C3)N1C	38895559	XFPCHWBAIJUKFN-MTOHEIAKSA-N	366.461	3.224	30	1	FGEF	
C=CCNC(=O)[C@H]1C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C	36378298	PPULNSMIPKYJFS-TZTCFGBESA-N	365.264	3.020	30	1	FGEF	
O=C(/C=N/O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1	149991842	ZLFDDEVFQQXWST-LPYMAVHISA-N	353.422	3.015	30	1	FGEF	
COc1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1OC	28646507	AJTJRSIKVHGVBW-UHFFFAOYSA-N	374.444	3.209	30	1	FGEF	
Cc1ccc(Oc2cc(/C(=N/O)N3CCOCC3)ccn2)c2c1CCC2	72103032	BDVXUPCJXBTAQQ-XDOYNYLZSA-N	353.422	3.139	30	1	FGEF	
C=CCc1cc2c(cc1O[C@@]13C[C@H](CC=C)C(=O)C=C1OCO3)OCO2	13453960	TXLALJSADHIRMA-XOBRGWDASA-N	356.374	3.272	30	1	FGEF	biogenic
CC(C)C[C@H](NC(=O)OCc1c(Cl)cccc1Cl)C(=O)NCC#N	82065208	KOQOZPLKLFVKGA-AWEZNQCLSA-N	372.252	3.274	30	1	FGEF	
COc1ccc2oc(N3CCN(c4ccccc4)C[C@H]3C#N)cc(=O)c2c1	254134762	OLCKNUQHJOQQCY-MRXNPFEDSA-N	361.401	3.020	30	1	FGEF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cccc(C#N)c4[nH]3)cc12	587037416	INSZIPFUJFWLFA-JTQLQIEISA-N	364.434	3.182	30	1	FGEF	
CCCCCCCCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C	14115727	LBXITKQZOZNVQI-QGZVFWFLSA-O	358.547	3.366	30	1	FGEF	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCCCCC1)C2	14750751	IQGXQSZLWXFGND-KRWDZBQOSA-N	356.514	3.038	30	1	FGEF	
N#Cc1c(N2CCCC2)nn2c(O)cc(Cc3cccc(Cl)c3)nc12	23540898	LWSUDCNANCFSTO-UHFFFAOYSA-N	353.813	3.151	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(OCC)[C@@H]2C[C@H](OC(C)=O)C(C)=C[C@@H]12	238752239	IHTPDLSMQBZELS-HBWRTXEVSA-N	350.455	3.435	30	1	FGEF	
C/C(=N\O)c1ccc2nnc([C@H](C)c3c(F)cc4ncccc4c3F)n2n1	96170393	XNFDWVKEAJHRAH-PWIIRVQRSA-N	368.347	3.301	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(OS(C)(=O)=O)ccc1OC	587919359	LQJDKNGFPLSGRV-UHFFFAOYSA-N	366.822	3.095	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CNC[C@H]2C(=O)O)cc1	587906906	YPNRGCZHBWWLJJ-QZTJIDSGSA-N	355.821	3.136	30	1	FGEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]21C=C(Cl)C(=O)C=C1Cl	963609703	NWPYBBBCCFFIFA-XLFHBGCDSA-N	354.233	3.261	30	1	FGEF	
CC#CCOc1ccc([S@@](=O)[C@@H](CCCCCC)C(=O)NO)cc1	13585936	RBRFAUFMZOIMMS-XDHUDOTRSA-N	351.468	3.041	30	1	FGEF	
CCCCCCCC=C(C)[C@H](O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC	2356462479	SZDORSKCYIOHRW-BZSNNMDCSA-N	353.503	3.454	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1ccc([N+](=O)[O-])cc1	40403204	XOXKVAOVWLVYET-LJQANCHMSA-N	364.357	3.361	30	1	FGEF	
CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccccc2C)n1	82073443	LVRVXEJOPGPXQB-SFHVURJKSA-N	366.417	3.211	30	1	FGEF	
O=C1ON=C2C=C(c3ccc(O)cc3)C[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]12	299818665	AHMPTAFNHKBHQV-WMZOPIPTSA-N	350.330	3.400	30	1	FGEF	
Cc1nc(-c2ccccc2)sc1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587011085	GIUAQVHMZHLSDP-UHFFFAOYSA-N	357.402	3.119	30	1	FGEF	
CCCCCCCCCCCCn1c(=O)n(C)c(=O)c2[nH]c(O)nc21	1552350	UGZKKIWCALSFBY-UHFFFAOYSA-N	350.463	3.050	30	1	FGEF	
C=CC[C@]1(C)c2c(C)c3c(c(O)c2O[C@H]1O)C(=O)C(C(C)C)=C(O)C3=O	4098658	WKRCSOAPKREAOF-WOJBJXKFSA-N	358.390	3.092	30	1	FGEF	biogenic,in-vitro
COc1ccc(Oc2ncccc2/C(=N/O)NCc2cccnc2)cc1	72103147	RNMLMOKEMGKGAW-UHFFFAOYSA-N	350.378	3.203	30	1	FGEF	
CC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(C1CCCC1)[C@H]2CC(C)=O	36382888	ZCYGPUUGPMVYOY-DVBCCOPCSA-N	361.463	3.256	30	1	FGEF	
CCCCCCCC(=O)N[C@@H]1c2ccccc2C[C@@H]1OP(=O)(O)O	43443308	KXPPMEVEDMIOAM-DOTOQJQBSA-N	355.371	3.238	30	1	FGEF	
COc1cc2c(cc1OC)[C@@](O)(c1ccc3c(c1)OCO3)C(C)=C(C)C2=O	238754801	KBWLIVPYBYZFIG-NRFANRHFSA-N	368.385	3.201	30	1	FGEF	
O=C1/C(=C/c2cccc(F)c2)CS(=O)(=O)C/C1=C\c1cccc(F)c1	299833163	JUOKHGCMLRGJLZ-BGPOSVGRSA-N	360.381	3.429	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CN2CCNCC2)c(F)c1	587916886	XGBKKERBEMIAOW-UHFFFAOYSA-N	358.844	3.293	30	1	FGEF	
COC(=O)c1c[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1=O	587909467	XFLWULJYCHNGAC-UHFFFAOYSA-N	367.788	3.377	30	1	FGEF	
COc1cc(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883075	VLKIAUHGCWKRFB-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
CCS(=O)(=O)C[C@](C)(O)c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1C	13986390	OEZNTNQYIUYXBG-HNNXBMFYSA-N	374.384	3.009	30	1	FGEF	
N#CC[C@H]1CC[C@H](n2c(O)nc3cnc(Nc4cccnc4O)nc32)CC1	1857562828	NIIBPFADTOPKBI-HAQNSBGRSA-N	365.397	3.021	30	1	FGEF	
COC1=C[C@H](C(=O)NCc2ccccn2)[C@H](C)[C@@H](c2ccccc2)CC1=O	36381825	RGTSJQGSLJMFMQ-MNEFBYGVSA-N	364.445	3.237	30	3	FGEF	
N#Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)cc2c3c(oc12)CCNC3	147600463	RDQAOMVXVXBUEF-UHFFFAOYSA-N	372.833	3.436	30	1	FGEF	
C=C(C)[C@H]1CC(=O)C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@]1(C)CCC(=O)OC	85943770	HNEFSWKDSZVHAG-XUSGNXJCSA-N	374.433	3.028	30	1	FGEF	biogenic
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(F)c(Br)n3)nc12	587155052	IXGMVGQQQZEGOM-UHFFFAOYSA-N	352.554	3.447	30	1	FGEF	
O=CNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882241	QMSCSWNDBPEXCM-UHFFFAOYSA-N	361.228	3.272	30	1	FGEF	
CC1=C(c2ccc3nc([C@@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)NNC(=O)C1	587191121	PBOVMXPEAWUNNP-CYBMUJFWSA-N	373.416	3.330	30	1	FGEF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)C(F)(F)C1	587131666	AZPUGWMICFLDTL-LBPRGKRZSA-N	373.363	3.276	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc(C#N)cn2)N1	587774563	WJPFGUKBQWEPIS-JDNHERCYSA-N	361.218	3.048	30	1	FGEF	
C=CCc1cccc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c12	587169776	KLWSEFOYFIWXMU-UHFFFAOYSA-N	359.426	3.251	30	1	FGEF	
N#Cc1cc(F)cc(C(=O)N2CCc3oc(-c4ccc(F)cn4)nc3C2)c1	1772590353	HNFIYCVEOIXWEE-UHFFFAOYSA-N	366.327	3.085	30	1	FGEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2ccccc2)C1=O	13559394	ZAZFRSORMPTNQL-UHFFFAOYSA-N	360.406	3.475	30	1	FGEF	
CC(=O)NC[C@H]1CN(c2ccc(/C=C/C(=O)c3ccccc3)cc2)C(=O)O1	28709358	SDLKXEKUQKTHDQ-DLENHJPASA-N	364.401	3.044	30	1	FGEF	
Fc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1	26248893	ZFIMJZNGNMRTHA-ZNLRHDTNSA-N	372.367	3.277	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(O)[nH]c12	587889590	ZYMTYHMPZSVYED-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
C=C(C)[C@H]1Cc2c(cc3c(c2O)C(=O)C[C@H](c2ccc(O)c(O)c2)O3)O1	14827689	LERYOHZJWRNSNO-HZPDHXFCSA-N	354.358	3.390	30	1	FGEF	biogenic
CN(Cc1ccccc1)C(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N	200835123	UWHFUFFIJFINJJ-UHFFFAOYSA-N	359.385	3.319	30	1	FGEF	
C#CCN1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1	1911576913	DHLOYNMCYZPEFY-SFHVURJKSA-N	355.235	3.426	30	1	FGEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873561	DIZBDIPONFSNKR-RBZQAINGSA-N	366.549	3.329	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873390	RIISOTGEFCRHCA-VXNXHJTFSA-N	366.549	3.473	30	1	FGEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873557	DIZBDIPONFSNKR-VXNXHJTFSA-N	366.549	3.329	30	1	FGEF	
COc1ccc(OC)c2c1C(=O)C(Cl)=C(Oc1cccc(O)c1)C2=O	13652347	BZYMWCUPDZXZKV-UHFFFAOYSA-N	360.749	3.318	30	1	FGEF	
O=C1/C(=C/c2ccccc2[N+](=O)[O-])CNC/C1=C\c1ccccc1[N+](=O)[O-]	64403879	YACSEYUCBSJOIQ-KAVGSWPWSA-N	365.345	3.142	30	1	FGEF	
N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1NC1CCCC1	28827295	MCNLELYRLUHKFB-UHFFFAOYSA-N	365.481	3.205	30	1	FGEF	
C=CCN(CCOc1ccccc1)CCc1ccc(NS(C)(=O)=O)cc1	26266404	YNMVNZBVNRNRHR-UHFFFAOYSA-N	374.506	3.168	30	1	FGEF	
C[n+]1c(-c2ccc(/C=C/C=N/NC(=N)N3CCCC3)cc2)cn2ccccc21	26835765	ISDJDXWBGYQOBR-KGZAMESXSA-N	373.484	3.050	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897936	NNNWBBIMLFTPNA-ZACQAIPSSA-N	361.228	3.486	30	1	FGEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cccc(C(N)=O)c3[nH]2)c1	587230438	JNHVVUNUYSDEAK-UHFFFAOYSA-N	368.400	3.208	30	1	FGEF	
N#CCN(CC1CC1)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772571286	KKOVNDIQZVPQQY-WKILWMFISA-N	363.469	3.115	30	1	FGEF	
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=CC(=O)C1)O[C@@H]4OC	2356331314	WHHRTYNDXASKPJ-VPOJOSCRSA-N	362.466	3.267	30	1	FGEF	
CC[C@@H](C)Nc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccco2)n1	82142579	OLLNOTFQKUIWJF-CQSZACIVSA-N	366.425	3.217	30	1	FGEF	
N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)nc2)c1	96903454	OKEDBMJLEWWRHL-UHFFFAOYSA-N	366.384	3.453	30	1	FGEF	
COc1ccc2c(c1OC)[C@@](C)(c1cc(C#N)ccc1O)N(C)[C@H](C)C2	962577897	ZHQCAHICWAODGM-LRTDBIEQSA-N	352.434	3.421	30	1	FGEF	
CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccc(F)cc2)c(C(=O)OC)c1	169725491	UUNRZXKOFRXNBW-QGZVFWFLSA-N	368.364	3.337	30	1	FGEF	
CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN	59786515	FVSKSGJFHGGNFO-ZRDIBKRKSA-N	358.486	3.417	30	1	FGEF	
Clc1cccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@@H]3C4)c1	100829423	RFJAHAPHRGJPNN-KBPBESRZSA-N	359.907	3.148	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@H]2c4ccc(O)cc4O[C@@H]2O3)O1	2356613643	SNZADWQDGYHTOB-BXJCWQANSA-N	352.342	3.055	30	1	FGEF	
O=C(O)C[C@H]1S/C(=N\N=C\c2ccccc2F)N(c2ccccc2)C1=O	29038238	NWLJFJJMXNJHFS-IIAOBIFASA-N	371.393	3.139	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	36189559	RCMKEEXQROBWJI-KVBTWZCSSA-N	358.526	3.380	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CCC1	95871931	MBVIIFJNVBZECO-HBMCJLEFSA-N	364.420	3.472	30	1	FGEF	
CCn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C	587881372	KWDOWOPPSANTED-UHFFFAOYSA-N	350.249	3.229	30	1	FGEF	
N#Cc1cccc([C@]2(c3ccccn3)c3ccsc3CCN2C(N)=O)c1	962707936	IUADIBDKSISAJR-HXUWFJFHSA-N	360.442	3.243	30	1	FGEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OCC)C=C(C)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21	2356745031	YNGLXZUKGYZCFL-NLJKLAEJSA-N	374.433	3.000	30	1	FGEF	
CC(C)=C1C[C@H]2[C@](C)(O)[C@H](OC/C=C(/C)C(=O)O)CC[C@]2(C)CC1=O	238744393	DALKZRGHPUNZEX-UJDBXMCVSA-N	350.455	3.269	30	1	FGEF	
CCCNC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO	95898051	BSUDBHASFVKNIG-SLFFLAALSA-N	353.466	3.416	30	1	FGEF	
COC(=O)C(=O)CC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905076	KBNKUSRFAATENY-UHFFFAOYSA-N	370.788	3.063	30	1	FGEF	
CC(C)c1cc2c3c(c1O)OC(=O)C[C@@]3(C)C1=C(OC(=O)C1(C)C)C2=O	14683922	SLNRYWAUSKGTMP-HXUWFJFHSA-N	356.374	3.116	30	1	FGEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356399660	DBSZDVZLFLCIOQ-FGTMMUONSA-N	374.433	3.192	30	1	FGEF	
COC[C@@H]1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@]3(C)O[C@H]3C[C@@H]21	2356466989	ZQXWIYRAINIQET-HBYOXCMTSA-N	364.482	3.166	30	1	FGEF	
CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@H]4C3)nc2)cc1	142364284	BIDFZPHBPCKHLS-WQTXXOFMSA-N	374.488	3.310	30	1	FGEF	
CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587647058	NYQRJARWLKIDIH-UHFFFAOYSA-N	363.329	3.361	30	1	FGEF	
C=CC[C@H](C(C)=O)[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962704963	ISFIRMFJAWEYTI-SRCQZFHVSA-N	373.346	3.440	30	1	FGEF	
COc1ccc2c(c1OC)[C@]1(C(=O)C(Cl)=C1OC(C)C)N(C)[C@H](C)C2	962639360	VXFBENRYTFTIDN-NSPYISDASA-N	365.857	3.234	30	1	FGEF	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccco2)/C1=C(/O)c1ccc(F)cc1	103805736	JKDSNVJMEZOIEE-FTXAMDISSA-N	371.364	3.019	30	3	FGEF	
O=C(/C=C/c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1	59544386	RJWZFWUEDSEBNZ-APLAAEAHSA-N	352.386	3.138	30	1	FGEF	
C=C1CC[C@H]2[C@](C=O)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=CCOC1=O	2356474525	VZMZFYNASZAKJY-NLEAXPPASA-N	360.450	3.381	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O	14819392	PDONMPUBRSPUSC-CQSZACIVSA-N	354.358	3.056	30	1	FGEF	biogenic
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C	95618845	KTYQBYVMFWLJBV-JKZNPDMWSA-N	360.494	3.055	30	1	FGEF	world
CCCCN1C(=O)/C(=C/N[C@H]2CC[C@H](O)CC2)C(=O)c2cccc(C)c21	473110346	VNLICUIOAXJGCC-KHDMBYRPSA-N	356.466	3.101	30	1	FGEF	
Nc1ccnc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881023	FOHJCZUWMUPPGZ-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
CCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](O)C(N)(CO)CO	38154245	GYIACRCQLNZXCY-PVGHIGJASA-N	373.578	3.038	30	1	FGEF	
N#Cc1cc(F)ccc1-c1nc2ncc(I)cc2[nH]1	587158044	HXEKGFNBUGGIII-UHFFFAOYSA-N	364.121	3.240	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C#N	587885486	KOUIEABVYBXIDI-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
CC(C)n1nccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890190	URVALVQGTDSDSD-UHFFFAOYSA-N	350.249	3.481	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)NC3CCC3)cc2)cc1	169706286	IQPSTYXJZDUARC-QGZVFWFLSA-N	374.484	3.436	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)CC(C)C)[C@@]3(C)CCC[C@H](C)[C@@H](C[C@H]12)O3	238740828	NMFJAXNNHKLGQZ-CQSNOPFVSA-N	350.455	3.410	30	1	FGEF	
C=CCNC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68573701	JQQZWNQVWNPMOY-RXMQYKEDSA-N	369.130	3.324	30	1	FGEF	biogenic
COc1cc2c3c(c1)O[C@](C=O)(c1cccc(Br)c1)[C@@H](C2)C3=O	587416449	BFXXSMIOYHPFQB-KBXCAEBGSA-N	373.202	3.300	30	1	FGEF	
COc1ccc(/C=C2\S/C(=N/Cc3ccccc3)NC2=O)cc1OC	1772618893	LKIIVLAGGVYKTI-BOPFTXTBSA-N	354.431	3.464	30	1	FGEF	
COc1ccc(C(=O)/C=C\c2ccc(O)cc2)c2c1C[C@@H](C(C)(C)O)O2	204399005	DVMVNDJIBYYIFF-SMTIMMHKSA-N	354.402	3.371	30	1	FGEF	
Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccc(C#N)c2)cc1	103281431	VFQZKSKRYNSNAS-UHFFFAOYSA-N	367.430	3.309	30	1	FGEF	
C=CCc1c(OC(C)=O)c2cccnc2n(-c2cccc(OC)c2)c1=O	26185704	UAFIVMCBARWLAD-UHFFFAOYSA-N	350.374	3.048	30	1	FGEF	
C=CC[C@@H]1OC(=O)[C@](C)([C@@H]2C[C@H](CCc3ccccc3)OC(C)(C)O2)[C@@H]1O	2356662301	KNVDJDOAMHEZMG-NJCLPOECSA-N	374.477	3.398	30	1	FGEF	
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C	27626454	YIFXOZWXRGTDDB-ROUUACIJSA-N	362.470	3.201	30	1	FGEF	
Cc1ccc(/C(=N/O)NCc2ccccn2)c(OCc2ccccc2F)n1	72102689	JLQIKLMGDAEMDF-UHFFFAOYSA-N	366.396	3.429	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253647197	RCMKEEXQROBWJI-KQDIIUDESA-N	358.526	3.380	30	1	FGEF	
COC(=O)c1cc(N=C2NC(=O)/C(=C/c3ccc(C)cc3)S2)ccc1O	653722913	VHRVIZSKPPJCNT-SXGWCWSVSA-N	368.414	3.379	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1CCF	587891598	BMZGMFKXENQDGZ-UHFFFAOYSA-N	368.239	3.178	30	1	FGEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCS(=O)(=O)C2	963190366	NDYNHIFUDCWHBO-LEWJYISDSA-N	366.486	3.213	30	1	FGEF	
COc1ccc2c(c1)/C(=N/N=C(C)/C=C(/C)O)c1nc3ccccc3c(=O)n1-2	1772633677	PTCDEBIPFCXIMR-WFYNHFACSA-N	374.400	3.383	30	1	FGEF	
CC(C)Oc1cccc(O)c1-c1cc([C@@H]2CCCNC2)c(C#N)c(N)n1	28338776	JYTIDQGFWDCKPN-CYBMUJFWSA-N	352.438	3.162	30	1	FGEF	
C=C[C@]1(CO)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(C(=O)OC)C(=O)CC[C@@]23C)O1	40676650	SPHXQRHQFUAXLN-CRSZHWGHSA-N	364.482	3.047	30	1	FGEF	
C#CCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC	49792941	UIEXPCWWSIMMTA-ZRDIBKRKSA-N	365.385	3.447	30	1	FGEF	
COc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587877058	SWAGZOWUKJKUQZ-UHFFFAOYSA-N	363.244	3.302	30	1	FGEF	
Nc1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893475	VHUTUIPGQLLVIC-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
CNC(=S)N/N=C1C(=C\c2ccc([N+](=O)[O-])cc2)\C[C@H]2C[C@H]\1C2(C)C	1772647192	OQUFMDUPDWCHDV-JHNQRVIISA-N	358.467	3.494	30	1	FGEF	
O/N=C(/CCCN1CCCN(c2ccccn2)CC1)c1ccc(F)cc1	1857608502	DXUQNBORIUMGPM-NMWGTECJSA-N	356.445	3.392	30	1	FGEF	
CC1(C)[C@H]2CC[C@@H](CCCO)[C@@]13CC(=O)C(CCCCNC(=N)N)=C3C2	2356756638	YAJUXWNVWVYKQQ-LRAJWGHMSA-N	361.530	3.124	30	1	FGEF	
COC(=O)c1sc2cc(C#Cc3ccc(N(C)C)cc3)cnc2c1N	66077098	VVVCRRBNVBLTLH-UHFFFAOYSA-N	351.431	3.131	30	1	FGEF	
COc1ccc(-c2nnc3ccc(C#Cc4ccncc4)cn23)cc1OC	74457230	ABQIQMPBMKLOMB-UHFFFAOYSA-N	356.385	3.208	30	1	FGEF	
CCOC(=O)[C@@H](C#N)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C	587622480	NSWOPPXYFTZXTH-QMMMGPOBSA-N	361.199	3.285	30	1	FGEF	
O[C@@H](CNc1ccc(Br)cc1)CON=C(C1CC1)C1CC1	11422335	AJFXKFBDRMAYOU-HNNXBMFYSA-N	353.260	3.415	30	1	FGEF	
Cc1sc2nc(SCC#N)n(-c3ccc4c(c3)OCO4)c(=O)c2c1C	28949224	VZVPNMIASADGPW-UHFFFAOYSA-N	371.443	3.408	30	1	FGEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1C[C@@H]1OC(=O)[C@]3(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@]13O	2356735170	AHMSSFUETQXFKM-GYMDFRBGSA-N	374.477	3.169	30	1	FGEF	
CN(C(=O)c1ccc(F)cc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	40503696	AWFALZREFKNGQY-ROUUACIJSA-N	354.381	3.043	30	1	FGEF	
N=C(N)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1	13527449	JHWOURGIDUVUSO-KLCVKJMQSA-N	358.445	3.475	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H]3O[C@@](C)([C@@H]3OC(=O)[C@@H](C)CC)[C@@]12C	2356374318	SRAJYCWZFVTAFV-CPVZFBTOSA-N	360.450	3.330	30	1	FGEF	
CC(C)C[C@@H](C(=O)NCC#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	59701879	SLJKRCQAUFVZMR-AWEZNQCLSA-N	358.423	3.488	30	1	FGEF	
CC[C@H](C1CC1)n1cc(C#N)nc(Nc2cc(C)c(OC)nc2C)c1=O	45284133	QYGUHTHFIXOOGG-MRXNPFEDSA-N	353.426	3.240	30	1	FGEF	
Cc1c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2	587029550	QADGATNEKBREHQ-UHFFFAOYSA-N	372.413	3.456	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(NN)nc1C	587903329	ZRKTTXSNLGWLQW-UHFFFAOYSA-N	366.646	3.500	30	1	FGEF	
COC(=O)Nc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cn1	587245475	UGRJSYQYCQSYTQ-UHFFFAOYSA-N	372.182	3.437	30	1	FGEF	
Cn1cccc1C(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1	3956169	BJGMHUNDRFAFTI-QFIPXVFZSA-N	362.477	3.025	30	1	FGEF	
Cc1ccccc1Cn1cc(C(=O)C2=C(O)C(=O)OC2)c2c(O)cccc21	64504082	HTPQFIPEKLYVLA-UHFFFAOYSA-N	363.369	3.255	30	1	FGEF	
C=C(C)Cn1c2ccc(NC(=O)NCc3ccc(F)cc3)cc2c(=O)n1C	61908913	MDKVXQPEFKCRIK-UHFFFAOYSA-N	368.412	3.377	30	3	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]2O	39477182	SZAHIEIJJDKFRX-GEJSIIQBSA-N	374.477	3.156	30	3	FGEF	biogenic,in-vitro
CCOC(=O)c1csc(N/N=C(\C)c2cc3ccccc3oc2=O)n1	43076889	LLRMBQZSAVXCMG-VXLYETTFSA-N	357.391	3.262	30	1	FGEF	
O=C1C=C(N2CCN(c3ccccc3Cl)CC2)C(=O)c2ccccc21	71294759	DHISSFZAEYWUFK-UHFFFAOYSA-N	352.821	3.425	30	1	FGEF	
CC1=CC(=O)c2c(O)cc(-c3cc(O)c4c(c3)C(=O)C(C)=CC4=O)cc2C1=O	144528733	TVNIEZKCCZXOBZ-UHFFFAOYSA-N	374.348	3.415	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)O2	587392524	BLMSRXSLPXTWOZ-RBZFPXEDSA-N	371.437	3.062	30	1	FGEF	
Cc1ccc(Cc2c(N)nn3c2N[C@@H](c2ccccc2)[C@@H](C#N)C3=O)cc1	958004451	AKRHCCHYANYXDM-MSOLQXFVSA-N	357.417	3.311	30	1	FGEF	
CCOC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F	2008764	YLISVVOJYGYVMO-INIZCTEOSA-N	352.312	3.316	30	1	FGEF	
CN(C)CCCNc1onc2c1C(=O)/C(=N\c1ccc(F)cc1)C=C2O	26963509	VWJRUYZVPYVSKN-BKUYFWCQSA-N	358.373	3.045	30	1	FGEF	
COC1=C[C@H](C(=O)NCc2ccccn2)[C@@H](C)[C@H](c2ccccc2)CC1=O	66138217	RGTSJQGSLJMFMQ-IPELMVKDSA-N	364.445	3.237	30	1	FGEF	
Cc1cc2c(o1)C(=O)C1=C(C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]13C)C2=O	85976678	ROKKWWWUAUNDCB-HXUWFJFHSA-N	354.358	3.054	30	1	FGEF	biogenic
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(F)n1	587895459	GKVGAQVYTWZPQZ-UHFFFAOYSA-N	351.208	3.432	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(CO)c1	587894489	LZFYQIHJTHVFEC-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC(C)C)cc1	587918236	HXVGYZVVGQYGGK-UHFFFAOYSA-N	363.866	3.435	30	1	FGEF	
CC[C@@H](C)Oc1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1	169706365	CMFLXVBEKRLBCO-HZPDHXFCSA-N	351.450	3.121	30	1	FGEF	
C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@@H]2CO)cc1	95896024	NNXKPZNWPQRZNC-SXVQQCGYSA-N	353.466	3.414	30	1	FGEF	
COc1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879977	NDDFBZKEDDEXHT-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C[C@H]2F	1857534389	GKAZOGGHNUPGPH-CHWSQXEVSA-N	365.357	3.341	30	1	FGEF	
N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1	4206934	STMNLLRJGRWIOI-WMZOPIPTSA-N	353.809	3.462	30	1	FGEF	
C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C)c(C)c2)c1	20664841	AOJAQUGQIJOPSJ-UHFFFAOYSA-N	362.426	3.159	30	1	FGEF	
COc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cc1Cl	587261828	JZVRRXDHNFLMES-UHFFFAOYSA-N	373.752	3.282	30	1	FGEF	
N#Cc1cc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c2cc1C#N	587112198	QLDMQLBBEGWSBV-UHFFFAOYSA-N	369.306	3.255	30	1	FGEF	
O=Cc1cccc(C=O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879996	NODVEEJFHQSNNM-UHFFFAOYSA-N	374.223	3.329	30	1	FGEF	
CC=C(C)C=CC=C(C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356342507	FCZYBBDUYXMBIE-KRWDZBQOSA-N	353.418	3.283	30	1	FGEF	
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1cccc(Cl)c1	29039296	LSKSBISQBMJQDF-UHFFFAOYSA-N	352.825	3.276	30	1	FGEF	
C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)C(=CC)COC(C)=O	2356635227	XHWUNPZPNDRXBE-MOPGFXCFSA-N	358.390	3.320	30	1	FGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Br)cc1	2356726113	XLLIDDMPQSGISR-DVOMOZLQSA-N	363.255	3.341	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2c(O)[nH]c3ccccc3c2=O)cc1OC	96938801	NGQALDQPFDFJTK-VQHVLOKHSA-N	351.358	3.147	30	1	FGEF	
O=C(C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-])Nc1ccccc1	1536657	BRUPSIPPSGHRGR-CZUORRHYSA-N	359.769	3.050	30	1	FGEF	
COc1cc(C)c2c(c1)[C@H](OC)[C@@H]1C(=O)C(O)=C(C(C)C)C(=O)C1=CC2	2356525378	YJHITRZMQVMYLB-UWJYYQICSA-N	356.418	3.410	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2cc(Cl)c(=O)c(Cl)c2)[C@@H]1O	27556209	GROCLHDPPBKOCQ-HOCLYGCPSA-N	365.216	3.148	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@](C)(CC(=O)O)[C@@H]1CCC(C)=CC(=O)O	2356720521	CAKFMYXVLXBGIL-REVKTFPESA-N	350.411	3.032	30	1	FGEF	
N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCOCC4)cc3)cc12	139417314	SDQRYPMSEJDQLP-UHFFFAOYSA-N	369.428	3.482	30	1	FGEF	
Cc1cccc(Cl)c1N/N=C1\CC[C@H](C)n2c1ncc(C(=O)O)c2=O	40631662	RNERKQYTHJSJDC-JGASNLTESA-N	360.801	3.074	30	1	FGEF	
Cc1cc(N2CCCC2)nc(/N=C(/N)Nc2cccc(C(F)(F)F)c2)n1	45167373	AJBVFQPHUXOGIS-UHFFFAOYSA-N	364.375	3.462	30	1	FGEF	
N#Cc1ccc(Nc2nccc(NS(=O)(=O)c3ccc(F)cc3)n2)cc1	1772625037	OQMIDXVLYLQLSC-UHFFFAOYSA-N	369.381	3.032	30	1	FGEF	
C#Cc1ccc(CN2CCN(CCCc3ccccc3)[C@H](CCO)C2)cc1	19743721	FTCJENMAFZKBFE-XMMPIXPASA-N	362.517	3.169	30	3	FGEF	
C=CCn1c(O)c(/N=N\C(=O)CNC(=O)c2ccco2)c2ccccc21	102496649	CHLAHSLRDMXPQR-MRCUWXFGSA-N	352.350	3.166	30	1	FGEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)[C@@H](O)C2=CO1	2356415133	AUHGRWWWSINDLF-FPOVZHCZSA-N	356.418	3.423	30	1	FGEF	
C=C1CO[C@@H]2c3c(O)ccc(O)c3[C@@H]3OC(=O)[C@@H]4CC[C@H]5[C@H]1CC[C@@]25[C@@H]43	2356838572	MBHXPROXDIPXFX-LBLRJPDOSA-N	354.402	3.376	30	1	FGEF	
Cn1c2c(c3ccc(Cl)c(Cl)c31)[C@H](C#N)C1(CCOCC1)NC2=O	73198109	HIFGQZXAQQIWNF-JTQLQIEISA-N	364.232	3.385	30	1	FGEF	
C/C=C\C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@@H]1C2	86053305	XXKNHBAFFJINCK-DHRKOJTBSA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
CCc1oc(SCc2cc(N3CCOCC3)cc(NCC#N)n2)nc1C	43022276	STJIWVIONURLLU-UHFFFAOYSA-N	373.482	3.005	30	1	FGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587190377	IDGRMYIMSIWRMO-OAHLLOKOSA-N	362.433	3.407	30	1	FGEF	
Cc1ccc([C@]2(CC(C#N)C#N)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1	962898962	GKNRXQZKBQOFOS-FPOVZHCZSA-N	363.392	3.030	30	1	FGEF	
C[C@]1(O)C[C@H](C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cccc(F)c3)c2)C1	1772620879	IQCAGIZJOKVZQI-AZVUBCEASA-N	366.392	3.255	30	1	FGEF	
N#Cc1ncc2nc1OCCCCOc1ccc(Cl)cc1NC(=O)N2	14958168	VMPYQVMKFSUWQM-UHFFFAOYSA-N	359.773	3.197	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccc2c(c1)OCCO2	200823229	OJIRSVGORDEYQW-UHFFFAOYSA-N	362.341	3.191	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc(CCc2ccccc2)c(C(=O)OC)c1O	1857568172	MYGXHCXXKFQMLV-QGZVFWFLSA-N	356.418	3.149	30	1	FGEF	
C=CCc1ccc(OC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(OC)c1	1857749890	ZMGVNLCDOXPRFQ-KRWDZBQOSA-N	350.418	3.380	30	1	FGEF	
C=CCCCN1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	1643700	RJLQTAAAKHJZCK-ZRDDSIGQSA-N	371.436	3.198	30	1	FGEF	
COc1ccc(OC)c(/C(O)=C/C(=O)C(=O)Nc2cc(C)cc(C)c2)c1	8680369	NOERPWXOHHNEDK-BOPFTXTBSA-N	355.390	3.427	30	3	FGEF	
C=C[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)[C@@H](CC(C)C)C(=O)N1	103261204	METURXLAPKJAGG-RDJZCZTQSA-N	371.412	3.022	30	1	FGEF	
CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1nc[nH]n1	101919669	QGSGCSJGERQTDB-KCVFQHSDSA-N	372.479	3.189	30	3	FGEF	
Cc1ccc(/C(=N/O)NC[C@H]2CCCO2)c(OCc2ccccc2F)n1	72184986	SYFMDKLOQHVHTC-OAHLLOKOSA-N	359.401	3.013	30	1	FGEF	
COc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879907	KFMPQFLEYPDFEP-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
C#C[C@]1(C(OCC)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598329	XLFCZRUMQPERGV-UTKZUKDTSA-N	368.385	3.125	30	1	FGEF	
CCc1cc(O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887450	NZMHNBUSPVIOQV-UHFFFAOYSA-N	363.244	3.367	30	1	FGEF	
Nc1n(Cc2ccccc2)c2ccccc2[n+]1CC(=O)Nc1ccccc1	13560576	VMMNQSXSQVAEIZ-UHFFFAOYSA-O	357.437	3.198	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1C(=O)C(CO)=CC2=O	14584796	IEINAOONOAUQPK-XKRAJOFMSA-N	358.478	3.383	30	1	FGEF	
CS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC	31290752	XDOTVMNBCQVZKG-NTLHZVPKSA-N	354.479	3.079	30	1	FGEF	
CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)cc1OC(F)(F)F	34949256	CHXLEFIMSGYBNX-UHFFFAOYSA-N	373.356	3.224	30	1	FGEF	
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC	34987351	QEULZLVHLYBHJN-ZRDIBKRKSA-N	358.486	3.287	30	1	FGEF	
O/N=C(\NCc1ccncc1)c1cccnc1OCc1ccccc1F	72182553	CKBKFNYUYNETIS-UHFFFAOYSA-N	352.369	3.120	30	1	FGEF	
CCCOc1n[nH]c(C(=O)OCC)c1C#Cc1cc(Cl)ccc1OC	587903540	IRGAPNQWYQIZKZ-UHFFFAOYSA-N	362.813	3.437	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc([N+](=O)[O-])c1	587888542	MXLIECQCUPTDOV-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2C[C@H](C(=O)O)CC2=O)c1	587905566	ZOYHIQQSORETOA-OAHLLOKOSA-N	369.804	3.186	30	1	FGEF	
CC(C)(C)NC[C@H](O)CO/N=C1\CCCOc2c1ccc1ccccc21	13976880	WCYXVLNUULLWSU-CULCSUMMSA-N	356.466	3.482	30	1	FGEF	
C=CCn1c(SCC(=O)[C@@H](C#N)C(C)=N)nc2sc(C)c(C)c2c1=O	3470457	RQKLUMRUOYWPHJ-LBPRGKRZSA-N	374.491	3.101	30	1	FGEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C1\NC(c2ccccc2)=C(c2cccs2)N1	104032411	MSBGQPSELXMBBR-RGEXLXHISA-N	363.398	3.278	30	3	FGEF	
C[C@@](O)(c1ccc(S(=O)(=O)c2ccccc2C#N)cc1)C(F)(F)F	64548849	XLFIQXCYNNMIIY-OAHLLOKOSA-N	355.337	3.161	30	1	FGEF	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC[C@@H]2C(=O)CO	2356737113	VZGSPZGMIIYFIV-JRYMJUHKSA-N	360.494	3.057	30	1	FGEF	
NC(=S)N/N=C(\c1ccc(F)cc1)c1ccc(Br)cc1	45373646	JSKBZEBFXBMGOH-AQTBWJFISA-N	352.232	3.174	30	1	FGEF	
Nc1nc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880863	BPBOSDKNJNAUKY-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc(C)c1N	587890072	NRRGHXIODRBSQU-UHFFFAOYSA-N	362.260	3.298	30	1	FGEF	
Cc1cc(NS(=O)(=O)c2ccc(/N=C\c3ccc(C#N)cc3)cc2)no1	835968	ZMRDLBJDXMVBKK-NDENLUEZSA-N	366.402	3.406	30	1	FGEF	
COC(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1	3956216	XEYPTLMTBIQIKN-UHFFFAOYSA-N	356.426	3.035	30	1	FGEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(Cc5cocn5)C[C@@H]3N4)cc2)cc1	100108004	ZIYBKRPCCDRZAD-ZBYYUNFXSA-N	356.429	3.153	30	1	FGEF	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC[C@H]2C(=O)CO	2356737114	VZGSPZGMIIYFIV-JSTITMOMSA-N	360.494	3.057	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2F)C1	95595910	WTWSRHPHFIWBLD-ZZQPOVDQSA-N	369.440	3.213	30	1	FGEF	
CC(C)[C@H](N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)C(=O)OC(C)(C)C	96941848	UPOLRZGMRKDZGN-OKZBNKHCSA-N	374.481	3.087	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2[N+](=O)[O-])c(OC)c1OC	653873560	YEIJWEQEWILYOL-CMDGGOBGSA-N	359.334	3.222	30	1	FGEF	
O=C(/C=N\O)c1ccc(OCC2CCN(Cc3ccccc3)CC2)nc1	149994049	ZLFDDEVFQQXWST-XKZIYDEJSA-N	353.422	3.015	30	1	FGEF	
CCCCNCc1c(-c2ccccc2)nc2ccc(/C=C/C(=O)NO)cn12	143952395	SCCFICCIXPTUCM-ZRDIBKRKSA-N	364.449	3.410	30	1	FGEF	
CN1CCN(c2ccc(-c3[nH]c4c(C(=O)O)cccc4c3C#N)cc2)CC1	587638040	CCNBCJSRPFRMSB-UHFFFAOYSA-N	360.417	3.157	30	1	FGEF	
CC(=O)OC[C@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(C)=O	7992534	OLDTWKJGJZXYRD-PCCBWWKXSA-N	370.445	3.154	30	1	FGEF	
O=C1CCCC2=C1[C@@H](c1cccnc1)N=C(Nc1nc3ccccc3o1)N2	66147909	SHKJZPSERFJRIS-GOSISDBHSA-N	359.389	3.342	30	1	FGEF	
N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CC1	95896236	PTIQMDSIRHZSKU-ZCNNSNEGSA-N	350.393	3.082	30	1	FGEF	
Cc1ccc(N2CCc3ncnc(NCc4ccccn4)c3C2)c(C#N)c1	148786934	OOBDNLPKQOOZRU-UHFFFAOYSA-N	356.433	3.227	30	1	FGEF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C#N)cc1)([C@H](C)O)CC2=O	587467557	FBWDQBALRCLSAZ-ZSEKCTLFSA-N	351.402	3.458	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)C[C@H](O)C(C)(C)O2	14615960	XCGFMISMLHKMLS-BBVFFXRHSA-N	354.402	3.371	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C/c4cccc(F)c4)ncnc32)c1	14946180	FYLWAIJQFCKHDH-AUEPDCJTSA-N	362.368	3.409	30	1	FGEF	
COc1cc(-c2c3c(C)[nH]n(-c4ccccc4)c-3nc(=O)c2C#N)ccc1O	100508989	UJYSCAIPQSGELX-UHFFFAOYSA-N	372.384	3.227	30	3	FGEF	
C=CC[C@]12C(=O)C=C(OC)[C@]3(OC)[C@@H]1[C@]3(C)[C@@H]2c1ccc(OC)c(OC)c1	103547134	FTWXMNGOSVPJRM-PPGORRQASA-N	370.445	3.498	30	1	FGEF	biogenic,in-vitro
CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCO)cc3)ncc2C#N)cc1	28819577	AYGVPBTZFHDDQC-UHFFFAOYSA-N	373.460	3.487	30	1	FGEF	
C=C1CC(CNc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)C1	220654625	HBTHVDASSXYJDR-JCKWVBRZSA-N	351.372	3.398	30	1	FGEF	
CC[C@@H](C)/C=C(C)\C=C/C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	238789427	SYRNKUQPFVFKTE-IAXAGOMLSA-N	355.434	3.363	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(F)(F)F)nc1C(=O)O	587912992	SFDQLSOCQKBIQI-UHFFFAOYSA-N	358.703	3.205	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]2O	15116683	SZAHIEIJJDKFRX-XQUDQRHWSA-N	374.477	3.156	30	1	FGEF	
C=CCCCN1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	1643701	RJLQTAAAKHJZCK-YQORSWRPSA-N	371.436	3.198	30	1	FGEF	
O=S1(=O)Nc2ccc(Cl)cc2[C@](C#Cc2ccccc2)(C2CC2)N1	6578452	BJKPJPSQBXHTOU-SFHVURJKSA-N	358.850	3.257	30	1	FGEF	
C=C(C)COC1=CC(=O)/C(=C2\NC(N)=NC=C2c2ccc(Cl)cc2)C=C1	100493410	OMEDMNPBVRZZIF-MNDPQUGUSA-N	367.836	3.468	30	3	FGEF	
CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1OC	44018152	GHYXWBPHVPWKCP-HNNXBMFYSA-N	373.386	3.322	30	1	FGEF	
CCCCCCC/C=C/C(=O)N1[C@H](CC(C)C)C(=O)[C@@H]([C@H](C)O)[C@H]1O	253761202	USPHRMIDXYGOBA-ZQFXLFJPSA-N	353.503	3.045	30	1	FGEF	
CC(C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)[C@@H](O)CC[C@@]12C	85925738	BKRYNIDYZDMZFQ-GWNMQOMSSA-N	362.422	3.374	30	1	FGEF	biogenic
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ccnn12	587891101	NNGHQWDDTXHBST-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
Cc1[nH]nc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587887846	BJHHPUBKQCMYHP-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)nc1NN	587902901	RUHBYTCHTDPIDC-UHFFFAOYSA-N	366.646	3.500	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccccc1)C[C@@H](O)C(C)(C)O2	14615961	XCGFMISMLHKMLS-QZEKMECESA-N	354.402	3.371	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(OC3CCCC3)nc2)cc1	113236879	FALDGVAXKRHLOI-INIZCTEOSA-N	363.461	3.265	30	1	FGEF	
COC(=O)C1=CCCC(C)=C[C@@H]2OCC(CO)=C2CC[C@@]2(C)O[C@@H]2CC1	2356799646	UQVDHAYFSFQFLQ-QKNQBKEWSA-N	362.466	3.232	30	1	FGEF	
COC(=O)[C@@H](C#N)C1=C(Sc2ccc(C)c(C)c2)C(=O)C(C)=C(C)C1=O	43523812	AYOUIUASBYIUFE-HNNXBMFYSA-N	369.442	3.451	30	1	FGEF	
Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCNCC2)ccc2[nH]ccc12	45348312	MODWLWDUUDGOEB-NSCUHMNNSA-N	372.476	3.405	30	1	FGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccccc12)S(=O)(=O)O	299811121	CHFBTVBFOVHABC-CFGMGRTJSA-N	358.463	3.060	30	1	FGEF	
O=C(/C=N/O)c1ccc(OC[C@H]2CCCCN2Cc2ccccc2)nc1	169307269	TWSWOPPRMJCKCY-MNOULKQQSA-N	353.422	3.158	30	1	FGEF	
CCN(CC)Cc1cc(NC(=S)N/N=C(\C)c2ccccn2)ccc1O	169317601	BDCXZMVUBJRFDI-HYARGMPZSA-N	371.510	3.340	30	1	FGEF	
C=C(C)n1c(=O)n(C(=O)c2cccc(C)c2)c2cc(Br)cnc21	1857639519	OTLRHQYUYVGUBZ-UHFFFAOYSA-N	372.222	3.448	30	1	FGEF	
COc1cc(OC)cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	84602062	IBEYZHFHWNINSR-GQCTYLIASA-N	358.306	3.416	30	1	FGEF	
C=C([C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12)[C@H]1O[C@@H]1/C=C(\C)COC(C)=O	140412089	DRTBQJCHFNAJMN-CFSKQNRSSA-N	360.494	3.499	30	1	FGEF	
COc1cc([C@@H]2/C(=C\c3ccc(O)c(O)c3)C(=O)c3cccn32)ccc1O	653717420	BNQCNHAVQQYUDU-CBHXRGPZSA-N	363.369	3.483	30	1	FGEF	
NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897818	WRWYTJWKINKOAX-UHFFFAOYSA-N	353.274	3.224	30	1	FGEF	
N#Cc1nc(Cl)cc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c12	587041659	OOBORUXZETUCJE-HIFRSBDPSA-N	355.854	3.429	30	1	FGEF	
N#Cc1cccc(C#N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879991	NMMSFHIRZKZGKL-UHFFFAOYSA-N	368.223	3.447	30	1	FGEF	
COc1cccc(C/N=C(/NC#N)NCC23CC4CC(CC(C4)C2)C3)c1	1772609348	GPWUKENQAHFSJJ-UHFFFAOYSA-N	352.482	3.428	30	1	FGEF	
CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)C[C@@H](c1ccccc1)O3	12338851	LRRHINCDBOIOHX-HNNXBMFYSA-N	374.448	3.188	30	3	FGEF	aggregator
CC(=O)O[C@H]1C(=O)[C@@H]2[C@H]3OCC4=C3[C@@](C)(CCC4=O)CC[C@]2(C)[C@H]1C(C)C	169657265	GHUMCLGIWDOJRA-KKQBYTNLSA-N	374.477	3.254	30	1	FGEF	
Cc1c[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1ccc4ccccc4n1)C3=CC2=O	100956564	XWVRYQHKFGMMAD-FPTDNZKUSA-N	355.397	3.365	30	1	FGEF	
Cc1cccc(Cl)c1N/N=C1\CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	40631664	RNERKQYTHJSJDC-MDSXTQFQSA-N	360.801	3.074	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)n1cccn1	587918876	BENVTSOGZUSZKZ-UHFFFAOYSA-N	372.833	3.182	30	1	FGEF	
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(C)c(C#N)c3)[nH]c2c1	587188015	MLJWRXZLHFZPMZ-UHFFFAOYSA-N	368.462	3.441	30	1	FGEF	
O=C1C=Cc2c(c(-c3ccccc3)cn2S(=O)(=O)c2ccccc2)C1=O	1772610639	NNTLSWMUEXRWCZ-UHFFFAOYSA-N	363.394	3.171	30	1	FGEF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2CC(=O)[C@H](C)[C@H]21	2356378915	YIQQRVKZQFGMNS-DHRFBREBSA-N	358.434	3.298	30	1	FGEF	
C[C@@]1(O)C(=O)C=C2C=C(CCCCOCc3ccccc3)OC=C2C1=O	7992339	FDGGLEUOPKAWQR-OAQYLSRUSA-N	354.402	3.001	30	1	FGEF	
CCN1CCN(c2nc(C#Cc3cc(Cl)ccc3OC)cs2)CC1	587920314	CZCNWBVPTYWEPO-UHFFFAOYSA-N	361.898	3.347	30	1	FGEF	
COC(=O)c1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1OC	587192289	YAQOYBQDXNQPKK-NSHDSACASA-N	351.362	3.370	30	1	FGEF	
COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2O)nn1	1857648762	KMKPJMQKEJZYDB-BQYQJAHWSA-N	365.389	3.163	30	1	FGEF	
C[C@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)NO	29473022	LJHKFEGLNOQRNE-JTQLQIEISA-N	359.769	3.348	30	1	FGEF	
C=C(C[C@H](O)C(C)=CCC[C@H](CO)CCCC(=CCO)CO)C(C)C	2356780789	GNDMMQFAFXCKOZ-FPOVZHCZSA-N	354.531	3.366	30	1	FGEF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C[C@H](S)Cc1ccccc1)C(=O)O	36153593	WTOUTMLLIMSOGX-AYOQOUSVSA-N	371.502	3.366	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cn1	587889583	OKHGPBYWUNMYIA-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(Cl)nc(Cl)c3[nH]2)C1=O	587038654	KIVXNWLEEREOQG-ZETCQYMHSA-N	357.222	3.057	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccc(Cl)cc1Cl)C2	13474703	ZDKBVPUVPXHFJQ-VHAAKXEISA-N	362.264	3.404	30	1	FGEF	
COc1ccc(C#C[C@H]2C=C[C@H](Oc3cc(C)cc(C)c3)[C@H](CO)O2)cc1	13783150	JIVRVNBERPGICN-PMVMPFDFSA-N	364.441	3.427	30	1	FGEF	
CN1CCN(c2cccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)c2)CC1	200111197	DKBADOYJGAGSRI-UHFFFAOYSA-N	368.444	3.402	30	1	FGEF	
CCOC(=O)c1csc(NC2=C(Cl)C(=O)c3ccccc3C2=O)n1	1857613779	UXVHRCUPGQPDAB-UHFFFAOYSA-N	362.794	3.261	30	1	FGEF	
N#Cc1ncc2nc1OCC/C=C\COc1ccc(Cl)cc1NC(=O)N2	28826138	RSLOGFWUCIDPEG-UPHRSURJSA-N	371.784	3.363	30	1	FGEF	
C=CCOc1cccc2c1C(=O)c1c(OCC=C)cc(CO)cc1C2=O	473154287	GERINBZSZJILRP-UHFFFAOYSA-N	350.370	3.084	30	1	FGEF	
CCn1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C	587890855	XGAJGIMCXDNNHH-UHFFFAOYSA-N	350.249	3.229	30	1	FGEF	
CNc1c(C#Cc2cc(Cl)ccc2OC)cc(C(=O)OC)cc1[N+](=O)[O-]	587900098	LOUKAEDVYWFMJB-UHFFFAOYSA-N	374.780	3.485	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2cccc(O)c2)N1	587832543	JUIBMQHWZOIIHU-QGHHPUGFSA-N	364.214	3.271	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)COC)cc2)cc1	169706237	CJXPJMMSUGVRHM-KRWDZBQOSA-N	351.446	3.179	30	1	FGEF	
CC1=C[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(CO)CCC[C@]34C)O[C@H]2C1=O	2356446776	FAIIGEDAADKTII-FYUADOIGSA-N	360.494	3.175	30	1	FGEF	
CC1=C2C(=CO[C@@H](C)[C@H]2C)C(=O)C(Cc2c(O)c(C)c(C)oc2=O)=C1O	2356324382	QVWPVQXEWODGHP-KCJUWKMLSA-N	358.390	3.155	30	1	FGEF	
COc1cccc(/C=C/C(=O)OCC(=O)/C=C/c2ccc(O)c(OC)c2)c1	26566615	ROIJKTJXLBANJK-DNLSTQPZSA-N	368.385	3.248	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CC1	95668656	OLGQWMOQCRZOQB-SLFFLAALSA-N	350.393	3.082	30	1	FGEF	
C=CCN=c1[nH]c(C)c([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1	587449753	GWVAQJNHGVVMAT-YJYMSZOUSA-N	356.447	3.143	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CC[C@@H](C(=O)O)CC1	587891139	PKWLHDAYFZUULC-CYBMUJFWSA-N	366.244	3.467	30	1	FGEF	
COc1ccccc1N1CCN(CC/C(=N/O)c2ccc(C)s2)CC1	13861790	VNMIKYPIYOIFPP-SILNSSARSA-N	359.495	3.456	30	1	FGEF	
S=C(N/N=C\c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1	28712749	JFIRIUFTBIIUHF-JCMHNJIXSA-N	363.490	3.199	30	1	FGEF	
CCCCCCCNCCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1	43845735	QQLSFKBGXKCPKV-GOSISDBHSA-N	356.532	3.432	30	1	FGEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC(F)(F)C3)[C@@H]2CC1	84652732	CAYQPNQWOLHPCM-KMCHJYMNSA-N	355.425	3.163	30	1	FGEF	
N#CCc1ccc(-n2cc(COc3ccc4oc(=O)ccc4c3)nn2)cc1	299832830	UDPCSUVRGVBOFR-UHFFFAOYSA-N	358.357	3.019	30	1	FGEF	
N[C@@H]1Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1	587884601	OQZBDYTUCAOLDU-GOSISDBHSA-N	373.283	3.130	30	1	FGEF	
O=C1C=CN(CCc2ccccn2)C(=O)[C@H]1Cc1c(F)cccc1Cl	957634023	JDYMXTIALXLYGC-HNNXBMFYSA-N	358.800	3.201	30	1	FGEF	
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2cccs2)cc1)NO	59275922	TWCNSZAOLBNUSE-HJHNEDDCSA-N	354.431	3.086	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@](C)(CCC[C@H]1C)[C@@H]2OC(=O)CC(C)C	2356614262	NMFJAXNNHKLGQZ-NOZYNBGTSA-N	350.455	3.410	30	1	FGEF	
FCCOCCOCCOc1ccc(C#Cc2ccc3c(c2)CCN3)cc1	40835373	CWNAXFZRYWFZSG-UHFFFAOYSA-N	369.436	3.436	30	1	FGEF	
CCCCCCCCCCC[C@@H](CNC)/C(=C/C(=O)O)CN=C(N)N	85510457	CRXIHEBHZSELIT-YKBBIGDRSA-N	354.539	3.027	30	1	FGEF	biogenic,in-vitro
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(C)=O)[C@](C)(CO)[C@H]1C[C@@H]3O	95918656	OWFBYNFTXVLIMJ-OFFHYKNXSA-N	362.510	3.460	30	1	FGEF	biogenic,in-vitro
CC(C)(C)OC(=O)NC1(c2nc3ccc(C#N)cc3[nH]2)CCC(O)CC1	587237189	MFUROTAEOKGAKO-UHFFFAOYSA-N	356.426	3.089	30	1	FGEF	
OCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O	104693897	HRVZXQURJXQKPZ-UDWIEESQSA-N	364.430	3.266	30	1	FGEF	
Cc1[nH]c2ccccc2c1-c1c(C#N)c(=O)[nH]c2nn(-c3ccccc3)nc12	102889407	AXHNMEZPYVTSKX-UHFFFAOYSA-N	366.384	3.437	30	1	FGEF	
C=C[C@](C)(CO)c1cc2cc(-c3ccc(O)cc3O)c(=O)oc2cc1O	210531035	AVKBAWPVBXNOCM-HXUWFJFHSA-N	354.358	3.013	30	1	FGEF	
N=C(N)N/N=C(/C[C@@H]1OC(=O)c2ccccc21)c1ccc2ccccc2c1	5810481	ICLIXDCBELVJFF-NWUSPQHDSA-N	358.401	3.329	30	1	FGEF	
CC(C)(C)NC[C@@H](O)CO/N=C1\CCCOc2ccc3ccccc3c21	26850233	JEUIRPXQGDNAES-PJWCADQQSA-N	356.466	3.482	30	1	FGEF	
CCCCCC/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCOCC1	103178437	KNYBJDPRSBRQPE-HNENSFHCSA-N	352.500	3.385	30	1	FGEF	
COC(=O)[C@H]1[C@@H](OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@@H]1N2C	26376904	AHFHIUFKZLWAFC-CBBWQLFWSA-N	359.386	3.201	30	1	FGEF	
CCCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(C#N)cc1	36389082	ULDMJRLBZDXGOK-SFHVURJKSA-N	369.852	3.079	30	3	FGEF	
C=C(C(C)=O)[C@@H]1CC(=O)c2c(O)c(C(C)C)c(O)c3c2[C@]1(C)CC(=O)O3	14690261	ZZTRHSUISCWRCE-PRWKNARSSA-N	358.390	3.136	30	1	FGEF	biogenic
CCCOc1ccc(CCC(=O)Nc2ccc(C(=O)NO)cc2)cc1OC	45286881	HKBIMRKUNGCSBB-UHFFFAOYSA-N	372.421	3.174	30	1	FGEF	
COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587428577	KGJPFLWBSLJDGF-ZSDSOXJFSA-N	371.433	3.320	30	1	FGEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCC5)C[C@@H]3N4)cc2)cc1	100104866	DKZWLXOPKKVNHA-KOUNCHBCSA-N	357.457	3.292	30	1	FGEF	
CCC[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)NC(=O)C1=O	138579372	PGUSTONLIMHUIA-PGONBXCCSA-N	359.466	3.459	30	1	FGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(C)=O)[C@](C)(CO)[C@@H]1C[C@H]3O	238744200	OWFBYNFTXVLIMJ-NPXBQTALSA-N	362.510	3.460	30	1	FGEF	
CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(-c2ccc(F)c(F)c2)cc1	653788937	FINCYFHAYKNFPV-INIZCTEOSA-N	362.376	3.341	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCN(C)CC2)cc1C	587908174	NBIRWLKWVORQBC-UHFFFAOYSA-N	355.869	3.204	30	1	FGEF	
COCCOc1ccc(C(=O)O)cc1C#Cc1cc(Cl)ccc1OC	587899494	BMYGSEPOBPKBJM-UHFFFAOYSA-N	360.793	3.472	30	1	FGEF	
C=CCOC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F	14943953	FNXHXOCZEHZZHH-KRWDZBQOSA-N	364.323	3.482	30	1	FGEF	
Cn1cnc2c(C#N)nc(-c3ccc(CCCO)c(C(F)(F)F)c3)cc21	58538367	JDJQLDQXYPUJRN-UHFFFAOYSA-N	360.339	3.451	30	1	FGEF	
O=C(Nc1nnc(C(F)(F)F)s1)C(F)(C(F)(F)F)C(F)(F)F	68575032	GMPVWMLVTVITAI-UHFFFAOYSA-N	365.152	3.328	30	1	FGEF	biogenic
COc1cc2c3c(c1)O[C@@](C)(c1c(C)[nH]c(C(=O)CC#N)c1C)[C@@H](C2)C3=O	587439022	TXOXUUTYXAINRR-LHSJRXKWSA-N	364.401	3.399	30	1	FGEF	
COC(=O)Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-]	587903409	FTBZMHZDKWJLJI-UHFFFAOYSA-N	359.765	3.372	30	1	FGEF	
Cc1cc(C#N)cc(Cl)c1C/N=c1\c(O)c(O)\c1=N/[C@H](C)C(C)(C)C	28227494	IGKXFYBDVKDARI-RXTARXRVSA-N	359.857	3.243	30	1	FGEF	
CCCN(C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C	43013727	XYMHKSJVWXJZNC-SFKFPXOQSA-N	353.850	3.226	30	1	FGEF	
CC#CCOc1ccc(S[C@H](C(=O)NO)c2ccc(OC)cc2)cc1	13585980	VEMPUXZNKSUVFD-SFHVURJKSA-N	357.431	3.436	30	1	FGEF	
OCCO/N=C1/c2ccccc2-c2ccc(OCCN3CCCCC3)cc21	26579515	LWPQYSHVQYANSS-FCQUAONHSA-N	366.461	3.293	30	1	FGEF	
CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1	73200025	YUZDOKGVYDKRFQ-AWEZNQCLSA-N	351.328	3.107	30	1	FGEF	
COc1ccc(C(=O)/C=C/N2CCC(O)(c3ccccc3)CC2)c(O)c1	45354620	BCVZPUHUOUBYEU-FMIVXFBMSA-N	353.418	3.081	30	1	FGEF	
N#Cc1ccc(Nc2nccc(OCC(=O)Nc3ccc(F)cc3)n2)cc1	299866540	WDJBEHGEWCAZCU-UHFFFAOYSA-N	363.352	3.248	30	1	FGEF	
COC1=C(OC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc2C1=O	587402573	FKCKNEDTHJCEER-NRFANRHFSA-N	365.385	3.139	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ncoc2c1	587889227	WUZNXZMZDVPQHW-UHFFFAOYSA-N	360.200	3.240	30	1	FGEF	
C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=S)Nc1ccc(C#N)cc1	1245889517	BDEOIFYIWXPVNM-ZDUSSCGKSA-N	360.483	3.196	30	1	FGEF	
Cc1c(-c2ccccc2)c(C#N)c2nnn(-c3ccc(Cl)cc3)c(=O)n12	1657796	VPJSYPPDCZFZRB-UHFFFAOYSA-N	361.792	3.381	30	1	FGEF	
NC1=NC=C(c2ccccc2)/C(=C2/C=CC(OCc3ccccc3)=CC2=O)N1	103756020	ARVXTWWDVKVSID-ZBJSNUHESA-N	369.424	3.439	30	3	FGEF	
CC(=C/[C@H](C)[C@H](C)O)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O	238746086	SSYPDPRDJOVODP-QJXJNUNBSA-N	369.417	3.155	30	1	FGEF	
N#Cc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(oc12)CCNC3	147600656	PMUSYKKVBHOTLS-UHFFFAOYSA-N	372.833	3.436	30	1	FGEF	
C#Cc1ccc(NC(=O)CCc2c(Cl)c(O)cc(O)c2C(=O)OC)cc1	299840850	ZMQGUGXWKLENKA-UHFFFAOYSA-N	373.792	3.090	30	1	FGEF	
CCc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587887492	PDFMZDTXTUZSBJ-UHFFFAOYSA-N	362.260	3.243	30	1	FGEF	
C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)S(=O)(=O)CCNC(=N)N	13309007	HTMRIMAGHVWENK-QIPHDZALSA-N	355.548	3.302	30	1	FGEF	
N#Cc1ccc(Nc2ncc(-c3ccccc3O[C@H]3CCCNC3)cn2)cn1	1857543992	NZSNOZFYZHWWGW-SFHVURJKSA-N	372.432	3.285	30	1	FGEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H]1O	29135530	RFAXVFOZRRTRTE-NHCUHLMSSA-N	364.397	3.075	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCN(C)CC1	40412116	NJVJZLFTXAHOQQ-CMDGGOBGSA-N	366.461	3.044	30	1	FGEF	
CCCCCCCCCCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O	238781885	KPDNTYDVDDCAHZ-PMOLBWCYSA-N	368.470	3.251	30	1	FGEF	
CC[C@H](C)N(C)c1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	261185100	XDXDXOIRVRSAJL-IRXDYDNUSA-N	364.493	3.178	30	1	FGEF	
C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587272955	BPQQXWMTLSPSHN-MRVPVSSYSA-N	364.287	3.362	30	1	FGEF	
CNc1cccc(-c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)c1	587233563	SGCFAWFAXCJXQQ-UHFFFAOYSA-N	351.373	3.472	30	1	FGEF	
N=c1[nH]c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1	587890149	RRSLGNIQGHFBKN-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C\[C@@H](C)C1	169367753	MRDSIEAKMVLPRW-HZDKDDMOSA-N	364.482	3.116	30	1	FGEF	
C=CCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O	8672382	JSRKJIUTQCFJPI-UHFFFAOYSA-N	352.799	3.234	30	3	FGEF	
CN1c2ccccc2C(=O)N(CCCCCC(=O)NO)c2ccccc21	66114461	BDAQQEVJQRRJBK-UHFFFAOYSA-N	353.422	3.481	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1C[C@H]2O[C@H]1C(=O)[C@H](C)CCCC(C)=CCC[C@@]2(C)O	2356808269	YPPLIGVHRCUXEZ-BNILDXAUSA-N	364.482	3.356	30	1	FGEF	
CC(C)N1CCN(Cc2ccc(C#CCCN3CCCCC3)cc2)CC1	45285131	YISLPZXINLTTCO-UHFFFAOYSA-N	353.554	3.440	30	1	FGEF	
CCc1nc2c(o1)C(=O)C(Nc1ccc(O)cc1)=C(Br)C2=O	45253261	ZJSBXXGGLZRBCE-UHFFFAOYSA-N	363.167	3.040	30	1	FGEF	
Cc1cc(C)c(NN=C2CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	299809181	HMFZQFDQRMYRTB-ZDUSSCGKSA-N	354.410	3.038	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](C)(c1ccc([N+](=O)[O-])c(C#N)c1)[C@@H](C2)C3=O	587434659	XXQSXAOEJUOATC-LIRRHRJNSA-N	350.330	3.138	30	1	FGEF	
CC(C)(C)[C@@H]1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NO1	587891020	JZALEEOTVXQKDP-INIZCTEOSA-N	367.276	3.489	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cncc1F	587896280	PEFMYWILLZUHFQ-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
N#Cc1cccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c12	586954719	FXTVYEWJUNWGLG-UHFFFAOYSA-N	372.837	3.149	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc([N+](=O)[O-])c1OC	587900109	MFGCBVBYULRHEN-UHFFFAOYSA-N	361.737	3.363	30	1	FGEF	
C=C[C@H](CC)Nc1ncc2nc(O)[nH]c(=Nc3ccc(F)c(Cl)c3)c2n1	1857627201	OFGFQSYYAHXTSI-SECBINFHSA-N	374.807	3.460	30	1	FGEF	
CCOC(=O)CNC(=O)CCCC(=O)/C=C/c1ccc2ccccc2c1	64560746	IAOYCNAAGNIURB-ACCUITESSA-N	353.418	3.272	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2ccc(CN3CCOCC3)c(O)c2)cc1	198942136	CQHKAKFNOIPDRN-YCRREMRBSA-N	353.418	3.129	30	1	FGEF	
C=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758397	INLUSRXWMDDOKK-NSHGMRRFSA-N	367.401	3.256	30	1	FGEF	
C=CC[C@@H]1C[C@@]2([C@H](C)Cc3cc(OC)c4c(c3)OCO4)OCOC2=CC1=O	2356380930	WAOBWNFUAYREQD-VWLHBSKXSA-N	372.417	3.395	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@H](c2ccc(O)cc2OC)CO3)O1	14825567	HRRLYEDDDAJRSW-GJZGRUSLSA-N	368.385	3.345	30	1	FGEF	biogenic
C/C(=N\OC(=O)c1ccc(I)cc1)c1nccs1	49087742	IVTPEBQGBIHMKX-OVCLIPMQSA-N	372.187	3.329	30	1	FGEF	
O=C(NO)c1cc2ccc(CN(CCO)Cc3ccccc3)cc2s1	96924316	RRXRHOISYDGXCV-UHFFFAOYSA-N	356.447	3.015	30	1	FGEF	
C=C1C(=O)C[C@H]2C[C@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](OC(C)=O)[C@H]1C2(C)C	95486363	ZFGJYTJLCVMBNP-QCBBCZTKSA-N	362.466	3.205	30	1	FGEF	biogenic,in-vitro
CC1(C)CCC[C@]2(C)C3=C(CC[C@@H]12)C[C@]1(O)C(=O)C(CO)=CC(=O)[C@H]1C3	238748129	WGXULZLINXZVON-XNKSBNDBSA-N	358.478	3.121	30	1	FGEF	
CCOC(=O)C(=[N+]=[N-])c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905157	NGMREPPACPDFCK-UHFFFAOYSA-N	354.793	3.330	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCC[C@H](C(=O)O)C2)nc1	587908018	KJKKPCDBPRQVNV-INIZCTEOSA-N	370.836	3.444	30	1	FGEF	
C[C@H](O)[C@H](C)NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1	584629386	FPGXZVGYCYRHFR-KBPBESRZSA-N	361.401	3.398	30	1	FGEF	
CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)O	100398707	LOLJEILMPWPILA-MXDGVQJUSA-N	352.471	3.251	30	1	FGEF	
CC(O)=CCC(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)O)=C[C@]2(C)[C@H]1C	2356469593	SZDSURZVHOBVSW-WSHOKQDMSA-N	362.422	3.343	30	1	FGEF	
COC1=CC(=O)c2c(c([C@@H](C)Oc3ccc([N+](=O)[O-])cc3)c(C)n2C)C1=O	28864350	TWWOTYSMWSTGHR-LLVKDONJSA-N	370.361	3.291	30	1	FGEF	
CC(C)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	28701846	PKPJCYUZLWOTKC-OAHLLOKOSA-N	352.479	3.297	30	1	FGEF	
COc1c(O)c(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1OC	2356756378	YFLYXUCAZKSRMZ-UHFFFAOYSA-N	360.362	3.028	30	1	FGEF	
COC(=O)c1cccc(CN2C(=O)[C@@H](C)Sc3ccc(C#N)cc32)c1	61908661	WGLWFXUJMGBZBQ-GFCCVEGCSA-N	352.415	3.372	30	3	FGEF	
CC(C)NC(=S)N/N=C1\C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	64274847	SIMQLWVWLIWXRP-QFGIDJEJSA-N	371.462	3.198	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@@H]2C	43510711	PUIKQNUXMJPABH-NCGVOZPMSA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
CC(=O)c1ccncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887956	DECBYTQTFCMOHJ-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587191875	SPTOMOJZEWBURG-VIFPVBQESA-N	353.294	3.391	30	1	FGEF	
C#CCN1C(=O)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2ccccc21	587483761	DNAFTORKSIOUBN-JOCHJYFZSA-N	361.397	3.185	30	1	FGEF	
N#Cc1ncc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)s1	587021625	PZYINKGWYUENES-UHFFFAOYSA-N	350.157	3.229	30	1	FGEF	
N#C[C@@H](c1cccnc1)N1CCN(C(=O)Cc2cccc3ccccc23)CC1	13728997	VUJQACNUFSYVIS-QFIPXVFZSA-N	370.456	3.186	30	1	FGEF	
CCCCCCCCCC(=O)N[C@H]1Cc2ccc(S(N)(=O)=O)cc2C1	14947463	CWOKTKYGRFERNA-KRWDZBQOSA-N	366.527	3.058	30	1	FGEF	in-vivo
COC1=C[C@@H](C(=O)NCc2ccccn2)[C@H](C)[C@@H](c2ccccc2)CC1=O	169313953	RGTSJQGSLJMFMQ-AYOQOUSVSA-N	364.445	3.237	30	1	FGEF	
COc1cccc([C@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)c1OC	103693208	LUXBCPDZCGORHQ-KRWDZBQOSA-N	350.378	3.443	30	1	FGEF	
O=C(NCc1ccc2c(c1)OCO2)[C@]1(CS)CCc2ccccc2C1	26173930	ZVSCHBGLHVDERE-HXUWFJFHSA-N	355.459	3.137	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cnc(C)cn1	103202578	AGRMDFOHQBIJRN-NQOIGSFASA-N	370.449	3.254	30	1	FGEF	
CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccnc2)C1=O	138223434	FAQZGEMNBWUEGK-IBGZPJMESA-N	357.431	3.121	30	1	FGEF	
CC(C)CN(C)c1ncc(C(=O)N2CCCC2)c(-c2ccc(C#N)cc2)n1	82158546	OQGAVOASZLKLJS-UHFFFAOYSA-N	363.465	3.343	30	1	FGEF	
CC(=O)N[C@@H](C)c1ccc(C#Cc2cnc(N3C[C@H]4CCC[C@@H]4C3)nc2)cc1	142364488	BIDFZPHBPCKHLS-KNXBSLHKSA-N	374.488	3.310	30	1	FGEF	
N#Cc1cc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)ccc1F	149847151	QJXXZKPECLRWIE-KRWDZBQOSA-N	358.348	3.141	30	1	FGEF	
N#Cc1ccc([C@H](c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1	95555747	DVQQMXGIBXDSQD-OAQYLSRUSA-N	354.413	3.228	30	1	FGEF	
Cc1oc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O	587890788	VLNUNQHLNJLVQN-UHFFFAOYSA-N	366.200	3.303	30	1	FGEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ncccn2)no1)NO	28701800	JHLDEQIXFFMNAI-CQSZACIVSA-N	359.430	3.256	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356510221	QMIRFTXAKMDLAF-LBUQITIBSA-N	372.461	3.237	30	1	FGEF	
CC(C)Oc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cn1	113412357	PNVGXJWCLHKBRK-MRXNPFEDSA-N	363.461	3.121	30	1	FGEF	
N#C[C@H]1[C@H](c2ccc(Br)cc2)Nc2ccccc2S1(=O)=O	148925621	CFOJYPLHPPFZKW-GJZGRUSLSA-N	363.236	3.282	30	1	FGEF	in-vivo
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](CC(=O)O)C(=O)O)cc1	587905888	LURSHKWBAGWGFA-MRXNPFEDSA-N	358.777	3.391	30	1	FGEF	
N#Cc1cc(Cl)c2[nH]c(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)nc2c1	587261764	IJVZIEZHWWWXCC-UHFFFAOYSA-N	368.736	3.145	30	1	FGEF	
O=C(/C=N/O)c1ccc(OC[C@@H]2CCCCN2Cc2ccccc2)nc1	169307266	TWSWOPPRMJCKCY-ZFJBLLOBSA-N	353.422	3.158	30	1	FGEF	
O=C(NO)c1cnc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1	166629891	WMGVCXNZMLJKND-UHFFFAOYSA-N	366.221	3.377	30	1	FGEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1\C=COC1=O	1857652937	UIGPTYJEWDSGCU-MPDJTBCVSA-N	360.450	3.296	30	1	FGEF	
COc1cccc(/C=C/C(=O)c2c(O)c3ccc(OC)cc3oc2=O)c1	1857652972	GQSQKPJWOGJYPC-RMKNXTFCSA-N	352.342	3.412	30	1	FGEF	
O=C(C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-])Nc1ccccc1	3931999	BRUPSIPPSGHRGR-BBRMVZONSA-N	359.769	3.050	30	1	FGEF	
CC[C@H]1C[C@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN([C@@H]13)[C@H]2C#N	101356624	CGDVOGVMBLPRQW-FGAGKUJRSA-N	363.461	3.147	30	1	FGEF	
C=CCc1c2nc(C(=O)O)cc(Cl)c2cc2c(=O)cc(C(=O)O)oc12	29547894	YVHGWCZEYWWMAD-UHFFFAOYSA-N	359.721	3.120	30	1	FGEF	
C=C(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(NC)[C@@H]3CC[C@](C)(O)[C@@H](NC)[C@@H]32)O1	2356814562	CIWWFQXELAKVEO-MBUUOGHZSA-N	364.574	3.254	30	1	FGEF	
CC(C)COc1ncccc1/C(=N/O)N1CCN(c2ccc(F)cc2)CC1	72182719	VKPDEFDTFSIFEE-NMWGTECJSA-N	372.444	3.214	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C\c4ccc(F)cc4)ncnc32)c1	42201347	RAOQCDVBADRLDK-RMORIDSASA-N	362.368	3.409	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1CC(=O)O)OCCO2	587907057	DAEKJBHZYLAQJI-UHFFFAOYSA-N	358.777	3.147	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=CC(=O)N(c2ccccc2F)C1=O	587916439	KJRFMPVTEXWFPK-UHFFFAOYSA-N	355.752	3.339	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(CNc3ncccc3[N+](=O)[O-])nc2c1	587268407	WLTBWBCQIQLBMQ-UHFFFAOYSA-N	373.170	3.112	30	1	FGEF	
N#Cc1nc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2nc1C#N	587951078	VXJWWVAQPGWSLX-UHFFFAOYSA-N	352.357	3.479	30	1	FGEF	
COC(=O)C[C@@](C)(N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905683	DSSVACKCLHKGCZ-HXUWFJFHSA-N	357.837	3.485	30	1	FGEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(-c3nnn[nH]3)cc2)c1	13525593	IZVXQDSUTXTQBO-LJQANCHMSA-N	374.448	3.303	30	1	FGEF	
O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1	13587702	ZISSKBQNAGMCRC-ROUUACIJSA-N	354.406	3.126	30	1	FGEF	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](O)[C@@H]2CO1	13905025	GJRRBURMULHWIH-XXAKLLPISA-N	352.858	3.253	30	1	FGEF	
CC1=C(C(=O)OCc2cccnc2)[C@@H](c2ccco2)C2=C(CCCC2=O)N1	1857655708	VBIBHTVTICJOEU-HXUWFJFHSA-N	364.401	3.386	30	1	FGEF	
CCOC(=O)[C@@]1(Cc2ccc(Oc3ccccc3)cc2)C[C@@H]1C(=O)NO	29135077	YGEGTSIAKVGXAQ-XLIONFOSSA-N	355.390	3.096	30	1	FGEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)C(=O)Nc1ccc(F)cc1	10450301	UUWMGOKJFATOOW-NSHDSACASA-N	365.792	3.407	30	1	FGEF	
CC(=NOC(=O)c1ccc(I)cc1)c1nccs1	263591097	IVTPEBQGBIHMKX-UHFFFAOYSA-N	372.187	3.329	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CC[C@@H](N(C)C)C2)nc1	587908103	LNAFGMTWRNTCTJ-GOSISDBHSA-N	355.869	3.284	30	1	FGEF	
CC(C)(C)OC(=O)[C@@H]1CCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5714481	KHSCJKRBESUSSQ-NVGQTZGUSA-N	364.358	3.413	30	1	FGEF	
C#CCO[C@@H](CCC)C1=C(Br)/C(=C/Br)OC1=O	66114034	WVJQDIYBEUVAIZ-FZGDARCMSA-N	364.033	3.247	30	1	FGEF	
COC(=O)[C@H]1[C@H](OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	253693919	AHFHIUFKZLWAFC-KBUPBQIOSA-N	359.386	3.201	30	1	FGEF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587256555	KWQQQVLFAXCUJY-LLVKDONJSA-N	368.359	3.055	30	1	FGEF	
NC1=C(c2ccc(Br)cc2)C(=O)[C@H]2CCc3ccccc3N12	3213607	SOAYNLAFYDGCPV-OAHLLOKOSA-N	355.235	3.481	30	3	FGEF	
N#Cc1cnn2c(Nc3ccccc3)nc(NC3Cc4ccccc4C3)nc12	28707951	AQTYROVFCMFUKQ-UHFFFAOYSA-N	367.416	3.319	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1	21300750	DLXWWGUSWDUAEV-SOFGYWHQSA-N	374.389	3.331	30	1	FGEF	
C=C(COC(C)=O)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(C)=CC	2356680916	YQWQVUUCNNQEDF-RBUKOAKNSA-N	374.389	3.026	30	1	FGEF	
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)c2oc(N)nc2c1C#N	64527539	CURWCTPLMIZAOP-HNNXBMFYSA-N	361.449	3.397	30	1	FGEF	
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1O	140220334	JPUDEIBVUZNDCK-FCXRPNKRSA-N	368.385	3.370	30	1	FGEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1	95873558	DIZBDIPONFSNKR-SMIHKQSGSA-N	366.549	3.329	30	1	FGEF	
COc1cc(O)cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)c1	140344177	DCPJRIGGZGIXET-XOKGJFMYSA-N	368.385	3.370	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1O	587880902	CDJZPIZSAXSGAH-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc(C#N)cn2)N1	587774562	WJPFGUKBQWEPIS-FVMDXXJSSA-N	361.218	3.048	30	1	FGEF	
COc1ccc2c(c1)[C@]1(C=CC(C(C)C)=CC(=O)[C@H]1O)N(C(C)C)CC2	962095294	YIXUGGSPWOAECS-YADHBBJMSA-N	355.478	3.239	30	1	FGEF	
C=CCNC(=O)C1=C[C@]2(NCCc3c2sc(C)c3C)c2ccccc2O1	963016765	ZYEWAUAKTDURMB-NRFANRHFSA-N	366.486	3.333	30	1	FGEF	
COc1cc2c(cc1/C=C/C(=O)c1cc(OC)c(OC)cc1OC)OCO2	4175525	YCTJMCQNCJQTMG-AATRIKPKSA-N	372.373	3.346	30	1	FGEF	in-vitro
O=C(NCCc1ccccc1)c1cc(C#Cc2cc(O)ccc2O)ccc1O	13518046	PEIIMQHEYAOVCJ-UHFFFAOYSA-N	373.408	3.176	30	1	FGEF	
N#Cc1cc2nc(C(F)(Br)Br)[nH]c2cc1C#N	587086920	JACAFEUVXLGBOH-UHFFFAOYSA-N	357.968	3.176	30	1	FGEF	
O=C(/C=C/c1cccnc1)c1ccc(OCCCN2CCOCC2)cc1	205696215	OFKUWERVPPGCAI-RUDMXATFSA-N	352.434	3.079	30	1	FGEF	
CC(C)C(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F	14943985	ODIWPNATPSFXGM-QGZVFWFLSA-N	350.340	3.342	30	1	FGEF	
Cc1ccc(-n2[nH]c(C)c(/C=N/c3ccc4[nH]c(O)nc4c3)c2=O)cc1C	169330574	DKFACVHVJYFJLK-UFFVCSGVSA-N	361.405	3.423	30	1	FGEF	
CCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1	28367369	AMSPCSYNFCFPJS-UHFFFAOYSA-N	352.438	3.164	30	1	FGEF	
Cn1c(CO[C@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2F)nc2ccccc21	2356589805	SYZIYWCQKVQBDR-PXNSSMCTSA-N	364.424	3.184	30	1	FGEF	
N#Cc1cc(C(=O)N2CCC2)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F	144722465	JAIXZUGOFLQVDH-SFHVURJKSA-N	358.319	3.183	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](O)[C@H](C#N)CN(C)C	587901852	WTNANNWXGIVBAV-UTKZUKDTSA-N	368.864	3.483	30	1	FGEF	
COc1ccc2c(c1OC)[C@@](C)(c1cc(C#N)ccc1O)N(C)[C@@H](C)C2	962577901	ZHQCAHICWAODGM-YEJXKQKISA-N	352.434	3.421	30	1	FGEF	
N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1	4206927	STMNLLRJGRWIOI-SJLPKXTDSA-N	353.809	3.462	30	1	FGEF	
COc1cc([C@@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)cc(OC)c1O	103693177	PUDUAZMDLAOPEV-QGZVFWFLSA-N	366.377	3.149	30	1	FGEF	
O=C1N[C@H]2CCCC[C@H]2NC1=C(C(=O)c1ccccc1)C(=O)c1ccccc1	102978075	HGKFYLQRKPQHNL-MSOLQXFVSA-N	374.440	3.037	30	1	FGEF	
COc1cc([C@H](O)CC(=O)C=C(O)C=Cc2ccc(O)cc2)ccc1O	2356416194	LCGIDMGXEYDCFN-LJQANCHMSA-N	356.374	3.254	30	1	FGEF	
C=C[C@]1(C)C[C@](O)([C@H]2OC2(C)C)Oc2c1c(=O)oc1cccc(CC)c21	15204725	CLSJUQWISAXGNX-CEWLAPEOSA-N	356.418	3.448	30	1	FGEF	biogenic
Cc1cc(O)c2c(c1)CC=C(C1=CC(=O)c3cc(C)cc(O)c3C1=O)C2=O	238772583	UNGWRLCDAYTQQJ-UHFFFAOYSA-N	360.365	3.385	30	1	FGEF	
N#Cc1cc(F)cc(C(=O)Nc2cncc(Oc3cncc(F)c3)n2)c1	299825359	ITKIAAYGUOMIGE-UHFFFAOYSA-N	353.288	3.066	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)ncn2C	587911477	IWOKFCGFIYGUOR-UHFFFAOYSA-N	354.793	3.422	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H](O)CCC(C)=CCC=C(C)[C@@H](O)C1	2356543453	NULPWFRFJXKLME-JKBKZWBZSA-N	366.498	3.051	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)N(C)[C@@H](CO)C1=O	2356616107	SLOQQJFOWFUUMP-GTTYDDTLSA-N	373.493	3.021	30	1	FGEF	
Cc1ccc(/C(=N/O)NC[C@H]2CCCO2)c(OCc2cccc(F)c2)n1	72101327	GYYDOFBCXZFLAK-MRXNPFEDSA-N	359.401	3.013	30	1	FGEF	
CC(C)C[C@H](NC(=O)N[C@@H](C)c1cccc2ccccc12)C(=O)NCC#N	82065181	GPARRKPOUVXBJW-KXBFYZLASA-N	366.465	3.254	30	1	FGEF	
C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1	199083443	FNWRNLCJZTXOST-UHFFFAOYSA-N	373.460	3.338	30	1	FGEF	
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C/[C@@H](C)C1	148940585	MRDSIEAKMVLPRW-YJEMXNOASA-N	364.482	3.116	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C=N)NC(=O)[C@@H]3CCCCN3)cc2)cc1	98208933	KWNFNOGHHWZOOZ-SFTDATJTSA-N	360.461	3.044	30	1	FGEF	in-vitro
N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CC1	95896238	PTIQMDSIRHZSKU-VAMGGRTRSA-N	350.393	3.082	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C[C@@H](C(=O)O)O2	587908768	INXAZFYJOQJKDR-SFHVURJKSA-N	356.761	3.167	30	1	FGEF	
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)/C(=C/c3cccs3)S2)cc1	28888502	JPJHONBTYGCDEY-LCYFTJDESA-N	364.473	3.005	30	1	FGEF	
COc1ccc(C2=CC(=O)c3c(cc(OC)c(OC)c3O)C2)cc1OC	2356529217	YGJMHGKNTSIVBA-UHFFFAOYSA-N	356.374	3.249	30	1	FGEF	
C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@]2(O)[C@H](OC)C1	2356542425	QUCQFLGBZXGZHJ-DYYHQWEHSA-N	374.433	3.118	30	1	FGEF	
CO[C@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)C	36107925	PBSONSFVCGCTGW-IAVSPCAGSA-N	360.498	3.213	30	1	FGEF	
CC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])NC(=S)N1	76254029	ZRKCHBBODSYXDD-INIZCTEOSA-N	353.403	3.271	30	1	FGEF	
C=CC[C@H]1[C@H]2C[C@@H](CN1C)[C@H]1CCCCN1[C@@H]2C1=CN(C(C)=O)CCC1	238782989	NGYQGPQSBNFVQF-AHJNKEMKSA-N	357.542	3.262	30	1	FGEF	
COc1ccc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)cc1OC	587386028	HINJZJSLXLFTFC-FQEVSTJZSA-N	352.390	3.369	30	1	FGEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1	587878453	FAHYCNGGEINFHC-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
O=C[C@]1(c2cccc(O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607431	IGWICXQIVRFFML-WIYYLYMNSA-N	362.337	3.154	30	1	FGEF	
CC1=CC(=O)[C@@]2(CN1C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587350264	ZBURGODYFAQIJK-TZIWHRDSSA-N	367.376	3.047	30	1	FGEF	
N#Cc1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CCNC4)cc3)[nH]n2)c1	150258490	ANHNUPJURXDJCB-KRWDZBQOSA-N	357.417	3.278	30	1	FGEF	
O=C(/C=C/c1ccc(CN=c2cc3c(c[nH]2)[nH]c2ccccc23)cc1)NO	1857564148	WKXRTWVTIBQBTG-MDZDMXLPSA-N	358.401	3.269	30	1	FGEF	
CC[C@@H](C)Nc1ncc(C#Cc2ccc(C[C@@H](C)NC(=O)OC)cc2)cn1	113413953	YKVSIAKDKRILNT-HZPDHXFCSA-N	366.465	3.374	30	1	FGEF	
C=C1c2cc(O)c(C)c(O)c2O[C@H](C(C)(C)O)C[C@H]1OC(=O)C(C)=CC	2356454892	ANDTZZMWLINDGL-CVEARBPZSA-N	362.422	3.219	30	1	FGEF	
CC(C)NC(=O)c1cc([C@H]2CCCCN2C(=O)c2ccc(C#N)cc2)on1	61904193	IOAXDBQZZLSJPM-QGZVFWFLSA-N	366.421	3.052	30	3	FGEF	
C=CC[C@]1(OC)C=C2C(=C(OC)C1=O)O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C	13460508	UYSCLBYXRATPGF-CNBXIYLPSA-N	370.401	3.451	30	1	FGEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	36374466	IOPBGRHISQTQKP-OYAKSQHKSA-N	360.406	3.103	30	1	FGEF	
N#Cc1c(-c2ccc(Br)cc2)nc(S)n2c(S)nnc12	96932748	FCEQAJAUOIDRLW-UHFFFAOYSA-N	364.253	3.003	30	1	FGEF	
C=CCC[C@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@@H](O)CC=C	95571243	PBHMXJVEZSAGND-RMEUSYGZSA-N	354.487	3.050	30	3	FGEF	
Cc1cccc(Cl)c1NN=C1CC[C@H](C)n2c1ncc(C(=O)O)c2=O	253691345	RNERKQYTHJSJDC-JTQLQIEISA-N	360.801	3.074	30	1	FGEF	
N#Cc1nc(Cl)cc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587041660	OOBORUXZETUCJE-UKRRQHHQSA-N	355.854	3.429	30	1	FGEF	
CC[C@@H]1OC(=O)[C@H](C)C(=O)C(C)=C[C@H](C)C[C@H](C)C(=O)C=C[C@@]1(C)O	2356549725	IUDAFVFBMHXFER-CQJYHUQUSA-N	350.455	3.012	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@@H](OC(=O)C=C(C)CC)[C@@H]12	2356594087	ILNNCSSDKBHGFO-ZHALLVOQSA-N	374.433	3.494	30	1	FGEF	
COC1=C2CCCCC=CCc3ccc(O)c(c3)C(=C(OC)C1=O)C2=O	2356693603	KWQWBTXVUAAJDY-UHFFFAOYSA-N	354.402	3.475	30	1	FGEF	
CC=C[C@H](C[C@@H]1C(=O)C=C[C@@]1(O)CCCCCCCC(=O)O)OC(C)=O	2356860330	UDYISUDUTWQUBB-HLIPFELVSA-N	366.454	3.186	30	1	FGEF	
CN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)SC1=Nc1ccccc1	252608885	HORRHAYTGMQHEF-MRXNPFEDSA-N	359.495	3.335	30	3	FGEF	
COc1ccc(Cl)cc1C#CC1=CC(=O)C(Br)=CC1=O	587912648	UIVPOUUEYPNXPF-UHFFFAOYSA-N	351.583	3.057	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nc(Br)cnc1N(C)C	587910914	YONBFZVQTWBFFS-UHFFFAOYSA-N	366.646	3.367	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OCC2OCCO2)c1	587902485	XCFOGWMYOXZKNF-UHFFFAOYSA-N	372.804	3.313	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C=N\NC(=N)N	169302270	UDAUCKNDCSRATR-LRQHOJANSA-N	360.546	3.475	30	1	FGEF	
COc1cc([C@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc(OC)c1OC	169730699	XGUKTKJWBSFIKH-DYVFJYSZSA-N	354.362	3.059	30	1	FGEF	
Cc1ccc2oc(=O)c(C[C@H](CCc3ccc(O)cc3)C(=O)NO)cc2c1	34851466	OKJLVTXXSSQVIG-HNNXBMFYSA-N	367.401	3.104	30	1	FGEF	
CN(C)CCCNc1nccc([C@@H](C#N)c2nc3ccccc3s2)n1	38345066	GRMMETGASZZNCC-CYBMUJFWSA-N	352.467	3.105	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c2[nH]cc(C(=O)O)c(=O)c2c1	587917665	NZCGABQNUVEOQO-UHFFFAOYSA-N	371.751	3.427	30	1	FGEF	
CN[C@H](C)C#Cc1ccc2sc3cc(OC)c(OC)cc3c(=O)c2c1	12481993	CJTKRCUOQILOFN-GFCCVEGCSA-N	353.443	3.391	30	3	FGEF	
COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(N3CCOCC3)cc1)N2	102132423	VMZRNXOERPYEDH-WQRHYEAKSA-N	366.417	3.190	30	1	FGEF	
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N=C4N=CC=N4)c(C)c3cc12	2356311044	CXTKHYDIDOVSSJ-UHFFFAOYSA-N	363.373	3.435	30	1	FGEF	
CC[C@@H]1OC(=O)[C@H](C)C(=O)C(C)=C[C@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O	2356549727	IUDAFVFBMHXFER-WUBDESKWSA-N	350.455	3.012	30	1	FGEF	
C=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@@H](O)[C@H](O)C[C@@H](O)CC=C	95566830	PBHMXJVEZSAGND-FQFHQVPVSA-N	354.487	3.050	30	3	FGEF	
COc1cc2c3c(c1)O[C@]1(CC(C)(C)CC(=O)/C1=C\N(C)C)[C@@H](C2)C3=O	587427168	CDTBMAUCTFQKJT-VKCDZUSPSA-N	355.434	3.016	30	1	FGEF	
COC(=O)c1cn2cc(C)cc(C#Cc3cc(Cl)ccc3OC)c2n1	587912574	SHXNHNHPYOJCGD-UHFFFAOYSA-N	354.793	3.491	30	1	FGEF	
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)[C@H]5OCCN5[C@@H]1O[C@@H]3C[C@@H]24	1772600356	LEZMMRATPABCNQ-UKYLVXAVSA-N	355.478	3.121	30	1	FGEF	
C=CC[C@@H]1[C@H]2C[C@@H](CN1C)[C@@H]1CCCCN1[C@@H]2C1=CN(C(C)=O)CCC1	2356396515	NGYQGPQSBNFVQF-MLBCHFTJSA-N	357.542	3.262	30	1	FGEF	
CC(C)(C)NC[C@H](O)CO/N=C1\CCCOc2ccc3ccccc3c21	26850239	JEUIRPXQGDNAES-FVOSJULTSA-N	356.466	3.482	30	1	FGEF	
CCO[C@H]1Oc2ccc(C)cc2C(=O)C1=CNc1ccc(O)c(C(=O)O)c1	2356844528	NWDMPTKKZVOWMY-FQEVSTJZSA-N	369.373	3.333	30	1	FGEF	
Cc1cccc(Cl)c1NN=C1CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	253691350	RNERKQYTHJSJDC-SNVBAGLBSA-N	360.801	3.074	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1COC2=O	587888339	LFODUIRNEXUHDH-UHFFFAOYSA-N	374.223	3.374	30	1	FGEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cn(CC(=O)O)cn1	963194211	SUTFZBMLVPVUDG-RBBKRZOGSA-N	372.428	3.180	30	1	FGEF	
N#CCOc1ccc(Cl)cc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962904330	VPTITMVZTAQFSE-WMLDXEAASA-N	360.772	3.070	30	1	FGEF	
COc1cc2oc(C)cc(=O)c2c(O)c1C[C@H](C)C1=CC(=O)C[C@@H](C)O1	13385316	GFQUJIAHKWWWGM-WDEREUQCSA-N	358.390	3.256	30	1	FGEF	biogenic
COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c2ccccc12	13683381	TWMGTCHWKABTMI-UHFFFAOYSA-N	364.422	3.486	30	1	FGEF	
CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)cc1	4049609	KCYKVZCAOPBFAU-UYAOXDASSA-N	363.417	3.207	30	1	FGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(=CC)COC(C)=O	2356496868	QDMKPJRHOAHMJH-RTBURBONSA-N	374.389	3.026	30	1	FGEF	
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(CO)O[C@H]3C[C@H]21	2356549084	QKXORDKWURSOJS-ZFORQUDYSA-N	364.482	3.167	30	1	FGEF	
C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)CC(C)=C[C@H](C)C1	2356565033	MRDSIEAKMVLPRW-ZMRAYBQVSA-N	364.482	3.116	30	1	FGEF	
C[C@@H]1CCC[C@@H](C)N1C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43020886	WKKHOWMSVUDXPK-WUZNIWPWSA-N	365.861	3.369	30	1	FGEF	
CC(=O)O[C@@H]1C[C@@H](C)[C@]23C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C(C)C)C(C)(C)[C@H]13	238757294	WQEBPFGWNREUJX-LWTGDQKNSA-N	362.466	3.313	30	1	FGEF	
Cc1ccc(-c2ccccc2/C=N/NCCN2CCC[C@H](C(=O)O)C2)cc1	95595030	WQDAQQXGPVIQKU-UDIPQKBFSA-N	365.477	3.382	30	1	FGEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C=O	587877515	ODTVCZWJNSVZIE-UHFFFAOYSA-N	361.228	3.099	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]nc(O)c2c1	587886391	GPWAQCRVMBLMLW-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C=O)(Cc1cccc(Br)c1)O2	587375483	CXOPPOLJYVEYJT-GOSISDBHSA-N	374.234	3.485	30	1	FGEF	
N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)CC2CCCC2)n1	1772642414	QUYCPKSKEQMYOV-UHFFFAOYSA-N	354.385	3.413	30	1	FGEF	
COC1=C2C(C)(C)C(=O)CC[C@]2(C)c2c(O)c3c(c(O)c2C1=O)C[C@H](C)O3	165945095	OFOBEGMEGWXHEN-JLTPVHFHSA-N	372.417	3.165	30	1	FGEF	
Cc1cc(C)c2nc(SCC(=O)NC[C@@H]3CCCO3)c(C#N)cc2c1	1354209	USDBEAGIJKZANR-INIZCTEOSA-N	355.463	3.111	30	3	FGEF	
CC[C@@H](C)N(C)c1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	113409404	XDXDXOIRVRSAJL-IAGOWNOFSA-N	364.493	3.178	30	1	FGEF	
CC(=O)NCC(C)(C)c1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1	113412142	AOOSSEHMCMJPCF-UHFFFAOYSA-N	362.477	3.255	30	1	FGEF	
CC(=O)O[C@]1(C)C=C2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@@H]2[C@H](CC1)C2(C)C	2356706214	XSYOQHXPCXHECP-MRSOFQPISA-N	374.477	3.156	30	1	FGEF	
CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(Cc2c(O)c(C)c(C)oc2=O)C1=O	2356803591	XGSFTGPACVBVKR-LDYMZIIASA-N	358.390	3.155	30	1	FGEF	
CC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890123	QNNGKAMXTXVKFJ-UHFFFAOYSA-N	361.228	3.301	30	1	FGEF	
O=C(NO)c1ccc(CN2N=CC=C3Sc4ccccc4N=C32)cc1	1857539048	LNRRJZSSJOCAAI-UHFFFAOYSA-N	350.403	3.327	30	1	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)[C@@H](OC=O)CC[C@]23C)C1=O	2356423924	GRZJEHJITXYRJY-GXZWQRSESA-N	356.418	3.377	30	1	FGEF	
CN(C)c1ccc(C#Cc2c(N)ncnc2-c2ccc(N(C)C)cc2)cc1	28646472	YVGXKSCGBDRHIN-UHFFFAOYSA-N	357.461	3.258	30	1	FGEF	
COc1ccc(C[C@H](N)c2cc(-c3ccccc3O)nc(N)c2C#N)cc1	28370079	UKEISMOMLMVVOL-SFHVURJKSA-N	360.417	3.159	30	1	FGEF	
Cc1cccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccccc2)c1	29038233	FJVNAGOIJAPIMT-ANDUYWROSA-N	367.430	3.308	30	1	FGEF	
COc1cc(/C(=N/O)c2nc(-c3cccs3)no2)cc(OC)c1OC	653774565	QCCDXXIZFYKTHC-AQTBWJFISA-N	361.379	3.051	30	1	FGEF	
CCOc1ccncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887825	AWALWNFXUBMSGK-UHFFFAOYSA-N	363.244	3.498	30	1	FGEF	
COC(=O)c1ccoc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890481	IZYNVNRFGDENBS-UHFFFAOYSA-N	366.200	3.083	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCCNC3)cc2)cc1	1772576244	ZSKRFSFJXYNREY-YADHBBJMSA-N	372.472	3.166	30	1	FGEF	
Cn1c(=O)c(C#N)c(N)c2c(-c3ccc(Br)cc3)csc21	28819376	PJJRZONYDALUFF-UHFFFAOYSA-N	360.236	3.483	30	1	FGEF	
N#Cc1cccc(CN2C[C@H](F)[C@H](OCc3nc4ccccc4[nH]3)C2)c1	2356299949	QZMBGRUPROTPLL-QFBILLFUSA-N	350.397	3.174	30	1	FGEF	
Cc1cc(NC2=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@@H](C(F)(F)F)C2)no1	73296418	WKRKAVYJLVWSGS-GXFFZTMASA-N	360.332	3.388	30	1	FGEF	
CCC(=O)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(C#N)c3)ccc1N[C@H]2CO	95878399	RSEYRJYLBOMCFA-XJABCFGWSA-N	361.445	3.311	30	1	FGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(COC(C)=O)C(=O)O[C@H]([C@@H]12)[C@@H]3O	238764400	IINCIYXMKLMTLV-PFJVNDLRSA-N	374.477	3.005	30	1	FGEF	
CCNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1	587918099	AFYIERTUHDIXAW-UHFFFAOYSA-N	363.866	3.355	30	1	FGEF	
N#Cc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587876330	CKVWUPSPPOXFAM-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
Cc1ccc(Cc2c(N)nn3c2N[C@@H](c2ccccc2)[C@H](C#N)C3=O)cc1	958004458	AKRHCCHYANYXDM-ROUUACIJSA-N	357.417	3.311	30	1	FGEF	
C/C(=N\NC(N)=S)c1ccc(-c2ccc(OC(=O)C(C)C)cc2)cc1	1857631178	LEOHLKOVZKUZPM-FYJGNVAPSA-N	355.463	3.472	30	1	FGEF	
CC(C)NC(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccc(C#N)cc2)cc1	100093809	YBSLGIQDVQIXOF-WKCHPHFGSA-N	360.461	3.083	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N[C@H](C)C3CC3)nc2)cc1	113412444	OPOODBIZLKBNKL-JKSUJKDBSA-N	362.477	3.154	30	1	FGEF	
CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1	72113375	WPWVNBNPKXTFRO-HXUWFJFHSA-N	371.461	3.303	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	261494606	KQYLOJBPZSTTRA-NQNBFBDNSA-N	360.494	3.199	30	1	FGEF	world
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(C#N)c(C#N)cc4[nH]1)(C3)C2	587951728	YZLWWMZVFJQLFE-ZXPDZVFASA-N	360.417	3.460	30	1	FGEF	
CC1=CC(=O)[C@]2(CN1C)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587350244	ZBURGODYFAQIJK-CTNGQTDRSA-N	367.376	3.047	30	1	FGEF	
NC(N)=NC(=O)Cn1c(-c2cccc(F)c2)ccc1-c1ccccc1Cl	29039685	YKRCMZGVSKPHDB-UHFFFAOYSA-N	370.815	3.415	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCCC(C)C)nn2)cc1	113411006	GHSWRGUAKKODRZ-KRWDZBQOSA-N	365.477	3.368	30	1	FGEF	
N#Cc1c(O)nc(S(=O)(=O)Cc2ccccc2Cl)c2c1CCCC2	73168272	VJDYHFDKIPVTTG-UHFFFAOYSA-N	362.838	3.165	30	1	FGEF	
CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2F)cc1)C(=O)NCC#N	82065158	OFSASWOMPDXBJM-IBGZPJMESA-N	367.424	3.277	30	1	FGEF	
Cc1ccc(N=C2SCCCN2C(=O)C2=COCCO2)cc1Cl	263591678	UHIBRLTUWKCTGR-UHFFFAOYSA-N	352.843	3.490	30	3	FGEF	
Cc1cn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2cn1	587890759	UKAFZGHYJAERHI-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
C#CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC	587437944	BSBCMEJPATWHAB-QVKFZJNVSA-N	350.370	3.205	30	1	FGEF	
N#Cc1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2	13151372	VOSIPQAIPKUIDN-LZJQFABFSA-N	356.447	3.350	30	1	FGEF	
O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc2c(c1)OCO2	1857636519	XRWHUNABAAPSCV-ONEGZZNKSA-N	362.341	3.430	30	1	FGEF	
C#CCO/N=C(\CC)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F	28977077	GHVPLKATIWZAID-WOJGMQOQSA-N	368.764	3.365	30	1	FGEF	
Cc1oc([C@H](CCCC2CCCCC2)CC(=O)NO)nc1C(=O)N(C)C	38444994	RZJNBRSBAGXJNV-OAHLLOKOSA-N	365.474	3.415	30	1	FGEF	
C#CCOc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1	49069090	IBQOQBMDGJURPP-MDZDMXLPSA-N	367.401	3.376	30	1	FGEF	
C/C(=N\N=C1/SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	653792878	HPUUUZSGWCKUOC-CDOHVDKQSA-N	368.418	3.450	30	1	FGEF	
CCc1cc2c(cc1[C@H](O)CO)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	653845311	CHXRVSLZMGBYAR-LJQANCHMSA-N	374.440	3.498	30	1	FGEF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C#N)c2[nH]1	587265132	NPRIHYBHGOKACW-VIFPVBQESA-N	352.310	3.424	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(O)[nH]c2c1	587886064	ABKARAGESXZKRM-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
N#CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883855	BCXNGINGAMKGDT-UHFFFAOYSA-N	371.223	3.410	30	1	FGEF	
C=C1C=Cn2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2N1	587890931	ZHPIRBFRLHEOFJ-UHFFFAOYSA-N	373.243	3.310	30	1	FGEF	
CO/C(O)=C1\CSC\C1=N/c1ccccc1NC(=O)CCCC(=O)O	13657762	SAJNEQNUSZFMFC-CBXDKUCNSA-N	364.423	3.115	30	1	FGEF	
N#Cc1cc(F)cc(-n2ccc(OCCOc3ccccc3)cc2=O)c1	1857628977	XFDRCCHLECSPLC-UHFFFAOYSA-N	350.349	3.306	30	1	FGEF	
C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1=O	238749436	YVRYZXAHRGGELT-JTMTTYTKSA-N	372.417	3.326	30	1	FGEF	
CCn1cc(-c2nc(/N=C/c3ccccc3)n[nH]2)c(=O)c2ccc(C)nc21	1857613707	MJZUIGUSPKUGQR-SRZZPIQSSA-N	358.405	3.261	30	1	FGEF	
N#Cc1ccc(O)c(-c2nc3ccccc3c(=NCc3cccnc3)[nH]2)c1	1857762882	BPTUCHARDQHTEK-UHFFFAOYSA-N	353.385	3.303	30	1	FGEF	
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@@H]2[C@]1(C)c1cc(O)c(C=NCCO)c(=O)o1	2356563635	LBJPAVGFGJSREW-PLCCHYODSA-N	359.466	3.273	30	1	FGEF	
COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1C[C@H](O)C(C)(C)O2	2356644998	ADDYUMDOZWCORX-SFHVURJKSA-N	354.402	3.371	30	1	FGEF	
COC(=O)[C@]1(C=O)CCC[C@]2(C=O)[C@@H]3Cc4occc4[C@H](C)[C@@H]3CC[C@H]21	2356653513	LJLAEZBPAANDEF-LJWVOMSZSA-N	358.434	3.309	30	1	FGEF	
CCCCCC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)[C@@H]1C(C)(C)CC[C@H]2O	2356871543	YBVXMQREWROXKL-FESPYFOJSA-N	366.498	3.172	30	1	FGEF	
Cn1cc2c(nc(/N=C(\O)c3ccccc3)n3nc(-c4ccccc4)nc23)n1	49068581	UDLCSCAETZRITG-UHFFFAOYSA-N	369.388	3.314	30	1	FGEF	
Cc1ccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)cc1	96272698	ASEUFEDRJWDPIT-UHFFFAOYSA-N	372.450	3.007	30	1	FGEF	
CCOC(=O)CC1=CNC2=CC=C(C#Cc3cc(Cl)ccc3OC)CN12	587913178	YBSAFGPWEMOEKR-UHFFFAOYSA-N	370.836	3.181	30	1	FGEF	
CCCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	13328093	FMXUZLUFNDEQPM-INIZCTEOSA-N	358.390	3.471	30	1	FGEF	biogenic
CC[C@@H]1OC(=O)[C@H](C)C(=O)C(C)=C[C@H](C)C[C@@H](C)C(=O)C=C[C@@]1(C)O	2356549726	IUDAFVFBMHXFER-JWNQEMNTSA-N	350.455	3.012	30	1	FGEF	
C[n+]1c(COc2ccc(/C=N/Nc3ccccn3)cc2)cn2ccccc21	26839312	LRMGEIYNWALVHA-OEAKJJBVSA-N	358.425	3.184	30	1	FGEF	
CCCCCCC[P@@](=O)(O)OCCN1C(=O)c2ccccc2C1=O	36179267	AOWXKISLZIDWND-UHFFFAOYSA-N	353.355	3.455	30	1	FGEF	
C=C1[C@@H]2CC[C@@H]3[C@@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@]3(C2)[C@@H]1O	85912291	DKUYNSVJKKPQRW-RJECZMIFSA-N	350.455	3.322	30	1	FGEF	in-man
N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CCC1	95871941	MBVIIFJNVBZECO-NJYVYQBISA-N	364.420	3.472	30	1	FGEF	
CCCN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12	143513943	XUXOOSABUGQKQQ-CMDGGOBGSA-N	358.486	3.382	30	1	FGEF	
N#Cc1nc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2nc1C#N	587033475	VYDGBPSRFUGHDV-UHFFFAOYSA-N	357.402	3.104	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(OC2CCCC2)n[nH]c1C(=O)O	587903394	FBDHEPQEIJEOHJ-UHFFFAOYSA-N	360.797	3.491	30	1	FGEF	
O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1ccccc1	1857581177	CTMRZUKFSUFWCE-FMQUCBEESA-N	352.415	3.123	30	1	FGEF	
CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)cn1	1857751734	LKTXDGRWJDTGPL-UHFFFAOYSA-N	351.328	3.475	30	1	FGEF	
COc1ccc(Oc2cc(/C(=N/O)NCc3ccncc3)ccn2)cc1	72184262	KWSOLLVIVYIEHO-UHFFFAOYSA-N	350.378	3.203	30	1	FGEF	
COC(=O)c1c(N)c(F)cc(C#Cc2cc(Cl)ccc2OC)c1F	587915359	MERBADHDLNMQBL-UHFFFAOYSA-N	351.736	3.395	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2[nH]c(O)cc12	587888839	OINPXOUWWODCIT-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)cc1	1772579221	GIOYVKOLSMDLRF-SFHVURJKSA-N	351.431	3.395	30	1	FGEF	
COc1ccc(C2(C#N)CCN([C@@H](C)C(=O)O)CC2)cc1OC1CCCC1	13588512	NNBXOLZFXXYXCR-HNNXBMFYSA-N	372.465	3.347	30	1	FGEF	
O=[N+]([O-])c1ccc(Cl)c(/C=N\n2c(S)nnc2-c2ccncc2)c1	15987608	BXBCXXVNSZKXCV-IUXPMGMMSA-N	360.786	3.073	30	1	FGEF	
COc1c(C(=O)/C=C(\O)c2ccc(CO)c(CO)c2)ccc2occc12	101079637	URWJPMVIKSGFPW-MFOYZWKCSA-N	354.358	3.208	30	1	FGEF	
CCCCCCCC(=O)NCCCc1nc2cc3c(cc2[nH]1)OCC(=O)N3	587228581	SYQYZTTUDOEZPN-UHFFFAOYSA-N	372.469	3.303	30	1	FGEF	
CC(=O)N=C1C=CC2(C=C1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587740834	KSYHVWRGYUBIRT-YOZOHBORSA-N	363.230	3.431	30	1	FGEF	
C[C@@H]1CC/C(=N/Nc2cccc3ccccc23)c2ncc(C(=O)O)c(=O)n21	40465789	SGGBSWKURBQYFS-CFXPEFFESA-N	362.389	3.266	30	1	FGEF	
CC(=O)N(O)CC[C@H](c1ccccc1-c1cccs1)P(=O)(O)O	72107731	LBMIDQJEFKDPNX-CQSZACIVSA-N	355.352	3.262	30	1	FGEF	
C=C1CC[C@H]2CC[C@@]34O[C@]3(C2(C)C)[C@](O)(C/C(C)=C/[C@H](O)C1)O[C@H]4OC	238752608	XERAFJSRTHPUGI-MOKGOYCWSA-N	364.482	3.059	30	1	FGEF	
COC(=O)[C@H]1[C@H](OC(=O)Nc2cccc(N=[N+]=[N-])c2)C[C@H]2CC[C@H]1N2C	253697518	ATORMUMQHOYICG-KBUPBQIOSA-N	359.386	3.201	30	1	FGEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)c1	587878732	RIEPDCXDNAJQBU-UHFFFAOYSA-N	371.223	3.388	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cccc(Br)c3[nH]2)C1=O	587038101	CSGBSKXYZKLBKF-SNVBAGLBSA-N	366.240	3.118	30	1	FGEF	
N#Cc1ccc(CN[C@H]2CC[C@@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1	1772609209	VJNAQIVEIXLOPK-CALCHBBNSA-N	371.448	3.293	30	1	FGEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)OC)[C@@H]1CCC1=CCOC1=O	1857654733	RPOWRCBTGMJRDC-VKBFCKQYSA-N	362.466	3.173	30	1	FGEF	
CO[C@@H](CC(=Nc1ccccc1)C1=C(O)C(=C(C)C)NC1=O)C[C@@H](C)O	2356334886	OWHMOWSDDNPFFS-UKRRQHHQSA-N	358.438	3.171	30	1	FGEF	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)[C@@H](C#N)C[C@]4(C)[C@@H]3CC[C@]12C	31853737	YOKGUUDIKZCAHM-IDLQZTPXSA-N	358.482	3.189	30	1	FGEF	
C#CCN1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	1911576912	DHLOYNMCYZPEFY-GOSISDBHSA-N	355.235	3.426	30	1	FGEF	
C=CCOC1=CC2=C3c4ccc(OCC=C)cc4OC[C@@]3(O)CC2=CC1=O	45390953	IFEWKASXAFMZDI-QFIPXVFZSA-N	364.397	3.128	30	1	FGEF	
COc1ccc(CN2CNc3c(NCc4ccccc4)nc(C#N)nc32)cc1	40429866	HUJMEAGNQOTLMN-UHFFFAOYSA-N	372.432	3.359	30	1	FGEF	
C=C1[C@H]2CC[C@@H]3[C@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@@]3(C2)[C@H]1O	257406335	DKUYNSVJKKPQRW-IJQUDABNSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1Cl	587889782	AWNBYDGGHHMRTF-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
COc1ccc([C@@]2(C[C@@H](C)C#N)NCCc3c2c(C(C)C)nn3C)cc1	962921558	UNSVJUGNLJJJBX-QVKFZJNVSA-N	352.482	3.491	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)NC(C)C)cc2)cc1	169706283	GXYOWODWCJLJAB-KRWDZBQOSA-N	362.473	3.292	30	1	FGEF	
CO[C@]12CCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)(C)C	26936532	QJSUFVDBYKKKFH-NBAAACEASA-N	360.498	3.213	30	1	FGEF	
Cc1ccc(NC(=O)C[n+]2cccc(C(=O)Nc3cccc(C)c3)c2)cc1	103172206	MLCUMEBIAHRIOM-UHFFFAOYSA-O	360.437	3.482	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1C=C2[C@](C)(O)[C@H](OC(=O)C(C)=CC)CC[C@@]2(C)CC1	2356627170	ZCPRNEVHUGEDDK-IAECCPNBSA-N	362.466	3.481	30	1	FGEF	
CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1ccccc1OC	44018154	GHYXWBPHVPWKCP-OAHLLOKOSA-N	373.386	3.322	30	1	FGEF	
C=C1C[C@@](C)(c2cc(NC(=O)c3cnc(C)cn3)ccc2F)N=C(N)S1	147083197	QZQWHMZFYGSGBR-SFHVURJKSA-N	371.441	3.357	30	1	FGEF	
CC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1CO	95871920	CNGTXAYFWZTUCC-HSALFYBXSA-N	367.424	3.263	30	1	FGEF	
CC(=O)OC[C@]1(c2ccc(COCC(C)C)cc2OC(=O)C(C)C)CO1	238770982	FBGVFKXABXCDJN-HXUWFJFHSA-N	364.438	3.209	30	1	FGEF	
O=C(/C=C1\NC[C@@H]2c3ccccc3CCN2C1=O)c1ccccc1Cl	96934367	BHAOTJZACHQVLO-UWKDKTGGSA-N	352.821	3.136	30	1	FGEF	
C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C=O)[C@H]1CCC1=CCOC1=O	238782852	VZMZFYNASZAKJY-USNOLKROSA-N	360.450	3.381	30	1	FGEF	
O=C(NO)c1cc2ccc(CN(CCO)Cc3ccccc3)c(F)c2s1	148186759	MTVMQJCMDDGNBM-UHFFFAOYSA-N	374.437	3.154	30	1	FGEF	
COc1cc(OC)cc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1	587385364	CSDKWJYTYASGFS-HXUWFJFHSA-N	352.390	3.369	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1ccncc1)O2	587392253	RZOFIHIDFOATLQ-LJQANCHMSA-N	373.416	3.456	30	1	FGEF	
C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](O)C[C@]1(O)C(C)(C)CC[C@@H](OC(C)=O)[C@]21C	2356397926	KLHULEAAWYWJOL-AHFIBXSNSA-N	374.477	3.335	30	1	FGEF	
CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)cc1	4049610	KCYKVZCAOPBFAU-QUCCMNQESA-N	363.417	3.207	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@](C)(CCC[C@@H]1C)[C@@H]2OC(=O)[C@@H](C)CC	2356423092	NPKWUQFQJZNTGX-YUJWLSEPSA-N	350.455	3.410	30	1	FGEF	
C=C1C(=O)C[C@H]2C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@H](OC(C)=O)[C@H]1C2(C)C	2356709334	ZFGJYTJLCVMBNP-XAOORKKPSA-N	362.466	3.205	30	1	FGEF	
C=CCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C	36378297	PPULNSMIPKYJFS-ULKVUYOBSA-N	365.264	3.020	30	3	FGEF	
N#Cc1ncc(C(=O)NCCc2ccccc2)c(OCC2CCCCC2)n1	40867126	RQFQNQBNKTWWPR-UHFFFAOYSA-N	364.449	3.280	30	1	FGEF	
Cc1cc(N(C)Cc2nc3cc(Cl)nc(C#N)c3[nH]2)c([N+](=O)[O-])cc1F	587137176	RNWBBNQZQZBYBH-UHFFFAOYSA-N	374.763	3.475	30	1	FGEF	
C=CCCCN1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	1643702	RJLQTAAAKHJZCK-ISQHLFTMSA-N	371.436	3.198	30	1	FGEF	
C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860657	GHEBJGVJOKTJOS-JOCHJYFZSA-N	364.397	3.207	30	3	FGEF	
Nc1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1	66262296	MYBZLZDPWQYUAX-UHFFFAOYSA-N	362.455	3.177	30	1	FGEF	
CC(NCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356754271	RDFNRVHPWNOKND-NSMLZSOPSA-N	356.510	3.204	30	1	FGEF	
N#CCOc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl	29331836	VRMHQIKIQOIKBB-UHFFFAOYSA-N	351.189	3.291	30	1	FGEF	
N#Cc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O	34804018	NONFHIMIVYIBDT-UHFFFAOYSA-N	353.337	3.449	30	1	FGEF	
CCN(CC)CCn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21	34986910	XDAAVIXZJYYZRL-PKNBQFBNSA-N	372.513	3.485	30	1	FGEF	
CCCCCCCCOc1ccc(/C=C/C(=O)OC[C@H](O)CO)cc1	43411616	JBCMLLRECQMIET-LVMGUKCRSA-N	350.455	3.336	30	1	FGEF	
COc1ccc(C#C[C@@H]2C=C[C@@H](Oc3cc(C)cc(C)c3)[C@H](CO)O2)cc1	299813094	JIVRVNBERPGICN-MZYLBHOOSA-N	364.441	3.427	30	1	FGEF	
CCS(=O)(=O)c1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1	587191374	TXSKANNKNUPBJC-GFCCVEGCSA-N	355.419	3.368	30	1	FGEF	
O=C1C=C[C@@]2(NCCc3cccc(Cl)c32)c2[nH]c(C(F)(F)F)nc21	963390656	MRCZRTJIHWGGRZ-HNNXBMFYSA-N	353.731	3.224	30	1	FGEF	
COCCC/N=C/c1c(C)nn(-c2ccc(Br)c(C)c2)c1O	5155554	RJXYYAGWGKPDTM-VCHYOVAHSA-N	366.259	3.413	30	1	FGEF	
CCOc1ccc(NC2=CC(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1	3588200	UTXDUPPCCLXJIG-UHFFFAOYSA-N	360.373	3.245	30	1	FGEF	
COc1c(C=CC(=O)c2ccc(O)cc2)ccc2c1C[C@@H](C(C)(C)O)O2	2356477705	FMKHMNBODOXQLQ-IBGZPJMESA-N	354.402	3.371	30	1	FGEF	
O=C1C(Nc2cccc(Br)c2)=C(Cl)C(=O)c2ncncc21	27076890	WVGHIOWOJKYOCW-UHFFFAOYSA-N	364.586	3.181	30	1	FGEF	
N#C[C@@H](Cc1ccc2c(c1)CCc1ccccc1-2)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219308843	LBTNQDABYUUSSI-VAWZGJIGSA-N	371.484	3.144	30	1	FGEF	
CC#CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC	49287017	MIZIJRTZIHPATO-ZRDIBKRKSA-N	365.385	3.447	30	1	FGEF	
CCOc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C	45497901	UYKRALKUUGWPGG-LZVRBXCZSA-N	366.797	3.200	30	1	FGEF	
CC(/C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)=C\[C@H](C)[C@H](C)O	238787640	SSYPDPRDJOVODP-RJITUUOESA-N	369.417	3.155	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1F	96927970	PZNLTPQKSMLTMN-GOSISDBHSA-N	367.420	3.079	30	1	FGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)/C(=C\C)COC(C)=O	238738270	QDMKPJRHOAHMJH-MQORIQJDSA-N	374.389	3.026	30	1	FGEF	
Cc1ccc2c(ccc3nc(-c4ccc(C(C=O)C=O)c([N+](=O)[O-])c4)[nH]c32)n1	587262391	UBZGMBNPIQQSOE-UHFFFAOYSA-N	374.356	3.476	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CNC[C@@H]2C(=O)O)cc1	587906905	YPNRGCZHBWWLJJ-MSOLQXFVSA-N	355.821	3.136	30	1	FGEF	
CCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N	587885863	VQDGQPCVEIEKBD-UHFFFAOYSA-N	360.244	3.397	30	1	FGEF	
COC(OC)c1c[n+]([C@@H](Cc2ccccc2)C(=O)O)cc2c1CC[C@@H]2C	13434507	XYLAPKHOJMCKSR-LIRRHRJNSA-O	356.442	3.184	30	1	FGEF	
CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)cc1	4049611	KCYKVZCAOPBFAU-AZUAARDMSA-N	363.417	3.207	30	1	FGEF	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)C#N	100530019	OARIAFKCQWDTON-LJQANCHMSA-N	373.372	3.177	30	3	FGEF	
CC1=C[C@@H](O)[C@]2(C[C@H]3C(C)=CC[C@H]4[C@](C)(CO)CCC[C@]34C)O[C@@H]2C1=O	66103884	FAIIGEDAADKTII-OJXKLFIISA-N	360.494	3.175	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1	2356499041	PPYRMVKHPFIXEU-DOTOQJQBSA-N	350.455	3.315	30	1	FGEF	
COc1ccc(N(C)C(=O)c2cnc(-c3ccc(C#N)cc3C)cn2)cn1	49069679	OJOXFOACQKDTBX-UHFFFAOYSA-N	359.389	3.004	30	1	FGEF	
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCc3ccccn3)[C@@H]2CC1	40934157	DSCIUBVFRMHIML-RKDKLWBQSA-N	370.493	3.049	30	1	FGEF	
C=C(C)COCCNc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	587555139	OHENSDVEHVYXOZ-UHFFFAOYSA-N	352.394	3.108	30	1	FGEF	
CCCCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)O	49771793	NGZUALIVDSVRKP-KAUXGEHWSA-N	374.481	3.136	30	1	FGEF	
N#Cc1ncc(-c2nc3ccc(I)cc3[nH]2)s1	587021763	KUDSSYIMLJTSEO-UHFFFAOYSA-N	352.160	3.163	30	1	FGEF	
N#Cc1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883125	XNGCWPLKNCUWCA-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2oc(=N)[nH]c2c1	587911896	WSOMPLQDBMZNFZ-UHFFFAOYSA-N	356.765	3.089	30	1	FGEF	
CC(C)(C)c1ccc(CC(=O)N=c2ccn(Cc3ccc(C#N)cn3)[nH]2)cc1	1857641846	XZPYWTFDULVLJE-UHFFFAOYSA-N	373.460	3.099	30	1	FGEF	
COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(C#N)cc2)c(OC)c1	28965801	STRQCUODLAVABZ-CMDGGOBGSA-N	373.430	3.170	30	1	FGEF	
CO[C@]12C(=O)/C(=C/c3ccco3)C[C@@]1(CO)[C@H]2[C@@]1(C)O[C@@H]1CC=C(C)C	35049784	WBDKQISNJNJFMX-GXVFKHHASA-N	358.434	3.143	30	1	FGEF	
CCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O	43589927	CKLWFVCQFNUUSP-INIZCTEOSA-N	361.398	3.048	30	1	FGEF	
Cc1cc2cc(C#N)c(NCCCNC(=O)c3cccnc3)nc2cc1C	40011659	VTINTYRBXWDMDG-UHFFFAOYSA-N	359.433	3.350	30	1	FGEF	
C[C@H](CS)C(=O)N1[C@H](c2cccc3ccccc23)SC[C@H]1C(=O)O	40972810	OGCGTQYGJQFJCZ-PJQXDXOGSA-N	361.488	3.433	30	1	FGEF	
COC(=O)c1cc(=O)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2[nH]1	587909106	QLIVVGNSJUIBHN-UHFFFAOYSA-N	367.788	3.377	30	1	FGEF	
COc1cc(Cc2cnc(N)nc2/N=C/c2ccccc2)cc(OC)c1O	1772631167	IKQHVKUYZPELON-SSDVNMTOSA-N	364.405	3.123	30	1	FGEF	
N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccccc2Br)cc1	1772637780	DVMGKFWKGLDZBN-BOZUSPQRSA-N	371.238	3.162	30	1	FGEF	
N#CC12CC3C[C@@H](C1)C(CC(=O)N1CC(O)C1)(c1ccc(F)cc1)[C@@H](C3)C2	202360614	ACTSFJJLBYICCN-ZLCDEWQPSA-N	368.452	3.007	30	1	FGEF	
CC(C)COc1ccc(-n2cc(C(=O)O)c(C(F)(F)F)n2)cc1C#N	1857648006	UHVQYJNFAZAJQR-UHFFFAOYSA-N	353.300	3.496	30	1	FGEF	
CCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN	72106230	JWYSWKJADHZXGK-IBGZPJMESA-N	362.514	3.357	30	1	FGEF	
CC(C)N(C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C	43062629	IXVHKNHQTOLKED-BPHPCYGNSA-N	353.850	3.225	30	1	FGEF	
O=Cc1c(F)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896039	MVQIUOJQAUTMSF-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
NCCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879645	YEJVBDAQCWJVIT-UHFFFAOYSA-N	361.272	3.205	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(F)cc1F	587893885	ISWCOUGPMWCRDN-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
C#Cc1ccc([C@H]2C=C(C(=O)OCC=C)O[C@@H](OCC)[C@@H]2CCCO)cc1	13634572	YEOYHFGEGGZHBB-WOIUINJBSA-N	370.445	3.146	30	3	FGEF	
Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3cccc(C#N)c3)cc12	169336038	OASWMONNGYOIHV-UHFFFAOYSA-N	369.428	3.184	30	1	FGEF	
CCOc1cc(C#Cc2ccc(C[C@H](C)NC(=O)N(C)C)cc2)ccn1	113414300	WASSEMBNQXZEHM-INIZCTEOSA-N	351.450	3.082	30	1	FGEF	
C=CC[C@]12CC=C[C@H](O)[C@]1(OC)O[C@H](Cc1ccc3c(c1)OCO3)[C@@H]2C	2356510217	QHESFLLVIBCLKF-JIIWBXOFSA-N	358.434	3.219	30	1	FGEF	
CC(C)(Cc1cc2ccccc2[nH]1)NC[C@H](O)COc1ccc(C#N)cc1	28134094	PEFPBFIYYUHIEI-IBGZPJMESA-N	363.461	3.390	30	1	FGEF	
CCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OC)=CC(=O)C[C@H]1C	73296250	HEZSKWAZIDDYQL-LZVRBXCZSA-N	366.797	3.200	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)[C@H](C)O[N+](=O)[O-])cc2)cc1	82155651	XWDXPNGAODJKCF-YFTXEMMHSA-N	370.361	3.127	30	1	FGEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	85854619	DBSZDVZLFLCIOQ-KMPZVJMRSA-N	374.433	3.192	30	1	FGEF	endogenous,in-man
O=C(O)[C@H]1CCCN(CCN/N=C/c2cc(F)ccc2-c2ccccc2)C1	95596497	HHKMIBKDVKAEDC-ZZQPOVDQSA-N	369.440	3.213	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccncc2)c1	95589198	KEPLBUUTAQCZOE-CQSZACIVSA-N	373.460	3.429	30	1	FGEF	in-vitro
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587232053	RYMLPLKQFOZTGG-CHWSQXEVSA-N	360.845	3.124	30	1	FGEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1F	587896798	YVIFJBCLIWPKIA-UHFFFAOYSA-N	367.207	3.247	30	1	FGEF	
CN1CCN(c2ccc3nc(CSc4ccccc4C#N)[nH]c3c2)CC1	586964481	FNJGFNHJVSGWBQ-UHFFFAOYSA-N	363.490	3.479	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cscc1C(=O)O	587899167	VEBSPCRHVUCJMH-UHFFFAOYSA-N	368.241	3.464	30	1	FGEF	
CC(C)(C)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2n1	587262578	YCHLNMWBKSVJBY-UHFFFAOYSA-N	366.377	3.312	30	1	FGEF	
O=C1N[C@H](c2cncc(C#C[C@H]3CCOC3)c2)[C@@H](c2cccc(F)c2)O1	1772636166	VUHCVLSRHNRKFJ-MJXNMMHHSA-N	352.365	3.131	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(Oc3cccnc3)nc2)cc1	169706427	WOESRCIZVAUCBL-INIZCTEOSA-N	372.428	3.131	30	1	FGEF	
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)N[C@@H]([C@H](C)O)C1=O	101563021	MOMBVLIMWZDBMW-FGNIUCSLSA-N	373.493	3.068	30	1	FGEF	
Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4ccccc4n1C)C3=CC2=O	27704865	QJFWILOIKSTAKT-RCDICMHDSA-N	357.413	3.309	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)c2c(coc2C3=O)[C@H](O)[C@H]2O[C@H]21	2356719866	JQHSHPAZNWYGEU-QACAQXPNSA-N	368.429	3.260	30	1	FGEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N	587880735	AFOXFAQPIFZQRK-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC[C@H]1CO1	1772643389	RZLTWMUPWCPVNX-NDLBMNHOSA-N	361.401	3.375	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356567422	SYRNKUQPFVFKTE-SUMWQHHRSA-N	355.434	3.363	30	1	FGEF	
CCCCCC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@]2(C)[C@@H](O)CCC(C)(C)[C@@H]12	2356871545	YBVXMQREWROXKL-YXYLECDTSA-N	366.498	3.172	30	1	FGEF	
COC[C@H](C)N/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1	72181974	KQWLHFRXASXACF-JTQLQIEISA-N	353.781	3.427	30	1	FGEF	
N=C(N)c1ccc(NN=Cc2ccc(Oc3ccc(C(=N)N)cc3)cc2)cc1	253915919	HQOIHEJLPJWAFK-UHFFFAOYSA-N	372.432	3.493	30	1	FGEF	
CC[C@@H](C)C(=O)C1=C(O)[C@](O)(C(=O)/C=C/C(C)C)[C@@H](CC=C(C)C)C1=O	1642676569	NSXFYBTVDGTYNT-QOYRIUNQSA-N	362.466	3.481	30	1	FGEF	
O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N/O	100567807	TYNCGTPANDPODX-UJZLGWIISA-N	356.179	3.416	30	1	FGEF	
COCCN(/C(=N\O)c1cccnc1OCc1ccccc1F)C(C)C	72184385	RBILBJZMEYLATA-PYCFMQQDSA-N	361.417	3.292	30	1	FGEF	
Cc1cc(C)[nH]/c(=N\S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)c1	96258215	JBWDWAQYTUJKQF-UHFFFAOYSA-N	363.442	3.460	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(C#CC(C)(C)O)s1)[C@@H](C2)C3=O	587451622	KKXBCJVCTNATFD-LIRRHRJNSA-N	354.427	3.368	30	1	FGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cnc(C#N)cn2)N1	587774564	WJPFGUKBQWEPIS-XXFAHNHDSA-N	361.218	3.048	30	1	FGEF	
CNCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885122	WOFSBWGVAAKUSO-UHFFFAOYSA-N	361.272	3.423	30	1	FGEF	
C=C1CC[C@@]23C(C(=O)OC)=CCC[C@@H]2[C@@]12C[C@H](c1ccoc1)O[C@H]2O[C@@H]3O	2356332163	BQEWXAMCMSCDQX-MTAVFLJRSA-N	372.417	3.248	30	1	FGEF	
CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1cc2cc(Cl)ccc2[nH]c1=O	103285157	HWRYQRDTMPONTJ-INIZCTEOSA-N	371.824	3.179	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@@H](N)[C@H](O)CP(=O)(O)O)cc1	36178113	BGPIKLDZOZBUEW-RTBURBONSA-N	371.458	3.388	30	1	FGEF	
O=C1CCCC2=C1[C@]1(CCSC1)N=C(Nc1nc3ccccc3o1)N2	64622036	GQQRFIAFNAYWPY-GOSISDBHSA-N	354.435	3.082	30	1	FGEF	
CCCCCCCOC(=O)c1ccc(CNCCCP(=O)(O)O)cc1	36178206	POPQMXAKAVJFNJ-UHFFFAOYSA-N	371.414	3.471	30	1	FGEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C=O	587879992	AOPZYZVDLMSKAW-UHFFFAOYSA-N	371.223	3.388	30	1	FGEF	
Cc1cc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c[nH]c-2n1	587889647	RFUYXKWUTUCBNT-UHFFFAOYSA-N	373.243	3.235	30	1	FGEF	
CC1=CC(=O)[C@]2(CO1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587354532	AVDLQKQMOUXIPA-QUCCMNQESA-N	354.333	3.132	30	1	FGEF	
COc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1	13559362	DFVFNHNDPJIBQB-UHFFFAOYSA-N	372.442	3.345	30	1	FGEF	
COC(=O)[C@H]1[C@@H](OC(=O)Nc2ccc(N=[N+]=[N-])cc2)C[C@H]2CC[C@H]1N2C	169370053	AHFHIUFKZLWAFC-APIJFGDWSA-N	359.386	3.201	30	1	FGEF	
C=CC[C@@H]1C[C@]2([C@H](C)Cc3cc(OC)c4c(c3)OCO4)OCOC2=CC1=O	2356380928	WAOBWNFUAYREQD-MFLXSWDHSA-N	372.417	3.395	30	1	FGEF	
C[C@@H](O)c1oc2c3c1CCC[C@]3(C)c1cc3c(cc1C2=O)C(=O)C=CC3=O	2356848980	PKGYVGYQORJHED-ZQJOYCHOSA-N	362.381	3.455	30	1	FGEF	
Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3cccnc3)nc2c1	40010110	MSMXCDGAYITCKN-UHFFFAOYSA-N	359.433	3.350	30	3	FGEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC[C@@H](F)C3)[C@@H]2CC1	84711980	WKRMJUBFJICRIL-RLSCLWFFSA-N	351.462	3.256	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C\[C@@H]1C=CC(=O)[C@H]1C/C=C/CCCC(=O)O	238778777	RXYQCXVUMLSFHM-VCCFXAILSA-N	350.455	3.027	30	1	FGEF	
C[C@H](CO)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C	24717539	JNFDOAWABJMHIM-YBYGRFCBSA-N	362.422	3.375	30	1	FGEF	biogenic
COc1ccc(Cl)cc1/C=C/C=Nc1ccc(S(N)(=O)=O)cc1	254014987	BPYINGGETDQRCD-OFMUITAVSA-N	350.827	3.412	30	3	FGEF	
Nc1cnc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881509	NKTRINSLPLSDAR-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
C#CCN1CCC(CN(CCOC)C(=O)c2ccc3ccccc3c2)CC1	1772600974	XRHQVRLQJJVPLD-UHFFFAOYSA-N	364.489	3.274	30	1	FGEF	
N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(C(F)(F)F)cc1	13612582	KZMUMHSHQDFMSC-UHFFFAOYSA-N	364.352	3.177	30	1	FGEF	
COc1cc(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)cc(OC)c1	103175506	RGYYGPUGRLZPHW-VIZOYTHASA-N	367.401	3.183	30	1	FGEF	
O=C(CCC1=CCCN(CCCc2ccc3ccccc3c2)C1=O)NO	28955334	WCYNFXLLBUXAKP-UHFFFAOYSA-N	352.434	3.217	30	1	FGEF	
CCOC(=O)c1c2c(n(-c3ccc(F)cc3)c1C)C(=O)C=C(OC)C2=O	26989612	XZYMFFZPQJECCC-UHFFFAOYSA-N	357.337	3.011	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)NCC3CC3)c2)cc1	113409360	AMIDDGMSQYBOSX-QGZVFWFLSA-N	374.484	3.293	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27429363	RKHXSEWVQGJCRM-FMRFCHHCSA-N	358.526	3.426	30	1	FGEF	
NC(N)=NC/C(=C\C(=O)O)CCCCCCCCCCCCCCO	85510474	IZNDEDWJJFKEHC-ICFOKQHNSA-N	355.523	3.334	30	1	FGEF	biogenic,in-vitro
C=CCN1[C@H](CC(C)C)COc2cccc(N3CCCC3)c2S1(=O)=O	96020495	BUUBQDKDEGRKHB-MRXNPFEDSA-N	364.511	3.271	30	3	FGEF	
COc1cccc2c1C(=O)C1=C(OC3=C(C1)C(=O)c1ccccc1C3=O)C2=O	85996127	ZZJWLRVETORBDG-UHFFFAOYSA-N	372.332	3.082	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]	587918384	PJPPMNWHFDPBJA-UHFFFAOYSA-N	371.823	3.122	30	1	FGEF	
CC1=CC(=O)[C@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)C(=O)O1	586990167	DMKRXCNHTVALOI-IBGZPJMESA-N	371.348	3.265	30	1	FGEF	
CCOC(=O)[C@@H](CCC#N)[C@]1(C)NCCc2c(OC)ccc(Cl)c21	963270300	OKAOEEPFFJSDAX-ACJLOTCBSA-N	350.846	3.193	30	1	FGEF	
COc1ccc2c(c1OC)[C@](C)(c1cc(C#N)ccc1O)N(C)[C@@H](C)C2	962577907	ZHQCAHICWAODGM-ZSEKCTLFSA-N	352.434	3.421	30	1	FGEF	
COc1cc(/C=C/C(=O)c2ccc(O[C@@H]3CO3)cc2)cc(OC)c1OC	1772648434	UFHQHISXLNJMFD-ROSSNEFBSA-N	356.374	3.344	30	1	FGEF	
CN(C)c1ccc([C@H]2[C@H]3C=C[C@H](C3)[C@@]2(C#N)C(=O)O)c(Br)c1	12561350	XTYSSMRBGBHTIB-WIILHCKQSA-N	361.239	3.399	30	1	FGEF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2CC(=O)[C@@H](C)[C@H]21	2356378916	YIQQRVKZQFGMNS-LDDVVMOZSA-N	358.434	3.298	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356399663	DBSZDVZLFLCIOQ-SQNIBIBYSA-N	374.433	3.192	30	1	FGEF	
CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc(C)cc2)n1	82073385	GQRRBEUMRGHQTH-SFHVURJKSA-N	366.417	3.211	30	1	FGEF	
CCCCCCCCNCCNS(=O)(=O)c1cccc2cnccc12	43910305	HOUHKHPOCNFUCP-UHFFFAOYSA-N	363.527	3.463	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(Cn2cc(CO)cn2)cc1	587905967	OLMSHWMFVLFQSG-UHFFFAOYSA-N	352.821	3.486	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(N2CCN(C)CC2)c1	587903702	NJFWAFIKCLNXNV-UHFFFAOYSA-N	365.864	3.372	30	1	FGEF	
CC(C)(C)[C@@]1(C=O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962921946	HSZXZNAMQCVVMD-RXVVDRJESA-N	369.417	3.224	30	1	FGEF	
O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1)NO	13493380	ISHCSRKCMDQJLZ-JLHYYAGUSA-N	368.414	3.159	30	1	FGEF	
COC1=C(C)C(=O)/C(=C2\NNC(C)=C2c2cnn(-c3ccccc3)c2)C=C1	104023214	DKKJNZZKQZEWER-JZJYNLBNSA-N	360.417	3.025	30	3	FGEF	
Cn1ccnc1Sc1cc(C(=O)Nc2ccccc2C#N)c(N)cc1F	28871929	BXRNHGPTPMTOEG-UHFFFAOYSA-N	367.409	3.417	30	1	FGEF	
C[C@H](CO)CCC[C@H](C)C1=CC[C@](C)(O)[C@H]1CC1=C(O)[C@H](O)CCC1=O	2356493347	PCLCDPVEEFVAAQ-HQFVBDRZSA-N	366.498	3.045	30	1	FGEF	
CO[C@]1(C(C)(C)O)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1	2356614728	FZVXNSNYWGRFJL-OYHPJULRSA-N	364.482	3.349	30	1	FGEF	
CCCCc1ccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1	38153685	OCXPTYNUTXSHBT-MQTUIEQJSA-N	368.437	3.455	30	1	FGEF	
Cc1cc(O)c2c(c1)C(=O)C=C(c1cc3c(cc1C)C(=O)C=CC3=O)C2=O	238783665	VTUPRJZJFAZZDO-UHFFFAOYSA-N	358.349	3.407	30	1	FGEF	
COc1ccc(Cl)cc1/C=C\C=Nc1ccc(S(N)(=O)=O)cc1	254014993	BPYINGGETDQRCD-SVXNPNGKSA-N	350.827	3.412	30	3	FGEF	
C=CCNC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68573699	JQQZWNQVWNPMOY-YFKPBYRVSA-N	369.130	3.324	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1cn(CC(=O)O)nc1C(F)(F)F	587914714	LYJDAJDOEOFZSI-UHFFFAOYSA-N	358.703	3.048	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@@H]2CCOC2)N1	587730612	GMDXCRDMCOSQDN-NSODJVPESA-N	353.235	3.268	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CN2CCN(C)CC2)cc1	587905757	HIKKKAOHGGVKOO-UHFFFAOYSA-N	354.881	3.496	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cnc1F	587896809	ZFCYWBLDFZEZJU-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(OC3CCCC3)n2)cc1	113414034	SKCQSPQVNDHKFK-MRXNPFEDSA-N	363.461	3.265	30	1	FGEF	
N#Cc1ccc(CN2c3c(sc4ccccc34)C(O)=NS2(=O)=O)cc1	27758082	ZBBBPUJQEBUTJK-UHFFFAOYSA-N	369.427	3.343	30	1	FGEF	
Cc1cn2c(/C=N/N=C(N)N)c(-c3cc(Cl)sc3Cl)nc2s1	29133459	JFJFKCHXPSNDCV-IJUHEHPCSA-N	373.294	3.347	30	1	FGEF	
C[C@H]1C[C@H](C)CN(C[C@H](O)CO/N=C(\Cl)c2nc3ccccc3o2)C1	43073538	RAYBYLNFQKRJTQ-ZWSRPAGUSA-N	365.861	3.084	30	1	FGEF	
Nc1cncc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879054	HLJXOKUEWGCJSW-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	14584769	OOIYDCZXWGFDDL-UYTZDAIRSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
N#Cc1cc(-c2ccnc(NC3CCCCC3)c2)nc(N2CCNCC2)c1	58582674	VJHWVSYYFZRUEK-UHFFFAOYSA-N	362.481	3.169	30	1	FGEF	
C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21	27712237	UMXGLDXVWDZRAT-MFOYZWKCSA-N	350.216	3.024	30	1	FGEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(C)=O)[C@@H]1C=CC1=CCOC1=O	2356708317	LEZFQUGXNJHTGD-NJKFVAIMSA-N	374.477	3.339	30	1	FGEF	
Cc1ccc(S(=O)(=O)NN=Cc2coc(C=Cc3ccccc3)n2)cc1	2356835566	KSXJCPIUPOHMRV-UHFFFAOYSA-N	367.430	3.466	30	1	FGEF	
CCO[C@@H]1Oc2ccc(C)cc2C(=O)C1=CNc1ccc(O)c(C(=O)O)c1	2356844529	NWDMPTKKZVOWMY-HXUWFJFHSA-N	369.373	3.333	30	1	FGEF	
CC(C)C[C@H](NC(=O)N[C@H](C)c1cccc2ccccc12)C(=O)NCC#N	82065182	GPARRKPOUVXBJW-BEFAXECRSA-N	366.465	3.254	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3C[C@H]4CCC(=O)[C@@H]4C3)cc2)cc1	96927988	VEOVXXUAHUBEEG-TZIWHRDSSA-N	359.425	3.146	30	1	FGEF	
COC1=CC(=O)c2cc(OC)cc(-c3ccc(OC)c(OC)c3)c2C1=O	238738581	MYTZRDOWTGKJCM-UHFFFAOYSA-N	354.358	3.289	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cnc(C#N)cn2)N1	587774560	WJPFGUKBQWEPIS-ABKXIKBNSA-N	361.218	3.048	30	1	FGEF	
CCOc1ccc(/C=N\NC(=S)N[C@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)cc1	169689609	JELVGAHNVHSJON-KXVKKVLUSA-N	355.507	3.484	30	1	FGEF	
CCOC(=O)c1c(NN=C(C(C)=O)C(C)=O)sc2c1CCCCC2	1857763121	QULSDCNTLQVELO-UHFFFAOYSA-N	350.440	3.140	30	1	FGEF	
COC1=CC(=O)/C(=C2\N=CNC(C(F)(F)F)=C2c2csc(C)n2)C=C1	104021590	NXKBKKZMUIIRRR-UVTDQMKNSA-N	367.352	3.280	30	3	FGEF	
O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1[N+](=O)[O-]	116761115	UFEQXTBGESFALG-FCXRPNKRSA-N	353.330	3.261	30	1	FGEF	
COC(=O)[C@@]1(C)CC(=O)C=C2[C@@](C)(CC(=O)c3ccoc3)[C@H](C)CC[C@]21O	136366165	HMVKEMUTFLFBSI-QRMPHRBRSA-N	374.433	3.098	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(O)cc2c1	587888516	MDXRZHVPJYCRFO-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
CCCCCCOc1ccc(C(=O)NOCCCCCC(=O)NO)cc1	169353991	ZKDDNRAFRGHACI-UHFFFAOYSA-N	366.458	3.373	30	1	FGEF	
CC1(C)OC(=O)/C(=N/c2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1	169716209	ZCVMUJOVCNEYBN-HNOLQLOCSA-N	357.431	3.282	30	1	FGEF	
Cc1ncncc1C(=O)N=C1CCN(c2ccc(Cl)c(Cl)c2)N1	1857545749	JUFHLXVYWRRXEQ-UHFFFAOYSA-N	350.209	3.045	30	1	FGEF	
COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)n1	1857610429	DKSAAWFSWDKZBI-VOTSOKGWSA-N	359.378	3.021	30	1	FGEF	
CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(OC)cc1	103199212	WJVYVMZLTLLBOJ-KWJZBXMYSA-N	356.422	3.070	30	1	FGEF	
C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)NCC)cc2)CC1	28760652	WEKIARYZTLDJGI-QFIPXVFZSA-N	363.505	3.329	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCC1	95897535	SZGIAZFJUSIEGL-PCCBWWKXSA-N	364.420	3.472	30	1	FGEF	
CC(C)NC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1C#N	95898141	GQNJFXBZXQABNJ-ZCNNSNEGSA-N	367.424	3.263	30	1	FGEF	
C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C	141659153	KVZPSYFCHNAPBY-RQJAOHDJSA-N	372.417	3.024	30	1	FGEF	
N#Cc1c(N)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878109	ZKICNWUHMZNHGC-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1CN1CCNCC1	587917066	ZAQCGFJZYSCKMM-UHFFFAOYSA-N	358.844	3.293	30	1	FGEF	
CC(=O)O[C@@H]1C(=O)[C@H](C(C)C)[C@@]2(C)CC[C@]3(C)CCC(=O)C4=C3[C@H](OC4)[C@@H]12	202804561	XQIBTIXDSJXXGX-DAWVKNJWSA-N	374.477	3.254	30	1	FGEF	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC[C@@H]2C(=O)CO	2356737112	VZGSPZGMIIYFIV-AJHHATNJSA-N	360.494	3.057	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1	95602047	SZGIAZFJUSIEGL-NJDAHSKKSA-N	364.420	3.472	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	257402867	DBSZDVZLFLCIOQ-FRJTXKLPSA-N	374.433	3.192	30	1	FGEF	endogenous,in-man
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccc(O)cc2)N1	587830515	CSSXAZKNJSDILP-BMLIUANNSA-N	364.214	3.271	30	1	FGEF	
Cc1cc(N)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877974	WPQUOIKVWFLXLK-UHFFFAOYSA-N	362.260	3.177	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(OS(C)(=O)=O)c1	587919516	PQISLEDYYZICBD-UHFFFAOYSA-N	366.822	3.095	30	1	FGEF	
COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)OC(=N)[C@@H]2C#N)c(OC)c1OC	169688796	IWZWEBRHULSCGE-IETSOEAISA-N	370.405	3.196	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)[PH](O)(O)O)cc1	169718191	NOMBGCXWXBTHTO-GOSISDBHSA-N	371.458	3.238	30	1	FGEF	
COc1cc(/C=C/C(O)=C/C(C)=O)cc(I)c1O	101067619	SXWYVEBLGNHGFC-STMOGGTPSA-N	360.147	3.050	30	1	FGEF	
CO[C@@H]1C=C(C(C)C)CCC2=CCC[C@@](C)(OC2=O)[C@H](O)C[C@H]2O[C@@]12C	2356795617	MHTAAEFWRUJMQU-VLFNSIGCSA-N	364.482	3.308	30	1	FGEF	
C[Si](C)(C)C#C[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	196214626	FIWZIEWIQDDGQS-HNNXBMFYSA-N	354.313	3.354	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2c(C)n(O)c3ccccc3[n+]2=O)cc1OC	141734681	NDAYPVUFTLMIBY-CSKARUKUSA-N	367.381	3.015	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CC1	95667095	OLGQWMOQCRZOQB-AABGKKOBSA-N	350.393	3.082	30	1	FGEF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587234075	WDNBUCWJDOQKRC-UONOGXRCSA-N	351.410	3.467	30	1	FGEF	
CC[C@H](C#N)Cn1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1	205722255	SHPXQWGLNNELFO-SNVBAGLBSA-N	353.352	3.335	30	1	FGEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccncc3)cc2)nc1C	1857572991	FKHVIFJWZUPXPL-AFUMVMLFSA-N	374.473	3.120	30	1	FGEF	
CC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@H](OC(C)=O)C[C@H](O)CC1	2356352421	SUKNUXFMQIGWTH-XLBJILASSA-N	374.477	3.456	30	1	FGEF	
COc1ccc(NC(=O)CSC2=CC(=O)c3ccccc3C2=O)cc1	28460060	ITWMBPQOQAWALO-UHFFFAOYSA-N	353.399	3.330	30	1	FGEF	
COC(=O)c1ccc(/C=C/C(=O)c2cc3cc(O)ccc3oc2=O)cc1	96937769	XBKNZHQYTRTDAH-XBXARRHUSA-N	350.326	3.181	30	1	FGEF	
Cc1cc(C)nc(NC(=S)N2CCN(c3ccccc3C#N)CC2)c1	95567615	RPYOXAJXVLACDW-UHFFFAOYSA-N	351.479	3.089	30	1	FGEF	
N#Cc1cccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12	587118823	QTWWJNSJVNPGFC-UHFFFAOYSA-N	358.283	3.353	30	1	FGEF	
N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4ccncc4)C3)C2)cc1	3956153	KMQNOWGKKYOLNF-QFIPXVFZSA-N	360.461	3.082	30	1	FGEF	
CC(C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cn1	113409080	SQXQCBBFBZOVLZ-INIZCTEOSA-N	362.477	3.154	30	1	FGEF	
N#C[C@H](c1ccnc(NCCc2c[nH]cn2)n1)c1nc2ccccc2s1	28966731	ZXQRSRUXXGBKRC-CYBMUJFWSA-N	361.434	3.119	30	1	FGEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OCC)C=C(C)[C@@H](O2)[C@@H]2OC(=O)C(=C)[C@H]12	2356745032	YNGLXZUKGYZCFL-PLQGUWCTSA-N	374.433	3.000	30	1	FGEF	
C=C(COC(=O)CC(C)C)[C@H]1O[C@@H]1c1c(OC)ccc2ccc(=O)oc12	13372820	MRAPDOUDLFGIQM-UYAOXDASSA-N	358.390	3.387	30	1	FGEF	biogenic
N#C[C@H](Cc1ccc2c(c1)[nH]c1ccccc12)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219310026	OKXUCCJXGRWGIJ-YJXLLHPSSA-N	358.445	3.012	30	1	FGEF	
CN(CCc1ccoc1)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21	82052161	LMWLGOOZRUJSMO-HBDZGWBTSA-N	373.493	3.281	30	1	FGEF	
CN1C(=O)/C(=N\c2ccc(I)cc2)c2ccccc21	45290238	WGJBOQRYEORZCU-VKAVYKQESA-N	362.170	3.388	30	1	FGEF	
COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1OS(=O)(=O)O	95563048	IOSQYUMBPGFKMJ-KRXBUXKQSA-N	368.794	3.426	30	1	FGEF	
CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccccc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	96906628	YXFDDXGHIKHMEQ-MBKCZMESSA-N	363.413	3.347	30	1	FGEF	
O=C(COc1ccccc1)N1CCCC[C@@H]1C#Cc1ccc2[nH]cnc2c1	299859323	XACCVDUBEQEXBQ-GOSISDBHSA-N	359.429	3.375	30	1	FGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)NC(=O)[C@H](C)O2	587911306	PBYIPPUVRMYDOL-NSHDSACASA-N	357.793	3.476	30	1	FGEF	
C=CCOc1c(Cl)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1	168574729	KBANFOAVVPTUAL-UHFFFAOYSA-N	371.820	3.257	30	1	FGEF	
O=C1C=CC=C/C1=C/Nc1ccc(C(=O)O)cc1N/C=C1/C=CC=CC1=O	100034825	QPWIHXDYYITPSD-BNXAACBSSA-N	360.369	3.367	30	1	FGEF	in-vivo
C=C1CCN(c2ncc(C#Cc3ccc(C[C@@H](C)NC(C)=O)cc3)cn2)CC1	113414249	FDNDMTDKTLTWDQ-GOSISDBHSA-N	374.488	3.100	30	1	FGEF	
CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC	29414789	RJZRUYCFCPENNB-NJUYOOKXSA-N	366.498	3.340	30	1	FGEF	
COc1cc(O)c(/C=C\C(C)(C)O)c(O)c1C(=O)/C=C/c1ccc(O)cc1	71294758	KOWOOXVTWKELMT-RQDFUGDESA-N	370.401	3.492	30	1	FGEF	in-vitro
CCCCCCCCCCCC[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O	14300010	MPFLKMQGGVNBJS-RDTXWAMCSA-N	360.447	3.289	30	1	FGEF	biogenic
Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1	40892199	DRRQFLRBTKPRMM-UHFFFAOYSA-N	362.455	3.177	30	1	FGEF	
C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C\c1ccco1	8624976	IIEFQXYJVSDRSZ-CSERHWGWSA-N	369.446	3.351	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=C[C@@H]1O)CC[C@H](OC(=O)C=C[S@](C)=O)[C@H]2C	2356615900	OVLGYAHWOSBKJJ-WRTQRNCDSA-N	352.496	3.110	30	1	FGEF	
N#Cc1cccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(F)cc4[nH]3)C2)c1	2356766121	KWIPZUWFDZJCPH-LPHOPBHVSA-N	368.387	3.313	30	1	FGEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#CCO)cc1	587605901	BNHYUMXMBOTMAV-OFNKIYASSA-N	372.376	3.439	30	1	FGEF	
N#Cc1ccc2c(C(=O)c3cc4ncc(Br)cn4n3)coc2c1	587279130	NSDYLKLLQOUPDC-UHFFFAOYSA-N	367.162	3.341	30	1	FGEF	
Cc1cc(C)c2c(c1)N/C(=C1/C=CC(NC(=O)c3ccncc3)=CC1=O)O2	104024989	RUUCECIHGNHYJJ-LTGZKZEYSA-N	359.385	3.167	30	3	FGEF	
C[C@@H](C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1	43020005	BEFAEFLFXOZVJY-VIFPVBQESA-N	367.293	3.422	30	1	FGEF	in-vitro
C=C(C)[C@@H](O)Cc1c(O)cc2oc(-c3ccccc3)c(O)c(=O)c2c1O	95554733	ICCGXMCPJFKETB-ZDUSSCGKSA-N	354.358	3.056	30	1	FGEF	biogenic
CCOC(CCN1C=CC(=O)[C@H](Cc2ccc(Cl)cc2)C1=O)OCC	957605536	BNQQKHQOYWHSDF-INIZCTEOSA-N	365.857	3.213	30	1	FGEF	
N#Cc1ncc(F)c(N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)n1	1772644228	DILUFECZKBDSKZ-UHFFFAOYSA-N	362.364	3.423	30	1	FGEF	
O=C1CNCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)c1c[nH]nc1N2	118046163	PKHAVOMUYFFXON-IBGZPJMESA-N	358.401	3.186	30	1	FGEF	
CS/C(=N\C(=O)c1ccc(Cl)nc1)NC(=O)c1ccc(Cl)nc1	28954439	WUQOEBSQOMCMHL-UHFFFAOYSA-N	369.233	3.073	30	1	FGEF	
C[C@@H](N)CO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	40878211	FSNLVRWGNBGSEW-GDDVXVRWSA-N	374.525	3.497	30	1	FGEF	
C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NC/C=C/CC(=O)OC	44247164	PEDKAIJETWFXFD-KTGWGUMDSA-N	365.470	3.070	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)NC2CC2)c1	587919369	MAVHMKVYOJBCCD-UHFFFAOYSA-N	361.850	3.189	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCOCC2)c(C#N)c1	587902117	KOLBHEFPZWDFGC-UHFFFAOYSA-N	352.821	3.457	30	1	FGEF	
COC(=O)C(C(=O)OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905891	LWUCJAHLGUJNNP-UHFFFAOYSA-N	372.804	3.178	30	1	FGEF	
CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)C[C@H](c1ccccc1)O3	12338850	LRRHINCDBOIOHX-OAHLLOKOSA-N	374.448	3.188	30	3	FGEF	aggregator
C=C(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758388	IMXVNEJUSJQSBB-NSHGMRRFSA-N	351.402	3.130	30	1	FGEF	
COC(=O)c1cccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC)c1	13827251	PLPZLNQBIOGJPP-CMDGGOBGSA-N	356.374	3.395	30	1	FGEF	
O=C1/C(=C/c2cc3nn[nH]c3cc2Br)Sc2ncccc21	1857602427	NBMSAOVCPWARMU-XGICHPGQSA-N	359.208	3.445	30	1	FGEF	
C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cccnc21	28821614	UCXRGCJHPVYNAL-UHFFFAOYSA-N	372.432	3.390	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)[C@H](C)CC)[C@H]12	2356638143	SVXWZIOAARZZFZ-LALBLMLBSA-N	350.455	3.171	30	1	FGEF	
COc1ccc(O[C@H]2[C@H](/C=C/C#Cc3ccc(F)cc3F)OC[C@H]2O)cc1	36384625	JSKNNMKBTDEFDE-TWUNFPRBSA-N	372.367	3.088	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C[C@@H](C(C)(C)O)O2	39365433	QPOYBNQNDNYUEU-YOCVDRLZSA-N	370.401	3.077	30	1	FGEF	
COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)o1	587890627	POTBXFOZMWEMPD-UHFFFAOYSA-N	366.200	3.083	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C2(C(=O)O)CC(=O)C2)c1	587904673	UGLJHHRBHXRZOQ-UHFFFAOYSA-N	354.789	3.434	30	1	FGEF	
COC(=O)c1cc(N)c(C#Cc2cc(Cl)ccc2OC)nc1Cl	587910583	IUKCTVLDTSMWOJ-UHFFFAOYSA-N	351.189	3.166	30	1	FGEF	
C=C[C@]1(C)C[C@H](OC(=O)C=C(C)CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C(=O)O	2356287021	BTMQCZIWDOXBJF-MOMZRRJVSA-N	374.433	3.205	30	1	FGEF	
N#Cc1c(N)nc(SCCN2CCCCC2)c(C#N)c1-c1ccco1	35087246	JHYJLMCNMHZXNS-UHFFFAOYSA-N	353.451	3.245	30	1	FGEF	
CC(C)N(CC1CC1)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43072494	ULWHQTUGEGHSPA-GICLCMKGSA-N	365.861	3.226	30	1	FGEF	
CCCCCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1	43278880	VCBZXNUEICJWCV-UHFFFAOYSA-N	356.469	3.210	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1S	587895494	FNADAPQFALUNFX-UHFFFAOYSA-N	351.258	3.388	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@]2(C)CC(=O)NC2=O)cc1	587905670	DLWAZSBEIBZXGG-FQEVSTJZSA-N	353.805	3.053	30	1	FGEF	
N#Cc1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1	587113429	SDCYVLHUGOZTTN-UHFFFAOYSA-N	369.310	3.155	30	1	FGEF	
C[C@H]1CC/C(=N/Nc2ccc3ccccc3c2)c2ncc(C(=O)O)c(=O)n21	100761879	VGWIHPOVZVOUDY-WIDXYARISA-N	362.389	3.266	30	1	FGEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(Br)cc1	2356474663	BBEXUNRGQJNLIM-XEZPLFJOSA-N	364.287	3.467	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(=O)/C2=C\N(C)C)N1	587743523	WUQPSCCJQSICNH-GUJURPRNSA-N	367.262	3.126	30	1	FGEF	
COc1cccc(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880241	ULTVORNMYZKUIE-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
COC1=CC(=O)c2ccccc2[C@@]12NCCc1cnc3c(OC)cccc3c12	963049965	XDVCVLRXOXNNIH-HSZRJFAPSA-N	372.424	3.359	30	1	FGEF	
Cc1ccccc1-c1ccccc1/C=N/OCCN1CC[C@@H](C(=O)O)C1	1857558744	VQNHTWKAGOPMKW-SDLXJUDFSA-N	352.434	3.419	30	1	FGEF	
O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccccc3)n1)CC2	113845951	XQSZMEXRSABCGW-SFHVURJKSA-N	360.417	3.232	30	1	FGEF	
C=CCNC(=O)C(C)(C)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1	28953373	OEHDNUKQAKVLRC-INIZCTEOSA-N	351.450	3.366	30	1	FGEF	
CC(C)=CC[C@@]12C[C@H](C(C)(C)O)[C@@](C)(C1=O)C(O)=C(C(=O)C(C)C)C2=O	15151226	DEOWOVIYMYREDM-PZVFOTJXSA-N	362.466	3.315	30	1	FGEF	biogenic
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=CC2=O	257504780	OOIYDCZXWGFDDL-IMLMONIGSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1c(Br)nc(C=O)n1C	587911817	SIMUHFGRNPGGQX-UHFFFAOYSA-N	353.603	3.057	30	1	FGEF	
Cn1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc1/C=C/C(=O)NO	13643600	JDEQEDARTBEGEV-KQQUZDAGSA-N	364.323	3.459	30	1	FGEF	
C[C@@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c3nsnc23)c1O	169727145	QWOWUIZCPMFZLA-IRXDYDNUSA-N	354.391	3.019	30	1	FGEF	
CCn1cnc2c(-c3ccc(F)c(Oc4cnc(C#N)nc4)c3)cnnc21	1857561031	CZRHBBPVCJCBJY-UHFFFAOYSA-N	361.340	3.106	30	1	FGEF	
CNC(=O)c1ccc(/C=N/CN[C@H](C)c2ccc3ncccc3c2)cc1F	1857604556	ZTKOKSZYTFCHJF-REMUQMNCSA-N	364.424	3.461	30	1	FGEF	
CCCN(CCC)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	42921040	PMCAJNCIVVEHKO-BPHPCYGNSA-N	353.850	3.228	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1C[C@H](O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O	95918580	BPMWBOSKRGOILK-XJYKWNPCSA-N	374.477	3.156	30	1	FGEF	biogenic,in-vitro
C[C@@H]1CCC(=NNc2ccc3ccccc3c2)c2ncc(C(=O)O)c(=O)n21	253636810	VGWIHPOVZVOUDY-GFCCVEGCSA-N	362.389	3.266	30	1	FGEF	
CC(=NNC(=N)O)C1=C(O)[C@@H](c2ccccc2)N(C2CCCCC2)C1=O	299810719	XTSDHFSMTOQJIB-MRXNPFEDSA-N	356.426	3.173	30	1	FGEF	
CC1=CC(=O)[C@]2(CN1C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587350250	ZBURGODYFAQIJK-FPOVZHCZSA-N	367.376	3.047	30	1	FGEF	
CN(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1	587882148	MSVAJDPJEFIHCP-UHFFFAOYSA-N	362.260	3.165	30	1	FGEF	
COc1ccc(Cl)c2c1CCN[C@@H]2[C@H](C=O)c1cnc2ccccc2n1	963257561	KQVRBVRUITWYNP-ZUOKHONESA-N	367.836	3.461	30	1	FGEF	
CCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3	1857761838	YCPMQTFIOCKGEL-UHFFFAOYSA-N	370.497	3.231	30	1	FGEF	
C=CCc1c(OC(C)=O)c2cc(OC)cnc2n(-c2ccccc2)c1=O	26257626	NSFNEYZNEHLJIT-UHFFFAOYSA-N	350.374	3.048	30	1	FGEF	
Cc1cc(C)c(NN=C2CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(C)c1	253636941	XKUSVKBTJPDEHE-ZDUSSCGKSA-N	354.410	3.038	30	1	FGEF	
CNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877598	PPNJWZIKEUDXAG-UHFFFAOYSA-N	362.260	3.328	30	1	FGEF	
CCOC1=C/C(=C/Nn2c(COc3ccccc3)n[nH]c2=S)C=CC1=O	13124853	QBVSJODEUKAJII-ACCUITESSA-N	370.434	3.006	30	3	FGEF	
CN1CCN(C2=CC(=CC=C3C=CC(=O)C=C3)N(C)c3ccccc32)CC1	1857627107	UGQMYJJDKRGRCD-UHFFFAOYSA-N	359.473	3.230	30	1	FGEF	
Clc1cccc(Cl)c1/C=N/N=c1[nH]c2ccccc2n2cnnc12	1857652827	NLQNYIPBJCKSKE-UFWORHAWSA-N	357.204	3.452	30	1	FGEF	
COc1ccc(C2=CC(=O)/C(=C(\O)c3ccc(OC)cc3)C(=O)O2)cc1	105954931	USVQILUYIYXPSC-VHEBQXMUSA-N	352.342	3.140	30	3	FGEF	
COc1ccc(/C=C/C(=O)c2cccc(N3CCNCC3)c2)c(OC)c1	40938621	YASKXVKDKSAURV-VQHVLOKHSA-N	352.434	3.010	30	1	FGEF	
C=CCN1C(=O)c2n[nH]c(COC)c2[C@@H]1c1cccc(C(F)(F)F)c1	199729147	CFNLTCUCFHJNLS-HNNXBMFYSA-N	351.328	3.306	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(Cn2ccc(O)nc2=O)c1	587904221	FKEPDXBOCWVKFU-UHFFFAOYSA-N	366.804	3.059	30	1	FGEF	
C=C(CO)[C@H]1C=C2C=C[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)[C@@H]2[C@@H](O)C1	14410804	TZLYFKXPZVDOIH-RAZXTWSVSA-N	360.494	3.402	30	1	FGEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@H](OC(=O)CC(C)C)[C@]3(C)CCC[C@@H](C)[C@@H](C[C@H]12)O3	2356614264	NMFJAXNNHKLGQZ-XPPIOMSHSA-N	350.455	3.410	30	1	FGEF	
COCC/N=C(\O)c1cccc(-c2nc3c(NCC4CC4)nccc3[nH]2)c1	74386553	QQBUAHVCYHNBMT-UHFFFAOYSA-N	365.437	3.398	30	1	FGEF	
CCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[nH]c1=O	43589928	CKLWFVCQFNUUSP-MRXNPFEDSA-N	361.398	3.048	30	1	FGEF	
COc1cccc(/C=C/C(=O)c2cc3cc(O)ccc3oc2=O)c1OC	96937766	UYUCZLCEVURMLG-SOFGYWHQSA-N	352.342	3.412	30	1	FGEF	
C#CCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575983	XSOFHWFURAQKHG-YFKPBYRVSA-N	368.098	3.198	30	1	FGEF	biogenic
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O	587883008	RPZRJPOYFABNJN-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
N#CC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882624	IKWACLCWJBYESD-UHFFFAOYSA-N	371.223	3.410	30	1	FGEF	
Cc1nsc(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587899253	YRWRUCKKWIKUEU-UHFFFAOYSA-N	354.262	3.051	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C\C/C=C(/C)[C@@H](O)C1	169361582	NULPWFRFJXKLME-SYYIJNFMSA-N	366.498	3.051	30	1	FGEF	
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1)C(=O)O	29545023	KMDATCKYERUNCW-MNEFBYGVSA-N	371.502	3.366	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(OC)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2	1911584641	DIJAAMKEHXFGKA-RDJZCZTQSA-N	370.401	3.292	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(OC)cc(O)c(C(=O)/C=C/c2ccccc2)c1O	225853256	ZEXHRYKSZPKMJA-OAGJVSPASA-N	354.402	3.482	30	1	FGEF	
COC1=C(C(C)C)C(=O)[C@]23O[C@@]2(C1=O)[C@@]1(C)CCCC(C)(C)[C@H]1CC3=O	238753508	FYLUPAHQDHDVMV-DDEZQWHHSA-N	360.450	3.008	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1sc(S(N)(=O)=O)cc1Cl	587918135	BXUGQRYORFPLJY-UHFFFAOYSA-N	362.259	3.111	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnn(C[C@H]2CN(C(C)C)CCO2)c1	587909393	QNTXRMWAAHZMPM-LJQANCHMSA-N	373.884	3.054	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCCS(C)(=O)=O)cc1	587917429	JTQBFCOLWPLSPE-UHFFFAOYSA-N	364.850	3.172	30	1	FGEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1	587878412	BWLDYMLLQYXHEL-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(C[C@@H](C#N)C(N)=O)c1	587904510	ODKLMWVQOGPCPW-KRWDZBQOSA-N	352.821	3.224	30	1	FGEF	
N=C(N)c1ccc(/C=C2/CCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1	13803385	JHWOURGIDUVUSO-BKHHGCLFSA-N	358.445	3.475	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	14584773	OOIYDCZXWGFDDL-DBWYYUMDSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1cccc([N+](=O)[O-])c1	28870985	WRTZJNORAQACHJ-LJQANCHMSA-N	364.357	3.361	30	1	FGEF	
N#Cc1ccc(COc2ccc3oc(N4CCOCC4)cc(=O)c3c2)cc1	28529517	ZOTDNTKNOPDNPO-UHFFFAOYSA-N	362.385	3.080	30	1	FGEF	
CS(=O)(=O)c1ccccc1CSc1nc(O)c(C#N)c2c1CCCC2	73129778	HHHDJNBZVGDHTA-UHFFFAOYSA-N	374.487	3.233	30	1	FGEF	
COc1cc([C@@H](O)CC(=O)/C=C(O)/C=C\c2ccc(O)cc2)ccc1O	238787690	LCGIDMGXEYDCFN-IBLKYEQISA-N	356.374	3.254	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@H](C#CC(C)(C)C)C=C[C@H]1OC(=O)OCC	253977862	SAXCNNFCPDKEKF-ZNMIVQPWSA-N	354.399	3.074	30	1	FGEF	
Cc1ccc([C@@H](C2=C(O)CC(C)(C)CC2=O)c2c(O)nc(O)nc2O)cc1	299831537	JLERZYKSQXCVPF-AWEZNQCLSA-N	370.405	3.235	30	1	FGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1[nH]c(C)c(C(C)=O)c1C)[C@@H](C2)C3=O	587439025	UDPNZAWRUXEBCU-BTYIYWSLSA-N	364.401	3.399	30	1	FGEF	
CCOC(=O)c1n[nH]c2cc(C#Cc3cc(Cl)ccc3OC)cnc12	587910237	QPPKUWILARALRX-UHFFFAOYSA-N	355.781	3.196	30	1	FGEF	
N#Cc1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878743	RWUSJFMLUBRXNM-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
C#CCN[C@@H]1CCc2c(OCCOc3cccc(NC(C)=O)c3)cccc21	1857629351	MYJLYBWRFDUCTI-OAQYLSRUSA-N	364.445	3.313	30	1	FGEF	
NC(N)=NC(=O)Cn1c(-c2cccc(F)c2)ccc1-c1cccc(Cl)c1	29039688	IDGOBCYAOIRNOD-UHFFFAOYSA-N	370.815	3.415	30	1	FGEF	
O=c1c2cnn(Cc3ccccc3)c2ncn1/N=C/c1ccc(Cl)cc1	96913355	PGSKLMIYXLZCPE-LSHDLFTRSA-N	363.808	3.177	30	1	FGEF	
CCOC(=O)Nc1ccc2c(c1)C(=NNC(=S)NC)c1ccccc1-2	254103517	SKBPEKGVHJOCDR-UHFFFAOYSA-N	354.435	3.082	30	3	FGEF	
COc1ccc(/C=C2\Cc3cc(OC)c(OC)c(OC)c3C2=O)cc1O	653808127	QUWJNNKQTVKZER-NTUHNPAUSA-N	356.374	3.249	30	1	FGEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2nccn2C)N1	587752086	BMTJDIICEZTVHB-MGPLVRAMSA-N	363.234	3.013	30	1	FGEF	
O=C(Cc1nccc2c1[nH]c1ccccc12)O[C@H]1C#CCSCC#C/C=C\1	18205931	BZCUPYKJHDGJMZ-CGGYKVPPSA-N	372.449	3.480	30	1	FGEF	
N#Cc1ccc2[nH]cc(CCN3CCC(NC(=O)c4ccccc4)CC3)c2c1	29569811	SBVDIWKLOVZYPR-UHFFFAOYSA-N	372.472	3.476	30	1	FGEF	
Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C#N)(c2ccccc2)CC1	26939599	QEYNDEHHMSKTAW-UHFFFAOYSA-N	353.422	3.399	30	1	FGEF	
COC[C@@H](C)N/C(=N\O)c1cccnc1Oc1ccc(C)c2c1CCC2	72183909	SRTNBHOLDVPDPW-CQSZACIVSA-N	355.438	3.431	30	1	FGEF	
C=CCCCCC[C@H](OC(C)=O)[C@@H](O)[C@@H](C#CC#CCCC)OC(C)=O	238752421	CLZJIIYDOPDQKJ-PWRODBHTSA-N	362.466	3.154	30	1	FGEF	
N#C/N=C(\N)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)n1	253994622	VHVSFMOJDXBDKG-HDJSIYSDSA-N	363.421	3.078	30	1	FGEF	
COc1cc(C#N)ccc1OCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587385672	FTZCPXRASMUTRH-CQSZACIVSA-N	352.390	3.260	30	1	FGEF	
CS/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C	6018592	SMMJMIYMTKDUOP-UIWQCLFSSA-N	350.480	3.418	30	1	FGEF	
COC1=CC(=CNn2c(C3CCCCC3)n[nH]c2=S)C=C(OC)C1=O	13122887	CBBUVURDJBSLEX-UHFFFAOYSA-N	362.455	3.059	30	3	FGEF	
COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(C#N)cc2)cc1OC	203681204	FKJREMUNFWESCL-ZWKOTPCHSA-N	351.402	3.150	30	1	FGEF	
Cc1cc(C)cc(NC(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)c1	1857584134	RJLPOQHLZYYJSS-BQYQJAHWSA-N	355.394	3.075	30	1	FGEF	
COc1ccc(-n2cc([C@H]3CC4=C(O3)C(=O)c3ccccc3C4=O)nn2)cc1	1857651675	CYXYZJNXQSXVLG-GOSISDBHSA-N	373.368	3.071	30	1	FGEF	
N#Cc1cccc(-c2nc(N)c3cc(CN4CCSCC4)sc3n2)c1	118596109	YCHMESNXFSLLRN-UHFFFAOYSA-N	367.503	3.361	30	1	FGEF	
CCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1O	2356602572	FAHBANVBZSJAMI-IHPCNDPISA-N	354.487	3.460	30	1	FGEF	
COc1c(O)c2c3c(c1O)C(=O)[C@@H]1C(=C3C(C)=CC2=O)O[C@@H](C)C1(C)C	2356644222	XIMAORIDJQINRT-RMLUDKJBSA-N	356.374	3.218	30	1	FGEF	
O=C1C(Nc2ccc(OC(F)(F)F)cc2)=C(Cl)C(=O)c2[nH]cnc21	40829241	RXVBQYOGWHKIGW-UHFFFAOYSA-N	357.675	3.250	30	1	FGEF	
N#Cc1ccc(N[C@H]2C[C@H](Oc3ncccc3C3CCOCC3)C2)nc1	144585283	ORIYYUBRDLBJSH-CALCHBBNSA-N	350.422	3.264	30	1	FGEF	
C[C@H](N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887229	GIKXUORLKFKIRO-LBPRGKRZSA-N	362.260	3.119	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn(C)c1C(=O)O	587914308	ANLKWCLYHZRVFU-UHFFFAOYSA-N	358.703	3.199	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2ncnn12	587891206	SOBIXPMHJIRQAL-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)C1CCCCC1)C(F)(F)F	28953073	GENUHJJGYBFIMK-OAHLLOKOSA-N	369.387	3.090	30	1	FGEF	
N#Cc1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1	58547999	HXYGELZVZAPWID-UHFFFAOYSA-N	356.433	3.168	30	1	FGEF	
COc1c(C)ccc2cc3c(c(O)c12)C(=O)C1=C(C[C@](C)(O)CC1)C3=O	13368550	SFUVDNXWSROALM-OAQYLSRUSA-N	352.386	3.473	30	1	FGEF	biogenic
COc1ccc(C#Cc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)cc1	95561087	RTQJZMWQIDJSQI-UHFFFAOYSA-N	362.473	3.261	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H]1CO	95664806	BSUDBHASFVKNIG-AABGKKOBSA-N	353.466	3.416	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1C(C)=O)OCC(=O)N2	587907395	LFOHBHMHPHIPTO-UHFFFAOYSA-N	355.777	3.282	30	1	FGEF	
C#CCN1CCC2(CC1)N[C@@H](C)Cc1ccc(F)c(Br)c12	587765044	BHPUOWSSLJBHMP-LBPRGKRZSA-N	351.263	3.047	30	1	FGEF	
Cc1c(-c2ccccc2)c(C#N)c2nnn(-c3cccc(Cl)c3)c(=O)n12	1657797	PJFYWHDAEKVMST-UHFFFAOYSA-N	361.792	3.381	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H]3O[C@@](C)([C@@H]3OC(=O)[C@@H](C)CC)[C@]12C	2356374317	SRAJYCWZFVTAFV-AVMMWHESSA-N	360.450	3.330	30	1	FGEF	
Nc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cn1	28701827	BSZZTCBCDSTIJT-CQSZACIVSA-N	373.457	3.444	30	1	FGEF	
C=CC[C@]12C[C@@H](OC)C(=O)C=C1O[C@@H](Cc1ccc3c(c1)OCO3)[C@H]2C	238756907	UECRXYJPHAONDL-AWSUFOADSA-N	356.418	3.427	30	1	FGEF	
CN1CCN(c2ccc(-c3cncc(-c4ccc(C#N)cc4)n3)cc2)CC1	299830920	YWPJAESKSOXRRM-UHFFFAOYSA-N	355.445	3.434	30	1	FGEF	
N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(C(F)(F)F)cc1	299832310	UOIFXWUYAWJPJP-ORQFMDKSSA-N	365.399	3.258	30	1	FGEF	
N#C[C@@H]1CCCN1C(=O)CNC1CCC(Oc2ccc(Cl)cc2)CC1	13523001	VJFNGIWWGJYYIT-PQUAAJSLSA-N	361.873	3.134	30	1	FGEF	
CCOC(=O)c1cccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)c1	205737158	XJORIMRICADHOZ-PXLXIMEGSA-N	368.393	3.323	30	1	FGEF	
CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1C	2356554359	VQMQSHWECMHQGS-FIAUESIKSA-N	364.482	3.258	30	1	FGEF	
COc1cc(CCC(=O)C=CCCc2ccc(O)c(OCO)c2)ccc1O	2356705220	AUGKANJFPPWKKU-UHFFFAOYSA-N	372.417	3.126	30	1	FGEF	
C=C(C)[C@H](OC(=O)CC(C)C)[C@H](O)c1c(OC)ccc2ccc(=O)oc12	14611070	WQQMKMAPSKCSDK-MOPGFXCFSA-N	360.406	3.369	30	1	FGEF	biogenic
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(O)cc2)C1=O	138235691	ZMZGEDZAHRNXCD-UHFFFAOYSA-N	358.415	3.042	30	1	FGEF	
COC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)[C@@H]3C[C@]2(O)O4)C1=O	44387394	DUWHKUPNNGPNFK-ZEWGMFERSA-N	360.450	3.069	30	1	FGEF	in-vitro
N#Cc1ccc(C(=O)C[C@]2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1	221946087	JWUJKDBUINGJME-QGZVFWFLSA-N	361.184	3.278	30	1	FGEF	
Cc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(Cc3ccccn3)c2=O)c1	96915394	OYOBPDZOJDFPFT-UHFFFAOYSA-N	362.393	3.060	30	1	FGEF	
C#C[C@@]1(C(OCC)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21	587797305	WHCSRILLAMEOSL-APPDUMDISA-N	370.262	3.350	30	1	FGEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)c(O)c1)CO2	1772590080	LQFHQGXQYLMRGX-VIZOYTHASA-N	369.417	3.130	30	1	FGEF	
C[C@@]1(OC(=O)c2ccco2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O	13815652	JZMJEOOTUCBTHD-LJQANCHMSA-N	368.366	3.290	30	3	FGEF	
O=C1Nc2ccc(Cl)cc2/C1=N/N1C(=O)CS[C@@H]1c1ccccc1	103219549	KBAYSSLJHAJLMC-QGZVFWFLSA-N	357.822	3.270	30	1	FGEF	
N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12	52617467	STIRDGXSGQTCAJ-UHFFFAOYSA-N	351.841	3.182	30	1	FGEF	
C[C@](O)(CCO)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C	2356542709	BPJRZPAHXODCEI-QRFZJHHLSA-N	374.521	3.159	30	1	FGEF	
CC1=CC(=O)[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@]12CC[C@@](C)(CC(=O)O)O2	38962635	YKJKZQHYTCDZKN-VYJAJWGXSA-N	350.455	3.103	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2C2=CCCCC2)[C@@H]1CO	95871977	SRUURPAUCPLPPL-HSALFYBXSA-N	353.466	3.416	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(Br)cc3[nH]2)C1=O	587038296	GOBCTAADCFBDFP-LLVKDONJSA-N	366.240	3.118	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)cs1	587897777	UERCJOLANWHDLP-UHFFFAOYSA-N	354.258	3.258	30	1	FGEF	
C#CCN1CCC2(CC1)N[C@H](C)Cc1cc(Br)c(F)cc12	587769331	OXGQRUHNCLILNN-GFCCVEGCSA-N	351.263	3.047	30	1	FGEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387613	VJKFKHNCRRYFAK-HRAATJIYSA-N	364.401	3.141	30	1	FGEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)NCCc2ccc(F)c(C)c21	962092901	OCIUKIPVUHBNIJ-DYESRHJHSA-N	352.409	3.346	30	1	FGEF	
N#CC[C@@]1(c2ccccc2Br)NCCc2nc3ccccn3c21	962992835	ZDQXYDZYVYDJHA-SFHVURJKSA-N	367.250	3.400	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H](O)CC/C(C)=C/C/C=C(/C)[C@@H](O)C1	169361583	NULPWFRFJXKLME-MRESXXFHSA-N	366.498	3.051	30	1	FGEF	
O=C(/C=C/c1ccc(CNC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)cc1)NO	103130119	SYOOHEUCTWIHTN-DNSVGDBWSA-N	372.440	3.130	30	1	FGEF	
CC=C[C@H](C[C@H]1C(=O)C=C[C@]1(O)CCCCCCCC(=O)O)OC(C)=O	2356860329	UDYISUDUTWQUBB-FUHIMQAGSA-N	366.454	3.186	30	1	FGEF	
C[C@]1(C(=O)Nc2cccc(C#N)c2)CCN1C(=O)C1(c2ccccc2)CC1	61896366	JJXCBBAVGPCJKW-OAQYLSRUSA-N	359.429	3.220	30	3	FGEF	
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc(O)c3c1C(=O)C=CC3=O)=CC2=O	70454227	VAXTVWFPVRQSJK-UHFFFAOYSA-N	374.348	3.112	30	1	FGEF	biogenic,in-vitro
COc1ccc(Oc2ncccc2/C(=N/O)NCc2ccncc2)cc1	72180095	QTHRXDOMIRQVHC-UHFFFAOYSA-N	350.378	3.203	30	1	FGEF	
CC1=CC(=O)c2c(ccc(C3=C(C)C(=O)c4cccc(O)c4C3=O)c2O)C1=O	44417732	ITGPISXKMZIRAV-UHFFFAOYSA-N	374.348	3.276	30	1	FGEF	biogenic,in-vitro
CCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95588825	SCGDDNNBHPWGBT-DEOSSOPVSA-N	350.436	3.296	30	1	FGEF	
N#Cc1cc2nc(CSc3cccc[n+]3[O-])[nH]c2cc1C(F)(F)F	586970048	TTXIEPTXBAQGCS-UHFFFAOYSA-N	350.325	3.379	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc([N+](=O)[O-])c(=O)c2c1	587909507	YDRSVQQJMGXKJY-UHFFFAOYSA-N	354.749	3.498	30	1	FGEF	
Cc1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1C#N	587187219	FIHCMCWQQSCFKE-UHFFFAOYSA-N	356.389	3.469	30	1	FGEF	
N#Cc1cccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c12	587260360	WDIVJQIWWNSNAP-INIZCTEOSA-N	363.421	3.141	30	1	FGEF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587114264	RMYDFAODSSDWET-VIFPVBQESA-N	356.311	3.461	30	1	FGEF	
C=CC[C@H](C(C)=O)[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962704962	ISFIRMFJAWEYTI-PVUWLOKVSA-N	373.346	3.440	30	1	FGEF	
Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1	13438674	MFGYZKGJWDJWAA-UHFFFAOYSA-N	365.868	3.490	30	1	FGEF	
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@@](O)(CC(C)=CC(=O)C1)O[C@@H]4OC	2356331312	WHHRTYNDXASKPJ-OBACMBBPSA-N	362.466	3.267	30	1	FGEF	
NC(=O)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(N)=O)cc3)C2=O)cc1	100842207	CCHVTCNDBANKCU-AXPXABNXSA-N	374.440	3.495	30	1	FGEF	
COC(=O)C1=CC[C@H](O)[C@@H]2[C@]1(C)CC[C@H](C=O)[C@]2(C)CCc1ccoc1	2356455580	YZNPCSMMMSRMAJ-NRJJLHBYSA-N	360.450	3.314	30	1	FGEF	
C[C@H]1C=C[C@H]2CCC[C@@H](C)[C@H]2[C@]1(C)c1cc(O)c(C=NCCO)c(=O)o1	2356563634	LBJPAVGFGJSREW-NHLJOPERSA-N	359.466	3.273	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@@]2(C)O[C@H]2C1	2356628525	WRQBJZIBMWWKAO-NLPMXTIOSA-N	352.471	3.203	30	1	FGEF	
CC(C)(C)O/C(O)=N/S(=O)(=O)c1cnccc1N[C@@H]1C[C@H]2CC[C@@H]1C2	71315998	JUQIWAFSXRWLSO-OUCADQQQSA-N	367.471	3.100	30	1	FGEF	
Cc1oc(CN)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880496	OGEIFEJGWIMMFU-UHFFFAOYSA-N	351.233	3.064	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2nccn2C)N1	587757364	UYYXGJFCGPHUJR-HWPZZCPQSA-N	363.234	3.013	30	1	FGEF	
COc1ccc(S(=O)(=O)Cc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1	586920502	LSYJHGQFKHRVGU-UHFFFAOYSA-N	361.810	3.070	30	1	FGEF	
N/C(=N\O)c1ccc(-c2ccc(C3=CC[C@@](O)(CC(=O)O)CC3)cc2)cc1	13739731	GNZRZHWYSIAHCP-NRFANRHFSA-N	366.417	3.221	30	1	FGEF	
CC1=NC(c2ccccc2)=C(C(=O)O)[C@@H](C#Cc2ccccc2)[C@H]1C(=O)O	169717522	MILQXVOBEGFXFH-ROUUACIJSA-N	359.381	3.326	30	1	FGEF	
C=C1CC[C@@H](O)C(=C)CC[C@H](C(C)C)C=CC[C@](C)(O)C[C@H](O)[C@H]1O	2356418039	VWTJAPTYTKEMSK-MJCUULBUSA-N	352.515	3.115	30	1	FGEF	
ONC(=S)N/N=C(\c1ccccc1)c1ccc(Br)cc1	28703128	CRWMOQNCUPYLTH-DTQAZKPQSA-N	350.241	3.055	30	1	FGEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)/C(O)=C\O	118913121	WZTZVUUYKIOIRV-CJPMWXRUSA-N	358.434	3.162	30	1	FGEF	in-vitro
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CCOC(C)=O	2356613650	SXCPIOVGCCQDRJ-MOPGFXCFSA-N	374.389	3.026	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H](O)C1	38963945	MNRPADZXFBZZNX-PNYIKSMMSA-N	372.417	3.077	30	1	FGEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H]3O[C@@](C)([C@@H]3OC(=O)[C@H](C)CC)[C@@]12C	2356374320	SRAJYCWZFVTAFV-JUBAUWHZSA-N	360.450	3.330	30	1	FGEF	
C#C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@@]4(C)C(=O)CC[C@H]4[C@@H]3C3(C[C@H]2C1)OCCO3	2356493262	MQTQESZYELRKMR-XQZOPLABSA-N	372.505	3.316	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N[C@H](C)C3CC3)n2)cc1	113414201	OSAOFYTXUBSHEH-JKSUJKDBSA-N	362.477	3.154	30	1	FGEF	
COc1ccc2nc(COc3ccc(C[C@H](S)C(=O)O)cc3)n(C)c2c1	215544101	LHOKNZIAHNCXDL-KRWDZBQOSA-N	372.446	3.086	30	1	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)[C@H](OC=O)CC[C@]23C)C1=O	238757072	GRZJEHJITXYRJY-ZSDSOXJFSA-N	356.418	3.377	30	1	FGEF	
CCCCc1cc(=O)n2[nH]c(=NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1	473248267	MRXJYWNXFPIXSE-UHFFFAOYSA-N	373.819	3.063	30	1	FGEF	in-vitro
O=C(N=C1CCN(c2ccc(Cl)c(Cl)c2)N1)c1cccnc1F	1857585097	KVRQXSOICNUXSD-UHFFFAOYSA-N	353.184	3.481	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)c1ccoc1)CC(C)=CCC[C@@]1(C)O[C@@H]21	2356297566	WHPSRZJBRNMPGG-QOSLBHJFSA-N	358.390	3.191	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)[C@H](CO)N(C)C1=O	2356773398	YHKYFYCSTJGMID-AUJKITSTSA-N	373.493	3.021	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2ccc(F)cc2)C1	95596280	VNAPVNJMBHVQTQ-SDCZFJSOSA-N	369.440	3.213	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CC[C@@H](C(=O)O)C2=O)c1	587905153	NBSKSESPLCHATD-QGZVFWFLSA-N	369.804	3.186	30	1	FGEF	
COC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)c2cccnc2c1O	587910429	AJSMTDCSRGHYNI-UHFFFAOYSA-N	368.776	3.184	30	1	FGEF	
C=C(CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OCC	587875576	XXYLYFAJYPIVPZ-UHFFFAOYSA-N	354.233	3.165	30	1	FGEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1	676058	YJNYTLPDIHRBQK-XIGQLOAZSA-N	358.350	3.282	30	1	FGEF	
O=C1C=C(/C=C/c2ccc(O)cc2)N(CCO)[C@@H](c2ccc(O)cc2)C1	1772640395	VXFAYZSXQICHCF-KRJXNDHMSA-N	351.402	3.003	30	1	FGEF	
CC(=O)Cn1cc(/C=C(/C(C)=O)n2cc([N+](=O)[O-])nc2C)c2ccccc21	1857538944	HQZIOZIHTIZBIL-LSCVHKIXSA-N	366.377	3.231	30	1	FGEF	
CC(C)COc1cccc(O)c1-c1cc([C@@H]2CCCNC2)c(C#N)c(N)n1	28363794	HCZMHLCSAHGURN-CQSZACIVSA-N	366.465	3.410	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@]2(C)CCCC(C)(C)[C@H]2[C@H]1O	2356698536	AFDRTBLITUTAGE-PXCRPINLSA-N	362.466	3.125	30	1	FGEF	
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C	96273295	GDSQVLMYYCNAGP-UHFFFAOYSA-N	361.409	3.186	30	1	FGEF	in-vitro
CS(=O)(=O)c1ccc(-c2ccc3c(N4CCC4)c(C#N)cnc3c2)cc1	95601105	LWWUWOBXMWNAFL-UHFFFAOYSA-N	363.442	3.387	30	1	FGEF	
N#Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587893967	MFFBXCLTWOBCIO-UHFFFAOYSA-N	362.191	3.110	30	1	FGEF	
CCOC(=O)[C@H](O)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1	587904784	XCSXRQBMOPGGJB-GOSISDBHSA-N	358.821	3.215	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(Cl)n1	587890092	OYZBFGWSOAGGBX-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1[N+](=O)[O-]	587889460	LKMVZUANLSLBRA-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
O=C[C@H](Cc1ccccc1)NC(=O)N(Cc1ccccc1)N1CCCCC1	103261731	MRMKVDUSMPKGAX-NRFANRHFSA-N	365.477	3.409	30	1	FGEF	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccco2)/C1=C(/O)c1ccc(F)cc1	103805742	JKDSNVJMEZOIEE-GDEXFOPMSA-N	371.364	3.019	30	3	FGEF	
C=C(C)[C@H](C)[C@@H]1C=CCC[C@@H]2O[C@@H]2[C@H]2CC(=C)[C@H](C)[C@@](O)(CC(=O)O1)O2	2356798982	TVKUHAFKZHVVBS-QMFSJDNRSA-N	362.466	3.288	30	1	FGEF	
C/N=C1\Nc2cc(-c3cccc(CCC(=O)O)c3)sc2N2[C@@H](C)C=N[C@@H]12	72120103	NVXVJBWWBWRUQP-BBATYDOGSA-N	368.462	3.492	30	1	FGEF	
N#Cc1ccccc1[C@@]1(C2CC2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963240300	ZAWVIZUYHPGPJU-FYYLOGMGSA-N	369.424	3.359	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)C[C@@H](O)C(C)(C)O2	2356415287	GUQGMEWOCKDLDE-GOSISDBHSA-N	370.401	3.077	30	1	FGEF	
C=CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)O	8672424	CWROXKCEDFUMML-UHFFFAOYSA-N	352.799	3.234	30	3	FGEF	
C/C(CC(=O)Nc1nnc(-c2ccc(N)cc2)s1)=N\c1ccccn1	103193926	YXCROVCEVYYEJB-RGVLZGJSSA-N	352.423	3.304	30	1	FGEF	
CNC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1	36184979	ZUXJNGHRDCXWNM-ZDUSSCGKSA-N	359.451	3.392	30	1	FGEF	
CCCCNCc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12	43132305	GSOPYFSVWKZUOM-MDZDMXLPSA-N	364.449	3.410	30	1	FGEF	
COC(=O)/C=C(/C)CC[C@@H]1[C@@](O)(C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C	238773655	JAORBPJWIWGMKD-PXHKSZEVSA-N	366.498	3.029	30	1	FGEF	
COc1cc(/C=C\C(O)=C\C(=O)C[C@H](O)c2ccc(O)cc2)ccc1O	238785919	VWXOCQKDEKTFRM-GTZSMADHSA-N	356.374	3.254	30	1	FGEF	
C=CCOC(=O)C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587803503	WUXJTXBHNNMIRQ-MGPLVRAMSA-N	356.235	3.457	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(OC)c(Br)n1	587910755	QWGJHCZVZGDGFN-UHFFFAOYSA-N	353.603	3.310	30	1	FGEF	
C=CC[C@@]1(OC)C=C2C(=C(OC)C1=O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C	15043987	UYSCLBYXRATPGF-ODLKPZKQSA-N	370.401	3.451	30	1	FGEF	biogenic,in-vitro
COc1cc(C(=O)/C(C#N)=N/Nc2ccc(F)cc2)cc(OC)c1OC	1857773602	VOZRBDKTGWZYMT-HYARGMPZSA-N	357.341	3.026	30	1	FGEF	
C[C@H](CS)C(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1	28754944	PQBMLKMRCJUPJU-CQSZACIVSA-N	359.447	3.249	30	1	FGEF	
C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	3814192	AQSAVWDCKRXSBP-OLMNPRSZSA-N	357.475	3.148	30	1	FGEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@](C)=O)[C@@H]2C	2356637076	GJJOCUQOAXECJY-COIUPSIBSA-N	350.480	3.462	30	1	FGEF	
CC[C@@H](C)C=CC=C(C)C(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356719507	ADNIFNLUSXUEGM-CXAGYDPISA-N	355.434	3.363	30	1	FGEF	
COC(=O)C1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@@]2(C)O[C@@H]2CC1	2356793704	HLVUVTAOFLKLBL-RMVXJAJNSA-N	366.498	3.292	30	1	FGEF	
C=CCn1c(SCC(=O)[C@@H](C#N)C(C)=N)nc2sc(CC)cc2c1=O	36380003	CDNDGZCNMXYAIN-ZDUSSCGKSA-N	374.491	3.047	30	1	FGEF	
C=C1c2ccc3c(c2C[C@]12c1cc(O)c(OC)cc1CCN2C)OCO3	14616088	JOCZITYCUXJNFR-OAQYLSRUSA-N	351.402	3.082	30	1	FGEF	biogenic
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccnc1	473201077	UJLBPBQYPLYQHT-UHFFFAOYSA-N	370.365	3.080	30	1	FGEF	
C[C@]1(O)[C@H](n2ccccc2=O)c2cc(C#N)ccc2OC12CCCCC2	13825235	ZDJQAUQYHGAKAM-UXHICEINSA-N	350.418	3.156	30	1	FGEF	
Cc1c(C#N)c2nnn(-c3ccc(Cl)cc3)c(=O)n2c1-c1ccccc1	1657792	LJNNEPUVGQASMG-UHFFFAOYSA-N	361.792	3.381	30	1	FGEF	
CCCCN(Cc1ccccc1)C(=O)[C@@H](NC[C@@H](N)CS)[C@H](C)CC	27315893	KNCNFHQKPFDTRS-QRQLOZEOSA-N	365.587	3.077	30	1	FGEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNC2CC2)no1)NO	28701850	QJFOXZKOYGQQLX-CQSZACIVSA-N	350.463	3.051	30	1	FGEF	
C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)OC)cc2)CC1	28761532	RIWKHOKEBHPMFV-NRFANRHFSA-N	350.462	3.366	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1C=C2[C@](C)(O)[C@@H](OC(=O)C(C)=CC)CC[C@@]2(C)CC1	2356627171	ZCPRNEVHUGEDDK-WLKXKRCBSA-N	362.466	3.481	30	1	FGEF	
CC[C@H](C)[C@@H]1[C@](C)(O)C(=O)[C@@H]2C[C@](C)(O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)C=CO	2356759788	YRYPVWAJOMXOHH-OQCGIQJESA-N	366.498	3.043	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H]2c4ccc(O)cc4O[C@H]2O3)O1	238736666	SNZADWQDGYHTOB-APXLUKDGSA-N	352.342	3.055	30	1	FGEF	
Cc1c(O)c(C)c2oc(=O)c(C3=CC(=O)C[C@@H](C)O3)cc2c1[C@@H](C)[C@H](C)O	14594758	URRJLJGDNIKNRP-NRUUGDAUSA-N	372.417	3.319	30	1	FGEF	
CO/N=C/c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1	3618047	OHEREOIAWFTVFU-RCCKNPSSSA-N	354.454	3.451	30	1	FGEF	
CC/C(C)=N\N=C\c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12	73332606	XYFHRLDFNOKNQV-PXQYURKDSA-N	353.426	3.186	30	1	FGEF	
COCCCOc1cccc([C@H]2NC(=O)NC3=C2C(=O)c2ccccc23)c1	73158707	HNEVLTMGONUBIF-GOSISDBHSA-N	364.401	3.063	30	1	FGEF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(C#N)cc4[nH]3)cc12	587036950	BSCGEAKLBWVPCY-JTQLQIEISA-N	364.434	3.182	30	1	FGEF	
COc1cc2ncc(-c3cccc(C#N)c3)n2cc1S(=O)(=O)C(C)(C)C	1857645406	GMMOGDRGEDZIKF-UHFFFAOYSA-N	369.446	3.454	30	1	FGEF	
CCC(C)=CC(=O)O[C@H]1[C@H]2CC(=O)C[C@@H](C)[C@@]2(C)C[C@@H]([C@]2(C)CO2)[C@H]1O	2356375236	WQPOYRBZCATNLX-XTWPYKAPSA-N	364.482	3.046	30	1	FGEF	
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1	38147636	MRMGHZXOIGVEQW-ATJXCDBQSA-N	352.482	3.261	30	1	FGEF	
CC(C)Cn1cnc2c(NCCCCCCC(=O)NO)nc(Cl)nc21	653698593	DKTBWAHIHHWHDN-UHFFFAOYSA-N	368.869	3.004	30	1	FGEF	
N#Cc1cc(O)cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1	587191918	UGNNKTTYAVNMBM-UHFFFAOYSA-N	367.308	3.101	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1cccc(Br)c1)[C@@H](C2)C3=O	587416450	BFXXSMIOYHPFQB-KSSFIOAISA-N	373.202	3.300	30	1	FGEF	
Cc1cncc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n12	587890919	YXRHVRSBDZFJFY-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
CCC(C)=CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356483633	RIPDZKCUAKRGFN-ADRVDLLCSA-N	358.434	3.298	30	1	FGEF	
C=C(C)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(=CC)COC(C)=O	2356496865	QDMKPJRHOAHMJH-MOPGFXCFSA-N	374.389	3.026	30	1	FGEF	
CC=CC(=O)C[C@@H]1C(=O)C=C[C@@]1(CCCCCCCC(=O)O)OC(C)=O	2356847494	OWTADLKGUKYLCP-YLJYHZDGSA-N	364.438	3.394	30	1	FGEF	
C=CCC1=C[C@@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(O)[C@@H](OC)C1	238734549	QUCQFLGBZXGZHJ-IQRXFYDRSA-N	374.433	3.118	30	1	FGEF	
CCCCCC(=O)/C=C/C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(=O)O	231931219	KMQGFEBCBYXSPZ-VXIFYCBPSA-N	350.455	3.337	30	1	FGEF	
O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2)Oc2cc(O)ccc21	299862239	MRYRTTVACQMTDJ-MOSHPQCFSA-N	351.402	3.483	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c(OC)cnn(C2CCCC2)c1=O	587912593	SODUNGLNCAKGNR-UHFFFAOYSA-N	358.825	3.429	30	1	FGEF	
COc1cnc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879418	PKSHCOOBAHRVJY-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1cccc2cc3c(nc12)[C@@](CC#N)(c1ccc([N+](=O)[O-])cc1)NCC3	963056725	LXWQXYHXHCUXBY-OAQYLSRUSA-N	374.400	3.455	30	1	FGEF	
CCN(C)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27438389	RCMKEEXQROBWJI-SMKPUJKUSA-N	358.526	3.380	30	1	FGEF	
C=C1CCC=C(C(=O)O)C[C@H](OC(C)=O)CC(C)(C)C[C@@H]1OC(C)=O	2356740891	SGONAANSTCICRU-IRXDYDNUSA-N	352.427	3.407	30	1	FGEF	
C=C1/C=C/[C@@H]([C@H](C)C(=C)C)OC(=O)C[C@]2(O)O[C@@H](CC(=C)[C@H]2C)[C@@H]2O[C@H]2C1	38699387	OHHBGABQODNLQQ-HREDAHEJSA-N	374.477	3.454	30	1	FGEF	
C=CCN1C(=O)/C(=C/c2ccc(OCCCN(C)C)cc2)SC1=S	84705318	XSXKOIMDNZRKRL-SSZFMOIBSA-N	362.520	3.404	30	1	FGEF	
Cc1oc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880443	LXALJMPKPPATCT-UHFFFAOYSA-N	366.200	3.303	30	1	FGEF	
N#CC[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587571237	PSNGDPPMAXGEBP-WIYYLYMNSA-N	365.385	3.433	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c[nH]nc12	587886841	QWKSWILAYKUWAO-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
N#Cc1cccc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879366	CBLVZMJWAQPEQW-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
N#Cc1cc(Br)c2nc(-c3ccc(NC(N)=O)cc3)[nH]c2c1	587243402	KFCXVYJPMUQYQE-UHFFFAOYSA-N	356.183	3.355	30	1	FGEF	
CCOC(=O)[C@@H](CCC#N)[C@@]1(C)NCCc2c(OC)ccc(Cl)c21	963270301	OKAOEEPFFJSDAX-FZKQIMNGSA-N	350.846	3.193	30	1	FGEF	
CCCCCCCCCCC[C@H](O)CC(=O)O[C@H](CO)COC(C)=O	2356407580	FLKBJGSHCRELEP-ZWKOTPCHSA-N	360.491	3.126	30	1	FGEF	
O=C(CCCCCCCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO	35050429	UIRNMMXBIYHTCQ-UHFFFAOYSA-N	361.467	3.375	30	1	FGEF	
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	169297361	WKKHOWMSVUDXPK-CBLXIBBKSA-N	365.861	3.369	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1OC(=O)/C(C)=C/C	169640272	ZQBFSKCNVUUQPQ-ILDUILLMSA-N	350.455	3.473	30	1	FGEF	
Cc1ccccc1CN1CCCC[C@@H](NC(=O)c2cccc(C#N)c2)C1=O	200051351	GIFKNRJVBXPZGC-HXUWFJFHSA-N	361.445	3.178	30	3	FGEF	
N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2CCOCC2)cn1	13643221	GELSSERXHLOALO-UHFFFAOYSA-N	373.800	3.203	30	1	FGEF	
COc1cc2c(cc1OC)C1=C(c3ccccc3Cl)C(=O)C(=O)N1CC2	27899106	ZOAHGJUULRNXGL-UHFFFAOYSA-N	369.804	3.193	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/[S@@](C)=O)[C@@H]2C	100775845	PUIKQNUXMJPABH-BWUAENTJSA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2[C@@H]1OC(=O)C(C)=CC	2356403993	ZQBFSKCNVUUQPQ-ZOTMLPGNSA-N	350.455	3.473	30	1	FGEF	
O=C(/C=C/c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1)NO	68204501	DRDNSCNWVXYPBE-AATRIKPKSA-N	368.477	3.428	30	1	FGEF	
Cc1ccc(/C(=N/O)NCC[C@H]2CCCN2C)c(OCc2ccccc2)n1	72184610	QXMJBNYLGDDMKH-GOSISDBHSA-N	368.481	3.179	30	1	FGEF	
CC(C)(C)CNCc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12	143129595	YJZCXXRMXYFWRV-BQYQJAHWSA-N	358.486	3.286	30	1	FGEF	
NCCOCCOc1cc(/C=C2\Cc3cc(Cl)ccc3C2=O)ccc1O	1857536300	AOKKKOKVJPIFEJ-OQLLNIDSSA-N	373.836	3.222	30	1	FGEF	
CC1=COC(=N)N[C@]1(C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F	1857762352	FCIHJZOGSZYLII-IBGZPJMESA-N	365.368	3.018	30	1	FGEF	
CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21	28820862	HNUBQVDSGLPJTB-UHFFFAOYSA-N	374.448	3.481	30	1	FGEF	
CC(C)NC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1C#N	95871919	CNGTXAYFWZTUCC-XUVXKRRUSA-N	367.424	3.263	30	1	FGEF	
C=CCOc1ccc(OCC=C)n1-c1c[nH]cc(Br)c1=O	587940001	GSHAWTMGURAXMV-UHFFFAOYSA-N	351.200	3.058	30	1	FGEF	
N#Cc1nc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2nc1C#N	587164083	WEBGJLVMCPTDKW-UHFFFAOYSA-N	368.331	3.133	30	1	FGEF	
Cc1ccc(OCC(COc2ccc(C)cc2)OS(C)(=O)=O)cc1	2178320305	ZQTIRKADJIOGKP-UHFFFAOYSA-N	350.436	3.106	30	1	FGEF	
O=C1C(=O)c2ccccc2C2=C1C[C@H](Cn1cc(C3CCCCC3)nn1)O2	1772622049	LJBKUXPERIFYEA-CQSZACIVSA-N	363.417	3.291	30	1	FGEF	
Cc1cccc(C)c1N/C(O)=C1\C(=O)c2sccc2N(C)S1(=O)=O	5752410	KNGUIBHGGFRMPC-NXVVXOECSA-N	364.448	3.166	30	1	FGEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](S)c1ccccc1)C(=O)O	13737339	PZZIXZZTBLTDAE-QGTPRVQTSA-N	357.475	3.496	30	1	FGEF	
C[C@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O	169075644	JMBODOHYRWZQEW-SFHVURJKSA-N	359.813	3.067	30	1	FGEF	
Cn1c(O)c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc21	2356823494	MUQLROYDNPMEMZ-UHFFFAOYSA-N	350.330	3.048	30	1	FGEF	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	33336196	ODQNSOIUALGMRI-INIZCTEOSA-N	371.776	3.003	30	1	FGEF	
COc1cc([C@@H](O)CC(=O)/C=C(O)/C=C/c2ccc(O)cc2)ccc1O	238756374	LCGIDMGXEYDCFN-KBFWCXIDSA-N	356.374	3.254	30	1	FGEF	
C/C=C\C1=CC2=C(CO1)C(=O)[C@@]1(C)OC(=O)[C@@H](C(=O)CCCCC)[C@H]1C2	14594770	XXKNHBAFFJINCK-MFUCAPQPSA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
C[C@@]1(Nc2ccc(C(=O)NO)cc2)CCN(c2ccc(Cl)cc2)C1=O	169075726	JMBODOHYRWZQEW-GOSISDBHSA-N	359.813	3.067	30	1	FGEF	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)c3ccccc3N)O[C@@H]1C2	1857542866	IOIZTRSQYINERB-NGMJRVLVSA-N	368.286	3.141	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27429353	RKHXSEWVQGJCRM-XMUBIYBFSA-N	358.526	3.426	30	1	FGEF	
COc1cc(C#Cc2ccc3cc(CCCO)oc(=O)c3c2)cc(OC)c1	36388907	LFNLHHDSPPMHLQ-UHFFFAOYSA-N	364.397	3.135	30	3	FGEF	
CN(C)c1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12	95603605	BILKHMZRPSZWEH-UHFFFAOYSA-N	351.431	3.243	30	1	FGEF	
Cc1nn(C)cc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N	587623322	QBOUWTVKWSGFKW-UHFFFAOYSA-N	355.199	3.387	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)oc1C(=O)O	587890783	VDAGMBGBSULHER-UHFFFAOYSA-N	366.200	3.303	30	1	FGEF	
CC[C@@H](/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO	14684219	RZNMCGWGYUMEOL-YXRVOMPESA-N	369.417	3.157	30	1	FGEF	
COC(=O)NC[C@@H](C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	169706483	UIRCVMOVJSDBQY-OAHLLOKOSA-N	365.433	3.267	30	1	FGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)C(=CC)COC(C)=O	2356496867	QDMKPJRHOAHMJH-RBUKOAKNSA-N	374.389	3.026	30	1	FGEF	
O=C1C=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21	71282404	RHXAVWAJROXTSF-UHFFFAOYSA-N	352.821	3.425	30	1	FGEF	
CC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]1CO	95898144	GQNJFXBZXQABNJ-VAMGGRTRSA-N	367.424	3.263	30	1	FGEF	
C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C(=O)C=[N+]=[N-]	95607309	WKVYZSVMKCPHFE-ZRQMNDAESA-N	370.493	3.365	30	1	FGEF	
N#Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N	587877881	VKTCWODKBBKKOJ-UHFFFAOYSA-N	368.223	3.447	30	1	FGEF	
CC1=CC(=O)[C@@]2(CO1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587354537	AVDLQKQMOUXIPA-UYAOXDASSA-N	354.333	3.132	30	1	FGEF	
COc1cc(C#N)ccc1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732287	ZBAMXIKPCQJMNG-RDJZCZTQSA-N	360.335	3.302	30	1	FGEF	
Cc1cc2ccc3c(c2c[n+]1[C@@H](CC(C)C)C(=O)O)O[C@@H](C(C)(C)O)C3	14636658	RLPGELUBFZFLAW-ZWKOTPCHSA-O	358.458	3.182	30	1	FGEF	
CC(C)NC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1O	169340772	IFPIZIDMYNTIBL-VAMGGRTRSA-N	371.477	3.155	30	3	FGEF	
N#Cc1csc(NC(=O)Cc2cccc3ncccc23)c1-c1ncn[nH]1	66078020	XCGZBGKVXSQTFT-UHFFFAOYSA-N	360.402	3.134	30	1	FGEF	
C=C(C)[C@@H]1CC[C@@]23O[C@H]2[C@@H](CC(C)=Cc2cc(C(=O)OC)c(o2)C1)OC3=O	2356789030	CULSAMYRMKSEKC-BQSVUJTJSA-N	372.417	3.451	30	1	FGEF	
C/C(=N\Nc1cc(CN2CCCC2)c(-c2ccc(Cl)cc2)nn1)C(=O)O	31905657	DWIGIFFDKZNJFF-UDWIEESQSA-N	373.844	3.265	30	1	FGEF	
C=CC[C@H]1CC=C(OC)[C@@]2(OC)[C@@H]1O[C@@H](c1ccc3c(c1)OCO3)[C@]2(C)O	238748335	JIZRZKFBXUNTLD-GTGJJJQLSA-N	374.433	3.118	30	1	FGEF	
C=C1c2cc(O)c(C)c(O)c2O[C@H](C(C)(C)O)C[C@H]1OC(=O)/C(C)=C\C	238773696	ANDTZZMWLINDGL-SELBCVKXSA-N	362.422	3.219	30	1	FGEF	
N#CC1(n2cc([C@@H](NC(=O)c3ccsc3)C3CCCCC3)nn2)CC1	95558201	INALDMSSMJKKKP-INIZCTEOSA-N	355.467	3.404	30	1	FGEF	
N#Cc1ccc2c(c1)CN(CCCNC(=O)c1cc3ccccc3[nH]1)CC2	473132758	WDAXQHWWTYTBQN-UHFFFAOYSA-N	358.445	3.218	30	1	FGEF	
COC(=O)c1cc(O)c2n[nH]c(C#Cc3cc(Cl)ccc3OC)c2c1	587913026	FMBOFHGSPHQZEV-UHFFFAOYSA-N	356.765	3.117	30	1	FGEF	
N#Cc1sc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587897426	CJWPRVVZLSQDST-UHFFFAOYSA-N	364.257	3.219	30	1	FGEF	
O=C1C(=O)c2ccccc2C2=C1C[C@@H](Cn1cc(C3CCCCC3)nn1)O2	1772622048	LJBKUXPERIFYEA-AWEZNQCLSA-N	363.417	3.291	30	1	FGEF	
N#Cc1ccc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)cc1	1857534777	JMRUJZPOXPKGLI-UHFFFAOYSA-N	360.402	3.065	30	1	FGEF	
CCCCCCCCNC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857750987	PKWOIKGEBUOZOX-LJQANCHMSA-N	366.456	3.394	30	1	FGEF	
Cc1cc(=O)c(O)c([C@@H](O)c2ccc(C#Cc3ccc(F)cc3)cc2)o1	1857764856	WHJYRPNUVQWOIG-IBGZPJMESA-N	350.345	3.274	30	1	FGEF	
COc1ccc2oc(N3CCN(c4ccccc4)C[C@@H]3C#N)cc(=O)c2c1	103072567	OLCKNUQHJOQQCY-INIZCTEOSA-N	361.401	3.020	30	1	FGEF	
COC(=O)C1=CC[C@H](O)[C@@H]2[C@]1(C)CC[C@H](C=O)[C@@]2(C)CCc1ccoc1	2356455578	YZNPCSMMMSRMAJ-LFERKSGWSA-N	360.450	3.314	30	1	FGEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@](C=O)(CC(=O)c2ccoc2)[C@H]1C	2356570593	PAKQVNKBWMVVTD-SJLBHJPWSA-N	374.433	3.193	30	1	FGEF	
C=CC[C@]12C=C(OC)C(=O)[C@H]([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@H]2O	38543458	WHHWCIFCUMPODM-CTODKZQXSA-N	358.434	3.090	30	1	FGEF	
CS(=O)(=O)c1ccc2[nH]c(Cc3ccc(F)cc3)c(CCC=O)c2c1	587650194	GYRRYJZESCVPPO-UHFFFAOYSA-N	359.422	3.433	30	1	FGEF	
COc1ccc([C@@]2([C@@H](F)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587423880	VZHMIHXFWBOANW-OXFYSEKESA-N	353.349	3.208	30	1	FGEF	
N#C[C@@H]1CC[C@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963192890	PNIGKUPZBSERGF-OTDPEBBPSA-N	358.747	3.477	30	1	FGEF	
CCCCCCCCCC(=O)Nc1ccc(C(=O)[PH](O)(O)O)cc1	169725021	JEGCRSKCSLNQAO-UHFFFAOYSA-N	357.387	3.378	30	1	FGEF	
CC1=CCc2c(cc(O)c(C(=O)C=Cc3ccc(O)c(O)c3)c2O)OC1	2356431264	JNDKJNCDJCKGNJ-UHFFFAOYSA-N	354.358	3.286	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(\C)C[C@H](OC(=O)/C=C(\C)CC)[C@@H]12	102933726	ILNNCSSDKBHGFO-AEANFRIGSA-N	374.433	3.494	30	1	FGEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(Br)cc1	2356474662	BBEXUNRGQJNLIM-WWGRRREGSA-N	364.287	3.467	30	1	FGEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N/N=C\c3ccccc3)cc21	33919572	QKQWGPDOUYDQFD-FBHDLOMBSA-N	353.353	3.305	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12	14819396	IMRKJXQBGHPNGG-AWEZNQCLSA-N	354.358	3.056	30	1	FGEF	biogenic
CSc1ccccc1C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064549	CLCJCUIECDUVNA-INIZCTEOSA-N	359.495	3.117	30	1	FGEF	
C#CCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)[C@@H]31	95553069	AHXHNAIJGWDRMO-OAQYLSRUSA-N	357.413	3.327	30	1	FGEF	
CS(=O)(=O)c1ccc(-c2ccc3c(-n4ccnc4)c(C#N)cnc3c2)cc1	95603209	QPLVDTOZGCQPEP-UHFFFAOYSA-N	374.425	3.363	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)([C@@H]2CCOC2)N1	587730614	GMDXCRDMCOSQDN-SIVJFFJCSA-N	353.235	3.268	30	1	FGEF	
CCOC(=O)[C@@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCC	169687139	RZMRBJVNWDYDBB-WMZOPIPTSA-N	357.406	3.363	30	1	FGEF	
O=C(/C=C/c1ccc2c(c1)OCO2)CC(=O)C(=O)c1c[nH]c2ccccc12	102941144	MRVHNVMGOGAEOT-FNORWQNLSA-N	361.353	3.321	30	1	FGEF	
COC(=O)C1=CCCC(C)=C[C@@H]2OCC(CO)=C2CC[C@@]2(C)O[C@H]2CC1	2356799645	UQVDHAYFSFQFLQ-IRFCIJBXSA-N	362.466	3.232	30	1	FGEF	
O=C(NO)c1ccc(-c2ccc(CNCCc3ccccc3F)cn2)s1	40575297	ZWMIYEOICKKXND-UHFFFAOYSA-N	371.437	3.401	30	1	FGEF	
CCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1	43562130	MJDHSZLHTYMUAD-MRXNPFEDSA-N	356.403	3.033	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1Cc1noc(CN)n1	587901746	QBMHAFOHZQJVEY-UHFFFAOYSA-N	353.809	3.181	30	1	FGEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1	587229630	JJEYFNMKGDHBKT-UHFFFAOYSA-N	371.360	3.412	30	1	FGEF	
N#CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587336842	AHRZDKLYTWHKMD-IBGZPJMESA-N	366.392	3.248	30	1	FGEF	
Cc1ccc([C@@]2(CC(C#N)C#N)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1	962898971	GKNRXQZKBQOFOS-PZJWPPBQSA-N	363.392	3.030	30	1	FGEF	
Cc1c(C(=O)/C=C/c2cccc3ccccc23)[n+]([O-])c2ccccc2[n+]1[O-]	5810832	CFUUXNKDUDKBRO-BUHFOSPRSA-N	356.381	3.464	30	1	FGEF	
N#Cc1c(O)nc(=O)[nH]c1/C=C/c1ccccc1-c1cc(F)c(O)c(F)c1	1857549344	OBDSAIZQAUKCOI-AATRIKPKSA-N	367.311	3.168	30	1	FGEF	
CC(C)COc1ncccc1/C(=N/O)N[C@@H]1CCN(Cc2ccccc2)C1	72184062	VCEIIMQVJUOASY-GOSISDBHSA-N	368.481	3.116	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCC1	95667733	DQDHGWGMBISUHJ-QHAWAJNXSA-N	364.420	3.472	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C\C1=C(C/C=C/CCCC(=O)O)C(=O)CC1	238778748	PPYRMVKHPFIXEU-WSKYONGQSA-N	350.455	3.315	30	1	FGEF	
CCn1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)/C=C\N(C)C)n1	587907516	OTXYCCNCXRDXHC-KHPPLWFESA-N	357.841	3.223	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(OC)c(OC)c1)[C@@H](C2)C3=O	587430185	ZENRLGWHKLLVRM-BTYIYWSLSA-N	365.385	3.269	30	1	FGEF	
CCCCCCCC(=O)NCCCc1nc2c(C(=O)OC)ccnc2[nH]1	587228248	KUCSBAPROZXMIE-UHFFFAOYSA-N	360.458	3.154	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(Cl)c(Cl)nc3[nH]2)C1=O	587039947	YGKPXPHCERDBBK-MRVPVSSYSA-N	357.222	3.057	30	1	FGEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cn(CC(=O)O)cn1	963194212	SUTFZBMLVPVUDG-UNMCSNQZSA-N	372.428	3.180	30	1	FGEF	
Cc1cccnc1/N=C(\O)Cn1cnc2sc3c(c2c1=O)CCCC3	3015122	VQMIUVLUOMGHHL-UHFFFAOYSA-N	354.435	3.328	30	1	FGEF	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)N2	2356715229	RNSOUHHDODDYEH-ZBQZNYHESA-N	369.509	3.491	30	1	FGEF	
COc1cncc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895576	HYGNUSFDLGFZGY-UHFFFAOYSA-N	367.207	3.247	30	1	FGEF	
N#Cc1cc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2cc1C#N	586998161	YMEQRIOTQWNTDA-OAHLLOKOSA-N	353.179	3.150	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(CO)c1	587875039	NHHTWFPBGKICLW-UHFFFAOYSA-N	362.256	3.391	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O	14584767	OOIYDCZXWGFDDL-MEZHNXMLSA-N	360.494	3.175	30	1	FGEF	endogenous,in-man
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)NC(C)C)cc2)cc1	169706284	GXYOWODWCJLJAB-QGZVFWFLSA-N	362.473	3.292	30	1	FGEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)N[C@H]4CCOC4)ccc3c2)cc1	584630225	SQYMCTJPGTZYIX-INIZCTEOSA-N	359.385	3.417	30	1	FGEF	
CCCCCCCCCCNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	72139482	XPJDXIIQLKGNBO-UHFFFAOYSA-N	373.497	3.337	30	3	FGEF	
CC1=C(c2c(O)c3c(C)cccc3oc2=O)C(=O)c2c(O)cccc2C1=O	13382872	WSGCGASSDMLJCX-UHFFFAOYSA-N	362.337	3.365	30	1	FGEF	biogenic
N#Cc1c(NN)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1	49808591	PFFJNZHLULNGDA-UHFFFAOYSA-N	373.445	3.469	30	1	FGEF	
CC(=O)NC1=CC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2C1=O	95604447	VQMFXWYFTIVQFI-UHFFFAOYSA-N	360.291	3.166	30	1	FGEF	
C[C@@H]1C[C@@H](C)CN(C[C@@H](O)CO/N=C(\Cl)c2nc3ccccc3o2)C1	169298761	RAYBYLNFQKRJTQ-CBLXIBBKSA-N	365.861	3.084	30	1	FGEF	
CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@H]1C(=O)N(C)c2ccccc21	169724601	QUAAXYDVNQAJBV-WKVCWDCFSA-N	357.498	3.394	30	1	FGEF	
N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5cocn5)C[C@@H]3N4)cc2)c1	100106197	VUSRCQTTXZVLHF-ZBYYUNFXSA-N	356.429	3.153	30	1	FGEF	
C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@](O)(CO)C(=O)CC(C)=C[C@H](C)C1	2356765063	MFTGIGRQMUHIHT-HTRFZCGXSA-N	364.482	3.116	30	1	FGEF	
O=c1c2oc3nc(C(F)(F)F)ccc3c2ncn1/N=C/c1ccccc1	653715971	BQYVNVIJXUBUJH-GZIVZEMBSA-N	358.279	3.439	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[S@@](=O)CC(=O)O)cc1	587919784	WOCKDAZCEJSNGF-XMMPIXPASA-N	362.834	3.082	30	1	FGEF	
Cc1ccc(C(=O)/C=C/c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1	587965961	QZEMOUQIZPKELB-VAWYXSNFSA-N	369.446	3.018	30	1	FGEF	
COc1cc2c3c(c1)O[C@@]1(CCCc4nc(S)c(C#N)cc41)[C@@H](C2)C3=O	587453244	QWDGDFNBRKFDHF-VBKZILBWSA-N	364.426	3.230	30	1	FGEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cn[nH]c12	587888504	JATVDKWBTJPTKQ-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
C[C@@H](N)/C(O)=N/c1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12	13672440	UIAOKSZMJZKWSO-MRVPVSSYSA-N	356.773	3.126	30	1	FGEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@](C=O)(CC(=O)c2ccoc2)[C@@H]1C	2356570592	PAKQVNKBWMVVTD-NBVFXJDISA-N	374.433	3.193	30	1	FGEF	
CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2ccc(S(C)(=O)=O)cc12	587650649	PTWDCXPDMIZNKN-UHFFFAOYSA-N	368.414	3.287	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)nc1C	587881020	FKYBGUMUFPUKBX-UHFFFAOYSA-N	363.244	3.421	30	1	FGEF	
COc1ccc(Cl)cc1C#CC1=CC2=C(Br)NN[C@@H]2C=C1	587912832	PRPFATUQLPQFFQ-CQSZACIVSA-N	363.642	3.279	30	1	FGEF	
C=CCNc1nc2ccccn2c(=O)c1[C@H]1NCCc2cc(Cl)ccc21	963390350	HTTXGVFBLFJNGJ-SFHVURJKSA-N	366.852	3.181	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1nncc1-c1ccccc1	1772656971	NJIVJKVAHNLXIJ-OAQYLSRUSA-N	371.396	3.472	30	1	FGEF	
C=C1C(=O)C2=C[C@@H]1CCC(=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@@H]2O	169337199	SZAHIEIJJDKFRX-XVMRCEMDSA-N	374.477	3.156	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H](OC)C1=O	2356416143	JVFJHVFWVWUXMH-URPBNNITSA-N	359.466	3.291	30	1	FGEF	
CCCCCC=CCCC=CC(=O)[C@@H]1C[C@]1(O)[C@@H](O)CCCC(=O)O	2356806237	VPTLHKQYGVLNAO-XKGZKEIXSA-N	352.471	3.395	30	1	FGEF	
COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3Cl)cc1	72176124	BKVXGJCTWAKQFA-UHFFFAOYSA-N	351.141	3.431	30	1	FGEF	
Cc1cc(C)c(NN=C2CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(C)c1	253636940	XKUSVKBTJPDEHE-CYBMUJFWSA-N	354.410	3.038	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)cc1Cl	587918500	UQQSLQBUSWDQHX-UHFFFAOYSA-N	356.230	3.049	30	1	FGEF	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2ccccc12)S(=O)(=O)O	5382866	CHFBTVBFOVHABC-OHHBCXFOSA-N	358.463	3.060	30	1	FGEF	
C/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1	13796556	XYEOSUOFNKZBKV-GIJQJNRQSA-N	363.421	3.237	30	1	FGEF	
N#Cc1ncc2nc1OCC/C=C/COc1ccc(Cl)cc1NC(=O)N2	103317688	RSLOGFWUCIDPEG-OWOJBTEDSA-N	371.784	3.363	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@H](OC(=O)C=C(C)CC)[C@@H]12	2356594086	ILNNCSSDKBHGFO-YQVWRLOYSA-N	374.433	3.494	30	1	FGEF	
CSc1ccccc1Oc1ncccc1/C(=N/O)NCCN1CCCC1	72185855	XYBDAYGQMNBUST-UHFFFAOYSA-N	372.494	3.417	30	1	FGEF	
C=CCN1C[C@H](COCCCC)Oc2ccc(Cl)cc2S1(=O)=O	96021264	OECOHCXZYRXHCZ-CQSZACIVSA-N	359.875	3.094	30	3	FGEF	
CCN(CC)CC[C@]1(C(=O)/C=C/c2ccc(N(C)C)cc2)CCOC1=O	299833575	QJFALNFXADGWHC-VZOQVYJPSA-N	358.482	3.000	30	1	FGEF	
CCc1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1Br	586977943	SEGLBVDXPOCVSD-UHFFFAOYSA-N	353.183	3.088	30	1	FGEF	
O=C(/C=C/N1[C@H]2CC[C@@H]1c1ncnc(NC3CC3)c1C2)c1ccccc1O	584904883	RQOKOKQQGKYASH-FPBOJHQQSA-N	362.433	3.215	30	1	FGEF	in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCc3nc(S)c(C#N)cc31)O2	587411295	SDIDSQPAJVFUAB-IBGZPJMESA-N	351.431	3.330	30	1	FGEF	
CCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1	1903248	ZSKJDRPLOVJZSR-DOMZBBRYSA-N	355.525	3.008	30	1	FGEF	
CCc1n[nH]c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880663	WQGMTHPZGXSLMA-UHFFFAOYSA-N	350.249	3.298	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CNCC2	587884867	SZVSWFPZYOEAGP-UHFFFAOYSA-N	373.283	3.350	30	1	FGEF	
COc1ccc(C2(C#N)CCN([C@H](C)C(=O)O)CC2)cc1OC1CCCC1	13588510	NNBXOLZFXXYXCR-OAHLLOKOSA-N	372.465	3.347	30	1	FGEF	
CN(CCN)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	103245785	VUDSQMZJZDGKQN-OAQYLSRUSA-N	353.441	3.142	30	1	FGEF	
CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OCCN1CCOCC1	27860524	FAISQGBVANYYLV-OQKWZONESA-N	367.445	3.407	30	1	FGEF	
CN(C)c1ccc([C@H]2[C@@H]3C=C[C@H](C3)[C@@]2(C#N)C(=O)O)c(Br)c1	103471878	XTYSSMRBGBHTIB-ZQRCZSBXSA-N	361.239	3.399	30	1	FGEF	
O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O	28970322	TYNCGTPANDPODX-WAVHTBQISA-N	356.179	3.416	30	1	FGEF	
N#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1N	84740690	PNZGBLIDSQOOGI-UHFFFAOYSA-N	360.465	3.121	30	1	FGEF	
N/C(=N\c1cccc([N+](=O)[O-])c1)SCC(=O)c1ccc([N+](=O)[O-])cc1	68583852	MUNPSCCZTNFVDF-UHFFFAOYSA-N	360.351	3.065	30	1	FGEF	biogenic
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1F	587895119	CNAMQLWXLAZNFY-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
N#Cc1ccc([C@]2([C@@H]3CCC[C@H]3C(=O)O)NCCc3ccc(O)cc32)cc1	963339789	BZEPMQSUMKLPPD-WOIUINJBSA-N	362.429	3.154	30	1	FGEF	
N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCc1ccccc1Cl	13741835	IPBPXYTUGJJLJZ-FOKLQQMPSA-N	355.829	3.008	30	1	FGEF	
COc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)c(OC)c1	200840811	LGWXUJNDZOKQKE-UHFFFAOYSA-N	364.357	3.437	30	1	FGEF	
CC(C)C[C@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	35269775	SUDBCIAYNSZCMG-HXUWFJFHSA-N	368.477	3.426	30	1	FGEF	
CO[C@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(F)cc1	40393226	QCLHUEQXRDTSJX-FPJJECCMSA-N	355.369	3.398	30	1	FGEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cccc(O)c2OC)ccc1O	137725952	HGGSMGUQQOOQPJ-OAMUUVBCSA-N	368.385	3.370	30	1	FGEF	
COc1cc(O)c(C/C=C(/C)CO)c(O)c1C(=O)/C=C/c1ccc(O)cc1	95099506	PAISPFQETXMRRU-QSGUOTLHSA-N	370.401	3.189	30	1	FGEF	biogenic,in-vitro
N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCC1	95871935	MBVIIFJNVBZECO-PCCBWWKXSA-N	364.420	3.472	30	1	FGEF	
CCn1cc(Br)c(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)n1	587002401	ZTDHREKPWRAPDA-UHFFFAOYSA-N	365.622	3.053	30	1	FGEF	
COC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1	169706444	DDPIXYHVZIXHKA-OAHLLOKOSA-N	364.449	3.128	30	1	FGEF	
Oc1nc2ccc(C3=NNC(=NCc4ccccc4F)SC3)cc2[nH]1	1857766094	IFOKPJZBSFIOIB-UHFFFAOYSA-N	355.398	3.004	30	1	FGEF	
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1cccc(C(F)(F)F)c1	7992197	PYDTXJAXFWQIBH-ZIAGYGMSSA-N	373.327	3.037	30	1	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H]([C@H]3CC[C@@H](O)CC3)CC[C@]12C	101122253	BXTBYVDGHWICHN-LWMWIOLISA-N	366.546	3.049	30	1	FGEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@@]2(O)OC	2356555435	VJVYNSZAZOHVBT-HXDKXCNLSA-N	370.489	3.124	30	1	FGEF	
O=c1[nH]c2cccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)c2[nH]1	28225011	DNMQIWRAJSXHTF-UHFFFAOYSA-N	363.436	3.302	30	1	FGEF	
CC(C)C[C@H](NC(=O)OCc1cccc2ccccc12)C(=O)NCC#N	82065122	MGDQJDSTLHTGNK-SFHVURJKSA-N	353.422	3.120	30	1	FGEF	
CC(=O)Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1	84653914	DVDLZLUKYIFIOR-UHFFFAOYSA-N	371.404	3.078	30	1	FGEF	
COc1cc(-c2nc3ccc(C#N)cc3[nH]2)ccc1OCC(=O)NC(C)C	587225183	SEBNQNKUDKTEON-UHFFFAOYSA-N	364.405	3.014	30	1	FGEF	
CCOc1cc(-n2c(OC)cc(C#N)c2OC)c(Cl)cc1C(=O)O	587940210	HMYZEBLQPHOYKG-UHFFFAOYSA-N	350.758	3.116	30	1	FGEF	
CCCCCCCOc1ccc(-n2cc(CCCNC(=N)N)nn2)cc1	1772589405	LTWSBYJCZREPHA-UHFFFAOYSA-N	358.490	3.032	30	1	FGEF	
Cc1ccc2nc(N3CCN(C(=O)c4cccs4)CC3)c(C#N)cc2c1	19221165	PKMXGACTKAQYKU-UHFFFAOYSA-N	362.458	3.439	30	3	FGEF	
Cc1ccccc1CN1CCCC[C@H](NC(=O)c2cccc(C#N)c2)C1=O	200051316	GIFKNRJVBXPZGC-FQEVSTJZSA-N	361.445	3.178	30	3	FGEF	
C=CCc1ccc(OC)c(-c2cc(CN3CCN(CC=C)CC3)on2)c1	1857580392	FWXSSSQRXCEFMF-UHFFFAOYSA-N	353.466	3.382	30	1	FGEF	
C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@]2(O)OC	85546352	VJVYNSZAZOHVBT-DTIHPSOBSA-N	370.489	3.124	30	1	FGEF	biogenic,in-vitro
CC(C)NC(=O)N1[C@H](CO)[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1C#N	95898145	GQNJFXBZXQABNJ-XUVXKRRUSA-N	367.424	3.263	30	1	FGEF	
CN(C)c1ccc(CC(=O)Nc2ccc3cc(C(=O)NO)sc3c2)cc1	96924306	IMEWNDILGAJGJR-UHFFFAOYSA-N	369.446	3.268	30	1	FGEF	
CC[C@@H](C)CNc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	113414240	NSGJIXWMOQEMMO-SJORKVTESA-N	364.493	3.402	30	1	FGEF	
C[C@@H](C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O	2356637437	SCUKZAGRSCWQEL-RZAOOTDLSA-N	374.477	3.005	30	1	FGEF	
O=C1N/C(=N/N=C/c2c[nH]c3ccccc23)N/C1=C\c1c[nH]c2ccccc12	6009789	LHCSXOJQWFQXED-YJVDAXPNSA-N	368.400	3.100	30	1	FGEF	
COc1ccc2c(/C(=N/C#N)N(C)CC(=O)O)cccc2c1C(F)(F)F	26496341	DRZMSYNMNZRCPN-JWGURIENSA-N	365.311	3.111	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=C(OC)C1=O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C	13460506	UYSCLBYXRATPGF-LJOBPSPCSA-N	370.401	3.451	30	1	FGEF	biogenic
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnn(Cc3ccccc3)c2)cc1	142342045	GXIMCSUZDCBAGM-SFHVURJKSA-N	357.457	3.398	30	1	FGEF	
COc1cc(C=NNc2ncnc3c2cnn3Cc2ccccc2)ccc1O	253731690	ASFADYMEYHSSND-UHFFFAOYSA-N	374.404	3.035	30	1	FGEF	
CCCCCCCCc1ccc(-c2noc([C@H](CO)NC(=N)N)n2)cc1	299854441	YZGAIJLBDJXPHH-INIZCTEOSA-N	359.474	3.156	30	1	FGEF	
Cc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1	299854411	YGFAIWRXVGWGFM-RMKNXTFCSA-N	365.433	3.033	30	1	FGEF	
COc1ccc2cc([C@@H](C)c3nc4nc(C#N)c(C#N)nc4[nH]3)ccc2c1	587934318	JGKGFSBUSZZXQV-LLVKDONJSA-N	354.373	3.410	30	1	FGEF	
N#Cc1cc(-c2ncc(C(=O)O)c(O)n2)ccc1OCc1ccc(F)cc1	1857614762	TWLKDTFFYVTVGI-UHFFFAOYSA-N	365.320	3.137	30	1	FGEF	
CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(Cc2c(O)c(C)c(C)oc2=O)=C1O	2356324386	QVWPVQXEWODGHP-LDYMZIIASA-N	358.390	3.155	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)NC3CCC3)c2)cc1	113411543	BBIXATDHPGTZDC-KRWDZBQOSA-N	374.484	3.436	30	1	FGEF	
COc1c(OCC=C(C)C[C@H](O)[C@H]2OC2(C)C)ccc2ccc(=O)oc12	2356462093	FZOMPLAKFHKKTO-IFXJQAMLSA-N	360.406	3.055	30	1	FGEF	
C=C1CCN(c2ncc(C#Cc3ccc(C[C@H](C)NC(C)=O)cc3)cn2)CC1	113414246	FDNDMTDKTLTWDQ-SFHVURJKSA-N	374.488	3.100	30	1	FGEF	
N#Cc1ccc(-c2nc(N3CCCCC3)ncc2C(=O)N2CCCC2)cc1	82154843	GQACBIJGJKPVSX-UHFFFAOYSA-N	361.449	3.242	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@@H]2CC(=O)NC(=O)N2)c1	587904881	BLXFHTVRPGXJRO-INIZCTEOSA-N	354.793	3.019	30	1	FGEF	
O=C(/C=C/c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1	59544387	RJWZFWUEDSEBNZ-HEAWETBUSA-N	352.386	3.138	30	1	FGEF	
C(#Cc1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)co1)c1ccccc1	586903739	UBVOIJSHTVUKQY-UHFFFAOYSA-N	352.357	3.198	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2ccncc2)C1	1772630145	GWKSEUNJHTZZPP-DCOCNYDTSA-N	369.461	3.412	30	1	FGEF	
CCCC#Cc1c(C)cccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1	168191467	NDMFRTDXIQLEPH-UHFFFAOYSA-N	361.441	3.499	30	1	FGEF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H]1C(=O)O[C@@H](O)[C@@H]1O	2356479243	JCZUMYXAXWKJTF-NLWGTHIKSA-N	350.455	3.217	30	1	FGEF	
Cc1nc2c(c3c1C(=O)C(Nc1ccc(F)cc1)=CC3=O)C(=O)CCC2	101909279	CNIZQTGSWQJIAF-UHFFFAOYSA-N	350.349	3.423	30	1	FGEF	
C=C(C)[C@H]1Cc2c(c(C)c(O)c3c2OC[C@@H](c2ccc(O)cc2O)C3=O)O1	2356674349	FBWHRIHSIVCMLS-GOEBONIOSA-N	368.385	3.350	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@](C)(O)[C@@]3(C)C[C@@H]12	2356705495	PYAIOIOHVZMTLC-GTXFXDJXSA-N	362.466	3.169	30	1	FGEF	
CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccccc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	96906627	YXFDDXGHIKHMEQ-QTLGSODGSA-N	363.413	3.347	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(C)cc2)[C@@H]1CO	95871735	IEFJNMCWRRYQFG-HKBOAZHASA-N	363.461	3.434	30	1	FGEF	
O=C(/C=C/c1cccc2ccccc12)N[C@@H](Cc1ccccc1)C(=O)NO	95557243	MFCYHRPYRAMQJX-AIGDTVQASA-N	360.413	3.086	30	1	FGEF	
C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4nnc(C)o4)c23)c1	261167930	SHVBVMZISYTJRF-UHFFFAOYSA-N	360.377	3.498	30	1	FGEF	
N#CCc1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881370	KVYPNXHEGXXKPB-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
O=S(=O)(/N=C(/NO)Nc1ccc(Cl)cc1)c1cc2ccccc2o1	6010139	STCIEHOODYEFGY-UHFFFAOYSA-N	365.798	3.222	30	1	FGEF	
CC(=Nc1ccc2c(c1)CCC2)c1c(O)nc(=O)n(-c2ccccc2)c1O	1779592288	FJJBKMCRWHZUMF-UHFFFAOYSA-N	361.401	3.273	30	1	FGEF	
COc1ccc([C@@H]2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2C)c(OC)c1	103650136	YKMCNGOABYOVMR-LYHOESIGSA-N	367.401	3.064	30	3	FGEF	
C=C1[C@H]2CC[C@@]3([C@H](O)C[C@H]4[C@@]5(CCC[C@@]4(C)CN(C=CO)C5)[C@H]3C2)[C@@H]1O	2356710007	FTQRXKFOEBGLHT-ZILADGCBSA-N	359.510	3.222	30	1	FGEF	
C=C(C)C1=C(OC)C(=O)C2=C(CC[C@@]3(OC)C(C)(C)CCC(=O)[C@@]23C)C1=O	2356781622	IZLUYJAJUKKZHI-FCHUYYIVSA-N	372.461	3.486	30	1	FGEF	
CC(C)N(C(=S)/N=C1\SCS(=O)(=O)N1c1ccccc1)C(C)C	40421100	RZGPYYLMMMPQQF-NXVVXOECSA-N	371.553	3.287	30	1	FGEF	
CC(=O)Nc1cc(-c2nnc(SCc3cccc(C#N)c3)o2)ccn1	96271051	XOXJFSRAOYMCPS-UHFFFAOYSA-N	351.391	3.254	30	1	FGEF	
CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccccc1C#N	1857581370	WSGZTLQEJWVJLW-UHFFFAOYSA-N	369.494	3.142	30	1	FGEF	
C=CC[C@@H]1C[C@@]2([C@@H](C)Cc3cc(OC)c4c(c3)OCO4)OCOC2=CC1=O	2356380927	WAOBWNFUAYREQD-KUUHDYPXSA-N	372.417	3.395	30	1	FGEF	
O=S1(=O)Nc2ccc(Cl)cc2[C@@](C#Cc2ccccc2)(C2CC2)N1	6578461	BJKPJPSQBXHTOU-GOSISDBHSA-N	358.850	3.257	30	1	FGEF	
C=CCN1CC[C@]23CC(=O)CC[C@@]2(OCC)[C@H]1Cc1cccc(OC)c13	28224762	ZGOGDOMNDGHROQ-CEMLEFRQSA-N	355.478	3.278	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)CC(C)C)[C@]3(C)CCC[C@H](C)[C@@H](C[C@H]12)O3	2356614263	NMFJAXNNHKLGQZ-WZMCDWHASA-N	350.455	3.410	30	1	FGEF	
Cc1ccc(/C(=N/O)N2CCOCC2)c(Oc2cccc3cnccc23)n1	72101245	ZJAIKOIAANAIIE-NMWGTECJSA-N	364.405	3.199	30	1	FGEF	
Oc1nc(NCc2ccccc2)c2nc(C=NOCc3ccccc3)nc-2[nH]1	587189809	GAQLXUJUOKMKNF-UHFFFAOYSA-N	374.404	3.173	30	1	FGEF	
CO[C@@H]1C=C(C(C)C)CCC2=CCC[C@@](C)(OC2=O)[C@H](O)C[C@@H]2O[C@@]21C	2356795614	MHTAAEFWRUJMQU-BBPUYGCGSA-N	364.482	3.308	30	1	FGEF	
C/C=C(/C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2CC(=O)[C@@H](C)[C@H]12	238779771	YIQQRVKZQFGMNS-PWTHRWOZSA-N	358.434	3.298	30	1	FGEF	
C#CCOc1ccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	587562958	ABYQQTKQWXIWNH-UHFFFAOYSA-N	371.400	3.301	30	1	FGEF	
COc1ccc(/C=C2\Oc3cc(OC)c(OC)c(OC)c3C2=O)cc1F	13553998	YKNBNVAZPPIFFW-ZSOIEALJSA-N	360.337	3.476	30	1	FGEF	
CC(C)Oc1cccc(-c2nnc(S)n2N/C=C2\C=CC(=O)C=C2O)c1	4464171	KTCKZYZKSDVHGF-JLHYYAGUSA-N	370.434	3.029	30	3	FGEF	
Cc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	28826255	ZRKJUJRFOPPPMF-UHFFFAOYSA-N	353.382	3.242	30	1	FGEF	
CC[C@H](C)[C@@H]1[C@](C)(O)C(=O)[C@@H]2C[C@](C)(O)C[C@H](C)[C@H]2[C@@]1(C)C(=O)C=CO	2356759787	YRYPVWAJOMXOHH-LZYCWPSOSA-N	366.498	3.043	30	1	FGEF	
COc1cc2c3c(c1)O[C@](C)(c1c(C)[nH]c(C(=O)CC#N)c1C)[C@@H](C2)C3=O	587439023	TXOXUUTYXAINRR-QKKBWIMNSA-N	364.401	3.399	30	1	FGEF	
Cc1c(F)ccc2c1[C@](C)(c1ccc(B3OC(C)(C)C(C)(C)O3)o1)NCC2	962095900	YFKSGHWMMIFWRD-NRFANRHFSA-N	371.261	3.436	30	1	FGEF	
Cc1cc2cc(C#N)c(SCC(=O)Nc3nonc3C)nc2cc1C	15935249	HLBQSIRITJIGPW-UHFFFAOYSA-N	353.407	3.146	30	3	FGEF	
C/C(=N/N=C1\NC(=O)C[C@H](C(=O)Nc2ccccc2)S1)c1cccs1	6185338	SWLAUPCFNKYBQA-LPKQHDGYSA-N	372.475	3.089	30	3	FGEF	
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]12C	27443696	PLFAZJPFLYHZOZ-XVYLQWLCSA-N	364.482	3.044	30	1	FGEF	
CCC#CCOC(=O)[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(C)C	82070298	XDLAPBYFEAKVBV-GOSISDBHSA-N	368.433	3.361	30	1	FGEF	
N=c1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1	587885370	FTOUWLTXCLLHDL-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
Cc1cc(C#Cc2nc3ccnc(Br)c3[nH]2)ccc1[N+](=O)[O-]	587262857	ZEIGVIZLVJRIRQ-UHFFFAOYSA-N	357.167	3.337	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C3(N)CCCCC3)cc2)cc1	169347424	MGOYHCLHZFUGJC-NRFANRHFSA-N	372.472	3.438	30	1	FGEF	
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	1857769623	QSXMGZSPFSNDMF-VDDCXYHMSA-N	372.505	3.462	30	1	FGEF	
Cc1ccc2nc(CO[C@@H]3CN(Cc4cccc(C#N)c4)C[C@H]3F)[nH]c2c1	2356302539	YCVJDXVQRGWYOS-YLJYHZDGSA-N	364.424	3.482	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N[C@@H](C)C3CC3)n2)cc1	113414195	OSAOFYTXUBSHEH-HOTGVXAUSA-N	362.477	3.154	30	1	FGEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1C(=O)C(CO)=C[C@H]2O	2356722317	CVIHRYGKKDVPRR-WWLYTUKYSA-N	360.494	3.175	30	1	FGEF	
O=C(O)CCC[C@@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCCO	85588839	CZWPUWRHQBAXJS-PABROBRYSA-N	350.455	3.339	30	1	FGEF	endogenous,in-man
Cc1ncnc(-c2ccc(N3CCCCC3)nc2)c1C#Cc1ccc(N)nc1	148710688	OIEUQCIIAJASQL-UHFFFAOYSA-N	370.460	3.214	30	1	FGEF	
Cc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)c1	96272710	XWNRCAHBDJBJRN-UHFFFAOYSA-N	373.434	3.055	30	1	FGEF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(O)C(=O)CO	254071166	QREPSQOWKKIPJJ-CYZLRSPGSA-N	360.494	3.057	30	3	FGEF	
O=C1c2cccc(O)c2C(=O)c2c(O)cc(/C=N/OCc3ccccc3)cc21	473155130	PDGUSHUYVXRTEX-FOKLQQMPSA-N	373.364	3.424	30	1	FGEF	
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(-c2ccc(F)cc2F)cc1	653780481	MSJHBBDFDXSRLC-MRXNPFEDSA-N	362.376	3.341	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)N2CCC2)c1	587919726	UKQRIVRLQAOFQD-UHFFFAOYSA-N	361.850	3.143	30	1	FGEF	
CCOc1ccc(/C=N/NC(=S)N[C@H]2C[C@H]3C[C@H]2[C@H]2C=CC[C@H]32)cc1	169689608	JELVGAHNVHSJON-XDJVZFESSA-N	355.507	3.484	30	1	FGEF	
CC(C)(O)CN1CCC(N(c2ccc(C#N)cc2)c2cccnc2)CC1	103303295	IKHACWFDYVNHCT-UHFFFAOYSA-N	350.466	3.327	30	1	FGEF	
Cc1c[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4ccccc4n1C)C3=CC2=O	27704868	QJFWILOIKSTAKT-PEBXRYMYSA-N	357.413	3.309	30	1	FGEF	
CC=C(C)C(=O)O[C@H]1[C@@H]2O[C@@]2(C)CC[C@H]2O[C@@]2(C)CC[C@H]1C(C)(C)O	2356625599	RWOFDISHDBCLMX-VMGHMQSFSA-N	352.471	3.141	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]1(O)CC(=O)C(CO)=CC1=O	2356719380	WNDYBUMSCQZGJO-VZVVXEKASA-N	360.494	3.367	30	1	FGEF	
C[C@@H](NC(=O)[C@H](Cc1ccccc1)[C@H](S)CCc1ccccc1)C(=O)O	36153585	KMDATCKYERUNCW-ATZDWAIDSA-N	371.502	3.366	30	1	FGEF	
COc1cc(C(=O)/C=C\Nc2cccc3[nH]ncc23)cc(OC)c1OC	84688580	AUTYJXUSCXRMNF-FPLPWBNLSA-N	353.378	3.397	30	1	FGEF	
C=CCNC1=N[C@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OC)=C(C)N1C	199422531	ZDNPTHCSWQRVLY-OAHLLOKOSA-N	367.371	3.271	30	3	FGEF	
C=CCC1=C[C@]2(OC)[C@@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1=O	238756800	YVRYZXAHRGGELT-JSKFIWTKSA-N	372.417	3.326	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccncc2)ccc1O	299854115	ULQGWBPPMOMZGR-ZDUSSCGKSA-N	359.433	3.126	30	1	FGEF	
CCCCCCCC(=O)NCCCc1nc2cc(C(=O)OC)ncc2[nH]1	587228064	HALBRWAEZJFKDT-UHFFFAOYSA-N	360.458	3.154	30	1	FGEF	
CN1CCN(C(=O)c2ccc3cc(Oc4ccc(C#N)cc4)ccc3n2)CC1	584599202	SYVZZTOESRUAPM-UHFFFAOYSA-N	372.428	3.286	30	1	FGEF	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)CCC(=O)[C@@]3(C)[C@@H]1C2	2356710760	SNDKOELNUHQSEY-QKPMCWFWSA-N	362.466	3.291	30	1	FGEF	
CC(C)c1ccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1	38153709	PBVQBXCWBKNSJH-DOTVFMQRSA-N	354.410	3.236	30	1	FGEF	
CC(C)S(=O)(=O)N[C@@H]1COC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1	43171616	OZNMMUIATVLKHI-WOJBJXKFSA-N	370.474	3.035	30	1	FGEF	
COC1=CC(=O)c2cccc(-c3cc(OC)c(OC)cc3OC)c2C1=O	14589504	HZQCETUKNXEWKZ-UHFFFAOYSA-N	354.358	3.289	30	1	FGEF	biogenic
C=C(C)c1cccc(C(C)(C)NC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82065168	ZCXSSILZDYQEEQ-SFHVURJKSA-N	370.497	3.308	30	1	FGEF	
Cc1ccc([C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)o1	82065164	OSFNVOAFUSTOHR-IRXDYDNUSA-N	353.422	3.114	30	1	FGEF	
CC(C)(O)c1cc(Nc2cc(C#N)ccn2)nc(N2CCC(F)(F)C2)c1	299863282	KSRDBIJRCOLMNC-UHFFFAOYSA-N	359.380	3.165	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1	587908027	ZFVPNEBDEVWZFE-UHFFFAOYSA-N	353.761	3.288	30	1	FGEF	
N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCc1ccc(Cl)cc1	13741836	XRXFDWBSBLMFAG-FOKLQQMPSA-N	355.829	3.008	30	1	FGEF	
NCCOCCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O	1857536275	LPRABPNZLDHZAD-LREOWRDNSA-N	361.825	3.296	30	1	FGEF	
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C/C4=N/OC(C)C)c2c1	1857546859	ZZIJWUCANPGTCA-ULXVLWERSA-N	369.465	3.152	30	1	FGEF	
CC[C@H](C)C=CC=C(C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356365615	OSPMXVSYIVNQHQ-GUYCJALGSA-N	355.434	3.363	30	1	FGEF	
O=C1Nc2ccccc2/C1=C1/Nc2cc(Br)ccc2/C1=N\O	100374797	ZWVDNZBLYILAQD-WAVHTBQISA-N	356.179	3.416	30	1	FGEF	
C[C@@H](O)C[C@@H](C)c1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O	2356570802	WIBDCAWHCQGGBZ-VXGBXAGGSA-N	358.390	3.280	30	1	FGEF	
COc1cc([C@@H](O)CC(=O)/C=C(O)\C=C\c2ccc(O)cc2)ccc1O	238787691	LCGIDMGXEYDCFN-HFRWRIIYSA-N	356.374	3.254	30	1	FGEF	
CN1C(=O)C(c2ccc(C=O)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2	473127159	AOZVHXDKPSAUAE-UHFFFAOYSA-N	355.393	3.316	30	1	FGEF	
CCN(CC)S(=O)(=O)c1cccc(-c2nc3cccc(C#N)c3[nH]2)c1	586930262	IZZSREYVCAFKJM-UHFFFAOYSA-N	354.435	3.132	30	1	FGEF	
C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@H](O)CCCCC)[C@@H]1C2	207675489	GNZJIIUXMNGZCY-WTTWIWSYSA-N	360.450	3.235	30	1	FGEF	
CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2ccc(Cl)cc2)cc1	3814618	UYBKGLYLRCILLW-UHFFFAOYSA-N	357.822	3.468	30	1	FGEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@H](NC(=O)OC)c1cccc(C(F)(F)F)c1	7992196	PYDTXJAXFWQIBH-UONOGXRCSA-N	373.327	3.037	30	1	FGEF	
Cn1cnc2cc(-c3ccc(C(C)(C)C#N)cc3)nc(NC3CC3)c2c1=O	115625084	GQJJQDDGSBGQFH-UHFFFAOYSA-N	359.433	3.371	30	1	FGEF	
CCCCCCCCOc1ccc(CC[C@@]2(C(N)=O)COC(=O)N2)cc1	73224411	JUKNHKHVZNDRMN-FQEVSTJZSA-N	362.470	3.322	30	1	FGEF	
Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N	587885423	HVVZCDFMWUOVFU-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
COc1cc2c(cc1OC)/C(=N/NC(=S)Nc1ccc(F)cc1)CC2	1772615438	BRLNMODSQCNYSZ-RCCKNPSSSA-N	359.426	3.480	30	1	FGEF	
O=C1N[C@@H]2CCCC[C@H]2NC1=C(C(=O)c1ccccc1)C(=O)c1ccccc1	102978072	HGKFYLQRKPQHNL-QZTJIDSGSA-N	374.440	3.037	30	1	FGEF	
C[C@](CCc1ccc(C2=CCCCCC2)cc1)(C(=O)NO)S(C)(=O)=O	112935778	VTYNJHSKPAICEB-IBGZPJMESA-N	365.495	3.275	30	1	FGEF	
CSC[C@@](O)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F	28107921	RICXBNICVRUZNL-LLVKDONJSA-N	372.290	3.172	30	1	FGEF	
C=C[C@@]1(C)CC[C@@H]2[C@](C)(C[C@@H](O)[C@H](C(C)(C)O)[C@@]2(C)CCC(=O)OC)O1	32302191	RVQIZLRIVISTLI-QHMRTVNZSA-N	368.514	3.228	30	1	FGEF	biogenic,in-vitro
COc1cccc(NC2=CC(=O)C(Nc3cccc(OC)c3)=CC2=O)c1	299833506	YHTOXPNPLKXXFL-UHFFFAOYSA-N	350.374	3.147	30	1	FGEF	
Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2n1	587891026	KENACLFPUWPPHA-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)cc1F	587893720	AILUEPGQVVCIQA-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(CSc3cccc[n+]3[O-])nc2c1	586970060	UDBHBNQSVKKWIX-UHFFFAOYSA-N	361.224	3.123	30	1	FGEF	
N#Cc1nc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2nc1C#N	587077130	QJTFFWZIHHXPCO-HNNXBMFYSA-N	363.812	3.087	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](C(=O)O)CC(=O)N2	587908657	FQEBOVRXMBFCOZ-OAHLLOKOSA-N	355.777	3.259	30	1	FGEF	
CC[C@@H](C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)C)[C@@H](CC=C(C)C)C1=O	1642676573	NSXFYBTVDGTYNT-ZMDKNQQZSA-N	362.466	3.481	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccccc3)C2=O)[C@@H]1O	13742835	JZQPBYVUHJJROZ-MOPGFXCFSA-N	363.417	3.073	30	1	FGEF	
CN/N=C/c1ccc(OCCC2CCN(c3ccc(Cl)nn3)CC2)cc1	3618064	DPBKFPPQSXISMH-HYARGMPZSA-N	373.888	3.369	30	1	FGEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccccc4)[C@]4(CO4)[C@@H]3C[C@H]12	1857765550	DQAMJUPCVPWYEV-MEILYROSSA-N	368.429	3.289	30	1	FGEF	
COP(=O)(OC)[C@@H](OC(=O)COc1ccc(C#N)cc1)c1ccco1	103190700	GFWZBFUEJNVWIW-MRXNPFEDSA-N	365.278	3.258	30	1	FGEF	
C=C[C@]1(C)CC[C@H]2[C@@](O)(C1)[C@@H](O)C[C@H]1[C@@](C)(C(=O)OC)CCC[C@]12C	2356464413	IPQZDVGFGITBKD-BMXPDEKXSA-N	350.499	3.460	30	1	FGEF	
C=CCN1CCN(/C(=N\O)c2cccnc2Oc2ccc(Cl)cc2)CC1	72180225	JCSJBCVJAFZEJZ-PYCFMQQDSA-N	372.856	3.467	30	1	FGEF	
C=C(C)[C@@H]1CC(=O)C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@]1(C)CCC(=O)OC	85943773	HNEFSWKDSZVHAG-LAJNKCICSA-N	374.433	3.028	30	1	FGEF	biogenic
COC(=O)c1cc(Br)c2[nH]c(-c3ccc(N)c(C#N)c3)nc2c1	587249516	MXHUXMHTWMZJMX-UHFFFAOYSA-N	371.194	3.233	30	1	FGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1ccc([N+](=O)[O-])cc1)[C@@H](C2)C3=O	587434712	ZFTBJDIBOHQCTK-HNAYVOBHSA-N	350.330	3.160	30	1	FGEF	
Nc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587894715	XAFIOLBFAQMOLZ-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(C1CN(C(=O)OC(C)(C)C)C1)O2	587393065	FWIOTSDOSXQRDU-FQEVSTJZSA-N	371.437	3.062	30	1	FGEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C#CCO)cc1	587605902	BNHYUMXMBOTMAV-REWPJTCUSA-N	372.376	3.439	30	1	FGEF	
CC=CC[C@H](C)C[C@@H](C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356324865	UWEVFTSLJNMTDZ-JJRVBVJISA-N	357.450	3.443	30	1	FGEF	
CC(=N)[C@@H](C#N)C(=O)CSc1nnc(COc2ccccc2Cl)o1	8656272	LIJXTGMPZYVNKP-SNVBAGLBSA-N	364.814	3.143	30	1	FGEF	
CNc1nc(Nc2cnn(C3(C#N)CC3)c2Cl)ncc1C(F)(F)F	103260614	QVMQIGDQNDCVJU-UHFFFAOYSA-N	357.727	3.143	30	1	FGEF	
COc1cc(/C=C/C(=O)/C=C(N)/C=C/c2ccc(O)c(OC)c2)ccc1O	29128604	NLRHNPZXRMUSEC-KOBPDPAPSA-N	367.401	3.253	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=C[C@@H]1O)CC[C@H](OC(=O)C=C[S@@](C)=O)[C@@H]2C	2356615898	OVLGYAHWOSBKJJ-QBBQTEHUSA-N	352.496	3.110	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@@H]3O[C@@](C)([C@H]3OC(=O)[C@H](C)CC)[C@@]12C	95913590	SRAJYCWZFVTAFV-KZMCUBRUSA-N	360.450	3.330	30	1	FGEF	biogenic,in-vitro
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H]1CO	95898271	NYKFFZXKZNVNOG-VAMGGRTRSA-N	367.424	3.265	30	1	FGEF	
C[C@@](NC(=O)c1ccsc1)(c1cn(CC#N)nn1)[C@H]1CC[C@H](C)CC1	254132326	MEHDKDKCBBBTSM-YEWWUXTCSA-N	357.483	3.335	30	1	FGEF	
Cc1c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc(-c2ccc(F)cc2)n1C	587166623	XYVSHRCHBKRNJE-UHFFFAOYSA-N	357.352	3.216	30	1	FGEF	
Fc1cccc(OCCO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)c1	169311215	OCIBHCDQSZGBQL-FKNXBIFSSA-N	367.380	3.456	30	1	FGEF	
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccccc2-c2ccsc2)C1	1857559153	RXSMBCMHLFHVFN-DZFLXBSZSA-N	357.479	3.039	30	1	FGEF	
CC(C)NC(=O)/C(=C/c1ccc(/C=C/C(=O)NO)cc1)c1ccc(F)cc1	59278081	BDNDZTUCURDPIL-CLHQEALVSA-N	368.408	3.410	30	1	FGEF	
CC1=C2OCCCCCCN3C(=O)[C@@](O)(c4ccccc43)[C@@]2(C)SC1=O	71330010	CVNNRCWXVMIRLB-PMACEKPBSA-N	373.474	3.118	30	1	FGEF	
CC(=O)NCC[C@@H]1CN(C(=O)/C=C\C#C[Si](C)(C)C)c2ccccc21	195501159	QXGMHAJPTMEBIH-CGICMKJESA-N	354.526	3.080	30	1	FGEF	
CCCCCCCCCCCCC(=O)[C@]1(O)[C@H](O)C=C[C@H]1OC(C)=O	95909280	LIUJFRRXKUPNPQ-AQNXPRMDSA-N	354.487	3.460	30	1	FGEF	biogenic,in-vitro
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1c(O)cc(O)cc1OC	299867576	YHOGEYYPJNWALF-AATRIKPKSA-N	360.362	3.028	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(N2CCOCC2)ccc1C=O	587901695	NSMNBEADNHACFZ-UHFFFAOYSA-N	355.821	3.398	30	1	FGEF	
Cc1oc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880039	BZBJCOJQMJFJKJ-UHFFFAOYSA-N	350.201	3.418	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(CCCC)nn1)=CCC[C@@]1(C)O[C@@H]21	1857770141	ORXVOCIHNKIBQW-VNYTWHDVSA-N	371.481	3.376	30	1	FGEF	
O=C1[C@H]2C=C(I)[C@@H](C[C@H]2c2ccccc2)[C@]12CO2	101609360	UOJNGNCLTBEZAO-UUIJZJDISA-N	352.171	3.077	30	1	FGEF	
C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(CCCO)c3)(C1(C)C)[C@]2(O)OC	85546416	ITQIXSRFIONXQL-UEVCKROQSA-N	372.505	3.441	30	1	FGEF	biogenic,in-vitro
CC(C)c1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)[C@@H](O)CC[C@]12C	85925731	BKRYNIDYZDMZFQ-LXGOIASLSA-N	362.422	3.374	30	1	FGEF	biogenic
COc1ccc([C@@H](c2ccccc2)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587938369	VTNFNZASGONOQX-GOSISDBHSA-N	366.384	3.285	30	1	FGEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1nncc1-c1ccccc1	1772656970	NJIVJKVAHNLXIJ-NRFANRHFSA-N	371.396	3.472	30	1	FGEF	
N#CCNC(=O)C1(NC(=O)c2cccc(-c3ccccc3)c2)CCCCC1	13676311	DBZCTQQEPKPNTO-UHFFFAOYSA-N	361.445	3.426	30	1	FGEF	
COC(=O)[C@]1(C#N)CC(=O)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccccc1	203469872	UGBJPWBSCQGTQH-QUCCMNQESA-N	368.820	3.497	30	3	FGEF	
O=C1C(O)=C(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21	1857572462	YVSSKYRZGDZBSW-UHFFFAOYSA-N	368.820	3.311	30	1	FGEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)N4CCOCC4)ccc3c2)cc1	584599027	IRNWEUOFHHYFBB-UHFFFAOYSA-N	359.385	3.371	30	1	FGEF	
CCCC#CC#CC#CCCCCC[C@@H]1O[C@](C)(OC)[C@@](C)(OC)OC1=O	58603515	JFKIPHVUVOTIDH-BVSLBCMMSA-N	374.477	3.414	30	1	FGEF	
CCOC(=O)c1c(N)sc(/N=C/c2cccs2)c1C(=O)OCC	35305425	DGNAHGQXCGFUSS-CAOOACKPSA-N	352.437	3.496	30	1	FGEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(C)c1cc(C#N)c(S)nc1C	963611165	QEOUWZZBQMYLPJ-BIBXISHDSA-N	369.490	3.365	30	1	FGEF	
Cc1ccc(/C(=N/O)N2CC[C@H](N(C)C)C2)c(Oc2cccc(F)c2)n1	72103802	DTJABHCBZGKWMF-YUCJCZDXSA-N	358.417	3.093	30	1	FGEF	
C=C(COC(=O)CC(C)C)[C@@H]1O[C@@H]1c1c(OC)ccc2ccc(=O)oc12	13372821	MRAPDOUDLFGIQM-AZUAARDMSA-N	358.390	3.387	30	1	FGEF	biogenic
CC(=O)N1CCC[C@]1(Cc1cccc(C#N)c1)C(=O)OCc1ccccc1	49069244	LFTTZRMZCVPKGF-QFIPXVFZSA-N	362.429	3.225	30	1	FGEF	
C=CCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)[C@H](c1ccccc1)CN2	82209191	YDUMBCHOXOUMEA-INIZCTEOSA-N	368.481	3.059	30	1	FGEF	
CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1	587143213	MGIWZYAQEMXEFP-UHFFFAOYSA-N	372.425	3.319	30	1	FGEF	
Cc1[nH]nc2cnc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587889308	JCMFJWYTGMPVHM-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(=O)/C2=C\N(C)C)N1	587739441	GWQJSLNRPAXICS-DCMFJRQTSA-N	367.262	3.126	30	1	FGEF	
COc1cc([C@@H]2c3ccc(O)cc3OC(=N)[C@@H]2C#N)cc(OC)c1OC	169730698	XGUKTKJWBSFIKH-CXAGYDPISA-N	354.362	3.059	30	1	FGEF	
NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1F	45336833	AIKOOBLSJSJYFJ-AQTBWJFISA-N	352.232	3.174	30	1	FGEF	
Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4cccnc4)cc13)CCC2	95586383	KGWLVKNFRZSVOC-UHFFFAOYSA-N	351.413	3.491	30	1	FGEF	
N#CN/C(=N/CCSc1ccccc1)NC[C@@H]1CC[C@H](c2cnc[nH]2)C1	653916386	MMZLYDNVAYWZLR-CVEARBPZSA-N	368.510	3.102	30	1	FGEF	
N#Cc1ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2c1	586955720	UJBNMAILFAHOCD-UHFFFAOYSA-N	372.837	3.149	30	1	FGEF	
C=CCc1cc(O)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1	1772576875	XTVRMKHCEYCLTN-UHFFFAOYSA-N	364.371	3.256	30	1	FGEF	
CC1(C)C=Cc2c(O)cc(O)c(C(=O)/C=C/c3ccc(O)c(O)c3O)c2O1	1772571449	PLSSIECJXDVQNQ-HWKANZROSA-N	370.357	3.295	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)[C@@H](C)CC)[C@H]12	2356696542	DKTRFHNKYAUGAY-NKKGCODLSA-N	362.422	3.183	30	1	FGEF	
Fc1cccc(C#Cc2nc3ncccc3nc2OCCN2CCCC2)c1	72181144	PFVGRKYNNDVZKN-UHFFFAOYSA-N	362.408	3.038	30	1	FGEF	
CC(C)N(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	36143515	YCWITRCBYBPYQM-NRFANRHFSA-N	368.477	3.433	30	1	FGEF	
C[C@@H]1N(C)C=CC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587336926	ANTCEAXKUKOBAM-DRAMBROLSA-N	367.376	3.046	30	1	FGEF	
COc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)cc1OC	587650432	LGSQNCOYYRDCCI-UHFFFAOYSA-N	356.403	3.127	30	1	FGEF	
COc1cc2oc(C)cc(=O)c2c(O)c1C[C@@H](C)C1=CC(=O)C[C@H](C)O1	13385313	GFQUJIAHKWWWGM-MNOVXSKESA-N	358.390	3.256	30	1	FGEF	biogenic,in-vitro
CCCNC1=C(N(C(C)=O)c2cccc(F)c2)C(=O)c2ccccc2C1=O	13519042	SAPBQULMOGDOGL-UHFFFAOYSA-N	366.392	3.469	30	3	FGEF	
O=C1C[C@@H](c2ccc(Cl)cc2)N2CCNC2=C1C(=O)Nc1ccccc1	642873	XBYBEPHKLYLOKK-INIZCTEOSA-N	367.836	3.109	30	3	FGEF	aggregator
CC(=O)O[C@H](CCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2)C(C)(C)O	26657949	CRWKMSGLHLLWBR-GOSISDBHSA-N	372.461	3.435	30	1	FGEF	
C=CC[C@]1([C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)C[C@@H](OC)C=CC1=O	2356426069	OLGNRSNISGEFFF-IEARMKQFSA-N	360.450	3.480	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=CC(=O)C([C@H](C)O)=C(C)[C@]3(CCC(=O)O)CC[C@]21C	2356476640	MHBCQMRLJQUUKQ-OZPJSICHSA-N	374.477	3.459	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H]([C@@H](C)O)C1=O	2356512074	MOMBVLIMWZDBMW-VFELSKCESA-N	373.493	3.068	30	1	FGEF	
C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)CC(C)=C[C@@H](C)C1	2356565032	MRDSIEAKMVLPRW-DWGQRSAZSA-N	364.482	3.116	30	1	FGEF	
CCOC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	73296263	NIPIUEYPZWURFS-LZVRBXCZSA-N	366.797	3.200	30	1	FGEF	
C[C@@H]1CN(c2cnccc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2	96272424	QPVKEBZIYBSOLB-NOCBQHASSA-N	364.493	3.207	30	1	FGEF	
CCOc1noc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880495	OGEGVHRZHVRTOC-UHFFFAOYSA-N	367.232	3.399	30	1	FGEF	
Cc1c([C@@]2(CC#N)c3cccc(F)c3CCN2[C@@H]2CCSC2)cnn1C	962706826	OTKJNFGUFGOBLH-FOIQADDNSA-N	370.497	3.389	30	1	FGEF	
C[C@](O)(CN1CCc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(Cl)c1	1857583674	BQJWQHYCIAFEIE-IBGZPJMESA-N	373.815	3.103	30	1	FGEF	
CC(=O)O[C@@H]1C=CC(C)(C)[C@@H]2CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]4[C@@]21C	2356342113	IWHCUIYQYFOMEF-XRCOOZQHSA-N	372.461	3.330	30	1	FGEF	
Cc1ccc(/N=C2\SCCCN2C(=O)C2=COCCO2)cc1Cl	24764830	UHIBRLTUWKCTGR-VLGSPTGOSA-N	352.843	3.490	30	1	FGEF	
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(C(C)C)=C[C@@H]2[C@]1(C)O)C(=O)O	2356520468	NWUAXPIRTNQKJH-CUDHKJQZSA-N	350.455	3.125	30	1	FGEF	
O=C(CCN1c2ccccc2Sc2ccccc21)N[C@@H](CS)C(=O)O	473119292	ANDUCBBZAFOUAO-LBPRGKRZSA-N	374.487	3.179	30	1	FGEF	
Nc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1	587888867	BUNSVQSIKGZZFN-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1[N+](=O)[O-]	587887960	DGMIXUDVMRQKDB-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
COc1ccc(N2C(=O)CN(Cc3ccc(C#N)cc3)C2=S)cc1Cl	1857642464	HMZULGXVOCEOFA-UHFFFAOYSA-N	371.849	3.354	30	1	FGEF	
N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2ccccc2oc1=O	1857765168	RUOSFTUGGGNXRD-UHFFFAOYSA-N	374.331	3.242	30	1	FGEF	
Cc1cc(=O)c(O)c([C@@H](O)c2ccc(C#Cc3cccc(F)c3)cc2)o1	1857771201	ASDDYQAIICEIDB-IBGZPJMESA-N	350.345	3.274	30	1	FGEF	
O=C(O)C(C(=O)C=Cc1cccc([N+](=O)[O-])c1)=C1SCCCS1	2356861072	QPOSJWPCUXXFFW-UHFFFAOYSA-N	351.405	3.343	30	1	FGEF	
CCN(CC)CCn1c(CC(C)C)nc2cc(/C=C/C(=O)NO)ccc21	72119880	MVTMTHYWTYFCGY-CSKARUKUSA-N	358.486	3.095	30	1	FGEF	
O=C1/C(=C/c2ccc(O)cc2)Oc2cc(OCCN3CCCC3)ccc21	299821778	MEGUATKXUVEUAO-MOSHPQCFSA-N	351.402	3.483	30	1	FGEF	
CCOC(=O)/C=C/c1c[nH]cc(C#Cc2cc(Cl)ccc2OC)c1=N	587908416	UWPCVIQQTMFEAK-RMKNXTFCSA-N	356.809	3.132	30	1	FGEF	
COc1ccc(N2C(=O)CS/C2=N/Nc2nncc3ccccc23)cc1	1772588982	WRXMYALXQGBBNT-RELWKKBWSA-N	365.418	3.101	30	1	FGEF	
COc1ccc(O[C@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccc(F)cc2F)cc1	7992593	JSKNNMKBTDEFDE-NASQRPILSA-N	372.367	3.088	30	1	FGEF	
N#Cc1ccc(N(Cc2ccc(O)c(C(F)(F)F)c2)n2cnnc2)cc1	28701917	FKYWDCFMCROKHI-UHFFFAOYSA-N	359.311	3.344	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(OCc3c[nH]cn3)c2)cc1	113413772	NMGFIUVBRYUQST-KRWDZBQOSA-N	373.456	3.456	30	1	FGEF	
C=CC[C@]1([C@H](C)[C@H](O)Cc2ccc(OC)c(OC)c2)C[C@@H](OC)C=CC1=O	2356495728	CHICGHALZFQFLW-OQYZPLRDSA-N	374.477	3.350	30	1	FGEF	
N#Cc1ncc(Nc2cc3ccccc3cn2)nc1OCC1CCNCC1	73219025	QDQRJZYRPZHPMO-UHFFFAOYSA-N	360.421	3.018	30	1	FGEF	
COc1cc(O)cc(/C=C/C(=O)CC(=O)/C=C/c2cc(O)cc(OC)c2)c1	139957166	ILJNPILUGMWAKM-GGWOSOGESA-N	368.385	3.370	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCC[C@@H](C(=O)O)C2)nc1	587908023	KJKKPCDBPRQVNV-MRXNPFEDSA-N	370.836	3.444	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCC[C@@H]3N)cc2)cc1	1772642741	QTAPOAIUZAWSEL-BDTNDASRSA-N	372.472	3.294	30	1	FGEF	
COc1ccccc1C/N=C(/NC#N)NCC12CC3CC(CC(C3)C1)C2	1772612202	SQIYLIDQJIZDBX-UHFFFAOYSA-N	352.482	3.428	30	1	FGEF	
O=C(O)[C@@H]1CCN(CCO/N=C/c2c(F)cccc2-c2ccccc2)C1	1857545239	XLCFBQPJXOKHPK-QLPFJNHISA-N	356.397	3.250	30	1	FGEF	
C=CC[C@@]12C[C@@]3(OCOC3=CC1=O)[C@H](C)[C@@H]2c1cc(O)c2c(c1)OCO2	2356337404	VDUSKXGWUNCQNY-WKMQOQAESA-N	356.374	3.017	30	1	FGEF	
C=C[C@]1(C)C[C@H](OC(=O)C=C(C)CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)C(=O)O	2356287015	BTMQCZIWDOXBJF-FJRPPFRQSA-N	374.433	3.205	30	1	FGEF	
CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2N)s1	28821897	VFCWKZFPARAKJK-CYBMUJFWSA-N	373.478	3.429	30	1	FGEF	
COc1cc(CCC(=O)C=CCCc2ccc(O)c(O)c2)cc(O)c1O	2356664432	UPIUHTOLSWSVFK-UHFFFAOYSA-N	358.390	3.208	30	1	FGEF	
N#C[C@H](C(N)=O)[C@H](S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	36901619	ZTUMRSFHUOBXAC-SCZZXKLOSA-N	357.279	3.017	30	1	FGEF	in-vitro
CN1C(=O)CN(/N=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C1=O	95572603	CLXUJIREYHYAQV-CNHKJKLMSA-N	352.177	3.481	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C[C@H](N=O)C(=O)O)ccc1O	587900288	LWDTXMSFKMZXIT-HNNXBMFYSA-N	359.765	3.216	30	1	FGEF	
CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/O)C[C@H]1[C@@H]2C(=O)OC	1772620700	AZMOSMZXKJAPQI-GSBAOENYSA-N	369.465	3.038	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1N	587892087	KNQOHFUDWIUWOQ-UHFFFAOYSA-N	366.223	3.007	30	1	FGEF	
C=CC[C@]1(CNC(=O)OCC)c2cccc(Br)c2CCN1C	963279320	GXNUIRJMKSHYNY-KRWDZBQOSA-N	367.287	3.455	30	1	FGEF	
CCc1ccc(/N=C2\S[C@]3(C[C@@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772576221	YGRNWIZRVOUDSG-UXSCGXGPSA-N	352.463	3.345	30	1	FGEF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1)C(=O)O	13737333	KMDATCKYERUNCW-SNRMKQJTSA-N	371.502	3.366	30	1	FGEF	
N#C[C@@H]1CCCN1C(=O)C1(NC(=O)OCc2ccccc2)CCCCC1	169329189	NVPBGSSWCATGCC-KRWDZBQOSA-N	355.438	3.130	30	1	FGEF	
O=C(NCC#CCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2	28710568	UPNMKDFJIDOHBC-UHFFFAOYSA-N	356.441	3.476	30	1	FGEF	
C=CC[C@@H]1CC=C(OC)[C@]2(OC)[C@@H]1O[C@@H](c1ccc3c(c1)OCO3)[C@@]2(C)O	2356760429	JIZRZKFBXUNTLD-DIQSIVMMSA-N	374.433	3.118	30	1	FGEF	
CC[C@H](C)Nc1ncc(C#Cc2ccc(C[C@H](C)NC(=O)OC)cc2)cn1	113413961	YKVSIAKDKRILNT-HOTGVXAUSA-N	366.465	3.374	30	1	FGEF	
CC=CC(=O)C[C@H]1C(=O)C=C[C@@]1(CCCCCCCC(=O)O)OC(C)=O	2356847491	OWTADLKGUKYLCP-FXAWDEMLSA-N	364.438	3.394	30	1	FGEF	
C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C/c1ccco1	33323880	IIEFQXYJVSDRSZ-NKKNEEGLSA-N	369.446	3.351	30	1	FGEF	
Cc1cc(N/N=C/c2ccc([S@](C)=O)cc2)c2cc3c(cc2n1)OCO3	84704177	ARXHRMHLQWCGHJ-DTNZZMPMSA-N	367.430	3.455	30	1	FGEF	
C=C1CC[C@H]2CC[C@@]34O[C@]3(C2(C)C)[C@](O)(C/C(C)=C/C(=O)C1)O[C@@H]4OC	238746225	WHHRTYNDXASKPJ-GLLXBTBPSA-N	362.466	3.267	30	1	FGEF	
N#Cc1ccc(OCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1	587191064	OOPJJFYIGSYEER-UHFFFAOYSA-N	372.388	3.073	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)ccc1F	587894710	WRXUEJNBTDIBGX-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
COC(=O)c1cnn([C@@H]2CCCCO2)c1C#Cc1cc(Cl)ccc1OC	587911613	LNWINNAUVCYUPR-SFHVURJKSA-N	374.824	3.431	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](CC(=O)O)C(=O)O	587901918	ZXFBZDVEPBQHKO-MRXNPFEDSA-N	358.777	3.391	30	1	FGEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCSCC1	204980462	NFTGRZFUMRXANG-UHFFFAOYSA-N	359.430	3.001	30	1	FGEF	
O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N/O	101142937	VJTWDKLJCDHHRX-RMHIUJNRSA-N	356.179	3.416	30	1	FGEF	in-vivo
CCOC(=O)c1c(N/C=C2\C=CC=C([N+](=O)[O-])C2=O)sc2c1CCC2	103756185	ZAEWAVQKCPGAQQ-MDZDMXLPSA-N	360.391	3.009	30	3	FGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356617384	BJEQCQQYHRYXQG-UVLLPENVSA-N	374.477	3.029	30	1	FGEF	
C=CC[C@@]12C=C(OC)C(=O)[C@@H]([C@H](c3ccc(OC)c(OC)c3)[C@H]1C)[C@H]2O	84153951	WHHWCIFCUMPODM-VVUBONQESA-N	358.434	3.090	30	1	FGEF	biogenic,in-vitro
COc1c(O)c2c3c(c1O)C(=O)[C@H]1C(=C3C(C)=CC2=O)O[C@@H](C)C1(C)C	238762737	XIMAORIDJQINRT-RTHLEPHNSA-N	356.374	3.218	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C)nc1OCc1nonc1C	587903246	NGLLWRZURKCWJC-UHFFFAOYSA-N	370.796	3.117	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C#N)n1	587882026	JSXUPLBGCPULSW-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@@H](OC(=O)/C=C(\C)CC)[C@H]12	254131939	ILNNCSSDKBHGFO-CWSVAUHQSA-N	374.433	3.494	30	1	FGEF	
C[C@@](O)(C(=O)Nc1ccc(/C(=N\O)c2ccccc2)cc1)C(F)(F)F	27851028	AKGFRDSBOYVRFR-LRSOKBAUSA-N	352.312	3.165	30	1	FGEF	
COc1ccccc1NC(=O)CSC1=CC(=O)c2ccccc2C1=O	28469209	OGPPKCPKSMFJIR-UHFFFAOYSA-N	353.399	3.330	30	1	FGEF	
C=C(C)[C@H]1Cc2c(c(C)c(O)c3c2OC[C@H](c2ccc(O)cc2O)C3=O)O1	2356674348	FBWHRIHSIVCMLS-GDBMZVCRSA-N	368.385	3.350	30	1	FGEF	
CC[C@]1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccsc2)C1=O	78274374	KGMLEMRKOHRCMR-KRWDZBQOSA-N	363.460	3.032	30	1	FGEF	
CCN1CCC[C@@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc(C)c2C)C1	49112652	BMVUXKYOODZALF-GNISGLHKSA-N	368.481	3.342	30	1	FGEF	
C/C(=N\Nc1nc2ccccc2[nH]c1=O)c1cc2cc(C)ccc2oc1=O	45374837	CQXSMERQTKCDQJ-FSJBWODESA-N	360.373	3.174	30	1	FGEF	
Cc1ccc2sn(/N=C/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)c2c1	40938585	OKRXISDULKYJEY-LZYBPNLTSA-N	358.335	3.070	30	1	FGEF	
C=CC[C@@]12C(=O)C=C(OC)[C@@]3(OC)[C@@H]1[C@@]3(C)[C@H]2c1ccc(OC)c(OC)c1	238744471	FTWXMNGOSVPJRM-CSEOROSGSA-N	370.445	3.498	30	1	FGEF	
CCCc1cn([C@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1	96904269	MWXIYHDEZKVYRT-HNNXBMFYSA-N	351.406	3.304	30	1	FGEF	
C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)/C(C)=C\COC(C)=O	238769978	WLEFIOFRLPLANA-BWSGSBQUSA-N	358.390	3.320	30	1	FGEF	
O=CC(C=O)c1ccc(-c2nc3cnc4ccccc4c3[nH]2)cc1[N+](=O)[O-]	587261731	HHSHOHCHFTXARC-UHFFFAOYSA-N	360.329	3.168	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(CO)=CC2=O	5762285	OOIYDCZXWGFDDL-VKUFQHAMSA-N	360.494	3.175	30	1	FGEF	
CCc1c(C)[nH]c(=O)c(N(C)C)c1C(=O)c1cccc(C[C@H](C)C#N)c1	28456796	WDZURWVRFCGUCX-ZDUSSCGKSA-N	351.450	3.245	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O	2356617385	BJEQCQQYHRYXQG-VXCZRNDOSA-N	374.477	3.029	30	1	FGEF	
COC1=C(C(C)C)C(=O)c2c(O)cc3c(c2C1=O)C=C/C(=N\O)C3(C)C	40835851	VAZRQQVHTFMATO-FYJGNVAPSA-N	355.390	3.462	30	1	FGEF	
N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccccc3)cc2)CCCCC1	13676328	ICDXQOKDWPJTHD-UHFFFAOYSA-N	361.445	3.426	30	1	FGEF	
COc1ccc(C/N=C/c2c(Br)ccc(C(=O)O)c2O)cc1	169699743	MLEJPWYJDGQQEC-GIJQJNRQSA-N	364.195	3.481	30	1	FGEF	
CCOC(=O)c1c(N/C=C2\C=CC(C)=CC2=O)sc2c1CCN(C)C2	100558194	YSJOHXGWGXMQPN-JLHYYAGUSA-N	358.463	3.294	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CS(C)(=O)=O)c(F)c1	587916489	NCORGZZUJHUWRI-UHFFFAOYSA-N	352.814	3.432	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]1CO	1772652561	WZICSIMRUIPWPG-AQNXPRMDSA-N	367.424	3.265	30	1	FGEF	
Cc1cc(C)c(N=c2[nH]c(Cl)nc(=Nc3ccc(C#N)nc3)[nH]2)c(C)c1	1857537252	SDJBZLAPYODLBJ-UHFFFAOYSA-N	365.828	3.048	30	1	FGEF	
CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/C)c1ccc(OC)cc1	103192862	WJVYVMZLTLLBOJ-MAGMUUGSSA-N	356.422	3.070	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@@H]2CCCC[C@@H]2N)cc1	72182266	JOYIXTYQPJJHQI-ZWKOTPCHSA-N	354.454	3.432	30	1	FGEF	
C[C@@H](C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)CC(C)(C)C	82064961	CLTSDXBRUBRBMX-DOTOQJQBSA-N	359.470	3.384	30	1	FGEF	
C=CCN1CCc2cc(O)c(OC)c3c2[C@@H]1Cc1cc(O)c(OC)cc1-3	143803344	VPVWVQIRMWIEAF-HNNXBMFYSA-N	353.418	3.423	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C/[C@@H]1C=CC(=O)[C@H]1C/C=C/CCCC(=O)O	238787516	RXYQCXVUMLSFHM-XDVXZVRBSA-N	350.455	3.027	30	1	FGEF	
CC[C@H](C)C(=O)O[C@H]1C[C@@]2(C)O[C@]23C[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@H]13	5924528	ZNGHAWGHVJXQJS-XDMDFCAASA-N	350.455	3.100	30	1	FGEF	
CO/C(=C\C(=O)c1ccc2c(c1)OCO2)c1c(OC)cc(OC)cc1OC	15274469	ITIDHIOFTQUBBQ-GRSHGNNSSA-N	372.373	3.311	30	1	FGEF	
CCCc1c(OCc2ccc(C(=O)NO)cc2OC)ccc(C(C)=O)c1O	27987450	UCOPVBDZNFJSJP-UHFFFAOYSA-N	373.405	3.254	30	1	FGEF	
CC[C@@H](C)C(=O)OC[C@H]1O[C@H]1c1ccc(OC(=O)C(C)C)c(OC)c1	85671167	PSKGEGCPRNMROV-JLZZUVOBSA-N	350.411	3.286	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)c1ccccn1	95898069	MYJKJHLNWUIKMG-PCCBWWKXSA-N	359.429	3.142	30	1	FGEF	
N#Cc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883181	ZQPBOUXTHHLNQO-UHFFFAOYSA-N	368.223	3.447	30	1	FGEF	
CC[C@H](C)C(=O)C1=C(O)[C@@](O)(C(=O)/C=C/C(C)C)[C@@H](CC=C(C)C)C1=O	1642676571	NSXFYBTVDGTYNT-SUCSMFFPSA-N	362.466	3.481	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1C[C@@H]2O	169337204	SZAHIEIJJDKFRX-RFJZQWIMSA-N	374.477	3.156	30	1	FGEF	
C=CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1	36476199	DAYZTFAZYTUMGD-BSYVCWPDSA-N	350.466	3.201	30	1	FGEF	
CN(CCC#N)c1nc(N(C)[C@@H]2C[C@@H]3CC[C@H](C2)N3C)nc2ccccc12	1911582070	BMJQOQNDCUAJRT-FVQHAEBGSA-N	364.497	3.041	30	1	FGEF	
C[C@@H]1CN(c2ccncc2C#N)CCN1C(=O)C12CC3CC(CC(C3)C1)C2	96272420	WHEMCEZISVNXFW-NOCBQHASSA-N	364.493	3.207	30	1	FGEF	
C[C@H](O)CCC[C@@H](O)/C=C\C1=C(C/C=C\CCCC(=O)O)C(=O)CC1	238787508	PPYRMVKHPFIXEU-IPWDSJPRSA-N	350.455	3.315	30	1	FGEF	
C=C[C@@]1(C)CC(=O)[C@H]2[C@H](O1)[C@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC[C@@]12C	253646569	PLFAZJPFLYHZOZ-PLSOZZDPSA-N	364.482	3.044	30	1	FGEF	
COc1cccc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880150	SBRBBGGSLHRHTJ-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(-n2cncn2)c1	587903747	OLHPXBUFFWYGTK-UHFFFAOYSA-N	353.765	3.027	30	1	FGEF	
Cc1c([C@@]2(CC#N)c3cccc(F)c3CCN2[C@H]2CCSC2)cnn1C	962706827	OTKJNFGUFGOBLH-MGPUTAFESA-N	370.497	3.389	30	1	FGEF	
Cc1nccc(-c2ccc(C(=O)N(C)C)cc2)c1C#Cc1ccc(N)nc1	202387629	XIMXXYLPAYTZQO-UHFFFAOYSA-N	356.429	3.136	30	1	FGEF	
COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)C[C@H](C)CC(C)(C)C)cc1	29397817	ZLXAYIGZHIXCJX-BBRMVZONSA-N	371.499	3.195	30	1	FGEF	
COC[C@H]1C(=O)O[C@H]2[C@H](O)/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]12	238751335	ZQXWIYRAINIQET-WLOZBFGFSA-N	364.482	3.166	30	1	FGEF	
NC(=S)N/N=C(/COc1ccc(Br)cc1)c1ccccc1	473111230	ACOVYUYEZZKPHW-JXAWBTAJSA-N	364.268	3.065	30	1	FGEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	676053	YJNYTLPDIHRBQK-YWJBVVMDSA-N	358.350	3.282	30	1	FGEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2c(F)c(F)cc(F)c2F)cc1	26475188	QKURJVFBNMJBHF-UHFFFAOYSA-N	362.304	3.266	30	1	FGEF	
CN1CCC[C@H]1COc1nc2ccc(N)cc2nc1C#Cc1ccccc1	64540941	AIPRBOBDHFUMQO-SFHVURJKSA-N	358.445	3.085	30	1	FGEF	
COC(=O)C1=CC[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C=O)[C@@]2(C)CCc1ccoc1	2356455581	YZNPCSMMMSRMAJ-WCUWYRCVSA-N	360.450	3.314	30	1	FGEF	
C=CC[C@@H]1C(OC)=C[C@H](OC)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@H]12	2356645101	FRQWCFJPKXZLQT-MQHLEHACSA-N	374.433	3.179	30	1	FGEF	
CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(CC4CC4)CCCCN3[C@H]2CO)cc1	95873560	DIZBDIPONFSNKR-TZRRMPRUSA-N	366.549	3.329	30	1	FGEF	
COC(=O)c1nn(C)c2cc(C#Cc3cc(Cl)ccc3OC)ccc12	587907388	LFDJVAZMXMJVOQ-UHFFFAOYSA-N	354.793	3.422	30	1	FGEF	
COc1ccc(S(=O)(=O)CCC(=O)c2coc3cc(C#N)ccc23)cc1	587278597	SRCZSMCUGQQGKT-UHFFFAOYSA-N	369.398	3.360	30	1	FGEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587883170	ZIWJXHTUBMOAJN-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c2nc3c(n2c1)CNCC3	587912405	HIOCVHSVYBJLRU-UHFFFAOYSA-N	351.837	3.350	30	1	FGEF	
COC(=CC(=O)c1ccc2c(c1)OCO2)c1c(OC)cc(OC)cc1OC	2356467898	ITIDHIOFTQUBBQ-UHFFFAOYSA-N	372.373	3.311	30	1	FGEF	
CC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(C)=O	7992535	OLDTWKJGJZXYRD-ACRUOGEOSA-N	370.445	3.154	30	1	FGEF	
CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ccccc3)cc2)C(=O)O1	28709380	QDZPTRZKXHSQAZ-UBIUBJKMSA-N	364.401	3.044	30	1	FGEF	
O=C(O)[C@H](CS)NCCC(=O)N1c2ccccc2C=Cc2ccccc21	103211979	DBQNDMNTFWQDOY-INIZCTEOSA-N	368.458	3.198	30	1	FGEF	
CC1=NN[C@@](C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)(C(F)(F)F)C1	28710438	KPYWWPHSQAGLAM-LBPRGKRZSA-N	364.249	3.186	30	1	FGEF	
CC(C)C[C@H](NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N	82065314	OKNHWIXHTPBABV-INIZCTEOSA-N	355.463	3.199	30	1	FGEF	
CCCCCCCCCCC(=O)C1(O)[C@@H](OC(C)=O)C=C[C@@H]1OC(C)=O	85976856	KPDNTYDVDDCAHZ-OALUTQOASA-N	368.470	3.251	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C2CCNCC2)nc1	587907971	JGDYSOFWKORUJQ-UHFFFAOYSA-N	369.852	3.082	30	1	FGEF	
COc1cc2c3c(c1)O[C@](CC#N)(c1cccc([N+](=O)[O-])c1)[C@@H](C2)C3=O	587430779	BSPZMZKLFHWCOQ-HNAYVOBHSA-N	350.330	3.160	30	1	FGEF	
COc1cc2c3c(c1)O[C@](C)(c1cc(C#N)c(S)nc1C)[C@@H](C2)C3=O	587452298	OBLKYIKNNUIBSJ-IFXJQAMLSA-N	352.415	3.222	30	1	FGEF	
COC1=CC(=CNn2cc(-c3ccccc3)[nH]c2=S)C=C(OC)C1=O	13120213	SJIYFXKAQOVBOQ-UHFFFAOYSA-N	355.419	3.283	30	3	FGEF	
C=CCOC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F	14943955	FNXHXOCZEHZZHH-QGZVFWFLSA-N	364.323	3.482	30	1	FGEF	
CO/N=C(\c1ccccc1COc1ccc(Cl)cn1)c1nccn1C	103192824	HPECENOLSJCDHI-OQKWZONESA-N	356.813	3.446	30	1	FGEF	
O=C(NCc1ccc2c(c1)OCO2)[C@@]1(CS)CCc2ccccc2C1	26173933	ZVSCHBGLHVDERE-FQEVSTJZSA-N	355.459	3.137	30	1	FGEF	
CC=C(C)C(=O)OC[C@]1(c2cc(OC)c(C)cc2OC(=O)C(C)C)CO1	2356447699	ATYKZBMNUSDZPQ-HXUWFJFHSA-N	362.422	3.300	30	1	FGEF	
CC(C)(C)CNc1nc(C#N)ncc1C#CCn1cnc(Cl)c1Cl	29051156	CZDVMEOSWMPNHD-UHFFFAOYSA-N	363.252	3.361	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)[C@H](C)[C@@H]2c2ccoc2)[C@@]23CCC=C(C)[C@H]2[C@H]1OC3=O	2356608545	BCTZJXALSWLTGA-DFYBVJKZSA-N	354.402	3.175	30	1	FGEF	
Cc1cc(C)c2cc(C#N)c(N3CCN(C(=O)c4ccccn4)CC3)nc2c1	84618281	SMQZMQWYDWHNGJ-UHFFFAOYSA-N	371.444	3.081	30	1	FGEF	
CC[C@@H]1OC=CC(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587830470	FKSXIKCEJSXDKZ-RWJJJZRFSA-N	354.219	3.209	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Cl)n1	587889954	HSCIPTACWBWYPR-UHFFFAOYSA-N	354.624	3.147	30	1	FGEF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586962165	BLVJWSMHNXCSHB-CQSZACIVSA-N	350.407	3.354	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2nccc2c1	587890905	GACNNDGLNQRVJQ-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
C=CCCCCC[C@H](O)[C@@H](OC(C)=O)[C@H](C#CC#CCCC)OC(C)=O	2356381609	SIDIOVOTCJLDKL-PCCBWWKXSA-N	362.466	3.154	30	1	FGEF	
C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OC)c23)ccc1F	218979766	WWKYFKYUXOUHFG-UHFFFAOYSA-N	354.341	3.065	30	1	FGEF	
CC(C)[C@@H](NC(=O)c1cnoc1C(C)(C)C)C(=O)c1ccc(C#N)cc1	84706272	KUOPDXDRBGFUSS-MRXNPFEDSA-N	353.422	3.481	30	1	FGEF	
O=C(NO)c1ccccc1S(=O)(=O)c1ccc(-c2ccccc2)cc1	45286537	WQRJSSRVHCJAKB-UHFFFAOYSA-N	353.399	3.305	30	1	FGEF	in-vivo
C#CCNC[C@H](O)COc1ccc(-c2ccc(Br)cc2)cc1	96934640	KWAPKFHAFXQNME-KRWDZBQOSA-N	360.251	3.079	30	1	FGEF	
COC(=O)c1nn(C)c2ccc(C#Cc3cc(Cl)ccc3OC)cc12	587908587	CDINYWAASXXTHC-UHFFFAOYSA-N	354.793	3.422	30	1	FGEF	
Nc1c[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=S	587897210	WYDTXCTWQCSJOT-UHFFFAOYSA-N	366.273	3.344	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1cccc(OC)c1OCC#N)[C@@H](C2)C3=O	587431086	YQNJVURIBFQKMM-IFXJQAMLSA-N	351.358	3.095	30	1	FGEF	
O=C(NO)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)nc1	169349126	FJGYONGLDTWBIF-UHFFFAOYSA-N	363.204	3.419	30	1	FGEF	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NNC(N)=S)CC[C@@H]12	2356734036	MOQTVGQHEGMMDS-BVBVUKCESA-N	361.555	3.499	30	1	FGEF	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC[C@H]2C(=O)CO	2356737115	VZGSPZGMIIYFIV-SECQQYICSA-N	360.494	3.057	30	1	FGEF	
O=C(N[C@@H]1CC=CCN(O)C1=O)c1ccc(Oc2ccc(Cl)cc2)cc1	73141927	GXKVUIPBWQPVAL-QGZVFWFLSA-N	372.808	3.408	30	1	FGEF	
N#Cc1cccc2c1OC[C@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2	49037610	DKKOUYUCRMLUSE-OAHLLOKOSA-N	368.400	3.192	30	1	FGEF	
N#Cc1cccc([C@@H](c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1	95555002	BODHDTKMCNGJSG-NRFANRHFSA-N	354.413	3.228	30	1	FGEF	
Cc1ccc(C(=O)/C=C\c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1	587965960	QZEMOUQIZPKELB-QXMHVHEDSA-N	369.446	3.018	30	1	FGEF	
CCCC[C@@]1(CC#N)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21	962630033	HCJXBCVQZCQXPS-ZBFHGGJFSA-N	356.344	3.483	30	1	FGEF	
O=C1C(Nc2ccccc2)=C(N2CCSCC2)C(=O)c2ccccc21	169304052	KGFKHCFXZUTLCR-UHFFFAOYSA-N	350.443	3.438	30	1	FGEF	
CC1(C)Cc2ccccc2C(/C(=N\Nc2cccc(Cl)c2)C(N)=O)=N1	102653185	VTVDTICTXMGUGN-JJIBRWJFSA-N	354.841	3.417	30	3	FGEF	
CO[C@]12CCCCC[C@@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26957828	PBSONSFVCGCTGW-SCWZCIOZSA-N	360.498	3.213	30	1	FGEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@@H]2OC2(C)C)CO)[C@H]1C(=O)OC	2356792482	JTIPDVOYPRPEKX-DLUQJKKWSA-N	364.482	3.166	30	1	FGEF	
CC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(cc1O)OCO2	238764637	MXKITJHCVTUMHP-GZTJUZNOSA-N	374.309	3.164	30	1	FGEF	
CCOc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587887828	AXWBUTBAKJARSY-UHFFFAOYSA-N	363.244	3.498	30	1	FGEF	
C[C@@H]1/C(=N/OCCN)CC[C@@]2(C)[C@H]1C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	13525373	YDWCRPBKXOAXDZ-WBKGZHDISA-N	374.525	3.355	30	1	FGEF	
CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCC#N	4152780	JPMGRQZJCBBVCO-AZUAARDMSA-N	363.417	3.207	30	1	FGEF	
CCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1	38147652	DUJZPCQRFNSYIL-BSYVCWPDSA-N	352.482	3.425	30	1	FGEF	
COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Br)=C3)cc1	72176492	RYPMRLNFYNXBMQ-UHFFFAOYSA-N	361.147	3.020	30	1	FGEF	
COc1ccc(CNc2nc(C#N)nc3c2NCN3Cc2ccccc2)cc1	40429802	LUDWPKFXJCYONF-UHFFFAOYSA-N	372.432	3.359	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]21C	261494607	KTYQBYVMFWLJBV-AHWNRNBTSA-N	360.494	3.055	30	1	FGEF	world
CN1C(=O)C(c2ccc3c(c2)OCO3)=C(c2ccccc2)C12C=CC(=O)C=C2	473128626	DCHNAPOLCQAIIO-UHFFFAOYSA-N	371.392	3.232	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc3oc4cc(O)ccc4c3c(=O)c2c1O	85999598	WBECQCVTKDJJNI-GFCCVEGCSA-N	368.341	3.289	30	1	FGEF	biogenic
C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC)c1	1857644685	FIAJLLVZMIFOBX-UHFFFAOYSA-N	363.413	3.316	30	1	FGEF	
C=CCn1c(SCC(=O)N2CCCC2)nc2c3ccccc3nc-2c1O	101881313	RMRSRBABOPWYDD-UHFFFAOYSA-N	368.462	3.142	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(OCCC(C)C)nc2)cc1	113412096	BTZPAGYVEDLGIP-QGZVFWFLSA-N	365.477	3.368	30	1	FGEF	
COc1cc2c(C#CCCO)c(-c3ccsc3)oc(=O)c2cc1OC	61969101	LUKFWAQMIKHYLY-UHFFFAOYSA-N	356.399	3.273	30	3	FGEF	
C=C(C(=O)OC)[C@@H]1C[C@H]2O[C@H]1C(=O)[C@@H](C)CCCC(C)=CCC[C@@]2(C)O	2356808271	YPPLIGVHRCUXEZ-QETOGLDISA-N	364.482	3.356	30	1	FGEF	
COC[C@H](C)N/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1	72103276	VQHJMMNTSCLSQS-QMMMGPOBSA-N	373.306	3.191	30	1	FGEF	
C[C@H]1CCC[C@H](C)N1C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43020883	WKKHOWMSVUDXPK-ZWSRPAGUSA-N	365.861	3.369	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)nc(F)c1	587895686	JMKBMNDERIZKPN-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
CCOC(=O)C[C@@]1(c2cccc(C#N)c2)CC(=O)c2cc(C)cc(N)c2O1	587387392	QZEOXZPISGWQRL-OAQYLSRUSA-N	364.401	3.263	30	1	FGEF	
COc1cccc2ccc(CNCc3ccc(/C=C/C(=O)NO)cc3)nc12	1772654167	ZMWPTNMSXRXPFI-FMIVXFBMSA-N	363.417	3.052	30	1	FGEF	
C=C(C)COCn1c([C@@H](F)c2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O	169328316	ZKGZNAAXKZWKJV-KRWDZBQOSA-N	360.429	3.325	30	1	FGEF	
N=C(N)N/N=C/c1cccc(/C=C2/C(=O)Nc3c2ccc2ccccc32)c1	1857558000	OUKYIMDMFBNQJX-JGYDOUFFSA-N	355.401	3.149	30	1	FGEF	
CCCCCC#Cc1ccc(-n2ncc(/C(C)=N/NC(=N)N)c2C)cc1	1857614919	TUGHDGBCYPULMT-BUVRLJJBSA-N	350.470	3.320	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N[C@@H](C)C3CC3)nc2)cc1	113412440	OPOODBIZLKBNKL-HOTGVXAUSA-N	362.477	3.154	30	1	FGEF	
Cc1cc(Nc2nc(N[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1	45256597	FLYNZEXUURBXAW-SNVBAGLBSA-N	352.377	3.139	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2ccccc2)C1	95593217	SAEZFHUKROHNHJ-CKMDTHJYSA-N	351.450	3.074	30	1	FGEF	
Cc1cn(CCn2cnc(-c3cncs3)c2-c2ccc(C#N)cc2)nn1	299859454	HXWRSUHPEAKYQN-UHFFFAOYSA-N	361.434	3.145	30	1	FGEF	
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@@](O)(CC(C)=CC(=O)C1)O[C@H]4OC	2356331308	WHHRTYNDXASKPJ-FTYIMXBMSA-N	362.466	3.267	30	1	FGEF	
NCCCCNCCCCNCCCC/N=C1/CCCc2ccccc2N1	64436713	XNEOPXMCNSBRLJ-UHFFFAOYSA-N	373.589	3.312	30	1	FGEF	
O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2cnncc21	28881061	KMCAYCDPTZPFAO-UHFFFAOYSA-N	364.586	3.181	30	1	FGEF	
O=C(CCC1=CCCN(CCCCc2ccc(Cl)cc2)C1=O)NO	64527358	OIGWRWVUPJWCSK-UHFFFAOYSA-N	350.846	3.107	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@H](OC(=O)[C@@H](C)CC)[C@H]12	35979436	SVXWZIOAARZZFZ-XZNUQZSUSA-N	350.455	3.171	30	1	FGEF	
COc1ccc(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O	84741634	IHODBLXHAROQKH-FPLPWBNLSA-N	359.378	3.235	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1CN	587877731	SZAHNUYLXTWOBJ-UHFFFAOYSA-N	361.272	3.471	30	1	FGEF	
CCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1	587899691	BXGVFEXHKYWYJI-UHFFFAOYSA-N	358.781	3.406	30	1	FGEF	
CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)NC(=S)N1	1857535094	WJMINMLYWDSHSO-QGZVFWFLSA-N	352.415	3.091	30	1	FGEF	
Cc1ccc2c(c1)N1C(=O)OC[C@H]1CCN(C(=O)c1ccc(C#N)cc1)C2	2356290236	MKDIWGDWYHQSSR-GOSISDBHSA-N	361.401	3.238	30	1	FGEF	
COC(=O)C=C(C)CC[C@@H]1[C@](O)(C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C	2356420637	JAORBPJWIWGMKD-JDYRRTIPSA-N	366.498	3.029	30	1	FGEF	
COc1ccc2c(c1)N(CCCCCC(=O)NO)C(=O)c1ccccc1N2	66114211	UJAZVKGICDEVDB-UHFFFAOYSA-N	369.421	3.465	30	1	FGEF	
O=C(/C=N/O)c1cccnc1OCC1CCN(Cc2ccccc2)CC1	146126727	RCSBOOYHQLGZGL-LPYMAVHISA-N	353.422	3.015	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CNO	587879494	RLIAIXQOMONPER-UHFFFAOYSA-N	363.244	3.183	30	1	FGEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587191863	SPTOMOJZEWBURG-SECBINFHSA-N	353.294	3.391	30	1	FGEF	
N#Cc1cc(Cl)c2[nH]c(COc3ccc([N+](=O)[O-])cc3C=O)nc2c1	587270415	XJLCOYVODMXSDB-UHFFFAOYSA-N	356.725	3.388	30	1	FGEF	
N#CCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1	14966843	XTYXVKODEATOOO-CYBMUJFWSA-N	367.268	3.236	30	1	FGEF	
CC[C@@H](C)C(=O)Nc1cc(N)c2c3c(cc(C(=O)C=COC)nc13)C=N2	2356646984	WGPMNZOTJNILRT-SNVBAGLBSA-N	352.394	3.208	30	1	FGEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@@H]2OC2(C)C)CO)[C@@H]1C(=O)OC	2356792481	JTIPDVOYPRPEKX-BWZHCXAASA-N	364.482	3.166	30	1	FGEF	
CC(C)CCc1nc2cc(/C=C/C(=O)NO)ccn2c1CNC(C)(C)C	143472182	LBPDFIPCNOCLIS-VQHVLOKHSA-N	358.486	3.330	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1C#N	95898265	NYKFFZXKZNVNOG-ZCNNSNEGSA-N	367.424	3.265	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO	95898269	NYKFFZXKZNVNOG-HSALFYBXSA-N	367.424	3.265	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C#N)c([N+](=O)[O-])c1	587903884	SXJQCLJIVNCRSC-UHFFFAOYSA-N	357.709	3.436	30	1	FGEF	
CCCOc1cccc(O)c1-c1cc([C@@H]2CCCNC2)c(C#N)c(N)n1	28332396	MOMLCJXOIMMUMB-CYBMUJFWSA-N	352.438	3.164	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N3CCCC3)cc2)cc1	113409198	MDOIMSPEAUCCML-GOSISDBHSA-N	374.484	3.390	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCCC(C)C)nn2)cc1	113411003	GHSWRGUAKKODRZ-QGZVFWFLSA-N	365.477	3.368	30	1	FGEF	
CC1=C2C(=CO[C@H](C)[C@@H]2C)C(=O)C(Cc2c(O)c(C)c(C)oc2=O)=C1O	2356324380	QVWPVQXEWODGHP-GZMMTYOYSA-N	358.390	3.155	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)C=C(C)C[C@H]2C=C(C(=O)O2)[C@@H]2O[C@@H]12	2356807857	YFPUHQUQZLYUPJ-LSOMNZGLSA-N	370.401	3.227	30	1	FGEF	
CCC(C)(C)N/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1	72185861	YQIYBDYNAFOJAU-UHFFFAOYSA-N	366.425	3.369	30	1	FGEF	
C=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@@H](O)CC=C	95571149	PBHMXJVEZSAGND-XHERKDLZSA-N	354.487	3.050	30	3	FGEF	
C=C1[C@H]2CC[C@@H]3[C@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]3(C2)[C@@H]1O	257406333	DKUYNSVJKKPQRW-CBFNASPHSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C#Cc3cncnc3)cc1)O2	587394543	HCSPGBZUCPJEOL-NRFANRHFSA-N	355.397	3.474	30	1	FGEF	
COC1=C(C)C(=O)/C(=C2\ONC(C)=C2c2cnn(-c3ccccc3)c2)C=C1	104019634	KINDLXZPYQLIQF-FXBPSFAMSA-N	361.401	3.452	30	3	FGEF	
O=C(O)C[C@@H]1S/C(=N\N=C\c2ccccc2F)N(c2ccccc2)C1=O	29038236	NWLJFJJMXNJHFS-CTFZSEFBSA-N	371.393	3.139	30	1	FGEF	
Nc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3C1=O)C(=O)N2	34633949	DZLPPYFWEOZTEY-YPKPFQOOSA-N	356.179	3.003	30	1	FGEF	
CCCN(CCC)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	42921042	PMCAJNCIVVEHKO-SFKFPXOQSA-N	353.850	3.228	30	1	FGEF	
C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4[C@H](CO)C[C@@H]3[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1	261084172	CGXAYJDPWPSYLD-SOCCBAAJSA-N	370.489	3.278	30	1	FGEF	
CNc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N	587881089	MNOHZMOAKFTHNZ-UHFFFAOYSA-N	362.260	3.328	30	1	FGEF	
O=C(c1ccc([N+](=O)[O-])o1)N1CCC(=NOCc2ccc(F)cc2)CC1	1857651682	GCLQMMBLUFGDSJ-UHFFFAOYSA-N	361.329	3.136	30	1	FGEF	
CC1(C)OC(=O)C(C(=O)c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1	26957456	SBPBUYQZVFIIBK-UHFFFAOYSA-N	370.426	3.062	30	1	FGEF	
O/N=C(/c1cccnc1OC1CCC1)N1CCN(c2ccc(F)cc2)CC1	72186205	LTPFKLMUXHPIOR-NMWGTECJSA-N	370.428	3.110	30	1	FGEF	
CCC(=O)C1=C(OC(C)=O)[C@H]2Cc3c(n(C)c4ccccc34)[C@@H](C1)N2C	31829785	CHQJLOOUPOTVOL-QZTJIDSGSA-N	352.434	3.276	30	1	FGEF	
O=C1/C(=C/c2ccc(F)cc2)CS(=O)(=O)C/C1=C\c1ccc(F)cc1	299831613	DDCLVAVYBCIVNX-KAVGSWPWSA-N	360.381	3.429	30	1	FGEF	
COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587893962	MAJXYNXHSMELPJ-UHFFFAOYSA-N	367.207	3.247	30	1	FGEF	
CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1OC(=O)OCC	13783110	LMEOATCLLZCZND-SQNIBIBYSA-N	374.389	3.077	30	1	FGEF	
Cc1ccc(C2=CC(=O)/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)O2)cc1	2492230	PSCWBNILTDVWQC-XTQSDGFTSA-N	373.412	3.463	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27429358	RKHXSEWVQGJCRM-OLOCUOQDSA-N	358.526	3.426	30	1	FGEF	
CO[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@@H]1C(C)=O	2356526760	KPWAREUOOKDAJN-BCPIKXHLSA-N	358.478	3.095	30	1	FGEF	
CCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1O	136337151	FAHBANVBZSJAMI-HOJAQTOUSA-N	354.487	3.460	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCNCC2)c(C)c1	587903827	QOIKSJCCLKZAFU-UHFFFAOYSA-N	368.864	3.102	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](CCOc1ccc(C#N)cc1OC)[C@@H](C2)C3=O	587430941	WTCSDMPBTXTGCN-CVEARBPZSA-N	365.385	3.161	30	1	FGEF	
CCOC(=O)C[C@]1(c2ccc(C#N)cc2)CC(=O)c2cc(C)cc(N)c2O1	587386901	MQMIZDCLQDOTJU-NRFANRHFSA-N	364.401	3.263	30	1	FGEF	
CC(C)OC(=O)[C@H]1O[C@@H](CCCCOCc2ccccc2)[C@@H](C)[C@@H]2O[C@H]12	169300799	CFKIBUQVPQUOLY-HTDHLNIYSA-N	362.466	3.496	30	1	FGEF	
CC(C)C[C@@H](C(=O)NCC#N)c1ccc(NC(=O)Nc2ccncc2)cc1	59701530	GFUJYZHGKPYNJP-GOSISDBHSA-N	365.437	3.495	30	1	FGEF	
CCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O	101329327	ZSFJFGMEIFARPT-DOTOQJQBSA-N	358.475	3.362	30	1	FGEF	
C/C(=N/Cc1cccnc1)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1O	104102141	KBALTHQXRCHNFU-NDENLUEZSA-N	351.366	3.199	30	1	FGEF	
C[C@@H](Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1)NC(=O)C1CC1	113414086	LSTMBRAASWWFBH-INIZCTEOSA-N	374.488	3.298	30	1	FGEF	
COC[C@@H]1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@@]1(C)CCC=C(C)CCC=C(C)[C@H]2O	2356466988	ZQXWIYRAINIQET-BFMMEKFXSA-N	364.482	3.166	30	1	FGEF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1C[C@H](O)C(C)(C)O2	2356636961	BLZMHRPUJFCGIJ-IBGZPJMESA-N	354.402	3.371	30	1	FGEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NCc1cccc(Oc2ccccc2)c1	35269789	WLBCVWIAECPTBK-GOSISDBHSA-N	356.422	3.263	30	1	FGEF	
CC(C)(C)N/C(O)=N/S(=O)(=O)c1ccccc1N[C@@H]1C[C@H]2CC[C@@H]1C2	71317392	XCVYWQFNBIOPIX-GZBFAFLISA-N	365.499	3.278	30	1	FGEF	
CC1=CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C=CC4=O)c2O)C1=O	238788750	MUWKCPONEOLKJU-UHFFFAOYSA-N	360.321	3.025	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCN(C)CC2)c1C#N	587899718	GDFYLERANQSXRW-UHFFFAOYSA-N	365.864	3.372	30	1	FGEF	
O=C1N[C@H](c2cncc(C#C[C@@H]3CCOC3)c2)[C@@H](c2cccc(F)c2)O1	1772636167	VUHCVLSRHNRKFJ-UPRAQXHNSA-N	352.365	3.131	30	1	FGEF	
CN(C)c1ccc([C@@H]2[C@@H]3C=C[C@@H](C3)[C@@]2(C#N)C(=O)O)c(Br)c1	5569580	XTYSSMRBGBHTIB-PPKUODPHSA-N	361.239	3.399	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356449788	YGPVSWCRLPDKIL-BBWFWOEESA-N	360.406	3.103	30	1	FGEF	
Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1ccc4ccccc4n1)C3=CC2=O	100956561	XWVRYQHKFGMMAD-JLCFBVMHSA-N	355.397	3.365	30	1	FGEF	
COC12C[C@H]3C[C@@H](CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2	103130947	YBXQVTGMNZXSQF-CDEWLYGUSA-N	356.466	3.033	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](O)C1	14682099	MNRPADZXFBZZNX-LAKGBWAGSA-N	372.417	3.077	30	1	FGEF	biogenic
COc1ccc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1O	140223583	JPUDEIBVUZNDCK-KYPMKJFLSA-N	368.385	3.370	30	1	FGEF	
CC(C)NC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO	95898142	GQNJFXBZXQABNJ-HSALFYBXSA-N	367.424	3.263	30	1	FGEF	
CCOC(=O)CN1C=CC(=C(O)N=N/C=C2/C=C(Cl)C=CC2=O)C=C1	377805989	BGFHGQDKPPPKAE-LGCSYLAASA-N	361.785	3.260	30	1	FGEF	
COc1ccc(C=NNc2nc(O)cc(-c3ccccc3)n2)cc1OC	299807592	JDYMFINQXQYHJL-UHFFFAOYSA-N	350.378	3.312	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c12	586912570	HOLGNOALRMIVLA-UHFFFAOYSA-N	354.797	3.285	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1N1CCN(C)CC1	587901454	DCOGSFPRCVZWJR-UHFFFAOYSA-N	355.869	3.082	30	1	FGEF	
COc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1C#N	13759869	DPORODINTNAGAM-UHFFFAOYSA-N	364.833	3.283	30	1	FGEF	
COc1c2c(c(C(C)(C)[C@H]3CO3)c3oc(=O)ccc13)OC(C)(C)[C@H]1O[C@H]21	169298180	VWOFNMIGHNNDCW-YZOQQBSESA-N	358.390	3.089	30	1	FGEF	
C[C@H](O)CCC[C@H](O)C=C[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O	2356560306	RXYQCXVUMLSFHM-MHORFTMASA-N	350.455	3.027	30	1	FGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(COC(C)=O)[C@@H]1C[C@@H]3O	238742818	FOSUPIBQARPELG-SFPMRMGKSA-N	362.510	3.460	30	1	FGEF	
CCCCCCC/C=C/C(=O)N1[C@H](CC(C)C)C(=O)[C@H]([C@H](C)O)[C@H]1O	253761208	USPHRMIDXYGOBA-ZROYPQEMSA-N	353.503	3.045	30	1	FGEF	
C=C[C@@H](O)c1ccc(O)c(-c2cc(CCC)ccc2OS(=O)(=O)O)c1	1857771263	SJVIRHYBKCJPOU-MRXNPFEDSA-N	364.419	3.413	30	1	FGEF	
CCCCC[C@H]1C(=O)C(I)=C[C@H]1CC(=O)OC	101562125	WZDCVTXXWFPFNM-VHSXEESVSA-N	350.196	3.264	30	1	FGEF	
Cc1cccc(Nc2ccc(C#N)cc2S(=O)(=O)NC(=O)NC(C)C)c1	96272701	LYVBAATUDFQMCH-UHFFFAOYSA-N	372.450	3.007	30	1	FGEF	
C=CCn1c(=O)c(N/N=C/c2c(OC)cccc2OC)nc2ccccc21	96933306	HSVWAVFKLYCKAA-FYJGNVAPSA-N	364.405	3.046	30	1	FGEF	
C#CCOC(=O)Nc1ccc(C)cc1-n1cnc(-c2ccc(OC)cc2)n1	299834479	LMAFJQZLILIHQN-UHFFFAOYSA-N	362.389	3.433	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C)C(=O)O)c(C=O)c1	587902188	NLKUNUCEJSYSJQ-GFCCVEGCSA-N	358.777	3.413	30	1	FGEF	
N#Cc1ccccc1[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963240635	ZAWVIZUYHPGPJU-JTHBVZDNSA-N	369.424	3.359	30	1	FGEF	
COc1ccc(C(=O)NCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC	1857598901	GADZEHYMQXLAKQ-BKUYFWCQSA-N	350.459	3.374	30	1	FGEF	
C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)sc2c1	1857610757	PCJILSIZDCUKAF-UHFFFAOYSA-N	365.414	3.443	30	1	FGEF	
COc1cc(/C=C/C(O)=C/C(C)=O)cc([125I])c1O	101066314	SXWYVEBLGNHGFC-LKXWIWDTSA-N	358.148	3.050	30	1	FGEF	
CC(C)(Cc1cc2ccccc2[nH]1)NC[C@H](O)COc1ccccc1C#N	28564464	AXRVCNULDRURKD-IBGZPJMESA-N	363.461	3.390	30	1	FGEF	
COC(=O)C(=NNc1ccccc1OC)c1cc2c3c(cccc3n1)CC2	587211019	JWAWNFGCQIMJOD-UHFFFAOYSA-N	361.401	3.331	30	1	FGEF	
O=CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884155	GSUBHTXHWKWXRY-UHFFFAOYSA-N	374.223	3.085	30	1	FGEF	
O=c1c2sccc2nc(SC/C(O)=N/C[C@@H]2CCCO2)n1C1CC1	2932287	AYHKXRSWCSLWOV-NSHDSACASA-N	365.480	3.021	30	1	FGEF	
C=CCn1c(=O)c2cc(OC)c(OC)cc2c2c(=O)[nH]c3ccccc3c21	66251773	BWIGKWUEOZTELR-UHFFFAOYSA-N	362.385	3.199	30	1	FGEF	
CC(C)C[C@H](C(=O)NO)C(=O)NCc1cccc(Oc2ccccc2)c1	35269784	WLBCVWIAECPTBK-SFHVURJKSA-N	356.422	3.263	30	1	FGEF	
CC#Cc1cncc(-c2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c1	226076692	PYKIYRAPQBZWOP-XAUMDUMWSA-N	371.362	3.453	30	1	FGEF	
C=CCC[C@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@H](O)CC=C	95566619	PBHMXJVEZSAGND-ZKKRRBOZSA-N	354.487	3.050	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(-n2cccn2)c([N+](=O)[O-])c1	587908724	AJTLYMZBOCBAIY-UHFFFAOYSA-N	354.753	3.237	30	1	FGEF	
C=C(COC(=O)CC(C)C)[C@H]1O[C@H]1c1c(OC)ccc2ccc(=O)oc12	13372818	MRAPDOUDLFGIQM-QUCCMNQESA-N	358.390	3.387	30	1	FGEF	biogenic
COc1cc2c(cc1[C@H]1C3=C(CC(C)(C)CC3=O)OC(=N)[C@@H]1C#N)OCO2	169688957	PYNVRHKAOWCENQ-PIGZYNQJSA-N	368.389	3.298	30	1	FGEF	
CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2ccccc2)c(C(=O)OC)c1	169725488	SOWPJUQOVUWIQS-QGZVFWFLSA-N	350.374	3.198	30	1	FGEF	
C=C1C(=O)OC[C@H]1[C@H](O)c1cn(C(=O)c2ccco2)c2ccc(Cl)cc12	1857603725	SXNSCNUEBNCBLL-RHSMWYFYSA-N	371.776	3.339	30	1	FGEF	
CCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O	101329325	ZSFJFGMEIFARPT-WBVHZDCISA-N	358.475	3.362	30	1	FGEF	
COC(=O)C1=CC(=O)C=C2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C	28124337	WJYJCHPOVKJRBQ-ACRWPFGISA-N	370.401	3.299	30	1	FGEF	
C=CCOC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587592994	BPQCDMXGSRKUCC-XLIONFOSSA-N	354.358	3.232	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](CC(=O)O)C(=O)O)cc1	587905887	LURSHKWBAGWGFA-INIZCTEOSA-N	358.777	3.391	30	1	FGEF	
O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2c(F)cccc2F)C1	1857577592	RYHSBRZNTUWVRX-GIEPYWIESA-N	374.387	3.389	30	1	FGEF	
C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C	59586920	HZOCXUMZNWMUHM-KKTCNXALSA-N	356.418	3.093	30	1	FGEF	biogenic,in-vitro
O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCc1ccncc1	66079580	MPPHAVDCUHKXJP-UHFFFAOYSA-N	352.393	3.320	30	1	FGEF	
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@]1(C)O)C(=O)O	2356549485	DALKZRGHPUNZEX-CUDHKJQZSA-N	350.455	3.269	30	1	FGEF	
COC(=O)C1=CCCC(C)=C[C@@H]2OCC(CO)=C2CC[C@]2(C)O[C@@H]2CC1	2356799648	UQVDHAYFSFQFLQ-ZVDOUQERSA-N	362.466	3.232	30	1	FGEF	
Cc1cc(C)c(C#N)c(SCCNC(=O)COc2ccccc2C)n1	61943415	WNIFDEXDBJKHDB-UHFFFAOYSA-N	355.463	3.166	30	1	FGEF	
NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(F)c1F	45369168	FKKLXSBMBXISMC-UYRXBGFRSA-N	370.222	3.313	30	1	FGEF	
CCC#CCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccccc2C)n1	82073445	LVRVXEJOPGPXQB-GOSISDBHSA-N	366.417	3.211	30	1	FGEF	
C=CC[C@]12CC=C[C@@H](O)[C@]1(OC)O[C@@H](Cc1ccc3c(c1)OCO3)[C@@H]2C	238733710	QHESFLLVIBCLKF-LZLVWJQASA-N	358.434	3.219	30	1	FGEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2/C1=[N+](\[O-])CC	28955854	VXGHOKQYVZPDMX-LSDHQDQOSA-N	351.402	3.393	30	1	FGEF	
CCCCN1C(=O)[C@@H](C(=O)OCc2ccccc2)CC2=C1CCCC2=O	61942732	LFUDNVFZYZHELJ-KRWDZBQOSA-N	355.434	3.386	30	3	FGEF	
N#Cc1ncc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)s1	587020476	BKGMLVUJCUGMBO-UHFFFAOYSA-N	350.157	3.229	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CCO	587879310	NXMKDVOQVRNUQM-UHFFFAOYSA-N	362.256	3.239	30	1	FGEF	
N#C[C@H](F)[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962898959	GKBNDXNHMFRGSK-MPGHIAIKSA-N	362.763	3.183	30	1	FGEF	
N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1	1772607058	FWFRCBVHICSRCR-YKNXMEGYSA-N	371.238	3.162	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c(OC)c1	1857534692	OMYLBRKGEZTMGC-RMKNXTFCSA-N	352.434	3.010	30	1	FGEF	
COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCO)C2=O)cc1	28871105	USXKJRTZMISPKI-CJGMICOPSA-N	354.431	3.292	30	1	FGEF	
CN1C(=O)/C(=C2\Nc3ccccc3C2=O)c2ccc(Br)cc21	100374815	RBYWETVUXRVTTJ-PFONDFGASA-N	355.191	3.445	30	1	FGEF	
COc1cc(NC(=O)CCCCCCC(=O)NO)ccc1-c1cnco1	28870043	ZAYLUWNMUDXEOV-UHFFFAOYSA-N	361.398	3.135	30	1	FGEF	
C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccccc3)CC2)cc1	61908516	QPPIQTURFDWDMA-QFIPXVFZSA-N	358.441	3.329	30	3	FGEF	
CCOC(=O)CN1C=CC(=C(O)N=N/C=C2\C=C(Cl)C=CC2=O)C=C1	377805990	BGFHGQDKPPPKAE-LRWBROSBSA-N	361.785	3.260	30	1	FGEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1OC	4539173	FAGUUNKYRMNYCA-FNORWQNLSA-N	372.373	3.346	30	1	FGEF	
Cc1ccsc1-c1ccccc1/C=N/NCC[C@@H]1CNC[C@H](C(=O)O)C1	1857568474	FFOMEYPUEVPBAV-DGBPWXFLSA-N	371.506	3.347	30	1	FGEF	
COC1=C[C@]2(C=CC1=O)c1c(cc3c(c1OC)OCO3)[C@H]1O[C@H]2[C@H](C)[C@@H]1C	2356572698	KFAKTJBGJAPGSR-HBXUDYSLSA-N	370.401	3.057	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H]2c4ccc(O)cc4O[C@@H]2O3)O1	2356613645	SNZADWQDGYHTOB-SLSDUTBNSA-N	352.342	3.055	30	1	FGEF	
CC(C)COc1ncccc1/C(=N/O)N1CCN(c2ccccc2)CC1	72101132	PGIQKUOSKDBDCQ-QOCHGBHMSA-N	354.454	3.074	30	1	FGEF	
C=C[C@@](C)(O)Cc1cc2cc(-c3ccc(O)cc3O)c(=O)oc2cc1O	210530953	GBEOPSDNAUHZOJ-HXUWFJFHSA-N	354.358	3.056	30	1	FGEF	
COc1ccc(C(=O)/C=C/c2ccc(OC)c(OP(=O)(O)O)c2)cc1	45347613	FRSISINFNMXLDI-YCRREMRBSA-N	364.290	3.071	30	1	FGEF	
Nc1ccc(Cl)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889912	FNASGYDWAUEXHU-UHFFFAOYSA-N	368.651	3.334	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2C[C@@H](C(=O)O)CC2=O)c1	587905565	ZOYHIQQSORETOA-HNNXBMFYSA-N	369.804	3.186	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1	587917095	ARUDBNSCSDYKOF-UHFFFAOYSA-N	365.794	3.060	30	1	FGEF	
CC1=C(C(=O)OCc2cccnc2)[C@H](c2ccco2)C2=C(CCCC2=O)N1	1857655707	VBIBHTVTICJOEU-FQEVSTJZSA-N	364.401	3.386	30	1	FGEF	
C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(CCCO)c3)(C1(C)C)[C@@]2(O)OC	2356418413	ITQIXSRFIONXQL-PTUXOGIPSA-N	372.505	3.441	30	1	FGEF	
O=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1	29545774	FZWRQARVDCPFGW-MOPGFXCFSA-N	371.502	3.367	30	1	FGEF	
C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)[C@@](O)(CO)C(=O)CC(C)=C[C@@H](C)C1	2356765062	MFTGIGRQMUHIHT-DGJUNBOTSA-N	364.482	3.116	30	1	FGEF	
COc1ccc(/C=N/c2nnc3c4ccccc4nc(Cl)n23)cc1O	1911571055	IZYRAZDXQWRHTO-DJKKODMXSA-N	353.769	3.396	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nn(C(C)(C)C)c2ncnc(N)c12	587913331	PYPIVRDVOHJKDQ-UHFFFAOYSA-N	355.829	3.225	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(Br)cc3[nH]2)C1=O	587038297	GOBCTAADCFBDFP-NSHDSACASA-N	366.240	3.118	30	1	FGEF	
C/C=C\C1=CC2=C(CO1)C(=O)[C@@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@@H]1C2	14594767	XXKNHBAFFJINCK-COIZCPEFSA-N	358.434	3.443	30	1	FGEF	endogenous,in-man
O=C(NO)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc([N+](=O)[O-])cc1	169349125	DIXASUQDBSLWQL-UHFFFAOYSA-N	372.768	3.279	30	1	FGEF	
COc1ccc([C@H]2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2C)c(OC)c1	103650133	YKMCNGOABYOVMR-VZCCSQPZSA-N	367.401	3.064	30	3	FGEF	
COC(=O)[C@@H]1[C@H](OC(=O)Nc2cccc(N=[N+]=[N-])c2)C[C@H]2CC[C@H]1N2C	100737971	ATORMUMQHOYICG-TUVASFSCSA-N	359.386	3.201	30	1	FGEF	
CC(C)=CC[C@]12C[C@H](C(C)(C)O)[C@](C)(C1=O)C(O)=C(C(=O)C(C)C)C2=O	103553308	DEOWOVIYMYREDM-HBUDHLSFSA-N	362.466	3.315	30	1	FGEF	biogenic,in-vitro
C[C@@H]1CC/C(=N/Nc2ccc3ccccc3c2)c2ncc(C(=O)O)c(=O)n21	40465665	VGWIHPOVZVOUDY-CFXPEFFESA-N	362.389	3.266	30	1	FGEF	
N#Cc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1	42892409	ZULQKQGLUORZDC-UHFFFAOYSA-N	366.387	3.075	30	1	FGEF	
CC(C)NC(=O)N1[C@@H](C#N)[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]1CO	95898143	GQNJFXBZXQABNJ-SLFFLAALSA-N	367.424	3.263	30	1	FGEF	
O=C1NC2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Br)cc2)N1	68583392	BUULNELUBDRGPW-CQSZACIVSA-N	355.191	3.411	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)n2cccn2)cc1	587919568	QJPFMNJNDZJMFY-UHFFFAOYSA-N	372.833	3.182	30	1	FGEF	
CC(C)(C)OC(=O)NC1(c2nc3cccc(C#N)c3[nH]2)CCC(O)CC1	587236681	DMHJGXHFIMJCDG-UHFFFAOYSA-N	356.426	3.089	30	1	FGEF	
Cc1csc([C@](O)(Cc2nc3cccc(C#N)c3[nH]2)C(F)(F)F)n1	587095166	YPIAVEFHGQWOSR-CQSZACIVSA-N	352.341	3.192	30	1	FGEF	
N#Cc1c(NCCCNCCCN)c2ccccc2n2c1nc1ccccc12	169339758	MGXOSBBYZXSIGT-UHFFFAOYSA-N	372.476	3.253	30	1	FGEF	
COc1ccc(/C=C2\COC/C(=C\c3ccc4c(c3)OCO4)C2=O)cc1O	1857635922	IEORYSQBUBPNMO-MBGCCUORSA-N	366.369	3.196	30	1	FGEF	
CCCNC(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccc(C#N)cc2)cc1	100106451	XYRWGLLLHXAEMA-WKCHPHFGSA-N	360.461	3.084	30	1	FGEF	
CCC(C)=CC(=O)O[C@@H]1[C@H](O)[C@H]([C@]2(C)CO2)C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]12	2356375233	WQPOYRBZCATNLX-APNCQVPDSA-N	364.482	3.046	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@@H](C)O)C1=O	2356512078	MOMBVLIMWZDBMW-YMMSNOJISA-N	373.493	3.068	30	1	FGEF	
COc1cc([C@H]2CC(=NO)C[C@H](c3ccc(O)c(OC)c3)N2C)ccc1O	95558455	ZAJAHHBFJVMXQI-HZPDHXFCSA-N	372.421	3.453	30	1	FGEF	
O=C(On1c(-c2cccc(F)c2)nc2ccccc2c1=O)c1ccccc1	299851394	FYLBESVKFOOWKY-UHFFFAOYSA-N	360.344	3.472	30	1	FGEF	
N#CC1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)CC1	1772641483	LFSSROFVBXERLJ-WKILWMFISA-N	363.469	3.115	30	1	FGEF	
CC1=C(CCCC(=O)NCC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O	1857594372	ILPCICDTZSWRSC-UHFFFAOYSA-N	371.433	3.010	30	1	FGEF	
N#Cc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1	1857765708	VMHITJUJHPZAMY-UHFFFAOYSA-N	352.825	3.359	30	1	FGEF	
C=C(C)[C@@H](O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O	14819491	UGBJBPPUHGPDNB-INIZCTEOSA-N	354.358	3.056	30	1	FGEF	biogenic
N#CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587336847	AHRZDKLYTWHKMD-LJQANCHMSA-N	366.392	3.248	30	1	FGEF	
Cc1cn2ccnc2c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587891312	XZRIBJXVRZNNGU-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)CN(C)C)cc2)cc1	169706240	IEHPAUATQLYDPI-GOSISDBHSA-N	364.489	3.094	30	1	FGEF	
CN(C)C=C(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	2356858304	SYPJOHMUHCYNGA-UHFFFAOYSA-N	363.208	3.469	30	1	FGEF	
C=C1[C@@H]2CC[C@H]3[C@@](C)(CC(=O)O)[C@@H](C(C)(C)C(=O)O)CC[C@]3(C2)[C@@H]1O	85912287	DKUYNSVJKKPQRW-QVVNENKNSA-N	350.455	3.322	30	1	FGEF	in-man
Cc1cc(C#N)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889706	UTOKZDZWAQMYAK-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
CCCc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]1	587890891	YPLHIJLJIGQTLQ-UHFFFAOYSA-N	350.249	3.379	30	1	FGEF	
C#CCOc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888892	CVZQCKDEMRJEIS-UHFFFAOYSA-N	373.239	3.111	30	1	FGEF	
CCCC1=C/C(=C2/NNC(C)=C2c2ccc(C(=O)OCC)o2)C(=O)C=C1O	104035372	BRAZYBVAOYJBCV-UYRXBGFRSA-N	370.405	3.300	30	3	FGEF	
CCOc1ccc(/C=N\NC(=S)N[C@@H]2C[C@@H]3C[C@@H]2[C@H]2C=CC[C@H]32)cc1	100492996	JELVGAHNVHSJON-XHOONBGLSA-N	355.507	3.484	30	1	FGEF	
CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1	61924011	XXFRXEPSAAYVIQ-FKBYEOEOSA-N	361.445	3.380	30	3	FGEF	
O=C1c2ccc(C#Cc3ccccc3)cc2C(=O)N1CCc1ccccn1	66079578	JSRXJVDNUFADQS-UHFFFAOYSA-N	352.393	3.320	30	1	FGEF	
Cc1cc(C)nc(O[C@H](C(=O)O)C(C#N)(c2ccccc2)c2ccccc2)n1	72172121	GNOYURORCNYORB-LJQANCHMSA-N	373.412	3.435	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)c(F)c1	96927969	SIVSCAWIIYPVDH-QGZVFWFLSA-N	367.420	3.079	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cc1O	587878768	TTWHWMCHBBSZPH-UHFFFAOYSA-N	350.201	3.115	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(C)(=O)=O)c1	587917504	LHXUSJOIDSPRNT-UHFFFAOYSA-N	350.823	3.161	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N=c2cncc[nH]2)cc1	587906280	XSSLYADDGDAIDA-UHFFFAOYSA-N	363.804	3.213	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(OCC(=O)O)nn2C	587909176	RQEVCEQQUSHJAT-UHFFFAOYSA-N	370.792	3.099	30	1	FGEF	
CCO/C=N/Nc1nc(C(F)(F)F)nc2c1cnn2Cc1ccccc1	5937320	YYBAJAGEMJFNSF-KEBDBYFISA-N	364.331	3.285	30	3	FGEF	
CCSC(=O)/C=C1\CN(C(=O)OC(C)(C)C)[C@H]1C(=O)OC(C)(C)C	1642912	MWJGINGFPOXZFR-YGNAEDSMSA-N	357.472	3.154	30	1	FGEF	
CCOC(=O)C(/C=N/c1ccc(Oc2cccnc2)nc1)=C(\O)OCC	102383013	BLFIRFIRMJILTE-UYORGDDKSA-N	357.366	3.340	30	1	FGEF	
O=C1C(Cl)=C(Nc2cccc(Br)c2)C(=O)c2[nH]cnc21	27108720	XZHDXWNNPWMOGO-UHFFFAOYSA-N	352.575	3.114	30	1	FGEF	
C#CCn1c(Br)nc2c(N)nc(C#CCCCCCC)nc21	142974228	SFZVZANTMXWQKF-UHFFFAOYSA-N	360.259	3.126	30	1	FGEF	
CSc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1	299855589	BNIWFONQLUMHJS-UHFFFAOYSA-N	353.495	3.171	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3cccc(C(F)(F)F)c3[nH]2)C1=O	587039041	ONEUNIQGJHQQNR-SNVBAGLBSA-N	355.341	3.374	30	1	FGEF	
COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587878179	QDRWMIACNQRTID-UHFFFAOYSA-N	363.244	3.295	30	1	FGEF	
C[C@@H](C#N)c1cccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1	587187468	HTCCTCHIKVDPLK-LBPRGKRZSA-N	354.435	3.107	30	1	FGEF	
CC1(C)[C@H](C#N)[C@H]1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962714393	ONTPBQWKFQCFHF-OEUWWYETSA-N	370.346	3.454	30	1	FGEF	
COCc1ccc(/C(=N\O)c2cccc(NS(=O)(=O)C(C)C)c2)cc1	27426810	WXTHRSSYKNYWGD-VHEBQXMUSA-N	362.451	3.210	30	1	FGEF	
O=C(/C=C/c1cccn1Cc1c(Cl)cccc1Cl)CC(=O)C(=O)O	103290204	CTUQLZDGNOOVRF-VOTSOKGWSA-N	366.200	3.469	30	1	FGEF	
C=C[C@]1(C)CC[C@H]2[C@@](O)(C1)[C@H](O)C[C@H]1[C@@](C)(C(=O)OC)CCC[C@]12C	2356464415	IPQZDVGFGITBKD-WWKXXTLKSA-N	350.499	3.460	30	1	FGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@@H](OC)C[C@@]21C	2356501327	VEOHTUFTOVEAPW-SWXIXKCPSA-N	356.462	3.246	30	1	FGEF	
CCCCCC[C@H](O)C#C[C@H]1[C@H](O)C[C@@H]2O/C(=C/CCCC(=O)O)C[C@@H]21	34778511	ISAAQMOZPABSRD-GGKIBOSSSA-N	364.482	3.246	30	1	FGEF	
CS/C(=N/C(=O)c1cccnc1Cl)NC(=O)c1cccnc1Cl	84689363	VSYNMAHGZIRBBL-UHFFFAOYSA-N	369.233	3.073	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CN2CCOCC2)cc1	587905427	UDXHNAYICZOLSO-UHFFFAOYSA-N	369.848	3.263	30	1	FGEF	
CCS(=O)(=O)c1cccc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c1	586922695	RHLRVLILVQESAR-UHFFFAOYSA-N	359.838	3.472	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(-c3cc(Br)cnc3F)[nH]c12	587177965	JIXSCVXYIHCYSM-UHFFFAOYSA-N	352.554	3.447	30	1	FGEF	
O=C(C[C@@H](CC(=O)NCCC1CC1)c1ccc(Cl)cc1Cl)NO	103232247	PFFDIINMYAWYLZ-LLVKDONJSA-N	359.253	3.279	30	1	FGEF	
C=C[C@]1(C)CC[C@H]2[C@](O)(C1)[C@@H](O)C[C@H]1[C@@](C)(C(=O)OC)CCC[C@]12C	2356464414	IPQZDVGFGITBKD-JWWCOSLTSA-N	350.499	3.460	30	1	FGEF	
N#CCCNC(=O)[C@@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)O	26508731	RRCCFRQCCJOFPS-PMACEKPBSA-N	364.445	3.209	30	1	FGEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCc1cccc(-c2ccccc2)c1	35270759	NFOKDQFOZKHORJ-NRFANRHFSA-N	374.440	3.334	30	1	FGEF	
CN(CCC#N)c1nc(N(C)[C@H]2CCNC2)nc2cc(C(C)(C)C)sc12	1911578943	BECHACSCDYGTIK-ZDUSSCGKSA-N	372.542	3.137	30	1	FGEF	
O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@H]2CCCNC2)c1)NO	49070724	LBMJNOLLIDNOEK-DVQDXYAYSA-N	362.433	3.146	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)c2c[nH]nc2c1	587885915	WULCMGXAAHBMNP-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
COc1cc(C#N)ccc1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732285	ZBAMXIKPCQJMNG-DOTOQJQBSA-N	360.335	3.302	30	1	FGEF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)c1	4050026	OZFCFODIOODFCS-QUCCMNQESA-N	363.417	3.207	30	1	FGEF	
N#Cc1c([C@@H]2CCCNC2)cc(-c2c(O)cccc2OCC2CC2)nc1N	28366149	LRAIEGOIIAZHRP-CQSZACIVSA-N	364.449	3.164	30	1	FGEF	
O=S(=O)(CC#Cc1ccccc1C#CCO)c1ccc2ccccc2c1	27746519	YKCGKGDCASIINF-UHFFFAOYSA-N	360.434	3.009	30	1	FGEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(C)=O)[C@H]1C=CC1=CCOC1=O	2356708315	LEZFQUGXNJHTGD-GVMRPCBKSA-N	374.477	3.339	30	1	FGEF	
CN(C)CCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1	40425407	FRQZXBWIZAWOLU-HIXSDJFHSA-N	361.449	3.298	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccc(Br)cc2)Nc2ccccc2S1(=O)=O	148925223	CFOJYPLHPPFZKW-CABCVRRESA-N	363.236	3.282	30	1	FGEF	in-vivo
CC(C)NC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccc(F)cc2)[C@@H]1CO	95871924	CNGTXAYFWZTUCC-AABGKKOBSA-N	367.424	3.263	30	1	FGEF	
CCOC(=O)/C=C\c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N	587908855	DPMTYQXJPSCSEL-TWGQIWQCSA-N	356.809	3.302	30	1	FGEF	
COc1ccc2c(c1)CC[C@](N)(c1nc3cc(C#N)cc(Cl)c3[nH]1)C2	587246916	JYAUOFJISKIHAE-LJQANCHMSA-N	352.825	3.439	30	1	FGEF	
N#Cc1ccc2c(C(=O)CCS(=O)(=O)c3ccc(F)cc3)coc2c1	587278917	WXNIPJYBCXCTHV-UHFFFAOYSA-N	357.362	3.490	30	1	FGEF	
CC1=C(O)/C(=C/NNc2nc(-c3cccnc3)nc3ccccc23)C=CC1=O	13125688	FSCLYLFBSZEYFW-WYMLVPIESA-N	371.400	3.463	30	3	FGEF	
COc1cc(/C=C2\CN(C)C/C(=C\c3cccnc3)C2=O)cc(OC)c1	1857617782	JMCREKBOBZVFSC-ZEELXFFVSA-N	350.418	3.080	30	1	FGEF	
N#Cc1ccc([C@@H](c2cccnc2)N2CCN(c3nccs3)CC2)cc1	72102162	VWFCONXDIHVJOK-IBGZPJMESA-N	361.474	3.321	30	1	FGEF	
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@@H](N(C)C)C2)cc1	72183346	LSTHOWGMXBUSBQ-BWORXHKJSA-N	354.454	3.262	30	1	FGEF	
Cc1ccc([C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)o1	82065163	OSFNVOAFUSTOHR-DLBZAZTESA-N	353.422	3.114	30	1	FGEF	
O=C(/C=C/c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)o2)cc1)NO	299825663	MTSNUBCDRYSBCQ-JXMROGBWSA-N	360.373	3.327	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(=O)c(C(=O)O)c[nH]c12	587911689	MWYNEEPZFSHJGI-UHFFFAOYSA-N	353.761	3.288	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([N+](=O)[O-])c1C(=O)O	587900026	KOWWHWJGVLGLTB-UHFFFAOYSA-N	361.737	3.363	30	1	FGEF	
COC(=O)c1ccc2c(C#Cc3cc(Cl)ccc3OC)nn(C)c2c1	587913313	OYSUPPDOKWWKQE-UHFFFAOYSA-N	354.793	3.422	30	1	FGEF	
C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(C)C)[C@@H]2O[C@@H]2C2=C[C@H]1OC2=O	2356333519	SNGMXRAYMWQRSS-RCQJMVAASA-N	372.417	3.173	30	1	FGEF	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C(N)=O)C[C@]4(C)[C@H]3CC[C@]12C	118933338	DGTRXIHBJYCFOX-UGVVDJMRSA-N	373.493	3.161	30	1	FGEF	
CC1(C)CCC[C@]2(C)C3=C(CC[C@H]12)C[C@]1(O)C(=O)C(CO)=CC(=O)[C@H]1C3	2356608880	WGXULZLINXZVON-LVOPCWDJSA-N	358.478	3.121	30	1	FGEF	
C[C@H](COC(=O)c1ccccc1O)CC1=C(O)C(=O)c2ccccc2C1=O	28458738	CBKIRYWVFYZBDY-LBPRGKRZSA-N	366.369	3.467	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(=NCCCn2ccnc2)[nH]c1	587908089	LDWQYDLHTXWQMA-UHFFFAOYSA-N	366.852	3.264	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(-c3c(N)cccc3C(=O)O)nc2c1	587248262	KMEODRDNOUMURJ-UHFFFAOYSA-N	357.167	3.144	30	1	FGEF	
CCOC(=O)[C@@]1([C@@H](C#N)c2ccccc2)NCCc2ccc(F)c(C)c21	962092910	OCIUKIPVUHBNIJ-UWJYYQICSA-N	352.409	3.346	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)[C@@H](C)CC)[C@]3(C)CCC[C@H](C)[C@@H](C[C@H]12)O3	2356423091	NPKWUQFQJZNTGX-QGHKNXPHSA-N	350.455	3.410	30	1	FGEF	
CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc12	28110836	RALUIHRMOLLYEE-UHFFFAOYSA-N	372.468	3.057	30	1	FGEF	
C[C@H](CS)C(=O)N1C[C@@H](Sc2ccc(Cl)cc2)C[C@H]1C(=O)O	39315906	UHTIAEBQXCNUHI-ICCXJUOJSA-N	359.900	3.052	30	1	FGEF	
CO/C(=C\c1ccc(OC)c(OC)c1)C(=O)c1c(O)cc(OC)cc1OC	45337962	GOZNDOPBWBUOHD-NVMNQCDNSA-N	374.389	3.297	30	1	FGEF	
O=C1C(O)=C([C@H](NCc2ccco2)c2ccccn2)C(=O)c2ccccc21	653857526	PRKREBUEXHLVHP-GOSISDBHSA-N	360.369	3.397	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(F)c(F)c1	587895719	KCPNNOOZFPACCC-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2nccn2C)N1	587752089	BMTJDIICEZTVHB-QLJPJBMISA-N	363.234	3.013	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1N1CCOCC1	587899894	GZQBHWCLAILHAQ-UHFFFAOYSA-N	371.820	3.283	30	1	FGEF	
C[C@H]1C[C@H](C)CN(C[C@@H](O)CO/N=C(\Cl)c2nc3ccccc3o2)C1	169298764	RAYBYLNFQKRJTQ-WOUPAQLJSA-N	365.861	3.084	30	1	FGEF	
CNC(=O)[C@H](OC)c1ccccc1CO/N=C(/C)c1ccc(OC)cc1	103192865	WJVYVMZLTLLBOJ-HBEGMLAUSA-N	356.422	3.070	30	1	FGEF	
COc1ccccc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O	29406580	CUYNUHPIHNKVRK-UHFFFAOYSA-N	372.442	3.345	30	1	FGEF	
CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1	72124599	CZAYHMNNMGGUNI-UHFFFAOYSA-N	370.906	3.102	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@H](CO)N1C(=O)Cc1ccncc1	95867936	PGTGGUFLKIICSG-GIWBLDEGSA-N	373.456	3.070	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(CO)c1	587897450	DKKVVCOHJLVCQK-UHFFFAOYSA-N	354.258	3.258	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@H](C(=O)O)CC2=O)cc1	587907079	DKISEFDBJSUXIQ-OAHLLOKOSA-N	369.804	3.186	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(=O)/C2=C/N(C)C)N1	587739444	GWQJSLNRPAXICS-OVVBSSIFSA-N	367.262	3.126	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](CCOc1ccc(C#N)cc1OC)[C@@H](C2)C3=O	587430947	WTCSDMPBTXTGCN-HZPDHXFCSA-N	365.385	3.161	30	1	FGEF	
O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(C(F)(F)F)cc1	73402734	QXKULHMXBIMLQO-UHFFFAOYSA-N	364.352	3.348	30	1	FGEF	
CCOc1ccc(Nc2c(C)c(NCCN)c(C#N)c3ccnn23)cc1	45253179	KZJBZCQFUZLBIA-UHFFFAOYSA-N	350.426	3.027	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	82004496	BGEJDLFWYUUIAP-DITYYTSOSA-N	360.494	3.055	30	1	FGEF	world
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238740342	XOUJCIPAKFLTCI-HIQBHWQXSA-N	362.422	3.025	30	1	FGEF	
C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587068486	BNJXGLSKBXWBMR-VIFPVBQESA-N	350.769	3.126	30	1	FGEF	
COCCNC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)o1	587903629	LHTPEYYDPUVJNX-UHFFFAOYSA-N	368.216	3.371	30	1	FGEF	
Cc1ccnc2c1CCN[C@@]2(C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1	963074896	YOHAMCIFXFAXJU-QFIPXVFZSA-N	364.298	3.098	30	1	FGEF	
CCOC(=O)c1c(/N=C\c2cccc(OC)c2O)sc2c1CCN(C)C2	33326847	YTQYZOFRWGXHTQ-JMIUGGIZSA-N	374.462	3.378	30	1	FGEF	
N#Cc1ccc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1	38157657	SXUBSOIAZWRURN-UHFFFAOYSA-N	372.354	3.175	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CCC1	95871933	MBVIIFJNVBZECO-PWRODBHTSA-N	364.420	3.472	30	1	FGEF	
COc1ccc(/C=C/C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)cc1O	140223440	JPUDEIBVUZNDCK-JHYGWMECSA-N	368.385	3.370	30	1	FGEF	
CC[N+]1=C(/C=C/c2ccccc2)N(C2CC2)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]21	1857537540	WMBRTWUPORCYPL-VECWOOENSA-N	371.460	3.425	30	1	FGEF	
Cc1ccccc1-c1ncccc1/C=N/OCCN1CCC[C@H](C(=O)O)C1	1857581655	OLNCPZAQIMZFEY-TTXZLZEXSA-N	367.449	3.204	30	1	FGEF	
N#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CC4)n23)cc1	1857619316	JCNMORLJVKCDDB-UHFFFAOYSA-N	361.430	3.351	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356343675	UHGQPXFZDZCXRO-SUMWQHHRSA-N	355.434	3.363	30	1	FGEF	
Cc1cc(C)c(N/N=C2/CC[C@H](C)n3c2ncc(C(=O)O)c3=O)c(C)c1	100761501	XKUSVKBTJPDEHE-HJIPDZNASA-N	354.410	3.038	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)C[C@H](C(C)(C)O)O2	2356575523	QPOYBNQNDNYUEU-GOSISDBHSA-N	370.401	3.077	30	1	FGEF	
COC1=C(c2ccc(OC)cc2)C(=O)C(O)=C(c2ccc(OC)cc2)C1=O	2356728600	OQTSNRSDQJMUIN-UHFFFAOYSA-N	366.369	3.182	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c1NCCC2	587887888	DFOWWXVBMVYYFN-UHFFFAOYSA-N	374.271	3.457	30	1	FGEF	
CCCCCCc1cn(C[C@@H]2CC3=C(O2)c2ccccc2C(=O)C3=O)nn1	1772653201	ADVBYVIGGIGVIF-HNNXBMFYSA-N	365.433	3.367	30	1	FGEF	
CC=C[C@H](C[C@@H]1C(=O)C=C[C@]1(O)CCCCCCCC(=O)O)OC(C)=O	2356860331	UDYISUDUTWQUBB-MBOZVWFJSA-N	366.454	3.186	30	1	FGEF	
CCCCCOc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065153	JBFFUNRGWLNXDG-SFHVURJKSA-N	359.470	3.040	30	1	FGEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Sc1ccc(O)cc1)C2=O	95603909	GXQRFFAQBNCSRE-UHFFFAOYSA-N	369.398	3.246	30	1	FGEF	
Cc1ccccc1-c1ccccc1/C=N/NCCN1CCC[C@@H](C(=O)O)C1	95597030	DOSCZWHKVSLOGD-IERINAHZSA-N	365.477	3.382	30	1	FGEF	
CC(C)(C)OC(=O)N(Cc1nc2ccc(C#N)cc2[nH]1)C[C@@H]1CCCO1	587196620	ALCRGAMPKJWMIB-AWEZNQCLSA-N	356.426	3.351	30	1	FGEF	
COc1ccc(C#C[C@H]2C=C[C@H](Oc3cc(C)cc(C)c3)[C@@H](CO)O2)cc1	7992613	JIVRVNBERPGICN-ACIOBRDBSA-N	364.441	3.427	30	1	FGEF	
Cc1[nH]c2ncn(/N=C/c3ccccc3O)c(=N)c2c1Cc1ccccc1	102967931	GZJAVWFEVFZJAW-DQTGVPGDSA-N	357.417	3.331	30	1	FGEF	
COc1ccccc1N1CCN(CC/C(=N\O)c2ccc(C)s2)CC1	100890939	VNMIKYPIYOIFPP-CAPFRKAQSA-N	359.495	3.456	30	1	FGEF	
CO[C@@H]1C2=C(C(=O)[C@H](C)[C@H]2c2ccoc2)[C@@]23CCC=C(C)[C@@H]2[C@H]1OC3=O	2356608547	BCTZJXALSWLTGA-QVRITPACSA-N	354.402	3.175	30	1	FGEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCO[C@H](c5ccno5)C4)c23)c1	224899774	NERVYHZAYISIMC-KRWDZBQOSA-N	372.388	3.062	30	1	FGEF	
CCC#CCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2)n1	82073270	CTCOGXKEDLLHLK-KRWDZBQOSA-N	368.458	3.371	30	1	FGEF	
Cc1c(C#N)cncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888923	SIHZTJDIIPAUKS-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2nccn2C)N1	587757365	UYYXGJFCGPHUJR-MGPLVRAMSA-N	363.234	3.013	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)cc1O	587887630	WAFIWLWNWPLAFD-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1	13493378	XXQMHYGLGPUUDQ-AWNIVKPZSA-N	374.462	3.304	30	1	FGEF	
C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)C(=CC)COC(C)=O	2356635229	XHWUNPZPNDRXBE-RBUKOAKNSA-N	358.390	3.320	30	1	FGEF	
CC1(C)[C@H]2CC[C@H](CCCO)[C@@]13CC(=O)C(CCCCNC(=N)N)=C3C2	2356756639	YAJUXWNVWVYKQQ-VFCRVFHLSA-N	361.530	3.124	30	1	FGEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](OCc2ccccc2)[C@H]1O	29135531	RFAXVFOZRRTRTE-LEWJYISDSA-N	364.397	3.075	30	1	FGEF	
CC(C)c1ccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1	38153708	PBVQBXCWBKNSJH-PEUHRCAASA-N	354.410	3.236	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](C[C@]4(CO4)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O	49863752	OOZAEOZLPWQGAD-MAOJJSSYSA-N	374.525	3.308	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1	95896271	JANMIEHCIPDHLD-FDFHNCONSA-N	374.415	3.080	30	1	FGEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(CC4CC4)C[C@H]23)cc1	95873388	RIISOTGEFCRHCA-WXFUMESZSA-N	366.549	3.473	30	1	FGEF	
C[C@@H]1CCC(=NNc2cccc3ccccc23)c2ncc(C(=O)O)c(=O)n21	253636589	SGGBSWKURBQYFS-GFCCVEGCSA-N	362.389	3.266	30	1	FGEF	
CO/N=C1C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)/Nc2cc(F)c(F)cc2/1	299867979	ZAJUENGIDZKMAV-NSWVJOTCSA-N	372.287	3.012	30	1	FGEF	
N#Cc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1	299832159	LEBGEOOMHBZHNF-UHFFFAOYSA-N	371.444	3.208	30	1	FGEF	
N#Cc1cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2cc1C#N	587119714	VAINQOHQZQQHCA-UHFFFAOYSA-N	356.311	3.447	30	1	FGEF	
C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@@H]2O	254013525	SZAHIEIJJDKFRX-DFFRQBCASA-N	374.477	3.156	30	3	FGEF	
COc1cc(=N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)[nH]cc1C#N	1857586151	ATBYPAVFMVZPHR-JTQLQIEISA-N	354.797	3.052	30	1	FGEF	
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccsc2)cc1)NO	59280332	QPUPYDNRJKHLCK-NSYQEJESSA-N	354.431	3.086	30	1	FGEF	
CC1=C(O)c2c(oc(-c3ccc4c(c3)OCCO4)cc2=O)C(C)(C)C1=O	102814805	OMMJHXCMUXSANP-UHFFFAOYSA-N	354.358	3.227	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1	2356613290	GJRRBURMULHWIH-VCWVEYATSA-N	352.858	3.253	30	1	FGEF	
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H](N(C)C)C2)cc1	72183345	LSTHOWGMXBUSBQ-VFOOBRQFSA-N	354.454	3.262	30	1	FGEF	
COC1=C(/C=C(\CCCCCc2cccnc2)C(=O)O)C(=O)C(C)=CC1=O	43335508	USANQTZIAWPGHJ-FOWTUZBSSA-N	369.417	3.194	30	1	FGEF	
C[C@@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCC(=O)C(C)(C)C1=C(O)C3=O	85976652	GWRKJHSVPDIUPU-ZPWHCFADSA-N	358.390	3.076	30	1	FGEF	biogenic
C#Cc1ccccc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962640296	OBCZXWUKIWHMFJ-NZQKXSOJSA-N	356.425	3.404	30	1	FGEF	
O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO	3817863	UYZBNNODRNHVBB-UHFFFAOYSA-N	350.418	3.281	30	1	FGEF	
C=CCO/C(O)=C1\C(C)=Nc2nc(O)nc(O)c2[C@H]1c1cccc(C)c1	103876243	PLGWSISJAKHUOM-RAOBZKRQSA-N	353.378	3.406	30	1	FGEF	
COC=CC(=O)c1cc2c3c(c(N)cc(NC(=O)CC(C)C)c3n1)N=C2	2356652992	WUKFKEFMNHXYAA-UHFFFAOYSA-N	352.394	3.208	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@H](N)[C@H](O)CP(=O)(O)O)cc1	36178110	BGPIKLDZOZBUEW-RBUKOAKNSA-N	371.458	3.388	30	1	FGEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C3CC3)nc2)n1	221087548	OJBPOIYVFCDLCC-DYVFJYSZSA-N	350.426	3.253	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)c1ccccn1	95898070	MYJKJHLNWUIKMG-HKBOAZHASA-N	359.429	3.142	30	1	FGEF	
C=C(CN(C)C)c1nc2cc(C(=O)OCC)cc(Br)c2[nH]1	587190794	OBMSWPNHQSJKIH-UHFFFAOYSA-N	352.232	3.077	30	1	FGEF	
N#Cc1cc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)ccc1N	587250540	YFRUZPXDORQRQK-UHFFFAOYSA-N	364.364	3.459	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1	587907903	WURRZICHZQWIPA-KRWDZBQOSA-N	368.820	3.184	30	1	FGEF	
C#C[C@@]1(C(OCC)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21	587797311	WHCSRILLAMEOSL-PIGZYNQJSA-N	370.262	3.350	30	1	FGEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2c(Cl)cccc2Cl)N1	14947550	XMDHUNKPLPZILX-XUJVJEKNSA-N	368.264	3.007	30	1	FGEF	
C=CCO/C(O)=C1\C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1cccc(OC)c1	101742651	FAYKTLKWZXRDJZ-QFGUUYLXSA-N	369.377	3.107	30	1	FGEF	
Cc1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1	28888635	KSIMXKBDGLZJLW-AWQFTUOYSA-N	361.243	3.153	30	1	FGEF	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1ccccc1[N+](=O)[O-])C(C#N)C#N	100530024	OARIAFKCQWDTON-IBGZPJMESA-N	373.372	3.177	30	3	FGEF	
CCCCCCCC=C(C)[C@H](O)[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)OC	2356462481	SZDORSKCYIOHRW-KURKYZTESA-N	353.503	3.454	30	1	FGEF	
CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@]12O[C@H]1C(=O)C(CO)=C[C@@H]2O	2356722319	CVIHRYGKKDVPRR-ZIPITPANSA-N	360.494	3.175	30	1	FGEF	
COc1cc(O)c(CC=C(C)CO)c(O)c1C(=O)C=Cc1ccc(O)cc1	2356769829	PAISPFQETXMRRU-UHFFFAOYSA-N	370.401	3.189	30	1	FGEF	
CCCNC(=O)c1cc([C@@H]2CCCCN2C(=O)c2ccc(C#N)cc2)on1	61896989	DPBDAABALZXMMK-KRWDZBQOSA-N	366.421	3.053	30	3	FGEF	
C(#Cc1nc2ncccc2nc1OCCc1ccccn1)c1ccccc1	72178038	MYVNMLLQYATQPQ-UHFFFAOYSA-N	352.397	3.441	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@H]2CCOC2)N1	587733911	PWZKRFZRQVFVIH-RSAASHCRSA-N	353.235	3.268	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(S(=O)(=O)c2ccccc2)cn1	587919824	YMONQYATPBKYQA-UHFFFAOYSA-N	372.833	3.182	30	1	FGEF	
COC(=O)[C@@H](CCC#N)[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	587385216	AQMMCGXXFGBAHU-VLIAUNLRSA-N	358.438	3.420	30	1	FGEF	
O=C[C@@]1(c2cccc(O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607430	IGWICXQIVRFFML-RXVVDRJESA-N	362.337	3.154	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CC[C@H](C(=O)O)CC1	587891140	PKWLHDAYFZUULC-ZDUSSCGKSA-N	366.244	3.467	30	1	FGEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@](C)(C(=O)OC)[C@@H]1[C@H]3C(=O)OC	2356647137	CDZKHHKZGGMPOC-JRTHAWPWSA-N	374.477	3.317	30	1	FGEF	
C=C(C)[C@H](CCC1=C[C@@H](CC(C)=O)OC1=O)[C@@H](O)c1oc(C=O)cc1C	14693511	LCHNJWOFIRMMJY-BPQIPLTHSA-N	360.406	3.237	30	1	FGEF	biogenic
C=C(C)[C@H](COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)OC	14814373	TTZZEQICBDRDET-KRWDZBQOSA-N	368.385	3.152	30	1	FGEF	biogenic
CCC#CCOC(=O)c1ccc(CNC(=O)c2csc(CC)n2)cc1	82069902	HXLKQJQHOKDWFK-UHFFFAOYSA-N	356.447	3.206	30	1	FGEF	
NC(N)=N/N=C1\c2cc(F)ccc2C[C@@H]1Sc1nc2ccccc2s1	43065901	NAVRPCUPSNMMCP-UGHXVNEISA-N	371.466	3.130	30	1	FGEF	
C[C@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1	82065177	CZMOWRRSBUDGNF-APWZRJJASA-N	365.433	3.115	30	1	FGEF	
C/C=C/c1ccccc1[C@H]1[C@@H](CO)N(C(=O)NC2CCCCC2)[C@H]1C#N	95871971	BCTZQPQYYBICNB-ITYZNFMASA-N	353.466	3.414	30	1	FGEF	
COc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587893980	NGSZDQUKEGESMH-UHFFFAOYSA-N	367.207	3.247	30	1	FGEF	
COC(=O)c1cc(Br)c2[nH]c(-c3cnc(C#N)s3)nc2c1	587021391	MBLJYBRLWLNGOR-UHFFFAOYSA-N	363.196	3.107	30	1	FGEF	
Cc1cc(NN)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878526	IYNNPQAPKAEWJV-UHFFFAOYSA-N	362.260	3.298	30	1	FGEF	
CCOC(=O)[C@H]1C(=N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCC	169687140	RZMRBJVNWDYDBB-FUHWJXTLSA-N	357.406	3.363	30	1	FGEF	
N#CCN(Cc1ccccc1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O	1857756961	WQIVRKSDUXZLRE-UHFFFAOYSA-N	362.345	3.015	30	1	FGEF	
C=CCOC(=O)C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587803505	WUXJTXBHNNMIRQ-QFYYESIMSA-N	356.235	3.457	30	1	FGEF	
CC1(C)[C@H](C#N)[C@H]1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962714403	ONTPBQWKFQCFHF-UMPJEAMMSA-N	370.346	3.454	30	1	FGEF	
Cc1cc(-c2c(F)cc(F)cc2F)c2cc(C(=O)N=C(N)N)ccc2n1	168018867	DZAUWILXMWFUQY-UHFFFAOYSA-N	358.323	3.041	30	1	FGEF	
C=C(C)[C@@H]1C=C[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@@H](OC(C)=O)C2=C[C@](C)(O)C(=O)C1	1857755522	SKDFEGJTDARUCV-OJVNYNGZSA-N	374.477	3.178	30	1	FGEF	
CSC=CC(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@@H]1C	2356385125	SMMJMIYMTKDUOP-SMNXXWJPSA-N	350.480	3.418	30	1	FGEF	
CCOc1ccc(/C(C)=N/OCc2ccccc2[C@H](OC)C(=O)NC)cc1	103199204	NMRTYLOUULAGNU-VRMLFSPKSA-N	370.449	3.460	30	1	FGEF	
N#Cc1c(F)c(F)c2c(C(=O)c3ccccc3)c3n(c(=N)c2c1F)CCO3	102238080	LKVPWESFIGCXRL-UHFFFAOYSA-N	369.302	3.033	30	1	FGEF	
COC(=O)C1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@@]2(C)O[C@H]2CC1	2356793705	HLVUVTAOFLKLBL-YXYSEUPNSA-N	366.498	3.292	30	1	FGEF	
CC1=CC(=O)[C@H]2[C@@](C)(C(=O)O)CCC[C@@]23C(=O)O[C@@H](c2ccoc2)C[C@@H]13	238744384	WPQYOHWTYUVAGM-FJSYSMJUSA-N	358.390	3.290	30	1	FGEF	
C=C1CC[C@]23C(C(=O)OC)=CCC[C@H]2[C@]12C[C@H](c1ccoc1)O[C@H]2O[C@@H]3O	169336347	BQEWXAMCMSCDQX-HDHGSYJOSA-N	372.417	3.248	30	1	FGEF	
Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(F)cc1	1857619536	VHHSLFKUSNEUOH-QGMBQPNBSA-N	361.402	3.371	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccnc2-c2cccc(F)c2)C1	1857621246	SAQCWTWBHGOVOG-YXUUZYBBSA-N	371.412	3.035	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(OC)CC[C@@](C)(C[C@H](OCC(C)C)[C@H]12)O3	2356427995	TXFDVQUHIULIQA-FPPGBKCQSA-N	350.455	3.387	30	1	FGEF	
Cc1ccc(S(=O)(=O)/N=C(\OCCCN(C)C)c2ccccc2)cc1	101756197	LSVBLZQFEAUOHD-VXPUYCOJSA-N	360.479	3.099	30	1	FGEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(C=O)CCC[C@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC	2356647138	CDZKHHKZGGMPOC-LHGAXIIMSA-N	374.477	3.317	30	1	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@@H]3[C@@](C)(COC=O)CCC[C@]23C)C1=O	85995653	WUSXICAXGZEJEJ-LPTQZCDUSA-N	356.418	3.379	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])c(Br)nn1C	587911826	SRSRVKLHOFBCAI-UHFFFAOYSA-N	370.590	3.153	30	1	FGEF	
CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@]1(C2)OC(C)=C(C)C1=O	1857616490	LROYZBALXLMJAX-FQEVSTJZSA-N	358.390	3.334	30	1	FGEF	
C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	3814198	AQSAVWDCKRXSBP-QGTPRVQTSA-N	357.475	3.148	30	1	FGEF	
CO[C@]12CCCCC[C@H]1c1ccccc1/C2=N/OC[C@@H](O)CNC(C)C	26957841	PBSONSFVCGCTGW-ZVODBJQGSA-N	360.498	3.213	30	1	FGEF	
COc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(C(F)(F)F)cc2)cc1	26483643	ADDVNGVPODPJOU-UHFFFAOYSA-N	374.340	3.429	30	1	FGEF	
CC(NC(=O)CCn1c(=O)sc2ccccc21)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356733394	RQKIJZQSBJWPJR-KPZWWZAWSA-N	370.474	3.088	30	1	FGEF	
CC[C@@H]1OC=CC(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12	587833519	NJVGLCZHILAXLO-UOWOHEGISA-N	354.219	3.209	30	1	FGEF	
N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1	4055310	YZDFVQLOJKAWRI-SJLPKXTDSA-N	353.809	3.462	30	1	FGEF	
O=C(NO)c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2)cc1	34337919	MYZHQACPXTZCJY-UHFFFAOYSA-N	369.398	3.431	30	1	FGEF	in-vivo
Cc1ccc(C(=O)/C=C/c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1	587964898	DXPKJAPAKXSOIH-ZHACJKMWSA-N	369.446	3.018	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N1CCOCC1	587901452	CZWFDRRWLVSFEB-UHFFFAOYSA-N	355.821	3.221	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OCO2	587884508	NLGDVWXQLLOFDK-UHFFFAOYSA-N	362.212	3.433	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(-n2cc(C(=O)O)nn2)c1	587905436	UTHAGGJVIJXQBG-UHFFFAOYSA-N	353.765	3.027	30	1	FGEF	
CCCCOc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	169706396	JTACTEZIKHCTBC-INIZCTEOSA-N	351.450	3.122	30	1	FGEF	
C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(N)c(OC)cc3F)OCOC2=CC1=O	1857553723	IMBWMAPKJIFCOS-KQHSUYLTSA-N	361.413	3.387	30	1	FGEF	
CC(C)(C)NCc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12	29132997	SPJNUOFOQIVWAF-MDZDMXLPSA-N	364.449	3.408	30	1	FGEF	
N#Cc1cccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)c1	49088330	SJDUUJUCSSUDED-ROCCCLLUSA-N	363.505	3.464	30	1	FGEF	
O/C(=N\Cc1ccccc1)c1csc([C@@H](O)c2ccc3c(c2)OCO3)n1	82078748	VXQAGRPIAMABSA-KRWDZBQOSA-N	368.414	3.458	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(CS(=O)(=O)C3CCCC3)nc2c1	586924296	OQWJQEKUIZCRNU-UHFFFAOYSA-N	368.256	3.054	30	1	FGEF	
O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2ccc(Cl)c(Cl)c2)cc1	17284152	RQUCMIANFRTAJB-UHFFFAOYSA-N	374.205	3.214	30	3	FGEF	
C#CCOc1ccc(-c2cc(-c3ccccc3OCC#C)nc(=N)[nH]2)cc1	1857550541	LFFXNDXTUARTQT-UHFFFAOYSA-N	355.397	3.247	30	1	FGEF	
CCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@H]1CC(O)=CC(=O)O1	2356329280	ARGVINANGBOADS-BMFAXAFESA-N	372.502	3.138	30	1	FGEF	
COc1cc(C=CC(O)=CC(=O)C[C@H](O)c2ccc(O)cc2)ccc1O	2356518602	VWXOCQKDEKTFRM-IBGZPJMESA-N	356.374	3.254	30	1	FGEF	
COc1ccc(O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880349	XMQOQSCKISGUAR-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
Cc1c([C@]2(CC#N)c3cccc(F)c3CCN2[C@H]2CCSC2)cnn1C	962706829	OTKJNFGUFGOBLH-YWZLYKJASA-N	370.497	3.389	30	1	FGEF	
N#CCCN1N=C(c2ccc(OCc3ccc(Cl)cc3)cc2)OCC1=O	13826747	UELDIJQYFGJQQI-UHFFFAOYSA-N	369.808	3.353	30	1	FGEF	
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCCCCC1)C2	14750753	IQGXQSZLWXFGND-QGZVFWFLSA-N	356.514	3.038	30	1	FGEF	
CN(C(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-])c1ccccc1	3932002	XKUQHVAHSNNUKB-YOEHRIQHSA-N	373.796	3.074	30	1	FGEF	
OCC/N=C(\O)c1cccc(-c2ccc3ncc(-c4ccccc4)n3n2)c1	74386049	VAFRMJKIQICSCL-UHFFFAOYSA-N	358.401	3.360	30	1	FGEF	
Cc1nc(C#Cc2cc(I)cc([N+](=O)[O-])c2)cs1	71295651	WNIZXOUNUCHBSF-UHFFFAOYSA-N	370.171	3.364	30	1	FGEF	
Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587892978	IVGCIGLIWAZHQQ-UHFFFAOYSA-N	366.223	3.007	30	1	FGEF	
COC(=O)c1ccc(C(=O)OC)c(C#Cc2cc(Cl)ccc2OC)c1	587901031	UPLZBGCIKBMKHG-UHFFFAOYSA-N	358.777	3.322	30	1	FGEF	
O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1C(=O)c1ccccc1	13441344	OADFRIGJRBCGII-LJQANCHMSA-N	357.409	3.458	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCN/N=C/c2cccc(-c3ccccc3)c2)C1	95597401	CTLOJATUDMBNQU-VRMLFSPKSA-N	351.450	3.074	30	1	FGEF	
COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c(OC)c1OC	653862784	LSUMAZVBUKTOQQ-GQCTYLIASA-N	358.346	3.043	30	1	FGEF	
CC[C@@H](C)Oc1nccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)n1	169706367	CMFLXVBEKRLBCO-JKSUJKDBSA-N	351.450	3.121	30	1	FGEF	
COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)c1occ2c1[C@@]3(C)CCC2=O	15266381	PMWOBGBLDUHMIY-NRFANRHFSA-N	362.337	3.016	30	1	FGEF	biogenic
C=CCN1C(=O)c2n[nH]c(COC)c2[C@@H]1c1ccc(Br)cc1	199728994	WJBZPUTUBBSIMY-HNNXBMFYSA-N	362.227	3.050	30	3	FGEF	
Cc1ccc([N+](=O)[O-])cc1N=C(c1cccc([N+](=O)[O-])c1)N1CCOCC1	252630710	VDUYDGVKERWLQG-UHFFFAOYSA-N	370.365	3.222	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CC[C@H](N(C)C)C2)nc1	587908105	LNAFGMTWRNTCTJ-SFHVURJKSA-N	355.869	3.284	30	1	FGEF	
O=C1C(=O)c2ccccc2C2=C1C[C@H](Cn1cc(C3=CCCCC3)nn1)O2	1772651524	WOWMAWBIEUQPCI-CQSZACIVSA-N	361.401	3.201	30	1	FGEF	
C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12	13438650	NVYMBZSBOQRSFH-UHFFFAOYSA-N	350.853	3.291	30	1	FGEF	
C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860656	GHEBJGVJOKTJOS-QFIPXVFZSA-N	364.397	3.207	30	3	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H]([C@H]3CC[C@H](O)CC3)CC[C@]12C	101140307	BXTBYVDGHWICHN-OFHOTLSNSA-N	366.546	3.049	30	1	FGEF	
CC(C)C[C@H](NC(=O)c1ccc2c(c1)Cc1ccccc1-2)C(=O)NCC#N	82065398	VYIJBOIPXUVQBT-FQEVSTJZSA-N	361.445	3.042	30	1	FGEF	
Cc1n(C)c(Br)c(Br)[n+]1CC(=O)c1ccccc1	95592123	XDNXMCGERVGEDK-UHFFFAOYSA-N	373.068	3.029	30	1	FGEF	
O=Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587893908	JNPUKDKKVFJAKE-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
CN[C@](C)(C(=O)OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905643	CQAWMASRSKXAHS-FQEVSTJZSA-N	357.837	3.356	30	1	FGEF	
Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)no1	587587988	QWECIOGXTCSCLX-XLIONFOSSA-N	362.341	3.459	30	1	FGEF	
N#Cc1ccc(CN[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1	1772641579	VJNAQIVEIXLOPK-QAQDUYKDSA-N	371.448	3.293	30	1	FGEF	
Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1ccc4ccccc4n1)C3=CC2=O	27657199	XWVRYQHKFGMMAD-RCDICMHDSA-N	355.397	3.365	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1C#N	95898270	NYKFFZXKZNVNOG-XUVXKRRUSA-N	367.424	3.265	30	1	FGEF	
CC1=CC(=O)c2c(O)ccc(-c3ccc(O)c4c3C(=O)C(C)=CC4=O)c2C1=O	42852002	XCRMWTKECYDCOD-UHFFFAOYSA-N	374.348	3.415	30	1	FGEF	biogenic
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C[C@@H](N)C(=O)O)c2c1	587907905	WURRZICHZQWIPA-QGZVFWFLSA-N	368.820	3.184	30	1	FGEF	
COc1ccc([C@]2(C[C@H](C)C#N)NCCc3c2c(C(C)C)nn3C)cc1	962921553	UNSVJUGNLJJJBX-BTYIYWSLSA-N	352.482	3.491	30	1	FGEF	
COc1ccc(OC)c(-c2n[nH]c3c2[C@H](c2ccco2)[C@@H](C#N)C(=N)O3)c1	169691034	NDGCNWGDTBIDCS-DOMZBBRYSA-N	364.361	3.328	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H]([C@H](C)O)C1=O	2356512072	MOMBVLIMWZDBMW-NRUMHGJCSA-N	373.493	3.068	30	1	FGEF	
O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3cccnc3)nc1-2)NO	96923425	KJRFBPIEQZTTCN-GQCTYLIASA-N	350.403	3.372	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccccc2F)[C@H]1CO	95871799	AFRKDICTSWXDDB-VAMGGRTRSA-N	367.424	3.265	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C(=O)OC)c1	587904717	VHULZIGYXBRUSK-UHFFFAOYSA-N	358.777	3.322	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(OC(F)(F)F)c3[nH]2)C1=O	587038806	MDZXUVMSOKOTFP-JTQLQIEISA-N	371.340	3.254	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(N2CCOCC2)c1	587903959	WVAJKLPAYUTGNB-UHFFFAOYSA-N	352.821	3.457	30	1	FGEF	
Cc1nc2c(c(C#N)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1	13585090	LVJCURJLELUKFH-UHFFFAOYSA-N	354.584	3.249	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(Cl)c(=O)c(Cl)c2)[C@@H]1O	27556207	GROCLHDPPBKOCQ-ZBFHGGJFSA-N	365.216	3.148	30	1	FGEF	
COC(=O)c1cc2c(s1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@]123	49792942	MSCVXTWXTVKYFH-DYBLOJMWSA-N	361.419	3.123	30	1	FGEF	
CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21	222875608	URLZAKMTSXZUEP-UHFFFAOYSA-N	361.442	3.091	30	1	FGEF	
COC(=O)C(=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	238734025	HXJJCRWMCLCVNI-FQWPAGPASA-N	372.461	3.056	30	1	FGEF	
Cc1oc(CO)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880650	WCFPCXTZLFSKMR-UHFFFAOYSA-N	352.217	3.098	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OCC#N	587901116	YKPQIVPHSXMXFU-UHFFFAOYSA-N	355.777	3.472	30	1	FGEF	
COc1cc2c(c(O)c1C(=O)/C=C\c1ccc(O)cc1)C[C@H](C(C)(C)O)O2	208753876	QPOYBNQNDNYUEU-OTIVFRFGSA-N	370.401	3.077	30	1	FGEF	
N#CCSc1nc2nncc-2c(O)n1-c1cccc(C(F)(F)F)c1	103903651	BTVNLPVUYFJIIN-UHFFFAOYSA-N	351.313	3.107	30	1	FGEF	
CCCC1=C/C(=C2\NNC=C2c2ccc3c(c2)OCCCO3)C(=O)C=C1O	100429688	WTFBIXDXLSHTEM-RCCKNPSSSA-N	366.417	3.302	30	3	FGEF	
N#Cc1cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1O	587188650	SLCDRGXSNHCBAP-UHFFFAOYSA-N	359.139	3.478	30	1	FGEF	
C#Cc1ccc(CN2CCN(CCCc3ccccc3)[C@@H](CCO)C2)cc1	19743723	FTCJENMAFZKBFE-DEOSSOPVSA-N	362.517	3.169	30	3	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@@]2(C)O[C@H]2C1	2356400535	BUGWIYVUMIYWKH-DJABAAGCSA-N	350.455	3.412	30	1	FGEF	
CCCCCC=CCCC=CC(=O)[C@@H]1C[C@]1(O)[C@H](O)CCCC(=O)O	2356806234	VPTLHKQYGVLNAO-ILZDJORESA-N	352.471	3.395	30	1	FGEF	
COC[C@@H](C)N/C(=N\O)c1ccnc(Oc2cccc3cnccc23)c1	72186491	ZPLCBIHTMKXSHA-CYBMUJFWSA-N	352.394	3.182	30	1	FGEF	
Cc1cc(C)c(N/N=C2/CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)c(C)c1	39425246	XKUSVKBTJPDEHE-QQJFDMGQSA-N	354.410	3.038	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CC1	95896234	PTIQMDSIRHZSKU-AABGKKOBSA-N	350.393	3.082	30	1	FGEF	
CCC(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21	95878668	IFUKARKVVLQZDE-RZFNWQHOSA-N	360.457	3.172	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1CO	587893807	DVLPQPYDJOJHPW-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
CC[C@@H]1OC=CC(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12	587833516	NJVGLCZHILAXLO-SULUZNBOSA-N	354.219	3.209	30	1	FGEF	
NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F	587894653	TZQCSPMLCZTLEV-UHFFFAOYSA-N	365.235	3.302	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCOCC2)c1C#N	587900448	PDOXYHAXFDAOPJ-UHFFFAOYSA-N	352.821	3.457	30	1	FGEF	
COc1ccc([C@H]2C3=C(O)CCCC3=Nc3c(C#N)cnn32)cc1OC	103693293	QLMRGIUYEVYRJV-SFHVURJKSA-N	350.378	3.443	30	1	FGEF	
CCCCCC(=O)/C=C/[C@]1(O)C[C@@H](O)C=C1C/C=C\CCCC(=O)OC	29466044	HEIAMDHSWFDJRR-ATWMQABSSA-N	364.482	3.404	30	1	FGEF	
CO[C@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@@H]1C(C)=O	2356526761	KPWAREUOOKDAJN-FRJAELHCSA-N	358.478	3.095	30	1	FGEF	
CC(C)O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1	38147655	PXGMOFVEMKIYBL-BSYVCWPDSA-N	352.482	3.423	30	1	FGEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O	86023338	OOIYDCZXWGFDDL-LITRYKGASA-N	360.494	3.175	30	1	FGEF	in-man
Cn1c(N)nc([C@H]2C[C@H]2c2ccc(-c3cccc(CC#N)c3)cc2)cc1=O	95554869	RYWRZWWVMHYEEG-OALUTQOASA-N	356.429	3.367	30	1	FGEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387291	QDGJDNCAVXWGHQ-HRAATJIYSA-N	364.401	3.152	30	1	FGEF	
CCO/N=C(\CCN1CCN(c2ncccc2C)CC1)c1ccccc1	36475960	AXYDXDSBVIECFN-BSYVCWPDSA-N	352.482	3.343	30	1	FGEF	
CCO/N=C1/c2ccccc2CC[C@@H]1CN1CCN(c2ccccn2)CC1	36475924	GBROUWJFMCAREM-RSTPCFTMSA-N	364.493	3.207	30	1	FGEF	
COC(=O)[C@@H](C#N)C1=C(Sc2cccc(C)c2)C(=O)C(C)=C(C)C1=O	43524032	AJWFIVFEBGCQMC-AWEZNQCLSA-N	355.415	3.142	30	1	FGEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2ccccc12)S(=O)(=O)O	195282660	CHFBTVBFOVHABC-QAMTZSDWSA-N	358.463	3.060	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@@H](OC(=O)CC(C)C)[C@H]12	198550537	HOMFYBWUHHTUFJ-GGCQVYRISA-N	350.455	3.171	30	1	FGEF	
N#Cc1cc(C(=O)N2CCC2)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F	144722260	JAIXZUGOFLQVDH-GOSISDBHSA-N	358.319	3.183	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C2CC(=O)NC(=O)C2)cc1	587906879	XMDJGKYWQNCLNJ-UHFFFAOYSA-N	353.805	3.269	30	1	FGEF	
O=C(NO)c1cnc(NC(c2ccc(F)cc2)c2ccc(F)cc2)nc1	115981272	SQEAWDNYOCKMKT-UHFFFAOYSA-N	356.332	3.075	30	1	FGEF	
CN(C)C(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\O	66111941	PYOAVEUCOHLARR-PXLXIMEGSA-N	350.378	3.398	30	1	FGEF	
C[C@@H](O)Cc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C	2356761979	PKOZQMLYFYSDSD-GSDQLPOLSA-N	362.422	3.203	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(Cc2ccccc2)c(=O)nc1O	587912329	FHYLGKIBJVDABV-UHFFFAOYSA-N	366.804	3.059	30	1	FGEF	
Cc1ccc(Cc2c(N)nn3c2N[C@H](c2ccccc2)[C@@H](C#N)C3=O)cc1	958004456	AKRHCCHYANYXDM-QZTJIDSGSA-N	357.417	3.311	30	1	FGEF	
N#C[C@@H]1CC[C@@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963192892	PNIGKUPZBSERGF-UQHVFFSPSA-N	358.747	3.477	30	1	FGEF	
O=C1C2=C(O[C@H](Cn3nncc3-c3ccccc3)C2)C(=O)c2ccccc21	1772581674	DHGBHGKSBRNXGH-AWEZNQCLSA-N	357.369	3.067	30	1	FGEF	
CN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1cccc(C(=O)O)c1	16934224	WCKCEHPECMKBDU-QNNPSDNZSA-N	354.387	3.324	30	1	FGEF	
N#Cc1c(O)nc2c(c1-c1ccc(C(=O)O)cc1)CCc1c(O)cccc1-2	299869548	UYJHHIPEOCYAED-UHFFFAOYSA-N	358.353	3.495	30	1	FGEF	
CCOC(=O)N(C)CC[C@@H]1CC=CC(=O)[C@H]1c1cccc(OC)c1OC	1657946	AJAAQOHUYRMIAX-KBXCAEBGSA-N	361.438	3.411	30	1	FGEF	
Cc1cc(C)c(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	101507497	HMFZQFDQRMYRTB-IKGJXOFFSA-N	354.410	3.038	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)[C@H](CO)N(C)C1=O	2356773399	YHKYFYCSTJGMID-GTTYDDTLSA-N	373.493	3.021	30	1	FGEF	
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc(C(C)=O)c(O)cc1O	82157475	DGGTVWYYHAUZBJ-AATRIKPKSA-N	372.373	3.222	30	1	FGEF	
COc1cccc(C(C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1OC	263591342	WXYSMXYJGTUADD-UHFFFAOYSA-N	360.326	3.356	30	3	FGEF	
Nc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)[nH]nc2c1	587890379	DENRXBNUJVYOHU-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
Cc1c(F)ccc2c1[C@@](CC#N)(C1CN(C(=O)OC(C)(C)C)C1)NCC2	962091290	JURVJCUYUKQETF-HXUWFJFHSA-N	359.445	3.256	30	1	FGEF	
O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)C1=C(O)C(=O)[C@@H]2CCCCN12	1772626360	HEMKBHVSKBUNSA-BBWFWOEESA-N	354.450	3.036	30	1	FGEF	
C=C1C[C@@]2(C(=O)Nc3ccc(Br)cc3F)C=C[C@@H](O)[C@@H]1C2	53229237	AGMFJTIBYXKRSK-XFJVYGCCSA-N	352.203	3.410	30	1	FGEF	
C[C@]12CC[C@@H]3C[C@@]3(C)C1=C(O)C(=O)c1c2c(O)c2oc(CO)cc2c1O	2356636997	DCWHKOHERGJPMN-PKVDLYIDSA-N	356.374	3.422	30	1	FGEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCCc3ccccn3)[C@@H]2CC1	141171354	DSCIUBVFRMHIML-UYEHHUCOSA-N	370.493	3.049	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CO)c(N2CCOCC2)c1	587903920	VHIQBZYAMDSNKX-UHFFFAOYSA-N	357.837	3.077	30	1	FGEF	
CN(C)c1ncccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880051	CBSVPVQQKZJSRB-UHFFFAOYSA-N	362.260	3.165	30	1	FGEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)NC(=O)[C@@H](C)O2	587911305	PBYIPPUVRMYDOL-LLVKDONJSA-N	357.793	3.476	30	1	FGEF	
FC(F)(F)C(F)(F)C(F)(F)CNc1ccc(Cc2nnn[nH]2)cc1	28086771	FYVOPWHEFZFBLS-UHFFFAOYSA-N	357.233	3.035	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2c[nH]c3ccccc23)[C@@H]1O	26639835	UDKMBTMJEMCASL-MOPGFXCFSA-N	361.401	3.043	30	1	FGEF	
CN(CCc1ccoc1)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12	82052155	LMWLGOOZRUJSMO-ZQMBKUMFSA-N	373.493	3.281	30	1	FGEF	
C=C(C)[C@@H]1CC(=O)C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]1(C)CCC(=O)OC	85943778	HNEFSWKDSZVHAG-QKVFXAPYSA-N	374.433	3.028	30	1	FGEF	biogenic
COC(=O)NC[C@H](C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	169706484	UIRCVMOVJSDBQY-HNNXBMFYSA-N	365.433	3.267	30	1	FGEF	
CC(=O)Nc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1	1857587958	HTMZSVARGJGKLE-SFHVURJKSA-N	352.438	3.331	30	1	FGEF	
CCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1	38152245	CSAPJUDXEBTDJR-QGZVFWFLSA-N	370.430	3.423	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)c(OCC(=O)O)c(OC)c1	587903443	FZNICSIHUHEQMY-UHFFFAOYSA-N	374.776	3.033	30	1	FGEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCC(C)CC1)=C\CC[C@@]1(C)O[C@@H]21	1772604937	ODYRDRYCMIISMT-MJSKVDLXSA-N	359.466	3.001	30	1	FGEF	
COc1ccc(Cl)cc1C=CC=Nc1ccc(S(N)(=O)=O)cc1	1857622577	BPYINGGETDQRCD-UHFFFAOYSA-N	350.827	3.412	30	1	FGEF	
C=CCCCN1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	1643699	RJLQTAAAKHJZCK-CAZKKTPXSA-N	371.436	3.198	30	1	FGEF	
COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(O)c2)ccc1O	195772522	FFRFJIZJLZXEJX-PORYWJCVSA-N	354.358	3.067	30	1	FGEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1=O	587039092	PIRZVYXTMRDUQO-LLVKDONJSA-N	371.340	3.254	30	1	FGEF	
COc1ccc([C@@]2([C@H](F)C#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587423886	VZHMIHXFWBOANW-WRWLIDTKSA-N	353.349	3.208	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1sc(Br)nc1CO	587921217	XVUYGSJUYQXGJA-UHFFFAOYSA-N	358.644	3.460	30	1	FGEF	
CCCCC[C@H]1C(=O)C(I)=C[C@@H]1CC(=O)OC	40862900	WZDCVTXXWFPFNM-NXEZZACHSA-N	350.196	3.264	30	1	FGEF	
Clc1ccc2c(c1)N/C(=N\CCN1CCOCC1)c1cccnc1O2	84616993	VXQVWOMDFJJBFB-UHFFFAOYSA-N	358.829	3.032	30	1	FGEF	
COc1cc2c3c(c1)O[C@](C)(c1ccc([N+](=O)[O-])c(C#N)c1)[C@@H](C2)C3=O	587434658	XXQSXAOEJUOATC-IFXJQAMLSA-N	350.330	3.138	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)nc1F	587896065	NBSLEEDOHWJCKT-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
C=CCOC(=O)C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587803501	WUXJTXBHNNMIRQ-HWPZZCPQSA-N	356.235	3.457	30	1	FGEF	
N#Cc1c(N)nc(SCc2cscn2)nc1-c1ccc2c(c1)OCO2	169312325	FCTUVTSRQRFZMT-UHFFFAOYSA-N	369.431	3.075	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)N(C)[C@H](CO)C1=O	2356616108	SLOQQJFOWFUUMP-LMXOJZOWSA-N	373.493	3.021	30	1	FGEF	
CCCCCCCCNCCS(=O)(=O)NCc1ccccc1OC	72118970	PIINHOUWWIYFNC-UHFFFAOYSA-N	356.532	3.065	30	3	FGEF	
CC1=C(OCCCCCN2C(=O)C(=O)c3ccccc32)[C@H](C)SC1=O	71315877	MMPVAXYNLPKRIK-ZDUSSCGKSA-N	359.447	3.339	30	1	FGEF	
Cc1cc(C)cc(Cn2c(=O)cc(N=[N+]=[N-])n(Cc3ccncc3)c2=O)c1	96915397	IAPHNAYLTMRGHK-UHFFFAOYSA-N	362.393	3.060	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccncc1	95896134	JEZYHEBRQWUWRW-XPNTWCBSSA-N	373.456	3.070	30	1	FGEF	
Cc1cc(N(C)Cc2nc3cc(C#N)c(C#N)cc3[nH]2)c([N+](=O)[O-])cc1F	587137136	PKXYVMOHXJGWSD-UHFFFAOYSA-N	364.340	3.298	30	1	FGEF	
CC1=C(C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1	13687093	GWNYQRMIYISHOT-MRXNPFEDSA-N	353.403	3.271	30	3	FGEF	
CC(=O)O/N=C1C(=C2\C(=O)Nc3c(Cl)cccc32)\Nc2ccccc2\1	101142913	LBYSQHLOHIZNJL-MXMYYPTISA-N	353.765	3.396	30	1	FGEF	
CC1=C(CCCOC(=O)n2ccnc2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	45317288	IFOQPPHVYYJYMA-FQEVSTJZSA-N	368.433	3.335	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO	95664630	NYKFFZXKZNVNOG-AABGKKOBSA-N	367.424	3.265	30	1	FGEF	
COc1ccc(-c2nc(N=C(N)N)sc2-c2ccc(OC)cc2)cc1	28223170	ZVQONCZHRHBOTL-UHFFFAOYSA-N	354.435	3.399	30	1	FGEF	
C=C1C(=O)[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@@]4(C)[C@H]5OCCN5[C@H]1O[C@H]3C[C@@H]24	2356576035	LEZMMRATPABCNQ-VJXHMAPYSA-N	355.478	3.121	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@](C)(CC(=O)O)[C@H]1CCC(C)=C(C)C(=O)O	2356652004	KZCDZOUEHCXSSP-LTOAOAETSA-N	364.438	3.422	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1C[C@H]2O[C@H]1C(=O)[C@@H](C)CCCC(C)=CCC[C@]2(C)O	2356808272	YPPLIGVHRCUXEZ-RCJOQXLUSA-N	364.482	3.356	30	1	FGEF	
CCN(CC)CC[C@@]1(C(=O)/C=C/c2ccc(N(C)C)cc2)CCOC1=O	299833577	QJFALNFXADGWHC-ZRFOIIEFSA-N	358.482	3.000	30	1	FGEF	
CN(C)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1	1772621156	LFADBPDMADBCBT-KPKJPENVSA-N	354.406	3.415	30	1	FGEF	
COc1ccc(C(=O)NO)cc1OCc1ccc(-c2cccnc2)cc1	1857563027	JQIDOFAEMFFOGM-UHFFFAOYSA-N	350.374	3.455	30	1	FGEF	
CC1=C(CCCC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)c2ccccc2C1=O	1857591420	JWCLMNOBLZDHJQ-KRWDZBQOSA-N	371.433	3.168	30	1	FGEF	
C=CCCCCC[C@H](O)[C@@H](OC(C)=O)[C@@H](C#CC#CCCC)OC(C)=O	2356381610	SIDIOVOTCJLDKL-PWRODBHTSA-N	362.466	3.154	30	1	FGEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)O)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	6067304	XOUJCIPAKFLTCI-POPXMCHDSA-N	362.422	3.025	30	1	FGEF	in-vitro
C=C1CO[C@@H]2c3c(O)ccc(O)c3[C@@H]3OC(=O)[C@@H]4CC[C@@H]5[C@H]1CC[C@@]25[C@@H]43	2356838573	MBHXPROXDIPXFX-RPMLOJPQSA-N	354.402	3.376	30	1	FGEF	
N#CCCN(CCC#N)C(=O)c1cnc(N2CCCC2)nc1-c1ccccc1	82132881	HZUYZGDPDSBRHY-UHFFFAOYSA-N	374.448	3.013	30	1	FGEF	
CCO/C(C)=N/n1c(C)nc2c(oc3nc(C(F)(F)F)ccc32)c1=O	653697835	PZBFPARXDTZCSE-ODCIPOBUSA-N	354.288	3.083	30	1	FGEF	
C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587068483	BNJXGLSKBXWBMR-SECBINFHSA-N	350.769	3.126	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc3c1OCCO3)O2	587385255	BJSUMJREEYCXSI-FQEVSTJZSA-N	350.374	3.123	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356399662	DBSZDVZLFLCIOQ-KZNAEPCWSA-N	374.433	3.192	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N3CCCC3)cc2)cc1	113409196	MDOIMSPEAUCCML-SFHVURJKSA-N	374.484	3.390	30	1	FGEF	
CO[C@]1(C#C[C@](O)(Cc2ccccc2)c2ccccc2)CN2CCC1CC2	28563345	JHVGODZODVAJRI-BJKOFHAPSA-N	361.485	3.231	30	1	FGEF	
COC1=C(O)c2c(n(C)c3ccccc3c2=O)[C@](CC=C(C)C)(OC)C1=O	14587997	NKIILTMQVNPWHF-NRFANRHFSA-N	369.417	3.192	30	1	FGEF	biogenic
CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)s1)C(=O)NCC#N	82065247	DOERETWYTNXVJM-HNNXBMFYSA-N	355.463	3.199	30	1	FGEF	
CC[C@H](C)Nc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2ccco2)n1	82142582	OLLNOTFQKUIWJF-AWEZNQCLSA-N	366.425	3.217	30	1	FGEF	
CCN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)CC1CC1	144378699	FOKFAOWXRIEVFR-CMDGGOBGSA-N	370.497	3.382	30	1	FGEF	
CCOC(=O)CO/N=C1\C[C@H](C)C[C@@H]2O/C(=C\CC(C)C)[C@](C)(O)[C@H]12	653732488	DYZDLCAUGADJLU-OAHHSJCKSA-N	353.459	3.048	30	1	FGEF	
COC(=O)c1cc(N=C2NC(=O)/C(=C/c3ccccc3)S2)ccc1O	653735532	GHRADTDRSIKPLL-DHDCSXOGSA-N	354.387	3.070	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(=NC(=O)OC(C)(C)C)[nH]n1C	587911860	VENQSLCWDZCEOY-UHFFFAOYSA-N	361.829	3.251	30	1	FGEF	
N#Cc1cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1N	587250413	VUEDRTAMRPUJGT-UHFFFAOYSA-N	358.155	3.354	30	1	FGEF	
CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)CP(=O)(O)O	584905590	HUBGFLNAUJJVOG-CQSZACIVSA-N	365.366	3.194	30	1	FGEF	in-vitro
C[C@@H]1OC=CC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587348940	FGFSVOQZNOJQQH-CKBSFLJSSA-N	354.333	3.131	30	1	FGEF	
COc1cc(C#N)ccc1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732286	ZBAMXIKPCQJMNG-NVXWUHKLSA-N	360.335	3.302	30	1	FGEF	
C=CCNC(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@@H](C)C3	13817604	YQTQQEXXRYJLLD-HNNXBMFYSA-N	363.461	3.464	30	1	FGEF	
COc1cc(OC)c(C(=O)/C=C/c2nc(O)c3ccccc3n2)c(OC)c1	1857572114	IYUMGEUYTZHFDH-CMDGGOBGSA-N	366.373	3.257	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(F)[nH]c1=N	587917551	LJVPMFQSSQWVGI-UHFFFAOYSA-N	355.594	3.458	30	1	FGEF	
CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1	1857656133	XGIXHWDLHVYSEZ-WMZOPIPTSA-N	352.386	3.487	30	1	FGEF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2CC(=O)[C@H](C)[C@@H]21	2356378918	YIQQRVKZQFGMNS-LWXXGSTLSA-N	358.434	3.298	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@@]2(C)O[C@@H]2C1	2356433326	HFJDFASFPZRYNF-AJGRXUDCSA-N	366.498	3.292	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@]2(C)O[C@H]2C1	2356433329	HFJDFASFPZRYNF-SACAXFFCSA-N	366.498	3.292	30	1	FGEF	
CC(NCCNC(C)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356754269	RDFNRVHPWNOKND-GOFCXKROSA-N	356.510	3.204	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c(Br)c1[N+](=O)[O-]	587911433	GOKRQATYEMIOEN-UHFFFAOYSA-N	370.590	3.153	30	1	FGEF	
COc1cc(-c2c(C#N)nnn2-c2cccc(Cl)c2)cc(OC)c1OC	103230353	AODAGYGNZDUVNE-UHFFFAOYSA-N	370.796	3.485	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)C=Cc1ccccc1)OC(C)(C)[C@H](O)C2	2356785140	RRZAYLBTMJCGOF-GOSISDBHSA-N	354.402	3.371	30	1	FGEF	
O=C(OCC#CCSc1nnc(-c2ccco2)o1)c1ccc(F)cc1	36381520	OCISBYRFPWWMQL-UHFFFAOYSA-N	358.350	3.421	30	3	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2cccc(C)c2)[C@@H]1CO	95667128	PEHHSCGCAUSKJB-QHAWAJNXSA-N	363.461	3.434	30	1	FGEF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccc(-n4cccn4)cc3)c(C#N)c2c1	587650645	AXIFSLWJFNCLFZ-UHFFFAOYSA-N	362.414	3.296	30	1	FGEF	
C#CCOc1ccccc1-c1cc(-c2ccccc2OCC#C)[nH]c(=N)n1	1857580654	XGNJPCLWXNJTRH-UHFFFAOYSA-N	355.397	3.247	30	1	FGEF	
CC[C@@H](C)[C@H]1[C@](C)(O)C(=O)[C@H]2C[C@](C)(O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)/C=C\O	105563086	YRYPVWAJOMXOHH-ITBWMFDCSA-N	366.498	3.043	30	1	FGEF	
COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)C[C@@H](C)CC(C)(C)C)cc1	29397814	ZLXAYIGZHIXCJX-CZUORRHYSA-N	371.499	3.195	30	1	FGEF	
CCNC(=O)NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1	28220744	GEFNIAOKXZMGQT-ZHACJKMWSA-O	360.437	3.143	30	1	FGEF	
CCCc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880240	HYMYBGJGDVZTLQ-UHFFFAOYSA-N	362.260	3.446	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C[C@@H](N=O)C(=O)O)ccc1O	587900293	LWDTXMSFKMZXIT-OAHLLOKOSA-N	359.765	3.216	30	1	FGEF	
COc1cc(C=C2C(=O)C=CC2=O)cc(OC)c1OCc1ccccc1	169345603	UUSWDVGIRVGUFM-UHFFFAOYSA-N	350.370	3.374	30	1	FGEF	
CC(C)C(=O)C1=C(C(C)C)OS(=O)(=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	1857597295	KSJVMEPYTPFLPK-CQSZACIVSA-N	367.423	3.174	30	1	FGEF	
CCCCCCCC=C(C)[C@H](O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC	2356462482	SZDORSKCYIOHRW-SQNIBIBYSA-N	353.503	3.454	30	1	FGEF	
C=C(C)COC1=CC(=O)/C(=C2/NC=NC=C2Oc2ccc(OC)cc2)C=C1	100487836	VKVDMIZEJAIVNB-DYTRJAOYSA-N	364.401	3.417	30	3	FGEF	
COc1ccc2c3c(n(C)c2c1)[C@H]1C[C@H]2C(C(C)=O)=COC[C@@H]2[C@@H](C3)N1C	14417368	XFPCHWBAIJUKFN-GDVKCFTOSA-N	366.461	3.224	30	1	FGEF	biogenic
Cc1c(O)cc2oc(=O)c(C3=CC(=O)C[C@H](C)O3)cc2c1[C@@H](C)[C@H](C)O	86053302	GLPFFVIGRLDBSW-NHCYSSNCSA-N	358.390	3.010	30	1	FGEF	biogenic
COC(=O)c1n[nH]c(C#Cc2cc(Cl)ccc2OC)c1Br	587912627	UEDJOMPFMRETRC-UHFFFAOYSA-N	369.602	3.021	30	1	FGEF	
COC1=C(OC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc2C1=O	587402574	FKCKNEDTHJCEER-OAQYLSRUSA-N	365.385	3.139	30	1	FGEF	
C=CCN1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587583019	PTYTUPYXVHNCET-GOSISDBHSA-N	351.402	3.374	30	1	FGEF	
Cc1ccc(S(=O)(=O)/N=C(\O)NC23C[C@@H]4C[C@@H](CC(F)(C4)C2)C3)cc1	17214441	LDNKPWXUUQRYFH-MWABVPJASA-N	366.458	3.248	30	1	FGEF	
C/C(=C1/C(=O)C(=O)c2ccccc2C1=O)c1c(O)c(O)c2ccccc2c1O	169714713	WNAMFPIJVWDCGT-YBEGLDIGSA-N	374.348	3.378	30	1	FGEF	
Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21	1857767544	RGFGSHDWFCMDPT-UHFFFAOYSA-N	357.369	3.328	30	1	FGEF	
N#Cc1ccc(CN2CC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1	4237961	FJXWIPIYPYWRKO-UHFFFAOYSA-N	363.436	3.436	30	1	FGEF	
C[C@H](O)CCC[C@H](O)C=C[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O	2356387741	GLZQRQRHUIYONC-XSLAGTTESA-N	352.471	3.251	30	1	FGEF	
N#Cc1c(NC(=O)c2cccc(OCCCN)c2)sc2c1CCCC2	103264054	SSDJZHDSXXIXBS-UHFFFAOYSA-N	355.463	3.478	30	1	FGEF	
O=C1C([N+](=O)[O-])=Cc2oc3c(c2/C1=C/NCc1ccccc1)CCCC3	100465264	YDLIBWFSYBRPBK-QINSGFPZSA-N	350.374	3.489	30	3	FGEF	
O=C1CNCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c[nH]nc1N2	118046161	PKHAVOMUYFFXON-LJQANCHMSA-N	358.401	3.186	30	1	FGEF	
C[C@H](CO)CCC[C@H](C)C1=CC[C@](C)(O)[C@@H]1CC1=C(O)[C@H](O)CCC1=O	2356493350	PCLCDPVEEFVAAQ-XILZSIONSA-N	366.498	3.045	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@]3(C)C[C@@H]12	2356546459	LLIQAQNZCRSYEJ-YKHZUEPJSA-N	360.450	3.089	30	1	FGEF	
C[C@H](O)CCC[C@H](O)C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O	2356560308	RXYQCXVUMLSFHM-XLAORIBOSA-N	350.455	3.027	30	1	FGEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3O[C@@H]3CC[C@@H]2[C@@](C=O)(CC(=O)c2ccoc2)[C@H]1C	2356570590	PAKQVNKBWMVVTD-HFCKHCKESA-N	374.433	3.193	30	1	FGEF	
C=C(C)[C@@H](COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)OC	14814375	TTZZEQICBDRDET-QGZVFWFLSA-N	368.385	3.152	30	1	FGEF	biogenic
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@@]21C	261494560	BGEJDLFWYUUIAP-KUCUCIFSSA-N	360.494	3.055	30	1	FGEF	world
CN1C(=O)C(c2ccc(C=O)s2)=C(c2ccccc2)C12C=CC(=O)C=C2	473127316	AZKCEWPQNRKRAU-UHFFFAOYSA-N	361.422	3.377	30	1	FGEF	
N#CC[C@]1([C@H]2CCOC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587568320	HNEMTHZDJQSEIA-QKMWGZLOSA-N	351.358	3.043	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1CC(=O)O	587899565	ACZCLBUHBUXZDD-UHFFFAOYSA-N	360.793	3.393	30	1	FGEF	
N#Cc1nc(Cl)cc2nc([C@H](O)c3ccc(Br)cc3)[nH]c12	586996619	IGIOXRRRQWTXBK-CYBMUJFWSA-N	363.602	3.327	30	1	FGEF	
CC(C)(C)NC[C@H](O)CON=C1c2ccccc2CCc2ccccc21	169326561	HGBYRYPGJLGJJH-SFHVURJKSA-N	352.478	3.303	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@@H](OC(C)=O)C(C)=C[C@H]12	2356628862	IHTPDLSMQBZELS-ZIVNCQHPSA-N	350.455	3.435	30	1	FGEF	
C=C(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(NC)[C@@H]3CC[C@](C)(O)[C@@H](NC)[C@H]32)O1	2356814563	CIWWFQXELAKVEO-XQJOZJDQSA-N	364.574	3.254	30	1	FGEF	
CO/N=C(\CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1	36476244	MBYKQBGSIZDRKG-FCDQGJHFSA-N	356.445	3.174	30	1	FGEF	
CCCCCCCCOc1ccc(CC2(C)C(=O)NC(=O)NC2=O)cc1	34801769	UXMLHHOBOIXMAT-UHFFFAOYSA-N	360.454	3.341	30	1	FGEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3[C@@H](OC)C[C@@]21C	238765844	VEOHTUFTOVEAPW-VFGFUQHSSA-N	356.462	3.246	30	1	FGEF	
N#Cc1nc(Cl)cc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c12	587041655	OOBORUXZETUCJE-DZGCQCFKSA-N	355.854	3.429	30	1	FGEF	
O=CC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880346	XMCRHIDHHKHFSK-UHFFFAOYSA-N	374.223	3.085	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)c([N+](=O)[O-])cc1Cl	587899827	HVPKJPGFONGTSP-UHFFFAOYSA-N	365.172	3.409	30	1	FGEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cnccc2[nH]1	587089272	OASLSVSNFCFQHD-UHFFFAOYSA-N	363.164	3.040	30	1	FGEF	
COc1cc2c3c(c1)OC1(CCN(Cc4ccc(C#N)cc4)CC1)[C@@H](C2)C3=O	587438674	QPIZYLRYGMCQEF-IBGZPJMESA-N	374.440	3.349	30	1	FGEF	
C=C(Cl)CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1	13561110	MPGCZECNRNXLLH-UHFFFAOYSA-N	355.265	3.200	30	1	FGEF	
CCCCCCCCCCC[C@H](O)CC(=O)O[C@@H](CO)COC(C)=O	2356407579	FLKBJGSHCRELEP-ROUUACIJSA-N	360.491	3.126	30	1	FGEF	
COC(=O)c1ccccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1	116760149	KFJLAXZSEQEHQY-QHKWOANTSA-N	350.370	3.434	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=CC(=O)C([C@H](C)O)=C(C)[C@@]3(CCC(=O)O)CC[C@@]21C	2356476642	MHBCQMRLJQUUKQ-VRNQQGEMSA-N	374.477	3.459	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	36189535	RKHXSEWVQGJCRM-KVBTWZCSSA-N	358.526	3.426	30	1	FGEF	
C=CCNC1=N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C(C)N1C	199422425	QBAYMPBKLNJCGP-OAHLLOKOSA-N	367.371	3.271	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OC(C)=O	587900508	QQJDIMALGAABOD-UHFFFAOYSA-N	358.777	3.495	30	1	FGEF	
C=CCOC(=O)N[C@@H](c1ccc(Br)cc1)C(C(C)=O)C(C)=O	102631427	LVLKHPNDHLOTMH-HNNXBMFYSA-N	368.227	3.197	30	1	FGEF	
COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O	2356864798	VZMSCIKIANDZNI-UHFFFAOYSA-N	368.385	3.370	30	1	FGEF	
CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)Nc1ccc(N)cc1	299834359	LGFUOUISOAJVEJ-DQWKBPCHSA-N	354.450	3.386	30	1	FGEF	
CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1	586939424	OMUJVZZIHJIKSE-GFCCVEGCSA-N	354.435	3.178	30	1	FGEF	
CC(C)(CN)c1nc(-c2ccncc2)c(-c2ccc3c(c2)CC/C3=N\O)[nH]1	40918549	LDEBZDNGSPAYOQ-YZSQISJMSA-N	361.449	3.500	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(Br)c3[nH]2)C1=O	587038100	CSGBSKXYZKLBKF-JTQLQIEISA-N	366.240	3.118	30	1	FGEF	
CCN1CCN(CC/N=C2/NC(C)(C)C3(CCC(C)CC3)S2)CC1	1772582877	SJANXYSEXWRFED-UHFFFAOYSA-N	352.592	3.044	30	1	FGEF	
O=c1cc(-c2ccccc2)oc2cc(OC[C@@H]3CO3)cc(OC[C@H]3CO3)c12	1857745181	RZEWIOZSINTPGY-HZPDHXFCSA-N	366.369	3.015	30	1	FGEF	
CC=CC[C@H](C)C[C@H](C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356324868	UWEVFTSLJNMTDZ-ZQIUZPCESA-N	357.450	3.443	30	1	FGEF	
CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2c(cc1O)OCO2	2356842392	MXKITJHCVTUMHP-UHFFFAOYSA-N	374.309	3.164	30	1	FGEF	
CC(C)C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NCC#N	82064968	BQMMATHVKBLBNH-IBGZPJMESA-N	365.433	3.263	30	1	FGEF	
COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C#N)nn12	96933196	PNSCSWQRGNOPKL-UHFFFAOYSA-N	362.176	3.169	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(-c3nc(Cl)cnc3Br)[nH]c12	587005364	FQRFEPDWCSZESZ-UHFFFAOYSA-N	369.997	3.356	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nncnc2c1	587886440	HGHVXBYASDFWBD-UHFFFAOYSA-N	371.227	3.042	30	1	FGEF	
CO/N=C(\C)c1cccc(OCc2ccccc2/C(=N\OC)C(=O)OC)c1	1772623580	HMXWUFHFKWQWNN-PQPQYNOBSA-N	370.405	3.160	30	1	FGEF	
C[C@](O)(CN1CCc2c(F)cccc21)C(=O)Nc1ccc(C#N)c(Cl)c1	1857583709	BOONXORHRXYEMO-IBGZPJMESA-N	373.815	3.103	30	1	FGEF	
COc1cc2c(c(OC)c1OC)[C@H](c1cc(C#N)ccc1F)CC(=O)N2	1857643118	NKGZHGSJJPUXPS-LBPRGKRZSA-N	356.353	3.197	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@H](Cc1ccc3c(c1)OCO3)[C@H]2C	2356444879	MTLJGULDLAKMRZ-IFCGJNOESA-N	354.402	3.347	30	1	FGEF	
CC(C)COc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1	28362647	OGFMKWLVMNSGRN-UHFFFAOYSA-N	366.465	3.410	30	1	FGEF	
N#C[C@@H](Cc1ccc2oc3ccccc3c2c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219307606	AMDWUZAQDYEPGE-IWLLQYOYSA-N	359.429	3.277	30	1	FGEF	
CN(C)CCOc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N	82150729	DLCBGCHGERKSJS-UHFFFAOYSA-N	368.828	3.234	30	1	FGEF	
CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(C)CCCC	143973033	PVIBJXUTUATJGL-MDZDMXLPSA-N	358.486	3.427	30	1	FGEF	
C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)NC3CCCCC3)[C@H]2CO)cc1	95896022	NNXKPZNWPQRZNC-KJSQXSSYSA-N	353.466	3.414	30	1	FGEF	
CC[C@@H]1OC=CC(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12	587830468	FKSXIKCEJSXDKZ-JVZDSHEPSA-N	354.219	3.209	30	1	FGEF	
O=Cc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587893744	BGEGBNZJWOJSGW-UHFFFAOYSA-N	365.191	3.050	30	1	FGEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCS(=O)(=O)C2	963190368	NDYNHIFUDCWHBO-RTWAWAEBSA-N	366.486	3.213	30	1	FGEF	
C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1C#N)C(F)(F)F	13760210	FJAGWECCLIENLR-KRWDZBQOSA-N	362.307	3.041	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)COC)cc2)cc1	169706236	CJXPJMMSUGVRHM-QGZVFWFLSA-N	351.446	3.179	30	1	FGEF	
Cc1cc(=O)oc2cc(O[C@H]3C=C[C@H](C#CC(C)(C)C)O[C@@H]3CO)ccc12	7992167	XKKZGDBDLSLGEV-MOXGXCLJSA-N	368.429	3.214	30	1	FGEF	
CC(=O)O[C@]1(C)C=C2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@@H]2[C@@H](CC1)C2(C)C	2356706215	XSYOQHXPCXHECP-VGLPTZKRSA-N	374.477	3.156	30	1	FGEF	
Cc1occc1-c1ccc(C[C@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)c(F)c1	219320984	SJILLKINMISQMS-XLSPSMHOSA-N	367.424	3.086	30	1	FGEF	
C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	238784895	KLHULEAAWYWJOL-LBVXFGTMSA-N	374.477	3.335	30	1	FGEF	
N#Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877367	GXCZDOIWWJOMQT-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
COC(=O)c1nn(C)c2cccc(C#Cc3cc(Cl)ccc3OC)c12	587911168	LVGWVXCEYXFZEA-UHFFFAOYSA-N	354.793	3.422	30	1	FGEF	
COc1cc(COC2=CC(=O)c3ccccc3C2=O)cc(OC)c1OC	1772597893	FORDSKIFOMFMMM-UHFFFAOYSA-N	354.358	3.192	30	1	FGEF	
Fc1ccc(OCCO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)cc1	169311214	HFOPSYGGOYGDPW-HLNJFSBGSA-N	367.380	3.456	30	1	FGEF	
Cc1nc(C(=O)N[C@@]23CCC[C@@](C#Cc4cnccn4)(CC2)C3)cs1	205001637	OYFQWGAOVSXFKN-MOPGFXCFSA-N	352.463	3.116	30	1	FGEF	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(N)=O)cc3)o2)SC1=S	28710839	NCEGCKPTYIGWRR-GDNBJRDFSA-N	370.455	3.433	30	1	FGEF	
Nc1ccccc1-c1csc(NC(=O)CCCCCCC(=O)NO)n1	66262293	YBFHKLAOPFPEMM-UHFFFAOYSA-N	362.455	3.177	30	1	FGEF	
COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1	61969033	MAYFWPHGGBFRMB-UHFFFAOYSA-N	372.467	3.324	30	3	FGEF	
C=CC[C@@]1(C)c2c(C)c3c(c(O)c2O[C@H]1O)C(=O)C(C(C)C)=C(O)C3=O	5116166	WKRCSOAPKREAOF-UXHICEINSA-N	358.390	3.092	30	1	FGEF	biogenic
N#C[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CC1	95896232	PTIQMDSIRHZSKU-UFYCRDLUSA-N	350.393	3.082	30	1	FGEF	
C=C1CC[C@@H]2CCC(=O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](OC(C)=O)C1)C2(C)C	238782273	KAOXFKSKTBAEIB-OBPVYZMISA-N	362.466	3.300	30	1	FGEF	
CCOCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68573502	BRHQZBWAPNTZCM-UHFFFAOYSA-N	351.165	3.175	30	1	FGEF	biogenic
NCc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587894705	WLGBORVROCRZDM-UHFFFAOYSA-N	365.235	3.302	30	1	FGEF	
CCOC(=O)[C@H](CCC#N)[C@@]1(C)NCCc2c(OC)ccc(Cl)c21	963270302	OKAOEEPFFJSDAX-SCLBCKFNSA-N	350.846	3.193	30	1	FGEF	
CC(C)Nc1nc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1	1857593253	PJPUXSYJYLFQDS-UHFFFAOYSA-N	373.407	3.495	30	1	FGEF	
O=C(/C=C/c1ccc(Br)cc1)c1ccc(-n2cnnn2)cc1	1857598156	LUYYVKAHPYVUAM-XCVCLJGOSA-N	355.195	3.321	30	1	FGEF	
C=CC[C@@H]1C(OC)=C[C@H](OC)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@H](C)[C@H]12	2356645100	FRQWCFJPKXZLQT-IWYFSULWSA-N	374.433	3.179	30	1	FGEF	
C=C(C)C(=O)Nc1cc(-c2ncnc3[nH]cc(C(=O)OCC)c23)ccc1F	218974111	PTPCUNRKSCXYBJ-UHFFFAOYSA-N	368.368	3.455	30	1	FGEF	
CCS(=O)(=O)Nc1ccc(-c2ccc(C#N)n2C)c(C(F)(F)F)c1	34949106	MZUYPFIOEIBRRF-UHFFFAOYSA-N	357.357	3.344	30	1	FGEF	
COc1ccc(CCNS(=O)(=O)c2ccc(N=[N+]=[N-])cc2)cc1OC	96933868	OUUMCVSHLYCJIS-UHFFFAOYSA-N	362.411	3.167	30	1	FGEF	
CO[C@@H]1C[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]2(C)[C@H]1C(C)=O	255223372	KPWAREUOOKDAJN-FUZNTBAXSA-N	358.478	3.095	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1cccc(OC)c1OCC#N)[C@@H](C2)C3=O	587431087	YQNJVURIBFQKMM-LIRRHRJNSA-N	351.358	3.095	30	1	FGEF	
Cc1cn2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ncc2n1	587890900	FWMMWWZUMGWSRV-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1NC(C)=O	587902369	SOMJKPAABSKEBV-UHFFFAOYSA-N	357.793	3.493	30	1	FGEF	
C#CCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)[C@H]31	95553070	AHXHNAIJGWDRMO-NRFANRHFSA-N	357.413	3.327	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)NC(C)C)c1	587918522	VISZIQXXJLSQQV-UHFFFAOYSA-N	363.866	3.435	30	1	FGEF	
COc1cc2c3c(c1)O[C@](C)([C@H](C#N)c1nc4ccccc4[nH]1)[C@@H](C2)C3=O	587437171	FDEQCBNRMFBGAL-QTCYRWPVSA-N	359.385	3.385	30	1	FGEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587192235	XCYDFQLGGMTTGW-HNNXBMFYSA-N	361.449	3.326	30	1	FGEF	
O=C(/C=C/c1cccc(OC(=O)N2CCOCC2)c1)c1ccccc1O	1857619457	JQPNYNBANGCKPS-CMDGGOBGSA-N	353.374	3.119	30	1	FGEF	
COc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccc(F)cc2F)cc1	7992594	JSKNNMKBTDEFDE-VPOCJQGESA-N	372.367	3.088	30	1	FGEF	
CC(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	27429349	RKHXSEWVQGJCRM-SMKPUJKUSA-N	358.526	3.426	30	1	FGEF	
CCOC(=O)[C@H](C)SC1=C(NC(C)(C)C)C(=O)c2ccccc2C1=O	40584209	XNGJMVGPDYEXKQ-NSHDSACASA-N	361.463	3.350	30	1	FGEF	
COc1cc(/C(=N/O)c2nc(-c3ccsc3)no2)cc(OC)c1OC	653774534	LMCASSRCQTVXBD-AQTBWJFISA-N	361.379	3.051	30	1	FGEF	
Cc1c2c(nc3c(/C(O)=N/Cc4ccc5c(c4)OCO5)cnn13)CCCC2	3035478	MGLCDICUMCUQGQ-UHFFFAOYSA-N	364.405	3.150	30	1	FGEF	
CC[C@H](C)Oc1nccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)n1	169706366	CMFLXVBEKRLBCO-CVEARBPZSA-N	351.450	3.121	30	1	FGEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)NC4(CO)CC4)ccc3c2)cc1	584629294	CWDHFTMZUJGJOI-UHFFFAOYSA-N	359.385	3.153	30	1	FGEF	
CCCCCC(=O)C=CC=CC=CC=C[C@@H](O)[C@H](O)CCCC(=O)O	2356284578	KMQGFEBCBYXSPZ-RTBURBONSA-N	350.455	3.337	30	1	FGEF	
CCC(=O)C1=C(OC(C)=O)[C@H]2Cc3c(n(C)c4ccccc34)[C@H](C1)N2C	102962476	CHQJLOOUPOTVOL-ZWKOTPCHSA-N	352.434	3.276	30	1	FGEF	
COC1=C[C@H](C(=O)NCc2ccccn2)[C@H](C)[C@H](c2ccccc2)CC1=O	66138213	RGTSJQGSLJMFMQ-LZQZEXGQSA-N	364.445	3.237	30	1	FGEF	
Cc1cc(=O)oc2cc(NC(=O)CCCCCCCC(=O)NO)ccc12	261191111	ZFQQNAXAWFWRBG-UHFFFAOYSA-N	360.410	3.276	30	1	FGEF	
CN(C(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-])c1ccccc1	13833661	XKUQHVAHSNNUKB-PBHICJAKSA-N	373.796	3.074	30	1	FGEF	
Cn1ccnc1[C@@H]1C2=C(CC(C)(C)CC2=O)Oc2nc3c(c(N)c21)CCC3	1857601980	BHCQXZJEQIQWKP-MRXNPFEDSA-N	364.449	3.054	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)CC(C)C)[C@H]12	2356407141	QUXRIHQIOTWOIB-SOLBZPMBSA-N	362.422	3.183	30	1	FGEF	
O=C(O)C[C@@H]1[C@@H]2C=C[C@@H]3C(c4ccc5c(c4)OCO5)=CC(=O)[C@@H]4C[C@@H]1[C@@H]2[C@@H]34	2356733471	XUGZSQAHEIOBCL-CYTMFRMKSA-N	364.397	3.157	30	1	FGEF	
CS(=O)(=O)c1cccc(-c2c(O)nc3cc(Cl)c(C#N)cc3c2O)c1	36185234	IJIKHUPDFREEAI-UHFFFAOYSA-N	374.805	3.242	30	1	FGEF	
CCC#CCOC(=O)[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(C)C	82070299	XDLAPBYFEAKVBV-SFHVURJKSA-N	368.433	3.361	30	1	FGEF	
CC(=O)O[C@@]12C=C(C)C(=O)/C1=C/[C@@](C)(O)CC[C@H]1[C@@H](C[C@@H](C)C2=O)C1(C)C	95909260	NOEXGDRUUFCERP-ZYHVABQOSA-N	374.477	3.156	30	1	FGEF	biogenic,in-vitro
CCCCCCCN1C(=N)NC[C@@H]1CCCCN1C[C@@H](CCC)NC1=N	299861392	LCFRTZBAWQDNQL-MSOLQXFVSA-N	364.582	3.344	30	1	FGEF	
N=C(NOC(=O)Nc1ccccc1C(F)(F)F)c1ccc2nonc2c1	653692097	FDBMTPKYUZDKGS-UHFFFAOYSA-N	365.271	3.320	30	1	FGEF	
CC[C@@H]1OC=CC(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12	587830467	FKSXIKCEJSXDKZ-BNGAFQBXSA-N	354.219	3.209	30	1	FGEF	
N#C[C@@H](F)[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21	962898946	GKBNDXNHMFRGSK-DAYGRLMNSA-N	362.763	3.183	30	1	FGEF	
N#Cc1ccc(Nc2nccc(C(=O)c3c(F)cc(C#N)cc3F)n2)cc1	1772575078	GBSVMPXHSUFWLR-UHFFFAOYSA-N	361.311	3.473	30	1	FGEF	
N#Cc1ccc(Nc2nc(N)nc(Oc3c(F)cc(F)cc3F)n2)cc1	5933187	NXZMEWKFXJJHGZ-UHFFFAOYSA-N	358.283	3.279	30	1	FGEF	
C=CC[C@@H]1OC(=O)[C@](C)([C@@H]2C[C@@H](CCc3ccccc3)OC(C)(C)O2)[C@@H]1O	2356662300	KNVDJDOAMHEZMG-GPUAKUCWSA-N	374.477	3.398	30	1	FGEF	
C=C(COC(C)=O)[C@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CC	2356680914	YQWQVUUCNNQEDF-MOPGFXCFSA-N	374.389	3.026	30	1	FGEF	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)CCC(=O)[C@]3(C)[C@H]1C2	2356710758	SNDKOELNUHQSEY-DJBGBVRJSA-N	362.466	3.291	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(C#CC3CC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1	95896270	JANMIEHCIPDHLD-BHIFYINESA-N	374.415	3.080	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897931	NNNWBBIMLFTPNA-ULQDDVLXSA-N	361.228	3.486	30	1	FGEF	
O/N=C/c1cn(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)c2ncccc12	653709171	WBQHBDMGBZDMHD-QPSGOUHRSA-N	370.775	3.266	30	1	FGEF	
C=CCOc1ccc(OCC=C)n1-c1cnc(C)c(Br)n1	587939967	GEQNDGQGDUQCKT-UHFFFAOYSA-N	350.216	3.468	30	1	FGEF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2nc(C#N)c(C#N)nc2[nH]1	587114251	RMYDFAODSSDWET-SECBINFHSA-N	356.311	3.461	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CNCCn2ccnc2)o1	587911969	AFEMICUPMFSMTJ-UHFFFAOYSA-N	355.825	3.328	30	1	FGEF	
N#Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587877326	DWQGNQPHTXBUGK-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(CC(=O)O)c([N+](=O)[O-])cc1F	587915937	WYNXNXZRNOUVLL-UHFFFAOYSA-N	363.728	3.423	30	1	FGEF	
CCc1ccc(/N=C2/S[C@@]3(C[C@@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772648482	YGRNWIZRVOUDSG-YOUZRYBKSA-N	352.463	3.345	30	1	FGEF	
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C(=O)C=[N+]=[N-]	13604314	WKVYZSVMKCPHFE-HPEZHBDHSA-N	370.493	3.365	30	1	FGEF	
CC[C@@H](C)C(=O)O[C@H]1C[C@@]2(C)O[C@]23C[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@H]13	165950298	ZNGHAWGHVJXQJS-YSLDWBNJSA-N	350.455	3.100	30	1	FGEF	
COC(=O)C=C(C)CC[C@@H]1[C@](O)(C=O)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C	2356420638	JAORBPJWIWGMKD-ZHOIUHGQSA-N	366.498	3.029	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2cccc(C)c2)[C@@H]1C#N	95667215	PEHHSCGCAUSKJB-PWRODBHTSA-N	363.461	3.434	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCNC2	587884862	SUYALNPSEGUKKU-UHFFFAOYSA-N	373.283	3.350	30	1	FGEF	
CCOC(=O)c1[nH]nc(OC(F)F)c1C#Cc1cc(Cl)ccc1OC	587915815	WKRBIZIGGHIXMJ-UHFFFAOYSA-N	370.739	3.250	30	1	FGEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCC[C@@H]1CO1	1772643390	RZLTWMUPWCPVNX-ODGLXGDJSA-N	361.401	3.375	30	1	FGEF	
O=C1C(O)=C([C@H](NCc2ccccn2)c2ccccn2)C(=O)c2ccccc21	1772640876	FKWZARFZTXHOEY-LJQANCHMSA-N	371.396	3.199	30	1	FGEF	
C[C@@](NC(=O)c1ccsc1)(c1cn(CC#N)nn1)[C@H]1CC[C@H](C)CC1	101594285	MEHDKDKCBBBTSM-JOQOYGCGSA-N	357.483	3.335	30	1	FGEF	
CC(=O)c1ccc(Br)cc1NC1=CC(=O)c2ncccc2C1=O	1639342	NNZSFLLODLQQBM-UHFFFAOYSA-N	371.190	3.422	30	1	FGEF	
CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCC#N)c1	4050024	OZFCFODIOODFCS-UYAOXDASSA-N	363.417	3.207	30	1	FGEF	
CC[C@H](C)N(C)c1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	113409405	XDXDXOIRVRSAJL-SJORKVTESA-N	364.493	3.178	30	1	FGEF	
C=CC(C)(C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@@H]([C@H](C)CC)N2	2356715230	RNSOUHHDODDYEH-ZXYWRSMDSA-N	369.509	3.491	30	1	FGEF	
C/C(=N/N=C(\S)N1CCN(c2ccccn2)CC1)c1ccc(C)cc1	40763456	KDBQLUCGAMAAAZ-PGMHBOJBSA-N	353.495	3.222	30	1	FGEF	
CC[C@H](/C=C(C)\C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)CO	238750886	RZNMCGWGYUMEOL-OWYNWRLBSA-N	369.417	3.157	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2cccc(O)c2)N1	587832537	JUIBMQHWZOIIHU-BMLIUANNSA-N	364.214	3.271	30	1	FGEF	
CCc1ccc(/N=C2\S[C@]3(C[C@H]3c3ccnc(N)c3)C(=O)N2C)cc1	1772576219	YGRNWIZRVOUDSG-HMYZABFWSA-N	352.463	3.345	30	1	FGEF	
CCCCCCCCCC(=O)N[C@@H]1Cc2ccc(S(N)(=O)=O)cc2C1	14947461	CWOKTKYGRFERNA-QGZVFWFLSA-N	366.527	3.058	30	1	FGEF	in-vivo
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc3c(c2)Cc2ccccc2-3)C1	1857581642	IJVWKHWPZFFQES-TTXZLZEXSA-N	364.445	3.405	30	1	FGEF	
O=C(O)[C@@H]1CCN(CCO/N=C/c2ccccc2-c2cc(F)cc(F)c2)C1	1857621319	LYJXLKMDLUTJJV-AQXNZCSYSA-N	374.387	3.389	30	1	FGEF	
CCCCCCCCCCCC=C[C@@H](O)[C@H](N)COP(=O)(O)O	2356343114	IQHNJQKWEMCXAD-HZPDHXFCSA-N	351.424	3.261	30	1	FGEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@]2(OCC)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	53312784	YNGLXZUKGYZCFL-HVSHFNCVSA-N	374.433	3.000	30	1	FGEF	
CC[C@@H](C)C=C(C)C=CC(=O)C1=C(O)[C@@H](Cc2ccc(O)cc2)NC1=O	2356567419	SYRNKUQPFVFKTE-CXAGYDPISA-N	355.434	3.363	30	1	FGEF	
C[C@H](CO)CCC[C@@H](C)C1=CC[C@](C)(O)[C@@H]1CC1=C(O)[C@H](O)CCC1=O	238765356	PCLCDPVEEFVAAQ-UCHFETIBSA-N	366.498	3.045	30	1	FGEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](CO)N(C(=O)NC2CCCCC2)[C@H]1C#N	95871992	BCTZQPQYYBICNB-XSPHHOSUSA-N	353.466	3.414	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2C(=O)CCCC2=O)s1	587921258	YVXHNTJFNSYBLT-UHFFFAOYSA-N	360.822	3.248	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H](Cc1ccc3c(c1)OCO3)[C@@H]2C	685935802	MTLJGULDLAKMRZ-JRQSSSKMSA-N	354.402	3.347	30	1	FGEF	biogenic,in-vitro
C=C(C(=O)O)[C@@H]1CC[C@](C)(O)C(=O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1	2356400534	BUGWIYVUMIYWKH-BEKAIBRUSA-N	350.455	3.412	30	1	FGEF	
CCOC(=O)CSc1nc(-n2nc(C)cc2C)c2c(c1C#N)CCCC2	66099104	OZVUADQILHQXIP-UHFFFAOYSA-N	370.478	3.290	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3cnc[nH]3)cc2)cc1	219236014	ZXNGUEQXGGHNRC-KRWDZBQOSA-N	373.456	3.456	30	1	FGEF	
N#Cc1cccc2c1OC[C@@H](c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)C2	49037612	DKKOUYUCRMLUSE-HNNXBMFYSA-N	368.400	3.192	30	1	FGEF	
Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c3nc(N)ccc23)c1	95559697	BDFDDNBUMMBWBK-UHFFFAOYSA-N	355.405	3.394	30	1	FGEF	
N=c1[nH]ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12	587089996	HPNWZFZRNIBMEM-UHFFFAOYSA-N	352.160	3.295	30	1	FGEF	
CCOc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1	14946164	VPNMBISKDWTTGB-FOKLQQMPSA-N	359.393	3.055	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)/C=C/c1ccccc1)OC(C)(C)[C@H](O)C2	15216762	RRZAYLBTMJCGOF-QZEKMECESA-N	354.402	3.371	30	1	FGEF	
C=C1CC[C@H]([C@]2(C)CC[C@H](C(C)(C)NC)O2)[C@@H]2[C@@H]1CC[C@@](C)(O)[C@H]2NC	2356841079	NEMWFIFFLWGFIO-OGZUYTBBSA-N	364.574	3.254	30	1	FGEF	
N#C[C@H](Cc1ccc(-c2ccsc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219319081	CUGBXLAZKQOEHU-RUENVJTFSA-N	369.465	3.246	30	1	FGEF	
NC(=S)N/N=C(\c1ccccc1)c1cccc([C@H](O)c2ccccc2)c1	145535355	FJWDUFMZXRQPDL-PAYQVUOSSA-N	361.470	3.354	30	1	FGEF	
Cc1ccc(C(=O)NCc2ccc3cc(C(=O)NO)sc3c2F)s1	299865919	OIELCNRAWVHSOM-UHFFFAOYSA-N	364.423	3.459	30	1	FGEF	
CCCNc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1	14946166	UUZWUKJJOLIQMT-BRJLIKDPSA-N	372.436	3.478	30	1	FGEF	
CCCNC(=S)N/N=C1\C[C@H](c2ccc(O)cc2)Oc2cc(O)ccc21	58651220	NAQHWVCJMZRMIU-GFXBCDTMSA-N	371.462	3.200	30	1	FGEF	
COc1oc([C@]2(C)[C@H](C)[C@]3(C)[C@@H]4O[C@]4(C)[C@@H]4O[C@@]4(C)[C@H]32)c(C)c(=O)c1C	2356797273	NTKGUTHHGBIWPA-ALJKOTDHSA-N	360.450	3.124	30	1	FGEF	
CC=CC(=O)C[C@@H]1C(=O)C=C[C@]1(CCCCCCCC(=O)O)OC(C)=O	2356847493	OWTADLKGUKYLCP-XLIONFOSSA-N	364.438	3.394	30	1	FGEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C(=O)OC)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	85854624	DBSZDVZLFLCIOQ-ABZJJKDRSA-N	374.433	3.192	30	1	FGEF	in-man
COc1cc(CCC(=O)/C=C/CCc2ccc(O)c(OCO)c2)ccc1O	85597135	AUGKANJFPPWKKU-HWKANZROSA-N	372.417	3.126	30	1	FGEF	biogenic,in-vitro
O=C(/C=C/c1cn(Cc2ccc(O)cc2)c2ccccc12)CC(=O)C(=O)O	96285865	GNPWHLCOLXMDNQ-JXMROGBWSA-N	363.369	3.021	30	1	FGEF	
COc1cc(/C=C\C(O)=C/C(=O)C[C@H](O)c2ccc(O)cc2)ccc1O	238785916	VWXOCQKDEKTFRM-IYQRRYEJSA-N	356.374	3.254	30	1	FGEF	
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1	587158906	SGCSMUNQRBATPB-UHFFFAOYSA-N	372.425	3.319	30	1	FGEF	
CC(C)(C)CN(Cc1ccc(Cn2cncn2)cc1)c1ccnc(C#N)n1	3947916	AQZYWOZBYVKGLV-UHFFFAOYSA-N	361.453	3.041	30	1	FGEF	
CC(C)OC(=O)[C@@H]1CC[C@H](C)[C@@H](CCC[C@@H]2C[C@@H](O)C[C@H](CC#N)O2)O1	8682221	WGROBAWBPWPUGT-OXKKCRRXSA-N	367.486	3.114	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1O	2356405609	YSOKENZJQWPLRA-LJQANCHMSA-N	354.402	3.482	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)[C@@H](C)CC)[C@H]12	2356638145	SVXWZIOAARZZFZ-QJXUWAPISA-N	350.455	3.171	30	1	FGEF	
COc1c(O)c2c3c(c1O)C(=O)[C@@H]1C(=C3C(C)=CC2=O)O[C@H](C)C1(C)C	2356644223	XIMAORIDJQINRT-XLKFXECMSA-N	356.374	3.218	30	1	FGEF	
Cc1cc(Nc2nc(O[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1	45254842	NUUZIPNBPALDNV-NSHDSACASA-N	353.361	3.106	30	1	FGEF	
COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(C)=O)C2=O	13328125	NLJYCXOIPDVDOA-OAHLLOKOSA-N	358.390	3.297	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C/c4ccccc4F)ncnc32)c1	14946179	AWCNQNVYWWFUAI-AUEPDCJTSA-N	362.368	3.409	30	1	FGEF	
C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](O)[C@@]21CCC(=O)O1	169302454	NHTJEVGHFHTPOI-RNXAVOFCSA-N	356.462	3.341	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@@H](OC(=O)/C=C(\C)CC)[C@@H]12	254131948	ILNNCSSDKBHGFO-UWLQLWDHSA-N	374.433	3.494	30	1	FGEF	
CN(CCC#N)c1nc(N(C)[C@@H]2CCNC2)nc2cc(C(C)(C)C)sc12	1911578942	BECHACSCDYGTIK-CYBMUJFWSA-N	372.542	3.137	30	1	FGEF	
C=CCNS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587217098	TZBSLFSIRLWEQK-UHFFFAOYSA-N	350.443	3.465	30	1	FGEF	
CC(=O)c1c(O)c(CC=C(C)C)c(O)c2c1O[C@@]1(C2)OC(C)=C(C)C1=O	1857616491	LROYZBALXLMJAX-HXUWFJFHSA-N	358.390	3.334	30	1	FGEF	
COc1ccc(C#N)cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1	26967727	JZBGMWMAKKIMJY-UHFFFAOYSA-N	351.797	3.340	30	1	FGEF	
C[C@@H]1CCC(/C=N/c2ccc3ccccc3c2)=C2NC=C(C(=O)O)C(=O)N21	101181359	PPRYZHCXMSVVCO-XIJPWPHISA-N	361.401	3.336	30	1	FGEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc2ccccc2c1	2356616956	MAIDFKDJBNNWMC-SNRMKQJTSA-N	356.491	3.015	30	1	FGEF	
N#Cc1cccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(F)cc4[nH]3)C2)c1	2356766123	KWIPZUWFDZJCPH-VQIMIIECSA-N	368.387	3.313	30	1	FGEF	
CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(Cl)c3)[C@H]2C)cc1	95590055	KORIGYKUUPAWED-RBZFPXEDSA-N	369.852	3.058	30	1	FGEF	
O=Cc1cc(O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878785	URNLEDSAIZPYJR-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
Cc1cc(C#N)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887419	MWIUKEZXMPNCNB-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587041488	WANWCQTUDIVBQP-JTQLQIEISA-N	365.846	3.465	30	1	FGEF	
CCNS(=O)(=O)c1cc(C)cc(C#Cc2cc(Cl)ccc2OC)c1	587918270	JTMLELQLDZSGPO-UHFFFAOYSA-N	363.866	3.355	30	1	FGEF	
Cc1ccc(C#N)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890071	NRPMXKOESVIELL-UHFFFAOYSA-N	358.228	3.279	30	1	FGEF	
C#C[C@@]1(C(OCC)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587598325	XLFCZRUMQPERGV-DYESRHJHSA-N	368.385	3.125	30	1	FGEF	
COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)cc1F	13554001	DYUXFZOEYWGGGZ-ZSOIEALJSA-N	360.337	3.476	30	1	FGEF	
CC(=O)N[C@@H](C)CCc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	113414048	YXCHICIPYDSGIX-INIZCTEOSA-N	363.461	3.265	30	1	FGEF	
NC(N)=Nc1ccc(-c2cc(C(=O)Nc3cccc4ccccc34)[nH]n2)cc1	222131716	OBVVSCOCOPMPAX-UHFFFAOYSA-N	370.416	3.387	30	1	FGEF	
CCC#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(CC)n1	82069245	QCTSLIFOHQGGRE-INIZCTEOSA-N	370.474	3.003	30	1	FGEF	
COc1cc(/C=C/C(O)=C/C(=O)C[C@H](O)c2ccc(O)cc2)ccc1O	238734465	VWXOCQKDEKTFRM-QPBJTIGTSA-N	356.374	3.254	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@H]2CCOC2)N1	587730613	GMDXCRDMCOSQDN-RSAASHCRSA-N	353.235	3.268	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(OCC#N)c(OC)c1)[C@@H](C2)C3=O	587429197	OXNASLMSIKCNMK-VBKZILBWSA-N	351.358	3.095	30	1	FGEF	
C=C1[C@H](O)[C@@]23CC[C@@H](C(C)(C)C(=O)O)[C@](C)(CC(=O)O)[C@H]2CC[C@@H]1C3	14508978	DKUYNSVJKKPQRW-OVNPJXQSSA-N	350.455	3.322	30	1	FGEF	endogenous,in-man
C[n+]1c(COc2ccc(/C=N/Nc3nccs3)cc2)cn2ccccc21	26830303	TZILOBGJWKZOAP-CIAFOILYSA-N	364.454	3.245	30	1	FGEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)O)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12	2356696544	DKTRFHNKYAUGAY-VZEFYGNVSA-N	362.422	3.183	30	1	FGEF	
C=C1NC(=O)c2c(C#Cc3cc(Cl)ccc3OC)cc(OC)cc2N1	587911201	NLAOVAQXSRSDMQ-UHFFFAOYSA-N	354.793	3.384	30	1	FGEF	
Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc2[nH]1	587889669	RZGIWIAJQIGOGU-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
N#Cc1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1	587148669	JWPMRWRPUIUIKT-ZDUSSCGKSA-N	352.344	3.229	30	1	FGEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C)c1cc(C#N)c(S)nc1C	963611167	QEOUWZZBQMYLPJ-PRWKNARSSA-N	369.490	3.365	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)[C@@H](C#N)C[C@]4(C)[C@@H]3CC[C@]12C	5941323	YOKGUUDIKZCAHM-IXOBGGHISA-N	358.482	3.189	30	1	FGEF	
C=C(C)[C@H]1Cc2c(O)ccc(-c3coc4cc(O)cc(O)c4c3=O)c2O1	14947494	YAWLWHBWDHQRRT-MRXNPFEDSA-N	352.342	3.456	30	1	FGEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCC(C)CC1)=CCC[C@@]1(C)O[C@@H]21	1857743741	ODYRDRYCMIISMT-RYLXDESZSA-N	359.466	3.001	30	1	FGEF	
O=C(Cc1nccc2c1[nH]c1ccccc12)O[C@H]1C#CCSCC#CC=C1	254140858	BZCUPYKJHDGJMZ-MRXNPFEDSA-N	372.449	3.480	30	1	FGEF	
CCOC(=O)[C@@]1(O)C[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)O1	49803016	QLPRNLHCKHHZHX-YCRPNKLZSA-N	374.433	3.094	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)c2cc3ccc(O)cc3o2)c1O	140395235	BFJYPPKXXBMMJF-MRXNPFEDSA-N	354.358	3.260	30	1	FGEF	
C=CC[C@]1([C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)C[C@@H](OC)C=CC1=O	34443693	OLGNRSNISGEFFF-MGTBRSBRSA-N	360.450	3.480	30	1	FGEF	biogenic
O=C1CCCC2=C1[C@@H](c1ccncc1)N=C(Nc1nc3ccccc3o1)N2	66157057	NWRCGMAAWGAEJX-GOSISDBHSA-N	359.389	3.342	30	1	FGEF	
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OC(=O)c1ccccc1	40392724	XISDMEPRTFFDJS-IBGZPJMESA-N	358.415	3.436	30	1	FGEF	
C=C(C)[C@@H]1Cc2c(c(C)c(O)c3c2OC[C@@H](c2ccc(O)cc2O)C3=O)O1	238771483	FBWHRIHSIVCMLS-HOCLYGCPSA-N	368.385	3.350	30	1	FGEF	
N#C[C@H]1[C@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCC1	95871942	MBVIIFJNVBZECO-ACRUOGEOSA-N	364.420	3.472	30	1	FGEF	
CCc1cc(C2CCN(C3COC3)CC2)cc(Nc2cc(C#N)ccn2)n1	299862581	JUWMQAMEXATQIU-UHFFFAOYSA-N	363.465	3.232	30	1	FGEF	
O=C1C2=C(C(=O)c3ccccc31)[C@H](c1ccc(Cl)cc1)[C@@H]([N+](=O)[O-])CO2	473136235	OHUHWXPHLARYPO-LSDHHAIUSA-N	369.760	3.432	30	1	FGEF	
Cc1cc(C#Cc2nc3cc(Br)cnc3[nH]2)ccc1[N+](=O)[O-]	587262424	SAQNYVXPRHPCHO-UHFFFAOYSA-N	357.167	3.337	30	1	FGEF	
O=C(O)CCC[C@H](O)/C=C\C=C\C=C\C(=O)C/C=C\CCCCCO	584879815	CZWPUWRHQBAXJS-RBQYXHKQSA-N	350.455	3.339	30	1	FGEF	in-vitro
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c1NCC2	587888441	MUTLVMHFHMPNFY-UHFFFAOYSA-N	360.244	3.067	30	1	FGEF	
CCn1ncc(Br)c(C#Cc2cc(Cl)ccc2OC)c1=O	587912032	CXKPEFGRSYTTRE-UHFFFAOYSA-N	367.630	3.088	30	1	FGEF	
N#Cc1ccnc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587876302	BZXNVHCNLMORMQ-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
COc1ccc2c(c1OC)[C@H](c1cnn3ccc(C#N)cc13)N(C)[C@H](C)C2	962572847	QSYINHKXCRJTII-XCLFUZPHSA-N	362.433	3.189	30	1	FGEF	
C=CCNC(=O)C1=C[C@@]2(NCCc3c2sc(C)c3C)c2ccccc2O1	963016767	ZYEWAUAKTDURMB-OAQYLSRUSA-N	366.486	3.333	30	1	FGEF	
C=CC[C@H]1C[C@]2([C@@H](C)Cc3cnc(OC)c(OC)c3)OCOC2=CC1=O	1857567422	WLRLZWGJXUCSKY-ZQGRQUNCSA-N	359.422	3.070	30	1	FGEF	
COC(=O)C1=CC[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C=O)[C@]2(C)CCc1ccoc1	2356455579	YZNPCSMMMSRMAJ-NMKBPFOZSA-N	360.450	3.314	30	1	FGEF	
Cc1cccc(NC(=O)c2ccc(C#N)o2)c1N1CCC2(CC1)OCCO2	62241953	SPOFWIHFQUTCOI-UHFFFAOYSA-N	367.405	3.055	30	1	FGEF	
C=CCN1CCN(/C(=N\O)c2ccc(C)nc2Oc2cccc(F)c2)CC1	72101121	NSXLYXDWAISENZ-NMWGTECJSA-N	370.428	3.261	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2C[C@@H](CO)CC2=O)cc1	587907244	IFUHTUFDCFEHOC-HNNXBMFYSA-N	355.821	3.094	30	1	FGEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC(C)=O)cc12	5313992	SVIZQPKPKOEWBC-YJPXFSGGSA-N	352.434	3.090	30	1	FGEF	
CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(F)c2)c(C(=O)OC)c1	169725506	QFMOWJDPLGAMJR-QGZVFWFLSA-N	368.364	3.337	30	1	FGEF	
CC=CC[C@H](C)C[C@@H](C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356324867	UWEVFTSLJNMTDZ-VBQJREDUSA-N	357.450	3.443	30	1	FGEF	
CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)c1	4050029	OZFCFODIOODFCS-AZUAARDMSA-N	363.417	3.207	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@H](O)C1	14682095	MNRPADZXFBZZNX-GGCQVYRISA-N	372.417	3.077	30	1	FGEF	biogenic
C=CCc1cccc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c12	586931969	QVIWFTJLQPPVKT-UHFFFAOYSA-N	371.462	3.121	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ncc1F	587896083	NEZNQUMUVCQJPB-UHFFFAOYSA-N	355.171	3.377	30	1	FGEF	
CC(=O)N[C@H](C)CCc1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	113414051	YXCHICIPYDSGIX-MRXNPFEDSA-N	363.461	3.265	30	1	FGEF	
COc1ccccc1CN=c1ccc2ncc(-c3ccc(C#N)cc3)n2[nH]1	473130026	IXZOFWVKCDIGGX-UHFFFAOYSA-N	355.401	3.311	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)N(C)C)cc([N+](=O)[O-])c1	587904257	GVRCHDXGPXJZOH-UHFFFAOYSA-N	358.781	3.358	30	1	FGEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)co1	587888924	SLFFMQGFRDGTMN-UHFFFAOYSA-N	366.200	3.083	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](C=O)(c1ccccc1Br)[C@@H](C2)C3=O	587414570	WHHXJWKDUMYIEE-UGSOOPFHSA-N	373.202	3.300	30	1	FGEF	
CC[C@@H](C)C=CC=C(C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356365614	OSPMXVSYIVNQHQ-DYVFJYSZSA-N	355.434	3.363	30	1	FGEF	
COc1ccc(C#Cc2cccc(C#Cc3ccc(OC)cc3)[n+]2C)cc1	95582283	VJYQGPSXZTVHCX-UHFFFAOYSA-N	354.429	3.328	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)c1N	587880136	DVFJMORKXQWRFJ-UHFFFAOYSA-N	362.260	3.177	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(OCC(F)(F)F)n1	587914044	UQEPIDIRAAFUEU-UHFFFAOYSA-N	357.719	3.062	30	1	FGEF	
CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cccc([N+](=O)[O-])c12	587647334	WEEOWSZZRUUAOH-UHFFFAOYSA-N	363.329	3.361	30	1	FGEF	
COc1cc(C#N)c(OC)n1-c1cc2cnccc2c(Br)n1	587942375	WWRZTLCUFUZNEN-UHFFFAOYSA-N	359.183	3.072	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(C[C@@H](N)C(=O)O)c[nH]c12	587911435	GRLPIUCNCWJWFD-QGZVFWFLSA-N	368.820	3.184	30	1	FGEF	
O=C[C@H](c1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962765009	LVZHNGQPTYROOU-BRWVUGGUSA-N	363.335	3.062	30	1	FGEF	
N#Cc1cccc(C[C@H](N)COc2cncc(/C=C/c3ccncc3)c2)c1	14957620	ZTHCLLAIZUAHHH-FNEOHHHZSA-N	356.429	3.467	30	1	FGEF	
CC(=O)Nc1ccc(NC2=NNC(=C3C=CC(=O)C=C3)c3ccccc32)cc1	18066407	DHEFPBJCFQRIQE-UHFFFAOYSA-N	370.412	3.428	30	3	FGEF	
CCCOc1cccc(O)c1-c1cc([C@H]2CCCNC2)c(C#N)c(N)n1	28332402	MOMLCJXOIMMUMB-ZDUSSCGKSA-N	352.438	3.164	30	1	FGEF	
CC(C)C[C@H](C(=O)NO)C(=O)NCCC(c1ccccc1)c1ccccc1	40753411	KVKRTFWZCABIFA-FQEVSTJZSA-N	368.477	3.493	30	1	FGEF	
CCOC1CCN(c2ncnc(CC)c2C#Cc2ccc(C)nc2)CC1	149456249	BHWSEPICTRTMAN-UHFFFAOYSA-N	350.466	3.148	30	1	FGEF	
COc1cc(/C=N/N(C)c2ncnc3c2cnn3-c2ccccc2)ccc1O	14946154	GXCTXNGVNBXPDY-FOKLQQMPSA-N	374.404	3.000	30	1	FGEF	
C=C1/C=C(/C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(C)=C\[C@@H](C)C1	169367755	MRDSIEAKMVLPRW-BXDUMDGSSA-N	364.482	3.116	30	1	FGEF	
COc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccn2)cc1	72181581	CPOLEUYDMOXPNE-UHFFFAOYSA-N	350.378	3.203	30	1	FGEF	
N#Cc1cn(C2CC2)c2c(N3CCN(CCc4ccccc4)CC3)ncnc12	653895449	OMWBXVGBOPPKFD-UHFFFAOYSA-N	372.476	3.003	30	1	FGEF	
COC(=O)c1c[nH]c2c(C#Cc3cc(Cl)ccc3OC)cccc2c1=O	587911904	WXKRYKSEZBUILL-UHFFFAOYSA-N	367.788	3.377	30	1	FGEF	
COc1ccc([C@]2(C#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1	962561596	DIFAVUBGWKCNFQ-SPLOXXLWSA-N	352.434	3.356	30	1	FGEF	
COc1cc2c(cc1OC)CN(Cc1cc(C)cc(/C=N/O)c1O)CC2	1772651933	TZJPMHBILQRFBO-UFFVCSGVSA-N	356.422	3.084	30	1	FGEF	
Clc1ccc(C#CCSc2nsnc2C23CN4C[C@H]2[C@H]3C4)cc1	13798040	SUBPARYZKRHSAY-VMZNBEPHSA-N	359.907	3.148	30	1	FGEF	
COc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1	14977824	OYSZBLDJZXWWEI-UHFFFAOYSA-N	370.416	3.367	30	1	FGEF	
CC(=O)c1ccc(N/N=C2/C(=O)c3cccc([N+](=O)[O-])c3N=C2O)cc1	96910638	YFEUSMOSDUKVAR-HKWRFOASSA-N	352.306	3.050	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1CO	587894291	XNALSIHIHGOEMV-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(C#N)cc(Cl)c2[nH]1	587224433	IMOXXMLGMAMPQG-LLVKDONJSA-N	354.797	3.172	30	1	FGEF	
NC(N)=NC(=O)c1ccc2ncc(Cl)c(-c3ccc(F)cc3F)c2c1	165751950	PHCVAROZSLUGRS-UHFFFAOYSA-N	360.751	3.247	30	1	FGEF	
CC(C)=CC[C@@]12C[C@@H](C(C)(C)O)[C@@](C)(C1=O)C(O)=C(C(=O)C(C)C)C2=O	156384715	DEOWOVIYMYREDM-DYXDTQHNSA-N	362.466	3.315	30	1	FGEF	
COC1=C[C@]2(C=CC1=O)c1c(cc3c(c1OC)OCO3)[C@H]1O[C@H]2[C@H](C)[C@H]1C	2356572701	KFAKTJBGJAPGSR-ZGDUWTDQSA-N	370.401	3.057	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(CO)cc1	587874844	ILLUKLBEHWJMMC-UHFFFAOYSA-N	362.256	3.391	30	1	FGEF	
COC1=C/C(=C/C=C2/NC(=O)c3ccccc3N2)C=C(Br)C1=O	12470890	ZJTXTZCXZCSZKJ-NNGXMHFZSA-N	373.206	3.002	30	3	FGEF	
CS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccc4ncsc4c32)cc1	169685180	PQNZDZNQKSSWPV-MEBUONCMSA-N	371.443	3.138	30	1	FGEF	
COc1ccc(OC)c(/C=C2\CN(CC(=O)O)c3c(C)cccc3C2=O)c1	103220816	XCPZTZIKYBUQAR-OQLLNIDSSA-N	367.401	3.183	30	1	FGEF	
CO[C@@H]1C(=O)C2=C(C(=O)C=C(C(C)C)C2=O)[C@]2(C)CCCC(C)(C)[C@@]12OC	2356554443	WXOIGAVZFIKUTG-HJNYFJLDSA-N	374.477	3.217	30	1	FGEF	
COc1ccc2nc(NC(=O)CCCCCCC(=O)NO)sc2c1	73157495	BMEKETBLSWQPBX-UHFFFAOYSA-N	351.428	3.089	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](O)[C@@H](C#N)CN(C)C	587901853	WTNANNWXGIVBAV-UWJYYQICSA-N	368.864	3.483	30	1	FGEF	
C#C[C@@]1(C(OCC)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21	587791149	ISAUVNCZFHBONA-APPDUMDISA-N	370.262	3.350	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CN)c(N2CCOCC2)c1	587903586	KIIRDINHVMZVPP-UHFFFAOYSA-N	356.853	3.044	30	1	FGEF	
CC(C)(C)C[C@@H]1COCc2nc(OCc3cccc(C#N)c3)cc(=O)n21	1772589261	CGDXGDWANGGDCE-MRXNPFEDSA-N	353.422	3.201	30	1	FGEF	
C=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@@H](C)[C@H]2c1cc(OC)c2c(c1)OCO2	3644328	VMBFNOIPGQFDTB-DHSYIUSQSA-N	370.401	3.320	30	1	FGEF	biogenic,in-vitro
N#Cc1cnn2c(Nc3ccccc3)nc(N3CCc4ccccc4C3)nc12	28707957	RVIICOQQDYRBDO-UHFFFAOYSA-N	367.416	3.302	30	1	FGEF	
C=C1C[C@H](c2ccc(NC(=N)N)cc2)[C@@H](NC(=O)c2ccccc2)C(=C)O1	29205570	SMNSVCJZEHLDBW-MOPGFXCFSA-N	362.433	3.322	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2cccc(C)c2)c(CN2CCOCC2)c1O	40407176	BNSGNZWPFSWEAO-SOFGYWHQSA-N	367.445	3.438	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](CC(=O)O)NC(C)=O)cc1	587906296	YYBACVITVFBTOQ-GOSISDBHSA-N	371.820	3.400	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1	587903579	KFSLQTNMJBBJJS-UHFFFAOYSA-N	361.737	3.363	30	1	FGEF	
COC1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3[C@@H]2C=C1	1772609546	SIACXPRXLWONRF-LSCMLXDISA-N	369.428	3.470	30	1	FGEF	
CCOC(=O)N(C)CC[C@@H]1CC=CC(=O)[C@@H]1c1cccc(OC)c1OC	1657948	AJAAQOHUYRMIAX-KSSFIOAISA-N	361.438	3.411	30	1	FGEF	
CC(=O)O[C@@H]1C=CC(C)(C)[C@@H]2CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@H]4[C@@]21C	2356342110	IWHCUIYQYFOMEF-CMDILLMFSA-N	372.461	3.330	30	1	FGEF	
O=C1C=C[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]([C@H]2O[C@@H]2c2ccccc2)O1	2356642775	SXDWURVOACIILU-GFRNBQLOSA-N	362.381	3.233	30	1	FGEF	
CC(=N)[C@H](C#N)C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1	33360325	JXFAXZSAJRLLGU-NSHDSACASA-N	366.349	3.179	30	1	FGEF	
O=C(/C=C/c1cccc(-c2nc3ccccc3n2[C@@H]2CCCNC2)c1)NO	49070723	LBMJNOLLIDNOEK-SXSDINLZSA-N	362.433	3.146	30	1	FGEF	
CNCCO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	40880924	FDYCXEVKERKSCU-AGFDQDGJSA-N	374.525	3.369	30	1	FGEF	
CN1CCN(C2=C/C(=C\C=C3C=CC(=O)C=C3)N(C)c3ccccc32)CC1	377853440	UGQMYJJDKRGRCD-VXLYETTFSA-N	359.473	3.230	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc2c(=O)cc(C(=O)O)[nH]c12	587911570	LECMRKLPHIFFLO-UHFFFAOYSA-N	353.761	3.288	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C=O)(Cc1cccc(Br)c1)O2	587375484	CXOPPOLJYVEYJT-SFHVURJKSA-N	374.234	3.485	30	1	FGEF	
N#Cc1cc2nc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)[nH]c2cc1C#N	587270401	XECNDUDDYSQVTC-UHFFFAOYSA-N	358.361	3.482	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1=O	587039491	SIQUBOZEZUFPMJ-NSHDSACASA-N	355.341	3.374	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccncc1[N+](=O)[O-]	587879047	HFFDUKINDKJDAI-UHFFFAOYSA-N	364.188	3.007	30	1	FGEF	
C[C@H]1[C@@H](NC(=O)C#Cc2ccccc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13	205711437	JXQNNENZGVYKTL-XDTJVVMOSA-N	364.489	3.114	30	3	FGEF	
COc1cc(/C(=N\O)c2cnn(-c3ccc(C)cc3)c2)cc(OC)c1OC	1857656314	RFZWLIPGCYENNS-ZBJSNUHESA-N	367.405	3.433	30	1	FGEF	
Cc1sc(/C(O)=N/c2nn[nH]n2)c(SC(C)C)c1Br	26284380	FBFKSKQOXBGDRO-UHFFFAOYSA-N	362.278	3.469	30	1	FGEF	
COC(=O)[C@]1(C=O)CCC[C@@]2(C=O)[C@@H]1CC[C@H]1[C@@H](C)c3ccoc3C[C@H]12	2356653509	LJLAEZBPAANDEF-FINYUNGKSA-N	358.434	3.309	30	1	FGEF	
C=C(C)[C@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(C)C)[C@H]2O[C@H]2C2=C[C@H]1OC2=O	40916685	SNGMXRAYMWQRSS-ZMKKGPNFSA-N	372.417	3.173	30	1	FGEF	
N#Cc1ccc(CO)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878513	IITLEXVFADCMCM-UHFFFAOYSA-N	373.239	3.068	30	1	FGEF	
C=CCCCCC[C@H](O)[C@H](OC(C)=O)[C@H](C#CC#CCCC)OC(C)=O	2356381607	SIDIOVOTCJLDKL-ACRUOGEOSA-N	362.466	3.154	30	1	FGEF	
CCOC(=O)N1CCN(/C(=N\C2CCCCC2)NC2CCCCC2)CC1	27195584	FRCZEWVANFWPMO-UHFFFAOYSA-N	364.534	3.372	30	1	FGEF	
CC(=O)C=C1C=C2O[C@@H](CC(=O)O)Cc3cc4cccc(O)c4c(c32)O1	2356660875	OVMLMUNGWBNVBW-CQSZACIVSA-N	352.342	3.168	30	1	FGEF	
C#CCNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12	71295933	DKKIMUKRHSOGAB-UHFFFAOYSA-N	367.821	3.089	30	1	FGEF	
O[C@@H](CO/N=C(\Cl)c1nc2ccccc2s1)CN1CCCCC1	43023198	GTPYCWICIRTEKV-RILUTCLRSA-N	353.875	3.060	30	1	FGEF	
Cc1nc(C=O)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897537	IJXHTMCLERHSMW-UHFFFAOYSA-N	367.257	3.281	30	1	FGEF	
NC1(c2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1	587888129	GQHLGVRLPYPVIJ-UHFFFAOYSA-N	374.271	3.047	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c(O)c1	587887155	BWMOZWFZNYTEOL-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](CC(=O)O)NC(C)=O)cc1	587906297	YYBACVITVFBTOQ-SFHVURJKSA-N	371.820	3.400	30	1	FGEF	
O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccc(F)cc23)cc1)NO	13528133	QLJDJSOFNVSHNG-VMPITWQZSA-N	353.397	3.158	30	1	FGEF	
C=C1c2ccc3c(c2C[C@]12c1cc(OC)c(OC)cc1CCN2C)OCO3	14616086	JRHBRSNGMLYULO-JOCHJYFZSA-N	365.429	3.385	30	1	FGEF	biogenic
Cc1cc2ccccc2c[n+]1CC(=O)CC(O)(C(F)(F)F)C(F)(F)F	1639273	DLIXAIPAPPHDBB-UHFFFAOYSA-N	366.281	3.251	30	1	FGEF	
O=C(CCC1=CCCN(CCc2ccc(-c3ccccc3)cc2)C1=O)NO	28955289	ZSKDTUAZLLGDTD-UHFFFAOYSA-N	364.445	3.340	30	1	FGEF	
N#Cc1cccc(-c2cncc(C(=O)N3CC(=O)Nc4ccccc43)c2)c1	473086670	CBSAWQRMJJJCKR-UHFFFAOYSA-N	354.369	3.219	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1CCC(=O)O)OCO2	587907831	QMDPRHTZPDCVAG-UHFFFAOYSA-N	358.777	3.494	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCC2)cc1	587919898	ZWOCDSXEMRNWKH-UHFFFAOYSA-N	361.850	3.143	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](CC#N)(c1cccc4c1OCCO4)[C@@H](C2)C3=O	587428578	KGVXPMATOLAWGG-BTYIYWSLSA-N	363.369	3.023	30	1	FGEF	
CC(C)(CO)NC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1	584630260	WJOMKJBVBZDQBG-UHFFFAOYSA-N	361.401	3.399	30	1	FGEF	
CC[C@@H](C)C=C(C)C=CC(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O	2356343670	UHGQPXFZDZCXRO-CXAGYDPISA-N	355.434	3.363	30	1	FGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1	2356301091	ZDPCONWDOMFXNL-WWGRRREGSA-N	351.372	3.171	30	1	FGEF	
CCc1ccc(Oc2ncccc2/C(=N\O)N[C@H]2CCCC[C@@H]2N)cc1	72182267	JOYIXTYQPJJHQI-ROUUACIJSA-N	354.454	3.432	30	1	FGEF	
C=CCN(C)c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1	82067192	RKFUJLPURPEYSY-CYBMUJFWSA-N	354.414	3.009	30	1	FGEF	
O=C1CC(C/C=C/C(=O)c2cccc(OCc3ccccc3)c2)CC(=O)N1	40954067	FYSJASKLNRJGAB-NYYWCZLTSA-N	363.413	3.447	30	1	FGEF	
COc1ccc(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1N	84741636	HJIDFVACRDRVHE-FPLPWBNLSA-N	358.394	3.112	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccsc1C(=O)O	587896557	ONLZQCNCCJYOED-UHFFFAOYSA-N	368.241	3.464	30	1	FGEF	
N#C[C@@H]1CC[C@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12	963192889	PNIGKUPZBSERGF-BGFNQPPGSA-N	358.747	3.477	30	1	FGEF	
C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(C)o1	13108460	YVMUNLUGUHHHLV-GDNBJRDFSA-N	357.229	3.053	30	3	FGEF	
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2OC)cc1O	167147370	OQLDCNYOYHVKGL-IUMFQGNOSA-N	368.385	3.370	30	1	FGEF	
CN(C)CCCNc1nccc([C@H](C#N)c2nc3ccccc3s2)n1	38345067	GRMMETGASZZNCC-ZDUSSCGKSA-N	352.467	3.105	30	1	FGEF	
CCOC(=O)C(=NN)c1cccc(C#Cc2cc(Cl)ccc2OC)c1F	587916677	RSUQOISPCIDCFQ-UHFFFAOYSA-N	374.799	3.113	30	1	FGEF	
N#Cc1cc2nc(-c3cccn4c(Br)cnc34)[nH]c2cc1C#N	587006553	GPICOEXSZSKOSJ-UHFFFAOYSA-N	363.178	3.383	30	1	FGEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCC[C@H]3N)cc2)cc1	1772654769	QTAPOAIUZAWSEL-BHDDXSALSA-N	372.472	3.294	30	1	FGEF	
CCOc1cc(C#Cc2ccc(C[C@@H](C)NC(=O)N(C)C)cc2)ccn1	113414299	WASSEMBNQXZEHM-MRXNPFEDSA-N	351.450	3.082	30	1	FGEF	
C=CC[C@@H]1C(OC)=C[C@H](OC)[C@]2(O)O[C@H](c3ccc4c(c3)OCO4)[C@@H](C)[C@@H]12	2356645102	FRQWCFJPKXZLQT-NAFGWTSQSA-N	374.433	3.179	30	1	FGEF	
CCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1	29040206	GEORIOZJENXUBF-UHFFFAOYSA-N	362.433	3.021	30	1	FGEF	
Cc1cccc2oc(=O)c3c(c12)OCC1=C3C(=O)c2c(O)cccc2C1=O	13414820	SGKFFENCDAPYKC-UHFFFAOYSA-N	360.321	3.032	30	1	FGEF	biogenic
O=C(NO)c1ccc(-c2ccc(CNCCc3ccccc3)cn2)s1	40576183	VEZBAVITAWDRDG-UHFFFAOYSA-N	353.447	3.261	30	1	FGEF	
C[C@@H](O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C(=O)C=[N+]=[N-]	95607307	WKVYZSVMKCPHFE-ILJWWOJLSA-N	370.493	3.365	30	1	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)/C=C(/C)C[C@H]2C=C(CC1=O)C(=O)O2	238734675	IKDLSXKDAWUFQE-RBXZUAJRSA-N	370.401	3.419	30	1	FGEF	
C=C(C)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(=O)/C(=C\C)COC(C)=O	238770424	XHWUNPZPNDRXBE-ZKHHDGTCSA-N	358.390	3.320	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)c1ccccn1	95663776	LHUZFWRPUKLGBT-NJYVYQBISA-N	359.429	3.142	30	1	FGEF	
O=S(=O)(O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1	586902161	BLCANLGZNCCYIC-UHFFFAOYSA-N	364.382	3.469	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C2=C[C@@H](C(=O)O)ON2)c1	587905505	XHRZDAIZYIERBI-SFHVURJKSA-N	355.777	3.077	30	1	FGEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1O	587903782	PQUOKJQKIGDASO-UHFFFAOYSA-N	361.737	3.149	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=C(OC)C1=O)O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C	13460502	UYSCLBYXRATPGF-VVUGWJFESA-N	370.401	3.451	30	1	FGEF	biogenic
Cc1ccc(-c2ccsc2/C=N/NC[C@@H]2CNC[C@H](C(=O)O)C2)c(C)c1	1857597260	BCDCLNLWRHNMTB-JXBLVPALSA-N	371.506	3.266	30	1	FGEF	
N#Cc1cccc(-c2cn(-c3cccc(I)c3)nn2)c1	81425778	JJZWBJHHZVIAOA-UHFFFAOYSA-N	372.169	3.411	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C)cc(S(=O)(=O)N(C)C)c1	587918526	VOCUMNWYNVQFLZ-UHFFFAOYSA-N	363.866	3.307	30	1	FGEF	
Nc1cccc2[nH]nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12	587890604	ORHZIQLFFWBRPF-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
CC[C@@H]1C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@H](O)CC1	2356352420	SUKNUXFMQIGWTH-VELGLUOQSA-N	374.477	3.456	30	1	FGEF	
C[C@@H]1CC/C(=N\Nc2cccc3ccccc23)c2ncc(C(=O)O)c(=O)n21	100761310	SGGBSWKURBQYFS-IUVPMCSASA-N	362.389	3.266	30	1	FGEF	
CCCCCC(=O)C=CC=CC=CC=C[C@H](O)[C@@H](O)CCCC(=O)O	2356284576	KMQGFEBCBYXSPZ-OALUTQOASA-N	350.455	3.337	30	1	FGEF	
CC(C)N1CC(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1=O	103154551	CRVVXNNXILCLLJ-VXPUYCOJSA-N	351.402	3.354	30	1	FGEF	
C#C[C@@](O)(CC=C(C)C)[C@@H](C)CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O	27893467	KAYZZTDQZRUUDU-FZUFIEPVSA-N	364.526	3.362	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC[C@]2(C)O[C@@H]2C1	2356433328	HFJDFASFPZRYNF-QEUPLWARSA-N	366.498	3.292	30	1	FGEF	
C=C([C@@H]1O[C@H]1C=C(C)COC(C)=O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12	2356498659	DRTBQJCHFNAJMN-CPLHZOCISA-N	360.494	3.499	30	1	FGEF	
C=C([C@H]1O[C@H]1C=C(C)COC(C)=O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12	2356498661	DRTBQJCHFNAJMN-RPPIWIDESA-N	360.494	3.499	30	1	FGEF	
CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl	38147626	OIAXYOYURWHBOP-RELWKKBWSA-N	358.873	3.298	30	1	FGEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(O)cc1	135720904	BKTHXPJDHUQGPT-HKUYNNGSSA-N	369.417	3.299	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238755240	IOPBGRHISQTQKP-PETNNPEHSA-N	360.406	3.103	30	1	FGEF	
COc1ccc(C#Cc2ccc(C(=O)N3C[C@H]4C(=O)CC[C@H]4C3)cc2)cc1	96927987	VEOVXXUAHUBEEG-PZJWPPBQSA-N	359.425	3.146	30	1	FGEF	
O=C(CCCCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)NO	299836987	OXIJFYBBMHOKAJ-UHFFFAOYSA-N	368.846	3.253	30	1	FGEF	
N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587876826	PHJRTCJLXQITNA-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2N1	587122936	FMICAMIUQLIICZ-CLAHSXSESA-N	371.326	3.477	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(Cl)c(F)c(F)c3[nH]2)C1=O	587038200	DSLXBYQSUQNROC-QMMMGPOBSA-N	357.769	3.287	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(N)=O)c(Br)c1	587903144	LBUOWEQOSCONKJ-UHFFFAOYSA-N	365.614	3.005	30	1	FGEF	
C=C(c1ccc(-c2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758391	JVXCQGLEUCUEQT-NSHGMRRFSA-N	351.402	3.130	30	1	FGEF	
COc1cc2c(cc1C=CC(=O)c1cc(OC)c(OC)cc1OC)OCO2	2356696881	YCTJMCQNCJQTMG-UHFFFAOYSA-N	372.373	3.346	30	1	FGEF	
NC(=S)N/N=C(\c1cc(F)cc(F)c1)c1cccc(Br)c1	45374801	DJDZAHCEPMBTNJ-UYRXBGFRSA-N	370.222	3.313	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(O)cc1Cl	587889771	XROGVTSCXBMQAH-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
N#Cc1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3)c2n1	14977856	KWJDHYVDTMIHFW-UHFFFAOYSA-N	358.380	3.497	30	1	FGEF	
N#Cc1ccccc1COc1cncc(-c2cnn(C3CCNCC3)c2)c1	1857648250	KRFVDLUQHSQJOQ-UHFFFAOYSA-N	359.433	3.320	30	1	FGEF	
CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCC#N)c1	4050031	OZFCFODIOODFCS-ICSRJNTNSA-N	363.417	3.207	30	1	FGEF	
C=CC[C@@H]1CC=C(OC)[C@]2(OC)[C@@H]1O[C@@H](c1ccc3c(c1)OCO3)[C@]2(C)O	2356760432	JIZRZKFBXUNTLD-JQSMKGQXSA-N	374.433	3.118	30	1	FGEF	
CO[C@]12CCCC[C@H]1c1ccccc1/C2=N/OC[C@H](O)CNC(C)(C)C	34801616	QJSUFVDBYKKKFH-UVQNVIBOSA-N	360.498	3.213	30	1	FGEF	
CCc1cc2c(nc1CC)CCCN2S(=O)(=O)c1ccc(C#N)cc1	199726087	OXRISZNFGQTPAE-UHFFFAOYSA-N	355.463	3.220	30	3	FGEF	
O=C1C(O)=C([C@@H](NCc2ccco2)c2ccccn2)C(=O)c2ccccc21	653857527	PRKREBUEXHLVHP-SFHVURJKSA-N	360.369	3.397	30	1	FGEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587880479	NMMHXOGPNKMARL-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccnc(NN)n2)cc1	587906838	UUUXFAONGSUTAH-UHFFFAOYSA-N	350.809	3.491	30	1	FGEF	
Cc1cc(=O)oc2cc(NC(=O)CCCNc3ccc(C#N)cn3)ccc12	1772570100	QZAUEHQOGMRCOX-UHFFFAOYSA-N	362.389	3.199	30	1	FGEF	
CC(C)C(=O)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1	1857560614	ZQVJJELRIVORCI-INIZCTEOSA-N	366.339	3.090	30	1	FGEF	
O=C1C(=NNc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1	2356311918	XVFIXHFNQCRPLQ-UHFFFAOYSA-N	356.385	3.450	30	1	FGEF	
CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1	28571725	YLDRVNNGBACDSD-UHFFFAOYSA-N	374.379	3.091	30	1	FGEF	
N#Cc1cccnc1N1CCN(c2nc3cc(C(F)(F)F)ccc3[nH]2)CC1	35792345	AUGYEICWRGGSIW-UHFFFAOYSA-N	372.354	3.175	30	1	FGEF	
C=CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(O)cc1	135720877	BKTHXPJDHUQGPT-MJGOQNOKSA-N	369.417	3.299	30	1	FGEF	
C=C(C)C(=O)O[C@@H]1C[C@H]2O[C@]23Cc2occ(C)c2[C@@H](OC(C)=O)[C@]3(C)[C@H]1C	238774679	IGPZIXGZYJCKJA-UAZVUCPKSA-N	374.433	3.420	30	1	FGEF	
C=C(C)[C@H](CCC1=C[C@H](CC(C)=O)OC1=O)[C@H](O)c1oc(C=O)cc1C	38963103	LCHNJWOFIRMMJY-SZMVWBNQSA-N	360.406	3.237	30	1	FGEF	biogenic
COC1(OC)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=CC2=O	85558131	FBIXXXXACRPEFX-GHTZIAJQSA-N	374.477	3.422	30	1	FGEF	biogenic
CN(CCO)c1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1	587192787	CTMNVFABYZWKDB-UHFFFAOYSA-N	371.238	3.293	30	1	FGEF	
N#Cc1nc2nc(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc-2[nH]c1C#N	587076720	MGKFKBZQVSJEFC-UHFFFAOYSA-N	373.763	3.136	30	1	FGEF	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C#N)cc2)cc1	15274751	XOQHTZVMYLCOGT-UHFFFAOYSA-N	363.446	3.487	30	1	FGEF	
Cc1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1	2356318291	DGCZCGAILSKXPA-FXAWDEMLSA-N	364.424	3.482	30	1	FGEF	
C[C@H](Cc1ccc(C#Cc2cnc(NC3CCC3)nc2)cc1)NC(=O)C1CC1	113414089	LSTMBRAASWWFBH-MRXNPFEDSA-N	374.488	3.298	30	1	FGEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2O)C1=O	138278765	XZSDNCZJVIKWCI-UHFFFAOYSA-N	358.415	3.042	30	1	FGEF	
CCn1ccc2cc(/C(=N\N)c3cc(OC)c(OC)c(OC)c3)ccc21	40938947	OBNSUVYYGZMGPR-ZBJSNUHESA-N	353.422	3.398	30	1	FGEF	
Cc1c(O)cc2oc(=O)c(C3=CC(=O)C[C@H](C)O3)cc2c1[C@H](C)[C@H](C)O	86053303	GLPFFVIGRLDBSW-UMNHJUIQSA-N	358.390	3.010	30	1	FGEF	biogenic
COC(=O)[C@@H](Cc1ccc(O)c(C#Cc2cc(Cl)ccc2OC)c1)N=O	587900965	SQEFIRFENNRCPM-MRXNPFEDSA-N	373.792	3.305	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)NS(C)(=O)=O)cc1	587918255	JEAFFRFTMPXUFY-CYBMUJFWSA-N	363.866	3.359	30	1	FGEF	
NC(N)=NC(=O)N1Cc2c(-c3ccc(F)cc3F)ccc(F)c2C2(CC2)C1	203411892	ZLYMYIVRKUBUPL-UHFFFAOYSA-N	374.366	3.012	30	1	FGEF	
O=C(CCCCC[C@H]1OCCCCCOc2ccccc2NC1=O)NO	66263911	LOHSCPHJUJZDDV-QGZVFWFLSA-N	364.442	3.029	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	36374468	IOPBGRHISQTQKP-NWEVEHBYSA-N	360.406	3.103	30	1	FGEF	
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587784035	DAZFCNWQCGLBMC-NEPJUHHUSA-N	352.781	3.426	30	1	FGEF	
CN(C)c1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889620	PQMRONBDVCPUHL-UHFFFAOYSA-N	362.260	3.165	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1OCO2	587887943	FWPXOACMLLZULD-UHFFFAOYSA-N	362.212	3.433	30	1	FGEF	
C=CCNC(=O)[C@H]1C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C	12509790	PPULNSMIPKYJFS-DFKRKDTASA-N	365.264	3.020	30	1	FGEF	
O=[N+]([O-])c1ccc(NC(=S)N/N=C\c2ccnc3ccccc23)cc1	1857605924	VNQQRJATKQEJSN-ODLFYWEKSA-N	351.391	3.464	30	1	FGEF	
C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1	1857753900	DPKOIOCZXMATFT-UHFFFAOYSA-N	351.377	3.446	30	1	FGEF	
COc1cc(OC)c(/C=C2\Nc3cc(OC)cc(OC)c3C2=O)c(OC)c1	102133636	QXVUDLYKWUOUQV-GDNBJRDFSA-N	371.389	3.379	30	1	FGEF	
CC(C)(C)CNc1nc(C#N)ncc1C#CCN1CCc2ccccc2C1	29051260	NJKBASVLBVUNMW-UHFFFAOYSA-N	359.477	3.216	30	1	FGEF	
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@H](O)C1)O[C@H]4OC	2356553348	XERAFJSRTHPUGI-IEYHANHQSA-N	364.482	3.059	30	1	FGEF	
O=C(CCCCCCC(=O)Nc1nc(-c2cccc(O)c2)cs1)NO	66260211	CQBLOVHFAVBGKS-UHFFFAOYSA-N	363.439	3.300	30	1	FGEF	
Cc1ccc(/C(=N/O)N2CCSCC2)c(OCc2cccc(F)c2)n1	72184822	PQNZPEDCHBKGSO-FXBPSFAMSA-N	361.442	3.293	30	1	FGEF	
CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/Cc1cccnc1	95543835	WVMDPFZNKZIPRB-FYJGNVAPSA-N	365.393	3.453	30	1	FGEF	
COC(=O)c1nc(O)c(C#Cc2cc(Cl)ccc2OC)cc1Cl	587902896	DLBSGIKNOGVAQJ-UHFFFAOYSA-N	352.173	3.289	30	1	FGEF	
N#CC[C@]1(C2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587571234	PSNGDPPMAXGEBP-GHTZIAJQSA-N	365.385	3.433	30	1	FGEF	
O=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587877736	TYJUVXKLFOEXQW-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
C#Cc1ccccc1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962640291	OBCZXWUKIWHMFJ-NFBKMPQASA-N	356.425	3.404	30	1	FGEF	
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2c(O)cccc2OC)cc1O	168516621	OJPJGGALSXXASL-QGHYKFKQSA-N	368.385	3.370	30	1	FGEF	
N#Cc1ncc(Nc2ncc(-c3ccccc3)cn2)cc1O[C@@H]1CCCNC1	1857557944	JHMSCTXXWOJJDW-GOSISDBHSA-N	372.432	3.285	30	1	FGEF	
C=CCN1CCN(C(=O)c2ccc(/C=C/c3ccc(O)c(O)c3)cc2)CC1	43014151	BMNIEXDKTPQRRQ-ONEGZZNKSA-N	364.445	3.212	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccccc2F)[C@@H]1CO	95871786	AFRKDICTSWXDDB-AABGKKOBSA-N	367.424	3.265	30	1	FGEF	
COc1ccc2[nH]cc(/C=C/C(=O)c3ccc(S(C)(=O)=O)cc3)c2c1	299830893	YPZARZKURMCNSE-BJMVGYQFSA-N	355.415	3.476	30	1	FGEF	
C#CCOC(=O)N1Cc2nc(-c3ccc(OC)cc3)nn2-c2cc(C)ccc21	299841165	YGSIRGMGTKWRKR-UHFFFAOYSA-N	374.400	3.341	30	1	FGEF	
COC(=O)c1sc(N/N=C(\C)c2cc3ccccc3oc2=O)nc1C	1857585470	TUEYZNLMBKQJTO-DJKKODMXSA-N	357.391	3.181	30	1	FGEF	
N#Cc1ccc(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878590	LMSQDXBUZWQMTQ-UHFFFAOYSA-N	359.212	3.281	30	1	FGEF	
NCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897766	SUSXEDDLVOOJNH-UHFFFAOYSA-N	367.301	3.267	30	1	FGEF	
CCC(C)(C)N/C(=N\S(=O)(=O)c1ccc(C)cc1)Nc1cccnc1	169344968	IVJYIJUROIMKMC-UHFFFAOYSA-N	360.483	3.325	30	1	FGEF	
COc1cc([C@@H](O)CC(=O)C=C(O)C=Cc2ccc(O)cc2)ccc1O	2356416193	LCGIDMGXEYDCFN-IBGZPJMESA-N	356.374	3.254	30	1	FGEF	
Cc1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccn12	587891054	LKNLDEGTPNYICR-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)[C@H](C(C)(C)O)C[C@@]3(C1=O)C2=O	14514790	CFHAUVDSEYXYMD-LJNVALIGSA-N	362.466	3.005	30	1	FGEF	
CC(C)=CC[C@@]12O[C@@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O	2356358647	TYKZWBVNTUNILB-LEWJYISDSA-N	354.402	3.416	30	1	FGEF	
COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)/C=C(\O)C(=O)O)c2)cc1	101671400	RTFCNZPBNRXDGF-PHDJUTGNSA-N	367.357	3.056	30	1	FGEF	
C=CCC[C@H]1CN(Cc2ccco2)S(=O)(=O)c2c(F)cccc2O1	61931160	BQJIXSPHMCTUBU-AWEZNQCLSA-N	351.399	3.337	30	3	FGEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@H](OC)C[C@]21C	2356501328	VEOHTUFTOVEAPW-XGZFYBLMSA-N	356.462	3.246	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCO)[C@H](OC(=O)[C@H](C)CC)[C@H]12	35979434	SVXWZIOAARZZFZ-RCDWFSIISA-N	350.455	3.171	30	1	FGEF	
C=CCn1c(=O)c(NCC(CC)CC)c2n(c1=O)[C@@H](c1ccccc1)CN2	82209184	YWICJKQIMWNIJY-QGZVFWFLSA-N	368.481	3.059	30	1	FGEF	
CCOC(=O)C(=NN)c1c(F)cccc1C#Cc1cc(Cl)ccc1OC	587915166	LJUSGUVZYDBBBW-UHFFFAOYSA-N	374.799	3.113	30	1	FGEF	
N#Cc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F	13759854	OZXHOQRXBCCXFI-UHFFFAOYSA-N	352.797	3.414	30	1	FGEF	in-vivo
C#CCN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1	1857584473	QDTYUNIZQDGHPJ-UHFFFAOYSA-N	354.401	3.306	30	1	FGEF	
CC(=O)O[C@]1(C)C=Cc2ccccc2C1=NS(=O)(=O)c1ccccc1	1857626434	IYGVTMMSYMSKCH-LJQANCHMSA-N	355.415	3.213	30	1	FGEF	
O=C(C[C@H](CC(=O)NCCC1CC1)c1ccc(Cl)cc1Cl)NO	103232246	PFFDIINMYAWYLZ-NSHDSACASA-N	359.253	3.279	30	1	FGEF	
C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccccc3)CC2)cc1	61908515	QPPIQTURFDWDMA-JOCHJYFZSA-N	358.441	3.329	30	3	FGEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@H](C(=O)OC)C[C@@H](OC(C)=O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	35269853	WNMVKVJBOZDRSJ-WCODVZEUSA-N	374.477	3.459	30	1	FGEF	
O=C(CCCCCCn1cc(-c2ccc(-c3ccncc3)cc2)nn1)NO	40917877	KYMAKPZTKUPPRK-UHFFFAOYSA-N	365.437	3.463	30	1	FGEF	
CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1CCC(=O)O	49089493	CZEKQLHBGFIOKS-XBLVXMFCSA-N	368.842	3.201	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCCS2(=O)=O)c1	587919028	PJKGJCUUPNYGRD-UHFFFAOYSA-N	361.850	3.288	30	1	FGEF	
COC(=O)C[S@@](=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587919844	YTWXGGTZIDQGFV-XMMPIXPASA-N	362.834	3.029	30	1	FGEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)c(O)c1)O2	1772579361	OHQQAOGBRHYAEP-UWVJOHFNSA-N	355.390	3.087	30	1	FGEF	
CC(O)=CCC(=O)O[C@@H]1CCC2=CC(=O)C([C@H](C)C(=O)O)=C[C@@]2(C)[C@@H]1C	2356469590	SZDSURZVHOBVSW-IFGKTQOSSA-N	362.422	3.343	30	1	FGEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC[C@@H]2C(=O)CO	33830320	VZGSPZGMIIYFIV-YUWXWWRGSA-N	360.494	3.057	30	1	FGEF	biogenic,in-vitro
CCO/N=C1/c2ccccc2CC[C@H]1CN1CCN(c2ccccn2)CC1	36475925	GBROUWJFMCAREM-DRGFOCDESA-N	364.493	3.207	30	1	FGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@H]1OC(=O)/C(=C\C)COC(C)=O	238770937	QDMKPJRHOAHMJH-RYMMQFKXSA-N	374.389	3.026	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(O)cc(-c2ccncc2)c1	299853355	IXIFWIBCVJFBNR-CYBMUJFWSA-N	359.433	3.126	30	1	FGEF	
CONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1	12365487	DYVTYPINLOPJMV-UHFFFAOYSA-N	366.425	3.046	30	1	FGEF	
Cc1ccc2nc(CO[C@@H]3CN(Cc4cccc(C#N)c4)C[C@@H]3F)[nH]c2c1	2356302537	YCVJDXVQRGWYOS-FXAWDEMLSA-N	364.424	3.482	30	1	FGEF	
COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCCN2CCCC2)cc1	72183854	UGLHXNSCMRCXNW-UHFFFAOYSA-N	370.453	3.012	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2F)[C@H](CO)N1C(=O)C1CCC1	95797227	MBVIIFJNVBZECO-QHAWAJNXSA-N	364.420	3.472	30	1	FGEF	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C(N)=O)C[C@]4(C)[C@@H]3CC[C@]12C	253635295	DGTRXIHBJYCFOX-LSRLSNMCSA-N	373.493	3.161	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CC#N)s1	587917687	PXJUFJLBOFXIOC-UHFFFAOYSA-N	351.836	3.107	30	1	FGEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1cccc(Cl)c1Cl)C2	13474701	CLYURFQWTBFTGL-CZRIZNNFSA-N	362.264	3.404	30	1	FGEF	
N#Cc1c(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)sc2c1CCCCC2	101262441	VOSIPQAIPKUIDN-XYPYXGAPSA-N	356.447	3.350	30	1	FGEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(O)c(C(=O)O)c1)CC2	27546590	FMZWJNWRMGRKLB-NTUHNPAUSA-N	354.358	3.320	30	1	FGEF	
CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2-c2ccccc2)nc1	28883695	FSTTYRSXUGIIJB-UHFFFAOYSA-N	374.372	3.147	30	1	FGEF	
CC1=NN[C@](C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)(C(F)(F)F)C1	28710439	KPYWWPHSQAGLAM-GFCCVEGCSA-N	364.249	3.186	30	1	FGEF	
CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/[S@](C)=O)[C@@H]2C	31164348	GJJOCUQOAXECJY-MYPVHQBPSA-N	350.480	3.462	30	1	FGEF	
Cc1cn(CCn2cnc(-c3cccnc3)c2-c2ccc(C#N)cc2)nn1	299855077	AYOODHRHAKJJKM-UHFFFAOYSA-N	355.405	3.084	30	1	FGEF	
O=C(/C=C/N1CCc2c(ncn2Cc2ccccc2)C1)c1ccccc1O	653876622	IELIJXVBHGPFCA-ACCUITESSA-N	359.429	3.392	30	1	FGEF	
COc1c(O)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877687	FLUQXHLMJXTJSO-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
Cc1c([C@]2(CC#N)c3cccc(F)c3CCN2[C@@H]2CCSC2)cnn1C	962706828	OTKJNFGUFGOBLH-QRWLVFNGSA-N	370.497	3.389	30	1	FGEF	
C=CCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21	198597460	XAZYWSCPTVSONN-UHFFFAOYSA-N	360.373	3.022	30	1	FGEF	
COc1cc(-c2noc(C)c2C#Cc2ccccn2)cc(OC)c1OC	12474216	NWDOJCDSZHOIRR-UHFFFAOYSA-N	350.374	3.471	30	3	FGEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)Cc2cccc3ccccc23)CC1	13729000	VUJQACNUFSYVIS-JOCHJYFZSA-N	370.456	3.186	30	1	FGEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C#N)c(Cl)c1	13746749	SSZWRTALHLJULH-UHFFFAOYSA-N	362.820	3.396	30	1	FGEF	
COC(=O)[C@@H]1[C@@H](OC(=O)Nc2cccc(N=[N+]=[N-])c2)C[C@H]2CC[C@@H]1N2C	26376813	ATORMUMQHOYICG-QPSCCSFWSA-N	359.386	3.201	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(OCC)[C@@H]2C[C@@H](OC(C)=O)C(C)=C[C@@H]12	2356628859	IHTPDLSMQBZELS-IPLXSBJHSA-N	350.455	3.435	30	1	FGEF	
C=CC/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12	71282276	FONUUVGMXJQRAK-UHFFFAOYSA-N	352.394	3.154	30	1	FGEF	
CC(C)C[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(=O)NCC#N	82065770	SJIBPSROFHUFEA-AWEZNQCLSA-N	373.438	3.185	30	1	FGEF	
COC1=CC(=O)C[C@H]2/C=C/c3ccc4c(c3CN/C=C(/O)[C@H]12)O[C@@H](C)O4	238759787	SPOGIZLQHQHSKI-PJFAQANTSA-N	355.390	3.055	30	1	FGEF	
N=c1[nH]cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881632	URLLYKLJVHNCGF-UHFFFAOYSA-N	368.651	3.165	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C[C@@H](O)C2	587884290	IMNNESKPWPWBJW-SFHVURJKSA-N	374.267	3.163	30	1	FGEF	
N#Cc1ccccc1[C@]1(C2CC2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963240633	ZAWVIZUYHPGPJU-GMAHTHKFSA-N	369.424	3.359	30	1	FGEF	
Clc1ccc(C#Cc2nc3[nH]cnc3c(=N[C@H]3C[C@H]4CC[C@@H]3C4)[nH]2)s1	1857541418	ZLZOXDIZMGUNRB-LOWVWBTDSA-N	369.881	3.490	30	1	FGEF	
COC(=O)c1cc(OC)c2c(c1C#Cc1cc(Cl)ccc1OC)OCO2	587910366	XDRXPCLCOLJSSG-UHFFFAOYSA-N	374.776	3.272	30	1	FGEF	
C=C(C)CNC(=S)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC	587869539	JYGHIMOJVQGAAH-UHFFFAOYSA-N	356.373	3.271	30	1	FGEF	
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=[N+]=[N-])cc2C1=O	13781503	ORJZGDWYWRKAAI-UHFFFAOYSA-N	354.370	3.355	30	1	FGEF	
COc1ccc(/C=C2\Oc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC	34157398	HRVXMGXGJWDUTF-DHDCSXOGSA-N	372.373	3.346	30	1	FGEF	
Cc1ccc(/C(=N/O)NCc2ccccn2)c(OCc2cccc(F)c2)n1	72186616	VGRAKEUIMGSNIE-UHFFFAOYSA-N	366.396	3.429	30	1	FGEF	
C=CCN(C)c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1	82067191	RKFUJLPURPEYSY-ZDUSSCGKSA-N	354.414	3.009	30	1	FGEF	
O=C(NO)c1ccc(-c2ccc(CCNCc3ccc(F)cc3)cn2)s1	40764485	VVYDKHKXSBFRCC-UHFFFAOYSA-N	371.437	3.401	30	1	FGEF	
C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)NC3CCCCC3)[C@H]2CO)cc1	95896021	NNXKPZNWPQRZNC-GITHZMSYSA-N	353.466	3.414	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OCC(N)=O	587901470	DVCFJQZDPODYSR-UHFFFAOYSA-N	350.201	3.266	30	1	FGEF	
COc1cccc2cc3c(nc12)[C@](CC#N)(c1ccc([N+](=O)[O-])cc1)NCC3	963056723	LXWQXYHXHCUXBY-NRFANRHFSA-N	374.400	3.455	30	1	FGEF	
O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1cnccn1)N2	101939342	SLWNHHRWAGOLCJ-QGZVFWFLSA-N	356.788	3.367	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(NCC(C)C)nc2)cc1	113409459	WUQAVFNYLWCWDP-INIZCTEOSA-N	350.466	3.011	30	1	FGEF	
C[C@@H](O)Cc1c(O)c(O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C	2356761981	PKOZQMLYFYSDSD-YBYGRFCBSA-N	362.422	3.203	30	1	FGEF	
COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O	218042279	YUOFSYWYAJEZLD-NSLJXJERSA-N	356.374	3.419	30	1	FGEF	
NC(N)=N/N=C1\c2cc(F)ccc2C[C@H]1Sc1nc2ccccc2s1	43065897	NAVRPCUPSNMMCP-CVZTXRPJSA-N	371.466	3.130	30	1	FGEF	
O=C1/C(=N\O)c2cc(Cl)ccc2N1Cc1cc(F)cc2c1OCOC2	43072291	WGRJRRSLWPQGGR-HKWRFOASSA-N	362.744	3.071	30	1	FGEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2CC(C)=C2CC[C@H](OC(C)=O)[C@]21C	238740060	GYQAWBREILWDHZ-KSZKVXGTSA-N	374.433	3.024	30	1	FGEF	
CCCC#Cc1ccc([C@@H]2[C@H]3CN(CCC)CCCCN3[C@H]2CO)cc1	95877229	KTODDQQJQJDFIW-XPWALMASSA-N	354.538	3.473	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCC(=O)O)c1	200847846	YEWBRRDSZDSQCM-UHFFFAOYSA-N	362.341	3.178	30	1	FGEF	
CC(=O)[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O	2356417115	QZZDIOJZZDJVKI-QLDCELNXSA-N	372.505	3.077	30	1	FGEF	
COC1=CC(=O)C[C@@H]2C=Cc3ccc4c(c3CNC=C(O)[C@@H]12)O[C@@H](C)O4	2356509534	SPOGIZLQHQHSKI-BLWXERESSA-N	355.390	3.055	30	1	FGEF	
CC(=O)N(Cc1cccc(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1	1911574884	HRSQFBFZBZVSIU-UHFFFAOYSA-N	352.312	3.378	30	1	FGEF	
COc1ccc(/C=C2\Cc3cc(OC)c(OC)c(OC)c3C2=O)cc1N	653811110	LVWOOHODEIKNNH-NTUHNPAUSA-N	355.390	3.126	30	1	FGEF	
O=c1c(O)c(/C(O)=N/Cc2ccc(F)cc2)nc2n1CCCC21CCCC1	35931288	SHVZIYWVYKHZTQ-UHFFFAOYSA-N	371.412	3.198	30	1	FGEF	
N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4ccncc4)CC3)C2)cc1	4238156	DUJZKXAGENOCJT-UHFFFAOYSA-N	374.488	3.472	30	1	FGEF	
COC(=O)[C@@H]1CC(=O)C=C2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	28825235	FJKKLYFAGUCFBA-XUHKJIGQSA-N	372.417	3.379	30	1	FGEF	
CCN(CCOCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	36143520	GRUIKIPDQOYGOM-FQEVSTJZSA-N	354.450	3.045	30	1	FGEF	
C[C@@]1(OC(=O)c2ccccc2)COC2=C(Cl)C(=O)C(=O)c3cccc1c32	72107237	XBVJCNITHPHOKX-HXUWFJFHSA-N	368.772	3.462	30	1	FGEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCC[C@@H](F)C3)[C@@H]2CC1	195523507	WKRMJUBFJICRIL-XKFKTRIUSA-N	351.462	3.256	30	1	FGEF	
C/C(O)=C/CC(=O)O[C@H]1CCC2=CC(=O)C([C@@H](C)C(=O)O)=C[C@]2(C)[C@H]1C	238743643	SZDSURZVHOBVSW-XZQQGFFSSA-N	362.422	3.343	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CC1	95871775	QGHPJWJSHFMXIA-VAMGGRTRSA-N	350.393	3.082	30	1	FGEF	
N#Cc1c(-c2ccc3c(c2)OCCNC3)ccn2c(CC(F)(F)F)cnc12	95578242	NGZFJEWGROJIAV-UHFFFAOYSA-N	372.350	3.460	30	1	FGEF	
CC1=C(c2c(C)cc(O)c3c2C(=O)C=CC3=O)C(=O)c2c(O)cccc2C1=O	85861233	XTNGPODXIRJGMQ-UHFFFAOYSA-N	374.348	3.194	30	1	FGEF	biogenic
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cncn2c1	587891038	KRFOTDQRFSRRMC-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cnc(Cl)nc1	587876418	FDHPVCZRDUSNKG-UHFFFAOYSA-N	368.651	3.342	30	1	FGEF	
C=CC[C@]1(OC)C=C([C@H](C)[C@H](O)c2ccc3c(c2)OCO3)C(OC)=CC1=O	13311464	CDPCVAVRWKUUPZ-ZEWGMFERSA-N	372.417	3.086	30	1	FGEF	biogenic
COc1c(C)ccc2cc3c(c(O)c12)C(=O)C1=C(C[C@@](C)(O)CC1)C3=O	13368548	SFUVDNXWSROALM-NRFANRHFSA-N	352.386	3.473	30	1	FGEF	biogenic
CO[C@@H]1CC(c2ccccc2)=NN1/C(C)=N\OC(=O)c1ccc(F)cc1	40393225	QCLHUEQXRDTSJX-QLTNSANVSA-N	355.369	3.398	30	1	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc3c(ccn3CCO)c2)cc1	142340128	AQHYVVINTRASSE-QGZVFWFLSA-N	360.457	3.101	30	1	FGEF	
C=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@@H](O)[C@H](O)C[C@H](O)CC=C	95568102	PBHMXJVEZSAGND-GALWWVQHSA-N	354.487	3.050	30	3	FGEF	
CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@@H]1C(=O)N(C)c2ccccc21	169724602	QUAAXYDVNQAJBV-SGASUCAWSA-N	357.498	3.394	30	1	FGEF	
CCCCC[C@H](O)C#C[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCCC(=O)O	53298264	NLPLGWHOZVQEFC-MFKWGIFDSA-N	368.514	3.104	30	1	FGEF	
CCCCN(Cc1ccccc1)C(=O)[C@@H](NC[C@@H](N)CS)[C@@H](C)CC	22937676	KNCNFHQKPFDTRS-UHOSZYNNSA-N	365.587	3.077	30	1	FGEF	
CO[C@@H]1C=C(C(C)C)CCC2=CCC[C@@](C)(OC2=O)[C@H](O)C[C@H]2O[C@]12C	2356795616	MHTAAEFWRUJMQU-ORPNCOOFSA-N	364.482	3.308	30	1	FGEF	
COc1cc(OC)c(OC)c(OC)c1/C=C/C(=O)c1ccc2c(c1)OCO2	45347631	NEGUEXJQTLCZGH-VOTSOKGWSA-N	372.373	3.346	30	1	FGEF	
CCCCCCC/C=C/C[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1COC(=O)CN	44182452	ICTGJZPXIHOPOV-SRDMDYHBSA-N	355.519	3.461	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]1CN	1772578069	XDWATXZJQOVSGT-VAMGGRTRSA-N	366.440	3.231	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1OCC(=O)O	200825511	PJTLHCBQNFNBES-UHFFFAOYSA-N	362.341	3.178	30	1	FGEF	
O=C1NCC/C(=N\Nc2ccc(Cl)cn2)c2c1[nH]c1ccc(F)cc21	70460245	JFEXQCAPNBAVHH-YDZHTSKRSA-N	357.776	3.305	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc2[nH]cnc12	587888246	IGVOBBUJPMTMCJ-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
C=CCN1[C@H](c2ccccn2)C(C(=O)OC)=C(O)C[C@@H]1c1ccccn1	100073469	AHBFINHCTRQARK-VQIMIIECSA-N	351.406	3.136	30	1	FGEF	
COc1ccc([C@@H]2NC(=O)C(=O)/C2=C(\O)c2ccc(Cl)cc2)cc1OC	104016403	HWDUXIBGFUUHAB-SCDSTIRESA-N	373.792	3.067	30	3	FGEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(NCC3CCC3)nc2)cc1	113409440	VCSDRBVMIGHQHW-MRXNPFEDSA-N	362.477	3.156	30	1	FGEF	
CC(=CCO[C@@H]1CC[C@]2(C)CC(=O)C(C(C)C)=C[C@@H]2[C@@]1(C)O)C(=O)O	2356520471	NWUAXPIRTNQKJH-ONCXSQPRSA-N	350.455	3.125	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)CC(C)C)C[C@](C)(O)[C@]3(C)C[C@@H]12	2356705497	PYAIOIOHVZMTLC-SPVJLYROSA-N	362.466	3.169	30	1	FGEF	
O=Cc1cc(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883171	ZKBAHQAWROBJTN-UHFFFAOYSA-N	362.212	3.222	30	1	FGEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N	587880469	NCIPUIPGDJKCBQ-UHFFFAOYSA-N	368.223	3.447	30	1	FGEF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586962157	BLVJWSMHNXCSHB-AWEZNQCLSA-N	350.407	3.354	30	1	FGEF	
C=CCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC)c1cccc(C(F)(F)F)c1	7992199	PYDTXJAXFWQIBH-KGLIPLIRSA-N	373.327	3.037	30	1	FGEF	
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@]1(C)/C(O)=C1\C(=O)[C@H](CO)N(C)C1=O	103884759	QNQBPPQLRODXET-YIHPJWHXSA-N	373.493	3.021	30	1	FGEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@@](C)=O)[C@@H]2C	2356637077	GJJOCUQOAXECJY-DQZDCLOMSA-N	350.480	3.462	30	1	FGEF	
C#CCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC	49110627	FRALAEBLSWWLPU-ZRDIBKRKSA-N	365.385	3.447	30	1	FGEF	
COc1c2c(c(C(C)(C)[C@@H]3CO3)c3oc(=O)ccc13)OC(C)(C)[C@H]1O[C@@H]21	43119249	VWOFNMIGHNNDCW-OXNYHJJDSA-N	358.390	3.089	30	1	FGEF	
C#CCN1C(=O)c2cccc3c(C#Cc4ccc(C#N)cc4)ccc(c23)C1=O	95594593	BSPWZJZHZVPLGK-UHFFFAOYSA-N	360.372	3.340	30	1	FGEF	
C#CCNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12	299828683	RPLQRYPCSHTXPG-UHFFFAOYSA-N	350.805	3.495	30	1	FGEF	
COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587878254	UGWDNRQCEQVOAY-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N1CCCS1(=O)=O	587918964	OILMTSCENVDPQW-UHFFFAOYSA-N	361.850	3.288	30	1	FGEF	
COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@@H](O)CC3)CC2	13978038	KVNUZHZCPXXATF-MEGCXXLRSA-N	352.434	3.402	30	1	FGEF	
Cn1ccnc1Sc1cc(C(=O)Nc2ccc(C#N)cc2)c(N)cc1F	28871942	ZZZLHEAQQDWBLN-UHFFFAOYSA-N	367.409	3.417	30	1	FGEF	
N#Cc1cccc(CN2C[C@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)c1	2356299948	QZMBGRUPROTPLL-LPHOPBHVSA-N	350.397	3.174	30	1	FGEF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c2c1C[C@@H](O)C(C)(C)O2	2356636962	BLZMHRPUJFCGIJ-LJQANCHMSA-N	354.402	3.371	30	1	FGEF	
CC(C)Oc1ccc(Oc2ncc(C#C[C@@H](C)NC(=O)ON)s2)cc1	36185047	VDUZTIGQKSPCOB-GFCCVEGCSA-N	361.423	3.063	30	1	FGEF	
Cc1cc(C#N)cc(C)c1Oc1ccc(=O)n(Nc2ccc(C#N)cc2)n1	72119774	RTKSRRXWHFUBSO-UHFFFAOYSA-N	357.373	3.271	30	1	FGEF	
Cc1cc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]c1C	96258214	PUZJTIRBRVVVSX-UHFFFAOYSA-N	363.442	3.460	30	1	FGEF	
O=C1ON=C2C=C(c3ccc(O)cc3)C[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]12	299818659	AHMPTAFNHKBHQV-FUHWJXTLSA-N	350.330	3.400	30	1	FGEF	
N#Cc1ccc2[nH]cc([C@H](c3ccccc3)c3oc(CO)cc(=O)c3O)c2c1	299834621	UWSPZIUREPMJAU-FQEVSTJZSA-N	372.380	3.371	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cc2cc(C(=O)O)co2)c1	587909025	IOYUQFXKKMUSLL-UHFFFAOYSA-N	356.765	3.284	30	1	FGEF	
COc1ccc([C@@]2(C[C@H](C)C#N)NCCc3c2c(C(C)C)nn3C)cc1	962921564	UNSVJUGNLJJJBX-YCRPNKLZSA-N	352.482	3.491	30	1	FGEF	
Cc1cc(C)c(NC(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)c(C)c1	1857545605	LZSGDTFYBHZULI-CMDGGOBGSA-N	369.421	3.384	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)[C@@H](CO)N(C)C1=O	2356583321	QNQBPPQLRODXET-LMXOJZOWSA-N	373.493	3.021	30	1	FGEF	
NC(=S)N/N=C(\c1ccc(F)cc1)c1cccc(Br)c1	45368034	DQFLMQLDPNLRNE-QGOAFFKASA-N	352.232	3.174	30	1	FGEF	
N#Cc1ccc(Cn2cc(/C=C/C(=O)CC(=O)C(=O)O)c3ccccc32)cc1	96285867	CGFRNHFNFJTYDZ-MDZDMXLPSA-N	372.380	3.187	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(\C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238756056	YGPVSWCRLPDKIL-OELOVTELSA-N	360.406	3.103	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(=O)/C2=C\N(C)C)N1	587739445	GWQJSLNRPAXICS-TWTFLCLZSA-N	367.262	3.126	30	1	FGEF	
Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)no1	587587984	QWECIOGXTCSCLX-FXAWDEMLSA-N	362.341	3.459	30	1	FGEF	
C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)[nH]c(=N)n2)cc1	1857576257	XCABMPDQXZIWHX-UHFFFAOYSA-N	355.397	3.247	30	1	FGEF	
C=CC[C@@H]1[C@H]2C[C@@H](CN1C)[C@H]1CCCCN1[C@@H]2C1=CN(C(C)=O)CCC1	2356396518	NGYQGPQSBNFVQF-ZSYZGHEHSA-N	357.542	3.262	30	1	FGEF	
CCCCCC(=O)/C=C\[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	100289970	YRTJDWROBKPZNV-RTNJALSGSA-N	350.455	3.459	30	1	FGEF	in-vivo
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=C[C@H](O)C1)O[C@@H]4OC	2356553349	XERAFJSRTHPUGI-MRUFQTNVSA-N	364.482	3.059	30	1	FGEF	
C=C(C)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CCOC(C)=O	2356613651	SXCPIOVGCCQDRJ-OALUTQOASA-N	374.389	3.026	30	1	FGEF	
C=C1C=C[C@H]([C@H](C)C(=C)C)OC(=O)C[C@@]2(O)O[C@@H](CC(=C)[C@@H]2C)[C@@H]2O[C@@H]2C1	2356669149	OHHBGABQODNLQQ-SWLVUXJMSA-N	374.477	3.454	30	1	FGEF	
CCC(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4cccc(C#N)c4)cc3[C@H]21	95878402	RSEYRJYLBOMCFA-WEYGHZABSA-N	361.445	3.311	30	1	FGEF	
O=C[C@]1(c2cccc(O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587607427	IGWICXQIVRFFML-GHTZIAJQSA-N	362.337	3.154	30	1	FGEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](C)c2ccccc2)CC1	13833219	ZRHXIDNBBYHAQJ-LAUBAEHRSA-N	362.477	3.293	30	1	FGEF	
Cc1[nH]c2c(N3CCC(O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl	1857761061	RYIDVTZXCZJKOT-UHFFFAOYSA-N	358.751	3.376	30	1	FGEF	
O=C(CCCCCSc1nc(C2(c3ccccc3)CC2)cc(=O)[nH]1)NO	35050433	GMNCQBZOOXWFEQ-UHFFFAOYSA-N	373.478	3.008	30	1	FGEF	
CC(C)/N=C(\NC1=NC(=O)CN1C(C)C)Nc1ccc(Cl)c(Cl)c1	72116743	TYDNWGFROYSPDW-UHFFFAOYSA-N	370.284	3.366	30	1	FGEF	
Cc1ccccc1CS[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](C)CS	40980069	VIXKOXBBQAKSPP-SNPRPXQTSA-N	353.509	3.196	30	1	FGEF	
N/C(=N/[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccccc1I	261091765	DQLPGROTTLXECV-KWBADKCTSA-N	355.223	3.206	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)cc1O	587889827	ZDVFCSCOQWGOEW-UHFFFAOYSA-N	369.635	3.458	30	1	FGEF	
CCOC(=O)C(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587906750	RBALYNKMUBASPM-UHFFFAOYSA-N	357.793	3.250	30	1	FGEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(Cl)cc2Cl)N1	14947554	FGRYQACDZMKKIV-IPYPFGDCSA-N	368.264	3.007	30	1	FGEF	
CC1=NC(c2ccccc2)=C(C(=O)O)[C@H](C#Cc2ccccc2)[C@@H]1C(=O)O	169717521	MILQXVOBEGFXFH-QZTJIDSGSA-N	359.381	3.326	30	1	FGEF	
Cc1ccc(NC(=O)CSC(=S)N/N=C/c2ncccc2C)cc1	1857633322	NYRTXTZOILGUGB-VXLYETTFSA-N	358.492	3.279	30	1	FGEF	
COC(=O)[C@@]12O[C@@]1(CC=C(C)C)C(=O)c1cccc(CC(C)C)c1C2=O	2356402906	UWOBERKLAKOFSQ-LEWJYISDSA-N	356.418	3.301	30	1	FGEF	
N#Cc1c(Cl)cccc1COc1cccc(/C(O)=C/C(=O)C(=O)O)c1	100983548	RBIJADKYEGUXJX-PXNMLYILSA-N	357.749	3.343	30	1	FGEF	
CC(C)C[C@@H](CCS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	29570194	ZJBBYYQARRSLGN-DYVFJYSZSA-N	362.495	3.262	30	1	FGEF	
COc1cc(O)c(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1	2356648453	BEDDITQSLNWAOP-UHFFFAOYSA-N	374.389	3.331	30	1	FGEF	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)CCC(=O)[C@]3(C)[C@@H]1C2	36378867	SNDKOELNUHQSEY-NMELDMTDSA-N	362.466	3.291	30	1	FGEF	biogenic
COc1ccc2c(c1)[C@]1(C=CC(C(C)C)=CC(=O)[C@@H]1O)N(C(C)C)CC2	962095292	YIXUGGSPWOAECS-VXKWHMMOSA-N	355.478	3.239	30	1	FGEF	
C=C[C@@H]1C(=C)CC[C@H]2[C@H]1C[C@H]1OC(=O)[C@@]3(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@]13O	169330486	AHMSSFUETQXFKM-LAURMEFLSA-N	374.477	3.169	30	1	FGEF	
COC1=CC(=O)c2cc3c(cc2C1=O)[C@]1(C)CCC(=O)c2coc(c21)C3=O	166400661	XMEDFTGDDNSTPI-NRFANRHFSA-N	362.337	3.016	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@@H](OC)C1=O	2356416145	JVFJHVFWVWUXMH-YNZGVARVSA-N	359.466	3.291	30	1	FGEF	
Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(C#N)cc3)cc2)o1	29129003	NAYVOTYJJPROOM-UHFFFAOYSA-N	360.369	3.123	30	1	FGEF	
CC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2ccc(C#N)cc2)c1	61924160	MCYRBXIVDQXLMQ-FKBYEOEOSA-N	361.445	3.380	30	3	FGEF	
N#C[C@@H](Cc1ccc2[nH]c3ccccc3c2c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219308015	KWAXSTYBDVLYFF-IWLLQYOYSA-N	358.445	3.012	30	1	FGEF	
CCc1ccc/c(=N/S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)[nH]1	40431263	XRVONSQFOBRPPS-UHFFFAOYSA-N	363.442	3.405	30	1	FGEF	
CC(=O)O[C@]1(C)/C=C2/C(=O)C(C)=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]2[C@H](CC1)C2(C)C	238735020	XSYOQHXPCXHECP-ZYHVABQOSA-N	374.477	3.156	30	1	FGEF	
COC(=O)/C(=C/c1ccc2c(c1)OCO2)CS/C(N)=N/c1ccccc1	95560483	TVXCTUOCELWEKZ-NTEUORMPSA-N	370.430	3.351	30	1	FGEF	
COc1ccc(/C=C2\COc3cc(OC)c(OC)c(OC)c3C2=O)cc1O	473125705	RPBOBVKCRILEJG-KPKJPENVSA-N	372.373	3.085	30	1	FGEF	
N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccn[nH]1)C2	299868021	ZFYNAPKTLWTHBC-UHFFFAOYSA-N	363.446	3.153	30	1	FGEF	
N#Cc1cccnc1NCc1cccc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c1	587230821	ZZALDWRSBMJXRD-UHFFFAOYSA-N	371.360	3.412	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2cccc(O)c2)N1	587834081	QPFFRLZODIORKN-BMLIUANNSA-N	364.214	3.271	30	1	FGEF	
CC[C@@H](C)C(=O)C1=C(O)[C@](O)(C(=O)/C=C/C(C)C)[C@H](CC=C(C)C)C1=O	1642676570	NSXFYBTVDGTYNT-RNCWLGCPSA-N	362.466	3.481	30	1	FGEF	
Cc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCC/C=C/CO2	103311689	JWEGQSFNTUHRNR-NSCUHMNNSA-N	351.366	3.018	30	1	FGEF	
CC[C@@H](C)C=C(C)C=CC(=O)C1=C(O)N(O)C[C-](c2ccc(O)cc2)C1=O	2356821222	FYFUGYILYUEVIS-CYBMUJFWSA-N	370.425	3.476	30	1	FGEF	
CCCC[C@H](CC(=O)NO)C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C	40939853	FTMKTNHRDXJCLC-CXAGYDPISA-N	360.458	3.078	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(\C)C[C@@H](OC(=O)/C=C(\C)CC)[C@H]12	238778737	ILNNCSSDKBHGFO-HAMRTJMKSA-N	374.433	3.494	30	1	FGEF	
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C	95618847	KTYQBYVMFWLJBV-XNKCJLNQSA-N	360.494	3.055	30	1	FGEF	world
N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2F)[C@@H](CO)N1C(=O)C1CC1	95668659	OLGQWMOQCRZOQB-AQNXPRMDSA-N	350.393	3.082	30	1	FGEF	
Cc1ccc([C@H](C2=C(O)CC(C)(C)CC2=O)c2c(O)nc(O)nc2O)cc1	299831543	JLERZYKSQXCVPF-CQSZACIVSA-N	370.405	3.235	30	1	FGEF	
N=C(N)N/N=C/c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1	1772624240	BVNSETNSFHXSAH-UXQBEKABSA-N	371.238	3.162	30	1	FGEF	
COc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c([N+](=O)[O-])c1	5320623	SHNODLVFILNWJR-UHFFFAOYSA-N	364.173	3.375	30	1	FGEF	biogenic
C=CC[C@@]1(OC)C=C([C@H](C)[C@H](O)c2ccc3c(c2)OCO3)C(OC)=CC1=O	13311460	CDPCVAVRWKUUPZ-SKOKVVANSA-N	372.417	3.086	30	1	FGEF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@H](S)c1ccccc1)C(=O)O	13737340	PZZIXZZTBLTDAE-WBAXXEDZSA-N	357.475	3.496	30	1	FGEF	
COC1CCN(c2nccc([C@H](C#N)c3nc4ccccc4s3)n2)CC1	169718884	FOKOBIQTUZASFP-AWEZNQCLSA-N	365.462	3.357	30	1	FGEF	
CC1=C(C(=O)c2ccccc2)[C@H](c2ccc3c(c2)OCO3)NC(=S)N1	1857535093	WJMINMLYWDSHSO-KRWDZBQOSA-N	352.415	3.091	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2cccc(N3CCOCC3)c2)c(OC)c1	1857574930	IWIOWTWLOWFTPW-VOTSOKGWSA-N	369.417	3.142	30	1	FGEF	
C[C@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(C(F)(F)F)=NN1	28710420	RYBKPGYFXRNMMU-GFCCVEGCSA-N	364.249	3.186	30	1	FGEF	
C/N=C(/N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1)SC	26830779	KYCFBCRXTSLJFF-CIAFOILYSA-N	352.487	3.012	30	1	FGEF	
CCOc1cc(O)c(C(=O)/C=C/c2ccco2)cc1CN1CCOCC1	40918431	FOHOKHRIFMFYIC-AATRIKPKSA-N	357.406	3.112	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(I)nc1	587918080	ZOZWPMVQKXYWGA-UHFFFAOYSA-N	370.577	3.143	30	1	FGEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2cccc(O)c2)N1	587834083	QPFFRLZODIORKN-BTDLBPIBSA-N	364.214	3.271	30	1	FGEF	
COc1ccc(Cl)cc1C#CCc1ccc(S(=O)(=O)N(C)C)cc1	587918347	NRQITTLCNBVYLF-UHFFFAOYSA-N	363.866	3.193	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)c1O	587880214	HKSPHMOSZPJAPG-UHFFFAOYSA-N	363.244	3.300	30	1	FGEF	
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O	13339030	LOLJEILMPWPILA-DOKGLVEFSA-N	352.471	3.251	30	1	FGEF	
CCCCCCCCCCCC=C[C@H](O)[C@@H](N)COP(=O)(O)O	2356343113	IQHNJQKWEMCXAD-HOTGVXAUSA-N	351.424	3.261	30	1	FGEF	
CCCCN/C(=N\c1nnc(-c2ccccc2C)s1)NCCCN(C)C	28001920	JYOZECWJDFTLBB-UHFFFAOYSA-N	374.558	3.432	30	1	FGEF	
N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1c(Cl)cccc1Cl	28875532	ANYQIERYTIYGGT-UHFFFAOYSA-N	374.231	3.218	30	1	FGEF	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356525621	VSGTWMOZGFNRPM-JCDWRATPSA-N	360.494	3.055	30	1	FGEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)C(=O)C2=CN1	2356671889	OVOAWDOEFJNCGI-NRFANRHFSA-N	353.418	3.204	30	1	FGEF	
N#Cc1c(-c2ccc(F)cc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1O	139362777	VTFJZYFVKXNWHD-UHFFFAOYSA-N	350.251	3.490	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2C2=CCCC2)[C@@H](CO)N1C(=O)Cc1ccncc1	95867930	PGTGGUFLKIICSG-XPNTWCBSSA-N	373.456	3.070	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)n[nH]c1C1CC1	587880156	FRVMJHKUSURBJT-UHFFFAOYSA-N	364.232	3.010	30	1	FGEF	
CO/N=C(\c1ccc(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1	1857753333	ZVGVZZFOVHUKJF-CZIZESTLSA-N	361.394	3.128	30	1	FGEF	
O=C(CCCCCn1cc(-c2ccc(-c3ccncc3)cc2)nn1)NO	40917011	OQRBVOGTTSJGCK-UHFFFAOYSA-N	351.410	3.073	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1	587909050	OJUBPWUQSPRINJ-UHFFFAOYSA-N	353.761	3.288	30	1	FGEF	
N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1	4055313	YZDFVQLOJKAWRI-WMZOPIPTSA-N	353.809	3.462	30	1	FGEF	
CO[C@@H]1C(=O)C2=C(C(=O)C=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@]12OC	2356554442	WXOIGAVZFIKUTG-FCEUIQTBSA-N	374.477	3.217	30	1	FGEF	
O=C(CCCS)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O	653700717	MNMYLRLYZBNZMO-SFHVURJKSA-N	373.474	3.088	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	587917542	MJZPXWDGIKCHOF-UHFFFAOYSA-N	365.794	3.060	30	1	FGEF	
N=c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)[nH]1	587881561	QLMTZRDQSNUPSE-UHFFFAOYSA-N	368.651	3.165	30	1	FGEF	
CC(=O)c1c(C)[nH]c([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1C	587397606	YKBHVZBMOKABTN-FQEVSTJZSA-N	351.406	3.499	30	1	FGEF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C#N)cc1)([C@H](C)O)CC2=O	587467555	FBWDQBALRCLSAZ-YEJXKQKISA-N	351.402	3.458	30	1	FGEF	
C=C1C(=O)C2=C[C@@H]1C[C@H](O)C(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O	15116718	BPMWBOSKRGOILK-FFLKSDMVSA-N	374.477	3.156	30	1	FGEF	biogenic,in-vitro
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2N1	587122986	FMICAMIUQLIICZ-XLKFXECMSA-N	371.326	3.477	30	1	FGEF	
C[C@@]1(C#N)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963446135	HTTAHGJSWLNDHI-LAUBAEHRSA-N	359.385	3.058	30	1	FGEF	
COc1ccc(C(=O)NO)cc1OCc1ccc(Br)cc1	1857748275	ZKVIAWRSZLDXLT-UHFFFAOYSA-N	352.184	3.156	30	1	FGEF	
CCN(CC)CC#CCOC(=O)[C@H](C)c1ccc(Br)cc1	29406793	DRBYLMLUURMIDQ-CQSZACIVSA-N	352.272	3.441	30	1	FGEF	
CC(=O)C=C1C=C2O[C@H](CC(=O)O)Cc3cc4cccc(O)c4c(c32)O1	2356660874	OVMLMUNGWBNVBW-AWEZNQCLSA-N	352.342	3.168	30	1	FGEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(Br)cc1	2356726114	XLLIDDMPQSGISR-WWGRRREGSA-N	363.255	3.341	30	1	FGEF	
COc1cccc(-n2ncc3c(N/N=C\c4cccc(F)c4)ncnc32)c1	73113894	FYLWAIJQFCKHDH-RMORIDSASA-N	362.368	3.409	30	1	FGEF	
CNC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2)s1	35259997	LCKFZTYSQDECAE-CYBMUJFWSA-N	371.462	3.393	30	1	FGEF	
CCOc1cc(/C=N/Nc2nc(C)cc(-n3nc(C)cc3C)n2)ccc1O	45188365	OUTAJRRCRAZMSP-RGVLZGJSSA-N	366.425	3.138	30	1	FGEF	
Cc1cccc(-c2ccccc2/C=N/NCCN2CCC[C@H](C(=O)O)C2)c1	95595377	PSONTHAUEJQAGA-UDIPQKBFSA-N	365.477	3.382	30	1	FGEF	
C=CCc1cc(O)c(O)c(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1	299868939	STLFSXPMFZXIQW-UHFFFAOYSA-N	366.461	3.351	30	1	FGEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)cc1N	587878306	XBMRBYJSCMKZKQ-UHFFFAOYSA-N	362.260	3.177	30	1	FGEF	
N#Cc1nc(Cl)cc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c12	587174224	GVGPPCUMFJIUEZ-NSHDSACASA-N	354.776	3.346	30	1	FGEF	
C=CC[C@]1([C@H](C)[C@H](O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O	2356426068	OLGNRSNISGEFFF-CPUXHMLJSA-N	360.450	3.480	30	1	FGEF	
N#C[C@H](Cc1ccc(-c2cccs2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219293991	XFLYDHSZANAGSB-RCJHGTSTSA-N	369.465	3.246	30	1	FGEF	
CC(=O)NCC[C@H]1CN(C(=O)/C=C\C#C[Si](C)(C)C)c2ccccc21	195501160	QXGMHAJPTMEBIH-GJBHZFNWSA-N	354.526	3.080	30	1	FGEF	
N#Cc1cc(F)cc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)c1	149923126	WUTHJWOPJPEGBH-QGZVFWFLSA-N	358.348	3.141	30	1	FGEF	
C[C@H]1Cc2c(O)c3c(c(O)c2O1)[C@@]1(C)CCC(=O)C(C)(C)C1=C(O)C3=O	34302897	GWRKJHSVPDIUPU-FFVOIRBGSA-N	358.390	3.076	30	1	FGEF	biogenic
COc1cccc2cc3c(nc12)[C@@]1(NCC3)C(=O)C(OC(C)C)=C1Cl	963047393	PBABSYBPAMVOMH-LJQANCHMSA-N	358.825	3.043	30	1	FGEF	
COc1cc(O)c2c(c1C(=O)/C=C/c1ccccc1)OC(C)(C)[C@@H](O)C2	15216764	RRZAYLBTMJCGOF-BBVFFXRHSA-N	354.402	3.371	30	1	FGEF	
COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)c(O)c2)cc1O	33662184	ADEUYEDUJRJINM-FCXRPNKRSA-N	368.385	3.370	30	1	FGEF	
COC(=O)/C=C/c1ncc(C#Cc2cc(Cl)ccc2OC)cc1OC	587909019	IISIPVIVPUBOMC-VQHVLOKHSA-N	357.793	3.338	30	1	FGEF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587049614	SDLZYQHMOOSWOH-UHFFFAOYSA-N	365.784	3.011	30	1	FGEF	
CCOc1n[nH]c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1Br	586979233	KAUJGCBHGITRSW-UHFFFAOYSA-N	367.594	3.034	30	1	FGEF	
COc1ccc(Cl)c2c1CCN[C@H]2[C@@H](C=O)c1cnc2ccccc2n1	963257558	KQVRBVRUITWYNP-RBZFPXEDSA-N	367.836	3.461	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@H]2n3cccc3[C@@H](C(F)(F)F)O[C@]21O	3783973	GQSJFBHBGBBTQT-HLLBOEOZSA-N	364.323	3.442	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)[C@@H](CO)N(C)C1=O	2356583322	QNQBPPQLRODXET-NMBUQJHFSA-N	373.493	3.021	30	1	FGEF	
C=CCc1sc(Br)c(Br)c1OCC(=O)O	28886981	UMAXGSVKLZYWIS-UHFFFAOYSA-N	356.035	3.465	30	1	FGEF	
COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCc2ccccc2)cc1	40861547	ZSSDQQZBPRJDDD-LPYMAVHISA-N	363.421	3.103	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)Cc1ccncc1	95896137	JEZYHEBRQWUWRW-MQSCRBSSSA-N	373.456	3.070	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)oc1Cl	587880530	PTMGUCHGZAKVCH-UHFFFAOYSA-N	372.635	3.443	30	1	FGEF	
C=C(C)[C@@H](O)Cc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O	14819513	GGHDLVXWIPWSLS-HNNXBMFYSA-N	354.358	3.056	30	1	FGEF	biogenic
CCCOc1ccc2nc(-c3ccc(OCCOC)cc3)c(C#N)n2n1	38330579	IJSDSFGPCWMZDC-UHFFFAOYSA-N	352.394	3.082	30	1	FGEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](NC(=O)c2c[nH]c3ccccc23)[C@@H]1O	26639840	UDKMBTMJEMCASL-OALUTQOASA-N	361.401	3.043	30	1	FGEF	
Cc1cc(C)c(N/N=C2/CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1C	39425250	HMFZQFDQRMYRTB-QQJFDMGQSA-N	354.410	3.038	30	1	FGEF	
CN1CCN(c2cnc3cccc(OCc4cccc(C#N)c4)c3c2)CC1	71318763	HUZLNUCHKJNRHK-UHFFFAOYSA-N	358.445	3.437	30	1	FGEF	
O=C(N[C@H](CC#Cc1ccccc1O)C(=O)O)c1ccc2ccccc2c1	49112214	JWOVEMHKPOPVIR-LJQANCHMSA-N	359.381	3.170	30	1	FGEF	
Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)n1	96273023	MBXKGDMNYBZNBO-UHFFFAOYSA-N	359.454	3.445	30	1	FGEF	
Cc1nc2c(c(N(C)c3ccc(OCCCCC(=O)NO)cc3)n1)CCC2	653720644	ZRIVRHBHISBBGJ-UHFFFAOYSA-N	370.453	3.096	30	1	FGEF	
C[C@@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1	587189213	ZTIKMTYEBLALHZ-LBPRGKRZSA-N	354.435	3.107	30	1	FGEF	
COC(=O)/C=C/CCC#Cc1ccccc1C#CCC/C=C/C(=O)OC	1856956	AKYDCTYGZABMQP-BEQMOXJMSA-N	350.414	3.408	30	1	FGEF	
COC(=O)C=C(C)CC[C@@H]1[C@](O)(C=O)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C	2356420636	JAORBPJWIWGMKD-DWXZBXMZSA-N	366.498	3.029	30	1	FGEF	
C=CCN1C(=O)c2n[nH]c(COC)c2[C@H]1c1ccc(Br)cc1	199728978	WJBZPUTUBBSIMY-OAHLLOKOSA-N	362.227	3.050	30	3	FGEF	
N#C[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H](CO)N1C(=O)C1CCC1	95897533	SZGIAZFJUSIEGL-NJYVYQBISA-N	364.420	3.472	30	1	FGEF	
C=CCN1C[C@@H](COCCCC)Oc2ccc(Cl)cc2S1(=O)=O	96021263	OECOHCXZYRXHCZ-AWEZNQCLSA-N	359.875	3.094	30	3	FGEF	
CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]1CO	95898267	NYKFFZXKZNVNOG-UFYCRDLUSA-N	367.424	3.265	30	1	FGEF	
C#C[C@]1(C(OCC)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587598330	XLFCZRUMQPERGV-UWJYYQICSA-N	368.385	3.125	30	1	FGEF	
CCCCCCC[C@H](CC(=O)CS)C(=O)N[C@H](C(=O)NC)C(C)(C)C	14096333	ZWDYAHGBOJEURS-GDBMZVCRSA-N	372.575	3.129	30	1	FGEF	
CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](c3ccc(CO)cc3)CC[C@]12C	3946454	GHKLUWYCQCOFHQ-FAPGVJEXSA-N	374.525	3.158	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)N(C)[C@H](CO)C1=O	2356616109	SLOQQJFOWFUUMP-NMBUQJHFSA-N	373.493	3.021	30	1	FGEF	
CC(C)[C@H](NC(=O)c1cnoc1C(C)(C)C)C(=O)c1ccc(C#N)cc1	84706270	KUOPDXDRBGFUSS-INIZCTEOSA-N	353.422	3.481	30	1	FGEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1	95896020	DRYQKBTZNUWAKS-PWRODBHTSA-N	350.462	3.207	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cncnc1I	587917295	GKANIJHTMZAILP-UHFFFAOYSA-N	370.577	3.143	30	1	FGEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc2nccn12	587891289	WTTPMZYWTRFEPA-UHFFFAOYSA-N	373.243	3.055	30	1	FGEF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(C)c1cc(C#N)c(S)nc1C	963611166	QEOUWZZBQMYLPJ-GIPWTMENSA-N	369.490	3.365	30	1	FGEF	
COc1cc(O)c(C[C@@H]2OC2(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1	1642676740	WMEOYFDFRCATCY-YOCVDRLZSA-N	370.401	3.428	30	1	FGEF	
N#Cc1nc(NCCc2ccccc2)c2ncn(Cc3ccccc3)c2n1	14977818	ZEDKWPPQXLMPKJ-UHFFFAOYSA-N	354.417	3.401	30	1	FGEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@]2(O)OC	2356555438	VJVYNSZAZOHVBT-PBWWEPDBSA-N	370.489	3.124	30	1	FGEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NCCC(c1ccccc1)c1ccccc1	40753414	KVKRTFWZCABIFA-HXUWFJFHSA-N	368.477	3.493	30	1	FGEF	
CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)CC(=O)c2cc(C)cc(N)c2O1	587386905	MQMIZDCLQDOTJU-OAQYLSRUSA-N	364.401	3.263	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1ccc(OCC#N)c(OC)c1)[C@@H](C2)C3=O	587429198	OXNASLMSIKCNMK-XOBRGWDASA-N	351.358	3.095	30	1	FGEF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CCC(=O)C(C)C)[C@]3(C=O)O[C@@H]3C[C@H]21	5962465	HHDYQUWJOSAPEW-CBMYKLCHSA-N	364.482	3.334	30	1	FGEF	
O=C1C=CC(Br)=C/C1=C\NNc1ncc(-c2ccccc2)cn1	13124296	GYDAEDBZCWLNOK-ACCUITESSA-N	369.222	3.362	30	3	FGEF	
Cc1[nH]nc2nc(O)cc([C@H]3CC[C@H](CC(=O)N4CC[C@@H](C#N)C4)CC3)c12	1911573524	KPXXFEZEPOYJNU-KKUMJFAQSA-N	367.453	3.008	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O	138632774	BJEQCQQYHRYXQG-CTWQGKMFSA-N	374.477	3.029	30	1	FGEF	
N=c1[nH]oc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587885247	CYGPSKIKTMWVNK-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl	587889904	FIENKQPMRASCMV-UHFFFAOYSA-N	368.651	3.456	30	1	FGEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1	587878562	KIBDBSBRDCOOPL-UHFFFAOYSA-N	358.228	3.158	30	1	FGEF	
COc1cc(Cl)cc(C=O)c1OCc1nc2cc(C#N)c(C#N)cc2[nH]1	587064868	HYFSJSQRNRMOTO-UHFFFAOYSA-N	366.764	3.360	30	1	FGEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1C	587887170	CKUDFXKDBVFYBJ-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
Cc1csc2nc([C@H](C)NC(=O)/C=C/C(=O)c3ccccc3)oc(=O)c12	2005813	NGUKYYAQEMGNEX-BCPZQOPPSA-N	368.414	3.174	30	1	FGEF	
CC(C)(C)NC[C@H](O)CO/N=C1/c2ccccc2-c2ccc([N+](=O)[O-])cc21	169332573	KOBNETOSBRCOBI-RPIBDXEDSA-N	369.421	3.093	30	1	FGEF	
CC[N+]1=C(/C=C/c2ccccc2)N(C2CC2)[C@H]2C(=O)c3ccccc3C(=O)[C@H]21	1857537542	WMBRTWUPORCYPL-XEGGGDOUSA-N	371.460	3.425	30	1	FGEF	
COc1ccc2c(c1)CCC/C2=N\NCc1nc2ccc([N+](=O)[O-])cc2[nH]1	1857770931	ANAFRYDVQVXZDP-XQNSMLJCSA-N	365.393	3.310	30	1	FGEF	
CCOc1ccc(N(CCC#N)S(=O)(=O)c2ccc(OC)cc2)cc1	3019458	LGGGUQCRIDQESW-UHFFFAOYSA-N	360.435	3.203	30	3	FGEF	
COc1ccc(/C=C/C(=O)c2ccc(C)cc2)c(CN2CCOCC2)c1O	71296300	BULBNMFBNXNKJA-VQHVLOKHSA-N	367.445	3.438	30	1	FGEF	
CC(Nc1ncc(C(=O)NO)cn1)(c1ccc(F)cc1)c1ccc(F)cc1	145973975	HOGZTVCHUUJSTC-UHFFFAOYSA-N	370.359	3.249	30	1	FGEF	
Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)[nH]nc2cn1	587890325	APJLPBDADZYSML-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
COc1cccc2c3c(cnc12)CCN[C@@]31C=C(Cl)C(=O)C=C1Cl	963032136	HFWFZQXUDMLFQS-GOSISDBHSA-N	361.228	3.413	30	1	FGEF	
CN[C@@H](C)C#Cc1ccc2sc3cc(OC)c(OC)cc3c(=O)c2c1	12481985	CJTKRCUOQILOFN-LBPRGKRZSA-N	353.443	3.391	30	3	FGEF	
C[C@@H](N=C1NN=C(c2ccc3nc(O)[nH]c3c2)CS1)c1ccccc1	1857764789	ARZSEJWAYZPZPI-LLVKDONJSA-N	351.435	3.426	30	1	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@H]3C(C)(C)[C@@H](OC=O)CC[C@@]23C)C1=O	2356423926	GRZJEHJITXYRJY-VFCRVFHLSA-N	356.418	3.377	30	1	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(Oc3cncnc3)c2)cc1	113411341	KNHJBGUAASYNEO-INIZCTEOSA-N	372.428	3.131	30	1	FGEF	
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(O)c2)ccc1O	2356428976	FFRFJIZJLZXEJX-UHFFFAOYSA-N	354.358	3.067	30	1	FGEF	
Cc1cc(C#N)cc(Cl)c1C/N=c1\c(O)c(O)\c1=N/[C@@H](C)C(C)(C)C	28227498	IGKXFYBDVKDARI-QPWOLYSUSA-N	359.857	3.243	30	1	FGEF	
COC(=O)[C@@H](C#N)C1=C(Sc2ccc(C)cc2)C(=O)C(C)=C(C)C1=O	43511506	YOQDLAIEHOKACL-AWEZNQCLSA-N	355.415	3.142	30	1	FGEF	
COc1c(C(=O)C2=CN3C=CS[C@H]3N=C2)c(O)c(OC)c2occc12	49567718	XDUGDLDPBAJICX-KRWDZBQOSA-N	358.375	3.110	30	1	FGEF	
COc1cc(/C(=N/O)c2noc(-c3ccc(C)cc3)n2)cc(OC)c1OC	653755997	VEMBKRDJVCYWGE-PGMHBOJBSA-N	369.377	3.297	30	1	FGEF	
Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2[nH]1	587888817	QKUKBUORJZOCOG-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1	13779790	NTWPNMLRTBRVIB-DLBZAZTESA-N	352.544	3.163	30	1	FGEF	
COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3n2)cc1OC	1857544468	RPJDELGPVRIORQ-UHFFFAOYSA-N	356.385	3.437	30	1	FGEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cn2cc(C(F)(F)F)nc2s1	103251587	ZPBZEZOXHIVEAF-JHJVBQTASA-N	367.352	3.417	30	1	FGEF	
CCO/C(O)=C1C(=N\C)\CC(C)=C(C(=O)OC)[C@@H]\1c1cccc([N+](=O)[O-])c1	101007180	SJUDXLARFPCFQC-MUGDSEKESA-N	374.393	3.449	30	1	FGEF	
NC(=S)N/N=C(/c1ccccc1)c1cccc([C@H](O)c2ccccc2)c1	145535557	FJWDUFMZXRQPDL-LBMWUGKUSA-N	361.470	3.354	30	1	FGEF	
C[C@]1(O)C[C@@H](C#Cc2cncc([C@H]3NC(=O)O[C@@H]3c3cccc(F)c3)c2)C1	1772590049	IQCAGIZJOKVZQI-RIYQWJRFSA-N	366.392	3.255	30	1	FGEF	
C=CCC1=C[C@@](OC)([C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)C(OC)=CC1=O	13480164	YZPIXMCJIWJICJ-OBVPDXSSSA-N	372.417	3.086	30	1	FGEF	
N=C(N)c1ccc(/C=C2/CCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1	13803380	JHWOURGIDUVUSO-MGYAYREDSA-N	358.445	3.475	30	1	FGEF	
O=C(O)[C@H]1CCN(CCO/N=C/c2ccccc2-c2ccc(F)cc2F)C1	1857567723	WNQOGXCAGLHIGF-GIEPYWIESA-N	374.387	3.389	30	1	FGEF	
COc1cc(C(=O)/C(C)=C/c2cn(CO)c3ccccc23)cc(OC)n1	1857579456	NZRCMFSUFTUJKZ-MDWZMJQESA-N	352.390	3.290	30	1	FGEF	
CC(C)C(=O)C1=C(C(C)C)OS(=O)(=O)C[C@H]1c1ccc([N+](=O)[O-])cc1	1857597294	KSJVMEPYTPFLPK-AWEZNQCLSA-N	367.423	3.174	30	1	FGEF	
CCn1c(-c2ccc(OC)c(OC)c2)cc(-c2cccn2C)c(C#N)c1=O	103201978	MIFWESZJLNPAOJ-UHFFFAOYSA-N	363.417	3.430	30	1	FGEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@](C)=O)[C@H]2C	2356637075	GJJOCUQOAXECJY-BJRBXYJYSA-N	350.480	3.462	30	1	FGEF	
CC(=O)O[C@@H]1C/C=C(/C)C[C@@H]2O[C@H]3[C@@H]4[C@H]2C(C)=CC(=O)[C@@H]4[C@@H](C)CO[C@]31C	38896043	GLBPZQWCAQTCDO-MUWAAIESSA-N	374.477	3.228	30	1	FGEF	
C=CCc1cccc2nc(CCOCCCOCCC(=O)OCC)[nH]c12	587568485	MMHJFTSJXAQXCH-UHFFFAOYSA-N	360.454	3.210	30	1	FGEF	
Nc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587893053	KTRNPRQJFYYBSD-UHFFFAOYSA-N	366.223	3.007	30	1	FGEF	
N=c1[nH]oc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12	587890094	PCAQETZVQAQBRO-UHFFFAOYSA-N	374.227	3.258	30	1	FGEF	
COC1=CC(=O)c2ccccc2[C@]12NCCc1cnc3c(OC)cccc3c12	963049966	XDVCVLRXOXNNIH-QHCPKHFHSA-N	372.424	3.359	30	1	FGEF	
C/C(=N/NC1=NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1)c1cccs1	18157970	SWLAUPCFNKYBQA-GNKPEBMXSA-N	372.475	3.089	30	3	FGEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)NCC3CC3)c2)cc1	113409357	AMIDDGMSQYBOSX-KRWDZBQOSA-N	374.484	3.293	30	1	FGEF	
C=CCOC1=CC2=C3c4ccc(OCC=C)cc4OC[C@]3(O)CC2=CC1=O	45390957	IFEWKASXAFMZDI-JOCHJYFZSA-N	364.397	3.128	30	1	FGEF	
C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)S(=O)(=O)CCNC(=N)N	14415342	HTMRIMAGHVWENK-FYXHJSOBSA-N	355.548	3.302	30	1	FGEF	
O=C(NO)c1ccc(CN2c3ccncc3Sc3ncccc32)cc1	1857540876	MCAFOYSTIYKTMO-UHFFFAOYSA-N	350.403	3.399	30	1	FGEF	
C=C(C)n1c(=O)n(C(=O)c2ccccc2)c2cc(Br)cnc21	1857763150	ZENFGGKTMHSZTH-UHFFFAOYSA-N	358.195	3.140	30	1	FGEF	
N#Cc1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2	2085951	VOSIPQAIPKUIDN-OXUXUCFPSA-N	356.447	3.350	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[S@@](C)=O)[C@H]2C	2356456048	PUIKQNUXMJPABH-WNSDKTSCSA-N	350.480	3.318	30	1	FGEF	
C[C@H](N)CO/N=C1/CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	40878207	FSNLVRWGNBGSEW-JQSAHPDRSA-N	374.525	3.497	30	1	FGEF	
CCOc1ccccc1NC(=O)C(=O)/C=C(\O)c1cc(OC)ccc1OC	85958837	VZEFNORFMLIBEC-VBKFSLOCSA-N	371.389	3.209	30	3	FGEF	aggregator
COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O	195772524	FFRFJIZJLZXEJX-BPMFVRGZSA-N	354.358	3.067	30	1	FGEF	
N#Cc1ccc(F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1	149916048	UMVDDCFGAXFALO-KRWDZBQOSA-N	358.348	3.141	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccncc2)ccc1OC	299853766	PPKWGSTVAQFAGZ-AWEZNQCLSA-N	373.460	3.429	30	1	FGEF	
N#Cc1cc2nc(CCCn3ccc([N+](=O)[O-])n3)[nH]c2cc1C(F)(F)F	587274096	SLTLOSLNYFBNLL-UHFFFAOYSA-N	364.287	3.191	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ncc(N2CCOCC2)nc1Cl	587913185	JLPQTRLNHUWJLC-UHFFFAOYSA-N	364.232	3.028	30	1	FGEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)([C@@H]1CCN1C(=O)OC(C)(C)C)O2	587392456	AFDLHQMBUSOXEW-OXJNMPFZSA-N	371.437	3.204	30	1	FGEF	
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)[C@@H]5OCCN5[C@@H]1O[C@@H]3C[C@@H]24	1772600355	LEZMMRATPABCNQ-JWUXEQQZSA-N	355.478	3.121	30	1	FGEF	
N#Cc1cccc(Cl)c1COc1cc(O)cc(/C(O)=C/C(=O)C(=O)O)c1	101032202	AIJVCHLNXQRJTA-APSNUPSMSA-N	373.748	3.049	30	1	FGEF	
C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(F)cc1	100703120	SILVORBYSBDWCA-KAECEXQPSA-N	357.341	3.237	30	1	FGEF	
N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)C[C@@H]3N4)cc2)c1	100099631	YLHSKPKNFBTZQK-ZBYYUNFXSA-N	357.457	3.292	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	2356638144	SVXWZIOAARZZFZ-PFCVXKDWSA-N	350.455	3.171	30	1	FGEF	
Cc1ccc(/C(=N/O)NCC[C@@H]2CCCN2C)c(OCc2ccccc2)n1	72184609	QXMJBNYLGDDMKH-SFHVURJKSA-N	368.481	3.179	30	1	FGEF	
CN1CCN(c2nc(N)nc(-c3ccc(C#N)cc3)c2-c2ccccc2)CC1	40954773	LQPZZGLWIAIMKL-UHFFFAOYSA-N	370.460	3.016	30	1	FGEF	
C[C@]1(COc2cc(OC[C@@]3(C)CO3)c3c(=O)c4ccccc4oc3c2)CO1	140069383	TVXFPZJPRSNHBM-SFTDATJTSA-N	368.385	3.282	30	1	FGEF	
C[C@H]1CCC(=NNc2cccc3ccccc23)c2ncc(C(=O)O)c(=O)n21	253636590	SGGBSWKURBQYFS-LBPRGKRZSA-N	362.389	3.266	30	1	FGEF	
O=C1C=C/C(=C\NNc2nc(-c3cccnc3)nc3ccccc23)C(O)=C1	15952527	HHFULRVMDQVJAL-OUKQBFOZSA-N	357.373	3.073	30	3	FGEF	
C=C1C(=O)O[C@@H]2C=C(C(=O)O)CCC=C(C)C[C@H](OC(=O)/C=C(\C)CC)[C@@H]12	254131943	ILNNCSSDKBHGFO-OXWUTANOSA-N	374.433	3.494	30	1	FGEF	
COc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)cc2c1	101195109	LVLCODJACGOBHT-XMHCIUCPSA-N	373.412	3.307	30	1	FGEF	
CCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O	102191310	XUCWFZYFDPBQGZ-OAHLLOKOSA-N	368.407	3.311	30	1	FGEF	
C=C1c2cc(O)c(C)c(O)c2O[C@H](C(C)(C)O)C[C@@H]1OC(=O)C(C)=CC	2356454893	ANDTZZMWLINDGL-HOTGVXAUSA-N	362.422	3.219	30	1	FGEF	
CCNc1nc2cc(Cl)c(C#CCOC(=O)CC)cc2nc1NCC	115764939	HKMHJEGQVBTJOL-UHFFFAOYSA-N	360.845	3.452	30	1	FGEF	
CC(=O)c1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc1	26492802	YANREPTZPFVJBL-UHFFFAOYSA-N	352.799	3.257	30	1	FGEF	
C=C1C(=O)C2=C[C@@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@@H]2O	82230513	SZAHIEIJJDKFRX-IKLUNOINSA-N	374.477	3.156	30	1	FGEF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@@H](O)C(CO)=CC2=O	85597714	OOIYDCZXWGFDDL-VHJGLBCBSA-N	360.494	3.175	30	1	FGEF	
N#C[C@H]1[C@@H](c2ccc(-c3ccncc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1	95896053	SNTSRUMUZQLSJY-PWRODBHTSA-N	361.445	3.118	30	1	FGEF	
COc1ccccc1-c1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	587933310	WAMOGMQPBSAGNO-UHFFFAOYSA-N	352.357	3.390	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(N2CCOCC2)c1	587902459	VQPWPXPMFUEUAJ-UHFFFAOYSA-N	352.821	3.457	30	1	FGEF	
Cc1ccc(-n2cc([C@H]3CC4=C(O3)C(=O)c3ccccc3C4=O)nn2)cc1	1857770874	GWWXPRWBETYVCQ-GOSISDBHSA-N	357.369	3.370	30	1	FGEF	
Cc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3c(O)cccc32)cc1	102397064	MBAUXHSAYPRTME-NVMNQCDNSA-N	351.358	3.413	30	1	FGEF	
CC(C)c1cccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12	26143319	JTRQGNPAAMRKIT-UHFFFAOYSA-N	360.468	3.033	30	1	FGEF	
C=C1c2cc3c(cc2C[C@]12c1cc(OC)c(OC)cc1CCN2C)OCO3	2356637649	ZUTBSSPTXSBALL-JOCHJYFZSA-N	365.429	3.385	30	1	FGEF	
Cc1ccc(/C(=N/O)NCCN2CCCC2)c(Oc2cccc(F)c2)n1	72101611	HDRHHFYNYTYEBL-UHFFFAOYSA-N	358.417	3.143	30	1	FGEF	
Cc1cc(Nc2nc(O[C@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1	45287620	NUUZIPNBPALDNV-LLVKDONJSA-N	353.361	3.106	30	1	FGEF	
C=CCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)C#CC#CCCC	238781598	LUEUCGBCZCDGBX-PCCBWWKXSA-N	362.466	3.154	30	1	FGEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2[nH]ncc12	587885935	XGWIYBPOEXHORQ-UHFFFAOYSA-N	373.243	3.162	30	1	FGEF	
CC1=CC(=O)[C@@]2(CN1C)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587350257	ZBURGODYFAQIJK-PZJWPPBQSA-N	367.376	3.047	30	1	FGEF	
Cc1cc(=O)oc2cc(O[C@@H]3C=C[C@@H](C#CC(C)(C)C)O[C@@H]3CO)ccc12	7992168	XKKZGDBDLSLGEV-QKYXUNIQSA-N	368.429	3.214	30	1	FGEF	
C=CCO/C(O)=C1\C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1cccc(C)c1	103876248	PLGWSISJAKHUOM-QFGUUYLXSA-N	353.378	3.406	30	1	FGEF	
CCCNC(=S)N/N=C1\C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21	64454575	NAQHWVCJMZRMIU-QFGIDJEJSA-N	371.462	3.200	30	1	FGEF	
CC(=O)N1CCC[C@]1(Cc1ccc(C#N)cc1)C(=O)OCc1ccccc1	49073400	SSXLGUJQULCFLD-QFIPXVFZSA-N	362.429	3.225	30	1	FGEF	
COc1ccc2c(c1)c(CC(=O)NO)cn2C(=O)c1ccc(Cl)cc1	96095468	OHKBKALZIBYJEV-UHFFFAOYSA-N	358.781	3.040	30	1	FGEF	in-vitro
CC(C)n1cc(C#N)c2ncnc(N3CCN(CCc4ccccc4)CC3)c21	653895416	GBQUDWSZESXSJW-UHFFFAOYSA-N	374.492	3.249	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccnc2n1	587888825	BJVZYMULSPGAIK-UHFFFAOYSA-N	371.227	3.042	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C2CC2)nc1	587887553	ROGXMVAFKOOXJH-UHFFFAOYSA-N	360.244	3.371	30	1	FGEF	
COC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1C(=O)OC	587899416	CVAYCSDZZSTBOD-UHFFFAOYSA-N	358.777	3.322	30	1	FGEF	
CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)o1	587880423	LHJDKCFJNSXGQB-UHFFFAOYSA-N	365.260	3.325	30	1	FGEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc(C(=N)N)cc3[nH]2)c1	587230845	NKDBNSDDYBNHSN-UHFFFAOYSA-N	367.416	3.393	30	1	FGEF	
CC(C)(O)c1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1	1857567437	ACEBSGOKBVMIBO-UHFFFAOYSA-N	371.404	3.029	30	1	FGEF	
O=C(NO)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2	1857751419	BQJAGPXVCDLLEF-UHFFFAOYSA-N	362.311	3.221	30	1	FGEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H](O)CCC(C)=CCC=C(C)[C@@H](O)C1	2356543450	NULPWFRFJXKLME-HDAAZOAOSA-N	366.498	3.051	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCN/N=C/c2ccccc2-c2cccc(F)c2)C1	95597877	RTZKCMJUGJVILT-SDCZFJSOSA-N	369.440	3.213	30	1	FGEF	
C#CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889721	VBVSZWVMKZYNBB-UHFFFAOYSA-N	373.239	3.111	30	1	FGEF	
CCN1CCN(c2ccc(C#Cc3cc(Cl)ccc3OC)cn2)CC1	587908511	YVSSEJAQABWIQZ-UHFFFAOYSA-N	355.869	3.285	30	1	FGEF	
C=C1CC[C@H]2CC[C@]34O[C@]3(C2(C)C)[C@](O)(CC(C)=CC(=O)C1)O[C@H]4OC	2356331310	WHHRTYNDXASKPJ-NXUBFONISA-N	362.466	3.267	30	1	FGEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1cc(C)cc(C)c1	103273795	DVGCTFCICXWPHE-BQYQJAHWSA-N	353.418	3.258	30	1	FGEF	
C=C[C@@H]1CN2CC[C@@H]3c4ccccc4N[C@@H]3[C@@H]2C[C@@H]1C(=COC)C(=O)OC	2356844585	NWZWWVQUZDXNAO-VBFRANPASA-N	368.477	3.164	30	1	FGEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)/C=C/[S@](C)=O)[C@H]2C	85847674	PUIKQNUXMJPABH-UOWAPXGBSA-N	350.480	3.318	30	1	FGEF	endogenous,in-man
CCCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(CC4CC4)C[C@@H]23)cc1	95873389	RIISOTGEFCRHCA-KMDXXIMOSA-N	366.549	3.473	30	1	FGEF	
O=C1Nc2ccc(F)c(F)c2[C@](C#Cc2ccccn2)(C(F)(F)F)N1	5940547	NYHCSOVKRIJXDS-OAHLLOKOSA-N	353.250	3.304	30	1	FGEF	
COc1cc(OC)c([C@@H]2C3=C(C[C@@H](C)CC3=O)OC(=N)[C@@H]2C#N)cc1OC	169688792	RBXJOJHTHSBDHW-NMOXLHADSA-N	370.405	3.196	30	1	FGEF	
CC1=C(CCc2nnnn2CCCCCC#N)C(=O)c2ccccc2C1=O	1857574436	OGDVEAISPFEKPZ-UHFFFAOYSA-N	363.421	3.085	30	1	FGEF	
CN(C)c1ccc(C#Cc2ncnc(N)c2-c2cccc([N+](=O)[O-])c2)cc1	28646511	NEGIQYOTGMIMDO-UHFFFAOYSA-N	359.389	3.100	30	1	FGEF	
C=C[C@@H]1CN2CC[C@@H]3c4ccccc4N[C@@H]3[C@H]2C[C@@H]1C(=COC)C(=O)OC	2356844583	NWZWWVQUZDXNAO-HUOSYWTJSA-N	368.477	3.164	30	1	FGEF	
CCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1	53267700	IGHWTRWWSFAETJ-UHFFFAOYSA-N	365.303	3.250	30	1	FGEF	
CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N	72317425	KITXOXOZOIMSTQ-JOCHJYFZSA-N	358.445	3.180	30	1	FGEF	
C=C1[C@H]2CC[C@@H]3[C@@]4(C)CCC[C@@](C)(CO)[C@@H]4C[C@H](OC(C)=O)[C@@]3(C2)[C@H]1O	238738492	MMPSMJLFQSNILL-ZBJWQKIUSA-N	362.510	3.460	30	1	FGEF	
Cc1cc(=O)oc2cc(O[C@@H]3C=C[C@@H](C#CC(C)(C)C)O[C@H]3CO)ccc12	253916085	XKKZGDBDLSLGEV-CVAIRZPRSA-N	368.429	3.214	30	1	FGEF	
Cc1[nH]nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12	587887962	DHGJZZYWCQDJSX-UHFFFAOYSA-N	373.243	3.284	30	1	FGEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C#CCO)cc1	587605600	BNHYUMXMBOTMAV-NZQKXSOJSA-N	372.376	3.439	30	1	FGEF	
C=CCN1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587583020	PTYTUPYXVHNCET-SFHVURJKSA-N	351.402	3.374	30	1	FGEF	
CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(Cl)nc(C#N)c2[nH]1	586882386	QLMMWXOSDTWFLF-UHFFFAOYSA-N	352.781	3.412	30	1	FGEF	
CC(=O)O[C@H]1C2=C[C@@H](C)C(=O)C[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(O)C[C@H]1C)C3(C)C	1857761471	NRGHNOFBZBBSBL-YUSAJNLZSA-N	374.477	3.012	30	1	FGEF	
C[C@@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1C#N)C(F)(F)F	1539874	FJAGWECCLIENLR-QGZVFWFLSA-N	362.307	3.041	30	1	FGEF	
CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@@H]2c1cc2cc(Cl)ccc2[nH]c1=O	103285159	HWRYQRDTMPONTJ-MRXNPFEDSA-N	371.824	3.179	30	1	FGEF	
C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)C(C)=CCOC(C)=O	2356628516	WLEFIOFRLPLANA-RBUKOAKNSA-N	358.390	3.320	30	1	FGEF	
C=CCC1=C(O)C(=O)C2=C(C=C[C@@H]3[C@@](C)(COC=O)CCC[C@@]23C)C1=O	85995651	WUSXICAXGZEJEJ-IPHXSNPTSA-N	356.418	3.379	30	1	FGEF	biogenic
COc1cc(/C=C2\COc3cc(OC)c(OC)c(OC)c3C2=O)ccc1O	473128089	YILOFZCQFPOKCK-KPKJPENVSA-N	372.373	3.085	30	1	FGEF	
COc1cc2c3c(c1)O[C@]1(CCCc4c1sc(N)c4C#N)[C@@H](C2)C3=O	587454508	XVRNZFGFUQHNNF-ORAYPTAESA-N	352.415	3.190	30	1	FGEF	
C#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1	13682417	OMYOVWAUIIJSPG-UHFFFAOYSA-N	368.194	3.103	30	1	FGEF	
O=C(O)c1cc(N/N=C/c2ccc(N3CCOCC3)s2)ccc1Cl	4926239	FERRQCUKQKYPTI-VCHYOVAHSA-N	365.842	3.382	30	3	FGEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)C=C(C)C[C@H]2C=C(C(=O)O2)[C@H]2O[C@@H]12	2356807856	YFPUHQUQZLYUPJ-KODHJQJWSA-N	370.401	3.227	30	1	FGEF	
C[C@@H]1CC(=O)C2=C(O1)O[C@@]1(C)CC[C@]3(O)C(C)(C)C=CC(=O)[C@]3(C)[C@@H]1C2	36375459	AXKTZQUAUIMSFK-BIWHQIMOSA-N	360.450	3.067	30	1	FGEF	
N#Cc1cccc(-c2c(C(=O)N3CCCC[C@H]3CO)cc3ccccn23)c1	95555413	KZZYOAHUNVIUHK-IBGZPJMESA-N	359.429	3.465	30	1	FGEF	
C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\[S@@](C)=O)[C@@H]2C	238782179	PUIKQNUXMJPABH-HHBNOITHSA-N	350.480	3.318	30	1	FGEF	
COc1cc2c3c(c1OCC#N)-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4	473154431	HLYPQNRJSBLLLN-OAHLLOKOSA-N	364.401	3.078	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1cn(C)nc1-c1ccc(C#N)cc1)[C@@H](C2)C3=O	587430803	HCXBBQMMSWMAIU-KSFYIVLOSA-N	371.396	3.456	30	1	FGEF	
COc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)nn1-c1ccccc1F	587156516	PLVAYPRVFDQXJS-UHFFFAOYSA-N	368.759	3.483	30	1	FGEF	
N#Cc1ncc(F)c(N(CCC(F)(F)F)Cc2ccc3c(c2)OCO3)n1	1772588032	LTVLNFMHVFLEQB-UHFFFAOYSA-N	368.290	3.175	30	1	FGEF	
O=S1(=O)OC23C[C@H]4CC(C[C@@H](C4)C2)C[C@H]3[C@@H]1CNCc1ccccc1	1857653575	CTVXYVRCMRVJQV-APGBJKSZSA-N	361.507	3.090	30	1	FGEF	
C=C(CCCC)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O	34778424	UWUQOPXSDLAUBS-PRUSZUEMSA-N	364.482	3.417	30	1	FGEF	
NCc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587895545	HNOIEDNVWUVOQS-UHFFFAOYSA-N	365.235	3.302	30	1	FGEF	
C[C@H]1[C@H](c2ccc3c(c2)OCO3)O[C@@]2(c3ccc4c(c3)OCO4)O[C@@]12C	14860238	MSOPBDPJGRPXDR-AHZGACLGSA-N	354.358	3.493	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2c(O)c(OC)c(OC)c(O)c2OC)cc1	15274482	GAAWSCXYZOMCME-JXMROGBWSA-N	360.362	3.028	30	1	FGEF	
NS(=O)(=O)c1ccc(/N=C/CC(=O)c2ccc3ccccc3c2)cc1	169693147	DSJHXLGUNHTTHP-CIAFOILYSA-N	352.415	3.463	30	1	FGEF	
O=C(NO)c1ccc(CN2c3ccccc3Sc3nccnc32)cc1	1857543529	HTQDYACJEYQFAW-UHFFFAOYSA-N	350.403	3.399	30	1	FGEF	
COc1ccc(C=CC(=O)c2c(O)cc(OC)c(OC)c2OC)cc1OC	2356478960	YYGVWBCOVUSNQT-UHFFFAOYSA-N	374.389	3.331	30	1	FGEF	
CC(C)CC(=O)OC[C@]1(c2ccc(C=O)cc2OC(=O)CC(C)C)CO1	2356615286	CNCRXGPNUMFDSK-HXUWFJFHSA-N	362.422	3.265	30	1	FGEF	
C#Cc1cccc(Nc2nc(N)nc3[nH]c(CCc4ccccn4)cc23)c1	95591257	ZTFKHKPWTHOZSC-UHFFFAOYSA-N	354.417	3.445	30	1	FGEF	
O=C1C=CC(=O)C(c2cc(-c3ccc(C(=O)N4CCCCC4)s3)on2)=C1	653835454	MJAJLVMPLBICOT-UHFFFAOYSA-N	368.414	3.121	30	1	FGEF	
Cc1c(C#N)c2nnn(-c3cccc(Cl)c3)c(=O)n2c1-c1ccccc1	1657793	PPRHJKUHOBTVLJ-UHFFFAOYSA-N	361.792	3.381	30	1	FGEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCC5)C[C@@H]3N4)cc2)cc1	100100054	DKZWLXOPKKVNHA-ZBYYUNFXSA-N	357.457	3.292	30	1	FGEF	
Cc1ccc(C)c(CSc2nc(O)c(C#N)c(C3CCNCC3)n2)c1	84668764	UURFXOBWODKYTC-UHFFFAOYSA-N	354.479	3.430	30	1	FGEF	
COc1cccc(/C=C/C(=O)c2cc3ccc(O)cc3oc2=O)c1OC	96937770	CNUBJIMIGDULCB-VQHVLOKHSA-N	352.342	3.412	30	1	FGEF	
CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCCC3)[C@@H]2CO)cc1	95896016	DRYQKBTZNUWAKS-NJYVYQBISA-N	350.462	3.207	30	1	FGEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1	587894017	OXYZMDWNCPUZFN-UHFFFAOYSA-N	351.208	3.425	30	1	FGEF	
C=CC[C@@](C)(N)c1nc2cc(C(=O)OCC)cc(Br)c2[nH]1	587257799	NJKGYPNXRVCDOA-OAHLLOKOSA-N	352.232	3.252	30	1	FGEF	
N#Cc1cccc(-c2cc(-c3cccc(C#N)c3)c(O)c(=O)c(O)c2O)c1	13775901	XGULXRLVDYUYGZ-UHFFFAOYSA-N	356.337	3.241	30	1	FGEF	
O=C(/C=C/c1ccc(OC[C@H]2CO2)cc1)c1ccc(OC[C@@H]2CO2)cc1	59544388	RJWZFWUEDSEBNZ-FTJJSPOZSA-N	352.386	3.138	30	1	FGEF	
O=C1C2=C(O[C@@H](Cn3cc(-c4ccccc4)nn3)C2)C(=O)c2ccccc21	1772647112	VXZVCVJHGXMSPP-CQSZACIVSA-N	357.369	3.067	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1	13887477	HCQMEGHJMMFINN-QKIXSCASSA-N	367.426	3.485	30	1	FGEF	
CC[C@H]1Oc2ccc(Cl)cc2N([C@@H](C)/C(O)=N/CCCOC)C1=O	4686874	KPKNGSJASUFZBD-SMDDNHRTSA-N	354.834	3.226	30	1	FGEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc3c(c2)Cc2ccccc2-3)C1	1857581643	IJVWKHWPZFFQES-UEIZDATPSA-N	364.445	3.405	30	1	FGEF	
O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2cc(C(=O)O)ccc2C1=O	101658888	TWSHBECDMINHSW-OWBHPGMISA-N	374.274	3.375	30	1	FGEF	
O=C(/C=C/c1ccc(F)cc1)Nc1cccc(C(=O)/C=C(\O)C(=O)O)c1	101624487	BOZOHNUKGXLOGE-GIBFOZDASA-N	355.321	3.187	30	1	FGEF	
COc1ccc(C#C/C=C\C#Cc2cc(OC)c(OC)c(OC)c2)c(N)c1	95591159	FDSGKYZSUJIGEB-WAYWQWQTSA-N	363.413	3.263	30	1	FGEF	
N#Cc1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1	95585319	ADTDYHVDABANPY-UHFFFAOYSA-N	355.357	3.111	30	1	FGEF	
COc1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(O)c(OC)c1OC	653862787	LVQOIADTCOOBCZ-RMKNXTFCSA-N	359.334	3.222	30	1	FGEF	
COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	587385217	AQMMCGXXFGBAHU-XOBRGWDASA-N	358.438	3.420	30	1	FGEF	
NC(N)=NC(=O)c1ccc2c(Cl)cnc(-c3c(F)cccc3F)c2c1	168060628	PONUYLXOKDCITA-UHFFFAOYSA-N	360.751	3.247	30	1	FGEF	
CC1=CCc2c(cc(O)c(C(=O)/C=C/c3ccc(O)c(O)c3)c2O)OC1	59773536	JNDKJNCDJCKGNJ-QPJJXVBHSA-N	354.358	3.286	30	1	FGEF	
CCCCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O	101329321	ZSFJFGMEIFARPT-NVXWUHKLSA-N	358.475	3.362	30	1	FGEF	
N#Cc1cc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c2cc1C#N	586983954	LNSLJEGWNYCVNK-CQSZACIVSA-N	366.222	3.311	30	1	FGEF	
COc1ccnc(-n2cccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1C#N	587392017	VMMSCLOQLKOZTG-IBGZPJMESA-N	374.400	3.350	30	1	FGEF	
N#CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587888890	CREFOCQEGRTUMU-UHFFFAOYSA-N	358.228	3.165	30	1	FGEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc4nc(C)ccc4c3[nH]2)C1=O	587038691	LDVUGNMKWNJRAO-AWEZNQCLSA-N	352.419	3.212	30	1	FGEF	
N#Cc1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2cc1C(F)(F)F	587249306	GFSUWNVLCDCAMQ-UHFFFAOYSA-N	360.295	3.325	30	1	FGEF	
Cc1sc2c(c1C)CCN[C@]21C=CC(=O)c2nc(C(F)(F)F)[nH]c21	963005119	DAUXOLYXQJGJIX-HNNXBMFYSA-N	353.369	3.249	30	1	FGEF	
CN1C(=O)C[C@]2(C=CC(=O)C=C2OC(=O)c2ccccc2)c2ccccc21	13828764	QETHCCRVCOOZMY-JOCHJYFZSA-N	359.381	3.171	30	1	FGEF	
Cc1nnc(-c2ccc(OCc3cnnn3Cc3ccc(C#N)cc3)cc2)o1	1857761137	RCOCUYIPENOWOZ-UHFFFAOYSA-N	372.388	3.136	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=CC(=O)C([C@H](C)O)=C(C)[C@]3(CCC(=O)O)CC[C@@]21C	2356476643	MHBCQMRLJQUUKQ-YWKPNGTOSA-N	374.477	3.459	30	1	FGEF	
CC(=O)NCC(C)(C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	113412173	CVLHBAGKSOXBJD-UHFFFAOYSA-N	363.461	3.221	30	1	FGEF	
COc1ccc2c(OC(C)C)c(/C(O)=N/c3nn[nH]n3)sc2c1Cl	28093102	SIRSOTJKZTZTMH-UHFFFAOYSA-N	367.818	3.500	30	1	FGEF	
O=C(/C=C/c1cccc(Br)c1)C(=O)NCCc1ccccc1	1911577265	SPZRGZXCLKMLCA-MDZDMXLPSA-N	358.235	3.390	30	1	FGEF	
CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(CC)n1	82069244	QCTSLIFOHQGGRE-MRXNPFEDSA-N	370.474	3.003	30	1	FGEF	
CC[C@@H](C)/C=C(C)/C=C\C(=O)C1=C(O)[C@H](Cc2ccc(O)cc2)NC1=O	238789426	SYRNKUQPFVFKTE-XYFFVEMTSA-N	355.434	3.363	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2nc(O)n3ncnc3c2c1	587909431	WBTQQKWOYQVSNO-UHFFFAOYSA-N	350.765	3.045	30	1	FGEF	
COc1cc(O)cc(-c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)c1	587932188	PKRYFPHATIQQIO-UHFFFAOYSA-N	368.356	3.144	30	1	FGEF	
C=C1C(=O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)[C@@H]5OCCN5[C@H]1O[C@@H]3C[C@@H]24	169312920	LEZMMRATPABCNQ-QRQZOQOPSA-N	355.478	3.121	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)c1cc(Cl)cc(Cl)c1	95897932	NNNWBBIMLFTPNA-IKGGRYGDSA-N	361.228	3.486	30	1	FGEF	
CC1(C)Cc2ccccc2C(C(=NNc2cccc(Cl)c2)C(N)=O)=N1	377848898	VTVDTICTXMGUGN-UHFFFAOYSA-N	354.841	3.417	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@]2(C)CC(=O)NC2=O)cc1	587905671	DLWAZSBEIBZXGG-HXUWFJFHSA-N	353.805	3.053	30	1	FGEF	
CCOC(=O)[C@@]1([C@@H](C#N)c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387294	QDGJDNCAVXWGHQ-KKSFZXQISA-N	364.401	3.152	30	1	FGEF	
C=C1CC[C@@H](C(C)C)[C@H]2C=C(C(=O)OC)CCC=C(C(=O)O)[C@H](O)C[C@H]12	1911580722	FOHWARMRVFHGNY-JCHJZTRSSA-N	362.466	3.496	30	1	FGEF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(C#N)cc(Cl)c3[nH]1)C2	587246915	JYAUOFJISKIHAE-IBGZPJMESA-N	352.825	3.439	30	1	FGEF	
N#Cc1ccc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878846	WLWZHJDBUGGYKY-UHFFFAOYSA-N	371.223	3.388	30	1	FGEF	
CCOC12C[C@H]3C[C@@H](CC(NCc4ccc(/C=C/C(=O)NO)cc4)(C3)C1)C2	103130942	IIGFROMLWQXTPL-ALCIWMHXSA-N	370.493	3.423	30	1	FGEF	
C=CCNC(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@H](C)C3	66129474	YQTQQEXXRYJLLD-OAHLLOKOSA-N	363.461	3.464	30	1	FGEF	
C=C([C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12)[C@H]1O[C@@H]1C=C(C)COC(C)=O	2356498660	DRTBQJCHFNAJMN-DFVGNOOMSA-N	360.494	3.499	30	1	FGEF	
CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3cccc(O)c3)c2C)C1=O	95589078	FGZKJZDWIFFIET-VCHYOVAHSA-N	366.417	3.150	30	1	FGEF	
COc1cc(-c2ccncc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1	95590213	ULSWBNKDTMSHNY-ZDUSSCGKSA-N	359.433	3.175	30	1	FGEF	
CC(C)(C)c1ccc(CCCn2cccc(/C=C/C(=O)NO)c2=O)cc1	299850673	CPXIHKRVRMEQTD-JLHYYAGUSA-N	354.450	3.297	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)N2CCOCC2)cc1	587906122	RKAPEHJPUJVPCO-UHFFFAOYSA-N	369.848	3.150	30	1	FGEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cnccn2)no1)NO	28701804	FQISSGQJHGCPIL-CQSZACIVSA-N	359.430	3.256	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)c1ccoc1)CC(C)=CCC[C@@]1(C)O[C@H]21	2356297567	WHPSRZJBRNMPGG-QRXRQMIZSA-N	358.390	3.191	30	1	FGEF	
C[C@H](CO)CCC[C@H](C)C1=CC[C@](C)(O)[C@H]1CC1=C(O)[C@@H](O)CCC1=O	2356493348	PCLCDPVEEFVAAQ-JAFFKRQRSA-N	366.498	3.045	30	1	FGEF	
CC=C[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)N[C@H]([C@H](C)O)C1=O	2356512075	MOMBVLIMWZDBMW-YACABISMSA-N	373.493	3.068	30	1	FGEF	
COC[C@H](C)N/C(=N\O)c1cccnc1Oc1ccc(C)c2c1CCC2	72183908	SRTNBHOLDVPDPW-AWEZNQCLSA-N	355.438	3.431	30	1	FGEF	
COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCOCC1	40934379	WDAHOVVHQOJONN-BQYQJAHWSA-N	353.418	3.129	30	1	FGEF	
CC(/C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O)=C/[C@H](C)[C@H](C)O	238787641	SSYPDPRDJOVODP-CMNXXWIGSA-N	369.417	3.155	30	1	FGEF	
O=C1C(C(=NCc2cccnc2)NCc2cccnc2)=C(O)c2ccccc21	4075156	ZFEMWQDLJWAQFC-UHFFFAOYSA-N	370.412	3.331	30	1	FGEF	
COc1cc(OC)c(/C=C/C(=O)c2c(OC)cc(N)cc2OC)c(OC)c1	29055402	HVPCSIAJNOSJKS-VOTSOKGWSA-N	373.405	3.208	30	1	FGEF	
CO[C@]1(C(C)(C)O)C=C2C(=O)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1	2356614726	FZVXNSNYWGRFJL-GTSALCJOSA-N	364.482	3.349	30	1	FGEF	
COC(=O)C1=CCC[C@](C)(O)[C@H](O)C=C(C(C)C)CC[C@]2(C)O[C@H]2CC1	2356793706	HLVUVTAOFLKLBL-ZFMNYDKASA-N	366.498	3.292	30	1	FGEF	
CCCCCCC/C=C/C(=O)Nc1cccc(S(=O)(=O)CCO)c1	43427152	JNZLSHFEFLCOIE-XYOKQWHBSA-N	353.484	3.308	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cnc(Br)c(N)c1N	587910850	VUTWGAIKASDESV-UHFFFAOYSA-N	352.619	3.070	30	1	FGEF	
CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587880867	FCPVOFIPSWOBFP-UHFFFAOYSA-N	362.260	3.328	30	1	FGEF	
C=CC[C@@](C)(N)c1nc2c(Br)cnc(Br)c2[nH]1	587258113	YRJLFPCNWDDHQE-LLVKDONJSA-N	360.053	3.233	30	1	FGEF	
CCCCCCOc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@@]1(C)OC2=O	169686853	XPPOWUBLDKJORC-HXUWFJFHSA-N	358.390	3.206	30	1	FGEF	
O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C\c1ccccc1[N+](=O)[O-]	103219930	HMSYJUNYCJVVOW-ZROIWOOFSA-N	370.346	3.395	30	1	FGEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2[C@H]1OC(=O)C(C)=CC	2356403992	ZQBFSKCNVUUQPQ-UKSSEWCLSA-N	350.455	3.473	30	1	FGEF	
COCCNCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1	64512098	KKTXBHJKYUPNJF-UHFFFAOYSA-N	364.371	3.203	30	1	FGEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(Br)cc1	2356726115	XLLIDDMPQSGISR-XEZPLFJOSA-N	363.255	3.341	30	1	FGEF	
CC(C)Cc1ccc([C@H](C)C(=O)N2CCC[C@@H]2C(=O)NCCS)cc1	28641362	SMONAHUGIOHNAH-MAUKXSAKSA-N	362.539	3.026	30	1	FGEF	
C=C1CC/C=C(\C(=O)O)C[C@@H](OC(C)=O)CC(C)(C)C[C@@H]1OC(C)=O	238741284	SGONAANSTCICRU-GKQNIKTISA-N	352.427	3.407	30	1	FGEF	
CC(C)OC(=O)C1(c2nc3cc(Cl)nc(C#N)c3[nH]2)CC(F)(F)C1	587129992	BSMQPCFEPGTAOV-UHFFFAOYSA-N	354.744	3.101	30	1	FGEF	
CC1=CC(=O)[C@@]2(CO1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587354518	AVDLQKQMOUXIPA-AZUAARDMSA-N	354.333	3.132	30	1	FGEF	
Cc1cc(O)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878363	ZIZYULHGCDHSKS-UHFFFAOYSA-N	363.244	3.300	30	1	FGEF	
c1ccc(C/N=C2/NCc3cccnc3N2Cc2ccc3c(c2)OCO3)cc1	1772619385	GBEPYVBFRPJLAY-UHFFFAOYSA-N	372.428	3.476	30	1	FGEF	
CCOc1ccc(C#Cc2ccc(C[C@@H](COC)NC(C)=O)cc2)cc1	169706473	VBUFNGHUOLHLND-NRFANRHFSA-N	351.446	3.179	30	1	FGEF	
C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@](O)(CO)CC(C)=C[C@H](C)C1	2356565031	MRDSIEAKMVLPRW-BQSVUJTJSA-N	364.482	3.116	30	1	FGEF	
C=C([C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@@H]12)[C@H]1O[C@@H]1/C=C(\C)COC(C)=O	238745309	DRTBQJCHFNAJMN-CMUXDGNRSA-N	360.494	3.499	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2n[nH]cc2cc1O	587885764	SQPSJTHCQOMELT-UHFFFAOYSA-N	374.227	3.286	30	1	FGEF	
C[C@H](OC(=O)Cc1cc2c(s1)CCC2)C(=O)Nc1ccc(C#N)cc1	1772638022	BHOQDPKEZKSKBB-LBPRGKRZSA-N	354.431	3.221	30	1	FGEF	
Cn1c(CO[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2F)nc2ccccc21	2356317888	YIQQPTUARDAXDI-FXAWDEMLSA-N	364.424	3.184	30	1	FGEF	
C=CCn1c(O)c(/N=N/C(=O)CNC(=O)c2ccco2)c2ccccc21	101531095	CHLAHSLRDMXPQR-QZQOTICOSA-N	352.350	3.166	30	1	FGEF	
C[C@H]1CCC(/C=N/c2ccc3ccccc3c2)=C2NC=C(C(=O)O)C(=O)N21	101181362	PPRYZHCXMSVVCO-YSRRJJCPSA-N	361.401	3.336	30	1	FGEF	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(-n2cccc2)cc1	103224110	UJFHOHJDHAXXHM-CAPFRKAQSA-N	353.447	3.488	30	1	FGEF	
CCC(=O)C1=C(OC(C)=O)[C@@H]2Cc3c(n(C)c4ccccc34)[C@H](C1)N2C	31829786	CHQJLOOUPOTVOL-ROUUACIJSA-N	352.434	3.276	30	1	FGEF	
COC(=O)c1cc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc2cc1OC	587190444	JGSJJCBUVZORMV-LLVKDONJSA-N	351.362	3.370	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1N1C[C@H](C(=O)O)CC1=O	587902655	KGZJJHKVXUKYHC-OAHLLOKOSA-N	369.804	3.186	30	1	FGEF	
COC(=O)C[C@](C)(N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1	587905682	DSSVACKCLHKGCZ-FQEVSTJZSA-N	357.837	3.485	30	1	FGEF	
O=C[C@@]1(c2cccc(O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587607428	IGWICXQIVRFFML-NQIIRXRSSA-N	362.337	3.154	30	1	FGEF	
N#Cc1cc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)ccc1O	587189164	ZRBAXFWFHFRBQP-UHFFFAOYSA-N	358.151	3.268	30	1	FGEF	
Cc1cncc(C(=O)NC23C[C@H]4C[C@@H](CC(C#Cc5cccnc5)(C4)C2)C3)n1	205010661	LHOOHRUEDKJGBG-NAMINWQUSA-N	372.472	3.301	30	1	FGEF	
C=CC[C@]1([C@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O	2356426067	OLGNRSNISGEFFF-BVIFKLCGSA-N	360.450	3.480	30	1	FGEF	
CC=C(C)C(=O)O[C@@H]1[C@H](C(C)(C)O)CC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]12	2356625597	RWOFDISHDBCLMX-BXXLAGKGSA-N	352.471	3.141	30	1	FGEF	
N#C[C@@H]1CCC(NC(=O)CCc2ccc3cc(O)ccc3c2)=C(C(=O)O)C1	49035706	YAUGLHVHEFRRBY-CQSZACIVSA-N	364.401	3.257	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)N1CCCC1	40918972	UBWOLSOIGQRDDV-PKNBQFBNSA-N	371.458	3.376	30	1	FGEF	
N#Cc1cccc([C@H](c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)c1	95555003	BODHDTKMCNGJSG-OAQYLSRUSA-N	354.413	3.228	30	1	FGEF	
CCOc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888925	DMMOMPPRFLXGAO-UHFFFAOYSA-N	363.244	3.498	30	1	FGEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc(OCCCO)c1	200829338	QBWBFLTZGOYETD-UHFFFAOYSA-N	362.385	3.475	30	1	FGEF	
CC[C@@H]1Oc2ccc(Cl)cc2N([C@H](C)/C(O)=N/CCCOC)C1=O	4686881	KPKNGSJASUFZBD-RISCZKNCSA-N	354.834	3.226	30	1	FGEF	
N#Cc1c(C(F)(F)F)cc(N=c2cncc[nH]2)n2c1nc1ccccc12	1857580162	IWIVWTVMDOEDAM-UHFFFAOYSA-N	354.295	3.333	30	1	FGEF	
COCCN(/C(=N\O)c1cccnc1Oc1ccc(OC)cc1)C(C)C	72182446	WHPYZUIFGWKRLM-UZYVYHOESA-N	359.426	3.375	30	1	FGEF	
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(-c2ccncc2)ccc1O	299854114	ULQGWBPPMOMZGR-CYBMUJFWSA-N	359.433	3.126	30	1	FGEF	
O=C1C=CC2(C=C1)OC(=O)C(c1ccc(C(=O)O)cc1)=C2c1ccccc1	299823631	RMNOSNBLKAPNOZ-UHFFFAOYSA-N	358.349	3.286	30	1	FGEF	
COc1cc2c3c(c1)O[C@@]1(CCCc4c1sc(N)c4C#N)[C@@H](C2)C3=O	587454507	XVRNZFGFUQHNNF-DJJJIMSYSA-N	352.415	3.190	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccc(O)cc2)N1	587830565	DDQRENWQEHUTIQ-QGHHPUGFSA-N	364.214	3.271	30	1	FGEF	
N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)C2CCSCC2)n1	1772573805	MCTSXCSZMIIZOY-UHFFFAOYSA-N	372.425	3.118	30	1	FGEF	
O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cc([N+](=O)[O-])ccn2)(C2CC2)N1	5933638	IUMRWWXZUDQGOC-GOSISDBHSA-N	368.780	3.435	30	1	FGEF	
COC1=C(c2ccc(OC)cc2)C(=O)C=C(c2ccc(OC)cc2)C1=O	1857595816	ZDZJKLAKFKESOU-UHFFFAOYSA-N	350.370	3.297	30	1	FGEF	
C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@@]2(O)[C@H](OC)C1	2356542426	QUCQFLGBZXGZHJ-GYLNFWRQSA-N	374.433	3.118	30	1	FGEF	
CC(=O)O[C@]1(C)C=C2C(=O)C(C)=C[C@]2(O)C(=O)[C@H](C)C[C@H]2[C@H](CC1)C2(C)C	2356706213	XSYOQHXPCXHECP-KOSVYMGZSA-N	374.477	3.156	30	1	FGEF	
C=CCOC(=O)C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587803506	WUXJTXBHNNMIRQ-QLJPJBMISA-N	356.235	3.457	30	1	FGEF	
COc1cc2c3c(c1)O[C@@](C)([C@H](C#N)c1nc4ccccc4[nH]1)[C@@H](C2)C3=O	587437170	FDEQCBNRMFBGAL-PXIJXODZSA-N	359.385	3.385	30	1	FGEF	
N#Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587893829	GFNMVGOCIGJTJP-UHFFFAOYSA-N	362.191	3.110	30	1	FGEF	
C=CC[C@]12C[C@@]3(OCOC3=CC1=O)[C@H](C)[C@@H]2c1cc(OC)c2c(c1)OCO2	5763990	VMBFNOIPGQFDTB-XFHMVGKKSA-N	370.401	3.320	30	1	FGEF	
Cc1ccc2cc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)nc2c1	12480957	URQVSQPDQUGTRW-UHFFFAOYSA-N	362.458	3.439	30	3	FGEF	
CNC(=O)/C(=N\OC)c1ccccc1COc1cccc(OC(C)C)c1	103194063	BHAZIWLMGWVPDC-QOCHGBHMSA-N	356.422	3.149	30	1	FGEF	
C=CC[C@]1([C@H](C)[C@H](O)Cc2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O	2356495729	CHICGHALZFQFLW-UVLLPENVSA-N	374.477	3.350	30	1	FGEF	
C[C@@H](C[C@@H](C)O)c1c(O)ccc(C(=O)C=Cc2ccc(O)cc2O)c1O	2356570800	WIBDCAWHCQGGBZ-NWDGAFQWSA-N	358.390	3.280	30	1	FGEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1cccc(-c2ccccc2)c1	35270762	NFOKDQFOZKHORJ-OAQYLSRUSA-N	374.440	3.334	30	1	FGEF	
O=C1C=C(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21	71280989	BVWHCNUPYXHRLM-UHFFFAOYSA-N	352.821	3.425	30	1	FGEF	
O=C(NC1(C(=O)NO)CCCCC1)c1ccc(C#Cc2ccccc2)cc1	96909803	MLJGNYSSXMCOHV-UHFFFAOYSA-N	362.429	3.025	30	1	FGEF	
C[n+]1c(C#CCOc2ccccc2)cccc1C#CCOc1ccccc1	95582176	MODPDTZULMQXKP-UHFFFAOYSA-N	354.429	3.372	30	1	FGEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2-c2ccc(C)cc2)[C@@H]1C#N	95871715	IEFJNMCWRRYQFG-PWRODBHTSA-N	363.461	3.434	30	1	FGEF	
C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(\C)C[C@H](OC(=O)/C=C(\C)CC)[C@H]12	257445839	ILNNCSSDKBHGFO-YLCKEYPUSA-N	374.433	3.494	30	1	FGEF	
COc1cccc2c3c(cnc12)CCN[C@]31C=C(Cl)C(=O)C=C1Cl	963032139	HFWFZQXUDMLFQS-SFHVURJKSA-N	361.228	3.413	30	1	FGEF	
Cc1ccccc1N/C(S)=C1\C(=O)c2sccc2N(C)S1(=O)=O	5813330	XWKWCFJXNMOMLV-PFONDFGASA-N	366.489	3.230	30	3	FGEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(=O)O	59789356	VUDYWBBYQWVFAG-GYCODHOPSA-N	374.477	3.149	30	1	FGEF	endogenous,in-man
O=C(O)C[C@@H]1S/C(=N\N=C\c2ccc(F)cc2)N(c2ccccc2)C1=O	29038240	TWRNRSKIISHTFB-CTFZSEFBSA-N	371.393	3.139	30	1	FGEF	
C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(=N)[nH]2)cc1	1857534310	FEJHYRBVVQJOGE-UHFFFAOYSA-N	355.397	3.247	30	1	FGEF	
CC(C)(O)CNC(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1	584630296	XHALTDRIEXWKHZ-UHFFFAOYSA-N	361.401	3.399	30	1	FGEF	
CC1(C)CCC[C@]2(C)C3=C(CC[C@H]12)C[C@]1(O)C(=O)C(CO)=CC(=O)[C@@H]1C3	2356608884	WGXULZLINXZVON-PZKPASOESA-N	358.478	3.121	30	1	FGEF	
CCCCc1ccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1	38153684	OCXPTYNUTXSHBT-MIIVRJSTSA-N	368.437	3.455	30	1	FGEF	
N#Cc1ccc([C@H](c2cccnc2)N2CCN(c3nccs3)CC2)cc1	72102161	VWFCONXDIHVJOK-LJQANCHMSA-N	361.474	3.321	30	1	FGEF	
O=C(O)C[C@H]1[C@@H]2C[C@H]3C(=O)C=C(c4ccc5c(c4)OCO5)[C@@H]4C=C[C@H]1[C@H]2[C@@H]43	238744381	XUGZSQAHEIOBCL-GIHFCIHZSA-N	364.397	3.157	30	1	FGEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C)c1cc(C#N)c(S)nc1C	963611168	QEOUWZZBQMYLPJ-YBTHPKLGSA-N	369.490	3.365	30	1	FGEF	
O=C1Nc2ccc(Cl)cc2[C@](C#Cc2cc([N+](=O)[O-])ccn2)(C2CC2)N1	5933642	IUMRWWXZUDQGOC-SFHVURJKSA-N	368.780	3.435	30	1	FGEF	
CC(=O)Nc1sc(NNC=C2C=CC(=O)C=C2)nc1-c1cccs1	13122586	YKPFSMKHLPVLBR-UHFFFAOYSA-N	358.448	3.326	30	3	FGEF	
CC1=NC(c2ccccc2)=C(C(=O)O)[C@H](C#Cc2ccccc2)[C@H]1C(=O)O	169717523	MILQXVOBEGFXFH-MSOLQXFVSA-N	359.381	3.326	30	1	FGEF	
C=CC[C@@H]1OC(=O)[C@](C)([C@@H]2C[C@H](CCc3ccccc3)OC(C)(C)O2)[C@H]1O	2356662303	KNVDJDOAMHEZMG-ZLGIVVLRSA-N	374.477	3.398	30	1	FGEF	
C=C1C(=O)C[C@H]2C[C@@H]3O[C@]3(C)CC[C@@H]3O[C@H]3C[C@@H](OC(C)=O)[C@H]1C2(C)C	2356709332	ZFGJYTJLCVMBNP-CGDPSICRSA-N	362.466	3.205	30	1	FGEF	
CO[C@H]1C2=C(C(=O)[C@@H](C)[C@@H]2c2ccoc2)[C@@]23CCC=C(C)[C@@H]2[C@@H]1OC3=O	36416893	BCTZJXALSWLTGA-KSRYCJGFSA-N	354.402	3.175	30	1	FGEF	
COc1ccc2nc(COc3ccc(C[C@@H](S)C(=O)O)cc3)n(C)c2c1	215544144	LHOKNZIAHNCXDL-QGZVFWFLSA-N	372.446	3.086	30	1	FGEF	
CC(C)C[C@H](NC(=O)c1ccc(Cc2ccccc2)cc1)C(=O)NCC#N	82065317	GAHPYZHCUWISFR-FQEVSTJZSA-N	363.461	3.062	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc(C2CC(=O)NC(=O)C2)c1	587905012	GVMWQOMEYUQCLB-UHFFFAOYSA-N	353.805	3.269	30	1	FGEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587387293	QDGJDNCAVXWGHQ-IIBYNOLFSA-N	364.401	3.152	30	1	FGEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1)C(=O)O	13737334	KMDATCKYERUNCW-IPELMVKDSA-N	371.502	3.366	30	1	FGEF	
COc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)cc2c1	6069538	LVLCODJACGOBHT-DMZKTXOQSA-N	373.412	3.307	30	1	FGEF	
O=C(N[C@H](Cc1ccccc1)C(=O)NO)c1ccc(-c2ccccc2)cc1	27728871	ISEJBTOGHVVSRR-HXUWFJFHSA-N	360.413	3.200	30	1	FGEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@]3(C)C[C@@H]12	2356546453	LLIQAQNZCRSYEJ-GLDUVZCJSA-N	360.450	3.089	30	1	FGEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@](C)(CC(=O)O)[C@H]1CCC(C)=CC(=O)O	2356720520	CAKFMYXVLXBGIL-DYRJBXKTSA-N	350.411	3.032	30	1	FGEF	
N#CC1(n2cc([C@@H](NC(=O)c3ccc(F)cc3)C3CCCCC3)nn2)CC1	72316563	JCIBLBHEXPGMFX-SFHVURJKSA-N	367.428	3.481	30	1	FGEF	
C=CC[C@]12C[C@@H](OC)C(=O)C=C1O[C@@H](OCc1ccc3c(c1)OCO3)[C@H]2C	238755396	NFNHWTGOFDUITA-SRXWUYEGSA-N	372.417	3.359	30	1	FGEF	
COc1ccc([C@@H]2/C(=C\c3ccc(O)c(O)c3)C(=O)c3cccn32)cc1O	653718380	YSSULCVGNRKDCX-CBHXRGPZSA-N	363.369	3.483	30	1	FGEF	
COc1cc(O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878817	VGNKYRMWZJHCCJ-UHFFFAOYSA-N	364.228	3.418	30	1	FGEF	
CCOC(=O)[C@H](CCC#N)[C@]1(C)NCCc2c(OC)ccc(Cl)c21	963270303	OKAOEEPFFJSDAX-UGSOOPFHSA-N	350.846	3.193	30	1	FGEF	
Cc1ccc(-n2cc([C@H]3CC4=C(O3)c3ccccc3C(=O)C4=O)nn2)cc1	1857773311	NXEIPEHDXNRDEE-GOSISDBHSA-N	357.369	3.214	30	1	FGEF	
CC(C)n1ccnc1/C=C1\CN(C)C/C(=C\c2nccn2C(C)C)C1=O	103248387	JZUNESKKLZHBSV-OTYYAQKOSA-N	353.470	3.223	30	1	FGEF	
COc1ccc(O)cc1/C=C/C(=O)CC(=O)/C=C/c1cc(O)ccc1OC	139723801	PSYRZINUSXCTMZ-GGWOSOGESA-N	368.385	3.370	30	1	FGEF	
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CC2)[C@H](CO)N3)cc1	95877446	LTMVENWBOCCKSB-BVYCBKJFSA-N	373.456	3.311	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C(=O)O)cc(=O)c2c1	587908558	AUBOCVMDQVSIKT-UHFFFAOYSA-N	353.761	3.288	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1c(F)ccc(C#N)c1N(C)C)[C@@H](C2)C3=O	587424532	OYNFPAFXOHFPAA-RNODOKPDSA-N	352.365	3.261	30	1	FGEF	
COc1cc2c3c(c1)O[C@]1(CC(C)(C)CC(=O)/C1=C/N(C)C)[C@@H](C2)C3=O	587427162	CDTBMAUCTFQKJT-KBYUHYOFSA-N	355.434	3.016	30	1	FGEF	
CCO/C(O)=C/C(C)=N/N=C1/c2ccccc2-n2c1nc1ccccc1c2=O	1772632920	SLJAPBCGCSXSME-TVHSXGBASA-N	374.400	3.348	30	1	FGEF	
Cc1cc(/C=C2\S/C(=N\CCO)N(C)C2=O)c(C)n1Cc1ccccc1	73139971	CFBBFQPKYTUYMK-RTPYTOBHSA-N	369.490	3.048	30	1	FGEF	
Cc1ccc(Cc2n[nH]c(=O)n2C)c(F)c1Oc1cc(Cl)cc(C#N)c1	40875963	USSLQUIVSMCVBT-UHFFFAOYSA-N	372.787	3.464	30	1	FGEF	
Cc1cncn1CCCN/C(=N\C#N)Nc1ccc(Cl)c(Cl)c1	43200975	FDKNRLYSKSZJND-UHFFFAOYSA-N	351.241	3.427	30	1	FGEF	
COc1cc(C)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887710	ZINIHDHOYCYFEM-UHFFFAOYSA-N	363.244	3.416	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cccc([C@H]2CC(=O)NC(=O)N2)c1	587904882	BLXFHTVRPGXJRO-MRXNPFEDSA-N	354.793	3.019	30	1	FGEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(=O)/C2=C/N(C)C)N1	587743522	WUQPSCCJQSICNH-APTBTBEPSA-N	367.262	3.126	30	1	FGEF	
CCC(=O)NC[C@H](C)c1ccc(C#Cc2cnc(OC3CCC3)nc2)cc1	113413820	KRFKEFQOTAPCSF-INIZCTEOSA-N	363.461	3.437	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)Cc2occ(C)c2C[C@@H]2[C@@](C)(O)C=CC(=O)[C@@]21C	2356793364	KKMZDNFSQNJZNI-PSWRPDDJSA-N	372.461	3.467	30	1	FGEF	
CCN(CC)c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1	82067005	DFZANJKCBFZHLO-ZDUSSCGKSA-N	356.430	3.233	30	1	FGEF	
Cc1onc(-c2ccc(F)cc2)c1C(=O)/N=C(\N)NCc1ccccc1	95572739	NJEXHRUCZHWPTA-UHFFFAOYSA-N	352.369	3.034	30	1	FGEF	
C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OC(C)(C)C)ncn1-2	98081891	KNZNHUNBVIKNJP-INIZCTEOSA-N	363.417	3.100	30	1	FGEF	
CCOC(=O)c1cc2c(n1CC)C(=O)C(Oc1ccccc1C)=CC2=O	299823960	CKTUXSRWQPNFGY-UHFFFAOYSA-N	353.374	3.335	30	1	FGEF	
COCCN[C@@H](C(=O)O)c1ccccc1C#Cc1cc(Cl)ccc1OC	587901665	MJSPCXYGWFOJIV-LJQANCHMSA-N	373.836	3.110	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)c(Br)c1F	587915065	IPNFWXJIEPSPJM-UHFFFAOYSA-N	355.594	3.458	30	1	FGEF	
COc1cc(/C=C/C(=O)c2nc(O)c3ccccc3n2)cc(OC)c1OC	1857590791	JSAVFUFZRSEUQM-CMDGGOBGSA-N	366.373	3.257	30	1	FGEF	
C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C	2356734022	LXIDLKZYDJVPIV-RHZWSATBSA-N	370.401	3.486	30	1	FGEF	
C[C@@H]1CCCN1CCCOc1ccc(-c2cc(C#N)c(=O)n(C)c2)cc1	73196435	YVQMMXCFGLNEDU-MRXNPFEDSA-N	351.450	3.177	30	1	FGEF	
CSc1ccc(Br)c2ccc(CC3=NO[S@@](=O)N3)cc12	40454290	AIVKPZWBUGJXPV-FQEVSTJZSA-N	371.281	3.379	30	1	FGEF	
C=CCCCCC[C@@H](O)[C@@H](OC(C)=O)[C@H](C#CC#CCCC)OC(C)=O	238754364	SIDIOVOTCJLDKL-QHAWAJNXSA-N	362.466	3.154	30	1	FGEF	
CCCCN(CC)Cc1c(CCC)nc2cc(/C=C/C(=O)NO)ccn12	142595220	XORDWCILPWAASD-MDZDMXLPSA-N	358.486	3.427	30	1	FGEF	
CNCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897613	MHEHEEPJMNDORR-UHFFFAOYSA-N	367.301	3.485	30	1	FGEF	
CCc1[nH]c(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880180	GOVXHOQQRXXURR-UHFFFAOYSA-N	360.244	3.466	30	1	FGEF	
Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C=O	587877294	CPGOPIRZYNPTDG-UHFFFAOYSA-N	361.228	3.099	30	1	FGEF	
COc1ccc(Cl)c2c1CCN[C@@H]2[C@@H](C=O)c1cnc2ccccc2n1	963257559	KQVRBVRUITWYNP-RNODOKPDSA-N	367.836	3.461	30	1	FGEF	
Cc1cccc(-c2ccc(-c3ccc(F)cc3)n2CC(=O)N=C(N)N)c1	29039935	APKRLOHIVVYGRV-UHFFFAOYSA-N	350.397	3.070	30	1	FGEF	
COc1ccc(/N=C2/SCC(c3ccc(C)cc3)=NN2CCO)cc1	20224500	RQPBYKZNFKWZQS-FMQUCBEESA-N	355.463	3.437	30	1	FGEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1	2356671890	OVOAWDOEFJNCGI-OAQYLSRUSA-N	353.418	3.204	30	1	FGEF	
N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CC1	95871777	QGHPJWJSHFMXIA-AQNXPRMDSA-N	350.393	3.082	30	1	FGEF	
C#CCNC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2	653804909	KQDHWFGIJZPXLC-CNNODRBYSA-N	355.478	3.059	30	1	FGEF	
C#CCOc1ccc(OC)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587437860	ARTMGSMTDOKPND-IERDGZPVSA-N	350.370	3.205	30	1	FGEF	
C[C@@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)NO	29473017	LJHKFEGLNOQRNE-SNVBAGLBSA-N	359.769	3.348	30	1	FGEF	
Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-n4cccn4)n3)ccnc21	40865872	XEQFXBXYLSPWAL-UHFFFAOYSA-N	367.416	3.327	30	1	FGEF	
CC(C)CCn1ccc(-c2ccc(N3CCOCC3)cc2)c(C#N)c1=O	84668373	WWYDDROIYKELRJ-UHFFFAOYSA-N	351.450	3.270	30	1	FGEF	
CC(C)C[C@H](NC(=O)OCc1ccc2ccccc2c1)C(=O)NCC#N	82065109	HTLQGFATMNXWOX-SFHVURJKSA-N	353.422	3.120	30	1	FGEF	
N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CC1	95866794	QGHPJWJSHFMXIA-HSALFYBXSA-N	350.393	3.082	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2ccnc2c1	587891150	PUKHBWXGDUBBBL-UHFFFAOYSA-N	358.228	3.352	30	1	FGEF	
COc1cc2c3c(c1)O[C@H](c1ccc(N(C)C)c(C#N)c1F)[C@@H](C2)C3=O	587428413	YZGOBCAZRIZXOB-RNODOKPDSA-N	352.365	3.261	30	1	FGEF	
NCc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893771	CKYFHDDSYXPQMH-UHFFFAOYSA-N	365.235	3.302	30	1	FGEF	
N#Cc1cccc2c1[C@@]1(CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21	962971189	SRUXNXQKNZIHBG-IFXJQAMLSA-N	374.774	3.279	30	1	FGEF	
N#C[C@]1(c2cccc(Cl)c2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21	962903432	XGCIXGDCAAAMAG-YOEHRIQHSA-N	365.191	3.499	30	1	FGEF	
C=CCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1	29040207	FJXMECHSMZCEED-UHFFFAOYSA-N	374.444	3.187	30	1	FGEF	
CCOC1=CC(=O)/C(=C2\ONC(C(F)(F)F)=C2c2cscn2)C=C1	104018920	HZSKYCCQWFMPAQ-LCYFTJDESA-N	356.325	3.265	30	3	FGEF	
C=C1C(=O)C[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3	2356620533	WAMOPMAJDMPPBW-QBGRRASTSA-N	356.418	3.218	30	1	FGEF	
COC(=O)c1cccc(CN2C(=O)[C@H](C)Sc3ccc(C#N)cc32)c1	61908662	WGLWFXUJMGBZBQ-LBPRGKRZSA-N	352.415	3.372	30	3	FGEF	
CC1(C)Cc2cccc(Oc3ccc(/C(=N/O)n4ccnc4)cn3)c2O1	72183191	KAPSHJBRLXJVNM-PYCFMQQDSA-N	350.378	3.468	30	1	FGEF	
CCN(CC)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12	136843205	DGPBPDQEGZUDAD-ZHACJKMWSA-N	364.449	3.362	30	1	FGEF	
Cc1cc(O)c2c(c1)C(=O)C=C(c1c(C)cc(O)c3c1C(=O)C=CC3=O)C2=O	43587421	LZAXNDGRDVWTFX-UHFFFAOYSA-N	374.348	3.112	30	1	FGEF	endogenous,in-man
CC[C@H](C)/C=C(C)/C=C\C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1	238781238	AYCHHMYWQIVWMV-CXMOCCBISA-N	360.450	3.257	30	1	FGEF	
C=CCc1cccc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c12	586920625	ODTFVMDHRWNFIN-UHFFFAOYSA-N	357.391	3.174	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(F)(F)F)nc1CC(=O)O	587912373	GGJXBYGZRZVEQZ-UHFFFAOYSA-N	372.730	3.134	30	1	FGEF	
CCNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC)c1	587918599	YTIAVNIYJWIPGT-UHFFFAOYSA-N	363.866	3.355	30	1	FGEF	
CC(C)C[C@H](CCS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	29570197	ZJBBYYQARRSLGN-GUYCJALGSA-N	362.495	3.262	30	1	FGEF	
Cc1c[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1cc4ccccc4n1C)C3=CC2=O	100956557	QJFWILOIKSTAKT-FPTDNZKUSA-N	357.413	3.309	30	1	FGEF	
C=CCO/C(O)=C1\C(C)=Nc2nc(O)nc(O)c2[C@H]1c1cccc(OC)c1	101742655	FAYKTLKWZXRDJZ-RAOBZKRQSA-N	369.377	3.107	30	1	FGEF	
CCOC(=O)C(=O)/C(=N\Nc1ccccc1)C(=O)c1ccc(Cl)cc1	38459252	LXURWSJMMGFUPI-QNGOZBTKSA-N	358.781	3.123	30	1	FGEF	
C=CCN(C)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12	40901158	QUKQYNSOWIXXCA-UHFFFAOYSA-N	367.453	3.356	30	1	FGEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCc1ccccc1	82051907	FHCDOJPOXHZPCO-HBDZGWBTSA-N	355.478	3.303	30	1	FGEF	
O=C(O)[C@H]1CCCN(CCN/N=C/c2ccccc2-c2cccc(F)c2)C1	95597876	RTZKCMJUGJVILT-MAKCPWPFSA-N	369.440	3.213	30	1	FGEF	
N#Cc1cc(Br)c2[nH]c(-c3cc(N)cc(C(=O)O)c3)nc2c1	587249674	RAVULSKLRAFJMG-UHFFFAOYSA-N	357.167	3.144	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccccc1-c1nnc(S)n1N	587918778	IQSWRTVQCXZYPX-UHFFFAOYSA-N	356.838	3.009	30	1	FGEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(=O)/C2=C/N(C)C)N1	587739443	GWQJSLNRPAXICS-KTGZFIFYSA-N	367.262	3.126	30	1	FGEF	
N#CCC[P+](CCC#N)(CCC#N)CCN1C(=O)c2ccccc2C1=O	5411971	SUOHRAJHOSSZGG-UHFFFAOYSA-N	367.369	3.041	30	1	FGEF	
O=C1C[C@H](c2ccc(Cl)cc2)N2CCNC2=C1C(=O)Nc1ccccc1	642872	XBYBEPHKLYLOKK-MRXNPFEDSA-N	367.836	3.109	30	3	FGEF	aggregator
CC(C)(C)c1nc(OCC(=O)O)c(C#N)c(SCc2ccccc2)n1	26734895	INLIIXFSBXQWDT-UHFFFAOYSA-N	357.435	3.401	30	1	FGEF	
C=C(C)COCn1c(CC2=CC=C[C@H]3C=CC=C[C@@H]23)c(CC)c(=O)[nH]c1=O	27639380	JQLOFIXWNXNGIM-VQIMIIECSA-N	366.461	3.046	30	1	FGEF	
CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)c2c(coc2C3=O)[C@H](O)[C@H]2O[C@@H]21	2356719867	JQHSHPAZNWYGEU-XWMPEPQXSA-N	368.429	3.260	30	1	FGEF	
CC[C@H]1C#CC[C@@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	85628489	SUKNUXFMQIGWTH-WBKMXMRLSA-N	374.477	3.456	30	1	FGEF	biogenic,in-vitro
N#C/C(=N\Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccsc1	3129489	ZTCZHDOIGYFXPV-XDHOZWIPSA-N	359.354	3.490	30	1	FGEF	
CC(=O)O[C@@H]1CC=C(C)C[C@H]2O[C@H]3[C@@H]4[C@H](C(=O)C=C(C)[C@@H]42)[C@@H](C)CO[C@@]31C	2356675814	GLBPZQWCAQTCDO-CMFVXKODSA-N	374.477	3.228	30	1	FGEF	
CCOc1cc(/C=N\Nc2nc(C)cc(-n3nc(C)cc3C)n2)ccc1O	64574046	OUTAJRRCRAZMSP-JAIQZWGSSA-N	366.425	3.138	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc2c(N)nn(C)c2nc1C1CC1	587903171	LSQADJCEPAIDSA-UHFFFAOYSA-N	352.825	3.490	30	1	FGEF	
N#Cc1ccc(OCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1	587189797	FKIUHZQSYQPGDS-UHFFFAOYSA-N	353.691	3.427	30	1	FGEF	
CC[C@H](C)C=C(C)C=CC(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O	2356343673	UHGQPXFZDZCXRO-GUYCJALGSA-N	355.434	3.363	30	1	FGEF	
CCOC(=S)SCc1c2c(n3c1CCC3)C(=O)C(C)=C(OC)C2=O	29392373	BSUGRPOWINDZBX-UHFFFAOYSA-N	365.476	3.288	30	1	FGEF	
CC(NC(=O)CCn1c(=O)sc2ccccc21)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356733395	RQKIJZQSBJWPJR-SGTLLEGYSA-N	370.474	3.088	30	1	FGEF	
COc1ccc(/C=C/C(=O)c2ccc(NC(=O)[C@@H](C)O[N+](=O)[O-])cc2)cc1	82155656	XWDXPNGAODJKCF-YQJFHSMKSA-N	370.361	3.127	30	1	FGEF	
Cc1csc([C@@](O)(Cc2nc3cccc(C#N)c3[nH]2)C(F)(F)F)n1	587095165	YPIAVEFHGQWOSR-AWEZNQCLSA-N	352.341	3.192	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])o1	587890466	ICJGRSMXGMWYQL-UHFFFAOYSA-N	353.161	3.205	30	1	FGEF	
NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897510	HEZRFYPUSQNWRS-UHFFFAOYSA-N	353.274	3.224	30	1	FGEF	
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc[n+]([O-])c2)cc1	1857559231	HRDHPGVTIBIETG-VAWYXSNFSA-N	366.380	3.061	30	1	FGEF	
COc1cc(OC)c(C(=O)/C=C/c2cc[nH]c2)c(O)c1Br	103224036	FENYPVLUEAUFMZ-ONEGZZNKSA-N	352.184	3.396	30	1	FGEF	
C=C1c2cc(O)c(C)c(O)c2O[C@@H](C(C)(C)O)C[C@H]1OC(=O)C(C)=CC	2356454894	ANDTZZMWLINDGL-HZPDHXFCSA-N	362.422	3.219	30	1	FGEF	
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCCN(C)C)cc1	72185944	IBMOZBDTNGXXSR-UHFFFAOYSA-N	360.483	3.191	30	1	FGEF	
CC(C)Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C	34986906	NRVVEWXGVQLRBA-CSKARUKUSA-N	372.513	3.341	30	1	FGEF	
Cc1ccc(-c2nc3cc(I)cnc3[nH]2)cc1C#N	587187963	LEFSFPSTASZFTE-UHFFFAOYSA-N	360.158	3.410	30	1	FGEF	
N#Cc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1	13862148	YZUFSHSPWATWSG-UHFFFAOYSA-N	369.376	3.458	30	1	FGEF	
CC1(C)O[C@H]2Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3[C@H]2[C@@H]1O	14721518	BIKNREOOENVYGF-ZLMOQVSZSA-N	352.386	3.260	30	1	FGEF	biogenic,in-vitro
Cc1ncsc1C(=O)N=c1[nH]n(Cc2ccc(C#N)cc2)c2ccccc12	1857541473	CEODWANYEXQXLI-UHFFFAOYSA-N	373.441	3.395	30	1	FGEF	
COc1ccc(CCN[C@H](C)COc2c(C)cc(C#N)cc2C)cc1O	66167046	MPLXWRUAZXNFQI-MRXNPFEDSA-N	354.450	3.489	30	1	FGEF	
O=C(CC[C@H](C(=O)O)c1ccccc1)N[C@@H](CS)Cc1ccccc1	27710533	SIZVEXJTFPPKEK-MSOLQXFVSA-N	357.475	3.292	30	1	FGEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2cccc(C)c2)[C@@H]1CO	95667117	PEHHSCGCAUSKJB-HKBOAZHASA-N	363.461	3.434	30	1	FGEF	
C=CC[C@@]1([C@@H](C)[C@H](O)Cc2ccc(OC)c(OC)c2)C[C@H](OC)C=CC1=O	238768188	CHICGHALZFQFLW-BREDGVMVSA-N	374.477	3.350	30	1	FGEF	
COc1ccc(-c2cccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c2)cc1	587936658	XSTBYQNUMHSJHR-UHFFFAOYSA-N	352.357	3.439	30	1	FGEF	
CC#CCOc1ccc([S@](=O)[C@H](CCCCCC)C(=O)NO)cc1	13585938	RBRFAUFMZOIMMS-MZNJEOGPSA-N	351.468	3.041	30	1	FGEF	
CCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N	205076121	QIRNLXPDZULZBN-UHFFFAOYSA-N	357.410	3.446	30	1	FGEF	
C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(=O)/C(=C\NCCO)C(=O)[C@]1(C)[C@H]23	1857587364	KXMSGRJOTFHUTA-SWOZMIEOSA-N	371.521	3.431	30	1	FGEF	
C[C@H](CO)CCC[C@H](C)C1=CC[C@](C)(O)[C@@H]1CC1=C(O)[C@@H](O)CCC1=O	2356493349	PCLCDPVEEFVAAQ-KACRBAMHSA-N	366.498	3.045	30	1	FGEF	
C=C1C(=O)[C@@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)[C@@H]5OCCN5[C@H]1O[C@H]3C[C@@H]24	2356576033	LEZMMRATPABCNQ-RNZKZUJLSA-N	355.478	3.121	30	1	FGEF	
CCCCCCCCC[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H]1CC=CC(=O)O1	38143561	ARBKACHHACEUTH-YRXWBPOGSA-N	356.503	3.252	30	1	FGEF	
N#Cc1nc(Cl)cc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c12	587076356	QYBGABQTRVJTGV-UHFFFAOYSA-N	356.176	3.384	30	1	FGEF	
COc1cc(O)c(CCC(C)(C)O)c(O)c1C(=O)C=Cc1ccc(O)cc1	2356523847	HGZMVLUPBGGJMI-UHFFFAOYSA-N	372.417	3.412	30	1	FGEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@H](C(=O)O)C[C@@H](OC(C)=O)C[C@]43C)(C2)[C@@H]1O	2356832448	JVBCRJSXTQSIBZ-WJCRAUMZSA-N	362.466	3.162	30	1	FGEF	
CCn1cnc2c(Nc3ccc(Cc4cccnc4)cc3)nc(C#N)nc21	36380496	KSJDJMCWGFKEHK-UHFFFAOYSA-N	355.405	3.447	30	1	FGEF	
O/N=C(\NCc1cccnc1)c1cccnc1OCc1ccccc1F	72183607	JDXLCBXULFRVCM-UHFFFAOYSA-N	352.369	3.120	30	1	FGEF	
O=C(CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O)NO	40939659	AWHBXSZTMBOQGO-GDNBJRDFSA-N	370.386	3.021	30	1	FGEF	
C/C(=N\NC(=N)N)c1ccc2[nH]c(C(=O)Nc3ccc4cc[nH]c4c3)cc2c1	95920525	STGJVWUQAFPAMH-KBKYJPHKSA-N	373.420	3.109	30	1	FGEF	in-vitro
C/C=C(/C)C(=O)O[C@]1(C2=CC(=O)c3c(O)ccc(O)c3C2=O)CCC1(C)C	238763637	QMEMWSQNYHQLNY-ANXBINHXSA-N	370.401	3.471	30	1	FGEF	
CCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CNC(C)(C)C	143936602	DONAKWIEUWRYOZ-MDZDMXLPSA-N	358.486	3.474	30	1	FGEF	
COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl	653841632	DSWXYOCCSDFQSQ-UHFFFAOYSA-N	355.177	3.373	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncnc1Cl	587880466	MXBDTMVPKQPJLY-UHFFFAOYSA-N	354.624	3.147	30	1	FGEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CO)c1F	587894188	UNJXJTTWHJVCAM-UHFFFAOYSA-N	366.219	3.335	30	1	FGEF	
CC1=CC(=O)C=C(C)C12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962705414	NNFFVWOHNOOIDB-HNNXBMFYSA-N	369.314	3.114	30	1	FGEF	
COCC(=O)Nc1cccc(-c2cc(-c3ccccc3O)nc(N)c2C#N)c1	13488164	DUKQANVDFSQRCF-UHFFFAOYSA-N	374.400	3.160	30	1	FGEF	
CCOC(=O)OC[C@H]1O[C@@H](C#CC(C)(C)C)C=C[C@@H]1OC(=O)OCC	7992124	SAXCNNFCPDKEKF-QLFBSQMISA-N	354.399	3.074	30	1	FGEF	
CO[C@@H]1C(=O)C2=C(C(=O)C=C(C(C)C)C2=O)[C@]2(C)CCCC(C)(C)[C@]12OC	2356554440	WXOIGAVZFIKUTG-BAGYTPMASA-N	374.477	3.217	30	1	FGEF	
O=C1C=C[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]([C@H]2O[C@H]2c2ccccc2)O1	2356642778	SXDWURVOACIILU-MNAPGUCWSA-N	362.381	3.233	30	1	FGEF	
C=C1CC[C@@H]2O[C@]2(C)CC[C@H](C(=CC[C@H]2OC2(C)C)CO)[C@H]1C(=O)OC	2356792483	JTIPDVOYPRPEKX-YXZMJPADSA-N	364.482	3.166	30	1	FGEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@H](C(=O)OC)C[C@@H](OC(C)=O)C[C@@]4(C)[C@@H]2CC[C@@H]1C3	40587710	WNMVKVJBOZDRSJ-RMHZEWJZSA-N	374.477	3.459	30	1	FGEF	
COc1cc(O)c(CCC(C)(C)O)c(O)c1C(=O)/C=C\c1ccc(O)cc1	95919427	HGZMVLUPBGGJMI-TWGQIWQCSA-N	372.417	3.412	30	1	FGEF	biogenic,in-vitro
C=CCC[C@H](CCCCC)OC(=O)/C=C/[C@@H](O)[C@H](O)C[C@H](O)CC=C	95568328	PBHMXJVEZSAGND-VCMOULBISA-N	354.487	3.050	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(N2CCOCC2)c1	587903883	SWUINKRGTQFAHQ-UHFFFAOYSA-N	355.821	3.398	30	1	FGEF	
N#Cc1cc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c2cc1C#N	586983944	LNSLJEGWNYCVNK-AWEZNQCLSA-N	366.222	3.311	30	1	FGEF	
C#CCN1CCC2(CC1)N[C@@H](C)Cc1cc(Br)c(F)cc12	587769333	OXGQRUHNCLILNN-LBPRGKRZSA-N	351.263	3.047	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C)CC2)c(N)c1	587902279	PJKALLMZWIEMNY-UHFFFAOYSA-N	355.869	3.082	30	1	FGEF	
COc1c(OC/C=C(\C)C[C@H](O)[C@@H]2OC2(C)C)ccc2ccc(=O)oc12	13481631	FZOMPLAKFHKKTO-RJDHNFQOSA-N	360.406	3.055	30	1	FGEF	
CCCCCCCCc1ccc(CC[C@H](N)CC(=O)[PH](O)(O)O)cc1	169718194	NOMBGCXWXBTHTO-SFHVURJKSA-N	371.458	3.238	30	1	FGEF	
N=C1OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccccc2)[C@@H]1C(N)=O	169724145	ACJRUOKNROMQLP-XFQXTVEOSA-N	360.413	3.280	30	1	FGEF	
CC(C)(Nc1ncc(C(=O)NO)cn1)c1ccc(C(F)(F)F)cc1F	166685620	PYPXUOKMBOKMBQ-UHFFFAOYSA-N	358.295	3.101	30	1	FGEF	
CCN(CC)CCC[C@@H](C)Nc1nc(-c2ccc(F)cc2)c(C#N)c(=O)[nH]1	3649654	IQSMFOQCBRIPRI-CQSZACIVSA-N	371.460	3.370	30	1	FGEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H]3O[C@@](C)([C@@H]3OC(=O)[C@H](C)CC)[C@]12C	2356374319	SRAJYCWZFVTAFV-DCOBRLJRSA-N	360.450	3.330	30	1	FGEF	
C=C(COC(C)=O)[C@@H]1Oc2cc(O)c(C(C)=O)cc2[C@@H]1OC(=O)C(C)=CC	2356680915	YQWQVUUCNNQEDF-OALUTQOASA-N	374.389	3.026	30	1	FGEF	
O=C1C(O)=C(C2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	73197264	FYIRMYWTGZKDNK-UHFFFAOYSA-N	364.740	3.450	30	1	FGEF	
C=C(CF)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1	218979856	LBGKSTCCHAQOEK-UHFFFAOYSA-N	368.368	3.266	30	1	FGEF	
Cc1ccc(/C(=N/O)NC[C@@H]2CCCO2)c(OCc2ccccc2F)n1	72184985	SYFMDKLOQHVHTC-HNNXBMFYSA-N	359.401	3.013	30	1	FGEF	
C=C(C)[C@H](O)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(OC)cc1)CC2=O	14819353	UGQWBAKSJIHTCR-DNVCBOLYSA-N	370.401	3.292	30	1	FGEF	biogenic
O=C(/C=C/c1cccc2ccccc12)N[C@H](Cc1ccccc1)C(=O)NO	95557244	MFCYHRPYRAMQJX-FBRRREGBSA-N	360.413	3.086	30	1	FGEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCS(=O)(=O)C2	963190369	NDYNHIFUDCWHBO-SFTDATJTSA-N	366.486	3.213	30	1	FGEF	
Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1cccc(F)c1	1857543604	RYKSUVJKTJAGTC-QGMBQPNBSA-N	361.402	3.371	30	1	FGEF	
Cc1ccc(COc2ccc(-c3ncc(C(=O)O)c(=N)[nH]3)cc2C#N)cc1	1857559613	KXCOPASQCNIPAA-UHFFFAOYSA-N	360.373	3.013	30	1	FGEF	
CCc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)c(C#N)cc2c1	4848958	QVUCBNBIHSOBEO-MRXNPFEDSA-N	355.463	3.056	30	3	FGEF	
COc1cc2ccc(=O)oc2cc1OC/C=C(\C)C1=CC(=O)C(C)(C)O1	26843845	BIJYEYOCTGXNJX-KPKJPENVSA-N	356.374	3.389	30	1	FGEF	
O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)C[C@H](S)Cc1ccccc1	29545782	FZWRQARVDCPFGW-RBUKOAKNSA-N	371.502	3.367	30	1	FGEF	
C=C(C[C@@H](O)C(C)=CCC[C@@H](CO)CCCC(=CCO)CO)C(C)C	2356780791	GNDMMQFAFXCKOZ-TZIWHRDSSA-N	354.531	3.366	30	1	FGEF	
CCCCCCCCCCCCO[P@@](=O)(O)OC[C@@H](N)C(=O)O	73316125	HCIRXGUTBWFUDB-CQSZACIVSA-N	353.396	3.453	30	1	FGEF	
O=C(NO)c1ccc(-c2ccc(CNCCc3ccc(F)cc3)cn2)s1	40568649	MSAULHJRSYUDMN-UHFFFAOYSA-N	371.437	3.401	30	1	FGEF	
C=CC[C@H]1C[C@@]2([C@@H](C)Cc3cc(OC)c4c(c3)OCO4)OCOC2=CC1=O	238762013	WAOBWNFUAYREQD-YHQOMNDMSA-N	372.417	3.395	30	1	FGEF	
N#C[C@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)c1ccccn1	95898068	MYJKJHLNWUIKMG-HBMCJLEFSA-N	359.429	3.142	30	1	FGEF	
COc1cccc(-n2nc(C)c3c(NN=C(C)c4ccncc4)ncnc32)c1	299811029	MMXTYLZRZDGJDX-UHFFFAOYSA-N	373.420	3.364	30	1	FGEF	
COc1cc2c3c(c1)O[C@@H](c1cc([N+](=O)[O-])c(C#N)cc1F)[C@@H](C2)C3=O	587425012	ZZLXCEWYHNPIRA-SGTLLEGYSA-N	354.293	3.103	30	1	FGEF	
CC(C)(C)[C@H]1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NO1	587891021	JZALEEOTVXQKDP-MRXNPFEDSA-N	367.276	3.489	30	1	FGEF	
C=C(C)COC1=CC(=O)/C(=C2/NNC(C)=C2Oc2ccccc2OC)C=C1	100536630	LXUXYPZXSOXCGK-CAPFRKAQSA-N	366.417	3.283	30	3	FGEF	
CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1	28227566	HIAQPDOJCPPYGF-PEZBUJJGSA-N	359.289	3.495	30	1	FGEF	
CC=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@H]1[C@@H](C=O)C(=O)OC	2356670135	AUOFTPXWUVYOOQ-LMMKCTJWSA-N	352.434	3.021	30	1	FGEF	
CCCCC[C@@H]1C(=O)C(I)=C[C@H]1CC(=O)OC	40862902	WZDCVTXXWFPFNM-UWVGGRQHSA-N	350.196	3.264	30	1	FGEF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(O)C(=O)CO	254071171	QREPSQOWKKIPJJ-ZXJRFMJLSA-N	360.494	3.057	30	3	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1N1CCC(O)CC1	587901638	LMINJMGNXVHESZ-UHFFFAOYSA-N	356.853	3.292	30	1	FGEF	
COc1cc(OC)c2c(=O)cc(-c3ccc(OC[C@H]4CO4)cc3)oc2c1	169351476	QCFJKVHKCBXLHH-HNNXBMFYSA-N	354.358	3.255	30	1	FGEF	
Cc1ccccc1Cn1cc(C(=O)/C=C(\O)C(=O)O)c2c(O)cccc21	102404370	OEPNPRIGZSUOFN-NVMNQCDNSA-N	351.358	3.413	30	1	FGEF	
CCCCCCCCC1(Cc2ccc(OC)cc2)C(=O)NC(=O)NC1=O	95563222	BGJNPKHDPBUJSP-UHFFFAOYSA-N	360.454	3.341	30	1	FGEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccnc2[nH]1	587089141	KYYAFHMFPDBWNO-UHFFFAOYSA-N	363.164	3.040	30	1	FGEF	
C[C@@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587889786	AXFWBMTVTVUMJM-GFCCVEGCSA-N	363.244	3.152	30	1	FGEF	
N#Cc1nc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c2nc1C#N	587083744	JBNXMKQZKFTVMU-UHFFFAOYSA-N	357.764	3.479	30	1	FGEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(=O)n(C)c1	587913110	XBDRPMRMAJCWNZ-UHFFFAOYSA-N	352.615	3.210	30	1	FGEF	
CCOC(=O)Cc1ccc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2c1	587262382	RCTBQTJBMWJJKA-UHFFFAOYSA-N	363.373	3.285	30	1	FGEF