smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O	5106775	JUTDSSNERCFSES-CYBMUJFWSA-N	398.488	2.451	30	40	GEEB	
C=CCNC(=O)NC(=O)CSc1nnc(NCc2ccc(OC)cc2)s1	8936250	ITUHTEMQBIXGFE-UHFFFAOYSA-N	393.494	2.263	30	40	GEEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2csc(COc3ccc(F)cc3)n2)c1=O	23191054	RJMWRCVCPJMUSU-UHFFFAOYSA-N	398.419	2.439	30	40	GEEB	
Cc1sc2nc(CN3CCN(C[C@H](C#N)CCC#N)CC3)[nH]c(=O)c2c1C	25229613	GNNFBNIMWAPWQR-HNNXBMFYSA-N	384.509	2.163	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2F)/C1=C(\O)c1cccs1	102562068	ODYAGOOBVXZZOE-IBOXJLQUSA-N	391.420	2.318	30	40	GEEB	
COC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c1	408740712	LVLIPSYGCXNRLX-PZUDMAOCSA-N	381.413	2.240	30	40	GEEB	
C=CCn1c(C)cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc12	4251024	PNOALZUWRBBTEG-UHFFFAOYSA-N	383.839	2.346	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/Cc3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	4700832	AJYGNBPWKKJFBZ-XYHOIZSOSA-N	395.440	2.328	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2C)n(C)c1=O	8725032	ONTZFYUXKSIBFM-UHFFFAOYSA-N	392.463	2.177	30	40	GEEB	
COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1	9087451	MADYFWLZXYMNQZ-XNTDXEJSSA-N	389.458	2.234	30	40	GEEB	
O=c1ccc2ccc(OC/C(O)=N/c3ncn(Cc4ccccn4)n3)cc2o1	58134516	QQGZXDOJDPMDHF-UHFFFAOYSA-N	377.360	2.495	30	40	GEEB	
N#C[C@@H]1CN(C(=O)NCc2ccc3c(c2)OCO3)CCN1Cc1ccccc1	78813086	DRIUFLCUYMSOKV-GOSISDBHSA-N	378.432	2.335	30	40	GEEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309235	YNOIDDSADRBWTJ-UICBKRPASA-N	382.507	2.343	30	40	GEEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC#N	408992190	SIFKBJJGYUIVLP-RVDMUPIBSA-N	393.424	2.429	30	40	GEEB	
CC1=CC(=O)/C(=C\Nc2ccc(-c3n[nH]c(Cn4ccnc4)n3)cc2)C(=O)O1	1547200751	CJANHRJTPCVGIZ-OQLLNIDSSA-N	376.376	2.042	30	40	GEEB	
O=C1C(O)=C(c2ccccc2C(=O)O)C(=O)C(O)=C1c1ccccc1C(=O)O	1729920	YUAMKWYYHCKCSD-UHFFFAOYSA-N	380.308	2.473	30	40	GEEB	
COC(=O)c1ccc(/C=N/NC(=S)N/N=C/c2ccc(C(=O)OC)cc2)cc1	3291473	TTXCRGSZFGDXCB-HGEIODPWSA-N	398.444	2.092	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1cnn(-c2ccccc2)c1	11556214	RNRMWMWLVLHJGC-UHFFFAOYSA-N	389.459	2.341	30	40	GEEB	
CC1(C)Cc2c(ccc3ccccc23)C2=C(C(=O)N3CCOCC3)C(=O)C(=O)N21	16605274	HVPOPXGJXFADCS-UHFFFAOYSA-N	390.439	2.156	30	40	GEEB	
COc1cc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc(Cl)c1OC	22562828	DQZAFWSJFNAYSV-UHFFFAOYSA-N	379.800	2.170	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	102753023	CXOYPMMIVJFMQI-UYTDBDHRSA-N	388.493	2.461	30	40	GEEB	
C[C@H](c1cccc(C#N)c1)N(C)S(=O)(=O)c1ccc2nc(O)nc(O)c2c1	1655747040	HIZFUPLSHUCVNW-LLVKDONJSA-N	384.417	2.294	30	40	GEEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2C#N)cc1	8637554	BFPFCESJPUSKAP-UHFFFAOYSA-N	386.429	2.212	30	40	GEEB	
COc1cc(C(=O)NCC(=O)OCc2ccccc2C#N)cc(OC)c1OC	5223366	QNXBMOVFLOHDOE-UHFFFAOYSA-N	384.388	2.057	30	40	GEEB	
COc1cccc(CNC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1	5812880	NZNOOHUEZNVXID-UHFFFAOYSA-N	381.388	2.021	30	40	GEEB	
O=C1C(Cl)=C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21	100548392	OVQUXCAGIHGGLH-UHFFFAOYSA-N	392.776	2.403	30	40	GEEB	
C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101224961	LTAGUYOTAQUQDI-WMEZAZGNSA-N	378.519	2.292	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1)C1CC1	101315162	WVQJOCRKNDFSAA-BHQQRDBZSA-N	388.873	2.491	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)=O)cc1	5487445	RMRNPHQJIWMPGA-WTIYMYMHSA-N	380.491	2.291	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(-n2cncn2)cc1	14246870	PUKVHGUKRHFBJU-CQSZACIVSA-N	390.447	2.254	30	40	GEEB	
N#Cc1cccc(C(=O)[C@@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c1	5688651	FENXKYKJJVFPPW-LJQANCHMSA-N	398.426	2.466	30	40	GEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O	19973772	DJSXOLSNTFMISQ-HNNXBMFYSA-N	382.800	2.419	30	40	GEEB	
CN(C)S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2)ccc1Cl	6635991	YHPSFEDXMZKLEZ-UHFFFAOYSA-N	393.852	2.479	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101075771	DPVSWUOKBXEBRG-JMTOIOOESA-N	389.296	2.070	30	40	GEEB	
Cc1c(Cc2ccccc2)[nH]c(NC(=O)CSc2nnc(C)c(=O)[nH]2)c1C#N	36235011	YBJWVUYWIPJWKH-UHFFFAOYSA-N	394.460	2.303	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408536332	QXXSOLNDQGVGPA-LBPRGKRZSA-N	383.335	2.214	30	40	GEEB	
COc1ccccc1[C@@H]1c2c(nc(N3CCC[C@@H](C)C3)[nH]c2=O)NC(=O)[C@@H]1C#N	67320923	ZZVJTYNFDOQYAT-XPKDYRNWSA-N	393.447	2.239	30	40	GEEB	
N#Cc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1	9823600	NVWITJUWKIVILV-UHFFFAOYSA-N	377.393	2.483	30	40	GEEB	
C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(F)c(Br)c1	590145551	KUMUVZYUYQOAIX-MRVPVSSYSA-N	381.205	2.030	30	40	GEEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C[C@@H](O)COc1ccc(C#N)cc1)C2=O	13112581	ZKARIUKMRYBMDJ-IUSZMWJPSA-N	385.464	2.435	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc4c(c3)OCO4)C(=O)NC2=S)cc1	5794364	HQKSBYUPUDRWOT-IEEVUCOHSA-N	381.413	2.490	30	40	GEEB	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1	3557345	QLKSNQBTLPWWLJ-XNTDXEJSSA-N	381.457	2.317	30	40	GEEB	
C/C(=N\c1ccc(O)cc1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	6261814	AHVWNGGKDHHKKC-CPNJWEJPSA-N	392.437	2.261	30	40	GEEB	
CCc1nc(N2CCN(C(=O)CNC(C)C)CC2)c(C#N)c2c1COC(C)(C)C2	6760775	YHAVHGUYWCZENE-UHFFFAOYSA-N	399.539	2.014	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1F	16736487	OOXXALLULIQKTP-GOSISDBHSA-N	399.422	2.369	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1ccco1	17248742	BFQRWRIKJHNIEG-MRXNPFEDSA-N	375.352	2.006	30	40	GEEB	
C=CCNC(=O)CN1CCN(CC(=O)N(c2ccccc2)C2CCCCC2)CC1	22916052	JHKKVAQJUQTIOG-UHFFFAOYSA-N	398.551	2.272	30	40	GEEB	
N#Cc1cccnc1N1CCCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1	58160935	AEKKPNGUTRYRCG-FQEVSTJZSA-N	375.476	2.485	30	40	GEEB	
CS[C@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716348	DALKWEUJFQTUQI-DJJJIMSYSA-N	375.446	2.351	30	40	GEEB	
COc1cccc(CNC(=O)Cn2cc(Br)cc(CC#N)c2=O)c1	95467715	GSEJDDWGOMVEKW-UHFFFAOYSA-N	390.237	2.002	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(OC)c2)C1=O	408534059	KZRKWGGGGKZACF-HNNXBMFYSA-N	395.371	2.083	30	40	GEEB	
CCn1cc(C#N)c(=O)n(Cc2csc(N(C(C)=O)c3ccccc3)n2)c1=O	10888326	LIRTXDQCDIYQPH-UHFFFAOYSA-N	395.444	2.091	30	40	GEEB	
O=[N+]([O-])c1ccccc1/C=N\N1CCN(/N=C\c2ccccc2[N+](=O)[O-])CC1	4990769	CHNMAMGSTBEHGQ-AXPXABNXSA-N	382.380	2.489	30	40	GEEB	
Clc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	33393441	JSJNOPIDYBQWLJ-MOSHPQCFSA-N	387.875	2.408	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	26462687	JRBGWVJINVOZBW-AWEZNQCLSA-N	399.278	2.408	30	40	GEEB	
COc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O	3646300	APJMPRMAXGXWEQ-OAHLLOKOSA-N	387.395	2.247	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(Br)cc1	218200388	BCMABNRTRYZTES-YDHLFZDLSA-N	386.267	2.423	30	40	GEEB	
COC(=O)C1=C([C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2OC(C)=O)C(=O)CC(C)(C)C1	255189028	NGNBLQKUZJRKOO-YLJYHZDGSA-N	398.411	2.472	30	40	GEEB	
CCOc1cc(/C=N/n2nnnc2N)cc([N+](=O)[O-])c1OCc1ccccc1	16688638	NBWUZGCARBFICL-VXLYETTFSA-N	383.368	2.023	30	40	GEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)o1	5595845	XFYQFZOTEGNNLD-WOOAAIBNSA-N	396.443	2.342	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1	102553099	AQQANCVMNADDDH-UYTDBDHRSA-N	391.807	2.364	30	40	GEEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)c(OC)c1	6420296	JVWOHBMDRSVBAQ-GOSISDBHSA-N	383.400	2.274	30	40	GEEB	
NC(=O)CCn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21	112264864	OOVRPMRLIBQGTN-QCXOOGOMSA-N	390.443	2.048	30	40	GEEB	
COC(=O)c1cccc(OCCN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)c1	60350196	MFNANQSBXCPLAC-OAQYLSRUSA-N	393.399	2.191	30	40	GEEB	
CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)CCC2CCCC2)[C@H](C#N)C1	79019159	IADGNANONZAQMA-MRXNPFEDSA-N	392.500	2.044	30	40	GEEB	
C=CCn1c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc2n(CCCC)c1=O	15677757	XFOWZKUTPKXWIE-UHFFFAOYSA-N	395.463	2.422	30	40	GEEB	in-vivo
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1	5302670	YDUZXWHRARSSFP-PLDZJGDPSA-N	382.507	2.058	30	40	GEEB	
CCOC(=O)COc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1OC	6954891	VBMHARUUBZOZLV-SSDVNMTOSA-N	381.388	2.229	30	40	GEEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2cccc3ccccc23)c1	12774790	OUGHHTKRUPCICO-KRWDZBQOSA-N	378.384	2.100	30	40	GEEB	
Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	3503739	QWGYRMOTHUFFGY-UHFFFAOYSA-N	375.475	2.075	30	40	GEEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OC	409249747	LFYROQXGQDDBQU-XYOKQWHBSA-N	379.210	2.382	30	40	GEEB	
N#CCc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	30853076	LNSBCDFRYXKCLL-UHFFFAOYSA-N	399.472	2.167	30	40	GEEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@]2(C#N)C(=O)OC(C)C	253618215	KCHZVYZMEQRWBB-WRUKREGBSA-N	399.399	2.117	30	40	GEEB	
CCn1cnc2c(N3C[C@@H]4CN(c5ncc(C#N)cc5Cl)C[C@H]4C3)ncnc21	2087044432	GLDVOLWKESVBFS-KBPBESRZSA-N	394.870	2.339	30	40	GEEB	
C=C(C)COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12	4945177	BJSNWVNGQHBQFD-UHFFFAOYSA-N	393.447	2.247	30	40	GEEB	
C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1	6543041	QPLDPFWIARZSPT-UHFFFAOYSA-N	388.489	2.497	30	40	GEEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1	12979146	KWXFXJZPLMUZBC-QGZVFWFLSA-N	379.460	2.474	30	40	GEEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc([N+](=O)[O-])c3)c(O)nc12	17824727	MMKBSYVNTIPKKN-DJKKODMXSA-N	379.332	2.382	30	40	GEEB	
O=C(C1=C(c2ccccc2)O[C@]2(O)c3ccccc3C(=O)[C@@]12O)C(F)(F)F	22017580	CEMSPYDXDYQIQD-ZWKOTPCHSA-N	376.286	2.332	30	40	GEEB	
Cc1ccc(C(=O)NC/C(O)=N/S(=O)(=O)Cc2ccccc2C#N)s1	48505151	JBPKOXWKPXAXMF-UHFFFAOYSA-N	377.447	2.145	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1F	102738690	ZYLRYOHWCPDLDH-SELCWUDQSA-N	399.422	2.213	30	40	GEEB	
CC/N=C(/NCC)S[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	5455763	KLMLOPZVOIUQBC-INIZCTEOSA-N	393.509	2.092	30	40	GEEB	
C=C1[C@H](O)[C@@H]2O[C@]2(C[C@@H]2C(C)=CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)[C@H](O)[C@@H]1O	35456056	DXQHDILKRYSUPK-WRISORFTSA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
N#Cc1c(F)cccc1N1CCN(CCCc2nnnn2-c2ccccc2)CC1	48287101	XMCDBVNRVHQMEO-UHFFFAOYSA-N	391.454	2.428	30	40	GEEB	
CN1C(=O)C(/C(N)=N/OCc2ccccc2C(F)(F)F)=C(N)C12CCCC2	58377038	BSEWAYRKJGVRRA-UHFFFAOYSA-N	382.386	2.492	30	40	GEEB	
COc1cccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	73198492	XNWDIZDSFYAREL-MOSHPQCFSA-N	383.456	2.232	30	40	GEEB	
CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	102680466	USWPCAYORGDOIJ-SVQNHAPJSA-N	396.534	2.277	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(OC)c(OC)c1	104203392	WMOCGYWVXKSCMZ-GROYHEBESA-N	387.388	2.365	30	40	GEEB	
CO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)C[C@@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O	4531025	BOUYGJIIMJDEAX-VNBWJKKMSA-N	398.477	2.218	30	40	GEEB	
COC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@H]1c1ccc(C#N)cc1	12402734	JHENVWNARQZEPC-VQTJNVASSA-N	396.443	2.150	30	40	GEEB	
Cc1ccc(S(C)(=O)=O)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	12760273	WKBXVBXXNVHLDX-UHFFFAOYSA-N	387.461	2.147	30	40	GEEB	
N#C[C@@H](C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1	102389343	ZCRJSIRNKPEEKH-IINYFYTJSA-N	397.378	2.496	30	40	GEEB	
O=S(=O)(OCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	1666417	OLVGNYXEWSUSPM-UHFFFAOYSA-N	378.374	2.076	30	40	GEEB	
N#Cc1ccc(NCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1	12549498	QPADKVDZTSJRIQ-SFHVURJKSA-N	375.494	2.319	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O	3478023	RLCITPRSMQNLGB-UHFFFAOYSA-N	394.456	2.412	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1OC	5516481	FXWDVIKESHPKTP-VWJITQGSSA-N	382.507	2.405	30	40	GEEB	
COc1ccc(C(C)=O)cc1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1	40049509	MPBZKUDUXSOCLH-UHFFFAOYSA-N	378.432	2.056	30	40	GEEB	
O=C(C[C@H]1S/C(=N/N=C2\CSC(=O)N2)NC1=O)Nc1ccc(Cl)cc1	12378593	YIGKJNWYXKCAHC-SECBINFHSA-N	397.869	2.026	30	40	GEEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NCCCOCC	20051771	JUFWCPZFHXWKDE-UHFFFAOYSA-N	395.463	2.305	30	40	GEEB	
COc1ccc(/C=N\N2CCN(/N=C\c3ccc(OC)c(O)c3)CC2)cc1O	31670178	QSRJXVLROCRHJY-JZTLMNBPSA-N	384.436	2.101	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	32507705	IRCLKEONUIMSBL-UEUPWSJBSA-N	388.898	2.360	30	40	GEEB	
Cc1[nH]c(=O)nc(SCC(=O)Nc2cc3c(cc2Cl)OCCO3)c1C#N	32858410	LGEWMLQSZIAPCJ-UHFFFAOYSA-N	392.824	2.105	30	40	GEEB	
COc1cc(N2CCN([C@@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)CC2)cc(OC)c1OC	100964790	FZLMMWWFYISYBV-OLJHVQJXSA-N	375.469	2.463	30	40	GEEB	
O=C1C[C@H]2[C@H]3[C@H]4[C@H]5[C@H](C=C[C@@H]5[C@@H]5/C(=N/NS(=O)(=O)c6ccccc6)C[C@H]2[C@H]45)[C@H]13	104291323	UQMGUOLDODRTPZ-DRFKEARESA-N	394.496	2.470	30	40	GEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225005559	CDDHDODMETZMNF-UHFFFAOYSA-N	389.389	2.029	30	40	GEEB	
N#Cc1cc(O)cc(C(=O)N2CCCN(c3nnc(C(F)(F)F)s3)CC2)c1	615831089	KBAZZQCLJKSBBJ-UHFFFAOYSA-N	397.382	2.487	30	40	GEEB	
C#CCOc1ccccc1[C@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4	12506962	BDMADDLUNFKFAM-IBGZPJMESA-N	389.415	2.306	30	40	GEEB	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)c2ccc3c(c2)CCO3)C1=O	58180853	GCZWHJGDVIKACW-NRFANRHFSA-N	375.384	2.143	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1	12782969	LXAIDFYOBDDENR-IBGZPJMESA-N	395.484	2.296	30	40	GEEB	
CCOc1ccc(CCC2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1	9952991	PMEVDVVHPYFQKI-UHFFFAOYSA-N	396.491	2.204	30	40	GEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OC	409408879	RYGCNUDJISUURP-GVAFMPQTSA-N	385.376	2.143	30	40	GEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c(O)c2)C1=O	409080027	HKQGQDODGQQHOS-LCYFTJDESA-N	377.418	2.359	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	32504783	UQEDODYSCXNKHR-IYVCPAFWSA-N	382.507	2.343	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	16741168	SDNUEOONSXNEKS-FQTAMUNPSA-N	378.397	2.327	30	40	GEEB	
N#Cc1cnc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C2)c(Cl)c1	1166011721	YZZOFWWBKQWYDF-GASCZTMLSA-N	388.880	2.364	30	40	GEEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O	4543237	ZVSWXLSZRQGRLK-BBJIBYMTSA-N	397.412	2.302	30	40	GEEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2n[nH]c(N)n2)cc1	24982418	SNNXKGZBTGYPDX-UHFFFAOYSA-N	397.464	2.406	30	40	GEEB	
CC/C(C)=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl	33330344	UDFLLSUINJMOOJ-NHDPSOOVSA-N	388.859	2.333	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1	42308501	AJBLOEQSGOKBCL-HNNXBMFYSA-N	390.848	2.409	30	40	GEEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21	101303397	ZDHIHKFNCVSDMM-PTTFWAKNSA-N	383.882	2.164	30	40	GEEB	
COc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	409063154	HTCMAZDBOCBPHB-ZVBGSRNCSA-N	396.363	2.095	30	40	GEEB	
COC1=C(NCc2ccccc2)C(=O)C(OC)=C(NCc2ccccc2)C1=O	1680317	SZRUJTJWELGKFF-UHFFFAOYSA-N	378.428	2.434	30	40	GEEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1	3838667	YMLMDCKVUGSVTN-QFUCXCTJSA-N	395.507	2.212	30	40	GEEB	biogenic,in-vitro
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC(O)CC2)cc1	32868777	ZUSDABITTMUSRD-UHFFFAOYSA-N	382.464	2.370	30	40	GEEB	
COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O	4715568	PSJGVDLUNDZDQP-YBFXNURJSA-N	387.417	2.035	30	40	GEEB	
Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CCC2=O)c1	9397455	VVIVCHJUWYLFFW-NRFANRHFSA-N	398.463	2.384	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)C(=O)NC1=S	231528727	VMTICHGKGWOOIV-JXMROGBWSA-N	381.251	2.270	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	13571724	MMWRZDCCINNHPR-ZMKIWPPZSA-N	381.523	2.154	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@@H]2c2cccnc2)cc1	19553003	LREBJRYUCMRWDM-QGZVFWFLSA-N	382.372	2.143	30	40	GEEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@H]12	4045194	UMIIIYBLSXDHMJ-HZLBELHRSA-N	381.538	2.467	30	40	GEEB	biogenic
COc1ccccc1NC(=O)CSc1sc2c(=O)[nH]c(O)nc2c1C#N	4987736	UTKASUOBOTXVFS-UHFFFAOYSA-N	388.430	2.301	30	40	GEEB	
Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCOCC1	5018637	RGKPUXRXUKUVCC-UDWIEESQSA-N	388.445	2.495	30	40	GEEB	
COc1ccccc1-n1nnnc1SCC(=O)N(C)C1(C#N)CCCCC1	8769988	NHNABWJYUBYXQU-UHFFFAOYSA-N	386.481	2.448	30	40	GEEB	
CN(C)c1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	19961577	CTWLNNYAAKOPQH-JKSUJKDBSA-N	392.463	2.050	30	40	GEEB	
COC(=O)c1cc(NC(=O)C2=CC(=O)c3ccccc3C2=O)cc(C(=O)OC)c1	16189938	YGCBPDLPJZAMSN-UHFFFAOYSA-N	393.351	2.204	30	40	GEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1	100584482	SBCKLMVYFVGBFP-CQGUWYRNSA-N	394.431	2.219	30	40	GEEB	
CCOC(=O)c1cccc(/N=C/c2c(O)[nH]c(=O)n(-c3ccc(F)cc3)c2=O)c1	101580938	BDVKOHWQDJXIJM-SSDVNMTOSA-N	397.362	2.298	30	40	GEEB	
C=CCSc1ccccc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1	7709695	IWXIDLZTPLOYRG-UHFFFAOYSA-N	384.504	2.413	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5321411	PGUYIOUTQNSYBR-LNTIOHFZSA-N	395.550	2.400	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C3)ncn2)n1	585614040	DKRNELRUXLDLAF-HDICACEKSA-N	386.463	2.118	30	40	GEEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)CCOc3ccccc3)C2)c1	575613362	QAXGTOGPQUGQMN-GOSISDBHSA-N	387.461	2.205	30	40	GEEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(F)cc1	2095536	KUDNLZTXPHREET-LCLGRWFKSA-N	376.391	2.437	30	40	GEEB	biogenic
C=CCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	4166240	NBSQDKVIDUQDLY-QFIPXVFZSA-N	394.427	2.228	30	40	GEEB	
C=CCN(C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)c1nc2c(s1)CCCC2	6651615	FPQONMNGRZVRIC-IBGZPJMESA-N	388.493	2.261	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1cccs1	13161720	WZFZDNREJIQRFV-INIZCTEOSA-N	391.420	2.474	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507508	GCTMNZSMXOAZLM-SYWZAZHRSA-N	384.498	2.265	30	40	GEEB	
CC(C)n1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	12558825	RQGHUTVVKYDLJO-DNTJNYDQSA-N	392.822	2.253	30	40	GEEB	
Cc1cc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc(C(C)C)n1	12985195	VGLBUFRIGRKVDS-UHFFFAOYSA-N	385.493	2.291	30	40	GEEB	
C#CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1	19009510	KWGKSNGBPBKBOH-UHFFFAOYSA-N	379.441	2.236	30	40	GEEB	
Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1	22468221	LLCLXVKBLQIFIN-STZFKDTASA-N	394.471	2.427	30	40	GEEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOC)ccc1O	102875336	RHGZHRWCJXROPW-GROYHEBESA-N	387.388	2.452	30	40	GEEB	
CCN(CC(=O)NCc1cccs1)S(=O)(=O)Cc1ccc(C#N)cc1	8944890	CMZMIYSLBUCAMV-UHFFFAOYSA-N	377.491	2.088	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1	102737429	ZOYHOWFHNAGOAH-GHNGSUTGSA-N	398.463	2.018	30	40	GEEB	
CN(Cc1nccs1)[C@H]1CC12CCN(S(=O)(=O)CC1(C#N)CC1)CC2	554929342	UDPNGXXQWKRCTR-AWEZNQCLSA-N	380.539	2.063	30	40	GEEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	4894818	MHLZXGAIOSJFJF-VXLYETTFSA-N	388.405	2.380	30	40	GEEB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	5167937	QXSPZYHCJIYGMS-GOSISDBHSA-N	388.855	2.450	30	40	GEEB	
COc1ccc(C(=O)Oc2ccc(/C=N/NC3=NC(=O)CS3)cc2OC)cc1	4690016	ZZNNVVNEOKCXLK-KEBDBYFISA-N	399.428	2.476	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3cccc([N+](=O)[O-])c3)C2=O)cc1	4738591	NUOKYAZGDWFGOE-GDXCHIGESA-N	382.332	2.205	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N2CCOC[C@@H]2c2noc(-c3ccccc3)n2)c1	96000585	OAXALXHFBSAHSP-QGZVFWFLSA-N	396.428	2.370	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	32508334	BZYJJRPBYJBBTA-SMXHQDLGSA-N	396.534	2.482	30	40	GEEB	
Cn1nc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n(-c2ccccc2)c1=O	77100590	CNVISKCPKITYGX-SFHVURJKSA-N	387.443	2.462	30	40	GEEB	
O=C1CS/C(=N/N2C(=O)/C(=C/c3ccc(O)cc3)N=C2c2ccccc2)N1	5899895	HJVZAFFPWLVJTD-GDNBJRDFSA-N	378.413	2.156	30	40	GEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1	19582750	HUOZCFJDNODAIQ-GOSISDBHSA-N	381.432	2.230	30	40	GEEB	
C[C@@H](COS(=O)(=O)Cc1ccccc1)OS(=O)(=O)Cc1ccccc1	1602576	XRRCUKFRPDTBPV-HNNXBMFYSA-N	384.475	2.468	30	40	GEEB	
C=CCNc1nc(C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)cs1	12766874	AFXGVJVGSWLBBQ-INIZCTEOSA-N	387.461	2.498	30	40	GEEB	
N#Cc1cccc(NC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1	40116037	PGVOWFVZVOQISH-UHFFFAOYSA-N	386.433	2.223	30	40	GEEB	
C=CCSc1nnc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)s1	222821663	LDABQXUDFBNEAB-UHFFFAOYSA-N	384.508	2.464	30	40	GEEB	
COc1ccccc1N(CCC#N)C(=O)CN1C(=O)NC2(CCCCC2)C1=O	3336949	VRWCFIZGZBYDSU-UHFFFAOYSA-N	384.436	2.197	30	40	GEEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O	5093820	GNLYYCVNUDCIJR-DEDYPNTBSA-N	383.456	2.232	30	40	GEEB	
COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5341575	GRGFEWGMUYJDHN-IEAPLQLESA-N	396.534	2.338	30	40	GEEB	
O=C(C1=C(c2ccccc2)O[C@@]2(O)c3ccccc3C(=O)[C@@]12O)C(F)(F)F	22017576	CEMSPYDXDYQIQD-ROUUACIJSA-N	376.286	2.332	30	40	GEEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1	22607999	UQWLQSWAEIYCIW-UHFFFAOYSA-N	394.884	2.003	30	40	GEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	95346225	IAVIITYUVRSLLI-PLDZJGDPSA-N	382.507	2.343	30	40	GEEB	
C[C@H](NC(=O)C1CCCCC1)/C(O)=N/S(=O)(=O)Cc1ccc(C#N)cc1	95367711	MQUAUPPQXFFCON-ZDUSSCGKSA-N	377.466	2.430	30	40	GEEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1	102745655	QZEDOCDVPPWQQT-SELCWUDQSA-N	398.463	2.018	30	40	GEEB	
CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccc(C#N)cc3)ccc21	8883941	QNEBUJCMQKMZLN-UHFFFAOYSA-N	398.440	2.310	30	40	GEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102581013	SJVQTEABOSGTRD-UYTDBDHRSA-N	382.328	2.101	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccs1)C1=C(N2)c2ccccc2C1=O	1824787	IOCSHEKQAQNJCA-ZDUSSCGKSA-N	377.425	2.311	30	40	GEEB	
COCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O	5863359	VHVBFTVZEVVGBO-UHFFFAOYSA-N	391.221	2.456	30	40	GEEB	
COc1ccc(O)c(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	15228990	XSRYJDLOMOSMNM-MOSHPQCFSA-N	383.456	2.232	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccco1)c1cccs1	238848468	IWVQBHVHIDXWJI-IBGZPJMESA-N	381.413	2.204	30	40	GEEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccco1	100584477	SBCKLMVYFVGBFP-BDBAMQCISA-N	394.431	2.219	30	40	GEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102597480	HTKFZGAOUVPIBR-UYTDBDHRSA-N	382.328	2.101	30	40	GEEB	
O=C1COc2ccc(Cl)cc2N1C/C(O)=N/c1nc(C(F)(F)F)n[nH]1	37171447	LQYNIBZVHSRRSX-UHFFFAOYSA-N	375.694	2.491	30	40	GEEB	
C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC	27063480	NFQIUUWGOMVOTD-UHFFFAOYSA-N	392.525	2.322	30	40	GEEB	
C=CCc1ccccc1OC[C@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	2094009	DVYHLTNLJQXMEO-MISYRCLQSA-N	380.488	2.436	30	40	GEEB	biogenic
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C	408560930	FSTHILVCUYKRRP-UHFFFAOYSA-N	386.473	2.427	30	40	GEEB	
COc1ccc(N2CCN(c3nn(-c4ccc(OC)cc4)nc3C#N)CC2)cc1	71405909	CBCJLFVGCSBXMO-UHFFFAOYSA-N	390.447	2.483	30	40	GEEB	
CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(CCC#N)CC3)c2c1	36357903	IFWPALRFOKYRSC-IBGZPJMESA-N	397.479	2.419	30	40	GEEB	
CCN(CC)C(=O)[C@@H]1CCC[C@@H](NC(=O)c2ccc(C#N)cc2)CN(C)C(=O)C1	96113264	LJEDJNZXPOUNIB-RTBURBONSA-N	398.507	2.174	30	40	GEEB	biogenic,in-vitro
CCOc1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309069	XJLJRIGWXACAPA-YTRIFDNDSA-N	380.491	2.097	30	40	GEEB	
C=C1C(=O)[C@@]23O[C@H]2[C@H]1CCC(=O)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]3O	103870918	ZQKZJBMQBWMNHT-ORJZNCTRSA-N	390.476	2.367	30	40	GEEB	
C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	24509360	HOVHEPJEYHGXDJ-QGZVFWFLSA-N	390.371	2.304	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@H]3CCNC(=O)c2cccnc2)c1	306139464	SXXYRRRJJATBME-LJQANCHMSA-N	390.443	2.004	30	40	GEEB	
COc1cc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)cc(OC)c1OC	12637045	JFFRAZPXGQKCDS-UUASQNMZSA-N	385.372	2.193	30	40	GEEB	biogenic
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12364236	DAUKFMFYVDVXAL-GTNSWQLSSA-N	388.386	2.088	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	5245901	GAOXBPQNSSAYMA-OFXSGMSSSA-N	384.910	2.166	30	40	GEEB	
COc1ccc([C@H]2NC3=C(CCC3)[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1	6576900	NZFBQAOSXCDGTK-RLLQIKCJSA-N	393.447	2.115	30	40	GEEB	
C=CCSc1nnc(NC(=O)CSCC(=O)Nc2cc(C)on2)s1	12972699	XHZVKBZQGWGUKG-UHFFFAOYSA-N	385.496	2.423	30	40	GEEB	
CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	84734947	RQNUXOMTIWKOQQ-LJQANCHMSA-N	388.855	2.450	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1	408536546	RWVBDXVQMQXHDU-INIZCTEOSA-N	395.371	2.083	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1	102753110	YHBPVZOGEDZBHQ-GHNGSUTGSA-N	399.422	2.213	30	40	GEEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccnc1	2422870	OQPCDOKJUYANHY-WYMPLXKRSA-N	399.414	2.218	30	40	GEEB	
CC(=O)CC[C@@H]1C(=O)[C@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@@H](O)[C@H]1C=O)OCCO4	4831299	UWEKHUACAASNGY-ZKHIMWLXSA-N	390.476	2.226	30	40	GEEB	
Cc1cc([N+](=O)[O-])ccc1-n1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21	16742330	VRMAXHLDNFWVAR-UHFFFAOYSA-N	387.355	2.395	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(-c3ccco3)on2)CC1	23873245	BURFSVSHYYIOCB-UHFFFAOYSA-N	398.444	2.313	30	40	GEEB	
C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	60163490	QBJPLRRIVFZKKC-UHFFFAOYSA-N	386.448	2.423	30	40	GEEB	
C=CCOc1ccc(Br)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	96193692	RJJWLCFEDJMHDJ-UHFFFAOYSA-N	379.210	2.448	30	40	GEEB	
CCCCOc1cccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310535	URGOWWRKKVHSGO-WZEOOOLQSA-N	382.507	2.487	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c(C)n1	102754804	JNQVRZHZOYGQCI-HVESIFNPSA-N	384.436	2.060	30	40	GEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	408809513	HIMWAJMWFZPYPK-FOWTUZBSSA-N	376.368	2.374	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5426977	IAVIITYUVRSLLI-UICBKRPASA-N	382.507	2.343	30	40	GEEB	
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1	6435524	ITHKRPNSPNEKHI-LDYSMASRSA-N	396.472	2.450	30	40	GEEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(C)C2=O)cc1OCC	409192176	VFVUUCIYYWJRKX-XYOKQWHBSA-N	379.210	2.382	30	40	GEEB	
CCN1C(=O)C(=NNC2=C(C)[C@@H](C)[C@H](c3ccccc3)C2=O)C(=O)N(CC)C1=O	1554504433	LFRWVIZDUIKXBY-IUODEOHRSA-N	396.447	2.039	30	40	GEEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1	4812068	IARLRNWNOALTBP-HRCADAONSA-N	397.479	2.003	30	40	GEEB	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cncnc4)ccc(=O)n2C3)cc1	5441104	ZHKXRZVHHQEPGM-FUHWJXTLSA-N	397.438	2.436	30	40	GEEB	biogenic,in-vitro
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2C1=O	5887611	NXFSEUYZRAZTLP-OAHLLOKOSA-N	389.386	2.388	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c(C)n1	13693276	WTUSVRQLXFXBMU-SFHVURJKSA-N	395.463	2.018	30	40	GEEB	
C=CCNC(=O)CN1CCN(c2ncnc3sc4c(c23)CC[C@H](C)C4)CC1	13988445	XMMWHXCMIPBIMR-AWEZNQCLSA-N	385.537	2.240	30	40	GEEB	
O=C(O)c1ccc(/C=N\N2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)cc1	17422518	RXYHQZINPHMWQQ-VOKWCDJLSA-N	380.404	2.069	30	40	GEEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CCn1cnc2c(cnn2C)c1=O	32879867	LKJUIKSGIHUCPV-UHFFFAOYSA-N	391.884	2.450	30	40	GEEB	
Cn1cc(CN2CCC3(CC2)C[C@H](C(=O)NCCC#N)c2ccccc23)cn1	96079342	BYDNSOVKJOZXOU-IBGZPJMESA-N	377.492	2.471	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318010	XSULBANZPFBFGZ-VOWHKPTMSA-N	396.490	2.063	30	40	GEEB	
Cn1ccc2cc([C@@H](O)CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21	245173987	YFFDNLCRINFGRI-SFHVURJKSA-N	396.834	2.492	30	40	GEEB	
COC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408741208	OKXRWXWPYPUCOR-PZUDMAOCSA-N	381.413	2.240	30	40	GEEB	
Cc1cc(C)c2nc(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)c(C#N)cc2c1	4857187	LRXRHXVSRKOKGU-UHFFFAOYSA-N	395.444	2.139	30	40	GEEB	
CS(=O)(=O)Nc1ccccc1C(=O)N1CCCN(c2ccccc2C#N)CC1	47139264	TVWTVXWHWNMFQR-UHFFFAOYSA-N	398.488	2.282	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)/N=C(\O)CCNC(=O)c2ccc(F)cc2F)c1	48598908	OHIRRUVLPQIYBG-UHFFFAOYSA-N	393.371	2.302	30	40	GEEB	
C=CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	4982710	ICQUWWDJOPNAHW-UHFFFAOYSA-N	376.400	2.408	30	40	GEEB	
NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1	13116468	CIQWHNGPEZUBJV-BSBNDGSWSA-N	383.429	2.422	30	40	GEEB	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	19315015	SSRLVLZUCNFOHQ-KRWDZBQOSA-N	386.360	2.464	30	40	GEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN)cc1OC	19848386	JAYFDPAOMSETEX-SFHVURJKSA-N	382.416	2.241	30	40	GEEB	
C=CCNC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1	22233393	PNVGUEQXNAGURF-UHFFFAOYSA-N	392.452	2.473	30	40	GEEB	
Cc1ccc2[nH]c(SCC(=O)N3CCN(c4oc(C)nc4C#N)CC3)nc2c1	31529118	GOOUPZIMXXIPJX-UHFFFAOYSA-N	396.476	2.480	30	40	GEEB	
COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1	7882743	XXBZQHXEVNUVIX-LLVKDONJSA-N	375.372	2.268	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1cccs1	9009156	PEBMRHGVCMQJOM-INIZCTEOSA-N	391.420	2.474	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2cccs2)CC1	3422466	DSQPTFYAVDTBAH-BQYQJAHWSA-N	387.486	2.166	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl	18952753	HUFCHSLBHYKRSV-KPZWWZAWSA-N	379.844	2.056	30	40	GEEB	
CC(=O)Oc1c(Br)cc(/C=N/NC(N)=S)cc1Br	4503883	PYICXDKDXNUAJV-LNKIKWGQSA-N	395.076	2.304	30	40	GEEB	
Oc1ccc(Br)cc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1	98087032	XBXZSQDYFQRVRS-UWVJOHFNSA-N	396.220	2.366	30	40	GEEB	
CSC(=NCC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)SC	34294636	IXTNNTWFDQGMIN-UEKVPHQBSA-N	376.569	2.435	30	40	GEEB	
O=[N+]([O-])c1ccccc1/C=N\N1CCN(/N=C/c2ccccc2[N+](=O)[O-])CC1	17422784	CHNMAMGSTBEHGQ-LRVMPXQBSA-N	382.380	2.489	30	40	GEEB	
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1	5550492	IZOVULKHRPGEDU-UHFFFAOYSA-N	395.893	2.420	30	40	GEEB	
C=CCOc1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1	30940795	OQOKTFZGICLZDU-GOSISDBHSA-N	388.445	2.417	30	40	GEEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(F)cc1	101478513	WZEODUWPSMPPDX-GHNGSUTGSA-N	382.391	2.384	30	40	GEEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O	409000689	ZNRIONHBLGZHNQ-PDGQHHTCSA-N	392.411	2.428	30	40	GEEB	
CCn1nc(C)c(S(=O)(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)c1C	575611940	GYKXXGRKKLHLDZ-MRXNPFEDSA-N	389.481	2.019	30	40	GEEB	
N#Cc1c(COC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cn2ccccc12	22416459	HEGMMTZFELNNQQ-UHFFFAOYSA-N	380.404	2.109	30	40	GEEB	
N=C(N/N=C/c1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	22611992	XBUXGNLHTVPZOU-FPQGOQEYSA-N	396.428	2.308	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@@H]1Cc2ccccc2O1	25128985	SCXXTAPOBBJEKI-KRWDZBQOSA-N	375.432	2.270	30	40	GEEB	
CC[C@H](C)C(=O)OCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	47312393	CLKUDWQAZBBIRE-ZDUSSCGKSA-N	386.408	2.044	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNC(=O)c2cc(=O)c3ccccc3o2)CC1	206602953	ALABNNBJVWSIFA-UHFFFAOYSA-N	389.415	2.101	30	40	GEEB	
N#Cc1ccc(CCC(=O)N[C@@H](CN2C(=O)COC2=O)c2ccccc2)cc1	225636170	IUALZFBALMLVBQ-SFHVURJKSA-N	377.400	2.327	30	40	GEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCCO)C[C@H]1C)C2=O	604404897	IRVHFBDWARUQAQ-DGIBIBHMSA-N	395.839	2.136	30	40	GEEB	biogenic
N#CCCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1ccc(F)cc1	7984287	XOBLTMQBPTULIM-UHFFFAOYSA-N	389.408	2.107	30	40	GEEB	
COc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)cc1NS(C)(=O)=O	32771539	GPRXAYJYAXNMFH-GFCCVEGCSA-N	388.449	2.377	30	40	GEEB	
COc1ccc(C(=O)N/C(C)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)cc1	9183704	RHVOZLTUMZDIJZ-ATVHPVEESA-N	386.429	2.174	30	40	GEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC#N	409408619	YUWGYVKPCASAJD-GVAFMPQTSA-N	385.807	2.392	30	40	GEEB	
N#CC1(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)CCCC1	22876239	GPQSZPGEJOBKRZ-UHFFFAOYSA-N	383.521	2.366	30	40	GEEB	
C=C1C(=O)[C@@]23O[C@H]2[C@H]1CCC(=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]3O	103870915	ZQKZJBMQBWMNHT-VPXFOISFSA-N	390.476	2.367	30	40	GEEB	
COc1ccccc1/C(O)=N/S(=O)(=O)c1cc(NC(C)=O)ccc1OC	46930305	RVTNADSGYZKECF-UHFFFAOYSA-N	378.406	2.356	30	40	GEEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc([N+](=O)[O-])c1	22057523	PVYKGJCGTZQNJL-QGZVFWFLSA-N	385.376	2.459	30	40	GEEB	in-vitro
N#Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1	12745810	FFQABNAGKPGQDR-UHFFFAOYSA-N	383.429	2.393	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)CSC2=S)cc1OCC	409353144	YOSYWMFXKHCSIK-CAOOACKPSA-N	382.463	2.221	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc([N+](=O)[O-])c1O	409179395	MJRPYGFJACWWHU-XXERPSFLSA-N	385.376	2.230	30	40	GEEB	
N#Cc1ccnc(O[C@@H]2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)c1	575613779	UBJBOLURSPLXFK-HXUWFJFHSA-N	392.459	2.473	30	40	GEEB	
CNC(=O)[C@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)c2ccccc2O1	7253475	OHAWRRODOXLBPQ-MRXNPFEDSA-N	396.472	2.061	30	40	GEEB	
N#CCCN(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)c1ccccc1	31790571	UPYMRSDCAHWWIQ-UHFFFAOYSA-N	382.811	2.029	30	40	GEEB	
C[C@@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(OCC(F)(F)F)cc1	67905403	RQHUMGMGPBBYFQ-SNVBAGLBSA-N	382.342	2.070	30	40	GEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CC1	17887457	QEQWEPSMAXYXFG-OFXSGMSSSA-N	384.910	2.347	30	40	GEEB	
COc1cccc(N2CCN(C3=NC(=O)[C@@H](C#N)C4(CCC(C)CC4)N3)CC2)c1	20636683	CINZWFKFGXDWTO-COFLGROHSA-N	395.507	2.392	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639172	OLMIBHLPMFQEEP-OXLCNLPBSA-N	376.862	2.491	30	40	GEEB	
C=CCn1c(SC[C@H](O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1	32900853	SNSDIRJHUKKBRZ-ZFWWWQNUSA-N	397.497	2.331	30	40	GEEB	
C=CCN(C(=O)Cn1nnn(-c2cccs2)c1=O)[C@H]1CCc2ccccc21	32915478	VFFFTQLPFWQHDB-INIZCTEOSA-N	381.461	2.193	30	40	GEEB	
C=CCN(C(=O)c1nn(-c2ccc(C)cc2)c2c1CCC2)[C@H]1CCS(=O)(=O)C1	57238635	NCNWCJQKBYCAIF-KRWDZBQOSA-N	399.516	2.485	30	40	GEEB	
N#CC1(C(=O)N2CCC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)CCCC1	78511533	HIHTYQAUPHXULY-HNNXBMFYSA-N	379.457	2.179	30	40	GEEB	
C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100972996	IXNKSPMRWVTCDG-DQDQKTFQSA-N	379.507	2.458	30	40	GEEB	
C=CCOc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1	219664447	JTCDYJRIOKFSNQ-UHFFFAOYSA-N	386.429	2.425	30	40	GEEB	
C[C@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)Cn1cnc(C#N)n1	590412637	DISIGHWLICZEPA-SMDDNHRTSA-N	379.342	2.157	30	40	GEEB	
C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1	2401475	KQAKDTBRXOPAPB-OEMOTLHWSA-N	393.442	2.381	30	40	GEEB	
COC(=O)C(C(=O)OC)[C@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[N+](=O)[O-]	4860403	YMLAXZBQLKQDKF-RDJZCZTQSA-N	385.372	2.261	30	40	GEEB	
N#Cc1cccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c1	4987753	HRBRGEFQHJLWFA-UHFFFAOYSA-N	383.414	2.164	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1	225490627	DYFJZQFIPXZFTG-HNNXBMFYSA-N	395.444	2.129	30	40	GEEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1ccc([N+](=O)[O-])cc1	3213064	HRSUAKDDZBRPOA-UHFFFAOYSA-N	395.400	2.062	30	40	GEEB	
C#CCNC(=O)c1ccccc1NC(=O)CN1C(=O)CSc2ccccc21	66287822	VZVHTJVPWVWIGF-UHFFFAOYSA-N	379.441	2.127	30	40	GEEB	
CCc1ncnc(N2C[C@H]3CN(c4nc5c(cc4C#N)COCC5)C[C@@H]3C2)c1F	1888869938	OHFAZJRKTSUHAP-HZPDHXFCSA-N	394.454	2.090	30	40	GEEB	
C#CCn1c(=O)n([C@H]2CCC(=O)N(C(=O)OC(C)(C)C)C2=O)c2ccccc21	2362803657	UVFFLHOHDXBCNR-HNNXBMFYSA-N	383.404	2.061	30	40	GEEB	
CCOC(=O)C(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CCCC3)CC1	20646643	NMLZFSNLZHNTPW-UHFFFAOYSA-N	384.480	2.167	30	40	GEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(O)c(OC)c1	103867861	ZNIOYZYOYNTXDT-HVESIFNPSA-N	387.388	2.452	30	40	GEEB	
CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34858790	CWQDAPXLGFQOPO-UHFFFAOYSA-N	388.449	2.203	30	40	GEEB	
CCOC(=O)c1csc([C@H](C#N)C(=O)[C@@H]2CSCN2C(=O)[C@@H](C)CC)n1	72310895	DMYATRKDCKYIEE-LOWVWBTDSA-N	395.506	2.444	30	40	GEEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1	3515230	ZTORGISFLKECSG-UHFFFAOYSA-N	385.376	2.009	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101317932	RKNQVTJVGAUYLZ-JYVMPSJGSA-N	396.490	2.063	30	40	GEEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O	409132569	KRODICRTMWUGKU-MDWZMJQESA-N	394.811	2.369	30	40	GEEB	
C=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	1540293875	FROWNCZYBGSWER-UHFFFAOYSA-N	390.443	2.346	30	40	GEEB	
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c(O)n[nH]c2C[C@@]1(C)O	4908847	COPILRVWRJGMFN-RIFZZMRRSA-N	388.420	2.004	30	40	GEEB	
N#CCc1ccc(OC[C@@H](O)CN2CCN(CCOc3ccccc3)CC2)cc1	25231097	PZBKTPWIBFZNKI-NRFANRHFSA-N	395.503	2.189	30	40	GEEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCO2	5813011	PKFCKCUYTGLICI-LBPRGKRZSA-N	395.371	2.451	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1	32814179	BKWHQHBQVWOYFR-UHFFFAOYSA-N	385.445	2.303	30	40	GEEB	
Cc1nc(-n2cccc2)sc1C(=O)NCC#CCOc1ccccc1C(N)=O	90743665	COSWPFANNDYHQV-UHFFFAOYSA-N	394.456	2.153	30	40	GEEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1	2407841	XBKPVTBQBHBTJZ-WYMPLXKRSA-N	399.414	2.218	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102619863	UHKSXECUZKIXPK-GROYHEBESA-N	396.355	2.410	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(OC)cc2)C2CC2)cc1	12911219	PFJYMAFSHVZHLF-UHFFFAOYSA-N	398.484	2.412	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1	7801701	USTCCPAJZSCTRA-OAQYLSRUSA-N	387.480	2.312	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C1=O	8135753	GWTSXPLIQXHOHW-UHFFFAOYSA-N	394.427	2.458	30	40	GEEB	
C=CCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1	8271313	JAFPNKDLNRCNIW-HNNXBMFYSA-N	386.477	2.025	30	40	GEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)ccc1O	5489781	KCCJQDZLTYWHCM-SELCWUDQSA-N	397.383	2.297	30	40	GEEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)c2ccco2)CC1	12980976	IWZIPJLPNNUSHR-UHFFFAOYSA-N	378.388	2.442	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1	40130587	HKJATBXUGXJHIO-UHFFFAOYSA-N	397.456	2.239	30	40	GEEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(O)c(OC)c1	103867854	ZNIOYZYOYNTXDT-GROYHEBESA-N	387.388	2.452	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1	104082599	PCYQGPKOWASAGK-HVESIFNPSA-N	382.372	2.317	30	40	GEEB	
COc1cc(N2CCCC2)c(OC)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403637	AHNTUIKTGSZFJL-WZBLMQSHSA-N	395.459	2.445	30	40	GEEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1O	59139897	SUJFJGZFZUDPAG-UHFFFAOYSA-N	395.278	2.482	30	40	GEEB	
N#CCCN(C(=O)CSc1nnc(-c2cccnc2)n1N)c1ccccc1	3405148	FMNQJJPPVPKZDL-UHFFFAOYSA-N	379.449	2.093	30	40	GEEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccncc1	408534077	LCVVXBMEYUOMQY-CYBMUJFWSA-N	387.193	2.446	30	40	GEEB	
CC(=O)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101258583	ZPJZNVUXPMEGSV-QDASYUEBSA-N	380.491	2.147	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(I)cc1	103912837	BTVWZSCSNIBUEP-LLDBYHESSA-N	392.196	2.432	30	40	GEEB	
CCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1	67896279	DMSIVWZIUDASNS-UYAOXDASSA-N	379.416	2.091	30	40	GEEB	biogenic,in-vitro
C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)NC(=O)NC	3433166	CPHKFJOHMXRSFU-NSHDSACASA-N	393.444	2.118	30	40	GEEB	
CN(c1ccccc1)c1ccc(/C=N\N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	38332450	DHQHDCIDNWBQBB-CCRNYGKSSA-N	388.449	2.473	30	40	GEEB	
CC(=O)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	13115556	ZPJZNVUXPMEGSV-PLDZJGDPSA-N	380.491	2.147	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccccc1)c1ccccc1	19932467	AGDGUZBFINILBQ-LJQANCHMSA-N	380.444	2.237	30	40	GEEB	
CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)c(C#N)c1C	72276904	CSXQLSHTSATELO-GFCCVEGCSA-N	375.450	2.302	30	40	GEEB	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	5231372	DHBPKBJWSJXPQW-HNNXBMFYSA-N	380.448	2.330	30	40	GEEB	
Nc1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2c1OCC(=O)N2	2694311	OLXDYJHSWUOSEA-UHFFFAOYSA-N	396.240	2.164	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc1	26992560	KNMMOOJNCLIDEA-UHFFFAOYSA-N	399.472	2.295	30	40	GEEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc2c(c1)OCO2	4635124	VNKYYWXEQZHMKJ-CPSHHHPTSA-N	393.395	2.386	30	40	GEEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)n1	6606166	UCSWRXPQGWVFNQ-CQSZACIVSA-N	392.458	2.035	30	40	GEEB	
C=CCSc1nnc(NC(=O)c2ccccc2N(C)S(C)(=O)=O)s1	142596870	GNXIATXHKIRCJW-UHFFFAOYSA-N	384.508	2.464	30	40	GEEB	
N#C[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242649022	RRMXYFUCHKMGMJ-ZACQAIPSSA-N	376.821	2.229	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)c(F)c2)CC1	252527797	DJKJHEQOJVTGCW-HAQNSBGRSA-N	394.403	2.295	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1F	2118678	DKELDRQVPOFOQT-OAHLLOKOSA-N	379.359	2.446	30	40	GEEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1	6585260	QZMHGOFJMWLUQI-UHFFFAOYSA-N	377.853	2.462	30	40	GEEB	
COc1ccc(C)cc1NC(=O)CNC(=O)COc1ccc(C#N)cc1OC	9438024	BOMFVIPBKSIGBQ-UHFFFAOYSA-N	383.404	2.018	30	40	GEEB	
CCOc1cccc([C@@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)c1	10339274	GZHOWWZTADXTKH-QGZVFWFLSA-N	396.443	2.049	30	40	GEEB	
NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1	17078280	XOPRNAGVIMYZJE-CIAFOILYSA-N	383.429	2.016	30	40	GEEB	
CCOC(=O)/C(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)=C(\C)N	100167727	BAVHAUPPFPOMDI-GXDHUFHOSA-N	378.429	2.078	30	40	GEEB	
N#CC1(C(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)CCCCC1	108366869	YIDAKNJLQMDYJZ-RBUKOAKNSA-N	380.492	2.176	30	40	GEEB	
COc1cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)cc(OC)c1OC	670417514	HVBHHTRQPCTUME-UHFFFAOYSA-N	384.417	2.408	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	5567048	GYVXFQQQJCYEAG-PZCQKYJSSA-N	391.221	2.391	30	40	GEEB	
N#Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1	58197224	KDDQOQVGWKVTNR-FQEVSTJZSA-N	377.444	2.287	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CC1	101313875	SOSRZSUIANZWSB-PTTFWAKNSA-N	388.873	2.491	30	40	GEEB	
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccncc3)CC(=O)N21	2106265	DPNHUTYZFVDCFX-AMAFCZHPSA-N	387.443	2.428	30	40	GEEB	biogenic
Cc1cnc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cn1	6542333	VXNFDBSMRVPWHC-UHFFFAOYSA-N	387.465	2.288	30	40	GEEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nnc1-c1ccccc1OC	9501968	XLJVZWPBUTXHKA-AWEZNQCLSA-N	388.493	2.479	30	40	GEEB	
C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	20795578	YWNDPKDKGQOYAC-FPTDNZKUSA-N	388.427	2.303	30	40	GEEB	
Cc1cc(O)c(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1C	23408562	SQLWEGMRJFRJBB-UHFFFAOYSA-N	385.489	2.387	30	40	GEEB	
C=CCNC(=S)NNc1oc(-c2ccccc2)nc1P(=O)(OC)OC	27026568	SHBIPMIPJSVFPS-UHFFFAOYSA-N	382.382	2.430	30	40	GEEB	
CCOC(=O)[C@H]1CCCCN1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C	60292485	YCDYHXLYIQOMRQ-QGZVFWFLSA-N	383.452	2.095	30	40	GEEB	
CC(NCCN1CCN(C(=O)c2ccccc2)CC1)=C1C(=O)CC(C)(C)CC1=O	101392059	AAAHYLMDAXHEQV-UHFFFAOYSA-N	397.519	2.266	30	40	GEEB	
CCCn1/c(=N\C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102920146	SRBZJCUZOQTTAF-XHPQRKPJSA-N	398.426	2.375	30	40	GEEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OC)c1OC	409390693	GPZSQQRVSXGVKB-LFIBNONCSA-N	393.399	2.494	30	40	GEEB	
CN1CCC(=NN(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)CC1	8091669	PADDPSSIGXAOAE-UHFFFAOYSA-N	386.548	2.370	30	40	GEEB	
C=C(Br)CNC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O	58407491	BPOWLFVNMWKOGE-QFYYESIMSA-N	386.290	2.148	30	40	GEEB	
CN(c1ccccc1)c1ccc(/C=N\N[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	38332447	DHQHDCIDNWBQBB-VUFYJBQKSA-N	388.449	2.473	30	40	GEEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3ccc(F)cc3)CC2)cs1	225470986	COIZGIRCGSHKIQ-UHFFFAOYSA-N	387.480	2.471	30	40	GEEB	biogenic,in-vitro
C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccsc2c1=O	8944730	AWFUGZFXZIQEJP-UHFFFAOYSA-N	380.495	2.360	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccsc1)c1ccco1	244983761	IQCBMRYDWTWTEE-LJQANCHMSA-N	381.413	2.204	30	40	GEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC	2247157	WWLVKRZGNMONCB-CQSZACIVSA-N	389.404	2.177	30	40	GEEB	
COc1cc(/C=N\N2CCN(c3ccccn3)CC2)cc(OC)c1OC(C)=O	4480043	CJZYBKWSYGEVCW-HMAPJEAMSA-N	384.436	2.180	30	40	GEEB	
CCc1ccc(CN(C)CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)cc1	29696396	CMQKGJIBWGOZTK-UHFFFAOYSA-N	381.480	2.198	30	40	GEEB	
C#CCN(Cc1ccco1)C(=O)NCCS(=O)(=O)Nc1ccc(C)c(F)c1	72276939	WGCHEXJIOMPTEU-UHFFFAOYSA-N	393.440	2.314	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	102735497	NSSNUYNGWYOSDN-SELCWUDQSA-N	399.422	2.213	30	40	GEEB	
C#CCn1c(C)c(/C=c2\sc3nc(C)c(C)c(=O)n3c2=O)c2cc(C)ccc21	409040678	UAISAQDKSHBWOT-ODLFYWEKSA-N	389.480	2.485	30	40	GEEB	
COC1=C[C@@H]2C3=C([C@@H](NC(C)=O)CCc4cc(OC)c(OC)c(OC)c43)[C@@H]2C1=O	1756103	VKPVZFOUXUQJMW-FHSNZYRGSA-N	399.443	2.276	30	40	GEEB	biogenic,in-vitro
C=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C)n1C1CC1	2792245	VAFKTCFMTYWLPH-UHFFFAOYSA-N	382.440	2.498	30	40	GEEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	22912796	AJLKFRCXOCHGSX-OAQYLSRUSA-N	393.487	2.051	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5377273	RKNQVTJVGAUYLZ-BAPHUIKESA-N	396.490	2.063	30	40	GEEB	
CN1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4)CC3)c2C#N)C1	408580496	BYIPWZYMFSSCBW-UHFFFAOYSA-N	395.532	2.368	30	40	GEEB	
C#CC(C)(C)NC(=O)Cn1nc(-c2cccs2)c(-c2cc(C)no2)cc1=O	72337304	IIQGVYZEVKVKSU-UHFFFAOYSA-N	382.445	2.463	30	40	GEEB	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C	22113882	QWAXOPIZKHXEOB-XPIZARPCSA-N	387.480	2.427	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1	34600717	FARNHWJISQHRJI-INIZCTEOSA-N	375.494	2.408	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1COc2ccccc2C1	35349172	XLJWPCUTFMLFCT-HNNXBMFYSA-N	399.472	2.347	30	40	GEEB	
Cn1cc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1C(N)=O	28244131	NLECTMBYSREBGV-UHFFFAOYSA-N	385.470	2.386	30	40	GEEB	
Cc1cc(C)c(C#N)c(N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1	25371423	UAQFVXPNIFXKAO-LJQANCHMSA-N	378.432	2.059	30	40	GEEB	
N#Cc1ccc(N2CCC[C@@H](NCc3cnc(N4CCOCC4)nc3)C2)c(F)c1	68991216	DUJPQGCPMKJOTM-GOSISDBHSA-N	396.470	2.083	30	40	GEEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cn2c(=O)n(C)c3ccccc32)n1	52778912	DNAYXVIMSVXXQW-UHFFFAOYSA-N	378.392	2.422	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101104067	UUVNNQNWWCJGFJ-IDNUSFOCSA-N	389.296	2.070	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313562	RSVQPNVZNKTLFV-UICBKRPASA-N	382.507	2.343	30	40	GEEB	
CS(=O)(=O)Cc1cccc(/C(O)=N/S(=O)(=O)Cc2ccc(F)cc2)c1	45099995	RGTDRSRRMJSDQY-UHFFFAOYSA-N	385.438	2.205	30	40	GEEB	
C=CCNC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1	22232453	KOTRNRHNSKRHSC-UHFFFAOYSA-N	392.452	2.473	30	40	GEEB	
Cc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1	30874881	RKJCDTVBLUHOIP-UHFFFAOYSA-N	378.885	2.303	30	40	GEEB	
CC(=O)N/C(=C\c1ccccc1)C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1	5206497	IFHYCNQWRHREMW-QLENYVDCSA-N	383.448	2.438	30	40	GEEB	
Cc1ccccc1-n1nnnc1SCc1nc2ccccc2c(=O)n1CC#N	3355343	CUWMJVWRANUPJS-UHFFFAOYSA-N	389.444	2.497	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)Cc1ccc(O)c(O)c1	96011694	ZINFJMBLCAMOFI-GFCCVEGCSA-N	393.447	2.309	30	40	GEEB	
C#CCn1c(=O)n([C@@H]2CCC(=O)N(C(=O)OC(C)(C)C)C2=O)c2ccccc21	2362803658	UVFFLHOHDXBCNR-OAHLLOKOSA-N	383.404	2.061	30	40	GEEB	
CCOC(=O)c1nn(-c2ccccc2C)c2nc(CC(C)C)c(C#N)c(=O)n12	1016940	QAMRSCZEWLPYGC-UHFFFAOYSA-N	379.420	2.436	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)c1	102884703	JLUQYZSTCGMKRZ-SELCWUDQSA-N	381.432	2.074	30	40	GEEB	
C#CCNC(=O)CNC(=O)Nc1cccc(C[S@](=O)C2CCCCC2)c1	72287026	DUSYBSXZURVIDL-AREMUKBSSA-N	375.494	2.139	30	40	GEEB	
CC(C)[C@@H](CC#N)OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2	72310791	MUIYCQUPHMSRGA-OAHLLOKOSA-N	381.450	2.493	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2C[C@@H]2c2cccc(OCC)c2)c1	95463194	IMWSBRSGTGFEOG-WOJBJXKFSA-N	398.484	2.283	30	40	GEEB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	218089461	DREXGHDAZDZRDN-DAYGRLMNSA-N	383.466	2.058	30	40	GEEB	
COC(=O)[C@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C(C)C	95941200	UMOMBRUUIJISCU-GOSISDBHSA-N	386.452	2.344	30	40	GEEB	
CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409356167	FIZKNUMXBJSMGE-UHFFFAOYSA-N	384.348	2.300	30	40	GEEB	
CC(C)c1noc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	27810554	UBEUOMJVYXCEMY-CQSZACIVSA-N	389.481	2.132	30	40	GEEB	
CC[C@@H]1CS/C(=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)N1	8480729	CMJWJPVQZPTRLO-LLVKDONJSA-N	389.930	2.463	30	40	GEEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	8127816	KSGHZVKXGZWXSY-ZHACJKMWSA-N	395.484	2.246	30	40	GEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccco1	6813934	CFAJMFQIBBMCBD-LFVOPCPISA-N	396.443	2.424	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c1	79016096	AHKGRIFWBOOVPE-INIZCTEOSA-N	394.493	2.097	30	40	GEEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccc([N+](=O)[O-])c2)C1=O	408533519	JZMXCBRKDWYERY-ZDUSSCGKSA-N	382.332	2.205	30	40	GEEB	
C=CCc1ccccc1OC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217435529	DVYHLTNLJQXMEO-SXLOBPIMSA-N	380.488	2.436	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	5377403	DLNYDZSUVYCYMQ-QCKMOMRKSA-N	398.506	2.105	30	40	GEEB	
CCOC(=O)[C@@]1(C)/C(=N/Nc2ccccc2OC)C(=O)C(=O)N1c1ccccc1	100085458	NGWLTDNOJSWSBD-MFTRDONSSA-N	395.415	2.401	30	40	GEEB	
C#CC(CC)(CC)NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	9153922	RJOCXLWUIYDXGJ-UHFFFAOYSA-N	387.505	2.156	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	32504780	UQEDODYSCXNKHR-JFYLHOEJSA-N	382.507	2.343	30	40	GEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C	101316683	TVTJNPYFKBLZBA-YTRIFDNDSA-N	382.507	2.058	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	105350917	LIYAUHWLYPEMEU-GNFYLKPWSA-N	396.490	2.063	30	40	GEEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(F)c1	2093262	FGLVICWNZYEQTE-LGWXCPLXSA-N	376.391	2.437	30	40	GEEB	
O=C1CSC(N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)=N1	4689877	MOMQRGBVWAMHAG-GIJQJNRQSA-N	384.373	2.367	30	40	GEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CC1	5307792	QEQWEPSMAXYXFG-AYGAQVIVSA-N	384.910	2.347	30	40	GEEB	
Cc1sc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C#N)c1C	4733103	DSJUUYWPHLVDKH-UHFFFAOYSA-N	375.431	2.020	30	40	GEEB	
COc1cc(C=NNC(N)=S)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408739370	VXQHVWGXYCCSTN-UHFFFAOYSA-N	391.365	2.471	30	40	GEEB	
Cn1cnc(CCNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)n1	553059193	COIQYSPYEQMZJA-UHFFFAOYSA-N	386.887	2.306	30	40	GEEB	
COc1ccc2nc(NCCNC(=S)NC[C@H]3CCCO3)c(C#N)cc2c1	35312334	BXMSIRYXQGFGJC-MRXNPFEDSA-N	385.493	2.170	30	40	GEEB	
CN1/C(=C\c2ccc(N3CCOCC3)s2)C(=O)c2ccccc2S1(=O)=O	32046763	PLLJTBJIQLQZCX-QINSGFPZSA-N	390.486	2.443	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5322658	BNTCZYKTRORYHC-PFANNTFUSA-N	396.534	2.338	30	40	GEEB	
CN1CCS/C1=N\c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	6114294	AODHWLPILZJZKD-PEZBUJJGSA-N	375.903	2.027	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	32508397	JDWCACXJUCVHIU-WPIBOPBSSA-N	382.507	2.487	30	40	GEEB	
C/N=C1/S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C(=O)N1C	408851123	IQDQQJDFMPXBLN-JKUQNHOPSA-N	384.841	2.432	30	40	GEEB	
CN(C)CCNC(=O)c1csc(Nc2cccc([C@H]3CCCN3CC#N)n2)n1	585293166	CWBNAQXIMMOOIO-MRXNPFEDSA-N	399.524	2.234	30	40	GEEB	
C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)NC1(C#N)CCCCC1	48374802	ZUBKCLDIPUCQOL-HNNXBMFYSA-N	377.510	2.426	30	40	GEEB	
CC/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1CC	4071091	CCGZTVRJMUHQJS-WPCFGXOUSA-N	380.426	2.272	30	40	GEEB	
N#Cc1ccc(C2(NC(=O)Nc3cnn(-c4ncccn4)c3)CCOCC2)cc1	528997216	WKRSWHSZMJMZJZ-UHFFFAOYSA-N	389.419	2.361	30	40	GEEB	
COc1ccc2c(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3CCO)c[nH]c2c1	32059994	XZNYLCBLHTVOAH-ZDLGFXPLSA-N	398.440	2.397	30	40	GEEB	
N#Cc1ccccc1OC[C@H](O)CNCc1ccccc1CN1CCC(O)CC1	600730506	PUDQBEWITXYTIS-JOCHJYFZSA-N	395.503	2.044	30	40	GEEB	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1	17143125	HVQDQWUZCUOXAF-WFMCAJBGSA-N	376.350	2.481	30	40	GEEB	
O=C1CCCC2=C1[C@H](c1ccccc1)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673817	IADRGPYDLIUPDZ-INIZCTEOSA-N	378.432	2.171	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2ccc(I)cc2)C(=O)NC1=S	408902562	KAMNDDOJWVEHHN-DHZHZOJOSA-N	398.225	2.104	30	40	GEEB	
CNS(=O)(=O)c1ccc(/C=C/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1	84160228	PZHKIBPIVJEPIR-KPKJPENVSA-N	394.474	2.262	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)Cc2ccc3c(c2)OCO3)CC1	253394246	AYFJFCVBBCYUHF-SHTZXODSSA-N	380.404	2.126	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1	5799874	GXSDLCPZPMWEJV-SELCWUDQSA-N	381.432	2.074	30	40	GEEB	
CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(C)N1	7716568	BGYUDJQNVXTGRP-OALUTQOASA-N	385.427	2.103	30	40	GEEB	
N#Cc1cccnc1N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1	70922373	LBSRLMZCFMTUCY-UHFFFAOYSA-N	388.468	2.428	30	40	GEEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12	35361883	UMIIIYBLSXDHMJ-ASZLNGMRSA-N	381.538	2.467	30	40	GEEB	
O=[N+]([O-])c1cccc(/C=N\N2CCN(/N=C/c3cccc([N+](=O)[O-])c3)CC2)c1	17422525	CWEHKNGBRVUIRN-LRVMPXQBSA-N	382.380	2.489	30	40	GEEB	
CC(=O)NC1=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc2C1=O	4184282	CBWCMDQHOHYNBE-UHFFFAOYSA-N	393.418	2.375	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2F)n(C)c1=O	8725049	CYEPKCHGSDNHFC-UHFFFAOYSA-N	396.426	2.008	30	40	GEEB	
COC(=O)c1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1	70929195	HMTNCSBOACPVLY-UHFFFAOYSA-N	378.432	2.386	30	40	GEEB	
CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccnc1	6107483	AADHKOOUSFGWJX-UHFFFAOYSA-N	379.445	2.245	30	40	GEEB	
O=S(=O)(/N=C(\O)CCOCC(F)(F)F)c1ccc2c(c1)OCCCO2	48536361	FOISCCGFAPFPLO-UHFFFAOYSA-N	383.344	2.462	30	40	GEEB	
COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1	4426079	NTOJYVJVZMXQAU-UHFFFAOYSA-N	399.410	2.263	30	40	GEEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1C[C@@H]1CCCO1	33175304	GMRMFTSOIOPUNX-NSHDSACASA-N	386.437	2.074	30	40	GEEB	
C#Cc1cccc(NC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)c1	48253741	YBLWBJHCXJURKP-SFHVURJKSA-N	379.416	2.167	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1	102562557	QQXGANUYFAPABL-UYTDBDHRSA-N	391.420	2.318	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	225805146	CWSWJIDAFFIHLV-LLVKDONJSA-N	399.259	2.497	30	40	GEEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)C(=O)O1	3547010	LFPSPQYCKBXERX-ROUKRRSUSA-N	392.411	2.300	30	40	GEEB	
C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1	6316857	VCMUOKYWTOUKPZ-UHFFFAOYSA-N	391.405	2.320	30	40	GEEB	
O=C1CCCC2=C1[C@H]([C@H]1CC=CCC1)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673885	YCNGXWDMRAZQKW-BBRMVZONSA-N	382.464	2.479	30	40	GEEB	
COCCNC(=O)CN1CCN(Cc2ccc(-c3ccccc3C#N)cc2)CC1	22933596	GFTWMIIMUXEMOQ-UHFFFAOYSA-N	392.503	2.105	30	40	GEEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCc3ccco3)c(=O)c21	72335369	UVWSIPMYHRCUEQ-UHFFFAOYSA-N	380.404	2.391	30	40	GEEB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCO)C(=O)Nc1ccccc1C#N	3443988	PFZLEAOGCJQFNI-ZDUSSCGKSA-N	394.456	2.380	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(F)cc2)n(C)c1=O	13541268	OXONVRVSUUFOJR-CYBMUJFWSA-N	383.427	2.400	30	40	GEEB	
COc1ccc(OC)c(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)c1	6809421	UATDRMRCNYQBGK-UHFFFAOYSA-N	388.383	2.196	30	40	GEEB	
COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3N3CCCN23)cc1	100165890	LIRWCOCGFMKMCY-UFYCRDLUSA-N	388.427	2.102	30	40	GEEB	
Cc1c(/N=C2/C(=O)N(CC(=O)O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	100270946	INSIDNHFTIQBOK-ZBJSNUHESA-N	390.399	2.036	30	40	GEEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	13726424	QRMPYPWIRKZFDX-SFHVURJKSA-N	399.422	2.369	30	40	GEEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC	408900918	ABLGFKHEVQTKDS-FOWTUZBSSA-N	396.468	2.248	30	40	GEEB	
COc1ccc([C@H](CC(=O)Nc2ccc(CC#N)cc2)NS(C)(=O)=O)cc1	225953635	OIGDJVXHWZJZHY-SFHVURJKSA-N	387.461	2.380	30	40	GEEB	
CCOC(=O)C1=C(/C=N/Nc2nc(C)cc(C)n2)NC(=O)N[C@H]1c1ccccc1	8277495	KUAWLHYJIMYRRK-RYFGYPJOSA-N	394.435	2.362	30	40	GEEB	
COc1ccc(C(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1F	7674149	QBUITVJRTOMBHR-UHFFFAOYSA-N	386.379	2.370	30	40	GEEB	
N#Cc1ccsc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1	20493970	ICRUZHJKLWLMOB-UHFFFAOYSA-N	384.461	2.105	30	40	GEEB	
C#CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC	59139781	LLFXWPAPDRUICT-UHFFFAOYSA-N	392.864	2.349	30	40	GEEB	
COc1ccccc1[C@@H](C#Cc1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O	9133939	ALRPKQYJWPSZFJ-QGZVFWFLSA-N	376.412	2.497	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(O)c(C(=O)O)c3)C(=O)NC2=S)cc1	408761954	ITRSQKGDDSAFKR-UMXKZIAQSA-N	397.412	2.165	30	40	GEEB	
CCS(=O)(=O)c1ccc(/C(O)=N/S(=O)(=O)c2cccc(C#N)c2)cc1	64100178	SNJNZMNGQZJVRL-UHFFFAOYSA-N	378.431	2.045	30	40	GEEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCOc2cccc([N+](=O)[O-])c2)C1=O	40116380	AWGCFKYGAHVKPG-LJQANCHMSA-N	380.360	2.312	30	40	GEEB	
Cc1cnc(CCNC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c(C)c1	594242595	SVDJQCPHGYIREA-HXUWFJFHSA-N	391.475	2.213	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COC)S[C@H]2CS(=O)(=O)C[C@H]21	101317149	RNQUVRDZQZXEGI-YPWSZFOLSA-N	396.534	2.059	30	40	GEEB	
COc1ccccc1C/N=C\[C@@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408534381	LSGMLSIAWMTOFZ-LQFJMUIISA-N	381.388	2.174	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1	252514474	CONRJKJBMFCFFL-QWFCFKBJSA-N	399.424	2.428	30	40	GEEB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3353953	GNLXBQGSTLEIGJ-NRFANRHFSA-N	376.416	2.440	30	40	GEEB	
COc1ccc(/C=N/[C@@H]2CS(=O)(=O)C[C@H]2/N=C/c2ccc(OC)cc2)cc1	5675694	VUZPQNMRHNKQIV-DNYABZFUSA-N	386.473	2.407	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@H]2c2cccnc2)cc1	19553006	LREBJRYUCMRWDM-KRWDZBQOSA-N	382.372	2.143	30	40	GEEB	
COC(=O)c1ccccc1NC(=O)CN1CCCN(c2ccccc2C#N)CC1	48375143	NTGDTSAULPUEOG-UHFFFAOYSA-N	392.459	2.496	30	40	GEEB	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1	252523036	BRGBEQWXVUCGMI-XMDUPGNXSA-N	394.431	2.383	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	409085948	UARTTXCURCXKDH-ZEXYREEGSA-N	394.427	2.016	30	40	GEEB	
N#Cc1cnc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c(Cl)c1	60372228	XQLLUSFLTUCGLB-UHFFFAOYSA-N	380.839	2.165	30	40	GEEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccccn4)CC3)c2c1	36360604	HZVQKGTVOILYFU-HXUWFJFHSA-N	391.431	2.413	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(C)cn23)n(C)c1=O	4386366	JEGVWXJWJIYQRB-UHFFFAOYSA-N	393.447	2.422	30	40	GEEB	
N#Cc1c(CCCNC(=O)c2cc(C3CC3)nn2-c2ccccc2)n[nH]c1N	8135090	MENYEMDCCUXAOG-UHFFFAOYSA-N	375.436	2.289	30	40	GEEB	
COCCCn1c(=C(C#N)C#N)s/c(=C\c2cccc(Cl)c2Cl)c1=O	96793349	HKIVZYCLAQSWBA-ZSOIEALJSA-N	394.283	2.280	30	40	GEEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225636408	DREXGHDAZDZRDN-IIDMSEBBSA-N	383.466	2.058	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccco1)c1cccs1	238848469	IWVQBHVHIDXWJI-LJQANCHMSA-N	381.413	2.204	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CC1	101304103	QEQWEPSMAXYXFG-QJGXAYKQSA-N	384.910	2.347	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2OC)NC(=O)N1	101444057	PLKVIGZQEJFDSV-KRWDZBQOSA-N	396.399	2.368	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(C(=O)O)c1	23990474	XLNVMHYJMVONCY-UHFFFAOYSA-N	378.381	2.241	30	40	GEEB	
CCN(CC(=O)Nc1cccc(C#N)c1)CC(=O)Nc1ccc2c(c1)OCCO2	7907242	NBCSTXHPZHHDDM-UHFFFAOYSA-N	394.431	2.229	30	40	GEEB	
COc1cc([C@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)ccc1O	18222353	QRBQBLLISAKHSB-AWEZNQCLSA-N	388.383	2.231	30	40	GEEB	
CN1CCN(C2(CN/C=C3\C(=O)Oc4ccccc4C3=O)CCCCC2)CC1	1547200858	LSRIUTHWFATRGI-SDXDJHTJSA-N	383.492	2.212	30	40	GEEB	
COc1cc(C(=O)Nc2cccc(OCC#N)c2)cc(Cl)c1OCC(N)=O	40145469	ILJKXMKRKZWQFN-UHFFFAOYSA-N	389.795	2.367	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2Cc3ccccc3C2)n1	225924592	CQVRWUKOKCRLGH-UHFFFAOYSA-N	396.520	2.306	30	40	GEEB	
C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c1	31807203	XLVHWDYLMMRYEM-HNNXBMFYSA-N	399.414	2.333	30	40	GEEB	
CCOC(=O)NC1=C(C(=O)OCC)C(=O)[C@@]2(CC(C)=C(C)C[S@@]2=O)S1	4643002	WUFYYNPENPFWFP-IVCQMTBJSA-N	387.479	2.008	30	40	GEEB	
CO[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)C[C@@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O	25667074	BOUYGJIIMJDEAX-QWFUGVESSA-N	398.477	2.218	30	40	GEEB	
[O-][n+]1cc(/C=N/N=C/c2cc(Br)ccc2O)[n+]([O-])c2ccccc21	102317725	PQDPSLBXEAOWEV-GCBPPVMSSA-N	387.193	2.028	30	40	GEEB	
CC1(C)NC(=O)N(C[C@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O	864178	WFQWWHMRNUXVGT-KRWDZBQOSA-N	379.416	2.295	30	40	GEEB	
N#Cc1cccc(NC(=O)CN2C(=O)C[C@@H](c3ccccc3[N+](=O)[O-])NC2=O)c1	12727774	YJOQBFKUTWGJSY-HNNXBMFYSA-N	393.359	2.088	30	40	GEEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(C#N)cc1	5407786	IGTWOKSPPRVXBR-QGZVFWFLSA-N	386.477	2.003	30	40	GEEB	
Cc1noc([C@@H]2CC[C@H](CN(Cc3ccc(F)cc3C#N)S(C)(=O)=O)O2)n1	548663285	GIUAUYXHKSDFMI-CVEARBPZSA-N	394.428	2.071	30	40	GEEB	
Cc1cc(C)n2nc(CCCNC(=O)Nc3ccc(N(C)C)nc3)c(C#N)c2n1	40146001	JLMWTEZHOPDDNE-UHFFFAOYSA-N	392.467	2.433	30	40	GEEB	
CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	223020942	MYXDZTURVVPYPG-UHFFFAOYSA-N	391.474	2.414	30	40	GEEB	
CSc1ncc(C#N)c(N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)n1	2298050248	VZRVRGHXJJSMFY-UHFFFAOYSA-N	394.382	2.337	30	40	GEEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1	3838668	YMLMDCKVUGSVTN-DSKINZAPSA-N	395.507	2.212	30	40	GEEB	biogenic,in-vitro
C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	5268014	LTAGUYOTAQUQDI-CSIMIJJJSA-N	378.519	2.292	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccco1	8914572	BFXFFEYVWUESOB-GHNGSUTGSA-N	382.416	2.034	30	40	GEEB	
COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	27064936	HNTAUTGGBMWIDB-UHFFFAOYSA-N	399.472	2.480	30	40	GEEB	
C=C(C)CNC(=S)N/N=C\c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	33415323	LRMUJDSQWXLDCI-IUXPMGMMSA-N	391.482	2.249	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	36638729	QXEBKRBTKHHLFW-ZFYPWPBMSA-N	382.507	2.343	30	40	GEEB	
CCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1	36640491	YWIJOSWAUWMZBZ-MTJSOVHGSA-N	398.467	2.314	30	40	GEEB	
COC(=O)c1sc(S(=O)(=O)/N=C(\O)C=C(C)C)c(C(=O)OC)c1C	42346534	WDIHENHYJPJQAQ-UHFFFAOYSA-N	375.424	2.241	30	40	GEEB	
CN(C)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101299903	ANAUNPNCZCKBAK-YKHTYXQRSA-N	395.550	2.400	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CC1	101313884	SOSRZSUIANZWSB-INGRWJPNSA-N	388.873	2.491	30	40	GEEB	
CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1ccc(C#N)cc1	7015828	PWKSZVYQKSSRJD-OAQYLSRUSA-N	375.384	2.210	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)c(C)n1	13685513	LSZMFNXDJVQUHB-SFHVURJKSA-N	395.463	2.018	30	40	GEEB	
CCN(CC)c1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1	32170328	FWQWYRYQURXPDL-UUYOSTAYSA-N	388.447	2.450	30	40	GEEB	
N#Cc1cccc(CN2CC[C@]3(COCc4c3n[nH]c4C(=O)NC3CCC3)C2)c1	306134672	NVBMEBOZOJPKOP-JOCHJYFZSA-N	391.475	2.238	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O	7325458	SEUNYTYHSXJAAM-UHFFFAOYSA-N	399.472	2.312	30	40	GEEB	
COc1cc(Br)c(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1O	25638465	QOWRPIIQMGEATP-BWPKMQGJSA-N	381.178	2.392	30	40	GEEB	
C#CCN1CCCC[C@H]1C(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1	48332506	TUULWUXMRLGJRK-NRFANRHFSA-N	399.510	2.477	30	40	GEEB	
O=C(CSc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1)NO	4270242	QDGSUKFUZZISSY-UHFFFAOYSA-N	392.441	2.086	30	40	GEEB	
C=CCNc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)CC(C)(C)C2	20801822	MXKHEHQWZYDZRU-UHFFFAOYSA-N	393.495	2.346	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCC3)nnc12	3590564	MEGVABDHSJEMCO-UHFFFAOYSA-N	383.477	2.381	30	40	GEEB	
N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	7769274	APUKPEVZZWGARD-UHFFFAOYSA-N	385.445	2.360	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@@H]2c2ccccn2)cc1	19972749	GBYJMEXEBZOARH-QGZVFWFLSA-N	382.372	2.143	30	40	GEEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	169690727	GYVXFQQQJCYEAG-WFFGKEFWSA-N	391.221	2.391	30	40	GEEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21	2493127	DZMGEAWDGWKILR-GOSISDBHSA-N	385.217	2.285	30	40	GEEB	
C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@H]1C[C@@H]2CC[C@@H]1C2	102831336	CXUGMFGLTXNNSA-GZOSKZMVSA-N	375.494	2.265	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc([N+](=O)[O-])c1O	409179393	MJRPYGFJACWWHU-CZPKMVNUSA-N	385.376	2.230	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)c(OCC)c2)n[nH]c1=O	79106719	PVXCSRAGOMXJAU-UHFFFAOYSA-N	378.454	2.286	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(C)(=O)=O	409123715	HPWVBMRXOPTCMV-UHFFFAOYSA-N	387.461	2.007	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1	248266058	OHALYXYAEXAWNI-GMMBFLMDSA-N	382.460	2.478	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(c5cccnc5C#N)C[C@H]4C3)ncn2)n1	2086865364	QAIJZQNTEBOHEH-IRXDYDNUSA-N	386.463	2.118	30	40	GEEB	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\C=C/c2ccccc2[N+](=O)[O-])cc1	17143124	HVQDQWUZCUOXAF-LQVNREHBSA-N	376.350	2.481	30	40	GEEB	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCSCC2)c1	20462772	HNYGEYRGZOOJPP-CMKODMSKSA-N	399.564	2.439	30	40	GEEB	biogenic,in-vitro
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	32508330	LFLWNWNENADMJF-NHYXNVPJSA-N	382.507	2.092	30	40	GEEB	
CC[C@@H](C)C(=O)OCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	47312391	CLKUDWQAZBBIRE-CYBMUJFWSA-N	386.408	2.044	30	40	GEEB	
Cc1ccc(-c2nc(CCNc3c(C#N)c(=O)n(C)c(=O)n3C)cs2)cc1	58178042	XRDPENMCFXKNIL-UHFFFAOYSA-N	381.461	2.042	30	40	GEEB	
CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)CC1	58211157	IOPVCUGTNPHMGH-KRWDZBQOSA-N	375.494	2.217	30	40	GEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC#N	409404416	LFABDHSVRGUZKJ-STEAMIEHSA-N	391.427	2.467	30	40	GEEB	
COc1ccc(-n2nnnc2SCC(=O)Nc2ccc(CC#N)cc2)cc1	7912051	XPKRRCKIPQGODW-UHFFFAOYSA-N	380.433	2.468	30	40	GEEB	
C#CCOc1c(CC=C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC	59140009	RVDWVMHXVRXUDS-UHFFFAOYSA-N	398.484	2.425	30	40	GEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccc(F)cc1	5209031	CRFJAZYEDCRXOG-SSDVNMTOSA-N	392.394	2.057	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OCC	16741098	RPZPKWWWUBSXCB-QCKMOMRKSA-N	382.507	2.487	30	40	GEEB	
O=C1C=C/C(=N\Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc21	100846335	AMGIQDBUIBWLLA-ZBJSNUHESA-N	397.456	2.276	30	40	GEEB	
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]12	4428388	UPQZFJLURANFLH-DZDRLISQSA-N	376.493	2.028	30	40	GEEB	
COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1cccc(C#N)c1	12201687	LUWCISOWNLGMEH-UHFFFAOYSA-N	385.401	2.021	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2nc3ccccc3s2)cc1	5427151	KBVZWZJXINTQFO-UHFFFAOYSA-N	387.442	2.190	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1)c1cccs1	9244014	ISVNCFQAAYJQIC-INIZCTEOSA-N	389.429	2.041	30	40	GEEB	
C=CCN(C(=O)CCn1cnc2c(cnn2C)c1=O)c1nc2ccccc2s1	32881920	ZJMBGDIBOOTRNL-UHFFFAOYSA-N	394.460	2.349	30	40	GEEB	
N#CC1(NC(=O)CNc2ccccc2C(=O)N2CCC[C@H](O)C2)CCCCCC1	59803027	YDRHZFNPDNZYCF-KRWDZBQOSA-N	398.507	2.428	30	40	GEEB	
C[C@H](NC(=O)CON=C1CCN(C(=O)[C@@H]2CCCO2)CC1)[C@H]1C[C@H]2CC[C@H]1C2	106143524	BAESRSNBIUDXMB-FYAJOAKPSA-N	391.512	2.101	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(C)n1	102751355	OLADHBXCMCDABO-IBOXJLQUSA-N	386.477	2.138	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@H](C(=O)c3cccs3)[C@@]12C#N	105106574	WGCCAMKQQJNVJK-BHYGNILZSA-N	398.448	2.430	30	40	GEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	408576635	XXAKOFFIZOZCRD-YYKCRFIFSA-N	377.400	2.267	30	40	GEEB	
CN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OCc1ccccc1	601014357	UCUPEBGQNDCXCS-UHFFFAOYSA-N	385.273	2.451	30	40	GEEB	
COc1cc(/C=N/n2c(O)nc3c([nH]c4ccccc43)c2=O)cc(OC)c1O	8742566	VMAWCMPUCCJURC-AWQFTUOYSA-N	380.360	2.188	30	40	GEEB	
CCOc1c(OC)cc(CNS(=O)(=O)c2cccc(C#N)c2)cc1OC	58192784	HJXOHVFSKMSBIH-UHFFFAOYSA-N	376.434	2.453	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCCn2cnc3ccccc32)c1	8174445	YSUNHTKQDYSMQF-UHFFFAOYSA-N	398.488	2.321	30	40	GEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1sccc1C	4291693	IJSOQVHIJDNCOL-ZDUSSCGKSA-N	387.461	2.015	30	40	GEEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1O	5409034	YVOHQSOVDJRZEZ-GOSISDBHSA-N	383.400	2.280	30	40	GEEB	
CN(C(=O)C[C@H](NC(N)=O)c1cccc(Br)c1)C1(C#N)CCC1	95377685	NYOUBJZDGXVEBL-ZDUSSCGKSA-N	379.258	2.453	30	40	GEEB	
C#CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OCC	408831467	ZQZDJNAICLYWTG-UHFFFAOYSA-N	376.796	2.185	30	40	GEEB	
CN(C)c1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	19961569	CTWLNNYAAKOPQH-HZPDHXFCSA-N	392.463	2.050	30	40	GEEB	
C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1C1CC1	23222799	KTTHHDDTRSYKLP-AWEZNQCLSA-N	386.477	2.390	30	40	GEEB	
N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(Br)cc2)n1	13683896	WYHUOAPUTIIPIK-QGMBQPNBSA-N	377.271	2.393	30	40	GEEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@@]21C(=O)Nc2ccc(Cl)cc21	5451396	VUNZYELLGJTIJV-ZFCANOHDSA-N	387.867	2.293	30	40	GEEB	
C[C@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)O	4786030	DQGDQFUBRHYBDN-NSHDSACASA-N	377.466	2.206	30	40	GEEB	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)N2C[C@@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)n1	580526956	XDCPWASVZCXLTH-XJNFMUPTSA-N	381.823	2.814	30	40	GEEB	
CN(C)c1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	19961573	CTWLNNYAAKOPQH-CVEARBPZSA-N	392.463	2.050	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1	5972138	YIBKVIPNWLPFEA-LJQANCHMSA-N	388.424	2.406	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccc(F)cc2)n(C)c1=O	8725039	DOLJNYFMUYTNGA-CYBMUJFWSA-N	396.426	2.179	30	40	GEEB	
CN(CC(=O)Nc1ccccc1OC(F)F)S(=O)(=O)c1cccc(C#N)c1	32936852	STPIVXLKPAPQRD-UHFFFAOYSA-N	395.387	2.419	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@H]1[C@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C	100364794	POZMUPUNEIKAIE-KJOVKWNASA-N	383.553	2.313	30	40	GEEB	
COc1ccccc1C/N=C/[C@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408534382	LSGMLSIAWMTOFZ-OMBDHMDGSA-N	381.388	2.174	30	40	GEEB	
CC(C)OC(=O)COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1	409356099	DYRLJCQJHDVYNS-UHFFFAOYSA-N	381.388	2.315	30	40	GEEB	
Cn1nc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n(-c2ccccc2)c1=O	77100589	CNVISKCPKITYGX-GOSISDBHSA-N	387.443	2.462	30	40	GEEB	
N#Cc1cc2c(nc1N1CCC(Cn3nc4c(cc3=O)CCC4)CC1)CCC2	585501938	FLKSGGHXXYPLDL-UHFFFAOYSA-N	375.476	2.404	30	40	GEEB	
CCOc1ccc(CC(=O)C2=C(NCC(=O)O)CCCC2=O)cc1OCC	1421803	PVNVJPINRLCFFZ-UHFFFAOYSA-N	375.421	2.277	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	36638733	IQPWPIBQQONSPO-PRSZSOJNSA-N	384.498	2.469	30	40	GEEB	
CCN=c1cc(C)nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)[nH]1	1888879595	WTENJQGVPRURQN-UHFFFAOYSA-N	377.496	2.111	30	40	GEEB	
CCOC(=O)c1c(O)n(/N=C/c2ccccc2)n[n+]1CC(=O)c1ccc(C)cc1	33436106	BDYDURKNFFDORT-LPYMAVHISA-O	393.423	2.126	30	40	GEEB	
COc1cccc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1OC	39516850	JGXUBFFCZRGIKO-UHFFFAOYSA-N	383.448	2.472	30	40	GEEB	
C=CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	101225102	SZOFLSJRKLCEAJ-KRGDBVFUSA-N	384.910	2.166	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)CC1	252571684	YJVMUYKBXLNROK-HDJSIYSDSA-N	376.413	2.156	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)C[C@H](O)[C@@]3(C)[C@H]1C2	514287899	HOYDSWRNOPSBBD-ZGOCWUCHSA-N	380.481	2.054	30	40	GEEB	biogenic,in-vitro
Cc1ccc(-n2nnnc2C/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	8648628	GWVJDUXXVONJBY-RQZCQDPDSA-N	382.340	2.428	30	40	GEEB	
COCCNC(=O)CSc1ccccc1C(=O)NCC#Cc1ccccc1	32904663	HUKSDPLCOZFLCE-UHFFFAOYSA-N	382.485	2.323	30	40	GEEB	
N#Cc1cccc(OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1	6852036	DIFTXUBMKJUKAR-HNNXBMFYSA-N	395.440	2.325	30	40	GEEB	
NC(=O)Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21	34807639	MOOZHMDRHLHZJT-UFWORHAWSA-N	382.336	2.389	30	40	GEEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(N(C)C)cc3)c(=O)[nH]c12	5164430	QDXCMSPNZWQPJM-SRZZPIQSSA-N	377.404	2.128	30	40	GEEB	
C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1	19016069	SYLIWXQCDWRORE-WOJBJXKFSA-N	384.501	2.263	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1	1888882070	VFBIGQFKZRBICQ-UHFFFAOYSA-N	382.367	2.139	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)N2NN=NC2=N1	1104780	RGQYWEQOJIRFTB-MRXNPFEDSA-N	377.360	2.300	30	40	GEEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2323940	NPGIUMUGNVCOMA-INIZCTEOSA-N	380.496	2.295	30	40	GEEB	
C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	5268043	LTAGUYOTAQUQDI-IEAPLQLESA-N	378.519	2.292	30	40	GEEB	
COC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)S1	6408982	SQJUZZBNHWEHDT-ZANVPECISA-N	385.873	2.300	30	40	GEEB	
C/C(=N/Nc1nc(SCC(=O)OC(C)C)n[nH]1)c1ccc2c(c1)OCO2	6884018	RVRXWLYOCLFBMR-ZDLGFXPLSA-N	377.426	2.413	30	40	GEEB	
COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccnc1	12566233	ATBWFZLYWKXDCY-UFFVCSGVSA-N	379.376	2.147	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13571727	MMWRZDCCINNHPR-MAUACMKFSA-N	381.523	2.154	30	40	GEEB	
COc1ccc(CCNC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1OC	20029625	OBVAECAUWGTRLV-UHFFFAOYSA-N	397.460	2.322	30	40	GEEB	
N#Cc1ccccc1NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1	22805134	ZHHZPYUYIADNQX-UHFFFAOYSA-N	376.460	2.249	30	40	GEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	102543741	DIIACTOCFUCGQO-SCDSTIRESA-N	382.328	2.101	30	40	GEEB	
C=C1[C@H](O)[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]34C)O[C@@H]2[C@@H]1O	198405052	DXQHDILKRYSUPK-VQJBIZTLSA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
Nn1c(S)nnc1N/N=C/c1c(O)c(Br)cc2ccccc12	6942288	RHIHUKZRUQFNDO-OMCISZLKSA-N	379.243	2.348	30	40	GEEB	
CCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	7724671	ZAVRBUHMNJSURR-UHFFFAOYSA-N	383.452	2.093	30	40	GEEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCC#N	59140006	TVRNTLMZMFXYMM-UHFFFAOYSA-N	399.472	2.315	30	40	GEEB	
C=CCN1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409127651	FCFVKPLPDFODKV-UVTDQMKNSA-N	395.462	2.177	30	40	GEEB	
C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)N(CCC#N)c1ccccc1	8754122	PHYGREZJMQGBAP-AWEZNQCLSA-N	390.399	2.415	30	40	GEEB	
COc1ccc(CNC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1OC	225488972	UOBJJUBBKFKBNH-OAHLLOKOSA-N	397.435	2.118	30	40	GEEB	
C/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	14723276	HNVJWWBKFFDQAA-CFYHUVDUSA-N	386.400	2.298	30	40	GEEB	biogenic,in-vitro
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(c5ncccc5C#N)C[C@H]4C3)ncn2)n1	585617642	XTVYBENQRUXTAN-QZTJIDSGSA-N	386.463	2.118	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102925892	HUJHPEXSGQKHKE-GROYHEBESA-N	398.371	2.017	30	40	GEEB	
C#CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409351701	YITXUDGATHEQMR-UHFFFAOYSA-N	379.372	2.014	30	40	GEEB	
CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1	18285676	VDRZANDQXVHSRF-HDICACEKSA-N	382.420	2.120	30	40	GEEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(C(N)=O)CC3)c(=O)oc2c1	9135074	IVRZRDIEKUUYIL-UHFFFAOYSA-N	398.459	2.323	30	40	GEEB	
C=CCNC(=S)Nc1nc(OC)cc(N2CCN(c3ccccc3)CC2)n1	225923631	CYARJWRKDRCNIG-UHFFFAOYSA-N	384.509	2.284	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@H]1C[C@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1	12185379	OHALYXYAEXAWNI-ASMXSIKISA-N	382.460	2.478	30	40	GEEB	
O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1/N=C\c1ccc(O)c(O)c1	17175417	HLRPWOJNBHABAJ-UYOCIXKTSA-N	393.321	2.326	30	40	GEEB	
CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(Br)cc2)c1=O	4302667	WHIVMYGKOXNFCU-QGMBQPNBSA-N	375.230	2.228	30	40	GEEB	
C[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC1(C#N)CCCCC1	4351837	YRGZCOAFYRNDPF-CQSZACIVSA-N	397.431	2.228	30	40	GEEB	
N#Cc1ccnc(OC[C@H]2CCCN(C(=O)Cn3c(=O)oc4ccccc43)C2)c1	1775972591	MDQUUSKYUIFEMV-INIZCTEOSA-N	392.415	2.179	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(C#N)cc1	3221490	BWIFBTILEIIGRG-UHFFFAOYSA-N	385.445	2.140	30	40	GEEB	
C=CCNC(=O)NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	3325535	KSVOEKLBOSDKGA-VIFPVBQESA-N	375.208	2.316	30	40	GEEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OC	5175452	GGWIBZPXAZOTKK-HNNXBMFYSA-N	397.431	2.281	30	40	GEEB	
C=CCn1c(C)nnc1SCC(=O)Nn1cnc2sc(C)c(C)c2c1=O	8356798	ODPSDCIHFTZJAS-UHFFFAOYSA-N	390.494	2.023	30	40	GEEB	
C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12	12902112	WHSZCJYHLPMLHS-UHFFFAOYSA-N	390.443	2.381	30	40	GEEB	biogenic
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1	13720328	GOBVASBDGCCTAW-GOSISDBHSA-N	399.422	2.369	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	32508416	WSGCBSHWJMOKMT-XMDRHCPOSA-N	382.507	2.343	30	40	GEEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1	408742615	WUWSOGKOYSUJQS-YFEUJDIGSA-N	383.389	2.057	30	40	GEEB	
C=CCOc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1I	409189297	OYIZVANQSOHEQV-DHZHZOJOSA-N	384.173	2.379	30	40	GEEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O	409341131	CSOGWCOFLFCESV-UHFFFAOYSA-N	376.372	2.332	30	40	GEEB	
CC(C)OC(=O)COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409407947	WEWWHNXLOQWYSG-STEAMIEHSA-N	382.416	2.158	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	102749385	NRYZDABQLMKYRU-GROYHEBESA-N	386.427	2.149	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102801779	VZTLUJNLEYCROP-GROYHEBESA-N	398.371	2.017	30	40	GEEB	
COCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12	2245208	PGEGCEKOFIINJG-SSDVNMTOSA-N	378.392	2.018	30	40	GEEB	
CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(CCC#N)CC3)c2c1	36357904	IFWPALRFOKYRSC-LJQANCHMSA-N	397.479	2.419	30	40	GEEB	
N#Cc1ncn(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)n1	14143977	YERCMCUUBWADIC-UHFFFAOYSA-N	381.417	2.216	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)c(OC)c2)NC(=O)N1	6759540	XHDZKCSCWZRSCR-INIZCTEOSA-N	382.372	2.065	30	40	GEEB	
N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCN(c2ccccc2)CC1	256047039	JWMLFHWZVHNADD-UHFFFAOYSA-N	375.392	2.374	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)s1	16685363	QYEOFBINRMAKLA-QFYYESIMSA-N	395.510	2.255	30	40	GEEB	
N#Cc1ccc(CN2CCCN(Cc3cc(=O)n4ccsc4n3)CC2)cc1	21404843	MHIMOWFOWPQDNW-UHFFFAOYSA-N	379.489	2.336	30	40	GEEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(N(CC)CC)cc1)N2	102971332	PSHFXKBHGXRQKA-DTQAZKPQSA-N	382.464	2.453	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2nc(N)c3ccccc3n2)CC1	22137197	QHLDGFSWAOPXQM-UHFFFAOYSA-N	389.419	2.314	30	40	GEEB	
N#CCOC(=O)[C@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12	3302902	CLVBMCZOPIGILB-DOMZBBRYSA-N	381.251	2.406	30	40	GEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C1	408590193	NZYMEVPCAPQMOV-IKVVNCLDSA-N	390.193	2.498	30	40	GEEB	
CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1	12520880	QSCDQJMUKYJKDI-UHFFFAOYSA-N	379.463	2.047	30	40	GEEB	
N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(=O)c4csnn4)C3)C2)c1	1146816806	VPEAURFLQNYQHX-IBGZPJMESA-N	383.477	2.169	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)ncn2)n1	2086865324	KLFGTBVSLBLHJN-CALCHBBNSA-N	386.463	2.118	30	40	GEEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3nnn[nH]3)c(C)c2cc1Cl	13624717	RHNBJYAFRYACLZ-UHFFFAOYSA-N	389.799	2.404	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1	8554578	FGLHPUCRHPSRAR-UHFFFAOYSA-N	391.405	2.077	30	40	GEEB	
N#Cc1cc(N)ccc1N1CCN(C(=O)c2cncc(Br)c2)CC1	70462156	BPHAHDFTYIQMHB-UHFFFAOYSA-N	386.253	2.260	30	40	GEEB	
C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	226278076	IRCNKPCHBDUFCM-UHFFFAOYSA-N	397.397	2.144	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2cc(F)ccc2F)CC1	253394362	VRDXWTNAGBDOKY-JOCQHMNTSA-N	394.403	2.295	30	40	GEEB	
N#CCc1cccc(C(=O)N2CCC[C@@H](S(=O)(=O)NC3CCCC3)C2)c1	96005237	UAUAWMYFDNJSDE-GOSISDBHSA-N	375.494	2.219	30	40	GEEB	
COc1ccc(C2=NN(C(=O)Cn3cnc(C#N)n3)[C@@H](c3ccco3)C2)cc1	21914362	BPVGSAHRPVBOEK-MRXNPFEDSA-N	376.376	2.129	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O	4940644	CHKXWPVVSURYNN-UHFFFAOYSA-N	389.820	2.385	30	40	GEEB	
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)CCOc3ccccc3)C2)c1	575613363	QAXGTOGPQUGQMN-SFHVURJKSA-N	387.461	2.205	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(C)n1	13725030	ISIUFWHHQRXYNH-SFHVURJKSA-N	398.438	2.372	30	40	GEEB	
CC(C)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	40478618	XGIJFVNMSAPHOB-UHFFFAOYSA-N	376.416	2.330	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N2CCOCC2)cc1	5165129	YLKIPHNLCGYUNC-UHFFFAOYSA-N	380.448	2.271	30	40	GEEB	
CCNC(=O)C(=O)/C(C(=O)N1CCCCCC1)=C1\NC(C)(C)Cc2ccccc21	19857524	IPCJXRRTLGRZHT-VHEBQXMUSA-N	397.519	2.430	30	40	GEEB	
CN(C)C(=O)CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(F)(F)F	32927316	PTNHUYBAKBKNRX-UHFFFAOYSA-N	376.766	2.103	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccc(OCC)cc1	408709363	RJLCDNRGWISTSN-UHFFFAOYSA-N	381.432	2.256	30	40	GEEB	
C#CCOc1c(Cl)cc(/C=N/n2c(S)nnc(C)c2=O)cc1OCC	408815974	IIAMVPROZHKFRL-GIJQJNRQSA-N	378.841	2.182	30	40	GEEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1	107681907	YTUKWFQRMJGIBZ-GTENMVSRSA-N	394.452	2.426	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccc(Cl)cc12	5205659	MHQPTYNYCCQRLF-IBGZPJMESA-N	388.807	2.301	30	40	GEEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(F)cc2)NCCc2c[nH]cn2)n1	4818550	LDMCAHNTOQFOQP-UHFFFAOYSA-N	381.415	2.396	30	40	GEEB	
CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9423909	URGOWWRKKVHSGO-ZMKIWPPZSA-N	382.507	2.487	30	40	GEEB	
CCc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)s1	90731005	RLCUWLBSMAXHCU-UHFFFAOYSA-N	379.459	2.400	30	40	GEEB	
COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@@H]2/N=C/c2ccc(OC)cc2)cc1	5675702	VUZPQNMRHNKQIV-KXWLNHBPSA-N	386.473	2.407	30	40	GEEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc1N	25607111	VYFRUAKUHIATLM-UHFFFAOYSA-N	381.417	2.299	30	40	GEEB	
Cc1nonc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3	35314948	VNKCISKABIUROW-UHFFFAOYSA-N	383.389	2.300	30	40	GEEB	
N#CCc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1	589126955	YGRIXXLIIDHWJJ-UHFFFAOYSA-N	387.436	2.038	30	40	GEEB	
COC(=O)C(=O)/C(=C\NC(=S)NC1CCCCC1)C(=O)c1ccc(F)cc1	17223214	ILANATNPQSJDMJ-PTNGSMBKSA-N	392.452	2.431	30	40	GEEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	19592854	MTJVWSAPVIJNNH-OAQYLSRUSA-N	393.487	2.411	30	40	GEEB	
COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccc(C)c(C)c2)cc1OC	22625512	ASCXNBWMNSXSDR-UHFFFAOYSA-N	391.493	2.156	30	40	GEEB	
CN1C(=O)C(/C(N)=N/OCc2coc(-c3ccc(F)cc3)n2)=C(N)C12CCCC2	40155638	UALMEABKAJFDMR-UHFFFAOYSA-N	399.426	2.267	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	105350174	PGUYIOUTQNSYBR-OZBYBUAOSA-N	395.550	2.400	30	40	GEEB	
C=CCNC(=O)CN1CCN(c2nc3c(Cl)c(C)nn3c3ccccc23)CC1	57350591	CFSUJFLZRBTQMV-UHFFFAOYSA-N	398.898	2.269	30	40	GEEB	
COc1cc(OC)cc(C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)c1	6759818	CZBWGBBRIMWSGJ-UHFFFAOYSA-N	378.392	2.420	30	40	GEEB	
CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N	3355278	UBJQPCIOKNXUQZ-UHFFFAOYSA-N	385.280	2.430	30	40	GEEB	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1ccncc1	4119055	AYTRNJSCHNKKQD-KGENOOAVSA-N	376.424	2.293	30	40	GEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C)c1ccc(O)cc1	4713313	UQQLAVODCPHJIZ-WSDLNYQXSA-N	384.440	2.011	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc2C1=O	8246193	HMXBQTAPPWZLNP-UHFFFAOYSA-N	391.427	2.488	30	40	GEEB	
Oc1ccc(Br)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1	9235965	XBXZSQDYFQRVRS-UFWORHAWSA-N	396.220	2.366	30	40	GEEB	
C=CCn1cnnc1SCC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1	14197475	WOKZVJOGKJTKOW-MRXNPFEDSA-N	399.476	2.428	30	40	GEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1	19582768	CXFITLZBXHTPFV-GOSISDBHSA-N	381.432	2.230	30	40	GEEB	
N#Cc1ccccc1CS(=O)(=O)NC(=O)[C@@H]1COc2ccc(Cl)cc2C1	42306562	HARHWJPGHNPWDI-HNNXBMFYSA-N	390.848	2.409	30	40	GEEB	
C#CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(S(N)(=O)=O)ccc21	100875503	BXONXZCKDBGYID-ZZEZOPTASA-N	385.470	2.033	30	40	GEEB	
NNC(=S)N/N=C1\C(=O)N(Cc2cccc3ccccc23)c2ccccc21	408728652	QRBDRWFEJOEHPD-NKFKGCMQSA-N	375.457	2.429	30	40	GEEB	
C=C(C)Cn1c(SCC(N)=O)nc2sc3c(c2c1=O)CC(C)(C)OC3	752727	UPJOMFBPUFISIF-UHFFFAOYSA-N	379.507	2.463	30	40	GEEB	
CCn1nc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)c2ccccc2c1=O	4525560	LJYPAALDMKFYKG-UHFFFAOYSA-N	396.447	2.258	30	40	GEEB	
C[C@@H](OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1	8760415	LITABVCJJBYHQX-QAPCUYQASA-N	391.427	2.477	30	40	GEEB	
C=CCc1cc(OCC)ccc1OS(=O)(=O)c1cccc(S(N)(=O)=O)c1	12943362	GRLBTPDAABLLHQ-UHFFFAOYSA-N	397.474	2.229	30	40	GEEB	
NC(=S)N/N=C/c1ccc(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1	59488542	IIFKBGWUZLKZMV-DEDYPNTBSA-N	384.465	2.089	30	40	GEEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102895142	HKYGRPJEHATEDB-GHNGSUTGSA-N	385.416	2.273	30	40	GEEB	
CCCCCCCCN(CCOCCOCCO)C(=O)CCCC(=O)O	100924195	LBEMWGLOQPTUHR-UHFFFAOYSA-N	375.506	2.456	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1	103894119	DEAOVNRSDOYZES-GHNGSUTGSA-N	383.400	2.469	30	40	GEEB	
N#Cc1ccccc1NC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21	14137326	BKNIBMMWHCEERC-UHFFFAOYSA-N	384.189	2.489	30	40	GEEB	
CCc1ncnc(N2C[C@@H]3CN(c4nc5c(cc4C#N)COCC5)C[C@@H]3C2)c1F	1888869939	OHFAZJRKTSUHAP-IYBDPMFKSA-N	394.454	2.090	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)cc1	1888882095	KWSXBHLOJJJLTJ-UHFFFAOYSA-N	378.841	2.234	30	40	GEEB	
CN1C(=O)C(/C(N)=N/OCc2coc(-c3cccc(F)c3)n2)=C(N)C12CCCC2	40155639	XNHUVOIOUJGYMD-UHFFFAOYSA-N	399.426	2.267	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@@H]1[C@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C	100364792	POZMUPUNEIKAIE-GAPZROTKSA-N	383.553	2.313	30	40	GEEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)NC(N)=O	2622784	AINLYPBVIMWYHA-JTQLQIEISA-N	395.872	2.372	30	40	GEEB	
N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	14829184	ULCYXIGJMXWTQH-UHFFFAOYSA-N	385.445	2.360	30	40	GEEB	
C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	14723278	HNVJWWBKFFDQAA-DMQZTXQOSA-N	386.400	2.298	30	40	GEEB	biogenic,in-vitro
O=c1[nH]cc(/N=C/c2cc(Br)cc(Br)c2O)c(=O)[nH]1	4589514	RIGAWSKNVGDBSJ-LZWSPWQCSA-N	389.003	2.044	30	40	GEEB	
CCOC(=O)/C(C#N)=N\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC	13476224	GJABWROVGKWFCI-ZDLGFXPLSA-N	381.410	2.265	30	40	GEEB	
CCCNC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)n2nnnc2N1	20720878	CQDIERLMWDFLIC-GOSISDBHSA-N	388.431	2.351	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	102749381	NRYZDABQLMKYRU-HVESIFNPSA-N	386.427	2.149	30	40	GEEB	
Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4cccc(C#N)n4)CC3)n2)n1	1775995744	HAWYVUFVVWKIBF-UHFFFAOYSA-N	375.436	2.154	30	40	GEEB	
C=CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972744	QTASTYVIWJREBG-WYMLVPIESA-N	375.269	2.255	30	40	GEEB	
CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)cc1	4892792	UQHOKFJLPMBFDC-LDADJPATSA-N	391.453	2.357	30	40	GEEB	
CCOc1ccc([C@@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1	9926794	WRYXWHFBRLXIKJ-QGZVFWFLSA-N	396.443	2.049	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319317	WEKXTEOULOHBDB-NLZFIBQQSA-N	395.550	2.463	30	40	GEEB	
Cc1noc(C)c1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	25162757	XRSACNRLDVCSKZ-UHFFFAOYSA-N	382.399	2.433	30	40	GEEB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1	16617708	QOKONOHDBYTRDZ-HXUWFJFHSA-N	398.463	2.147	30	40	GEEB	
NC(=O)CCn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21	112264862	OOVRPMRLIBQGTN-DPQRXVJKSA-N	390.443	2.048	30	40	GEEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCCC3	3601063	UVDFDFJKYPQHLY-UHFFFAOYSA-N	393.534	2.378	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)=O)cc1	13115565	RMRNPHQJIWMPGA-QDASYUEBSA-N	380.491	2.291	30	40	GEEB	
COc1ccc(N2CCN(/C(=N\C(C)=O)Nc3nc(C)cc(C)n3)CC2)cc1	6275815	QNACLDRTEBGZBZ-UHFFFAOYSA-N	382.468	2.239	30	40	GEEB	
CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1O	4963583	OQQSEIFIYBGENS-LICLKQGHSA-N	379.394	2.320	30	40	GEEB	
CC(C)OC(=O)COc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409407595	UUICAVLIKHAASZ-KODHJQJWSA-N	382.416	2.158	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccccc1)C(F)(F)F	70636538	YQYHLPBIWGMHKR-KRWDZBQOSA-N	377.322	2.063	30	40	GEEB	
Cn1cc(C(=O)N2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)c(C(F)F)n1	585101618	VYCAHUVGNYQRBJ-FQEVSTJZSA-N	399.401	2.499	30	40	GEEB	
CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972824	XZXMNLSUUAOMCW-OUVQVPGASA-N	377.285	2.478	30	40	GEEB	
C=C(C)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	6672022	OFTRAUXCIPFDNP-UKRRQHHQSA-N	382.507	2.355	30	40	GEEB	
CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21	13678856	MMHLBKACNXPPHZ-GOSISDBHSA-N	385.445	2.308	30	40	GEEB	
N#Cc1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1	2626535	PRDPUPSPBJONRX-UHFFFAOYSA-N	389.415	2.356	30	40	GEEB	
Cc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)C(C)C	32954694	VBQXSZXUZKSIFS-NQIIRXRSSA-N	387.480	2.347	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	102741571	GXALBLXTDVVLCA-LFVOPCPISA-N	396.491	2.410	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O	8657296	WSMVSWPVZXWJDT-UHFFFAOYSA-N	381.436	2.023	30	40	GEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc([N+](=O)[O-])cc4)c(O)nc3c2c1	8994992	BPXPATQUBIRSQE-DJKKODMXSA-N	379.332	2.382	30	40	GEEB	
CCN(CC)S(=O)(=O)c1nnc(/N=C(\O)c2cccc([N+](=O)[O-])c2)s1	20486166	YCTVLNOVVYDJAQ-UHFFFAOYSA-N	385.427	2.113	30	40	GEEB	
COc1cc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc(OC)c1OC	70462149	VAYYDLPLHIEXJW-UHFFFAOYSA-N	396.447	2.129	30	40	GEEB	
C=CCNC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1	9621906	FBFCNVDRFVWTHV-UHFFFAOYSA-N	375.841	2.157	30	40	GEEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(N)=O)cnn32)ccc1O	40286096	FJXZPDBVKFXFKP-KRWDZBQOSA-N	382.420	2.354	30	40	GEEB	
CC(=O)Oc1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1OC(C)=O	3233467	ILGJIDJMSKCVFG-UHFFFAOYSA-N	396.355	2.204	30	40	GEEB	
O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21	19991109	PSFBEPOVEIOALP-YSESTWPTSA-N	392.455	2.183	30	40	GEEB	
CC(C)(C)OC(=O)N1CCC(C#N)(N2CCN(C(=O)c3ccco3)CC2)CC1	32918884	XSNALNYQCRVKEK-UHFFFAOYSA-N	388.468	2.331	30	40	GEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2Cc1ccccc1	96306653	WQOUNDOXGFQVNL-SSDVNMTOSA-N	392.394	2.057	30	40	GEEB	
C=CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	100874887	KQDSNHPBXJXRNP-ZZEZOPTASA-N	387.486	2.206	30	40	GEEB	
N#CC1(C(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)CCCCC1	108366873	YIDAKNJLQMDYJZ-OALUTQOASA-N	380.492	2.176	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(N(C)C)cc3)C2=O)c1	408537247	UTYIHGHQWOLXQB-KRWDZBQOSA-N	380.404	2.363	30	40	GEEB	
C=CCN[C@H](CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)C(=O)O	5258939	WQMADHGWPRGOAX-GFCCVEGCSA-N	380.466	2.361	30	40	GEEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC1(C#N)CCCCC1	7985661	FXSXGYSVWYOCPZ-AWEZNQCLSA-N	382.420	2.427	30	40	GEEB	
C=CCNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O	9419718	MBZKNTQCZMVOPA-INIZCTEOSA-N	388.855	2.367	30	40	GEEB	
N#Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)cc1	58310909	LCBVPCLJJBMZMV-KRWDZBQOSA-N	377.400	2.208	30	40	GEEB	
C[C@@H](NC(=O)C1CCCCC1)/C(O)=N/S(=O)(=O)Cc1ccc(C#N)cc1	95367713	MQUAUPPQXFFCON-CYBMUJFWSA-N	377.466	2.430	30	40	GEEB	
Cc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)/C(=N\N)C1=O	102937320	ZAQWKRIDRLFICA-MGONWTETSA-N	392.440	2.454	30	40	GEEB	
COC(=O)C[C@@]1(O)C(=O)C=C(c2ccc(OC)cc2)N1c1ccc(OC)cc1	5513631	SZPOLBLDTIZFGK-OAQYLSRUSA-N	383.400	2.386	30	40	GEEB	
CNS(=O)(=O)c1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	32900406	CUZIIFXHUPBGRB-UHFFFAOYSA-N	396.390	2.395	30	40	GEEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	37390738	LUMIJHFSIDYNQM-XDHOZWIPSA-N	398.427	2.132	30	40	GEEB	
O=C([C@@H]1[C@@H](c2ccccc2F)NC(=S)N[C@@]1(O)C(F)(F)F)C(F)(F)F	56054874	ZPKMSZMUJLHVSB-RNSXUZJQSA-N	390.280	2.343	30	40	GEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1	102734416	WLWNMXDCCXQOAE-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
CCOc1ccccc1/C=C/C(=O)c1cccc(S(=O)(=O)NCC(=O)O)c1	12747326	RLHZAKLLPLXADW-ZHACJKMWSA-N	389.429	2.344	30	40	GEEB	
COC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408741205	OKXRWXWPYPUCOR-BBJIBYMTSA-N	381.413	2.240	30	40	GEEB	
N#Cc1ccc(N2C[C@@]3(COCCN(Cc4cccs4)C3)OCC2=O)cc1	96240138	JTNHGZNJPLJOPZ-FQEVSTJZSA-N	383.473	2.254	30	40	GEEB	
COc1cc(/C=N/n2c(C)nnc2S)cc(I)c1O	8227565	XZUMXZXIEXWQTH-WLRTZDKTSA-N	390.206	2.076	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O	10335238	LDJKDXFNRPAWRC-AWEZNQCLSA-N	378.436	2.040	30	40	GEEB	
CC[C@@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1	5643047	AWLHKSZQLWZYGD-CABCVRRESA-N	395.550	2.476	30	40	GEEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C]4C[C@@]21C	1560407629	HPEPHBOYCPRHQB-GMNINMNUSA-N	399.463	2.452	30	40	GEEB	
CC(C)=C/C(C)=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	5860475	HANVKFAHMPFZEZ-GHRIWEEISA-N	382.442	2.370	30	40	GEEB	
CC1([C@@H]2CC(=O)N(CCOc3ccc(F)c(C#N)c3)C2)CCS(=O)(=O)CC1	584905440	SYEMWCXBADSSGE-OAHLLOKOSA-N	394.468	2.140	30	40	GEEB	in-vitro
C=CCN(CC=C)C(=O)COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1	24805123	MTVNAHVOTGYGSN-UHFFFAOYSA-N	394.493	2.121	30	40	GEEB	
CN1C(=O)C[C@@H](C(=O)O)S/C1=N\c1ccc(I)cc1	2226683	PNNCYWFFCBOEME-GCOCVTSNSA-N	390.202	2.327	30	40	GEEB	
C=C(C)CN1CCN([C@H](C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)CC1	36358182	RLMRMOABXKHHAT-IBGZPJMESA-N	389.427	2.184	30	40	GEEB	
C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2	5119028	MXVOWYCHVQDWPO-UHFFFAOYSA-N	395.452	2.039	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](c3n[nH]c(-c4ccccc4)n3)C2)cn1	95993080	ZIRZRJPEUMDGOH-HNNXBMFYSA-N	394.460	2.307	30	40	GEEB	
CS[C@H]1C(C(=O)c2ccc(F)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716370	IHAFWQMMPZOEEB-YJYMSZOUSA-N	393.436	2.490	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	17043058	LIYAUHWLYPEMEU-KVDWVOJTSA-N	396.490	2.063	30	40	GEEB	
O=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	22468227	IJJYJIAFHOIAMF-MOSHPQCFSA-N	398.434	2.257	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCCOC2CCCCC2)cc1	40024661	HAYHARZQYLNYSP-UHFFFAOYSA-N	378.494	2.067	30	40	GEEB	
C[C@@H](O/N=C/c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	727433	GEWHHMKHFXVGSP-QQHUYRGFSA-N	397.431	2.242	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	9086784	UCSZSUXOIZXUQL-UHFFFAOYSA-N	397.347	2.464	30	40	GEEB	
C=CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccc(Cl)s1	32851000	XBQDCQRYNQQKPP-UHFFFAOYSA-N	394.884	2.040	30	40	GEEB	
CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	672250	WSGJOGDFDJIKNC-OQKWZONESA-N	398.444	2.293	30	40	GEEB	
N#CCc1ccc(NC(=O)COc2ccccc2C(=O)N2CCOCC2)cc1	24980362	QPPGEFZZZYMJCJ-UHFFFAOYSA-N	379.416	2.243	30	40	GEEB	
CCNC(=S)N/N=C/c1cc(I)c(O)c(OCC)c1	409373812	WMQMIVBFBRPDAN-VIZOYTHASA-N	393.250	2.213	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1nncn1-c1ccccc1	95456425	MMPMKJFVFNAWRC-UHFFFAOYSA-N	386.419	2.370	30	40	GEEB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(C)CCC#N)CC2)c(C)c1	60657651	JKCJCQKRRUGSAG-UHFFFAOYSA-N	377.510	2.385	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1	12421029	HPMKWEIZAVGWCZ-UHFFFAOYSA-N	383.433	2.471	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1	101308999	XYHGSTQIUGVWLN-YTRIFDNDSA-N	382.507	2.487	30	40	GEEB	
N#Cc1cccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3[N+](=O)[O-])NC2=O)c1	12727778	YJOQBFKUTWGJSY-OAHLLOKOSA-N	393.359	2.088	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N2CCOC[C@H]2c2noc(-c3ccccc3)n2)c1	96000584	OAXALXHFBSAHSP-KRWDZBQOSA-N	396.428	2.370	30	40	GEEB	
C#CCN1CCN(C(=O)CN2CCC(c3nc4ccccc4s3)CC2)CC1	72309044	OAQHTWYFFZLHKU-UHFFFAOYSA-N	382.533	2.253	30	40	GEEB	
CN1CCN(C(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)CC1	20528746	YWVOYLMWFDYBDS-UHFFFAOYSA-N	384.427	2.327	30	40	GEEB	
CCn1c(=O)c2c3c(sc2n(CC#N)c1=O)CN(Cc1ccccc1)CC3	19819684	WWSOHGGIRQHHFA-UHFFFAOYSA-N	380.473	2.326	30	40	GEEB	
O=C1C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)c2ccccc21	1105213	GBKHVRBUVQCHKT-UHFFFAOYSA-N	377.396	2.387	30	40	GEEB	
CC1CCC2(CC1)NC(N1CCN(Cc3ccccc3)CC1)=NC(=O)[C@@H]2C#N	20466924	AEMKWGFZQMYUFM-OZWAEMERSA-N	379.508	2.379	30	40	GEEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1	6006703	RQZLFXIGWDNMMB-MBTVCVBTSA-N	398.444	2.351	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	32507707	IRCLKEONUIMSBL-URAGBOGZSA-N	388.898	2.360	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccccc1	5491442	XYGANJWUXLRIRW-YDJIHCHBSA-N	392.455	2.441	30	40	GEEB	
O=C(/N=C1/NCCS1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	2617835	UMHTVTDWNHVGRV-INIZCTEOSA-N	379.441	2.113	30	40	GEEB	
CO/N=C(\Cn1ncc(N2CCOCC2)c(Cl)c1=O)c1ccc(Cl)cc1	1386928	LCEPYASFUWMGRB-KGENOOAVSA-N	397.262	2.437	30	40	GEEB	
CN(CC(=O)N[C@@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccccc1C#N	13019218	YFWVFLAERBEYIR-FQEVSTJZSA-N	383.473	2.446	30	40	GEEB	
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCC#N)cc3)C2=O)cc1	409021425	GTPXXXPZBNOMTR-LDADJPATSA-N	390.399	2.429	30	40	GEEB	
CCCN(C(=O)c1c(C)oc(-n2cccc2)c1C#N)[C@@H]1CCS(=O)(=O)C1	9153933	OCFMUGFLNNWMPU-CQSZACIVSA-N	375.450	2.290	30	40	GEEB	
Cc1cccc(N2C[C@@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC2=O)c1C	5879114	QVVFJBHSVDOEHI-KKSFZXQISA-N	385.464	2.254	30	40	GEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1	104237924	CUOMRBOBLCFUKD-LFVOPCPISA-N	396.443	2.342	30	40	GEEB	
N#Cc1c(SCC(=O)N2CCOCC2)nc(N2CCCC2)c2c1CCCC2	20573410	OQLIPUGCIBONNU-UHFFFAOYSA-N	386.521	2.383	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1	102892632	VDZVFWJJGQCBDF-SELCWUDQSA-N	399.399	2.427	30	40	GEEB	
N#Cc1ccc(OCC(=O)OCCCOC(=O)COc2ccc(C#N)cc2)cc1	5109086	YZPDXBZKTAOFOA-UHFFFAOYSA-N	394.383	2.364	30	40	GEEB	
C[C@@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1	5239214	OSLHOPISHWNEHA-HIFRSBDPSA-N	381.388	2.070	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	9451252	IVCVKZUURJGFDH-ZXFOJKPWSA-N	396.534	2.338	30	40	GEEB	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCN1CCc2ccccc2C1	77197643	YYRVRSQOXNTYDT-HTAPYJJXSA-N	376.456	2.393	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@H](COc3ccc(C4CC4)nn3)C2)cc1	1888888375	HRQPNMZXVHTRAD-HNNXBMFYSA-N	384.461	2.315	30	40	GEEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1	9138081	QZAIURPFJOJTJJ-FQEVSTJZSA-N	384.524	2.014	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)NCC2(c3ccccc3)CCC2)c1	10221951	CMWOCTBUZBCAKX-UHFFFAOYSA-N	382.485	2.450	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@H]1c1ccc(C)cc1	10339300	XRQSKBNZYJOLLE-CXAGYDPISA-N	380.444	2.204	30	40	GEEB	
CNC(=O)[C@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)c2ccccc2O1	11158186	IJDOSYYMFGCUOQ-QGZVFWFLSA-N	385.807	2.131	30	40	GEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CC1	15894538	SOSRZSUIANZWSB-QLTQQZPISA-N	388.873	2.491	30	40	GEEB	
COc1ccc(N(CC(=O)NCCS)S(=O)(=O)c2ccc(C)cc2)cc1	22279108	KCHTVNORYIPWRV-UHFFFAOYSA-N	394.518	2.245	30	40	GEEB	
C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)NC1(C#N)CCCCC1	48374803	ZUBKCLDIPUCQOL-OAHLLOKOSA-N	377.510	2.426	30	40	GEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3c(C)cccc3CC)c(=O)c21	49006591	IWOPKZBXHATUEI-UHFFFAOYSA-N	398.488	2.378	30	40	GEEB	
C/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@H]2CO1	253389315	HNVJWWBKFFDQAA-RBJQKLCXSA-N	386.400	2.298	30	40	GEEB	biogenic,in-vitro
N#CC[C@]1(O)CCN(C(=O)N[C@@H]2CCN(c3ccccc3Br)C2)C1	591954944	CXIBJDMWMOVKKS-DYVFJYSZSA-N	393.285	2.088	30	40	GEEB	
Cc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)o1	22939623	GOZZTMUMHPNPIB-UNOMPAQXSA-N	384.432	2.020	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1F	13687078	YZKCTJSQXUDLMR-GOSISDBHSA-N	399.422	2.369	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408534057	KZQRUNUZZMXFDR-YXAMBPQSSA-N	383.404	2.059	30	40	GEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CC1	5243945	SOSRZSUIANZWSB-WFDFJMSYSA-N	388.873	2.491	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3cc(C4CCC4)ncn3)CC1)CCOC2	1888850050	ADODWWQOBWIECZ-UHFFFAOYSA-N	376.464	2.410	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1	100237084	CBPALDDKEDMHFD-GQPFFXOGSA-N	382.416	2.160	30	40	GEEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O)Nc1ccccc1	16489287	HHNQBLWITZNJFH-UWONZBIMSA-N	387.377	2.138	30	40	GEEB	
C[C@@H](Sc1nc2ccccc2c(=O)n1CCO)C(=O)Nc1ccccc1C#N	3443993	PFZLEAOGCJQFNI-CYBMUJFWSA-N	394.456	2.380	30	40	GEEB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O	4813714	FUPZELGMWCCYNF-VCHYOVAHSA-N	391.383	2.203	30	40	GEEB	
COc1ccc(CCN2CNC(=Nc3nc4ccccc4o3)NC2)cc1OC	8738945	ZLQLPZJFCWIAFM-UHFFFAOYSA-N	381.436	2.485	30	40	GEEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1	7007597	PMWNDZVAWFEQQE-UHFFFAOYSA-N	383.473	2.322	30	40	GEEB	
CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C2=O)cc1	7126766	GEWAREBGAXCMSL-LEWJYISDSA-N	384.480	2.461	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1ccc([N+](=O)[O-])cc1	9440726	IITKJWYSUDIGQZ-UHFFFAOYSA-N	384.304	2.099	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)n2nnnc2N1	13132370	VFDULVPMJZSIHN-QGZVFWFLSA-N	375.388	2.306	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319315	WEKXTEOULOHBDB-IKQYZECCSA-N	395.550	2.463	30	40	GEEB	
COc1ccc(CCNC(=O)CSc2nc(C)nc(C)c2C#N)cc1OC	25246453	QIIRDXHLWDKWHZ-UHFFFAOYSA-N	386.477	2.433	30	40	GEEB	
CC(C)CNC(=O)c1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1	10323199	AERMZTJJZLROPI-UHFFFAOYSA-N	384.465	2.047	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)C1=O	4680194	PYELENKDPBPURB-POHAHGRESA-N	395.209	2.201	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)no3)nnc12	8747490	KCFFXSVIZIIDQP-UHFFFAOYSA-N	396.432	2.257	30	40	GEEB	
CN1CCN(c2ccc(N3CC(=O)C(c4nc5ccccc5[nH]4)=C3N)cc2)CC1	15859749	YYPFWPITSYSLTB-UHFFFAOYSA-N	388.475	2.031	30	40	GEEB	
C=CCN(CCc1ccco1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	95466580	CSDSYXQKJKSMAU-UHFFFAOYSA-N	387.461	2.342	30	40	GEEB	
CCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40388396	QHUVDNKHWXYCRY-AWEZNQCLSA-N	395.444	2.224	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O	5017518	YNONUIQBBWPPOE-VGPGSPBLSA-N	385.376	2.143	30	40	GEEB	
COC(=O)[C@H]1C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@H]1C(=O)OC	5539577	QZOREXFAIPRVST-UQPWFBCGSA-N	394.340	2.033	30	40	GEEB	
Cc1ccc(S(=O)(=O)OC2CN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	1580698	WLACHXTYEAWUMM-UHFFFAOYSA-N	381.475	2.082	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCO)cc1OC	102615590	PZKVOMMSGWXNMS-WOOAAIBNSA-N	397.427	2.426	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc(OC)c(F)c2)cc1	26074357	IJKSXOYZRRWLMU-CYBMUJFWSA-N	390.436	2.237	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O	3270294	QTHCIFKCISKMAB-UHFFFAOYSA-N	382.763	2.258	30	40	GEEB	
CC(C)(C)c1nn2cnnc2n(/N=C/c2cc(Br)cs2)c1=O	7786403	HUHMRGLFMILOGB-FZSIALSZSA-N	381.259	2.290	30	40	GEEB	
C=C(C)Cn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCC4)c1=O	13688506	YSDMMGLQSRUQKU-UHFFFAOYSA-N	383.477	2.303	30	40	GEEB	
COC(=O)[C@]1(O)/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	4311742	PMUSFYMRHUSMMM-VKNLVWNJSA-N	387.775	2.087	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccccc12	4592587	AKUVRPADVAAOIJ-QFIPXVFZSA-N	396.443	2.308	30	40	GEEB	
CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1SC	62716329	DNCCIBQQCDLAOR-GOSISDBHSA-N	379.434	2.209	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639173	OLMIBHLPMFQEEP-LWPKIGSASA-N	376.862	2.491	30	40	GEEB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)ccc1OC	222903278	YHNGUMQZEQJUGL-UHFFFAOYSA-N	385.445	2.411	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	97968453	LJWGUIXGRDYBRM-SMXHQDLGSA-N	395.550	2.400	30	40	GEEB	
O=C(NCCNC(=O)[C@@](F)(Cl)C(F)(F)F)[C@](F)(Cl)C(F)(F)F	100614734	GOSUCCWEBITVHA-OLQVQODUSA-N	385.038	2.153	30	40	GEEB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)cc1	20245174	NBXAXRBXGMLEAD-UHFFFAOYSA-N	390.440	2.143	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1OC	5516479	FXWDVIKESHPKTP-MDXPNVGLSA-N	382.507	2.405	30	40	GEEB	
N#Cc1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	6880860	HRVCEYLCAHUSKP-HNNXBMFYSA-N	394.456	2.358	30	40	GEEB	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O	252507132	ZDJAPMXSTBJTHU-GPHROUDVSA-N	390.432	2.261	30	40	GEEB	biogenic,in-vitro
N#C[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1	2617488	KTOOJGOXLGTPBZ-GOSISDBHSA-N	383.473	2.217	30	40	GEEB	
COc1ccc(OC)c(CN2CCN(C(=O)COc3ccccc3C#N)CC2)c1	23426104	LZEJEWQZMOHJCB-UHFFFAOYSA-N	395.459	2.299	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1cccs1	9009155	PEBMRHGVCMQJOM-MRXNPFEDSA-N	391.420	2.474	30	40	GEEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1	104237927	CUOMRBOBLCFUKD-WOOAAIBNSA-N	396.443	2.342	30	40	GEEB	
O=C(Cn1nc(O)c2ccccc2c1=O)N1CCS/C1=N\Cc1ccccc1	2651548	YMBQTZZJFGPZFD-MRCUWXFGSA-N	394.456	2.234	30	40	GEEB	
CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(C#N)cc1	9112295	GVLQLOXDNRJWCJ-UHFFFAOYSA-N	391.880	2.290	30	40	GEEB	
COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5341572	GRGFEWGMUYJDHN-MKRGEVTBSA-N	396.534	2.338	30	40	GEEB	
COC(=O)c1cccc(CN2Cc3c(OC)ccc(OC)c3[C@H](O)C2)c1C#N	89435103	JARPQORKJHRGBB-QGZVFWFLSA-N	382.416	2.411	30	40	GEEB	
COc1cc(/C=N\OCc2ccccc2)ccc1OCC(=O)N1CCOCC1	198159999	BTYIUDGCQOCRCE-HMAPJEAMSA-N	384.432	2.484	30	40	GEEB	
N#Cc1ccc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc1	22832579	INKDCEOKIJSJSL-UHFFFAOYSA-N	396.394	2.483	30	40	GEEB	
CCCN(CCC)c1ccc(C(NCCO)=c2ccc(=C(C#N)C#N)cc2)cc1	2275579	PYWRTVLNISHBSC-UHFFFAOYSA-N	388.515	2.249	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1	8710966	WADMPQAPUAJUTL-UHFFFAOYSA-N	383.473	2.451	30	40	GEEB	
C#CCNC(=O)c1ccc(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)nc1	72281389	RBWPYRUSZZVWJS-QGZVFWFLSA-N	378.480	2.147	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=C2C(=O)NC(=S)NC2=O)c1	408891111	LQPDIIIOCYVQCU-UHFFFAOYSA-N	394.368	2.173	30	40	GEEB	
CN(C1CCN(c2ncc(Br)cc2C#N)CC1)S(=O)(=O)C1CC1	2087142516	HUXOEDSXGHIOQE-UHFFFAOYSA-N	399.314	2.109	30	40	GEEB	
N#Cc1cccc(C(=O)N2CCCN(c3ccc4nnc(C5CC5)n4n3)CC2)c1	1775969686	GJUIBXWJRPQGMC-UHFFFAOYSA-N	387.447	2.226	30	40	GEEB	
COC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)S1	6416429	SQJUZZBNHWEHDT-NOZJJQNGSA-N	385.873	2.300	30	40	GEEB	
Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	23823153	ZMUCOZDXOCKBEP-UHFFFAOYSA-N	385.489	2.252	30	40	GEEB	
C=C(C)C(=O)C[C@@H](O)COc1ccc(OC[C@H](O)CC(=O)C(=C)C)c(OC)c1	627276200	BTGVBZJKBXKLGP-HZPDHXFCSA-N	392.448	2.245	30	40	GEEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(N)=O)CC2)n(Cc2ccccc2)c1C	21670843	ODUQSWKTOADHDF-UHFFFAOYSA-N	393.491	2.161	30	40	GEEB	
COc1ccc(OC)c(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1	6642006	NSRZKENGJRJJAQ-FYJGNVAPSA-N	398.444	2.402	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507505	GCTMNZSMXOAZLM-DXNFXHBHSA-N	384.498	2.265	30	40	GEEB	
COCCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1	575083828	RWELWGYSCFWKTJ-AYOQOUSVSA-N	386.404	2.259	30	40	GEEB	
N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)N1CCOCC1	12249725	SZPQAONESHRMPJ-UHFFFAOYSA-N	383.429	2.300	30	40	GEEB	
O=C1C(=O)N(CCCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102879978	TYECUXAUQVIGTE-HVESIFNPSA-N	382.372	2.399	30	40	GEEB	
C[C@H](CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)NC(=O)c1ccccc1	12995753	ZPEHHKKDMPMRNV-GOSISDBHSA-N	390.487	2.411	30	40	GEEB	
CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9423910	URGOWWRKKVHSGO-MAUACMKFSA-N	382.507	2.487	30	40	GEEB	
CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccccc1C#N	29461126	NXCJQSSOCOELBV-UHFFFAOYSA-N	387.505	2.264	30	40	GEEB	
C/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OC)c1	102960296	NUMYLJZUJGSUHW-BOMLJZKQSA-N	398.444	2.148	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccncc1	103888011	WJYFSFISXQCGNQ-SELCWUDQSA-N	382.416	2.467	30	40	GEEB	
CCn1nccc1/C=N/n1c(C)nnc1SCn1nc(C)c([N+](=O)[O-])c1C	2733058	ASZZFQRQLMHLAH-CAOOACKPSA-N	389.445	2.156	30	40	GEEB	
CCOc1cc(C#N)ccc1OCc1nnc2n(C)c(=O)c3ccccc3n12	12556449	JYXHGMNICJQRSL-UHFFFAOYSA-N	375.388	2.431	30	40	GEEB	
CCCn1c(=O)[nH]c(=O)c2c(C(=O)O[C@H](C)C#N)cc(-c3ccccc3)nc21	7976599	LLIDKYXPSSNOFA-GFCCVEGCSA-N	378.388	2.231	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(OC)cc2)cc1	8492196	JHLDUJAPOUFMLJ-UHFFFAOYSA-N	376.434	2.177	30	40	GEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(C(=O)OC)cc2)C1=O	409091991	SCLFHVNINFMFFC-RAXLEYEMSA-N	389.429	2.431	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	32507706	IRCLKEONUIMSBL-PQONFGHASA-N	388.898	2.360	30	40	GEEB	
CN(C)C[C@H]1COC2(CCCC2)CN1S(=O)(=O)Cc1ccc(CC#N)cc1	585094354	OCMGEASWJPILLP-IBGZPJMESA-N	391.537	2.158	30	40	GEEB	
C[C@H](NC(=O)CON=C1CCN(C(=O)[C@@H]2CCCO2)CC1)[C@@H]1C[C@H]2CC[C@H]1C2	106143519	BAESRSNBIUDXMB-QAGGRKNESA-N	391.512	2.101	30	40	GEEB	
N#Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccc(F)cc4c3=O)CC2)c1	225762532	AKZNICDUZACKMN-UHFFFAOYSA-N	392.390	2.178	30	40	GEEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)ccc1O	102716582	WIVZOJBRCPFUMR-LFVOPCPISA-N	396.443	2.384	30	40	GEEB	
N#Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)c1	3354209	KVTKHRHMPRBEDP-KRWDZBQOSA-N	377.400	2.089	30	40	GEEB	
N#CCC1CCN(C(=O)Nc2cccc(CN3CCCS3(=O)=O)c2)CC1	596967879	KCFXZIBZDNNEOD-UHFFFAOYSA-N	376.482	2.380	30	40	GEEB	
CN1CCN(CC#CCOC2CCN(c3ncc(Cl)cc3F)CC2)CC1	1888860389	RYTMJSXZQMDWSG-UHFFFAOYSA-N	380.895	2.110	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1	103867069	PCDIRTGCMNVOHB-GHNGSUTGSA-N	383.400	2.469	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	13115447	RKNQVTJVGAUYLZ-QAEZCTJWSA-N	396.490	2.063	30	40	GEEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1OC	5369950	DDDMKQGWCBEXFO-XMPKOVAPSA-N	388.898	2.360	30	40	GEEB	
COc1cccc(/C=N/OC[C@H](O)CN2CCN(c3ccccc3OC)CC2)c1	26892442	QSOFMSXQETVQGE-SYVPYPDPSA-N	399.491	2.237	30	40	GEEB	in-man
C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	5218659	SSUJRSRJSRUEIL-LJQANCHMSA-N	384.342	2.242	30	40	GEEB	
O=C(O)C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N([C@@H]2C=CCC2)C1=O	5344323	NVHLGFFLIMZFDT-BOZKGETDSA-N	388.405	2.422	30	40	GEEB	
COc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N(C)C	13692093	CTGNORCCEQXELT-UHFFFAOYSA-N	390.465	2.462	30	40	GEEB	
C[C@@]1(C(N)=O)CCN(c2nnc(-c3ccc(C#N)cc3)n2Cc2ccco2)C1	585080757	WJDYQAJAPMZBHU-HXUWFJFHSA-N	376.420	2.160	30	40	GEEB	
N#Cc1cccc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)n1	1776001144	AOOXHIFIPMMUIO-UHFFFAOYSA-N	388.357	2.126	30	40	GEEB	
COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCC(N)=O	108993123	CLJMANUBTKGACQ-PKNDHRTMSA-N	389.458	2.434	30	40	GEEB	
CCCCc1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1COC(C)(C)C2	95473666	SXKYVMOQJIIMIZ-UHFFFAOYSA-N	387.480	2.385	30	40	GEEB	
N#Cc1cccc(N2C[C@]3(CCN(C(=O)Cn4cc(Cl)cn4)C3)CC2=O)c1	1614928853	JDIKTRGLBSNFQW-LJQANCHMSA-N	383.839	2.064	30	40	GEEB	
N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=O)N3	100242222	VQQKMYWIKXMBRK-QXGSTGNESA-N	377.360	2.226	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1	20229185	JCEXFEQHKPUTPG-GOSISDBHSA-N	381.432	2.230	30	40	GEEB	
C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccc(F)cc1	2438817	AQSAQSHNAROVRM-UHFFFAOYSA-N	378.429	2.042	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5425898	XSULBANZPFBFGZ-ZRSWRHFJSA-N	396.490	2.063	30	40	GEEB	
Cc1nn(CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c(=O)c(C#N)c1C	7385491	HXUSBZKUHPJIMS-HXUWFJFHSA-N	396.447	2.017	30	40	GEEB	
CCCn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	12559301	MYQILXIIZYFEKL-AWQFTUOYSA-N	392.822	2.082	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3cccc(-n4cnnn4)c3C)cc2C1=O	25048456	NTTVPKUGEMJSDK-UHFFFAOYSA-N	388.387	2.005	30	40	GEEB	
C=CCNC(=O)CN1CCN(C(=O)c2oc3c(Cl)cccc3c2C)CC1	53308992	STUGVADWWCQQON-UHFFFAOYSA-N	375.856	2.455	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	100937596	PZKJVQWMIJXSJO-DRYFDLRVSA-N	376.862	2.491	30	40	GEEB	
CCOC(=O)[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409403290	HTJFPQLVPMLHQK-GIVGJKMXSA-N	382.416	2.158	30	40	GEEB	
Cc1nnc(N/N=C(/C(=O)[C@@H](C#N)c2ccccc2)[C@@H](C#N)c2ccccc2)n1N	6494218	OROQZDLZGXKLEF-GAODFJBKSA-N	398.430	2.252	30	40	GEEB	
CN1CCc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)cc2C1	19683187	SVHLQOSBDIVNCQ-UHFFFAOYSA-N	396.472	2.078	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)CC	218200295	BCMABNRTRYZTES-VNHYZAJKSA-N	386.267	2.423	30	40	GEEB	
CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21	38849892	RKWWDHFPMUDHNF-SFHVURJKSA-N	385.445	2.308	30	40	GEEB	
CCOC(=O)/C=C1/S[C@@H](C)C(=O)N1CC(=O)N(CCC#N)c1ccccc1	2726100	XNTYDKRRKJWIIM-IQGJIOQQSA-N	387.461	2.302	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@H](C(=O)c3cccs3)[C@@]12C#N	35323559	WGCCAMKQQJNVJK-USXIJHARSA-N	398.448	2.430	30	40	GEEB	
N=C(/N=C(\O)OCC1c2ccccc2-c2ccccc21)NCCC[C@H](N)C(=O)O	55129643	NYWSVZSNETUWFO-SFHVURJKSA-N	396.447	2.446	30	40	GEEB	
O=[N+]([O-])c1cc(/C=N\NC(=S)NCc2ccccc2)ccc1N1CCOCC1	34931648	COFKOEQRYQCFGF-STZFKDTASA-N	399.476	2.430	30	40	GEEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccccn4)CC3)c2c1	36360603	HZVQKGTVOILYFU-FQEVSTJZSA-N	391.431	2.413	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1	8183603	DTBVJFNULNIGHI-QGZVFWFLSA-N	399.472	2.409	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3ccccc23)CC1	14163228	ZLUKKGCDVHXGPL-UHFFFAOYSA-N	379.445	2.012	30	40	GEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1O	409356646	GWBILOWVWDWTBJ-UHFFFAOYSA-N	390.193	2.461	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507327	IQPWPIBQQONSPO-HZNIYADJSA-N	384.498	2.469	30	40	GEEB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(CC#N)cc2)s1	223593818	ZMRUAXSJUOOADC-UHFFFAOYSA-N	379.467	2.390	30	40	GEEB	
O=C(NCCN1CCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337251	LUMRYHGJBGFNMQ-UHFFFAOYSA-N	385.471	2.493	30	40	GEEB	
N#Cc1nccnc1N1CCC[C@@H](COc2ncc(Br)cn2)C1	1775996198	ZZCGSQMLRGPGMW-LLVKDONJSA-N	375.230	2.196	30	40	GEEB	
COc1ccc(OC)c(NC(=O)CO/N=C/C(=O)Nc2ccccc2OC)c1	6850631	RZYNFSZEBAAIMQ-RGVLZGJSSA-N	387.392	2.292	30	40	GEEB	
C=CCOC(=O)Nc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)nc1	2056127425	ZTSOBZNFYIRPMF-CQSZACIVSA-N	379.413	2.425	30	40	GEEB	
CNC(=N)N/N=C(/C)c1ccc2c(c1)Cc1cc(/C(C)=N\NC(=N)NC)ccc1-2	8648930	HJPFJSMRJYXDET-KTDSDSLMSA-N	390.495	2.193	30	40	GEEB	
COc1cccc(/C=C/C(=O)c2cccc(S(=O)(=O)NCCC(=O)O)c2)c1	12761216	ZGZKQOUASWECQT-CMDGGOBGSA-N	389.429	2.344	30	40	GEEB	
N#Cc1c(=O)n(-c2ccccc2)nc2c(=O)n(N)c(-c3ccc(Cl)cc3)cc12	5604614	PBOWYVFWZMSMLK-UHFFFAOYSA-N	389.802	2.453	30	40	GEEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@H]12	4045191	UMIIIYBLSXDHMJ-ZLDOSZBNSA-N	381.538	2.467	30	40	GEEB	biogenic
O=C1N[C@@H]2C=CC=C[C@@H]2/C1=N\Nc1nc2ccccc2c(=O)n1-c1ccccc1	8306410	GTCBVNSLBNEFGJ-CGSNMOMZSA-N	383.411	2.394	30	40	GEEB	
C=CCNC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1	9417456	ZAMDUKABGBZGTJ-UHFFFAOYSA-N	378.281	2.195	30	40	GEEB	
CC(=O)Nc1ccc([C@@H](O)/C(=N/N)c2nc3ccc(Cl)cc3nc2O)cc1	17885769	WRGNQKACZMRGKU-HIQXPHMNSA-N	385.811	2.344	30	40	GEEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)c(OC)c1OC	18195952	GQFLQMJRJXWMRJ-OAHLLOKOSA-N	385.424	2.357	30	40	GEEB	
N#Cc1ccnc(N2CCN(Cn3nnn(C4CCCCC4)c3=S)CC2)c1	24639684	VKAADMWHPJFPFK-UHFFFAOYSA-N	384.513	2.361	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C(N)=O)cc1Cl	95944083	OQASMLMXGPUWGQ-MRXNPFEDSA-N	375.837	2.207	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCC[C@@H](C)C2)n1	225924415	AMTRNSHGHLYRRQ-CQSZACIVSA-N	376.530	2.022	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC)c1ccccc12	9926754	LCWMYSYUXSNSNZ-OAQYLSRUSA-N	382.416	2.062	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1	102800479	LJHDYAKLVYEFRO-WOOAAIBNSA-N	394.427	2.253	30	40	GEEB	
CCN(Cc1cc(C#N)ccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10431910	YRYMOIWUTYKNLL-UHFFFAOYSA-N	393.422	2.204	30	40	GEEB	
COc1ccccc1[C@@H]1c2c(nc(N3CCC[C@H](C)C3)[nH]c2=O)NC(=O)[C@@H]1C#N	67320925	ZZVJTYNFDOQYAT-BJJXKVORSA-N	393.447	2.239	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1	225924474	RTRVQLFWQPVOJJ-GASCZTMLSA-N	390.557	2.268	30	40	GEEB	
N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(OCc2ccccc2)cc1	55242845	YCTIMKSFVNOLLE-CEWLAPEOSA-N	386.411	2.454	30	40	GEEB	
C=C(C)CNC(=S)N/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	3299254	LRMUJDSQWXLDCI-CAOOACKPSA-N	391.482	2.249	30	40	GEEB	
CCOC(=O)[C@@]1(CN(C)c2ccccc2)C(C(C)=O)=CNc2c(C#N)cnn21	5486539	SSHXDBDLOUCAHK-HXUWFJFHSA-N	379.420	2.048	30	40	GEEB	
COCCn1c(SCC#N)nc2cc(C(=O)NC3CCCC3)ccc2c1=O	12415119	YJZZIYNVFWKLNS-UHFFFAOYSA-N	386.477	2.331	30	40	GEEB	
N#CC1(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCCCCC1	32906655	JMGJSUFWKDVGMX-UHFFFAOYSA-N	385.468	2.450	30	40	GEEB	
COc1ccccc1S(=O)(=O)NCC1CCN(c2ncccc2C#N)CC1	70922368	HXMATLQQDZBOOG-UHFFFAOYSA-N	386.477	2.157	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408537150	URVOVNWWLGNGHC-GMZLATJGSA-N	383.404	2.059	30	40	GEEB	
CS(=O)(=O)OCCOCCCO/N=C1/C=C(C#Cc2ccccn2)CCC1	1772714955	JCGLNYSBUTWZRS-XUTLUUPISA-N	392.477	2.299	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(C)n1	102751922	IGCNVRJYYJISLL-SELCWUDQSA-N	398.438	2.216	30	40	GEEB	
C=CCN(C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)c1nc2c(s1)CCCC2	6651620	FPQONMNGRZVRIC-LJQANCHMSA-N	388.493	2.261	30	40	GEEB	
COc1ccc(F)cc1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	9908991	PTZMGXUSMGIOBN-FQEVSTJZSA-N	381.363	2.356	30	40	GEEB	
COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1	95101275	ZDZZGYWKQPWEDD-YVNNLAQVSA-N	394.435	2.247	30	40	GEEB	
CC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](CO)[C@@H]1CN1CCC[C@@H]1COC	1772595025	QQIQIVWPCAERSY-CWJKEVGVSA-N	385.508	2.128	30	40	GEEB	
C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H](C)O1	227003552	YIMHCRDZGBGFKN-JMSVASOKSA-N	389.502	2.317	30	40	GEEB	
CC(=O)CC[C@H]1C(=O)[C@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@@H](O)[C@H]1C=O)OCCO4	4831298	UWEKHUACAASNGY-KPKYYQPRSA-N	390.476	2.226	30	40	GEEB	
N#Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)NCc3ccco3)cn2)cc1	40073242	LHPCNEDXGVOHNL-SRZZPIQSSA-N	381.417	2.471	30	40	GEEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)NCc3ccccc3)CC2)cs1	225470286	ZLQUIOFXYQWOMY-UHFFFAOYSA-N	398.532	2.401	30	40	GEEB	biogenic,in-vitro
N#CCCN(CCC#N)C(=O)CN[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F	599544480	LNQWYNQAPRUHJH-RHSMWYFYSA-N	380.370	2.167	30	40	GEEB	
Cc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3s2)/C(=N/N)C1=O	104278012	ZAQWKRIDRLFICA-ZOKHCUHISA-N	392.440	2.454	30	40	GEEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccccc1NS(C)(=O)=O	24895493	DYTFZVCLBRQYND-UHFFFAOYSA-N	389.481	2.356	30	40	GEEB	
O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	35287187	YIJXLLJMAGHCBC-UHFFFAOYSA-N	399.472	2.273	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12	3436107	HOXOGTHXFBISHN-UHFFFAOYSA-N	396.790	2.173	30	40	GEEB	
C/C(=N\Nc1nc(N(C)C)nc(N2CCOCC2)n1)c1ccc(Cl)cc1	15133418	WDIWIKBPNKJWLK-WSDLNYQXSA-N	375.864	2.264	30	40	GEEB	
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@H]4[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@]43C	96023701	OKSYGNZRHZRPCI-UAWKXHJYSA-N	392.492	2.499	30	40	GEEB	biogenic
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	5377132	WEKXTEOULOHBDB-BQLSZWSRSA-N	395.550	2.463	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COC)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317158	RNQUVRDZQZXEGI-MNGLYYNBSA-N	396.534	2.059	30	40	GEEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1	4898017	BOXVZCRJFHCCIO-YHUYYLMFSA-N	398.463	2.429	30	40	GEEB	
C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)N(CCC#N)c1ccccc1	8754127	PHYGREZJMQGBAP-CQSZACIVSA-N	390.399	2.415	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O	8709885	BZYGSWMVJFKULO-OAHLLOKOSA-N	392.463	2.430	30	40	GEEB	
COc1ccc(S(=O)(=O)Nc2ccc(OCC#N)cc2)cc1NC(C)=O	18895600	PNOOQCWKESPWIH-UHFFFAOYSA-N	375.406	2.357	30	40	GEEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102863051	URSWRELBESLTHJ-HVESIFNPSA-N	396.355	2.491	30	40	GEEB	
CCN(CCO)c1nc(N)c(C#N)c([C@H](C#N)Cc2ccccc2F)c1C#N	25637533	ZZSXCMHEHLRVHQ-AWEZNQCLSA-N	378.411	2.215	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	44973954	JLSGJSIMVLFLJC-HNNXBMFYSA-N	395.415	2.003	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	5377129	WEKXTEOULOHBDB-BOUUCUSLSA-N	395.550	2.463	30	40	GEEB	
O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c([nH]c(=O)[nH]c1=O)N2	5600135	AZKAOTALLSJAEN-GFCCVEGCSA-N	388.221	2.390	30	40	GEEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)C1	4898813	KJZORKCOLVWMIU-ZIAGYGMSSA-N	382.420	2.189	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(C)c(C)n23)n(C)c1=O	4386377	ZJPJNCPCDAIPFW-UHFFFAOYSA-N	393.447	2.340	30	40	GEEB	
N#CC1(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)CCCCC1	4563273	BFYXNGUCXIEHRS-UHFFFAOYSA-N	382.420	2.055	30	40	GEEB	
CNC(=O)[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)c2ccccc2O1	7253472	OHAWRRODOXLBPQ-INIZCTEOSA-N	396.472	2.061	30	40	GEEB	
N#Cc1cccc(N2C[C@]3(CCN(C(=O)c4ncc(Cl)cn4)C3)CC2=O)c1	1614931724	QKKSYCGZWPAJCR-LJQANCHMSA-N	381.823	2.271	30	40	GEEB	
Nc1nnnn1/N=C/c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1	8659856	LLCDWOPQLWUKFI-DEDYPNTBSA-N	399.459	2.026	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1	5408703	YYJKYTCKPQANBG-GHNGSUTGSA-N	381.432	2.074	30	40	GEEB	
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Cc1ccc2c(c1)CCO2	48460317	RLNIRFDWTPXTJA-UHFFFAOYSA-N	375.402	2.296	30	40	GEEB	
CCOc1ccc(S(=O)(=O)Nc2cccc(/C(N)=N\O)c2)cc1OCC	58061796	DUABQKIXCPMUCK-UHFFFAOYSA-N	379.438	2.379	30	40	GEEB	
CCCCN(C)C(=O)c1ccc(C)c(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	71328639	KSSZZDUTZRZEIX-HZPDHXFCSA-N	395.550	2.357	30	40	GEEB	
CC(=O)Nc1cccc(-n2cnnc2SCC(=O)NC2(C#N)CCCC2)c1	12538696	HKJNQCFMVKAFMY-UHFFFAOYSA-N	384.465	2.270	30	40	GEEB	
N#Cc1cnn(-c2ccccc2NS(=O)(=O)c2cccc3nsnc23)c1N	19079982	BGRFJRWWKZUXOW-UHFFFAOYSA-N	397.445	2.132	30	40	GEEB	
N#Cc1ncn(CCNC(=O)N2CCC(CCc3ccc(F)cc3F)CC2)n1	594250832	XMIKVOPMOWEMGE-UHFFFAOYSA-N	388.422	2.482	30	40	GEEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCCO4)cs3)n2)C1	585293506	IHJONMUDATYLKR-CYBMUJFWSA-N	399.480	2.157	30	40	GEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2cccs2)cc1	15079956	ANMCSJCVOHXCEF-KRWDZBQOSA-N	386.473	2.217	30	40	GEEB	
CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)Nc3cccc(C#N)c3)c(=O)n1C2	4258959	RTYYWGHSWYPTKR-JKSUJKDBSA-N	391.431	2.330	30	40	GEEB	biogenic,in-vitro
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)[C@@H]1O[C@H]1C3=O)=CC2=O	100249847	AVBFKEHAFCGOKT-VXKWHMMOSA-N	390.347	2.324	30	40	GEEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2cccc(Cl)c2)[nH]c1=O	20555662	BCACUWYNHHTQCE-UHFFFAOYSA-N	377.832	2.286	30	40	GEEB	
Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1[N+](=O)[O-]	16742014	FBQPRNHYSHQOJT-UHFFFAOYSA-N	387.355	2.395	30	40	GEEB	
C=CCOc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC	12904418	ANVMXFUIJYFXDH-UHFFFAOYSA-N	390.417	2.216	30	40	GEEB	
N#CCCNC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1	5772633	UEFXAHXKTWXTOO-UHFFFAOYSA-N	398.536	2.434	30	40	GEEB	
C=CCNC(=O)NC(=O)CN(Cc1ccc(OC(F)F)c(OC)c1)C1CC1	8881778	PYONGSNYZOLYIS-UHFFFAOYSA-N	383.395	2.273	30	40	GEEB	
O=[N+]([O-])c1c(F)cccc1S(=O)(=O)/N=C(\O)c1cccc2c1OCCO2	95467916	ADZQATHKANRZMY-UHFFFAOYSA-N	382.325	2.199	30	40	GEEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nc2cc(Cl)ccc2c1=O	89382576	RHXVKBXLCXMLOV-UHFFFAOYSA-N	392.912	2.102	30	40	GEEB	
Cc1ccccc1NC(=O)C(=O)[C@@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	1629291	OHHXULRZCAOPGO-MRXNPFEDSA-N	395.331	2.372	30	40	GEEB	
CC1(C)Cc2c(C#N)c(OCC(=O)N3CCOCC3)nc(-c3ccco3)c2CO1	12323386	WNZJVVHPFJNXAR-UHFFFAOYSA-N	397.431	2.302	30	40	GEEB	
Cc1ccc(C(=O)C[C@H]2S/C(=N\N=C3\CSC(=O)N3)NC2=O)cc1C	12583151	YUXZOMYRUGPLSF-GFCCVEGCSA-N	376.463	2.234	30	40	GEEB	
COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)NC1(C#N)CCCCC1	6539559	GZSWPHVTCPPMAS-UHFFFAOYSA-N	382.420	2.380	30	40	GEEB	
Cc1nn(CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c(=O)c(C#N)c1C	7385494	HXUSBZKUHPJIMS-FQEVSTJZSA-N	396.447	2.017	30	40	GEEB	
CC(=O)N1CCC(=NOC(=O)c2ccccc2I)CC1	408610011	QDVSZJVZBOHSGE-UHFFFAOYSA-N	386.189	2.446	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	32507234	VPDBSJZNYVSNAX-WPIBOPBSSA-N	382.507	2.487	30	40	GEEB	
Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N1CCCC1	40286903	ILYVHSWKLQMITN-UHFFFAOYSA-N	376.438	2.499	30	40	GEEB	
COc1ccc([C@H](CNC(=O)c2ccc(C#N)cc2)N2CCOCC2)cc1OC	12807835	HFNMIFHMKYVWDQ-IBGZPJMESA-N	395.459	2.379	30	40	GEEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1O	409358502	KVJYVXGMBCPKDQ-UHFFFAOYSA-N	390.193	2.461	30	40	GEEB	
CCCCOC(=O)c1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1	7441984	JGXZKDKUYRFBRW-UHFFFAOYSA-N	382.420	2.327	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O	408719547	NRTYWJIBYFLLNQ-FRLGYANCSA-N	391.221	2.304	30	40	GEEB	
CCOc1ccc2nc(NCCNC(=S)NCCCOC)c(C#N)cc2c1	20151225	YCZKXUUXYKELFC-UHFFFAOYSA-N	387.509	2.418	30	40	GEEB	
C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@H](C)C2	20801814	GJJMVCUEMJZZTC-CQSZACIVSA-N	395.463	2.395	30	40	GEEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309240	YNOIDDSADRBWTJ-WPIBOPBSSA-N	382.507	2.343	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1	102562565	QQXGANUYFAPABL-IBOXJLQUSA-N	391.420	2.318	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccnc1	102932360	GXEIWADTFUMMLA-SELCWUDQSA-N	382.416	2.467	30	40	GEEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NC[C@H]1CCCO1	20051720	FOKMHRZFGGDAQO-CQSZACIVSA-N	393.447	2.058	30	40	GEEB	aggregator
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1	4334021	IOBYKEWSHYWCSZ-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
CCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)[nH]c(=O)c1C#N	5238982	BTSHQCBJVBNQCO-UHFFFAOYSA-N	375.479	2.270	30	40	GEEB	
COc1ccc2[nH]cc(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3CCO)c2c1	32056355	HXUZJVYFDJLLQJ-ZDLGFXPLSA-N	398.440	2.397	30	40	GEEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1	6261674	WIISLKCSRVBEPY-ATVHPVEESA-N	391.339	2.273	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@@H](C(=O)c3cccs3)[C@@]12C#N	35323557	WGCCAMKQQJNVJK-DJIMGWMZSA-N	398.448	2.430	30	40	GEEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@H](O)COc1ccc(C#N)cc1)C2=O	8395395	ZKARIUKMRYBMDJ-ZJTDPSCFSA-N	385.464	2.435	30	40	GEEB	
COC(=O)[C@H]1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccsc2C1	644726	LHSCCBOYRHOUSA-ZSPVLXODSA-N	378.475	2.475	30	40	GEEB	
C=CCNc1nnc(SCC(=O)NC(=O)NCCc2cccs2)s1	9156243	DYCOERIXEIGMCZ-UHFFFAOYSA-N	383.524	2.358	30	40	GEEB	
C=CCn1c(SCC(=O)O)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	72328140	PQISCVINGDCSET-LLVKDONJSA-N	376.438	2.140	30	40	GEEB	
N#Cc1ccc(O[C@H]2CN(C(=O)Cc3cccs3)Cc3ccnn3C2)nc1	247702011	AHEOVLIREQXOCT-INIZCTEOSA-N	379.445	2.244	30	40	GEEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[C@H](O)C(=O)O	1569992580	XRKTYJYKLZKYJU-DXJAYMEGSA-N	390.476	2.120	30	40	GEEB	
C=CCn1cc(CN2CCC(c3nnsc3S(C)(=O)=O)CC2)c(C)n1	12121338	DNHROPIVKQXEGK-UHFFFAOYSA-N	381.527	2.012	30	40	GEEB	
CCn1cnc2c(N3C[C@H]4CN(c5ncc(C#N)cc5Cl)C[C@H]4C3)ncnc21	2087044433	GLDVOLWKESVBFS-OKILXGFUSA-N	394.870	2.339	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCO)c(OC)c1	102877651	GUAINKMZCRCLKN-GHNGSUTGSA-N	383.400	2.118	30	40	GEEB	
CCOC(=O)/C=C1/S[C@H](C)C(=O)N1CC(=O)N(CCC#N)c1ccccc1	2726098	XNTYDKRRKJWIIM-RFRKOGIWSA-N	387.461	2.302	30	40	GEEB	
O=C1N[C@H]2C=CC=C[C@@H]2/C1=N\Nc1nc2ccccc2c(=O)n1-c1ccccc1	101654674	GTCBVNSLBNEFGJ-SRCUKGRSSA-N	383.411	2.394	30	40	GEEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCOc2cccc([N+](=O)[O-])c2)C1=O	40116378	AWGCFKYGAHVKPG-IBGZPJMESA-N	380.360	2.312	30	40	GEEB	
N#Cc1cccc(N2CCOC[C@]3(CCCN(C(=O)c4csnn4)C3)C2)c1	1146816810	VPEAURFLQNYQHX-LJQANCHMSA-N	383.477	2.169	30	40	GEEB	
Cn1c(=O)c2c(nc3n(-c4ccc(C#N)cc4)c(-c4ccccc4)cn23)n(C)c1=O	1437202	PIDCLQDWPDLWJA-UHFFFAOYSA-N	396.410	2.214	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1	225800744	QFPBCKFOZSBVFC-QGZVFWFLSA-N	378.432	2.076	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101300125	PGUYIOUTQNSYBR-SHRMWOLDSA-N	395.550	2.400	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cnc2ccccc21	12549377	PBXXCEDAZVZZFW-UHFFFAOYSA-N	377.448	2.352	30	40	GEEB	
COCc1cc(C)n(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c(=O)c1C#N	409410978	BQNZEDXVFKEEQH-UHFFFAOYSA-N	390.783	2.375	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccncc1	2374118	MJXJYWZUKBDJTM-UHFFFAOYSA-N	394.460	2.356	30	40	GEEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C([n+]2ccccc2)C(=O)c2ccccc21	8381465	PSIMRCFYBADBMH-UHFFFAOYSA-O	391.428	2.200	30	40	GEEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)c1c([nH]c(=O)[nH]c1=O)N2	18200794	YPBPOFHDUHOTJG-QLJPJBMISA-N	376.372	2.009	30	40	GEEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCc3ccccn3)c(=O)c21	72335375	YOTZZIGMGSZUBI-UHFFFAOYSA-N	377.404	2.150	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc([N+](=O)[O-])c1O	222355425	HGHIZIFUXFKANL-BCMFWRLBSA-N	397.387	2.086	30	40	GEEB	
N#Cc1cccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1	5229238	KSEIRJATUUQVHG-UHFFFAOYSA-N	375.475	2.266	30	40	GEEB	
CCc1ncnc(N2C[C@@H]3CN(c4nc5c(cc4C#N)COCC5)C[C@H]3C2)c1F	1888869937	OHFAZJRKTSUHAP-HOTGVXAUSA-N	394.454	2.090	30	40	GEEB	
N#Cc1ncccc1N1CC[C@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1	1888881774	MVLFHXFCOJPGDK-NSHDSACASA-N	389.341	2.315	30	40	GEEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)c1	4088436	QOBPXCPWGLPPHZ-ZDLGFXPLSA-N	397.383	2.281	30	40	GEEB	biogenic
O=C(O)C[C@H]1S/C(=N\N=C\c2ccccc2O)N(c2ccc(O)cc2)C1=O	4159200	ZYQFBMNMGDEGFH-LBWDYHQASA-N	385.401	2.411	30	40	GEEB	
COC(=O)c1ccc(COC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)o1	6947462	YKGMYHVPNOUTJI-YBFXNURJSA-N	375.333	2.279	30	40	GEEB	
N#CCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1	5972725	MWAIKKCZZPMXDB-UHFFFAOYSA-N	377.466	2.142	30	40	GEEB	
COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCC(=O)OC(C)C	408599926	OUCQKNPEJPUYCU-REZTVBANSA-N	382.463	2.220	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(C(=O)c2cc(Cl)ccc2F)CC1	40120026	DXTHUHDHSWLGMB-LJQANCHMSA-N	394.878	2.291	30	40	GEEB	
CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)c2ccc3c(c2)COC3)s1	50206868	DJKKPNIKZFGKKR-UHFFFAOYSA-N	380.447	2.108	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	5225776	DPVSWUOKBXEBRG-DCMULQSBSA-N	389.296	2.070	30	40	GEEB	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1	5550599	RYLZFHYYSGMEIS-UHFFFAOYSA-N	395.893	2.420	30	40	GEEB	
C/C=C/Cn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	5725464	YTXQAMULLFEECW-GNZWZSSRSA-N	386.843	2.489	30	40	GEEB	
CC(C)c1ccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	6658865	KHNXSFWPUXFNJN-NHWLHPCLSA-N	377.491	2.325	30	40	GEEB	
COC(=O)c1sc(S(=O)(=O)Nc2ccc(C#N)cc2)c(C(=O)OC)c1C	16129055	SDAMXTSSJFHXCD-UHFFFAOYSA-N	394.430	2.302	30	40	GEEB	
N#Cc1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CS(=O)(=O)CC3)cc1	41070350	NTVCRCRAQBNQNK-UHFFFAOYSA-N	392.440	2.467	30	40	GEEB	
COC(=O)N1CCC(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)CC1	57455228	ZFIQTAASUMAHPI-UHFFFAOYSA-N	376.482	2.318	30	40	GEEB	
CC(C)n1cc(NC(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)cn1	70839288	BZGFTHMQXYCXRT-MRXNPFEDSA-N	380.408	2.179	30	40	GEEB	
COC(=O)C1=C([C@@H]2C(=O)c3ccccc3C(=O)[C@H]2OC(C)=O)C(=O)CC(C)(C)C1	255189027	NGNBLQKUZJRKOO-XLIONFOSSA-N	398.411	2.472	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	408535775	OSUGIVUYCZMQOP-INIZCTEOSA-N	395.371	2.083	30	40	GEEB	
N#Cc1ccccc1OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	12901391	SPZYRMXNPIEZBL-QGZVFWFLSA-N	376.478	2.285	30	40	GEEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	13726421	QRMPYPWIRKZFDX-GOSISDBHSA-N	399.422	2.369	30	40	GEEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	5168007	NBWDEOKWJKFSGF-HXUWFJFHSA-N	386.427	2.325	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	9580485	XBQQZLCUZDSRLK-VWJITQGSSA-N	380.491	2.015	30	40	GEEB	
CC1=CC(=O)/C(=C\Nc2cccc(S(=O)(=O)Nc3nccs3)c2)C(=O)O1	1547200737	BFLJENJHPKQWES-UKTHLTGXSA-N	391.430	2.269	30	40	GEEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCc3ccncc3)c(=O)c21	72335376	UYKQHIYMLDYQBD-UHFFFAOYSA-N	377.404	2.150	30	40	GEEB	
N#Cc1ccc(O[C@H]2CN(C(=O)Cc3ccsc3)Cc3ccnn3C2)nc1	247746547	QAAZJFUOCMRPJV-KRWDZBQOSA-N	379.445	2.244	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	104082602	PCYQGPKOWASAGK-GROYHEBESA-N	382.372	2.317	30	40	GEEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccco2)n1N	11669549	RXDXQPJPSINNAN-UHFFFAOYSA-N	390.450	2.236	30	40	GEEB	
COC(=O)c1cccc(S(=O)(=O)/N=C(\O)c2cccc(OC)c2OC)c1	58189242	KFCMTZBTWXOQRV-UHFFFAOYSA-N	379.390	2.184	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1cccs1	6813620	DKZNUFKVESLYIS-UYTDBDHRSA-N	388.445	2.095	30	40	GEEB	
Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	20673820	DSBIJNKVQNXDKH-QGZVFWFLSA-N	392.459	2.479	30	40	GEEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)COc3ccccc3)CC2)cs1	225424707	HIXNRZZFXPUQLQ-UHFFFAOYSA-N	399.516	2.097	30	40	GEEB	biogenic,in-vitro
C=C(C)CN1CCN(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)CC1	61969177	XCRCZACAWIVFBE-UHFFFAOYSA-N	392.525	2.424	30	40	GEEB	
COc1ccc(CN2CCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1F	12984122	JSXITNHIASEYSZ-UHFFFAOYSA-N	383.423	2.429	30	40	GEEB	
Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)NCCC#N)n2N)c1	26109571	SBAZGCZFSPTOMH-UHFFFAOYSA-N	388.497	2.125	30	40	GEEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2	18200802	TYADICXIHJPBGG-NHYWBVRUSA-N	376.372	2.009	30	40	GEEB	
N#Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1	49008215	KQICXRGCEKCTNH-UHFFFAOYSA-N	386.371	2.194	30	40	GEEB	
O=C(CSC/C(O)=N/S(=O)(=O)c1cc(F)ccc1F)N1CCCCC1	40129758	GXGJVWWPBKIZSU-UHFFFAOYSA-N	392.449	2.356	30	40	GEEB	
N#Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1	4320227	KUAMSHVYMNIBEB-UHFFFAOYSA-N	391.474	2.289	30	40	GEEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2c([nH]c3ccccc32)c1=O	5106774	JUTDSSNERCFSES-ZDUSSCGKSA-N	398.488	2.451	30	40	GEEB	
N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc1	6508265	MIRYTYZCXRVVCJ-UHFFFAOYSA-N	378.417	2.017	30	40	GEEB	
C/C(=N\OCC(=O)OCC(=O)N(C(C)C)C(C)C)c1ccc2c(c1)OCO2	7631811	RTZAQZZMYNZLHB-XSFVSMFZSA-N	378.425	2.345	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C\c2ccccc2)NC1=S	8665092	LAUYHDXDBVCSSV-QYFSLLALSA-N	376.393	2.430	30	40	GEEB	
C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	20795582	YWNDPKDKGQOYAC-JLCFBVMHSA-N	388.427	2.303	30	40	GEEB	
O=c1[nH]ncc(N/N=C/c2cc(Br)ccc2O)c1Br	31858819	XPLIPJBAGSAUFF-LNKIKWGQSA-N	388.019	2.447	30	40	GEEB	
C[C@@H]1c2nc(CC(=O)N3CCCC3)cn2CCN1C(=O)c1cccc(C#N)c1	585096830	BKLVUXZUHLUUAX-OAHLLOKOSA-N	377.448	2.137	30	40	GEEB	
CN1C[C@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	585102781	HLPKBRXZDZOAKG-DENIHFKCSA-N	382.508	2.462	30	40	GEEB	
Cn1cnc(-c2ccc(NC(=O)N3CC[C@H](Oc4ccc(C#N)cn4)C3)cc2)n1	590825649	SFNSWTIFUQGQQZ-KRWDZBQOSA-N	389.419	2.434	30	40	GEEB	
N#Cc1ccc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)nc1	1776001303	KLEIHFITBFBULM-UHFFFAOYSA-N	388.357	2.126	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C/N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	3656349	UHDVBTPSXLAXAC-HKBKRHGFSA-N	376.368	2.439	30	40	GEEB	biogenic
O=[N+]([O-])c1ccc(/C=N/c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	4964233	PSBRMIXCTLCQAB-QGOAFFKASA-N	375.406	2.366	30	40	GEEB	
CCN(Cc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8942959	KYFHCYMNBFJZBJ-UHFFFAOYSA-N	375.432	2.065	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504116	XNDVCAMRICYGMX-AMVIDYIJSA-N	398.506	2.105	30	40	GEEB	
C=CCNC(=O)CN1CCN(C(=O)c2oc3ccc(Cl)cc3c2C)CC1	53310249	VPRSNPIULVRSLW-UHFFFAOYSA-N	375.856	2.455	30	40	GEEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1	2790591	OBCHBSIYOWUJAE-UHFFFAOYSA-N	377.378	2.441	30	40	GEEB	
CCOc1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309078	XJLJRIGWXACAPA-WPIBOPBSSA-N	380.491	2.097	30	40	GEEB	
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3N3CCCN23)cc1	102683616	LIRWCOCGFMKMCY-HSALFYBXSA-N	388.427	2.102	30	40	GEEB	
C#CCSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1CC=C	3125256	IEDHSIYKAXXNMZ-UHFFFAOYSA-N	382.898	2.321	30	40	GEEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1	58161231	QGJYUCPAEYETOA-CMDGGOBGSA-N	392.434	2.493	30	40	GEEB	
N#CC1(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCC1	3420425	ZQNMQHGRHMFZDK-UHFFFAOYSA-N	381.402	2.175	30	40	GEEB	
COc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	4857120	XNWDIZDSFYAREL-DEDYPNTBSA-N	383.456	2.232	30	40	GEEB	
CCOCCCNC(=S)NCCNc1nc2ccc(OC)cc2cc1C#N	20151251	NEYQJRZENVXPEZ-UHFFFAOYSA-N	387.509	2.418	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	32504836	NKGOSEGNIYKFPW-WDEQPULSSA-N	382.507	2.343	30	40	GEEB	
C=C(C)CN1CCN(C(=O)CCCNS(=O)(=O)c2ccc(Cl)cc2)CC1	46084635	RPWBWTRXIYEYQR-UHFFFAOYSA-N	399.944	2.119	30	40	GEEB	
COc1cc(/C=N\Nc2cn[nH]c(=O)c2Br)cc(OC)c1OC	96300398	WFYLGVIPWLECLU-SOFYXZRVSA-N	383.202	2.004	30	40	GEEB	
CN(CC(=O)N(Cc1ccccc1)C1CC1)S(=O)(=O)c1ccc(C#N)cc1	12753753	YWMMBOULUXZYNY-UHFFFAOYSA-N	383.473	2.370	30	40	GEEB	
C=CCNC(=O)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1	2975390	HFEKMGSBRKRHBO-UHFFFAOYSA-N	395.440	2.378	30	40	GEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc5c(c4)OCO5)c(O)nc3c2c1	2281983	CXIJDHLHGDBKQC-DNTJNYDQSA-N	378.344	2.203	30	40	GEEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NC[C@@H]1CCCO1	20051717	FOKMHRZFGGDAQO-AWEZNQCLSA-N	393.447	2.058	30	40	GEEB	aggregator
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	32504118	XNDVCAMRICYGMX-MAYDYTAKSA-N	398.506	2.105	30	40	GEEB	
Cc1c(C(=O)NCC#CCOc2ccccc2C(N)=O)cnn1-c1ccccc1	90610510	BNPDHIFJHUZCHZ-UHFFFAOYSA-N	388.427	2.092	30	40	GEEB	
CCOc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)NC(=N)N)cc2)cc1	4957214	VWBIYKYJCUCGTO-QXMHVHEDSA-N	388.449	2.066	30	40	GEEB	
C=CCSc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C	10386049	OQNWQPCYFFPXDW-UHFFFAOYSA-N	376.869	2.414	30	40	GEEB	
O=c1[nH]cc(/C(O)=N/S(=O)(=O)c2ccccc2Br)cc1Cl	54429106	JFWINLPLVXFESS-UHFFFAOYSA-N	391.630	2.484	30	40	GEEB	
COc1cc(C#N)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	3374843	ZGWFEGLIBFCWMY-UHFFFAOYSA-N	392.415	2.382	30	40	GEEB	
C=CCc1cccc(/C=N/n2c(=O)[nH]c3c([nH]c4cc(OC)ccc43)c2=O)c1O	8574802	DUPPNKKCHNIWCS-SSDVNMTOSA-N	390.399	2.496	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	9112614	NERPAYVJMSWFQK-CYBMUJFWSA-N	392.506	2.097	30	40	GEEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1O[C@H](C)C(=O)O	409008712	BDIUPUZCOAVIIS-OTGIAGGSSA-N	392.433	2.168	30	40	GEEB	
COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1ccccc1	203605015	FCCYMUTTZBITQL-UHFFFAOYSA-N	390.270	2.190	30	40	GEEB	in-vitro
N#CCCNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O	24766209	QQCZBLYKKRHZSI-UHFFFAOYSA-N	396.786	2.302	30	40	GEEB	
CCCNC(=O)c1c(/N=C/c2ccc(OC)c(CN3CCOCC3)c2)cnn1C	22402139	AKZXLYZXJRMAEI-YDZHTSKRSA-N	399.495	2.151	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O	5289371	YBXUGUFMDTXVKC-RDTXWAMCSA-N	375.450	2.087	30	40	GEEB	
CCOc1ccc(S(=O)(=O)/N=C(\O)c2cncc(N3CCOCC3)c2)cc1	89991185	WTQHIUHKCIOYFA-UHFFFAOYSA-N	391.449	2.010	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1	5764264	CBRXUGKPZYICKC-UHFFFAOYSA-N	376.434	2.420	30	40	GEEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC)C2=O)cc1I	409232862	BYKOMXVPGGNJTG-FMIVXFBMSA-N	396.184	2.216	30	40	GEEB	
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3N3CCCN23)cc1	100165889	LIRWCOCGFMKMCY-ZCNNSNEGSA-N	388.427	2.102	30	40	GEEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCN(C)C	13725530	LNRAWWBJVRDUHE-GOSISDBHSA-N	398.463	2.175	30	40	GEEB	
CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9423912	URGOWWRKKVHSGO-VAVLMQFESA-N	382.507	2.487	30	40	GEEB	
CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccccc1F	20109153	SWRXWTKHMDOGIO-UHFFFAOYSA-N	390.440	2.143	30	40	GEEB	
CCc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)s1	225490709	CODNWXGSTSGQCV-GFCCVEGCSA-N	378.479	2.204	30	40	GEEB	
N#Cc1cncc(S(=O)(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c1	589293009	RFNPIDQBEXUQMZ-UHFFFAOYSA-N	378.404	2.132	30	40	GEEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	16003141	DHVLJRDDWIIUPS-JTQLQIEISA-N	377.322	2.498	30	40	GEEB	
N#Cc1ccc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	6880862	HRVCEYLCAHUSKP-OAHLLOKOSA-N	394.456	2.358	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	10339299	XRQSKBNZYJOLLE-GUYCJALGSA-N	380.444	2.204	30	40	GEEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)O)ccc3C2=O)c1	12886193	CLWYKMAUXAFYMK-PGQWVYTBSA-N	397.383	2.280	30	40	GEEB	biogenic
Cc1cc(C)nc(N/C(=N/C(=O)NC2CCCCC2)NCCc2c[nH]cn2)n1	14729876	GHLQZGKCUIZDIG-UHFFFAOYSA-N	384.488	2.459	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3c(C)cccc3C)cc2C1=O	17854985	ZHMADIHVEBMIRQ-UHFFFAOYSA-N	391.427	2.454	30	40	GEEB	
COC(=O)[C@@H]1C=CCN1C(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19592465	DMKFLJWWJPOFMA-NRFANRHFSA-N	398.422	2.221	30	40	GEEB	
O=C1/C(=C/c2cccs2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	20503488	JCEFSEZRZWZUPI-PDGQHHTCSA-N	386.473	2.180	30	40	GEEB	
N#Cc1c(CCCNC(=O)c2ccc([N+](=O)[O-])o2)nn(-c2ccc(F)cc2)c1N	25168113	FAOUCGSKZITZJE-UHFFFAOYSA-N	398.354	2.329	30	40	GEEB	
N#CCn1c(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)nc2ccccc2c1=O	102654893	BRCNKPSIMXQBMH-ZNAOMFPMSA-N	393.443	2.295	30	40	GEEB	
C[C@@H](c1cccc(C#N)c1)N(C)S(=O)(=O)c1ccc2nc(O)nc(O)c2c1	1655747041	HIZFUPLSHUCVNW-NSHDSACASA-N	384.417	2.294	30	40	GEEB	
CCN(CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc2c(c1)OCCO2	3354340	ZZKPSOOWLBFJSR-UHFFFAOYSA-N	394.431	2.229	30	40	GEEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4581509	KUDKJCKNGZBYHE-CPNJWEJPSA-N	382.428	2.426	30	40	GEEB	
Nc1ncnc(N/N=C/c2ccccc2I)c1[N+](=O)[O-]	5447294	QMEWXIQZMMEXJL-FZSIALSZSA-N	384.137	2.018	30	40	GEEB	
CCN(CC)C(=O)CN1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1	6756301	GBYICHIJSNCNLE-UHFFFAOYSA-N	399.539	2.103	30	40	GEEB	
O=C(Oc1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1)c1cccnc1	7783033	DIQLBXTWSZMUEM-ZTBJCTOSSA-N	384.461	2.278	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13115455	GLGLDJBTKYPSCX-MKRGEVTBSA-N	380.535	2.372	30	40	GEEB	
NC(=O)C1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	19399812	OIEOTGPHNJHGIO-UHFFFAOYSA-N	399.454	2.005	30	40	GEEB	
CN(CC(=O)NC1(C#N)CCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1	27298319	PYGXQKLGVDYDMC-UHFFFAOYSA-N	396.413	2.363	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@@H]1[C@@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C	100364799	POZMUPUNEIKAIE-JUBNYVGKSA-N	383.553	2.313	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl	26457460	RSCZSFXRYVJBJQ-CQSZACIVSA-N	399.278	2.408	30	40	GEEB	
COCCNC(=O)NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12	12538379	QQEIPPBLBJSCNV-UHFFFAOYSA-N	397.460	2.232	30	40	GEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1	16737463	PULOTTXPKJJELE-GOSISDBHSA-N	396.399	2.078	30	40	GEEB	
CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1	7130564	CCVKDTMILIYICN-GOSISDBHSA-N	384.457	2.250	30	40	GEEB	
CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)SCc1ccccc1	213080322	SBZYLEONJJSPLZ-CQSZACIVSA-N	380.514	2.393	30	40	GEEB	
C=CCN1/C(=N/C(=O)CSCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	5266656	AJCSKQVOOAHWCY-MPOGACDISA-N	396.559	2.203	30	40	GEEB	
C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	101152694	YXDBJVMKRTZGHB-NOCRFKNCSA-N	378.856	2.347	30	40	GEEB	
N#Cc1ccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)cc1	3431107	XBORCRSXRUETMN-SFHVURJKSA-N	387.399	2.141	30	40	GEEB	
Cc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1C[C@H]1COc2ccccc2O1	3427948	IEXFDLHVZYCAGU-IBGZPJMESA-N	396.511	2.274	30	40	GEEB	
C=CCN1CCN(C(=O)[C@@H]2CN(CC3CC3)[C@H]3c4ccccc4OC[C@@H]23)CC1	1772595896	RLOKORPLCRTMGJ-URVUXULASA-N	381.520	2.408	30	40	GEEB	
C=CCn1c(O)c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O	19359556	YGNIBFAPOYPFEM-UHFFFAOYSA-N	378.476	2.238	30	40	GEEB	
Cc1cc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)nc(N2CCCC2)n1	2079513340	YTHXNNJLGUXOPX-UHFFFAOYSA-N	389.507	2.467	30	40	GEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4[nH]3)CC2)o1	32816675	HDWUBDVMTNFPBH-UHFFFAOYSA-N	382.449	2.172	30	40	GEEB	
CCO/N=C(\CCCCCC(=O)OC)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	103542048	KAHLZIISZPLXIP-MCVCKHRISA-N	397.468	2.476	30	40	GEEB	
COC1=C[C@@H]2C3=C([C@H]2C1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c13	5160408	VKPVZFOUXUQJMW-VFVRVIDISA-N	399.443	2.276	30	40	GEEB	biogenic
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	14687882	SPWSUFUPTSJWNG-RCZBBBTKSA-N	389.459	2.383	30	40	GEEB	endogenous,in-man
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1	20503945	ADNSLTKJIBQBGF-BBTUJRGHSA-N	399.608	2.314	30	40	GEEB	biogenic,in-vitro
CCCS(=O)(=O)N1CCC(=NOCC(=O)Nc2ccc(C)c(C)c2)CC1	32935620	WSOAZFFHZKVQMR-UHFFFAOYSA-N	381.498	2.450	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	102744608	ZXRUVTNIMSYIBY-GROYHEBESA-N	386.427	2.149	30	40	GEEB	
COCC/N=c1/scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O	103458674	TVUAJMUUHUHLEM-VEDFRKEMSA-N	375.406	2.356	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccccc1	104184969	KJAAOQOQCMBFOL-GHNGSUTGSA-N	382.416	2.034	30	40	GEEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1C[C@@H]1CCCO1	225871413	UBDFCXMYUGAENV-KRWDZBQOSA-N	395.463	2.176	30	40	GEEB	
CN1C(=O)/C(=N\NS(=O)(=O)c2ccc(Br)cc2)c2ccccc21	3417897	KDOBCPIGVFEMIW-VKAVYKQESA-N	394.250	2.108	30	40	GEEB	
COc1ccc(/C=N/NC(=S)Nc2ccc(C)cc2C)cc1OCC(N)=O	3438162	QRMNBAJERRZPSM-UFFVCSGVSA-N	386.477	2.497	30	40	GEEB	
C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C#N)cc1	7612075	KDUHYCORMGKHSH-MXJOPYGZSA-N	377.429	2.305	30	40	GEEB	
N#Cc1ccccc1CSCCNC(=O)Cn1c(=O)cnc2ccccc21	7781859	HBTXLLCJEZSTEH-UHFFFAOYSA-N	378.457	2.318	30	40	GEEB	
Cc1c(Cc2ccccc2)[nH]c(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1C#N	12372015	IOSVLPFKOPMLBN-UHFFFAOYSA-N	394.460	2.182	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1	12421019	LSRKLTJLTOQNKE-CYBMUJFWSA-N	376.438	2.054	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(N(C)C)cc2)cc1	19923513	WVLBHQANYRLHDB-IBGZPJMESA-N	396.443	2.332	30	40	GEEB	
CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cccc(C#N)c1	23617067	RZESGVVHMBKSMZ-UHFFFAOYSA-N	377.853	2.294	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(C)cc1	102002683	OCPOZZKOKGATOY-IWQHBPENSA-N	386.444	2.493	30	40	GEEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1	575613225	PSHXWLFXDZTWDA-OAHLLOKOSA-N	391.424	2.333	30	40	GEEB	
COC(=O)C1(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CCCCC1	32824742	MMHLXULWVOUHNU-UHFFFAOYSA-N	383.452	2.143	30	40	GEEB	
COc1ccc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)c(OC)c1OC	9421819	ZCWRKPQAWYTIIC-RAXLEYEMSA-N	375.402	2.228	30	40	GEEB	
CCCCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1OC	23741376	BCYIBFNRRBQPLU-RCCKNPSSSA-N	394.541	2.004	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]1C2	514287898	HOYDSWRNOPSBBD-TZUXWRPQSA-N	380.481	2.054	30	40	GEEB	biogenic,in-vitro
CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c(C#N)c1C	72276905	CSXQLSHTSATELO-LBPRGKRZSA-N	375.450	2.302	30	40	GEEB	
N#CCc1c(C#N)c(N)nc(N2CCN(C/C=C/c3ccccc3)CC2)c1C#N	2646156	DFDUPTBCGKNUKR-QPJJXVBHSA-N	383.459	2.309	30	40	GEEB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O	32899003	WNSBREDBJNOITF-AOMKIAJQSA-N	381.476	2.291	30	40	GEEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)ccc1O	103980773	KCCJQDZLTYWHCM-GHNGSUTGSA-N	397.383	2.297	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101317936	RKNQVTJVGAUYLZ-IJZWUNAWSA-N	396.490	2.063	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(CC[C@H](CNC(=O)c4cccnc4)CO3)C2)c1	575402963	GDADXCIDOJPINB-QGZVFWFLSA-N	390.443	2.004	30	40	GEEB	
COc1cnc(O[C@@H]2CCN(c3ncc(Br)cc3C#N)C2)nc1	2087131234	LEPYPINKZXQYAA-GFCCVEGCSA-N	376.214	2.172	30	40	GEEB	
CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5243364	USWPCAYORGDOIJ-LHANULRTSA-N	396.534	2.277	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	8657263	IMFFOJLIMSMFSA-AWEZNQCLSA-N	395.463	2.269	30	40	GEEB	
Cc1cc(C)nc(N/N=C/c2c(N3CCCC3)nc3c(C)cccn3c2=O)n1	5446938	YAODRVMELUKFEA-CIAFOILYSA-N	377.452	2.456	30	40	GEEB	
CC(C)CCn1c(N/N=C/c2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306636	CRRYMWGBERBSFB-SRZZPIQSSA-N	386.431	2.065	30	40	GEEB	
COc1c(C2=CC(=O)C[C@@H](OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O	31157470	PHJBAEPUTMLVER-MRXNPFEDSA-N	386.356	2.351	30	40	GEEB	biogenic,in-vitro
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1COc2ccccc2C1	53046185	YKSKDARXLBKHNR-KRWDZBQOSA-N	375.432	2.270	30	40	GEEB	
CC(C)(C(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1)c1ccccc1	12935692	KHEIKLJQIHLXNI-UHFFFAOYSA-N	397.500	2.369	30	40	GEEB	
COc1cccc([C@H](NS(=O)(=O)c2ccc(C#N)cc2)c2nccn2C)c1	8746383	YZXNPPQRBLSNMP-SFHVURJKSA-N	382.445	2.368	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@H]2c2cccc(OCC)c2)c1	95463191	IMWSBRSGTGFEOG-PMACEKPBSA-N	398.484	2.283	30	40	GEEB	
CC1=C(C(=O)OC[C@@H](O)CO)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	35183189	QQZRDFDULZDKRH-HNAYVOBHSA-N	391.423	2.151	30	40	GEEB	
C/C(Cc1nnn(-c2cc(C)on2)n1)=N\OC(=O)C(Cl)=C(Cl)Cl	5212367	PMRFRVPEJOMGRF-YAXRCOADSA-N	379.591	2.306	30	40	GEEB	
C=CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(C)C)cc1)C1=C(COC1=O)N2	4496012	CJGIGKJLYRTMAN-OAHLLOKOSA-N	379.416	2.214	30	40	GEEB	
CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccccc1C#N	6602046	CGLCRYIIQRLSRS-UHFFFAOYSA-N	375.425	2.024	30	40	GEEB	
COc1ccc(S(=O)(=O)N/N=C(/CCC(=O)O)c2ccccc2)c(OC)c1	17080111	NPWBGVVRVVTUIZ-CYVLTUHYSA-N	392.433	2.251	30	40	GEEB	
N#CC1(C(=O)N2CCC[C@@H](NS(=O)(=O)c3cccc(F)c3)C2)CCCC1	78511526	HIHTYQAUPHXULY-OAHLLOKOSA-N	379.457	2.179	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCc3ccco3)C2)c1	585095974	WCGVKTHCRRGYOC-SFHVURJKSA-N	389.415	2.251	30	40	GEEB	
CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	5377199	VKHCPXLICIZALZ-MDXPNVGLSA-N	382.507	2.343	30	40	GEEB	
Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1	6929833	JRUUMKHVMPPQPU-INIZCTEOSA-N	377.400	2.402	30	40	GEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c(OC)c2)C1=O	409085231	NXWPVIREJZZRIY-LCYFTJDESA-N	377.418	2.359	30	40	GEEB	
C=CCc1ccccc1OC[C@@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	2094012	DVYHLTNLJQXMEO-RLLQIKCJSA-N	380.488	2.436	30	40	GEEB	biogenic
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c(C)c1	2626937	VIQQBPQFGUAUQT-UHFFFAOYSA-N	383.473	2.322	30	40	GEEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1	3285152	YOSORFCKMSIEMV-UHFFFAOYSA-N	382.332	2.242	30	40	GEEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1	5215668	LFMYWYNDAQDDNA-SSDVNMTOSA-N	388.387	2.416	30	40	GEEB	
COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	6590687	JARZSSNQEMJTMV-OAQYLSRUSA-N	392.415	2.059	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2cccs2)CC1	7524242	MENZMXQKDBRRBV-UHFFFAOYSA-N	389.502	2.085	30	40	GEEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1Cc1ccccc1	17950982	BJVONVIFDPXHEU-JFUXKBHTSA-N	390.464	2.002	30	40	GEEB	
C#CCN(Cc1ccc(F)cc1)C(=O)CSCC(=O)Nc1cc(C)on1	58186438	LTSOKXAWDQUCGA-UHFFFAOYSA-N	375.425	2.456	30	40	GEEB	
C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)O)CC1	72404433	NOSHDLDXZOOOBZ-QGZVFWFLSA-N	384.480	2.391	30	40	GEEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1cccc(Br)c1	90610515	AMZPAQBXCHXRLE-UHFFFAOYSA-N	387.233	2.360	30	40	GEEB	
CC/C(=N\c1ccc(Cc2ccncc2)cc1)c1c(O)n(C)c(=O)n(C)c1=O	102442976	IRHASLOKJTZWAV-HAVVHWLPSA-N	378.432	2.306	30	40	GEEB	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C	104858615	QWAXOPIZKHXEOB-LUQKVYGDSA-N	387.480	2.427	30	40	GEEB	
COC(=O)C1=C([C@H]2C(=O)c3ccccc3C(=O)[C@@H]2OC(C)=O)C(=O)CC(C)(C)C1	255189025	NGNBLQKUZJRKOO-FXAWDEMLSA-N	398.411	2.472	30	40	GEEB	
C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1	3458503	QOBDAXJJSWRUSC-UHFFFAOYSA-N	384.508	2.319	30	40	GEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CC1	5307789	QEQWEPSMAXYXFG-BCHHYXHLSA-N	384.910	2.347	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1	5408699	YYJKYTCKPQANBG-SELCWUDQSA-N	381.432	2.074	30	40	GEEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2F)c1C	6915000	FRJKGFKWGHAQIR-UHFFFAOYSA-N	394.424	2.117	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1)c1cccs1	9374926	UMMVHEVCQAOGLJ-MRXNPFEDSA-N	389.429	2.041	30	40	GEEB	
C=CCNC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1	53310385	WEKKKCOWNJPILK-UHFFFAOYSA-N	375.469	2.409	30	40	GEEB	
COC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2ccc(F)c(F)c2)c1	83891311	YQFQQLPZJYMPAN-UHFFFAOYSA-N	385.344	2.210	30	40	GEEB	
COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OC)c(OCC(N)=O)c1)C2	85879586	OLJBLSPXSDTUBH-NSIKDUERSA-N	383.400	2.399	30	40	GEEB	biogenic
N#Cc1ccc(N2C[C@@H]3CN(C(=O)C[C@H]4COc5ccccc5O4)C[C@H]3C2)nc1	1888890104	RFDKJKKPXFHMSU-KURKYZTESA-N	390.443	2.078	30	40	GEEB	
CNC(=O)c1nnn(/N=C\c2ccc(C)cc2)c1OCC(=O)c1ccccc1	33337993	ZNSUBAKBALOKCW-UUYOSTAYSA-N	377.404	2.090	30	40	GEEB	
N#Cc1c(N)n(CCNS(=O)(=O)c2ccccc2)c2nc3ccccc3nc12	3178794	NLKQMYUZFXPNGE-UHFFFAOYSA-N	392.444	2.017	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(N(C)C)cc3)C2=O)cc1	408536116	PUCUENICWTWJNE-QGZVFWFLSA-N	380.404	2.363	30	40	GEEB	
COc1ccccc1NC(=O)C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O	71280010	MJUDPXBUVWRWEM-UGVMZYNRSA-N	399.838	2.155	30	40	GEEB	
CCOc1ccc(/C=C/C(O)=N/S(=O)(=O)c2cccc(-n3cnnn3)c2)cc1	40129807	KCLKGHSCGVFUCH-DHZHZOJOSA-N	399.432	2.420	30	40	GEEB	
C[C@H](/C(O)=N/S(=O)(=O)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1	54429007	NHZHJHMQZXKEMQ-GFCCVEGCSA-N	385.438	2.474	30	40	GEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)s1	4311905	NIASVLGXCXGFEI-OAHLLOKOSA-N	386.477	2.295	30	40	GEEB	
N#Cc1cnn(C2CCOCC2)c1NS(=O)(=O)c1ccc2c(c1)CCCO2	562374802	IZJTVPSPHMULQY-UHFFFAOYSA-N	388.449	2.232	30	40	GEEB	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	169690729	GYVXFQQQJCYEAG-ISIHTBABSA-N	391.221	2.391	30	40	GEEB	
COc1ccc(CNC(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1	206608723	GIVCGGMPQQIUNG-UHFFFAOYSA-N	380.452	2.073	30	40	GEEB	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1	6545517	WDDQNCBIXXUGMQ-UHFFFAOYSA-N	389.864	2.358	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccc(C)cc2)n(C)c1=O	8706213	FKKVZZQUERLXCM-HNNXBMFYSA-N	392.463	2.348	30	40	GEEB	
N#Cc1ccc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1	8392176	MNCXXMGGJFDXLB-UHFFFAOYSA-N	395.440	2.325	30	40	GEEB	
C=CCNC(=O)NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	3325537	KSVOEKLBOSDKGA-SECBINFHSA-N	375.208	2.316	30	40	GEEB	
N#Cc1ccc(N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)nc1	12974144	HQNAQNXTRMZWSP-KRWDZBQOSA-N	378.432	2.126	30	40	GEEB	
COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5341573	GRGFEWGMUYJDHN-LHANULRTSA-N	396.534	2.338	30	40	GEEB	
CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9423911	URGOWWRKKVHSGO-NGITZIGVSA-N	382.507	2.487	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccccc2F)n2nnnc2N1	10232413	GJOWGBKVJGMRCR-AWEZNQCLSA-N	385.380	2.199	30	40	GEEB	
Cc1ccc(Br)cc1C(=O)N(C)C1CN(c2nccnc2C#N)C1	1775972998	BEDZNTTZZLDWML-UHFFFAOYSA-N	386.253	2.380	30	40	GEEB	
CN1CCN(/N=C/c2cc(Br)c(O)c(Br)c2)CC1	25337875	CRJFHEHYVBLWCW-OVCLIPMQSA-N	377.080	2.499	30	40	GEEB	
CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1	58211162	VNBZDMZZVOOWAH-KRWDZBQOSA-N	375.494	2.217	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	20445305	FMJRVLCLDQSRMQ-KRGDBVFUSA-N	382.507	2.343	30	40	GEEB	
COc1ccc(C/C(N)=N/OC(=O)c2cc(OC)c3c(c2OC)OCO3)cc1	85408766	ZDXZFCPDWRMTFV-UHFFFAOYSA-N	388.376	2.113	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1	70640184	MUCGDMLIKIMHQK-OAHLLOKOSA-N	377.322	2.365	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507326	IQPWPIBQQONSPO-BDNKIJGJSA-N	384.498	2.469	30	40	GEEB	
C#CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCN3C(=O)C3CC3)nn2c1C	257251096	JPIRAGZGOJMJRL-IBGZPJMESA-N	393.491	2.102	30	40	GEEB	
CCCCN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O	100134110	JKORNPADDKBNBY-NZSAHSFTSA-N	389.408	2.081	30	40	GEEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)[C@@H]1CCS(=O)(=O)C1	32819612	QOAXEYGLQYECGZ-QWHCGFSZSA-N	395.550	2.192	30	40	GEEB	
NC(=O)c1cc(-c2cs/c(=N/C3CC3)n2/N=C/c2ccccn2)ccc1O	103212056	FMNKLPAFUDNEHQ-MQOCBZJFSA-N	379.445	2.361	30	40	GEEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1	2061568	VYKXQRZXFAHNGE-UHFFFAOYSA-N	384.413	2.417	30	40	GEEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(N)nc(=O)c1[C@H]2c1ccc2c(c1)OCO2	18222316	KFCCBKOVBDWYMH-AWEZNQCLSA-N	380.404	2.281	30	40	GEEB	
COc1ccc(OCC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)cc1	65562950	MLKDPNMDMIPHJQ-SFHVURJKSA-N	397.456	2.486	30	40	GEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	95346223	IAVIITYUVRSLLI-QDASYUEBSA-N	382.507	2.343	30	40	GEEB	
CCOc1cccc([C@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)c1	10339275	GZHOWWZTADXTKH-KRWDZBQOSA-N	396.443	2.049	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311494	UXKBZXPAQVNTLF-SWUFVRTESA-N	378.397	2.327	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	5225768	DPVSWUOKBXEBRG-UTBUBNTNSA-N	389.296	2.070	30	40	GEEB	
CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCO2	5403792	HBKNMNBZAZLAFB-IDUWFGFVSA-N	376.434	2.386	30	40	GEEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	8921835	TYFWEPGBOZTAAE-BJMVGYQFSA-N	399.447	2.244	30	40	GEEB	
N#Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)c1	96101441	YNUKNOQUSAPQLZ-GFCCVEGCSA-N	377.326	2.309	30	40	GEEB	
CC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	6671589	NNDHGJAZLRHBCN-RNCFNFMXSA-N	380.426	2.318	30	40	GEEB	
N#Cc1cccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)c1	3428704	PAYWYIIZASLCLH-UHFFFAOYSA-N	389.415	2.356	30	40	GEEB	
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccccc12	5482534	NJKSHPRTIYLYSC-OAQYLSRUSA-N	398.415	2.032	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1	12782972	LXAIDFYOBDDENR-LJQANCHMSA-N	395.484	2.296	30	40	GEEB	
Cc1nn(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c(=O)c(C#N)c1C	12814940	LJULVRLKIILOKC-UHFFFAOYSA-N	393.447	2.043	30	40	GEEB	
N#Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1	16525357	MMTBFYHYMPMHMF-UHFFFAOYSA-N	389.452	2.083	30	40	GEEB	
C#CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1OC	17185553	JYPHXGVXKJFIFP-UVTDQMKNSA-N	377.443	2.383	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)Cc1ccc(C(=O)OC)cc1	19933086	YRVARVOSKCGFHN-UHFFFAOYSA-N	388.445	2.331	30	40	GEEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c1	40050231	JCCHMVRJOZNMJJ-QGZVFWFLSA-N	384.432	2.244	30	40	GEEB	
COc1ccc(Cc2n[nH]c(/N=C(\O)Cn3cnc4sccc4c3=O)n2)cc1	95472981	MNIAIEKJCKFSHX-UHFFFAOYSA-N	396.432	2.464	30	40	GEEB	
COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCCC1	725417294	CRHJXEGYKVQCAU-UHFFFAOYSA-N	381.303	2.169	30	40	GEEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102525490	BFWUJHRHFWCTDF-HVESIFNPSA-N	396.355	2.491	30	40	GEEB	
N#Cc1ccccc1CS(=O)(=O)NC(=O)[C@H]1COc2ccc(Cl)cc2C1	42306559	HARHWJPGHNPWDI-OAHLLOKOSA-N	390.848	2.409	30	40	GEEB	
CC(=O)Nc1ccc([C@H](O)/C(=N\N)c2nc3ccc(Cl)cc3nc2O)cc1	104296419	WRGNQKACZMRGKU-HZRSJKMUSA-N	385.811	2.344	30	40	GEEB	
C[C@@H](/C(O)=N/S(=O)(=O)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1	54429005	NHZHJHMQZXKEMQ-LBPRGKRZSA-N	385.438	2.474	30	40	GEEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2	18200804	TYADICXIHJPBGG-ABAIWWIYSA-N	376.372	2.009	30	40	GEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cccs1	9138527	YBWVHAVANKBHMR-LFIBNONCSA-N	396.450	2.123	30	40	GEEB	
COC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c1	408740710	LVLIPSYGCXNRLX-BBJIBYMTSA-N	381.413	2.240	30	40	GEEB	
CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)Nc1nnc(SCC#N)s1	80344097	CBAOOLIQTTYXIN-MRVPVSSYSA-N	387.512	2.402	30	40	GEEB	
CCc1nnc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)s1	15879927	PSMLCHRXUFVENY-UHFFFAOYSA-N	393.475	2.312	30	40	GEEB	
COC(=O)C1=C(C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O	238765512	XAAGSDPMXASTEG-UHFFFAOYSA-N	388.331	2.427	30	40	GEEB	biogenic,in-vitro
Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	7983408	IIPMNNQIHDPRKY-UHFFFAOYSA-N	379.825	2.315	30	40	GEEB	
COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@H]2/C=N/NC(N)=S)cc1	5345238	IHQDPLQDRJMOQY-GMWGAGRASA-N	380.520	2.118	30	40	GEEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(NC(N)=O)c(=N)c1[C@@H]2c1cccs1	17247536	WDKLUUYPORTBSP-CYBMUJFWSA-N	385.449	2.214	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCc3ccco3)C2)c1	585095973	WCGVKTHCRRGYOC-GOSISDBHSA-N	389.415	2.251	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)CC(=O)[C@@]3(C)[C@H]1C2	514288187	UITGVOXJDDHQNX-MBFASKGPSA-N	378.465	2.262	30	40	GEEB	biogenic,in-vitro
C=CCN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101225064	GAOXBPQNSSAYMA-GGNAOWBESA-N	384.910	2.166	30	40	GEEB	
N#C[C@H](C(=O)CCNS(=O)(=O)c1ccccc1F)c1nc2ccccc2[nH]1	32682235	GMPHCONHXWDDRL-GFCCVEGCSA-N	386.408	2.247	30	40	GEEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)N(CCC#N)CCC#N)ccc1C	57027435	FKIIVBLXVWURMQ-UHFFFAOYSA-N	376.482	2.295	30	40	GEEB	
Cc1ccc(S(=O)(=O)NC(=O)CSc2nc(C)cc(C)c2C#N)cc1	938180	SACZCTISRZORRC-UHFFFAOYSA-N	375.475	2.476	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1	1889431	IBWKIBXAAMZWKM-UHFFFAOYSA-N	379.482	2.443	30	40	GEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CC1	17748557	VBNAMHIERXFFRT-OFXSGMSSSA-N	384.910	2.347	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)COc1ccccc1C#N	15202211	YPEZXSDNXAQTDP-UHFFFAOYSA-N	399.472	2.167	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101300118	PGUYIOUTQNSYBR-VIOBMPLLSA-N	395.550	2.400	30	40	GEEB	
COc1cc(C#N)ccc1OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2	3374698	IKGFZNNRMVIQMC-UHFFFAOYSA-N	383.360	2.065	30	40	GEEB	
C=CCN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	32916401	RLPDCSSIBICZCW-GOSISDBHSA-N	397.456	2.081	30	40	GEEB	
C=CCSc1ccccc1NC(=O)Cn1cc(Br)c(=O)[nH]c1=O	10036938	WMLVZWLDMUEAOS-UHFFFAOYSA-N	396.266	2.216	30	40	GEEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O	16616841	GTEIAWWHWVTUSQ-LJQANCHMSA-N	380.429	2.342	30	40	GEEB	
COc1ccc(-c2ccc(=O)n(C/C(O)=N/c3nc(C(F)(F)F)n[nH]3)n2)cc1	95477993	AGUXAQXGVPFSOQ-UHFFFAOYSA-N	394.313	2.344	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@@H](C(=O)c3ccccc3)[C@]12C#N	105106695	BFPCQEWUBCLBIQ-NEWSRXKRSA-N	392.419	2.368	30	40	GEEB	
CCCN1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409130907	OFMDLSHVHXRUKK-UVTDQMKNSA-N	397.478	2.401	30	40	GEEB	
N#Cc1ccc(CN2CC3(C2)OC(=O)N2CCN(Cc4ccccc4)C[C@@H]23)cc1	1549162062	MSOYBYLHZLUVNI-OAQYLSRUSA-N	388.471	2.449	30	40	GEEB	
Cc1nnc(S)n(/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1=O	102419707	PYCHYMZRBVHPKH-SRZZPIQSSA-N	389.444	2.365	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1	225481230	AJCXTJGDYBAOJY-DRDHIDPGSA-N	378.388	2.160	30	40	GEEB	
COC(=O)C(C(=O)CSc1nnc(C2CC2)n1C)=C1Nc2ccccc2N1	7235262	SWIFGXNLRKYNKQ-UHFFFAOYSA-N	385.449	2.276	30	40	GEEB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	2661934	XSWVYQYKIVBYPR-OAQYLSRUSA-N	376.416	2.440	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1	29890584	JUMVOUIIMBFKLJ-UHFFFAOYSA-N	387.417	2.262	30	40	GEEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1	4621815	NGPKBJIWYWVEEZ-UHFFFAOYSA-N	379.507	2.272	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)s1	16685362	QYEOFBINRMAKLA-HWPZZCPQSA-N	395.510	2.255	30	40	GEEB	
CC1=C(C(=O)OC[C@@H](O)CO)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	35183188	QQZRDFDULZDKRH-KXBFYZLASA-N	391.423	2.151	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)OC)c1	223799983	HBKMDLZZLOLIBV-UHFFFAOYSA-N	388.445	2.498	30	40	GEEB	
CCCCN(C(=O)CSc1nc(C)cc(C)c1C#N)[C@@H]1CCS(=O)(=O)C1	5643015	MNHVTIODVNTTKJ-OAHLLOKOSA-N	395.550	2.478	30	40	GEEB	
O=[N+]([O-])c1cccc(/C=N/N2CCN(/N=C/c3cccc([N+](=O)[O-])c3)CC2)c1	1700702	CWEHKNGBRVUIRN-IWGRKNQJSA-N	382.380	2.489	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318012	XSULBANZPFBFGZ-GGCZTWNDSA-N	396.490	2.063	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313556	RSVQPNVZNKTLFV-NHYXNVPJSA-N	382.507	2.343	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O	5156713	YOMYBYWWPOHRBV-CQSZACIVSA-N	395.463	2.269	30	40	GEEB	
CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5307244	ANAUNPNCZCKBAK-MCYOWCNASA-N	395.550	2.400	30	40	GEEB	
CCNc1nc(NCC)nc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1	4857752	MCKASLQIWUEBJV-KEBDBYFISA-N	375.433	2.207	30	40	GEEB	
COC(=O)c1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)cc1	5408805	BLNMOTVRQKKNGU-KRWDZBQOSA-N	397.383	2.356	30	40	GEEB	
CN(CCC#N)C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1	7237869	ZNCXWMOBEGOUBI-UHFFFAOYSA-N	379.416	2.397	30	40	GEEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccccc1C(N)=O)N(C)CC3)OCO2	20111704	DZNYTADGACUPSA-MRXNPFEDSA-N	394.427	2.134	30	40	GEEB	biogenic
N#CCc1ccc(OC[C@@H](O)CNCc2ccc(CN3CCOCC3)cc2)cc1	23717738	YGZBNHMIULRDRN-QFIPXVFZSA-N	395.503	2.114	30	40	GEEB	
Cc1cccc(N2CCN(CCCNS(=O)(=O)c3ccc(C#N)cc3)CC2)c1	32825853	LANDTCDQJSOVCT-UHFFFAOYSA-N	398.532	2.357	30	40	GEEB	
CC(C)N1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO	72321187	ZLOINDOGJUKRFR-TZIWHRDSSA-N	393.443	2.480	30	40	GEEB	biogenic,in-vitro
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)n1	13692714	CPZTUFCMNCHNJA-SFHVURJKSA-N	398.438	2.372	30	40	GEEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCN(C)C	13725526	LNRAWWBJVRDUHE-SFHVURJKSA-N	398.463	2.175	30	40	GEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	95346224	IAVIITYUVRSLLI-WTIYMYMHSA-N	382.507	2.343	30	40	GEEB	
C=CCOc1ccccc1/C=C1\SC(=S)N(CCS(=O)(=O)O)C1=O	5371414	UOWBCMLWGKKTCF-RAXLEYEMSA-N	385.488	2.340	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5426970	IAVIITYUVRSLLI-NHYXNVPJSA-N	382.507	2.343	30	40	GEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1	5457981	TYLTWFDBNDVDPG-IBGZPJMESA-N	394.427	2.410	30	40	GEEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN)cc1OC	19848388	JAYFDPAOMSETEX-GOSISDBHSA-N	382.416	2.241	30	40	GEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccncc2)C(=O)C(=O)N1CCCN(C)C	102861476	YVFVYVNLPQWBQF-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(F)cc1	101478510	WZEODUWPSMPPDX-SELCWUDQSA-N	382.391	2.384	30	40	GEEB	
N#CCc1ccc(OC[C@H](O)CN2CCC(NC(=O)c3ccccc3)CC2)cc1	25305219	OLWLYSJZZRTDPZ-OAQYLSRUSA-N	393.487	2.387	30	40	GEEB	
CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2cn3ccccc3c2C#N)c1	14851611	WROLDZXJRZJQFH-UHFFFAOYSA-N	387.392	2.215	30	40	GEEB	
N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)N3CCCO3)cs2)n1	585294968	WSIDJEPXEKSPDE-AWEZNQCLSA-N	385.453	2.115	30	40	GEEB	
C[C@@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@@H]2[N+](=O)[O-]	5677736	PCUWLUHNCMDTPV-IDCNUPLLSA-N	377.418	2.009	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(F)cc1	4127504	RNKCJFOKJLSLEY-OOSNJVJTSA-N	390.407	2.324	30	40	GEEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C(C(=O)OCC)=C(N)O2	6589232	GCPIIIRZSSXXIB-GFCCVEGCSA-N	385.445	2.306	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639174	OLMIBHLPMFQEEP-DRYFDLRVSA-N	376.862	2.491	30	40	GEEB	
N#Cc1ccccc1OCC(=O)OCCCOC(=O)COc1ccccc1C#N	12784746	KUILPQZYMYIYQM-UHFFFAOYSA-N	394.383	2.364	30	40	GEEB	
Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(C#N)cc1	9582640	YEQQXEBSBJIUIG-UHFFFAOYSA-N	381.417	2.185	30	40	GEEB	
N#Cc1c(F)cccc1NCc1ccccc1S(=O)(=O)N1CCOCC1	30770145	GGJZHDTXYNPELN-UHFFFAOYSA-N	375.425	2.330	30	40	GEEB	
O=C(NC/C(O)=N/c1nc(Cc2cccc(F)c2)n[nH]1)c1ccc2c(c1)OCO2	95464959	DLZJTHNVXVPYFQ-UHFFFAOYSA-N	397.366	2.281	30	40	GEEB	
C=C(C)CN(CC)C(=O)COC(=O)C12C[C@@H]3C[C@H](CC(NC(C)=O)(C3)C1)C2	102788165	AIDFTNFNNFLCOL-AMZMEHNNSA-N	376.497	2.429	30	40	GEEB	
CO[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	118922942	KOXOWQKPGDYXNG-PMDVZJNISA-N	376.493	2.436	30	40	GEEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	250665347	RPHXSENWBDUYGG-HDEMRVJASA-N	379.372	2.138	30	40	GEEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C#N)cc1	10213053	RUWJOZNFJOXUDS-IBGZPJMESA-N	377.400	2.319	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O	5289389	YBXUGUFMDTXVKC-KSSFIOAISA-N	375.450	2.087	30	40	GEEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	4514284	UKEFGCVUPLKXTH-HXUWFJFHSA-N	380.379	2.493	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1COc2ccccc2C1	53046183	YKSKDARXLBKHNR-QGZVFWFLSA-N	375.432	2.270	30	40	GEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)O)c(OC)c1	20113180	SDXPRUMGDADADT-SFHVURJKSA-N	397.383	2.367	30	40	GEEB	biogenic
COc1cc2nc(COc3ccc(C#N)cc3)n(CC#N)c(=O)c2cc1OC	2639138	KBLJUYQSMRCLQW-UHFFFAOYSA-N	376.372	2.388	30	40	GEEB	
C=CCN(CC(=O)NCc1ccccc1)S(=O)(=O)c1cccc(C(C)=O)c1	32510266	GHXCQIXEBOAVTC-UHFFFAOYSA-N	386.473	2.382	30	40	GEEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O	32899002	WNSBREDBJNOITF-ZHRRBRCNSA-N	381.476	2.291	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1	86053400	XYHGSTQIUGVWLN-PLDZJGDPSA-N	382.507	2.487	30	40	GEEB	
N#C[C@@H](NC(=O)CN1CCN(C2CC2)C1=O)c1cccc(Br)c1	597043642	VWOITUQNPSLDEV-CQSZACIVSA-N	377.242	2.030	30	40	GEEB	
Cc1cc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)nc(C)n1	1889090976	LNSUFUVNAZMCLP-UHFFFAOYSA-N	385.556	2.108	30	40	GEEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)cc1	2479039	RVCVSGOYXPOMQP-GOSISDBHSA-N	384.407	2.462	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@H](C(=O)c3ccccc3)[C@@]12C#N	35323774	BFPCQEWUBCLBIQ-QXAKKESOSA-N	392.419	2.368	30	40	GEEB	
COCCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N	12421170	ZNMZOVGQBIBKRR-UHFFFAOYSA-N	376.438	2.056	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1cccc(F)c1)N(C)C	40007689	VQXBRHLVFSDHLP-LJQANCHMSA-N	384.455	2.354	30	40	GEEB	
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	20461019	JBIWUFNXTSISMG-SFHVURJKSA-N	388.445	2.417	30	40	GEEB	
C#CCN1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)CC1	58268447	ZTIPOCGADQBGNN-UHFFFAOYSA-N	377.891	2.469	30	40	GEEB	
COCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12	2256572	FQDRGFPEMWRYKM-SSDVNMTOSA-N	394.460	2.487	30	40	GEEB	
O=C(O)C[C@H]1S/C(=N\N=C/c2ccccc2O)N(c2ccc(O)cc2)C1=O	5023200	ZYQFBMNMGDEGFH-WPTXBGJLSA-N	385.401	2.411	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1ccc(F)cc1	6445951	URDDJZZAGKGDEP-INIZCTEOSA-N	391.420	2.474	30	40	GEEB	
Cc1cccn2cc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc12	6589102	GXMSCMCOBYDFIK-UHFFFAOYSA-N	395.488	2.021	30	40	GEEB	
Cc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C	6830529	QUGZQPSSNBXKJB-OAHLLOKOSA-N	393.534	2.149	30	40	GEEB	
O=C(C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)NCc1ccc(Cl)cc1	8513831	JIFUZRQIIZAZFB-KBPBESRZSA-N	381.885	2.113	30	40	GEEB	
CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)Cc1ccccc1C#N	12757042	GXUYDRKXNWNVMW-UHFFFAOYSA-N	379.388	2.237	30	40	GEEB	
CS(=O)(=O)Nc1c[nH]nc1[C@H]1CCCN(CC#Cc2ccc(F)cc2)C1	96000006	BSOBMXGSOBMCOH-HNNXBMFYSA-N	376.457	2.151	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	102736882	VFXOMFBOBFWQEG-SELCWUDQSA-N	382.464	2.400	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cc(Br)cs2)C1	225802671	WGMGYZSWEAFBIB-JTQLQIEISA-N	379.239	2.466	30	40	GEEB	
CC(C)C12CN3CCN(CC(C3)/C1=N/NC(=S)N[C@H](C)c1ccccc1)C2	252430853	OFWAPYSLHCQOPC-KCHPCGAUSA-N	385.581	2.471	30	40	GEEB	
COc1cccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1	921939	PUWORKLGZCYWGJ-OAHLLOKOSA-N	387.395	2.247	30	40	GEEB	
CCNc1nc(NCC)n2c(SCC(=O)c3ccc(C#N)cc3)nnc2n1	3253224	KAPUTNLZGBOVAO-UHFFFAOYSA-N	382.453	2.230	30	40	GEEB	
C[C@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(C#N)cc1	8667540	ANKYXQFKKBZRKM-ZDUSSCGKSA-N	391.383	2.115	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101317945	RKNQVTJVGAUYLZ-XWEBQWQXSA-N	396.490	2.063	30	40	GEEB	
N#CC[C@]1(O)CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)C1	592837014	HIHBOVAKNBVELY-INIZCTEOSA-N	375.226	2.330	30	40	GEEB	
N#Cc1ccc(CN2CC3(C2)OC(=O)N2CCN(Cc4ccccc4)C[C@H]23)cc1	1549162059	MSOYBYLHZLUVNI-NRFANRHFSA-N	388.471	2.449	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	5377137	WEKXTEOULOHBDB-BNIZFGOISA-N	395.550	2.463	30	40	GEEB	
N#Cc1cccc(NC(=O)Cn2cnc3nc(N4CCCCC4)sc3c2=O)c1	67317057	ICAXNICULXTMSW-UHFFFAOYSA-N	394.460	2.354	30	40	GEEB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(CC#N)cc1	226057372	WIOIEYZBUPYOHS-UHFFFAOYSA-N	391.424	2.160	30	40	GEEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)cc1	13678304	KZKUIPJLDAFHPW-UHFFFAOYSA-N	376.434	2.420	30	40	GEEB	
COCCCn1c(=C(C#N)C#N)s/c(=C\c2c(Cl)cccc2Cl)c1=O	96793347	NPTBJIZPCZEATG-NVNXTCNLSA-N	394.283	2.280	30	40	GEEB	
Cn1c(-c2c(N)n(C[C@@H]3CCCO3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	952398	QQVUPNILRXGJRD-LBPRGKRZSA-N	398.430	2.490	30	40	GEEB	
Cc1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccccc2)cc1[N+](=O)[O-]	6088582	FIJJEUCZBKWQOY-HKWRFOASSA-N	382.405	2.161	30	40	GEEB	
N#Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1	12765291	KUCNEOTWKPIURU-UHFFFAOYSA-N	398.488	2.056	30	40	GEEB	
COc1ccc(CNC(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cc1	1889175239	MZRNYYWSCIDQMD-IEBWSBKVSA-N	377.448	2.382	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)cn23)n(C)c1=O	4386484	SVVUCYZUDHHYEZ-UHFFFAOYSA-N	399.838	2.295	30	40	GEEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	12777891	DXMCWIHXMSJPTH-CQSZACIVSA-N	383.448	2.361	30	40	GEEB	
CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(CCOC)c(C)nc21	5030691	POCVLGABPVVMDN-ZMOGYAJESA-N	394.435	2.467	30	40	GEEB	
Cc1nc2sc(C(=O)OCC(=O)NC3(C#N)CCCCC3)c(C)c2c(=O)[nH]1	5311559	SNDAVDRXOWKSSU-UHFFFAOYSA-N	388.449	2.101	30	40	GEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)NCc1ccccc1	7989041	RVRXYJLXSZHDJL-QFIPXVFZSA-N	375.428	2.468	30	40	GEEB	
O=C1CCCC2=C1[C@@H](c1ccccc1)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673815	IADRGPYDLIUPDZ-MRXNPFEDSA-N	378.432	2.171	30	40	GEEB	
N#Cc1cccc(CN2CC[C@@]3(COCc4c3n[nH]c4C(=O)NC3CCC3)C2)c1	306134673	NVBMEBOZOJPKOP-QFIPXVFZSA-N	391.475	2.238	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@@H]4O[C@@H]4C(=O)[C@]3(C)[C@H]1C2	1772591910	UHRCUSBDMVNETF-VLKWLCCSSA-N	376.449	2.279	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@@H]4O[C@@H]4C(=O)[C@]3(C)[C@@H]1C2	1772591908	UHRCUSBDMVNETF-GRWCAIQCSA-N	376.449	2.279	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4F)c(C)c(C)n23)n(C)c1=O	4370560	FUOWFUKQOUXMGH-UHFFFAOYSA-N	381.411	2.471	30	40	GEEB	
C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Br)cc1	11859817	QTASTYVIWJREBG-OWBHPGMISA-N	375.269	2.255	30	40	GEEB	
CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1	104371193	IFHYCNQWRHREMW-COYFKBPASA-N	383.448	2.438	30	40	GEEB	
Cc1cccc2nc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cn12	35436300	MTIGEDPFGPRBFS-UHFFFAOYSA-N	397.460	2.366	30	40	GEEB	
COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1	4291630	AEWCSQKOCULUPA-INIZCTEOSA-N	395.459	2.293	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F)c1ccco1	9359108	MIWZGYPWFWRZAI-INIZCTEOSA-N	375.352	2.006	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/Cc3ccccc3OC)C2=O)cc1	408528016	APEAEHYMFNREFQ-SVZNOHIVSA-N	381.388	2.174	30	40	GEEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC	409101537	YBOMXRKMGXXUCN-KBVGCWLLSA-N	375.402	2.305	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)ccc2OC)n(C)c1=O	5252075	FFWAOEMZXUJDBV-CQSZACIVSA-N	395.463	2.188	30	40	GEEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC	46927161	HXZDDPZPSRJPIX-UHFFFAOYSA-N	378.406	2.356	30	40	GEEB	
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3ccc([N+](=O)[O-])cc3C)c(=O)n2c1	16752164	JXDGVLMKKSBYND-UHFFFAOYSA-N	387.355	2.395	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccc(F)cc2)n(C)c1=O	8725040	DOLJNYFMUYTNGA-ZDUSSCGKSA-N	396.426	2.179	30	40	GEEB	
Cn1c(=O)c2c(nc(SCCCCC#N)n2Cc2ccccc2)n(C)c1=O	6664486	RPPGQNQYHBWFQF-UHFFFAOYSA-N	383.477	2.268	30	40	GEEB	
C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1	8883773	BWJWESGNZWGMCK-ZDUSSCGKSA-N	395.481	2.480	30	40	GEEB	
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226053292	JRQNOFCYPLKHCV-UHFFFAOYSA-N	387.461	2.329	30	40	GEEB	
CCOC(=O)C1=C(/C=N/Nc2nc(C)cc(C)n2)NC(=O)N[C@@H]1c1ccccc1	8277490	KUAWLHYJIMYRRK-LASGFXPTSA-N	394.435	2.362	30	40	GEEB	
COCCOC(=O)C1=C(C)N([C@@H](C)COC)C(=O)N[C@H]1c1ccc(C#N)cc1	8131786	ISJCCXCIIHJRMV-UGSOOPFHSA-N	387.436	2.123	30	40	GEEB	
COC(=O)C1CCN(S(=O)(=O)/N=C(O)/C=C/c2cccc(Cl)c2)CC1	52767115	XBURINBSXOGREU-AATRIKPKSA-N	386.857	2.440	30	40	GEEB	
Cn1ccnc1[C@](O)(CC(=O)O/N=C(\N)c1cccc(Cl)c1)C(F)(F)F	24992912	YHUIRBQMQLULDK-CQSZACIVSA-N	390.749	2.077	30	40	GEEB	
C=CCn1c(SCC(=O)NC(=O)NCC)nc2sc3c(c2c1=O)CCC3	3516214	RSBIRTZTAHVLKX-UHFFFAOYSA-N	392.506	2.071	30	40	GEEB	
C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2	245237036	CXUGMFGLTXNNSA-ILXVDBEPSA-N	375.494	2.265	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OCC	16741096	RPZPKWWWUBSXCB-MDXPNVGLSA-N	382.507	2.487	30	40	GEEB	
N#Cc1ccccc1CCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	12927755	MNGQVUDNTQOYEQ-UHFFFAOYSA-N	394.450	2.413	30	40	GEEB	
COc1cc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc(OC)c1O	18166296	WKOMRUVWKXBOPZ-QGMBQPNBSA-N	386.437	2.051	30	40	GEEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O[C@H](C)C(=O)O	409401235	AREBNJQFUFZHCO-RUUSSUOPSA-N	398.415	2.078	30	40	GEEB	
CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1	6846089	YNQDHUWZMICSIZ-FQEVSTJZSA-N	388.468	2.105	30	40	GEEB	
COC[C@](C)(C#N)NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1	84640325	WAJFPAUERIQXDH-IBGZPJMESA-N	393.509	2.298	30	40	GEEB	
N#Cc1ccc(CC(=O)N2CC[C@@]3(COCc4cnc(NC5CC5)nc43)C2)cc1	306128867	HNBIJEXFHYMAKD-QFIPXVFZSA-N	389.459	2.166	30	40	GEEB	
COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1	13809984	DTBZKPPLQHXOLR-XHSDSOJGSA-N	381.480	2.482	30	40	GEEB	
C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl	101152753	XIPNPNVPHSWEBS-NOCRFKNCSA-N	378.856	2.347	30	40	GEEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)NCc1ccccc1	7989042	RVRXYJLXSZHDJL-JOCHJYFZSA-N	375.428	2.468	30	40	GEEB	
CCCCOc1cccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310536	URGOWWRKKVHSGO-OOOBVYKPSA-N	382.507	2.487	30	40	GEEB	
Cc1csc([C@H](C#N)C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)n1	23106313	TXLFVCGHVFDLMX-GFCCVEGCSA-N	396.519	2.065	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2	4291625	OTJRCMVQTAZAOA-OAHLLOKOSA-N	383.423	2.424	30	40	GEEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1O	409374563	TWSXXWQRBFSFNA-OQLLNIDSSA-N	382.372	2.384	30	40	GEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	408576624	XXAKOFFIZOZCRD-KZCJGOGDSA-N	377.400	2.267	30	40	GEEB	
N#Cc1cccc(NC(=O)c2nc(N3CCOCC3)ncc2Br)c1	72243430	UOMXBFMIPGIKKG-UHFFFAOYSA-N	388.225	2.200	30	40	GEEB	
C=CCNC(=O)[C@@H](C)OC(=O)[C@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C	32775990	HFBWXTZILVEUFA-YQLYKAFASA-N	388.464	2.083	30	40	GEEB	
O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)NO	77099355	YDRBQAOHXMWERW-UHFFFAOYSA-N	378.357	2.407	30	40	GEEB	
CC(=O)c1cccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)c1	70922418	GQOUFXFDMHQQAO-UHFFFAOYSA-N	398.488	2.351	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	101312612	DLNYDZSUVYCYMQ-MAYDYTAKSA-N	398.506	2.105	30	40	GEEB	
CCOC(=O)[C@@]1(C#N)[C@H](/C=C/c2ccccc2)C(OC)(OC)C1(OC)OC	982110	KKGGNFRPXOFJLG-VCDBLXLWSA-N	375.421	2.381	30	40	GEEB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCC#N	59139777	BGSPRXZYRPDMFT-UHFFFAOYSA-N	393.852	2.240	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)CCCNC(=O)c3cccs3)CC2)cc1	12892170	ZMNPOAZZUUNBOL-UHFFFAOYSA-N	396.516	2.474	30	40	GEEB	
Cc1ccc(N(CCC#N)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C	12980361	RYEUXPMYZUXBBB-UHFFFAOYSA-N	397.456	2.395	30	40	GEEB	
COc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)cc1OCC(N)=O	6510830	NOWURLRLDYFLSK-DNTJNYDQSA-N	377.784	2.357	30	40	GEEB	
CC(C)(C)OC(=O)N1CCN(C(=O)CSCc2ccccn2)[C@H](C#N)C1	79019114	XQPFTYWEOSKSAV-OAHLLOKOSA-N	376.482	2.286	30	40	GEEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c1	10008844	ZVDSMLPXSXWBJM-UHFFFAOYSA-N	376.434	2.420	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c(C)n1	13683891	QBVWIVCMIWCPTD-SFHVURJKSA-N	398.438	2.372	30	40	GEEB	
C#CCNC(=O)CNC(=O)Nc1cccc(C[S@@](=O)C2CCCCC2)c1	72287025	DUSYBSXZURVIDL-SANMLTNESA-N	375.494	2.139	30	40	GEEB	
C[C@@H](C(=O)N1CCS/C1=N\Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	97212944	CTUKWRGEDLDAAD-IVERICJVSA-N	397.500	2.458	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)n1	102742949	ZZVODQLIRNEYSZ-GHNGSUTGSA-N	398.438	2.216	30	40	GEEB	
Cc1cccc(CN2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)c1	12756224	QKWKOJDPMAOLIW-UHFFFAOYSA-N	392.503	2.449	30	40	GEEB	
C[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	12942951	NXLDSYXQCJNCCF-SJKOYZFVSA-N	379.372	2.218	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1	408535389	NXDJJXMFMLQSBZ-INIZCTEOSA-N	379.372	2.383	30	40	GEEB	
CCN(CC)S(=O)(=O)c1cccc(NN=C2C(=O)CC(C)(C)CC2=O)c1	5524635	SNOJPRXKWWXESC-UHFFFAOYSA-N	379.482	2.443	30	40	GEEB	
O=C(/C=C/c1c(F)cccc1F)c1cccc(S(=O)(=O)N2CCNCC2)c1	12731933	XTRFDHXGISJYKS-BQYQJAHWSA-N	392.427	2.455	30	40	GEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)c(OC)c4)c(O)nc3c2c1	8768198	RTVXNQGCBUOFOO-AWQFTUOYSA-N	380.360	2.188	30	40	GEEB	
COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5377916	RSVQPNVZNKTLFV-PLDZJGDPSA-N	382.507	2.343	30	40	GEEB	
C=CCOc1ccc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1OC	14701167	IJQPZNYYXVMCNV-UHFFFAOYSA-N	387.436	2.406	30	40	GEEB	
CNS(=O)(=O)c1ccc(NCCNc2cccc(F)c2C#N)c([N+](=O)[O-])c1	32934479	YKHSYCZPAHAQIU-UHFFFAOYSA-N	393.400	2.038	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@H]1[C@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C	245240376	POZMUPUNEIKAIE-ODEMNLNRSA-N	383.553	2.313	30	40	GEEB	
CN(Cc1ccccn1)C(=O)[C@@H]1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]2O1	1565549232	SHQIPXMOOZCVLA-WDSOQIARSA-N	396.491	2.130	30	40	GEEB	
Cc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1C[C@@H]1COc2ccccc2O1	12546385	IEXFDLHVZYCAGU-LJQANCHMSA-N	396.511	2.274	30	40	GEEB	
CS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	14197617	MKTJBYSDZMZFDG-SFHVURJKSA-N	397.456	2.080	30	40	GEEB	
Cn1/c(=N/C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)sc2ccccc21	42215425	UPUJXYUZVZDLQX-ZZEZOPTASA-N	385.470	2.154	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5307324	PJYWHNQHJCJITE-CSIMIJJJSA-N	396.534	2.338	30	40	GEEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1	20008474	SWTHOTAJPGICJJ-SFHVURJKSA-N	388.489	2.195	30	40	GEEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)[C@@H](C)OC)cc1OC	84001561	HZNFPMIVYKKGCH-SSDOTTSWSA-N	382.232	2.146	30	40	GEEB	
C=C(C)CSc1nnc(Cn2c(=O)c3c4c(sc3n(C)c2=O)CCC4)o1	32096759	PDGLBQQURLNNQI-UHFFFAOYSA-N	390.490	2.350	30	40	GEEB	
COc1cccc(C(=O)NCCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1	35672003	MXMPDIXBSFSLDT-UHFFFAOYSA-N	375.812	2.332	30	40	GEEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cn2ccnc2)cc1	90730664	QVUXPWFLSGOKDB-UHFFFAOYSA-N	389.411	2.472	30	40	GEEB	
NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1ccc2c(c1)CCCC2	90744003	DTGWSVVRSREMTJ-UHFFFAOYSA-N	398.484	2.025	30	40	GEEB	
N#Cc1cccnc1N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1	1775973431	BNIUEGVWHCJZDJ-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1	104218408	NXFMUZXQXJOTLM-WOOAAIBNSA-N	396.443	2.342	30	40	GEEB	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1cccnc1	4180828	BJWMDRFBUGXMFG-KGENOOAVSA-N	376.424	2.293	30	40	GEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccncc1	5158404	FHNIICXOEQWYNK-LDADJPATSA-N	375.410	2.220	30	40	GEEB	
N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1	8391705	CJBPLYHHUYPQKR-LBPRGKRZSA-N	389.458	2.468	30	40	GEEB	
Cc1ccc(C(=O)NCCNC(=O)CCc2c(C)nn(CCC#N)c2C)cc1F	12906526	AYBXAFQAEMFSIH-UHFFFAOYSA-N	399.470	2.340	30	40	GEEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O	12936172	IEMLXOYTMZVVAJ-UTKZUKDTSA-N	397.406	2.294	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(C)n1	13719008	UUQJUBRIBUJABU-GOSISDBHSA-N	380.448	2.233	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c(C)n1	13734636	GMWDQWVWAJFQFV-GOSISDBHSA-N	395.463	2.018	30	40	GEEB	
N#C[C@@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(OCc2ccccc2)cc1	55242842	YCTIMKSFVNOLLE-HMXCVIKNSA-N	386.411	2.454	30	40	GEEB	
N#Cc1c(F)cccc1S(=O)(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1	583623037	MFXVXSHDURJFIK-RISCZKNCSA-N	392.412	2.156	30	40	GEEB	
C[C@@H]1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)Cn1cnc(C#N)n1	585138344	HBHBIUTVPCJHFX-LLVKDONJSA-N	379.251	2.194	30	40	GEEB	
CC(C)n1ncc2c(C(=O)NCCCc3n[nH]c(N)c3C#N)cc(C3CC3)nc21	8013810	UMLJPGPWFFFNOJ-UHFFFAOYSA-N	392.467	2.429	30	40	GEEB	
CCN=C(NCC)S[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1=O	2807188	KLMLOPZVOIUQBC-MRXNPFEDSA-N	393.509	2.092	30	40	GEEB	
N#Cc1ccc(OCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	9375854	HEFFQOPIRJYDFV-UHFFFAOYSA-N	376.416	2.444	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCN2CCNCC2)[C@@H]1c1ccccc1)c1ccccc1	22872481	VMSZINFOPYWGLL-HXUWFJFHSA-N	391.471	2.170	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	32508414	WSGCBSHWJMOKMT-DTBUPQAHSA-N	382.507	2.343	30	40	GEEB	
CC(C)(C)OC(=O)C[C@H]1CCCCN1CCS(=O)(=O)c1ccc(C#N)cn1	593097258	XBFQXOBRZZXYTP-MRXNPFEDSA-N	393.509	2.313	30	40	GEEB	
N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1	40005739	YFWHPOPGTLLBEL-UHFFFAOYSA-N	384.461	2.313	30	40	GEEB	
COc1cc(N2CCN([C@@H]3/C(=N\O)[C@H]4CC[C@H]3C4)CC2)cc(OC)c1OC	100964795	FZLMMWWFYISYBV-FOZAYVDRSA-N	375.469	2.463	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2cccc(OC)c2)n2nnnc2N1	10232395	DMVBPTBPZKKURV-OAHLLOKOSA-N	397.416	2.068	30	40	GEEB	
N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S	13555237	ZEKKGDYTYQNRFI-RCCKNPSSSA-N	385.474	2.016	30	40	GEEB	
C=C(C)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	6672020	OFTRAUXCIPFDNP-ZFWWWQNUSA-N	382.507	2.355	30	40	GEEB	
CCN1C(=O)C(=NNC2=C(C)[C@H](C)[C@@H](c3ccccc3)C2=O)C(=O)N(CC)C1=O	1554504435	LFRWVIZDUIKXBY-WFASDCNBSA-N	396.447	2.039	30	40	GEEB	
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N[C@@](C)(C#N)C1CC1	7017929	XUZHSJDBSPYFJE-SFHVURJKSA-N	378.860	2.027	30	40	GEEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)O)c(Cl)c2)cc1	59250521	VCJOXFGBHNZFIA-GIJQJNRQSA-N	382.825	2.424	30	40	GEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	5445625	IZCYYQKXXURPRP-SFHVURJKSA-N	397.383	2.152	30	40	GEEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@H]12	12661761	UMIIIYBLSXDHMJ-ZHRPLEGYSA-N	381.538	2.467	30	40	GEEB	
N#Cc1ccccc1OCC(=O)N1CSC[C@@H]1C(=O)NCc1ccccc1	30583536	MVNJLCOMUNDUMG-QGZVFWFLSA-N	381.457	2.155	30	40	GEEB	
CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1	1438272	VJXMAJFPWGBLMJ-CQSZACIVSA-N	382.210	2.297	30	40	GEEB	
CCc1ccc2nc([C@@H](C#N)C3=NS(=O)(=O)c4ccccc43)[nH]c(=O)c2c1	5266711	SBJFGLRZORNJAJ-AWEZNQCLSA-N	378.413	2.284	30	40	GEEB	
CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)CCC#N)nnc12	5437040	CYPOEIJUUYLNAL-UHFFFAOYSA-N	398.492	2.308	30	40	GEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN2CCOCC2)o1	5595837	XFYQFZOTEGNNLD-LFVOPCPISA-N	396.443	2.342	30	40	GEEB	
COc1cccc(NC(=O)COc2ccc(/C=N/N3CCOCC3)cc2OC)c1	12569412	QGUSPBDUPFAOLI-HYARGMPZSA-N	399.447	2.387	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCO)c(OC)c1	102877648	GUAINKMZCRCLKN-SELCWUDQSA-N	383.400	2.118	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(N(C)C)cc3)C2=O)cc1	408536115	PUCUENICWTWJNE-KRWDZBQOSA-N	380.404	2.363	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	408537518	VVWLPSXYSHSCSW-HNNXBMFYSA-N	379.372	2.383	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1	22643906	YSMNIENLRCXPQF-UHFFFAOYSA-N	399.472	2.312	30	40	GEEB	
Cc1cc(O)c2c3c1C(=O)C=C1C(C)(C)C(=O)c4c(O)cc(O)c(c4[C@]13O)C2=O	3643919	FRXZTKQCZPGFDX-QFIPXVFZSA-N	392.363	2.237	30	40	GEEB	biogenic,in-vitro
C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21	9304974	KJNBUOUDEJNQCJ-KRWDZBQOSA-N	378.432	2.068	30	40	GEEB	
C=CCc1ccccc1OC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217435452	DVYHLTNLJQXMEO-DFQSSKMNSA-N	380.488	2.436	30	40	GEEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccnc1	72191601	NUIYERPCUQRHBE-UHFFFAOYSA-N	398.448	2.113	30	40	GEEB	
NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccccc2)S1	100086812	CIQWHNGPEZUBJV-QQMHEVNUSA-N	383.429	2.422	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1)c1ccco1	17248739	BFQRWRIKJHNIEG-INIZCTEOSA-N	375.352	2.006	30	40	GEEB	
O=C(/C=N/OCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1F	40156690	UUFFKVOBJIVIHJ-IFRROFPPSA-N	377.303	2.273	30	40	GEEB	
CC1=[N+]([O-])[C@](C)(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N(O)C1(C)C	9958546	LQBDFTRTVJIICL-WNLSXJKCSA-N	380.361	2.462	30	40	GEEB	
C=CCn1c(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)nc1=S	2439439	ZHKZDKAIBMZBNN-GFCCVEGCSA-N	376.390	2.487	30	40	GEEB	
N#Cc1cccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1	3416834	AJNQSILHQBXVCQ-GOSISDBHSA-N	387.399	2.141	30	40	GEEB	
Cc1ccccc1Nc1nc(N)nc(COC(=O)COc2ccc(C#N)cc2)n1	6508928	YZHLYZUMZPYSMV-UHFFFAOYSA-N	390.403	2.500	30	40	GEEB	
N#Cc1ccc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)nc1N	582617346	UQQRGWNQEOZDEA-UHFFFAOYSA-N	378.396	2.037	30	40	GEEB	
N#Cc1cccc(C(=O)N2C[C@H]3OC[C@H](CNC(=O)c4ccsc4)[C@H]3C2)c1	575405229	RTCANYSFPUKKPZ-RCCFBDPRSA-N	381.457	2.137	30	40	GEEB	
CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)OCC#N)c2)S1	5832323	LWTFRVATAHJWDO-CQSZACIVSA-N	388.449	2.035	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc2c(cc1Br)OCO2	409409215	UMEFJSKNBIOCMC-WDQYXFPCSA-N	389.205	2.319	30	40	GEEB	
CN(Cc1ccc(F)c(F)c1)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	32760785	RCLIKQDPYDXHAL-UHFFFAOYSA-N	393.415	2.116	30	40	GEEB	
C[C@H]1c2nc(CC(=O)NCC3CC3)cn2CCN1C(=O)c1cccc(C#N)c1	585096191	ASQQUJXNZOAVRE-AWEZNQCLSA-N	377.448	2.040	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1	102932359	GXEIWADTFUMMLA-GHNGSUTGSA-N	382.416	2.467	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	5377407	DLNYDZSUVYCYMQ-ZMCZCCMCSA-N	398.506	2.105	30	40	GEEB	
CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)Cc2nc3ccccc3s2)CC1	92617216	XLNSNGUZEGSHMT-KRWDZBQOSA-N	385.537	2.420	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408536331	QXXSOLNDQGVGPA-GFCCVEGCSA-N	383.335	2.214	30	40	GEEB	
CC(C)(C)OC(=O)N1CCN(c2ccncc2B2OC(C)(C)C(C)(C)O2)CC1	299738094	NOTOBQIRNHYTJH-UHFFFAOYSA-N	389.305	2.438	30	40	GEEB	
C=C(C)CSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3)n12	13690654	DFLGIMAHZFAVDE-UHFFFAOYSA-N	394.460	2.010	30	40	GEEB	
COc1cc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)ccc1OC(C)=O	19827529	CCCJXFUFNWXHSS-DJKKODMXSA-N	398.448	2.262	30	40	GEEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(C)=O)CC3)o2)cc1OC	21799757	IIVPTTRJPLETAH-FNORWQNLSA-N	382.420	2.402	30	40	GEEB	
N#Cc1ccc(CN2CCOC[C@@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1	585103375	DTJPLLGBKQMXRC-FQEVSTJZSA-N	382.489	2.266	30	40	GEEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	102863056	URSWRELBESLTHJ-GROYHEBESA-N	396.355	2.491	30	40	GEEB	
COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)ccc1OCCO	4660191	QSIRTYYWCHEGRU-RGVLZGJSSA-N	378.392	2.332	30	40	GEEB	
O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c([nH]c(=O)[nH]c1=O)N2	5600132	AZKAOTALLSJAEN-LBPRGKRZSA-N	388.221	2.390	30	40	GEEB	
C=CCNC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC	9357856	SPNBHXFWNIKFTL-UHFFFAOYSA-N	380.495	2.199	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	32668196	HLQWZBLCMCUZRM-QGZVFWFLSA-N	383.418	2.277	30	40	GEEB	
N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=O)N3	105106582	VQQKMYWIKXMBRK-LTDCPUDJSA-N	377.360	2.226	30	40	GEEB	
C#CC(CC)(CC)NC(=O)CN1CCN(C(=O)c2ccccc2Cl)CC1	26862750	AMYPGWFTZDWOFN-UHFFFAOYSA-N	375.900	2.406	30	40	GEEB	
Cc1sc2nc(CN3CCN(C[C@@H](C#N)CCC#N)CC3)[nH]c(=O)c2c1C	96794667	GNNFBNIMWAPWQR-OAHLLOKOSA-N	384.509	2.163	30	40	GEEB	
COC(=O)COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409188	UFAKCNFATYDNEX-NXKWAJLKSA-N	388.807	2.033	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)cc1	575605475	AFHDVKZPKLCDPJ-UHFFFAOYSA-N	383.351	2.424	30	40	GEEB	
Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\N	102952074	BWJPYULRLZRXOR-AAMGNDOASA-N	378.432	2.363	30	40	GEEB	
COc1cccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1	921937	PUWORKLGZCYWGJ-HNNXBMFYSA-N	387.395	2.247	30	40	GEEB	
CN(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	12606116	KUHOBIHLFWRJEX-UHFFFAOYSA-N	386.477	2.476	30	40	GEEB	
C[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O	5487372	NYUFPGSSYIYJHX-NJPLLEPOSA-N	390.395	2.156	30	40	GEEB	biogenic
C=CCc1cc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc(OC)c1OC	17115307	WUFVHILFJIEDTD-UHFFFAOYSA-N	387.436	2.332	30	40	GEEB	
C#CCNC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12	89261811	GOQNVNHDVOTUPY-UHFFFAOYSA-N	390.355	2.052	30	40	GEEB	
COc1ccc([C@@H](C/C(O)=N/S(=O)(=O)c2cccnc2)NC(C)=O)cc1	40129900	LNXNYYHBRGWTFH-MRXNPFEDSA-N	377.422	2.003	30	40	GEEB	
C=CCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2cc(OC)c(OC)cc21	100643344	WWKCRIVIASJWIF-UHFFFAOYSA-N	395.415	2.235	30	40	GEEB	
CCO/N=C(\CCCCCC(=O)OC)[C@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	103542042	KAHLZIISZPLXIP-KSZYVRDXSA-N	397.468	2.476	30	40	GEEB	
Cc1cc(C)n(C[C@H](C)CNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n1	44654424	KMUDOCJPYNSJJK-CYBMUJFWSA-N	393.495	2.416	30	40	GEEB	
NC(=S)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc([N+](=O)[O-])cc2)CC1	3219655	BCUDTPTWZIMCTF-SVRYVPOOSA-N	387.465	2.177	30	40	GEEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12	2250262	RWTALLTWFDVYHS-FSJBWODESA-N	392.419	2.408	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc([N+](=O)[O-])c1	12788572	QTJLKJCBSYFYQO-UHFFFAOYSA-N	388.405	2.318	30	40	GEEB	
Cc1ccccc1/N=C1\SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O	13009766	FQGBDPHXOXAZAV-ZZEZOPTASA-N	386.477	2.423	30	40	GEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cccc(Cl)c3)c(=O)c21	49006586	LXSNTTWZMVEOCL-UHFFFAOYSA-N	390.852	2.160	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1	16185276	CBPALDDKEDMHFD-FOKOHQMBSA-N	382.416	2.160	30	40	GEEB	
Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)[nH]1	507619151	JYQXOFAPDHGDCK-CQSZACIVSA-N	381.358	2.476	30	40	GEEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc([N+](=O)[O-])cc1O	408741541	QMBCSZFYVMVULJ-BEAUZRKQSA-N	384.373	2.067	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\Nc3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1	408763040	NFVNYQPTSXCZBJ-HNIBHBHRSA-N	397.416	2.365	30	40	GEEB	
Cc1ccccc1NC(=O)C/C(N)=N/OC(=O)[C@@H]1CCCN1C(=O)c1ccco1	8986137	SCWPBUAPVPRIHY-HNNXBMFYSA-N	398.419	2.037	30	40	GEEB	
N#CCCN(C(=O)CCC(=O)N[C@@H]1CCO[C@@]2(CCOC2)C1)c1ccccc1	95457952	ZXCPZELCTOIEEJ-UTKZUKDTSA-N	385.464	2.168	30	40	GEEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC(C)=O	409402878	GLFMLKIQKPCFHU-STEAMIEHSA-N	394.427	2.490	30	40	GEEB	
C=CCOc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1	2401476	KQAKDTBRXOPAPB-FMNNIJNLSA-N	393.442	2.381	30	40	GEEB	
N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	3221363	PWTIEMHBMWMXKT-UHFFFAOYSA-N	399.472	2.150	30	40	GEEB	
COc1cc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O	5408812	UVZGWPZJCFMXQM-QGZVFWFLSA-N	385.372	2.284	30	40	GEEB	biogenic,in-vitro
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1	5516298	XYHGSTQIUGVWLN-MPOGACDISA-N	382.507	2.487	30	40	GEEB	
N#Cc1cccc(OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1	6852041	DIFTXUBMKJUKAR-OAHLLOKOSA-N	395.440	2.325	30	40	GEEB	
C=C(C)CN1CCN([C@@H](C(=O)O)c2cn(CC(=O)O)c3cc(F)ccc23)CC1	36358183	RLMRMOABXKHHAT-LJQANCHMSA-N	389.427	2.184	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1	225481213	AJCXTJGDYBAOJY-CSPWOOARSA-N	378.388	2.160	30	40	GEEB	
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2)cn1	225924266	JZNBQPIQLKTSKG-UHFFFAOYSA-N	389.477	2.483	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408537147	URVOVNWWLGNGHC-CAVOSLQRSA-N	383.404	2.059	30	40	GEEB	
CCCCC(=O)N1CCN(CCNC(C)=C2C(=O)CC(C)(C)CC2=O)CC1	102970295	NPCSVJNNLCTKEA-UHFFFAOYSA-N	377.529	2.143	30	40	GEEB	
N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2cc(F)c(F)cc2Cl)cc1	4512587	YCHOUFAXOGUDSL-IFRROFPPSA-N	397.725	2.267	30	40	GEEB	
C[C@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1	5574079	RDHGBWLSSKODNP-LBPRGKRZSA-N	387.417	2.114	30	40	GEEB	
C/C=C/Cn1c(N/N=C(\C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	4730466	YTXQAMULLFEECW-XOSCWHDYSA-N	386.843	2.489	30	40	GEEB	
C[C@H](Oc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O	409349647	RARJLBSVOAHADY-JTQLQIEISA-N	387.779	2.490	30	40	GEEB	
N#Cc1cnc(N2C[C@@H]3CN(S(=O)(=O)c4ccccc4)C[C@H]3C2)c(Cl)c1	1166011723	YZZOFWWBKQWYDF-HUUCEWRRSA-N	388.880	2.364	30	40	GEEB	
COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21	1889134	JRQGMVNWWMCMJC-MSUUIHNZSA-N	393.355	2.258	30	40	GEEB	
C=CCN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Cl)ccc21	9871992	PHLYIIIEEYFJHB-INIZCTEOSA-N	378.841	2.028	30	40	GEEB	
COc1cccc2c([C@@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c12	32102508	BMKLQAQXXPJCOW-IBGZPJMESA-N	391.431	2.391	30	40	GEEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(Br)cc1	218200462	BCMABNRTRYZTES-KCQAQPDRSA-N	386.267	2.423	30	40	GEEB	
N#CCNC(=O)C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O	524731607	DNGFSPYICNGLFB-ZDUSSCGKSA-N	392.367	2.389	30	40	GEEB	biogenic
CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	6671591	NNDHGJAZLRHBCN-ZANVPECISA-N	380.426	2.318	30	40	GEEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c1	25915248	LRHNTBVRDIPCOM-UHFFFAOYSA-N	396.432	2.016	30	40	GEEB	
COc1ccc(CCn2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1	2440767	FVZGWNULEWALBY-UHFFFAOYSA-N	386.411	2.441	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O	4370619	UBIQAPLYCDMHPM-UHFFFAOYSA-N	395.463	2.413	30	40	GEEB	
C[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1	5239213	OSLHOPISHWNEHA-ZFWWWQNUSA-N	381.388	2.070	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	5302583	TVQWRDBNLYKNQK-LXXYJFLHSA-N	396.534	2.338	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C#N)C(=O)O)cc1	218165129	WKJWCXOPDUGGNZ-ZHALLVOQSA-N	385.397	2.258	30	40	GEEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)C[C@H]4COc5ccccc5O4)C[C@H]3C2)nc1	1888890103	RFDKJKKPXFHMSU-KSZLIROESA-N	390.443	2.078	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1	225483977	FAOMHAKLNQKILB-SFHVURJKSA-N	392.459	2.466	30	40	GEEB	
C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	30939125	NKTNQCXQDACIEG-INIZCTEOSA-N	387.443	2.117	30	40	GEEB	
COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(Br)cc2)N2NN=NC2=N1	718983	KPXIXMSIKOTNQI-GFCCVEGCSA-N	378.186	2.063	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)=O)cc1	13115564	RMRNPHQJIWMPGA-PLDZJGDPSA-N	380.491	2.291	30	40	GEEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2cc(Cl)ccc2Cl)c1	15544274	MKIJWMCVMXKEGV-ZDUSSCGKSA-N	397.214	2.253	30	40	GEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccs1	13724390	RUGYIJTTZZGALW-INIZCTEOSA-N	388.493	2.238	30	40	GEEB	
N#Cc1ccc(NC(=O)COC(=O)CSc2cccc[n+]2[O-])cc1Cl	15279931	BFCHCUMYQLXIMX-UHFFFAOYSA-N	377.809	2.119	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)NCc1ccc(OC)c(C(=O)O)c1	7813653	RLVRDAXSUDVFMU-UHFFFAOYSA-N	384.388	2.359	30	40	GEEB	
Cc1cccc(N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)c1	16297674	QGUJCYBVZOFKKD-UHFFFAOYSA-N	378.476	2.453	30	40	GEEB	
CCN1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	19527885	KQRSRSPYKAGJMW-UHFFFAOYSA-N	385.471	2.445	30	40	GEEB	
CC(=O)Nc1ccc(F)c(/C(O)=N/S(=O)(=O)Cc2ccccc2C#N)c1	66002544	BPXOCSXOIBNGGY-UHFFFAOYSA-N	375.381	2.490	30	40	GEEB	
Cn1cc([C@@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccccc21	96096545	ZDFGJGBQQUFNAY-SFHVURJKSA-N	396.834	2.492	30	40	GEEB	
N#CCCN(C(=O)COC(=O)CSc1cccc[n+]1[O-])c1ccc(F)cc1	21126718	FUZWRZGAROASRN-UHFFFAOYSA-N	389.408	2.041	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])cc1OC	408725872	QLRIHTGQNLGZNN-WKJXAISLSA-N	397.387	2.143	30	40	GEEB	
COC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)S1	6408986	SQJUZZBNHWEHDT-TVQRCGJNSA-N	385.873	2.300	30	40	GEEB	
N#Cc1ccc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1	15401363	QEHBHOJDIZDWII-UHFFFAOYSA-N	383.473	2.142	30	40	GEEB	
C#CCN(Cc1ccco1)C(=O)NCCC(=O)N1CCOc2ccccc2C1	72281560	FCAHZCCUMUZQLY-UHFFFAOYSA-N	381.432	2.236	30	40	GEEB	
CC(C)OC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1	409355932	FVLSMOCGDIXEHV-UHFFFAOYSA-N	381.388	2.315	30	40	GEEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@@]2(C#N)C(=O)OC(C)C	110219476	KCHZVYZMEQRWBB-FAIQAVJNSA-N	399.399	2.117	30	40	GEEB	
CCCCCCCn1c(S[C@@H](C)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C	8426349	GXIWWWSSCSOFAD-LBPRGKRZSA-N	396.513	2.437	30	40	GEEB	biogenic
COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(N)=O	6509898	LMTUJFZCMNGMKH-DNTJNYDQSA-N	377.784	2.357	30	40	GEEB	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccccc1OCC#N	96193288	FMFCSICFIAZFRP-ATVHPVEESA-N	396.428	2.042	30	40	GEEB	
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@H]1COCCN(C2COC2)C1	257317120	VIMIIFXCBKWUOV-CQSZACIVSA-N	385.493	2.352	30	40	GEEB	
COc1ccccc1C(=O)/N=C(/NCCc1cnc[nH]1)Nc1nc(C)cc(C)n1	14730375	UIDPFAUMJZNPFA-UHFFFAOYSA-N	393.451	2.266	30	40	GEEB	
CCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NO)cc1	4270236	SGERAECKBPDUEQ-UHFFFAOYSA-N	387.465	2.193	30	40	GEEB	
Cc1sc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	6679819	PVQYZEMLPXLMBB-UHFFFAOYSA-N	391.474	2.201	30	40	GEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302356	KHNXSFWPUXFNJN-YKHTYXQRSA-N	377.491	2.325	30	40	GEEB	
CN(CCC#N)C(=O)COC(=O)c1csc(COc2ccc(F)cc2)n1	23008628	WXFWLZYXBQAHIU-UHFFFAOYSA-N	377.397	2.390	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	32508335	BZYJJRPBYJBBTA-RGEMVIMISA-N	396.534	2.482	30	40	GEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(C)ccc3C)c(=O)c21	49006593	NOJAUMDSIRGWQW-UHFFFAOYSA-N	384.461	2.124	30	40	GEEB	
Cc1ccsc1/C=c1\sc(=C(C#N)C#N)n(Cc2ccc(F)cc2)c1=O	14874702	ZUSCDSCWSUHSKS-IUXPMGMMSA-N	381.457	2.494	30	40	GEEB	
COc1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cn1	25163470	JEFWSQDCGZFFFV-UHFFFAOYSA-N	394.410	2.231	30	40	GEEB	
COCCOc1cc([N+](=O)[O-])c(C(=O)NCC#Cc2ccccc2)cc1OC	12912819	UIUVMHGHFUPIGC-UHFFFAOYSA-N	384.388	2.410	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c(C)n1	13734633	GMWDQWVWAJFQFV-SFHVURJKSA-N	395.463	2.018	30	40	GEEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	5595968	VEEIEOLUWCJBAU-FXBHHXAOSA-N	396.355	2.491	30	40	GEEB	
C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](CC(=O)O)C(=O)O)C1=O	4745718	MXASAHLXVYVTHA-JYVXZMADSA-N	393.442	2.381	30	40	GEEB	
C=CCN(CC=C)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	7141429	HUNFUVFTDUCBME-UHFFFAOYSA-N	381.523	2.078	30	40	GEEB	
COc1cc(/C=N/O[C@H]2CCN(C3CCOCC3)C2=O)ccc1OC(F)F	78990504	VZOBWKIUHLJTOF-FPQGOQEYSA-N	384.379	2.427	30	40	GEEB	
O=C(COc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1)N1CCOCC1	100846609	CLWREQJWJFJADK-NDENLUEZSA-N	385.376	2.289	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccco1	102736385	HPMPUILUOHMEED-HVESIFNPSA-N	388.395	2.411	30	40	GEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(I)cc1)[C@H]1C=C[C@H]2C1	103912841	BTVWZSCSNIBUEP-OEOOBRRCSA-N	392.196	2.432	30	40	GEEB	
C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@@H](C)C2	20801811	GJJMVCUEMJZZTC-AWEZNQCLSA-N	395.463	2.395	30	40	GEEB	
CC/N=C(/S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	8774727	IMVYVMQBZFZPGA-UHFFFAOYSA-N	381.445	2.317	30	40	GEEB	
C#CCn1c(C)c(/C=c2\sc3nc(C)c(C)c(=O)n3c2=O)c2cccc(C)c21	409032502	CHHCYBCGVWZLCB-WQRHYEAKSA-N	389.480	2.485	30	40	GEEB	
Cc1ccc(S(=O)(=O)Nc2c(C#N)cnn2C2CCOCC2)c(F)c1F	585124113	DVPSIKPCBFLDDT-UHFFFAOYSA-N	382.392	2.494	30	40	GEEB	
CC(=O)Nc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)C(=O)CC(C)(C)C3)cc1	100130203	JGMOQEUEQYEURR-OAHLLOKOSA-N	394.431	2.222	30	40	GEEB	
COC(=O)c1cc(N/C=C2\C(=O)Oc3ccccc3C2=O)cc(C(=O)OC)c1	100642446	XOFZCSLOGSHDFH-GDNBJRDFSA-N	381.340	2.358	30	40	GEEB	
Cc1oc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)cc1S(=O)(=O)N1CCCC1	48277728	JEDQZIHQCOXWIE-UHFFFAOYSA-N	393.347	2.146	30	40	GEEB	
COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC#N)cc2)c1	6602767	SDMWARJQCLOLCQ-UHFFFAOYSA-N	380.404	2.258	30	40	GEEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CN(C)c2ncccn2)c1	23173703	OJQJWSFWQIPLHU-UHFFFAOYSA-N	381.436	2.020	30	40	GEEB	
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1cccc(C#N)c1	226065939	IEFLVPCDRCVZGF-UHFFFAOYSA-N	393.852	2.479	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	245229398	WSGCBSHWJMOKMT-UPHCMFRUSA-N	382.507	2.343	30	40	GEEB	
CCN1C(=O)/C(=N/Nc2c(C)n(C)n(-c3ccccc3)c2=O)SC1=S	13301725	PGHAAEBVWOKGJE-AQTBWJFISA-N	375.479	2.090	30	40	GEEB	
C[C@H](CNS(=O)(=O)c1cccc(C#N)c1)N1CCN(c2ccccc2)CC1	32440619	DZHQHEIGMVEAJI-QGZVFWFLSA-N	384.505	2.047	30	40	GEEB	
N#Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	3602025	DTMAJUGWJNZVPG-UHFFFAOYSA-N	385.445	2.360	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@@H](C(=O)c3cccs3)[C@@]12C#N	105106569	WGCCAMKQQJNVJK-HYVNUMGLSA-N	398.448	2.430	30	40	GEEB	
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1	102959793	ITHKRPNSPNEKHI-KNZXMQTDSA-N	396.472	2.450	30	40	GEEB	
N#Cc1ccc(CNC(=O)c2cccnc2S(=O)(=O)C(F)(F)F)c(F)c1	105586169	YPJOJDNYJAELIP-UHFFFAOYSA-N	387.314	2.316	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1	16263287	GSSUHLINXRENNZ-UHFFFAOYSA-N	397.460	2.176	30	40	GEEB	
Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)n2ncc(C#N)c2N)c1	1634230112	ILBREWAPFWHJDO-UHFFFAOYSA-N	395.444	2.443	30	40	GEEB	
CC(=O)NC1(/C(N)=N/OCC(=O)N[C@H]2CCCc3ccccc32)CCCCC1	48229738	RYBVYORCOCOQQM-SFHVURJKSA-N	386.496	2.308	30	40	GEEB	
CCc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(OC)cn3)C(=O)NC2=S)cc1	4738584	QFBNJFWKKYNXSO-FPQGOQEYSA-N	382.445	2.419	30	40	GEEB	
N#Cc1ccc(N2CCC[C@H](NC(=O)NCc3ccc(CN)cc3)C2=O)cc1	519712699	KPYMKNPARVDTMI-IBGZPJMESA-N	377.448	2.012	30	40	GEEB	
CCCCCN1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	30874652	UFHWKNBLOJCQFL-UHFFFAOYSA-N	389.319	2.094	30	40	GEEB	
C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1	224309038	IYEBNWABZKBUHD-UHFFFAOYSA-N	382.467	2.498	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1	225483942	FAOMHAKLNQKILB-GOSISDBHSA-N	392.459	2.466	30	40	GEEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl	870910	RFFFLPMGVGYHSH-KRWDZBQOSA-N	378.856	2.347	30	40	GEEB	
Cc1nc(C)c(C#N)c(SCc2nnc3n(C)c(=O)c4ccccc4n23)n1	12596145	LIKOWFKLFPJJAS-UHFFFAOYSA-N	377.433	2.152	30	40	GEEB	
C=CCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cc(C)ccc3nc21	100627471	ZLJFKHIEWPDIRH-UHFFFAOYSA-N	389.415	2.146	30	40	GEEB	
Cc1nc(-c2ccc3c(c2)CCN3c2c(C#N)c(=O)n(C)c(=O)n2C)cs1	14279723	CKXQLIHRIVUHRZ-UHFFFAOYSA-N	379.445	2.082	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1cccc(F)c1	15306825	FXIWRQHUKKPZMH-IKVWTGGYSA-N	390.407	2.324	30	40	GEEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408536142	PXGKMTWSGBTGGM-GMZLATJGSA-N	384.392	2.489	30	40	GEEB	
COCCOc1ccc(S(=O)(=O)Nc2nn(C(C)(C)C)cc2C#N)cc1	79020035	LHZQFCOQDVSBNB-UHFFFAOYSA-N	378.454	2.336	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc1	169690775	CBPALDDKEDMHFD-HGBTZPDLSA-N	382.416	2.160	30	40	GEEB	
O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(I)o1	15162138	OXCJKVDMUSIPEM-FMBIALOHSA-N	396.184	2.415	30	40	GEEB	
COCCC/N=C(\O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21	4877432	TVIYXUXRDLTJTD-UHFFFAOYSA-N	381.432	2.205	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	5245909	GAOXBPQNSSAYMA-AYGAQVIVSA-N	384.910	2.166	30	40	GEEB	
N#C[C@H](C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1	102389336	ZCRJSIRNKPEEKH-YGRLFVJLSA-N	397.378	2.496	30	40	GEEB	
COc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C\c3cccs3)C2=O)cc1	4679460	LUXXRJGXTYKRCB-LEBHLANCSA-N	388.474	2.471	30	40	GEEB	
Cc1cccc(N2C[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)CC2=O)c1C	5879117	QVVFJBHSVDOEHI-IIBYNOLFSA-N	385.464	2.254	30	40	GEEB	
Cc1cc2cc(C#N)c(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)nc2cc1C	34791586	YFEWYRCZBNSWLG-UHFFFAOYSA-N	395.444	2.139	30	40	GEEB	
N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)c1	575613778	UBJBOLURSPLXFK-FQEVSTJZSA-N	392.459	2.473	30	40	GEEB	
C[C@@H](NC(=O)C(C)(C)C)C(=O)OCC(=O)N(CCC#N)c1ccccc1F	22989402	AQSXVMCEEXOBKV-CYBMUJFWSA-N	377.416	2.166	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@H](C(=O)c3cccs3)[C@]12C#N	105106572	WGCCAMKQQJNVJK-XIRDDKMYSA-N	398.448	2.430	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	5302562	TVQWRDBNLYKNQK-JPUDBKAVSA-N	396.534	2.338	30	40	GEEB	
C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@H]1C[C@H]2CC[C@H]1C2	245237037	CXUGMFGLTXNNSA-YQYZPQCESA-N	375.494	2.265	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)COc2cccc(C(F)(F)F)c2)C1	225803646	HHDOVPLSHXDKCQ-AWEZNQCLSA-N	392.337	2.426	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5323889	LJWGUIXGRDYBRM-IEAPLQLESA-N	395.550	2.400	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(C)n1	102751919	IGCNVRJYYJISLL-GHNGSUTGSA-N	398.438	2.216	30	40	GEEB	
CC(C)n1c(N/N=C\c2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	59365091	RQGHUTVVKYDLJO-ZBKNUEDVSA-N	392.822	2.253	30	40	GEEB	
COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCC(=O)OC(C)C	36612282	NIKXSAUMGQKCJK-GOSISDBHSA-N	376.409	2.243	30	40	GEEB	
CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1C	575426180	OAUHPAMSJMHGSJ-ZDUSSCGKSA-N	378.903	2.222	30	40	GEEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1ccccc1)C1=C(CCCC1=O)N2	13637490	ZMZWOJKLKZGXMV-MRXNPFEDSA-N	377.448	2.460	30	40	GEEB	
N#Cc1ccnc(OCC2CCN([C@H]3CCN(CC(F)(F)F)C3=O)CC2)c1	1849128792	TTYXCDHVFGLAAD-HNNXBMFYSA-N	382.386	2.207	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	102735500	NSSNUYNGWYOSDN-GHNGSUTGSA-N	399.422	2.213	30	40	GEEB	
CCCN(CC)c1ccc(/C(O)=N/S(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1	89958866	VUKRDPZEALHJJK-UHFFFAOYSA-N	392.481	2.054	30	40	GEEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccccc1	2077373	XXVZTGQNXGDBIU-WOJGMQOQSA-N	379.463	2.020	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408534055	KZQRUNUZZMXFDR-GVAFMPQTSA-N	383.404	2.059	30	40	GEEB	
N/C(=N/OCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1	29465108	HXTWINTVIQHWOI-UHFFFAOYSA-N	388.855	2.452	30	40	GEEB	
CC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	6671593	NNDHGJAZLRHBCN-NOZJJQNGSA-N	380.426	2.318	30	40	GEEB	
C[S@@](=O)Cc1cccc(/C(O)=N/S(=O)(=O)Cc2ccc(Cl)nc2)c1	58151761	SPIXPSMUGRHNOL-QHCPKHFHSA-N	386.882	2.448	30	40	GEEB	
N#Cc1ccc(NC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)cc1	4676371	XHJXWQDLKJOYRE-UHFFFAOYSA-N	396.422	2.001	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C	102523467	IKUQUAZQLYPXGY-LFVOPCPISA-N	395.459	2.382	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccc(F)c2)/C1=C(\O)c1cccs1	102884489	SRWXKHFTYPGCLA-IBOXJLQUSA-N	391.420	2.318	30	40	GEEB	
COc1ccccc1-n1nnnc1SCC(=O)[C@@H](C#N)c1nc(C)cs1	23326795	IQZFBKXYEQFUBN-LLVKDONJSA-N	386.462	2.404	30	40	GEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1	6412330	PZEPFLSRTGTVFY-GHNGSUTGSA-N	398.415	2.034	30	40	GEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(C)cc(C)c3)c(=O)c21	49006590	WRXHJEKRNOPHTD-UHFFFAOYSA-N	384.461	2.124	30	40	GEEB	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)C1=O	58438713	VMKWFTYYSHIAFI-LJQANCHMSA-N	391.427	2.177	30	40	GEEB	
N#Cc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1	58280775	AFVWWDIUMUGPNL-OAHLLOKOSA-N	375.475	2.089	30	40	GEEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)CCN1C(=O)c2ccccc2C1=O	5389403	GREPVZIMQHUJBJ-ZDLGFXPLSA-N	390.395	2.157	30	40	GEEB	biogenic
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)NC1=O	4543238	ZVSWXLSZRQGRLK-PZUDMAOCSA-N	397.412	2.302	30	40	GEEB	
N#C[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	33368845	WPODMFNWOAQUAS-CZGNIMDHSA-N	399.406	2.497	30	40	GEEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(C[C@@H](O)COc2ccccc2)CC1	35183280	UPIUYSPKQSDFFS-RQWLHQTBSA-N	391.471	2.156	30	40	GEEB	
COc1ccc(CCN(C)c2nc(N)c(C#N)c(CC#N)c2C#N)cc1OC	25387092	LQJMPZWATPVMFL-UHFFFAOYSA-N	376.420	2.169	30	40	GEEB	
C=CCn1cnnc1SCC1=C(C(=O)OCC)[C@H](c2ccccc2)NC(=O)N1	14197476	WOKZVJOGKJTKOW-INIZCTEOSA-N	399.476	2.428	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2C[C@H]2c2cccc(OCC)c2)c1	95463193	IMWSBRSGTGFEOG-VQTJNVASSA-N	398.484	2.283	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	32508332	LFLWNWNENADMJF-YTRIFDNDSA-N	382.507	2.092	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32508393	JWQWPWIWYRCKMJ-KRGDBVFUSA-N	382.507	2.343	30	40	GEEB	
CCOC(=O)NC1=C(C(=O)OCC)C(=O)[C@]2(CC(C)=C(C)C[S@]2=O)S1	5759966	WUFYYNPENPFWFP-CPJLOUKISA-N	387.479	2.008	30	40	GEEB	
N#C[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	13777128	WPODMFNWOAQUAS-NASSWSRMSA-N	399.406	2.497	30	40	GEEB	
CCCN(Cc1ccc(C)cc1)C(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O	40050581	HINWUKXBHPAATG-UHFFFAOYSA-N	381.432	2.254	30	40	GEEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1	12865984	RXYPDCLZNXRLNY-UHFFFAOYSA-N	380.491	2.318	30	40	GEEB	
N#Cc1ccc(OCCOC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1	14254099	VQXYXNHEJXDBFN-UHFFFAOYSA-N	375.384	2.450	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4o3)CC2)cc1	15545742	QGSWMGYKOVNMAK-UHFFFAOYSA-N	382.445	2.206	30	40	GEEB	
N#Cc1cccc(CN2CCc3nc(N4CCOCC4)nc(NC4CC4)c3C2)c1	96254139	SHBWPSOVECZACD-UHFFFAOYSA-N	390.491	2.317	30	40	GEEB	
N#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409361542	DANCWCFDAMHRGI-UHFFFAOYSA-N	399.750	2.448	30	40	GEEB	
CCOc1ccc(C2=C(N3CCOCC3)S/C(=C/C(=O)OC)C2=O)cc1	1413123	DFQXXQOOKLJFPC-NTCAYCPXSA-N	375.446	2.459	30	40	GEEB	
C=C(C)CN1C(=O)/C(=C/Nc2ccc(C(=O)OCC)cc2)C(=O)N(C)C1=S	18063317	PGQJBEASUJRXDE-XNTDXEJSSA-N	387.461	2.321	30	40	GEEB	
C=CCNC(=O)[C@H](C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	7522376	DXMCWIHXMSJPTH-AWEZNQCLSA-N	383.448	2.361	30	40	GEEB	
C#CCNC(=O)c1ccc(N2CCC[C@H](c3nnc4n3CCCCC4)C2)nc1	72281388	RBWPYRUSZZVWJS-KRWDZBQOSA-N	378.480	2.147	30	40	GEEB	
Fc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	4481917	ZGEMPWYJJOCEFW-KGENOOAVSA-N	385.447	2.284	30	40	GEEB	
O=[N+]([O-])c1ccc(N/N=C/Cc2nnnn2-c2ccc(F)cc2)c([N+](=O)[O-])c1	8648631	KGEUZQCJZNKFRE-CAOOACKPSA-N	386.303	2.258	30	40	GEEB	
COC(=O)c1sc(N)c(C(=O)OC)c1COc1ccc(C#N)cc1OC	12804972	KENGKBCKYYHIHY-UHFFFAOYSA-N	376.390	2.363	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(C)n1	102737839	KJJOXPMNJSQTRW-SELCWUDQSA-N	380.448	2.077	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	102753026	CXOYPMMIVJFMQI-IBOXJLQUSA-N	388.493	2.461	30	40	GEEB	
N#CC1(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	225992201	LHNBWSSUPIBRCQ-IBGZPJMESA-N	375.428	2.443	30	40	GEEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H]3CCS(=O)(=O)C3)c2)c1	12849754	USTVQJRQQBCOKS-SFHVURJKSA-N	397.452	2.246	30	40	GEEB	
O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c([nH]c(=O)[nH]c1=O)N2	18199461	VMYYCVWODQQJTN-LBPRGKRZSA-N	388.221	2.390	30	40	GEEB	
COc1cccc(NC(=O)C[C@H]2N=C(N/C(N)=N\c3ccc(C)cc3)N=C2O)c1	22607461	HOKYPEYDSAPYET-MRXNPFEDSA-N	394.435	2.263	30	40	GEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	408801106	SYDAVURNTAPEHB-QGOAFFKASA-N	376.368	2.374	30	40	GEEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccccc2Br)c([N+](=O)[O-])c1	5897850	IDWNNRFLNMGFQT-LZYBPNLTSA-N	399.226	2.451	30	40	GEEB	
COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1	30874886	XLYXNYCJAZKJMM-UHFFFAOYSA-N	394.884	2.003	30	40	GEEB	
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	40116499	KNSGBBWVUDCHOS-NRFANRHFSA-N	393.399	2.219	30	40	GEEB	
COC(=O)c1cccc(/N=C/c2c(O)[nH]c(=O)n(-c3ccc(F)cc3)c2=O)c1C	101649272	CIAUUAMQVJVOHR-LSHDLFTRSA-N	397.362	2.216	30	40	GEEB	
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O	408917135	NKCBAQHRGVYFHP-KPKJPENVSA-N	381.793	2.482	30	40	GEEB	
C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	408937176	MVYOEYFRGVMVDH-AQTBWJFISA-N	376.368	2.374	30	40	GEEB	
N#Cc1ccc(OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1	3456075	NINHFCQAFOXJOL-QGZVFWFLSA-N	376.478	2.285	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccsc1)C1=C(N2)c2ccccc2C1=O	3646254	OCEUPTVKHFYQGB-ZDUSSCGKSA-N	377.425	2.311	30	40	GEEB	
CCc1nnc2n1N(C(C)=O)C(c1ccc(OC)c(OC)c1)=C(C(C)=O)S2	4518306	AXMYLFJBGVJDNX-UHFFFAOYSA-N	388.449	2.406	30	40	GEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CC1	5325251	VBNAMHIERXFFRT-BCHHYXHLSA-N	384.910	2.347	30	40	GEEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccccc1C(N)=O)N(C)CC3)OCO2	20111702	DZNYTADGACUPSA-INIZCTEOSA-N	394.427	2.134	30	40	GEEB	biogenic
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCO)c3)c(=O)c2c1	20715418	VWUYGSDBBMDEIX-UHFFFAOYSA-N	393.443	2.371	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(C)cc1	239377588	OCPOZZKOKGATOY-WEMPKCCASA-N	386.444	2.493	30	40	GEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	6448778	UNOZOLFMBOZGIE-IBOXJLQUSA-N	382.328	2.101	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2C1=O	31615038	DIKRGBQLYQNDNI-HNNXBMFYSA-N	392.411	2.381	30	40	GEEB	
COC(=O)Cn1c(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409408388	QGIIEAPIOFERHL-WZBLMQSHSA-N	391.427	2.264	30	40	GEEB	
C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1C(=O)Cn1cnc(C#N)n1	590412631	DISIGHWLICZEPA-BXUZGUMPSA-N	379.342	2.157	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3ccc(C(F)(F)F)nn3)CC1)CCOC2	1776008750	OVLHWOFVONPCND-UHFFFAOYSA-N	390.369	2.161	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	3881609	ZCAYUOKEIPMTMF-JPDWDDBRSA-N	376.493	2.028	30	40	GEEB	
CC(=O)CC[C@H]1C(=O)[C@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@@H](O)[C@@H]1C=O)OCCO4	4831300	UWEKHUACAASNGY-TYIKBYNUSA-N	390.476	2.226	30	40	GEEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1	13042345	FEOZNTSMAAPPAN-UHFFFAOYSA-N	397.453	2.097	30	40	GEEB	
Cc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c2c(C)nn(C)c2n1	14898252	QRCDDISMVFOMAF-UHFFFAOYSA-N	388.475	2.415	30	40	GEEB	
C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1	223625185	ORFKKUQWQSOEAK-UHFFFAOYSA-N	382.467	2.498	30	40	GEEB	
CN(C)CCNC(=O)c1csc(Nc2cccc([C@@H]3CCCN3CC#N)n2)n1	585293155	CWBNAQXIMMOOIO-INIZCTEOSA-N	399.524	2.234	30	40	GEEB	
Cc1cc(C)c(C#N)c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1	5643025	HMJGCIXROQMWGL-HNNXBMFYSA-N	395.550	2.334	30	40	GEEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCOc2ccccc2[N+](=O)[O-])C1=O	47347516	HCPWICWYSXZMRI-LJQANCHMSA-N	380.360	2.312	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3cc(-n4cccn4)ncn3)CC1)CCCC2	1888906275	FHHFKUJMYUXPTH-UHFFFAOYSA-N	386.463	2.134	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(C(F)(F)F)n3)CC1)CCOC2	1889096034	LCRQHTYOMVSVBV-UHFFFAOYSA-N	390.369	2.161	30	40	GEEB	
CCc1c(C)sc(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)c1C(=O)OC	9870050	BGZGKLUATZUMJM-VXFCLOCWSA-N	383.495	2.294	30	40	GEEB	
CCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2[C@H]1c1ccccc1	7991035	QDZGKGHLCCZHNG-SFHVURJKSA-N	393.447	2.443	30	40	GEEB	
CN(Cc1cccs1)C(=O)COC(=O)C1CCN(c2ccc(C#N)cn2)CC1	22989153	SXRXZTZYVAQEQN-UHFFFAOYSA-N	398.488	2.433	30	40	GEEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	4691934	FQWLSWNUHFREIQ-PJHHCJLFSA-N	376.493	2.028	30	40	GEEB	in-vitro
O=S(=O)(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1	2734046	HUBKTVJUCGJFDO-LZYBPNLTSA-N	383.223	2.490	30	40	GEEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2ccccc2C(=O)OC)cs1	3567239	VSDNZGVWCVPEBE-UHFFFAOYSA-N	375.406	2.323	30	40	GEEB	
COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2C)cc(OC)c1O	13654965	OQINUBCBOJEUPC-JYRVWZFOSA-N	375.402	2.267	30	40	GEEB	
COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5377910	RSVQPNVZNKTLFV-QDASYUEBSA-N	382.507	2.343	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc([N+](=O)[O-])c3)C2=O)c1	408532638	ISGDPBTVUQSZDV-HNNXBMFYSA-N	382.332	2.205	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc([N+](=O)[O-])c3)C2=O)c1	408532640	ISGDPBTVUQSZDV-OAHLLOKOSA-N	382.332	2.205	30	40	GEEB	
C=CCOc1c(I)cc(/C=N/NC(N)=S)cc1OC	13747721	YBDKURISUZJIAC-VIZOYTHASA-N	391.234	2.032	30	40	GEEB	
CCc1nnc2ccc(N3C[C@H]4CN(c5ncc(C#N)cc5Cl)C[C@@H]4C3)nn12	1888901231	BXVAMLZHDWLJBT-KBPBESRZSA-N	394.870	2.179	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1C	102698734	BVNQTNYWPUUPON-WOOAAIBNSA-N	395.459	2.382	30	40	GEEB	
COC(=O)c1cccc(OCCN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)c1	60350195	MFNANQSBXCPLAC-NRFANRHFSA-N	393.399	2.191	30	40	GEEB	
N#Cc1cccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)c1	12796285	PFBVZMPWBODJJN-UHFFFAOYSA-N	385.445	2.021	30	40	GEEB	
N#C[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218177521	RRMXYFUCHKMGMJ-IKGGRYGDSA-N	376.821	2.229	30	40	GEEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCCO4)cs3)n2)C1	585293507	IHJONMUDATYLKR-ZDUSSCGKSA-N	399.480	2.157	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)C1=O	1065454	FUNJESBLGUTDHN-DHZHZOJOSA-N	378.226	2.163	30	40	GEEB	
CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)sc(C)c1C	12377716	AQMWZJMIANAXFM-ONJZUOQNSA-N	383.495	2.430	30	40	GEEB	
CCOC(=O)c1cc(-c2ccc(C#N)cc2)nn1-c1ccc(S(N)(=O)=O)cc1	3264431	PNHQVTTXJGDRFJ-UHFFFAOYSA-N	396.428	2.235	30	40	GEEB	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)c2ccc3c(c2)CCO3)C1=O	58180855	GCZWHJGDVIKACW-OAQYLSRUSA-N	375.384	2.143	30	40	GEEB	
NC(=O)c1cc(N/N=C2/C(=O)N(c3ccccc3)N=C2N)c(Cl)cc1Cl	5450667	YBUASWRVDPOHHR-LPYMAVHISA-N	391.218	2.179	30	40	GEEB	
CCCN1C(=O)/C(=N\OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21	6636164	GMYQBDKSXGNODY-ATJXCDBQSA-N	395.415	2.209	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1	5937524	WHYSOZUIPKPCGO-UHFFFAOYSA-N	383.473	2.024	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408534054	KZQRUNUZZMXFDR-APYUEPQZSA-N	383.404	2.059	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc([N+](=O)[O-])c1O	222355545	HGHIZIFUXFKANL-UGVSHVHNSA-N	397.387	2.086	30	40	GEEB	
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)c3cccs3)CC2)cn1	225930460	GOKHODBORPTRRM-UHFFFAOYSA-N	379.463	2.158	30	40	GEEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O	20795492	VXDWUFSJTOXDIV-LJQANCHMSA-N	384.342	2.242	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507507	GCTMNZSMXOAZLM-YKHTYXQRSA-N	384.498	2.265	30	40	GEEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c(Cl)cc1OCC(=O)O	814148	FWKVVTPDWFSELH-INIZCTEOSA-N	382.800	2.419	30	40	GEEB	
C=CCn1c(SC[C@H](O)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	32751170	BXHIBWMFCXSVOR-GJZGRUSLSA-N	379.507	2.192	30	40	GEEB	
CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	2328614	YEZGSHXTNMGRGR-OAHLLOKOSA-N	395.463	2.282	30	40	GEEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccccc2)CC1	12982932	GSXZPXGVXFVJPL-HXUWFJFHSA-N	394.450	2.355	30	40	GEEB	
COc1ccc(OC)c2c1CN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)C[C@H]2O	8705956	PFBUFSCKGGZNLW-CXAGYDPISA-N	382.416	2.419	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1	96104453	ZTOJZEFMLKZZSM-UHFFFAOYSA-N	396.877	2.058	30	40	GEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc(Cl)c1OCC(=O)O	19973773	DJSXOLSNTFMISQ-OAHLLOKOSA-N	382.800	2.419	30	40	GEEB	
CN(C(=O)Cc1ccccc1Br)C1CN(c2nccnc2C#N)C1	1776007944	NQWVFZXASCAAJG-UHFFFAOYSA-N	386.253	2.000	30	40	GEEB	
CCn1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)n1	2733050	MTRCNQAIJLFXLG-LZYBPNLTSA-N	389.445	2.156	30	40	GEEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cccnc1)C2=O	20503727	ABZCFPSSCUDTCI-UNOMPAQXSA-N	384.432	2.498	30	40	GEEB	
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)[C@H]1O[C@H]1C3=O)=CC2=O	100249844	AVBFKEHAFCGOKT-FCHUYYIVSA-N	390.347	2.324	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc([N+](=O)[O-])c1O	100300640	HGHIZIFUXFKANL-TYCDBARRSA-N	397.387	2.086	30	40	GEEB	
C#Cc1cccc(N(CC(=O)NC)C(=O)CCc2nc(-c3cccs3)no2)c1	58050811	HNAVZERFDGLEOJ-UHFFFAOYSA-N	394.456	2.491	30	40	GEEB	
COc1cccc(/C=N/OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)c1	26892437	QSOFMSXQETVQGE-CKMDTHJYSA-N	399.491	2.237	30	40	GEEB	in-man
COc1cc2[nH]c3c(=O)n(/N=C/c4cccc(OC)c4O)cnc3c2cc1OC	2407308	ZPVHMOKOAMEQFD-LSFURLLWSA-N	394.387	2.491	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5425886	XSULBANZPFBFGZ-UPICTINUSA-N	396.490	2.063	30	40	GEEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCC(F)(F)F	32777085	NAFCWUZURKTIHK-UHFFFAOYSA-N	391.463	2.263	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3Cc2ccccc2)n(C)c1=O	4249320	UWZITUUWNUGLNH-OAHLLOKOSA-N	379.464	2.129	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNC(=O)Nc2ccc3c(c2)OCO3)CC1	206608602	AHIUTEIXEQZXEJ-UHFFFAOYSA-N	380.408	2.115	30	40	GEEB	
O=C(O)C[C@@H]1S/C(=N\N=C/c2ccccc2O)N(c2ccc(O)cc2)C1=O	5023196	ZYQFBMNMGDEGFH-UJAXPPEISA-N	385.401	2.411	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	100237076	CBPALDDKEDMHFD-MKBHIOKDSA-N	382.416	2.160	30	40	GEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	102581018	SJVQTEABOSGTRD-IBOXJLQUSA-N	382.328	2.101	30	40	GEEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	989146	NBSQDKVIDUQDLY-JOCHJYFZSA-N	394.427	2.228	30	40	GEEB	
N#Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	3245924	OZCDAVLUBFRZHD-UHFFFAOYSA-N	379.401	2.401	30	40	GEEB	
COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1	4291631	AEWCSQKOCULUPA-MRXNPFEDSA-N	395.459	2.293	30	40	GEEB	
Cc1nc(SCC(=O)N2CCN(c3ncccn3)CC2)c(C#N)c(C)c1C	7097393	JJVAGOHPOQHNIB-UHFFFAOYSA-N	382.493	2.109	30	40	GEEB	
COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N)[nH]c(=O)c32)cc1	17080563	VFQYESIBNBKGQU-AWEZNQCLSA-N	394.431	2.339	30	40	GEEB	
NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1	6846857	QUZKYEVETVLVDQ-UHFFFAOYSA-N	380.223	2.169	30	40	GEEB	
O=C(NCCN1CCCC1=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337255	XAZWIQMRVSHGNL-UHFFFAOYSA-N	399.454	2.019	30	40	GEEB	
N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	2617059	BKDKGEYABKVUPM-UHFFFAOYSA-N	399.472	2.150	30	40	GEEB	
CCOC(=O)[C@@]1(O)C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2	1748697	SJGLYHOKOVOGHA-RPLTXICNSA-N	397.289	2.166	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)OC)ccc1C	28237789	BLYDMFKVCRUBNT-UHFFFAOYSA-N	388.445	2.498	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1	5799902	GXSDLCPZPMWEJV-GHNGSUTGSA-N	381.432	2.074	30	40	GEEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)c1c([nH]c(=O)[nH]c1=O)N2	18200792	YPBPOFHDUHOTJG-MGPLVRAMSA-N	376.372	2.009	30	40	GEEB	
C[C@H](O)c1nc2ccccc2n1CCN/C=C1/C(=O)Oc2ccccc2C1=O	1547201152	XROZZVKEDKMNFV-UESPBHMZSA-N	377.400	2.365	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	32504782	UQEDODYSCXNKHR-GCLSFWCWSA-N	382.507	2.343	30	40	GEEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncc(Cl)cn3)CC2)CC1	1889091444	GGIFPXGPBQNPDN-UHFFFAOYSA-N	391.947	2.145	30	40	GEEB	
COc1ccc(/N=C2\C(=O)N(CN3CCC(C(N)=O)CC3)c3ccccc32)cc1	16216063	MQWCPHLXDFTUBT-GFMRDNFCSA-N	392.459	2.317	30	40	GEEB	
N#Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	21963977	DLCOTUDNTSCQGE-UHFFFAOYSA-N	387.436	2.234	30	40	GEEB	
N#CCCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1	8231882	ZZCAUMXRWKMAEZ-UHFFFAOYSA-N	394.478	2.153	30	40	GEEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	19592853	MTJVWSAPVIJNNH-NRFANRHFSA-N	393.487	2.411	30	40	GEEB	
COCc1cc(C)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c1C#N	818465	GVKYSANKZHVBEF-UHFFFAOYSA-N	375.812	2.476	30	40	GEEB	
CCCCN1C[C@]2([N+](=O)[O-])C(=O)c3ccccc3[C@]([N+](=O)[O-])(C1)[C@H]2CC(C)=O	36033910	JKORNPADDKBNBY-BHIYHBOVSA-N	389.408	2.081	30	40	GEEB	
Cc1ccc2c(c1)CCCN2C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	22963711	ZZQLPQKEYWZVHS-UHFFFAOYSA-N	383.473	2.467	30	40	GEEB	
COC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl	409404085	KDWJATZTCLLXCO-MWDDYTRKSA-N	388.807	2.033	30	40	GEEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	4812070	IARLRNWNOALTBP-BZUAXINKSA-N	397.479	2.003	30	40	GEEB	
COC(=O)c1cc(CNC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1OC	6882044	YWLZUEIEGHGSDO-UHFFFAOYSA-N	381.388	2.264	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1)c1cccs1	9328599	AOPHYELNPJEHSH-CQSZACIVSA-N	379.459	2.397	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1	8074829	HYLJCEHAZYIQIZ-UHFFFAOYSA-N	375.494	2.362	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCC(C)CC2)n1	225924393	MNXOEVRSKRRXLW-UHFFFAOYSA-N	376.530	2.022	30	40	GEEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)c1	13725744	NYQQHZYZEWCTQW-GOSISDBHSA-N	398.463	2.175	30	40	GEEB	
CN(C)S(=O)(=O)c1cc(NC(=O)CN(CCC#N)CC2CC2)ccc1Cl	72308449	IHCWXSCUJLJPFR-UHFFFAOYSA-N	398.916	2.154	30	40	GEEB	
CC(C)(C)OC(=O)N[C@H]1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1	381938148	VQHOBXPKKVUIAK-HNNXBMFYSA-N	389.305	2.484	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(CC[C@@H](CNC(=O)c4cccnc4)CO3)C2)c1	575402960	GDADXCIDOJPINB-KRWDZBQOSA-N	390.443	2.004	30	40	GEEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(n2ccnc2)CC1	58369715	XXVNTJJLBOSONJ-HNNXBMFYSA-N	376.420	2.448	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)n1	13692715	CPZTUFCMNCHNJA-GOSISDBHSA-N	398.438	2.372	30	40	GEEB	
CCOC(=O)c1cc(C#N)c(SCS(=O)(=O)c2ccc(C)cc2)[nH]c1=O	16687746	FKOPFLDLXAZCEH-UHFFFAOYSA-N	392.458	2.255	30	40	GEEB	
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3cc([N+](=O)[O-])ccc3C)c(=O)n2c1	16752176	HSDOKUMAMOZVKH-UHFFFAOYSA-N	387.355	2.395	30	40	GEEB	
COc1ccccc1/C=C/C(=O)c1cccc(S(=O)(=O)NCCC(=O)O)c1	13264621	QGINNOZYRFMBAC-MDZDMXLPSA-N	389.429	2.344	30	40	GEEB	
CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	5377204	VKHCPXLICIZALZ-VWJITQGSSA-N	382.507	2.343	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	5443169	GLGLDJBTKYPSCX-LHANULRTSA-N	380.535	2.372	30	40	GEEB	
CC[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)N(C)CCC#N	5412942	MPDUBJLMDMBNOM-IRXDYDNUSA-N	377.510	2.486	30	40	GEEB	biogenic,in-vitro
N#Cc1ccccc1OCC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1	23160231	BOZBOCGIESRWLH-IBGZPJMESA-N	383.423	2.266	30	40	GEEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C)ccc21	100875079	URQKRYSFIMOCRC-DQRAZIAOSA-N	389.436	2.368	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	12972948	FEXKMUSONZTNAJ-UHFFFAOYSA-N	397.500	2.141	30	40	GEEB	
C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	8883771	BWJWESGNZWGMCK-CYBMUJFWSA-N	395.481	2.480	30	40	GEEB	
N#Cc1ccccc1NC(=O)CSC1=NC(=O)[C@H](Cc2ccccc2)C(=O)N1	4670502	OOLIMLWTXUPWJZ-UHFFFAOYSA-N	392.440	2.101	30	40	GEEB	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CS)C(=O)O	5883945	LBUGWHPXMVZEHR-RYUDHWBXSA-N	393.292	2.247	30	40	GEEB	
C=CCN(c1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccccc1	224375572	GBGKSCDMAWNAQX-UHFFFAOYSA-N	387.505	2.359	30	40	GEEB	
N#CC[C@@]1(O)CCN(C(=O)N[C@H]2CCN(c3ccccc3Br)C2)C1	591954948	CXIBJDMWMOVKKS-SUMWQHHRSA-N	393.285	2.088	30	40	GEEB	
N#Cc1ccccc1NC(=O)NC[C@@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1	8868288	CGDITZKGNYJXFK-CQSZACIVSA-N	380.360	2.434	30	40	GEEB	
O=[N+]([O-])c1ccc(NN=C2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1	5163863	XAQQLXJNOMVPFA-UHFFFAOYSA-N	382.442	2.348	30	40	GEEB	
C=CCN[C@@H](CC(=O)NCSC1=C(C(=C)C(=O)OCC)CCCC1)C(=O)O	65090324	KPSNEFQEFSQDIX-HNNXBMFYSA-N	396.509	2.360	30	40	GEEB	
CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O)C1(C#N)CCCCC1	8548233	PATUVMMSOWXJHT-IBGZPJMESA-N	386.427	2.278	30	40	GEEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	222639129	OGOGPRTUSROJMA-UHFFFAOYSA-N	385.445	2.360	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5426982	IAVIITYUVRSLLI-WPIBOPBSSA-N	382.507	2.343	30	40	GEEB	
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N[C@@](C)(C#N)C1CC1	32668199	XLIHRUJDRQWLAW-KRWDZBQOSA-N	398.385	2.264	30	40	GEEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2ccccc2c(=O)[nH]1	21843077	PQAFUJPUXFYQKP-UHFFFAOYSA-N	393.472	2.415	30	40	GEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1	13688174	CTKPDVNALASOLQ-KRWDZBQOSA-N	386.452	2.160	30	40	GEEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408535913	OZVMTTIWKLGPST-PYTWLRIVSA-N	397.431	2.449	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5322660	BNTCZYKTRORYHC-LTDXQCTPSA-N	396.534	2.338	30	40	GEEB	
Cc1c(C(=O)N2CCOCC2)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N	871297	SKPJXAIZLOFHBA-UHFFFAOYSA-N	399.428	2.382	30	40	GEEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3	3519484	PLKSLOHGMSMEHG-UHFFFAOYSA-N	393.534	2.378	30	40	GEEB	
CSCCCNC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13638278	GWVCCERLCHOKCL-UHFFFAOYSA-N	386.568	2.197	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c(C)n1	13693277	WTUSVRQLXFXBMU-GOSISDBHSA-N	395.463	2.018	30	40	GEEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(I)cc1	408718941	BTVWZSCSNIBUEP-WUVNQNKHSA-N	392.196	2.432	30	40	GEEB	
Cc1oc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)c(C#N)c1C	36646722	SFQOLCSUBOHODT-UHFFFAOYSA-N	382.464	2.403	30	40	GEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(O)cc2)cc1	15920112	CZWVXZXLGDWJRQ-SFHVURJKSA-N	383.400	2.362	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(c2ncc[nH]2)CC1	58166158	HFAQJGKQIPNHMF-UHFFFAOYSA-N	377.452	2.280	30	40	GEEB	
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCC#N)nc(CC(C)(C)C)nc21	10525343	MWLKGAYISDWOQB-UHFFFAOYSA-N	375.498	2.350	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O	4249219	GFFWVUXUBQVYKY-CYBMUJFWSA-N	379.464	2.487	30	40	GEEB	
CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5307248	ANAUNPNCZCKBAK-PFANNTFUSA-N	395.550	2.400	30	40	GEEB	
C[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O	6661115	NYUFPGSSYIYJHX-HJPCULJESA-N	390.395	2.156	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2F)n(C)c1=O	8709831	HJFIRCSYCNYMCZ-CYBMUJFWSA-N	396.426	2.179	30	40	GEEB	
C=C(C)CN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccncc2)cc1	95944812	NACLQBANGKVDAG-UHFFFAOYSA-N	395.506	2.469	30	40	GEEB	
C[C@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	47357330	ZKBQMCNMLMFSRF-LJQANCHMSA-N	380.360	2.312	30	40	GEEB	
CC(C)n1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)c1c(F)cc(C#N)cc1F	585114327	QZKXGCXRZSUZCX-RDTXWAMCSA-N	387.390	2.364	30	40	GEEB	
O=S(=O)(N=C1NCN(CCc2cccs2)CN1)c1ccc(Cl)cc1	30874802	MAPBZGVFTBUKCM-UHFFFAOYSA-N	384.914	2.099	30	40	GEEB	
C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccccc1C#N	4351788	KENFHQJXCORQMY-ZDUSSCGKSA-N	391.383	2.396	30	40	GEEB	
CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	102624740	USWPCAYORGDOIJ-SMXHQDLGSA-N	396.534	2.277	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl	18952752	HUFCHSLBHYKRSV-SGTLLEGYSA-N	379.844	2.056	30	40	GEEB	
C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]12	79421608	UPQZFJLURANFLH-PJHHCJLFSA-N	376.493	2.028	30	40	GEEB	
Cc1nc(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C	6830530	QUGZQPSSNBXKJB-HNNXBMFYSA-N	393.534	2.149	30	40	GEEB	
CC(=O)N1CCc2c(sc(NC(=O)[C@H]3COc4ccccc4O3)c2C#N)C1	4275228	YTSWFZACSOPJIJ-MRXNPFEDSA-N	383.429	2.303	30	40	GEEB	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1	252523035	BRGBEQWXVUCGMI-XLPNERPQSA-N	394.431	2.383	30	40	GEEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	7424610	KWWYHTNZAZIMRR-UHFFFAOYSA-N	385.401	2.467	30	40	GEEB	
COc1cccc(CNC(=O)c2sc3nc(N)c(C#N)cc3c2N)c1OC	20029205	FMUPDKDPSJFVIU-UHFFFAOYSA-N	383.433	2.280	30	40	GEEB	
N#Cc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c1	49008212	JRMQOJUTXJELBW-UHFFFAOYSA-N	386.371	2.194	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)c1	5799818	RJVBZLALSQCCHQ-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
CCOc1cc(/C=N/NC(N)=S)cc(I)c1OCC	13747725	IMXAITFYYRFJJD-VIZOYTHASA-N	393.250	2.256	30	40	GEEB	
Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3c(C)[nH]c(=O)[nH]c3=O)nc2c1	4857387	LFPDOUTVCVYETM-UHFFFAOYSA-N	395.444	2.139	30	40	GEEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(NC(N)=O)c(=N)c1[C@H]2c1cccs1	5231370	WDKLUUYPORTBSP-ZDUSSCGKSA-N	385.449	2.214	30	40	GEEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1	6748029	RAJMWSLQQOCJEZ-UHFFFAOYSA-N	384.870	2.308	30	40	GEEB	
N#Cc1ccccc1OCC(=O)OCC(=O)c1cc2c3c(c1)CC(=O)N3CCC2	7736891	IYFHPHFMYIBSRN-UHFFFAOYSA-N	390.395	2.198	30	40	GEEB	
O/N=C/c1cc(I)c(O)c(I)c1	17311153	HKHJNPNVZZAURN-XCVCLJGOSA-N	388.930	2.410	30	40	GEEB	
CC(C)C(=O)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1	19086168	DWCJHCNRTHAYQD-UHFFFAOYSA-N	383.492	2.381	30	40	GEEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc12	4386548	YJEHNKKNRVOLLO-UHFFFAOYSA-N	381.411	2.140	30	40	GEEB	
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1	7882742	XXBZQHXEVNUVIX-NSHDSACASA-N	375.372	2.268	30	40	GEEB	
Cc1ccc(NC(=O)/C(=N/N(C)C)[C@H]([C@H]2OC(=O)c3ccccc32)[N+](=O)[O-])cc1	5834682	BDTWIWNBXPDRRC-GALSKICNSA-N	396.403	2.408	30	40	GEEB	
COc1cc(CNC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc(OC)c1	20029326	QYOARXSHMVGBKA-UHFFFAOYSA-N	383.433	2.280	30	40	GEEB	
C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCN(c2cc(C#N)ccn2)CC1	30939128	NKTNQCXQDACIEG-MRXNPFEDSA-N	387.443	2.117	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1Sc2ccccc2NC1=O	12425475	OPIJTTJYUJBJJW-VRHCTWJESA-N	389.477	2.476	30	40	GEEB	
C=C(C)CN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	12905758	OZEZZYYFQBZTSU-UHFFFAOYSA-N	386.539	2.448	30	40	GEEB	
CC(C)c1ccc(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	6658866	KHNXSFWPUXFNJN-LTDXQCTPSA-N	377.491	2.325	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	32504794	BDFPNIQRLMQGEU-IPPLIJEXSA-N	382.507	2.487	30	40	GEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)s1	102491496	FVJZQBKKPJPHLD-MRPLLJTBSA-N	375.450	2.336	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1Sc2ccccc2NC1=O	12425474	OPIJTTJYUJBJJW-ODYMNIRHSA-N	389.477	2.476	30	40	GEEB	
C/C(=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1	4863620	ORIUDNMCTZQZQR-CPNJWEJPSA-N	385.405	2.483	30	40	GEEB	
CCCN(C(=O)c1c(C)oc(-n2cccc2)c1C#N)[C@H]1CCS(=O)(=O)C1	9153934	OCFMUGFLNNWMPU-AWEZNQCLSA-N	375.450	2.290	30	40	GEEB	
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NC1(C#N)CCCC1	8092852	ANUKPAOVAUZPRB-UHFFFAOYSA-N	378.860	2.171	30	40	GEEB	
CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	31936853	VOJGPZALZZJTSO-LGUFXXKBSA-N	398.426	2.375	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccs2)/C1=C(\O)c1cccs1	102884956	FDKIOXWVTHUTBW-MRPLLJTBSA-N	379.459	2.240	30	40	GEEB	
N#CCN(CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1	58168058	AMFHFVPJDSVWPI-UHFFFAOYSA-N	379.420	2.274	30	40	GEEB	
N/N=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)[C@H]1c1nc2ccccc2s1	104285638	ZEWKEPCUNIRPFL-QIHSLCJDSA-N	398.831	2.491	30	40	GEEB	
O=C(O)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	4658794	CGXJKCDXAYZXEF-DEDYPNTBSA-N	381.440	2.216	30	40	GEEB	
C[C@@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-]	5677732	PCUWLUHNCMDTPV-AHCXZYCDSA-N	377.418	2.009	30	40	GEEB	
N#Cc1ccc(N2CC[C@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)cn1	1888881763	LEEPUFXKJMHEEC-NSHDSACASA-N	389.341	2.315	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)Nc2cnn(C[C@@H]3COc4ccccc4O3)c2)cc1	206847998	ODHTXHWJGBUOOS-MRXNPFEDSA-N	396.428	2.396	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	17028162	KZTNTBYIVKEAOJ-PLDZJGDPSA-N	381.523	2.010	30	40	GEEB	
CC(=O)N/C(=C\c1ccccc1)C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1	5206495	IFHYCNQWRHREMW-LUJRCDHRSA-N	383.448	2.438	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc4c(c3)OCO4)C(=O)NC2=S)cc1	5794346	HQKSBYUPUDRWOT-UMXKZIAQSA-N	381.413	2.490	30	40	GEEB	
Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	40134767	GRACXMYJNFSHOE-HKWRFOASSA-N	376.438	2.357	30	40	GEEB	
N#Cc1cccc(COc2cccc(NC(=O)C(=O)NCc3cc[nH]n3)c2)c1	58265745	ALZLRVDYEHZQDW-UHFFFAOYSA-N	375.388	2.115	30	40	GEEB	
N#Cc1cccc(N2C[C@@]3(CCN(C(=O)Cn4cc(Cl)cn4)C3)CC2=O)c1	1565551036	JDIKTRGLBSNFQW-IBGZPJMESA-N	383.839	2.064	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	100849303	DPVSWUOKBXEBRG-ZZDFFKCPSA-N	389.296	2.070	30	40	GEEB	
N#Cc1ccccc1Cn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21	108402241	JZQRNBNABMBXOL-UHFFFAOYSA-N	386.436	2.476	30	40	GEEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1	24051271	JYUPSIYEPQJRIO-UHFFFAOYSA-N	395.502	2.476	30	40	GEEB	
Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2ccc(C#N)cc2)cc1	24179136	IPDGLTHYDSEWOG-FQEVSTJZSA-N	385.489	2.219	30	40	GEEB	
Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1	12759213	YXYQCVDNVNVXEA-KRWDZBQOSA-N	375.428	2.480	30	40	GEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1	6812694	NFEFJZYLPDURSY-IBOXJLQUSA-N	385.376	2.171	30	40	GEEB	
COc1ccc(CNC(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cc1	1889175241	MZRNYYWSCIDQMD-PKOBYXMFSA-N	377.448	2.382	30	40	GEEB	
C=CCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O	239562578	DPWZGYIZQCRJHC-BCRJPVCJSA-N	390.476	2.323	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314259	PGPFCWYLJXFZCM-SYWZAZHRSA-N	384.498	2.469	30	40	GEEB	
O=S(=O)(OCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	1666418	LEXJNZSXZCNIIH-UHFFFAOYSA-N	392.401	2.466	30	40	GEEB	
COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O	670928	RFUFVGIXVVFNPS-CPNJWEJPSA-N	376.434	2.172	30	40	GEEB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@H]2/C=N/NC(N)=S)cc1	5345237	IHQDPLQDRJMOQY-TWDAITSVSA-N	380.520	2.118	30	40	GEEB	
N#CCc1ccc(S(=O)(=O)N2C[C@@H]3Oc4c(F)ccc(F)c4O[C@@H]3C2)cc1	1118095621	UZLHPLVWHALBJL-IYBDPMFKSA-N	392.383	2.244	30	40	GEEB	
COc1ccccc1N/N=C1\C(=O)N(S(=O)(=O)Cc2ccccc2)N=C1C	5433553	TUMQTCOVLVZRGI-JZJYNLBNSA-N	386.433	2.211	30	40	GEEB	
CS[C@@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716347	DALKWEUJFQTUQI-ORAYPTAESA-N	375.446	2.351	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1cccs1	9328600	AOPHYELNPJEHSH-AWEZNQCLSA-N	379.459	2.397	30	40	GEEB	
COc1ccc(Cc2n[nH]c(/N=C(\O)Cn3cnc4ccccc4c3=O)n2)cc1	95473814	KKUNKWNTGVAISN-UHFFFAOYSA-N	390.403	2.402	30	40	GEEB	
O=C(COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1)N1CCOCC1	409009129	BPFCBWTUGHVVJS-MOSHPQCFSA-N	384.392	2.278	30	40	GEEB	
C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O	250396345	WCIYMPLOZOLXIT-DSMOLAGKSA-N	376.412	2.094	30	40	GEEB	
Cc1ccc(C(=O)C[C@H]2S/C(=N/N=C3\CSC(=O)N3)NC2=O)c(C)c1	15057032	XZCXRFSHTOTHEY-GFCCVEGCSA-N	376.463	2.234	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1	225482294	LASHVXMXPFYMAT-ZDUSSCGKSA-N	376.372	2.138	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(C)n1	102737837	KJJOXPMNJSQTRW-GHNGSUTGSA-N	380.448	2.077	30	40	GEEB	
C=CCNc1nc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cs1	10072651	IVZQWGORAZHWGO-UHFFFAOYSA-N	386.477	2.247	30	40	GEEB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	7166404	NHZQGRICRQIJGC-OAQYLSRUSA-N	376.416	2.440	30	40	GEEB	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@H]2[C@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O	252507133	ZDJAPMXSTBJTHU-IIIPVASISA-N	390.432	2.261	30	40	GEEB	biogenic,in-vitro
Fc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1	4482290	RYYZUDGYJLPUFN-KGENOOAVSA-N	385.447	2.284	30	40	GEEB	
C=CCN1C(=O)[C@H](CC(=O)NCC(=O)O)S/C1=N/c1ccc(Cl)cc1	16737617	VGYQCPOHBCPCDX-NWLJZCLZSA-N	381.841	2.048	30	40	GEEB	
Cc1nnc(N/N=C(\C(=O)[C@@H](C#N)c2ccccc2)[C@H](C#N)c2ccccc2)n1N	104286148	OROQZDLZGXKLEF-QDIRMAPSSA-N	398.430	2.252	30	40	GEEB	
COc1cc(C(=O)OCC(=O)Nc2sccc2C#N)cc(OC)c1OC	3509827	WZRRFDHFCXINRV-UHFFFAOYSA-N	376.390	2.441	30	40	GEEB	
COc1ccc([C@@H](CNC(=O)COc2ccccc2C#N)N2CCOCC2)cc1	25461273	VIZHIAFISPFVDF-HXUWFJFHSA-N	395.459	2.135	30	40	GEEB	
Cn1c(=O)n(Cc2ccc(F)cc2C#N)c(=O)c2ccc(C(F)(F)F)nc21	102972187	DAAULDXUONUTKH-UHFFFAOYSA-N	378.285	2.173	30	40	GEEB	
CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@H]1c1cnn(CC)c1	17080794	HLTAEWDZIAJCCZ-SFHVURJKSA-N	395.419	2.025	30	40	GEEB	
N#Cc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)OCO2	1080107	VXJNQAMWJKKEGS-UHFFFAOYSA-N	399.428	2.324	30	40	GEEB	
C=CCO[C@@H]1[C@@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]12	4100812	DPWZGYIZQCRJHC-OXVGXARHSA-N	390.476	2.323	30	40	GEEB	
CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccc(C#N)cc1	12981049	VOEQUJIFLRZKGR-UHFFFAOYSA-N	387.505	2.264	30	40	GEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1	15894369	VBNAMHIERXFFRT-IAOFPLEJSA-N	384.910	2.347	30	40	GEEB	
N#Cc1cccc(N2C[C@]3(CCN(S(=O)(=O)c4cccs4)C3)CC2=O)c1	96238906	QCVDCHACVMWESB-GOSISDBHSA-N	387.486	2.437	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C1=O	113834780	RUXAARGVWYLISJ-PTNGSMBKSA-N	380.356	2.381	30	40	GEEB	
CC1CCC2(CC1)NC(=O)N(CN(CCN(C)C)Cc1ccc(C#N)cc1)C2=O	60061407	BPCGCXNFOSBROK-UHFFFAOYSA-N	397.523	2.380	30	40	GEEB	
COc1ccc([C@H]2NC3=C(CCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1	4325896	NZFBQAOSXCDGTK-MISYRCLQSA-N	393.447	2.115	30	40	GEEB	
COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408591813	VHTMKDKLFHTPDF-XMERDZJFSA-N	391.221	2.304	30	40	GEEB	
O=C1C[C@H](/C(O)=N/c2ncn[nH]2)CN1c1n[nH]c2cc(Br)ccc12	95477671	BGTGTHBFXQOBNA-ZETCQYMHSA-N	390.201	2.085	30	40	GEEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2323942	NPGIUMUGNVCOMA-MRXNPFEDSA-N	380.496	2.295	30	40	GEEB	
COCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O	5860887	YPDOGEYIDPUMMF-UHFFFAOYSA-N	377.194	2.065	30	40	GEEB	
O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)NCc1ccc(Cl)cc1	8513821	JIFUZRQIIZAZFB-ZIAGYGMSSA-N	381.885	2.113	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccc(F)cc2)c1	24188170	DLAXLVGLJHPNFX-UHFFFAOYSA-N	392.452	2.441	30	40	GEEB	
CCOc1cc(CN(C)CCC(=O)N(CC#N)CC#N)ccc1OC(F)F	58137494	ILLVFHDDADLBSD-UHFFFAOYSA-N	380.395	2.384	30	40	GEEB	
Cn1cc(CN2CCC3(CC2)C[C@@H](C(=O)NCCC#N)c2ccccc23)cn1	96079343	BYDNSOVKJOZXOU-LJQANCHMSA-N	377.492	2.471	30	40	GEEB	
CC(C)(C)c1cc(NC(=O)CN2CCN(c3oc(C4CC4)nc3C#N)CC2)on1	96689437	XDUNONRBJWSAFH-UHFFFAOYSA-N	398.467	2.470	30	40	GEEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(N)=O)cc3)S2)cc1	408761703	AZVVIQPYUZGTAN-YBEGLDIGSA-N	383.429	2.451	30	40	GEEB	
N#CCc1ccc(OC[C@@H](O)CN2CCC(NC(=O)c3ccccc3)CC2)cc1	25305222	OLWLYSJZZRTDPZ-NRFANRHFSA-N	393.487	2.387	30	40	GEEB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1	32754724	BSRPLPJAPWKFDX-MRXNPFEDSA-N	385.468	2.001	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	36638770	WSGCBSHWJMOKMT-HNDXHMJSSA-N	382.507	2.343	30	40	GEEB	
C[C@H](NC(=O)C(=O)NCC1CCN(c2ncccc2C#N)CC1)c1ccccc1	70896635	WEZRZDPNHOAIFB-INIZCTEOSA-N	391.475	2.163	30	40	GEEB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)N(CCC#N)Cc2ccco2)c1	58209209	LCURWXIQVFMRQK-UHFFFAOYSA-N	375.450	2.442	30	40	GEEB	
C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(Cl)c2)CC1	4511269	VZXASKVVCLIFNF-UHFFFAOYSA-N	386.901	2.442	30	40	GEEB	
N#CCCN(/N=C/c1cccc([N+](=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21	4681376	SNCSYNBLBWNHMY-XDHOZWIPSA-N	383.389	2.293	30	40	GEEB	
COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)ccc1O	1242435	SVUYIUFYCVBGHQ-YODDIOPGSA-N	398.444	2.351	30	40	GEEB	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1	1593135	HVQDQWUZCUOXAF-MKJSCSQASA-N	376.350	2.481	30	40	GEEB	
COc1ccc(C/C(O)=N/C2=NN3C(=NC(=O)C[C@@H]3c3ccccc3)N2)cc1	2436286	YRBONTFFMREHKA-MRXNPFEDSA-N	377.404	2.398	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O	4249218	GFFWVUXUBQVYKY-ZDUSSCGKSA-N	379.464	2.487	30	40	GEEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(Br)cc2)c([N+](=O)[O-])c1	4934347	WVOBPHIPASAISY-LZYBPNLTSA-N	399.226	2.451	30	40	GEEB	
C[C@@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(C#N)cc1	8667541	ANKYXQFKKBZRKM-CYBMUJFWSA-N	391.383	2.115	30	40	GEEB	
COc1ccc(OC)c2c1CN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)C[C@H]2O	8705955	PFBUFSCKGGZNLW-SUMWQHHRSA-N	382.416	2.419	30	40	GEEB	
N#Cc1cc2c(nc1N1CC(Cn3nc(-c4ccncc4)ccc3=O)C1)CCC2	585605540	CIWHQAAJMCOFIB-UHFFFAOYSA-N	384.443	2.197	30	40	GEEB	
N#Cc1cccnc1NCCNC(=O)c1ccc(I)cc1	47252703	VUABXNVCSPQMMA-UHFFFAOYSA-N	392.200	2.400	30	40	GEEB	
CC(=O)c1cc2c(cc1NC(=O)CSc1nc(N)c(C#N)cc1C#N)OCO2	35655339	NLFWASKMRRDJPA-UHFFFAOYSA-N	395.400	2.069	30	40	GEEB	
CCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	14608309	PTDNPJLHBHBWRC-JOCHJYFZSA-N	396.443	2.452	30	40	GEEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102888486	ZJEKFBFRJZKWMG-GROYHEBESA-N	387.457	2.487	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102930719	JBFQVZNVAZZZLW-GROYHEBESA-N	382.372	2.317	30	40	GEEB	
C#CCOc1ccc(CN2[C@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc1OC	100765514	XTCGLBBQXATSQB-ROUUACIJSA-N	381.476	2.455	30	40	GEEB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(C#N)cc1	10970992	FGVAAUVZNMUUKR-CQSZACIVSA-N	376.416	2.394	30	40	GEEB	
COC(=O)/C(CC(=O)c1ccc(OC)cc1)=N\N=c1/[nH]cnc2ccccc12	14134877	GKEXPELOOOWILA-QJOMJCCJSA-N	378.388	2.274	30	40	GEEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC#N	4614879	PLJJMXSSKZSDLL-XNTDXEJSSA-N	395.346	2.403	30	40	GEEB	
CS(=O)(=O)Nc1c[nH]nc1[C@@H]1CCCN(CC#Cc2ccc(F)cc2)C1	96000005	BSOBMXGSOBMCOH-OAHLLOKOSA-N	376.457	2.151	30	40	GEEB	
N#CC1(C(=O)N2C[C@H](C(=O)NCCc3ccccc3)Oc3ccccc32)CC1	225992214	LHNBWSSUPIBRCQ-LJQANCHMSA-N	375.428	2.443	30	40	GEEB	
Ic1ccc(/C=N/Nc2ccc(-n3ccnc3)nn2)o1	5072370	MAGXGIMRZBFKCM-VIZOYTHASA-N	380.149	2.306	30	40	GEEB	
COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	102666140	PJYWHNQHJCJITE-RGEMVIMISA-N	396.534	2.338	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	5342236	SFOLKTHNRCWAAE-RJUWSTHFSA-N	394.396	2.207	30	40	GEEB	
C[C@@]1(c2ccccc2F)NC(=O)N(CC(=O)N(CC#N)c2ccccc2)C1=O	78403903	HGHAXGJGFDEJJE-FQEVSTJZSA-N	380.379	2.149	30	40	GEEB	
C/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@H]2CO1	84634324	HNVJWWBKFFDQAA-NRKPLWJESA-N	386.400	2.298	30	40	GEEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2ccc(OS(C)(=O)=O)c(OC)c2)SC1=S	33398522	PXOQHCZNSBSPTB-LCYFTJDESA-N	385.488	2.421	30	40	GEEB	
COc1c/c(=N\S(=O)(=O)c2ccc(/N=C/c3ccccc3OC)cc2)nc[nH]1	5896045	XRXMOJXZFGHHDS-UDWIEESQSA-N	398.444	2.467	30	40	GEEB	
CN(CCC#N)C(=O)COC(=O)c1cc2cc(Br)ccc2oc1=O	7813577	IVQROPJXBGFQGT-UHFFFAOYSA-N	393.193	2.084	30	40	GEEB	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C	8704288	YVXUYWAJGVYFHK-CYBMUJFWSA-N	396.426	2.027	30	40	GEEB	
C=CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	101225110	SZOFLSJRKLCEAJ-GGNAOWBESA-N	384.910	2.166	30	40	GEEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1	3429307	LHCXAQJNIDHAQS-UHFFFAOYSA-N	381.344	2.063	30	40	GEEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2	18200801	TYADICXIHJPBGG-IAQYHMDHSA-N	376.372	2.009	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408534126	LKAPVJNTNYVVDU-HNNXBMFYSA-N	379.372	2.383	30	40	GEEB	
Cc1[nH]c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(C)c1C(=O)OC(C)C	7413250	GSRWRBLVEDSBGM-LJQANCHMSA-N	377.441	2.408	30	40	GEEB	
O=C(COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1)N1CCOCC1	33616367	VIEVXVJRPWNADJ-STZFKDTASA-N	398.488	2.245	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	32507237	VPDBSJZNYVSNAX-YTRIFDNDSA-N	382.507	2.487	30	40	GEEB	
COC(=O)C1=C2CCCN2C(=O)/C(=C\Nc2ccc(Br)cc2)C1=O	103367048	XQBGJPKNVGDAES-XFXZXTDPSA-N	391.221	2.377	30	40	GEEB	
N#Cc1c(COc2ccc(S(=O)(=O)N3CCOCC3)cc2)cn2ccccc12	22519364	ZJYVJXSXGPMQJR-UHFFFAOYSA-N	397.456	2.411	30	40	GEEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccccc1[N+](=O)[O-]	5499632	UPRPJLMMMKUZEC-CYBMUJFWSA-N	382.376	2.172	30	40	GEEB	
C=CCn1c(SCC(=O)O)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	72328139	PQISCVINGDCSET-NSHDSACASA-N	376.438	2.140	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C)c3C)cc2C1=O	3568600	LFIUZTQAEWZSJF-UHFFFAOYSA-N	380.400	2.464	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	11999301	PJYWHNQHJCJITE-IEAPLQLESA-N	396.534	2.338	30	40	GEEB	
CCCNC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)n2nnnc2N1	20720882	CQDIERLMWDFLIC-SFHVURJKSA-N	388.431	2.351	30	40	GEEB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23437480	GCLDMGCDRIOPTE-FQEVSTJZSA-N	394.475	2.250	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccc(OC)cc2O1	248266419	OHALYXYAEXAWNI-TYGMBGIGSA-N	382.460	2.478	30	40	GEEB	
COc1ccc(CNC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1OC	90730949	AZHYACHAVGJBSA-UHFFFAOYSA-N	398.415	2.314	30	40	GEEB	
C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	5268025	LTAGUYOTAQUQDI-MKRGEVTBSA-N	378.519	2.292	30	40	GEEB	
C=CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(S(N)(=O)=O)ccc21	100874652	FHRJUQUWMKVUJS-UZYVYHOESA-N	398.469	2.149	30	40	GEEB	
C[C@H](OC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NC1(C#N)CCCCC1	10989470	MJXRCAWMYICCHF-AWEZNQCLSA-N	398.415	2.446	30	40	GEEB	
O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)N1CCOCC1	15018852	VIEVXVJRPWNADJ-KGENOOAVSA-N	398.488	2.245	30	40	GEEB	
CC/N=C1/S/C(=C/c2ccc(OCC(N)=O)c(OCC)c2)C(=O)N1CC	408932205	UUSDQIHRXSYCCK-ZYVCTYRMSA-N	377.466	2.262	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32508325	WYKLZYKDFPRBPP-SYWZAZHRSA-N	396.534	2.338	30	40	GEEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1	214673710	YMQGQBDUEUCFBY-FOWTUZBSSA-N	388.445	2.147	30	40	GEEB	
C[C@]12OC3=C(C(=O)CCC3)[C@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@@H]2[N+](=O)[O-]	254349877	PCUWLUHNCMDTPV-CWLKWCNXSA-N	377.418	2.009	30	40	GEEB	
C=C(C)C(=O)C[C@H](O)COc1ccc(OC[C@H](O)CC(=O)C(=C)C)c(OC)c1	627276201	BTGVBZJKBXKLGP-JKSUJKDBSA-N	392.448	2.245	30	40	GEEB	
CCCCOc1cccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310539	URGOWWRKKVHSGO-WHROQEIASA-N	382.507	2.487	30	40	GEEB	
C=CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1	16227525	FTKXQNUVKJJPDN-UHFFFAOYSA-N	390.461	2.201	30	40	GEEB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225636475	DREXGHDAZDZRDN-HDMKZQKVSA-N	383.466	2.058	30	40	GEEB	
CCCCn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	96306643	TZVAHNHOTJEFFK-AWQFTUOYSA-N	392.822	2.462	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	245229220	QXEBKRBTKHHLFW-UPHCMFRUSA-N	382.507	2.343	30	40	GEEB	
N#Cc1cccc(NC(=O)N[C@H]2CO[C@@H]3[C@H](OCc4ccccc4)CO[C@H]23)c1	4260437	VUHMHXXLRUXPCV-MTQWCTHYSA-N	379.416	2.431	30	40	GEEB	biogenic,in-vitro
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102597486	HTKFZGAOUVPIBR-IBOXJLQUSA-N	382.328	2.101	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc(OC)cc2)cc1	102802103	LYHUJHQDDJGVNM-GHNGSUTGSA-N	383.400	2.118	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccccc1	5491454	XYGANJWUXLRIRW-NHFXJNLRSA-N	392.455	2.441	30	40	GEEB	
C[C@@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	47357328	ZKBQMCNMLMFSRF-IBGZPJMESA-N	380.360	2.312	30	40	GEEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	13583265	YFOAOCKUMBFALW-ZNMIVQPWSA-N	384.436	2.040	30	40	GEEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101300199	KZTNTBYIVKEAOJ-UICBKRPASA-N	381.523	2.010	30	40	GEEB	
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)c(C)c1	2622176	FFTYGVPFUZIDMI-UHFFFAOYSA-N	395.444	2.443	30	40	GEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21	101316644	CQEIESWPUKYCEI-SYWZAZHRSA-N	377.491	2.325	30	40	GEEB	
CN(C)CC(C)(C)CN(CCC#N)S(=O)(=O)c1cccc2nsnc12	2024069	NFJQBUZOCYLHDJ-UHFFFAOYSA-N	381.527	2.183	30	40	GEEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](CC(C)C)N[C@@]21C(=O)Nc2c(Cl)cccc21	5482889	WCFWXUIBSGNMKL-UJKGCTCZSA-N	387.867	2.293	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1	6855964	PQPAJUZFZPMBGD-UHFFFAOYSA-N	375.475	2.278	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32508327	WYKLZYKDFPRBPP-YKHTYXQRSA-N	396.534	2.338	30	40	GEEB	
CC(C)(C)OC(=O)N[C@@H](CCCCOS(C)(=O)=O)C(=O)OC(C)(C)C	38530102	FMTHTICAZFPPEY-LBPRGKRZSA-N	381.491	2.368	30	40	GEEB	
Cc1[nH]c(=O)nc(N/N=C/c2ccc(O)cc2)c1C(=O)Nc1ccc(O)cc1	5833280	NPPWZNMIBMBJEY-KEBDBYFISA-N	379.376	2.188	30	40	GEEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12364234	DAUKFMFYVDVXAL-APPDUMDISA-N	388.386	2.088	30	40	GEEB	
Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)cc2[nH]1	12823454	SENAABCKKSKLPL-UHFFFAOYSA-N	383.433	2.316	30	40	GEEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1O	409404417	LFFYOAJFAPZRLO-LBLXLQPISA-N	391.221	2.304	30	40	GEEB	
COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1	7385019	MAWWDTCJWRNZAN-SFHVURJKSA-N	396.447	2.113	30	40	GEEB	
C=CC(C)(C)[C@]12C[C@H]3C(=O)N/C(=C\c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	17106643	SPWSUFUPTSJWNG-NZRRSCNDSA-N	389.459	2.383	30	40	GEEB	in-vitro
O=C(O)C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N([C@H]2C=CCC2)C1=O	5344324	NVHLGFFLIMZFDT-HTZAMBMXSA-N	388.405	2.422	30	40	GEEB	
CC1=NNC(=O)[C@@H]1[C@@H](c1ccccc1I)C(C#N)C#N	100023289	LQGHVVYSMAHZNL-QWHCGFSZSA-N	378.173	2.160	30	40	GEEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	225014994	POLFJTVLSVDMGN-UHFFFAOYSA-N	392.389	2.440	30	40	GEEB	
Cn1c(Sc2ncc(-c3ccccc3)n2C2CC2)c(C#N)c(=O)n(C)c1=O	12547161	MKNFKUSMYOGHRM-UHFFFAOYSA-N	379.445	2.305	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	26457457	RSCZSFXRYVJBJQ-AWEZNQCLSA-N	399.278	2.408	30	40	GEEB	
N#Cc1ccccc1CSc1ccc(S(=O)(=O)N2CCOCC2)cn1	6589375	NRVVBGDJZGEUEZ-UHFFFAOYSA-N	375.475	2.266	30	40	GEEB	
C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)NC(=O)NC	5869277	OOWIXQMVOZTXLY-CYBMUJFWSA-N	389.481	2.288	30	40	GEEB	
C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	9013686	KHUFBDBKIUXFJM-UZLBHIALSA-N	398.419	2.151	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	16741165	SDNUEOONSXNEKS-JPHUNPSUSA-N	378.397	2.327	30	40	GEEB	
COc1ccc(C(=O)O/N=C(\N)Cn2nc(C)c(Br)c2C)cc1	36612045	VCUPXCVRYLBDFA-UHFFFAOYSA-N	381.230	2.400	30	40	GEEB	
C=CCOc1ccccc1-n1c(C)cn2c3c(=O)n(CC=C)c(=O)n(C)c3nc12	5252140	YBLODWXCFUWSTH-UHFFFAOYSA-N	391.431	2.198	30	40	GEEB	
Cc1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(Br)c1	19354985	NOUJPYBJJNOVJT-UHFFFAOYSA-N	375.226	2.441	30	40	GEEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(C2CCCC2)c1=N	100810888	MNJIAOMVPHBKCQ-UHFFFAOYSA-N	377.448	2.468	30	40	GEEB	
CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	19904598	UJXOODLVLGNYRA-IBGZPJMESA-N	388.464	2.092	30	40	GEEB	
Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1	103017689	YXYQCVDNVNVXEA-QGZVFWFLSA-N	375.428	2.480	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2ccccc2Cl)n2nnnc2N1	10232462	KZDOPUNMVUDDQP-CQSZACIVSA-N	385.767	2.244	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408537566	WHQHFCBJRUQORO-CYBMUJFWSA-N	395.371	2.083	30	40	GEEB	
N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCN(c2ccccc2)CC1	256045960	BXPHVCRZJKVQMN-UHFFFAOYSA-N	375.392	2.374	30	40	GEEB	
COCCOC(=O)Oc1cccc([C@@H]2C3=C(CCCC3=O)C(N)=C2[N+](=O)[O-])c1	5634269	XXUHCUGNYBRVRD-OAHLLOKOSA-N	388.376	2.442	30	40	GEEB	
C=CCN1C[C@H](C(=O)N[C@@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)CC1=O	12220975	PHPHOGVKLNGNIV-NVXWUHKLSA-N	397.523	2.241	30	40	GEEB	
COc1ccc(CCC(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)cc1	1888879167	CASQXXBAEZUJCW-OALUTQOASA-N	376.460	2.489	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)Nc2cnn(C[C@H]3COc4ccccc4O3)c2)cc1	206847952	ODHTXHWJGBUOOS-INIZCTEOSA-N	396.428	2.396	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3nc2C)cc1	32868710	HAONZKSAXXXUCY-UHFFFAOYSA-N	395.440	2.207	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@@H](C)C2)[C@H]1c1ccc(C)cc1	10339298	XRQSKBNZYJOLLE-SUMWQHHRSA-N	380.444	2.204	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1	100182041	OHALYXYAEXAWNI-DMFILGQBSA-N	382.460	2.478	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CC(=O)O)c(OC)c1	5408770	RRJPAVDOMKZEGF-SELCWUDQSA-N	397.383	2.210	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@@H]2c2cccc(OCC)c2)c1	95463192	IMWSBRSGTGFEOG-UXHICEINSA-N	398.484	2.283	30	40	GEEB	
CCc1nnc(/N=C(\O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)s1	49936924	YTQIYSYPLRBZQA-UHFFFAOYSA-N	376.442	2.397	30	40	GEEB	
C#CCn1/c(=N/C(=O)CCc2ccccc2)sc2cc(S(N)(=O)=O)ccc21	13286610	IDNIZFCMUSPWOM-VZCXRCSSSA-N	399.497	2.044	30	40	GEEB	
COc1ccc(N/N=C2/C[C@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1	4532177	RZMFFBIAAJKIDF-CHOFAJOMSA-N	379.372	2.075	30	40	GEEB	
N#Cc1c(N)n(-c2ccc(N)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	9380073	MJUUESWLIZGNQY-UHFFFAOYSA-N	390.319	2.426	30	40	GEEB	
CCOC(=O)Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	254762092	CCXQFFWLELTHMZ-WZBLMQSHSA-N	391.427	2.345	30	40	GEEB	
C#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409409498	VRHJOIRHAHBONN-KUDNYVPYSA-N	399.790	2.401	30	40	GEEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CC(F)(F)F)c2C)c1	25963903	CMAWVITVMWTEOG-UHFFFAOYSA-N	395.337	2.370	30	40	GEEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc(OC)c1OC	20085970	IHOGXEARRCLXDK-MRXNPFEDSA-N	385.424	2.357	30	40	GEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H]3Cc3ccccc3)CC2)o1	29713713	AJLKOXYDENAYOM-LJQANCHMSA-N	393.491	2.210	30	40	GEEB	
COc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1Cl	939956	PGBCPTUZQYFHIQ-UHFFFAOYSA-N	382.807	2.302	30	40	GEEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	8748871	VMHIUVBLPKFUMN-CMDGGOBGSA-N	399.447	2.244	30	40	GEEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)cc1	12883365	XIXKUNFMOBBVFI-HALGXTDHSA-N	397.383	2.280	30	40	GEEB	biogenic
C[C@H](CNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)n1cncn1	12132155	STXPVLNPAWJRJC-QGZVFWFLSA-N	397.442	2.250	30	40	GEEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccnc3ccccc23)n1	2733652	PUXKXYACLZXGSV-UFFVCSGVSA-N	393.432	2.441	30	40	GEEB	
COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5426961	IAVIITYUVRSLLI-MPOGACDISA-N	382.507	2.343	30	40	GEEB	
Cc1cc(CSc2ncccc2C(=O)NCCCc2n[nH]c(N)c2C#N)no1	12548084	DIYHLGKDUHRTHM-UHFFFAOYSA-N	397.464	2.210	30	40	GEEB	
COC(=O)C1CCN(S(=O)(=O)/N=C(\O)C2(c3ccccc3)CCC2)CC1	52766436	VPQWIFZBCLDDDY-UHFFFAOYSA-N	380.466	2.195	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)cn2)cc1	95949398	XSNUBUVJPGDQKH-UHFFFAOYSA-N	398.488	2.236	30	40	GEEB	
COC(=O)Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409356507	HKCBKPTZBSSUGN-UHFFFAOYSA-N	376.372	2.112	30	40	GEEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(C)(C)C#N)CC2)c1C	36392429	SIZVGHBIMXSPIO-UHFFFAOYSA-N	377.510	2.303	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)on3)nnc12	3442676	CZVURWMBCXZCGT-UHFFFAOYSA-N	396.432	2.257	30	40	GEEB	
Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2F)cc1S(C)(=O)=O	48459494	BZEGXQYLBKUNCS-UHFFFAOYSA-N	389.401	2.370	30	40	GEEB	
CC(C)c1nnc(/N=C(\O)CNC(=O)N2CCN(c3ccccn3)CC2)s1	49550009	WAQCVAWWLQQNTR-UHFFFAOYSA-N	389.485	2.176	30	40	GEEB	
CCOCCC/N=C(/NCc1ccc(OC)cc1)NCc1cccc(C(N)=O)c1	66243294	SYEBXGSPXCSLHH-UHFFFAOYSA-N	398.507	2.456	30	40	GEEB	
C[C@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H](C)O1	227003561	YIMHCRDZGBGFKN-ZOWXZIJZSA-N	389.502	2.317	30	40	GEEB	
CN1/C(=C\C(=O)CN2CCN(C(=O)[C@@H]3CCCO3)CC2)C(C)(C)c2ccccc21	32654948	YYCRPRWJXSWADQ-RLKVQFJASA-N	397.519	2.190	30	40	GEEB	
N=C(N/N=C\c1ccc([N+](=O)[O-])cc1)C(=N)N/N=C\c1ccc([N+](=O)[O-])cc1	104369742	LAIMSBXSEHDVCL-QJUDHZBZSA-N	382.340	2.005	30	40	GEEB	
Cc1ccc(/C(O)=N/S(=O)(=O)Cc2ccc(F)cc2)cc1S(C)(=O)=O	48573873	KCAPSKKGSJKEBY-UHFFFAOYSA-N	385.438	2.372	30	40	GEEB	
COC(=O)COc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20196405	NOYFOMQMNPWLJD-WSDLNYQXSA-N	388.420	2.388	30	40	GEEB	
O=S(=O)(N=C1NCN(CCc2ccccc2)CN1)c1ccc(Cl)cc1	19959295	HNKMGNMXDPBFMJ-UHFFFAOYSA-N	378.885	2.037	30	40	GEEB	
COc1ccc(/C=N/OCC(=O)OCc2cc(=O)n3c(C)cccc3n2)cc1	7160270	NVWTVVDSEQXYRN-SRZZPIQSSA-N	381.388	2.105	30	40	GEEB	
Cc1ccccc1C(=S)N/N=C1/C(=O)N(CN2CCOCC2)c2ccccc21	100801921	SYUOXFQUZBCTSG-ZBJSNUHESA-N	394.500	2.301	30	40	GEEB	
N#Cc1ccc(OCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1	23561184	XJOAQRXBBKKESA-HXUWFJFHSA-N	383.423	2.266	30	40	GEEB	
C=CCN1C(=O)N=C(O)/C(=C2\C[C@@H](c3ccc(OCC)cc3)N(C(C)=O)N2)C1=O	9331493	CACPQXOQLOPYIF-SCDSTIRESA-N	398.419	2.242	30	40	GEEB	
C#CCn1/c(=N\C(=O)Cc2cccs2)sc2cc(S(C)(=O)=O)ccc21	100986680	PFVYLTLTKFEDAH-ISLYRVAYSA-N	390.511	2.471	30	40	GEEB	
C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)C[C@@](C)(CC)OC3	2346647	IZACSYCOJOLKQT-QGZVFWFLSA-N	379.507	2.463	30	40	GEEB	
N#Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	3408623	HACVLFCEFYRWLT-UHFFFAOYSA-N	385.445	2.360	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	3423013	JOCHKKMTTRMWOE-UHFFFAOYSA-N	391.474	2.144	30	40	GEEB	
NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1	13116467	CIQWHNGPEZUBJV-XOMICKMZSA-N	383.429	2.422	30	40	GEEB	
COc1cc(/C=N/O[C@@H]2CCN(C3CCOCC3)C2=O)ccc1OC(F)F	78990501	VZOBWKIUHLJTOF-UGVMZYNRSA-N	384.379	2.427	30	40	GEEB	
N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1	408595478	QLAALEDGSIIBSW-RQZCQDPDSA-N	377.356	2.115	30	40	GEEB	
CCOc1cc(/C=N\n2nnnc2N)cc([N+](=O)[O-])c1OCc1ccccc1	33674060	NBWUZGCARBFICL-GRSHGNNSSA-N	383.368	2.023	30	40	GEEB	
C=CCn1c(SCC(=O)NCCc2cccs2)nc2ncccc2c1=O	32885504	RAWUYBBQZKSHIB-UHFFFAOYSA-N	386.502	2.490	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)s1	223274505	XLKLHLVEVISJEE-UHFFFAOYSA-N	384.508	2.221	30	40	GEEB	
COc1cc(/C=C2/NC(=S)N(C)C2=O)cc(Br)c1OCC#N	2178027	LGGWUMZMXBPHTD-UXBLZVDNSA-N	382.239	2.047	30	40	GEEB	
O=c1ccnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1	4160158	KMIFWJGGCICYOL-PJQLUOCWSA-N	388.019	2.447	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(F)c1	13692990	OYCYVPLBPHIORI-QGZVFWFLSA-N	386.427	2.306	30	40	GEEB	
Cc1c(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccccc2)cccc1[N+](=O)[O-]	18137261	NXZSJWDQLRWLTO-HMMYKYKNSA-N	382.405	2.161	30	40	GEEB	
CC1(C)NC(=O)N(CCCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1=O	32900399	AQEBTJJZGNMYKZ-UHFFFAOYSA-N	395.381	2.284	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)NCCn2nc(-c3cnccn3)cc2C2CC2)cc1	238877423	OKGKHCHALWWHPK-UHFFFAOYSA-N	394.460	2.068	30	40	GEEB	
COc1cccc(C(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)c1OC	245170795	XGSRCCIXJZRMEI-HDJSIYSDSA-N	382.420	2.485	30	40	GEEB	
N#Cc1ccc(C(=O)N2CC[C@@H](COc3ccc4nnc(C5CC5)n4n3)C2)cc1	1888913326	OPQXRPFPDMWUII-OAHLLOKOSA-N	388.431	2.414	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13554559	NHSXBBKITZPMQS-PFANNTFUSA-N	384.498	2.121	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	32504792	BDFPNIQRLMQGEU-MAYDYTAKSA-N	382.507	2.487	30	40	GEEB	
COc1ccc(OC)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1	39570195	VEDPROOIFVKUGL-NRFANRHFSA-N	393.399	2.225	30	40	GEEB	
CCOC(=O)C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	104193540	CNPNVSDSDCJEOU-GEXASXOISA-N	376.473	2.009	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2C)n(C)c1=O	8706293	NGUHFVBHUHFRGQ-HNNXBMFYSA-N	392.463	2.348	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2OCCO)cc1	3137198	PIAOOFXGNRYVIL-QGZVFWFLSA-N	383.429	2.348	30	40	GEEB	
CC(C)(C)n1cc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1	113949125	XIAHGOOSAJEAPV-UHFFFAOYSA-N	387.509	2.016	30	40	GEEB	
CN(Cc1ccsc1)C(=O)CO/N=C(/N)c1ccc(N2CCCCC2)nc1	48333935	WZDBRWROYHOJSF-UHFFFAOYSA-N	387.509	2.429	30	40	GEEB	
C[C@@H](CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)NC(=O)c1ccccc1	12995751	ZPEHHKKDMPMRNV-SFHVURJKSA-N	390.487	2.411	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408537148	URVOVNWWLGNGHC-DUPGQFARSA-N	383.404	2.059	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)s1	16008323	GSGDONHYZJZXHO-UHFFFAOYSA-N	398.535	2.384	30	40	GEEB	
C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc(CC)cc2c1=O	3396054	CFFUSTIDLKCHQR-UHFFFAOYSA-N	377.491	2.448	30	40	GEEB	
N#Cc1c(SCC(=O)c2ccc3c(c2)OCO3)sc2c(=O)[nH]c(O)nc12	4987690	XWAOVQVEXQVPGI-UHFFFAOYSA-N	387.398	2.266	30	40	GEEB	
C/C(=N\OCC(=O)OCC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	7631835	BCIAUXJBTGVYCN-CIAFOILYSA-N	399.355	2.311	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@]12C(=O)N(CC)c1ccccc12	10326191	NAVKLFCZAQVZIC-IPQOISQHSA-N	396.443	2.308	30	40	GEEB	
CS(=O)(=O)c1ccccc1NC(=O)NCCNc1cccc(F)c1C#N	47825482	QBSSPWMVGBDEGC-UHFFFAOYSA-N	376.413	2.334	30	40	GEEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1	102734419	WLWNMXDCCXQOAE-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
CCc1nnc2ccc(N3C[C@@H]4CN(c5ncc(C#N)cc5Cl)C[C@@H]4C3)nn12	1888901232	BXVAMLZHDWLJBT-OKILXGFUSA-N	394.870	2.179	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12C(=O)N(CC)c1ccccc12	10326195	NAVKLFCZAQVZIC-AMXDTQDGSA-N	396.443	2.308	30	40	GEEB	
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N[C@](C)(C#N)C1CC1	7017926	XUZHSJDBSPYFJE-GOSISDBHSA-N	378.860	2.027	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639175	OLMIBHLPMFQEEP-AAGTZJIKSA-N	376.862	2.491	30	40	GEEB	
C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	47347475	NXDTUXGXPQPYJO-LJQANCHMSA-N	380.360	2.312	30	40	GEEB	
C=CCN1C(=O)C(=O)N(Cc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)C1=O	8428131	UQARDGYQOMOGDZ-UHFFFAOYSA-N	393.399	2.424	30	40	GEEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccn1	13720330	GOBVASBDGCCTAW-SFHVURJKSA-N	399.422	2.369	30	40	GEEB	
CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(OC)cc2OC)[C@H]1SC	62716319	DBHQRZIBTDBETJ-GOSISDBHSA-N	379.434	2.209	30	40	GEEB	
CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1SC	62716330	DNCCIBQQCDLAOR-SFHVURJKSA-N	379.434	2.209	30	40	GEEB	
Cc1cc(NC(=O)[C@@H](C)SC/C(O)=N/c2nc(C(F)(F)F)n[nH]2)no1	36744344	XRNRDNKMOYQQKS-ZCFIWIBFSA-N	378.336	2.468	30	40	GEEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc([N+](=O)[O-])c1	139962323	JHOJRODNXUZXJL-UHFFFAOYSA-N	388.405	2.066	30	40	GEEB	
Cc1ccc2nc3n(c2c1)[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)COC3	96112436	XNOSQUDFTKHJML-HNNXBMFYSA-N	382.445	2.266	30	40	GEEB	biogenic,in-vitro
CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	951782	LNYWXYWOUIXPIM-INIZCTEOSA-N	380.448	2.474	30	40	GEEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(C)c1ccccc12	4995518	NJMKGGZSPDALAL-QFIPXVFZSA-N	396.443	2.452	30	40	GEEB	
C=CCn1c(SCCN2CCOCC2)nnc1-c1ccc([N+](=O)[O-])cc1	15497256	QHPDXBRLYJDSCS-UHFFFAOYSA-N	375.454	2.464	30	40	GEEB	
COC(=O)C(=O)/C(=C/NC(=S)NC1CCCCC1)C(=O)c1ccc(F)cc1	104303602	ILANATNPQSJDMJ-RVDMUPIBSA-N	392.452	2.431	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	409085945	UARTTXCURCXKDH-SFIVAULESA-N	394.427	2.016	30	40	GEEB	
CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(OC)cc2OC)[C@@H]1SC	62716320	DBHQRZIBTDBETJ-SFHVURJKSA-N	379.434	2.209	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1	86053399	XYHGSTQIUGVWLN-WTIYMYMHSA-N	382.507	2.487	30	40	GEEB	
COC[C@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)CCO1	600811286	VMPQBIBVFNXCMQ-FQEVSTJZSA-N	375.444	2.178	30	40	GEEB	
O=C1/C(=C/c2cccc(F)c2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	20533408	PSZPRCBYKYJZJZ-MOSHPQCFSA-N	398.434	2.257	30	40	GEEB	
Cc1c(/N=C2\C(=O)N(CC(=O)O)c3ccccc32)c(=O)n(-c2ccccc2)n1C	2283282	INSIDNHFTIQBOK-QOCHGBHMSA-N	390.399	2.036	30	40	GEEB	
Cc1nc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc2n1-c1ccccc1	12573703	JDGKBJKMDCQICU-UHFFFAOYSA-N	386.415	2.347	30	40	GEEB	
Cc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)c1CC#N	13611808	HNIUJBLGPJBILU-UHFFFAOYSA-N	377.370	2.490	30	40	GEEB	
COc1ccc2nc(NCCNC(=S)NC[C@@H]3CCCO3)c(C#N)cc2c1	35312333	BXMSIRYXQGFGJC-INIZCTEOSA-N	385.493	2.170	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccccc2)cc1	36393621	XMXVKYJVMSPJRT-UHFFFAOYSA-N	394.456	2.095	30	40	GEEB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1/C(N)=N/OCc1ccc(C(N)=O)cc1	40158254	AMIQANFYTSGQKO-OAHLLOKOSA-N	376.457	2.364	30	40	GEEB	
CC(=O)/N=C1\NC(=O)/C(=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)S1	59639154	XAAJWWQCBBGFKG-CHHVJCJISA-N	391.412	2.480	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1	225479436	IPWUWFGQFBFVCH-GOSISDBHSA-N	388.431	2.277	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	408537464	VPVKKENVAXRWEU-INIZCTEOSA-N	379.372	2.383	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)C(=O)NC1=S	408901249	COICQCPOTSBAQJ-GHRIWEEISA-N	380.473	2.356	30	40	GEEB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCc1ccc(C#N)cc1	409379432	XKNQRKYVRWBNBT-MRXNPFEDSA-N	375.388	2.322	30	40	GEEB	
N#Cc1cccnc1N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1	1775972176	CECFMETVUYDVHM-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3ccc(-c4ccncc4)nn3)CC1)CCOC2	1775974428	GORQUBNHLARUJP-UHFFFAOYSA-N	399.458	2.205	30	40	GEEB	
C#CCOc1ccccc1[C@@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4	12506963	BDMADDLUNFKFAM-LJQANCHMSA-N	389.415	2.306	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCNC(C)=O)cc1	102800476	LJHDYAKLVYEFRO-LFVOPCPISA-N	394.427	2.253	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508208	MXMNCLUTFNEMII-VOWHKPTMSA-N	396.490	2.207	30	40	GEEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1F	225589962	LXSVSLDRWDXGTJ-UHFFFAOYSA-N	375.425	2.292	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5324848	LIYAUHWLYPEMEU-FFMDHLEHSA-N	396.490	2.063	30	40	GEEB	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=O)N3	100242226	VQQKMYWIKXMBRK-LNMJFAINSA-N	377.360	2.226	30	40	GEEB	
COc1ccccc1-n1cnnc1SCc1cc(O)n2ncc(C#N)c2n1	32931604	OTBPJBUCEGKFHH-UHFFFAOYSA-N	379.405	2.188	30	40	GEEB	
C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@H]1C[C@@H]2CC[C@@H]1C2	102831334	CXUGMFGLTXNNSA-GARXJVFOSA-N	375.494	2.265	30	40	GEEB	
CN(CC(=O)N1CCC[C@H]2CCCC[C@@H]21)S(=O)(=O)c1ccc(C#N)cc1	25530115	MKICSNVQSGFYQH-AEFFLSMTSA-N	375.494	2.360	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CC)cc1	10652405	VVKLBNJCDXQZJU-UHFFFAOYSA-N	382.445	2.220	30	40	GEEB	
Cc1ccc(/C(O)=N/S(=O)(=O)c2cc(Br)ccc2C)c(=O)[nH]1	62674301	QKSQDZUUTOVLND-UHFFFAOYSA-N	385.239	2.448	30	40	GEEB	
CCn1c(SCCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	8778796	MUVRBLVOYRNZRV-UHFFFAOYSA-N	380.495	2.083	30	40	GEEB	
COc1ccc(C/C(N)=N/OC(=O)c2cc3c(c(OC)c2OC)OCO3)cc1	85408770	QTYRPTDZWCFZSW-UHFFFAOYSA-N	388.376	2.113	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)OC23C(=O)c2ccccc2C3=O)cc1OC	66088209	IVAWBBUPGYPBJK-UHFFFAOYSA-N	394.335	2.073	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@]2(C#N)C(=O)O)cc1	242701691	WKJWCXOPDUGGNZ-SCTDSRPQSA-N	385.397	2.258	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@@H]4O[C@@H]4C(=O)[C@@]3(C)[C@H]1C2	1772591911	UHRCUSBDMVNETF-ZRMLBXGWSA-N	376.449	2.279	30	40	GEEB	
CCOC(=O)c1cnn(-c2nc(C)cc(C)n2)c1NC=C1C(=O)CCCC1=O	14608440	UJUGSXQHKLCSGJ-UHFFFAOYSA-N	383.408	2.074	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1	5516301	XYHGSTQIUGVWLN-UICBKRPASA-N	382.507	2.487	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)c1	32628642	SXTGGZGHFMFGRN-UHFFFAOYSA-N	385.445	2.360	30	40	GEEB	
Cc1ccc(NC(=O)C[C@H]2C(=O)N3CCNC3=C2C(=O)c2ccccc2)cc1	102398105	KRGKUSGRTISTKY-QGZVFWFLSA-N	375.428	2.480	30	40	GEEB	
C=CCn1c(S[C@@H](C(C)=O)C(=O)N(C)C)nc2sc(CC)cc2c1=O	3267898	TVTWILOATNTJQO-ZDUSSCGKSA-N	379.507	2.344	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)C(=O)NC1=S	2251509	NEBBYAXOOGYDDZ-GXDHUFHOSA-N	382.397	2.458	30	40	GEEB	
C=CCNC(=O)[C@@H](C)OC(=O)[C@@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C	16794215	HFBWXTZILVEUFA-DSOXVULWSA-N	388.464	2.083	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1	217669388	DPBCCTBFILTIQJ-QGZVFWFLSA-N	379.445	2.452	30	40	GEEB	
C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3353951	GNLXBQGSTLEIGJ-OAQYLSRUSA-N	376.416	2.440	30	40	GEEB	
CC(C)c1ccc2nc(SCC(=O)Nc3c[nH]c(=O)[nH]c3=O)c(C#N)cc2c1	35289744	OGCYMRJIHXJBSJ-UHFFFAOYSA-N	395.444	2.337	30	40	GEEB	
C=CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(C)C)cc1)C1=C(COC1=O)N2	4496010	CJGIGKJLYRTMAN-HNNXBMFYSA-N	379.416	2.214	30	40	GEEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3341531	GAASLSFFRBUYHO-HXUWFJFHSA-N	380.379	2.493	30	40	GEEB	
CCN(CC)C(=O)CN1C(=O)/C(=N/OC(=O)c2ccccc2)c2ccccc21	30836406	UGSYZZDXBDSZLU-ZBJSNUHESA-N	379.416	2.463	30	40	GEEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@@]2(C#N)C(=O)OC(C)C	100644200	KCHZVYZMEQRWBB-KBCRCOCESA-N	399.399	2.117	30	40	GEEB	
N#Cc1ccccc1N1CCCN(CC(=O)NC(=O)NC2CCCCC2)CC1	52801015	URDMWAMGTMOTPH-UHFFFAOYSA-N	383.496	2.229	30	40	GEEB	
COC(=O)[C@H](NS(=O)(=O)c1cc(C#N)ccc1C)c1cc(C)c(O)c(C)c1	96008949	TVIYGOHHBBSOTG-QGZVFWFLSA-N	388.445	2.382	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C\NCCc1nnc(-c2ccccc2O)o1	1547200845	KTCMOEDHJLSUBJ-SDNWHVSQSA-N	377.356	2.260	30	40	GEEB	
COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N)[nH]c(=O)c32)cc1	17080562	VFQYESIBNBKGQU-CQSZACIVSA-N	394.431	2.339	30	40	GEEB	
N#Cc1cccnc1OC1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	96119308	SACOLJCCCSJTRW-UHFFFAOYSA-N	379.388	2.464	30	40	GEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccncc2)C(=O)C(=O)N1CCCN(C)C	102861474	YVFVYVNLPQWBQF-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1	58186353	FTGYFWSZGJNSIC-MRXNPFEDSA-N	375.494	2.408	30	40	GEEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291628	ICOIHVWVSKCDAM-INIZCTEOSA-N	395.459	2.293	30	40	GEEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCOCC2)C1=O	408535815	WVGSRPYPGWUMDR-VBKFSLOCSA-N	388.445	2.147	30	40	GEEB	
COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OC	97940149	OCWJHEUERZHSTN-ZZXKWVIFSA-N	384.182	2.087	30	40	GEEB	
COc1ccccc1-n1nnnc1SC[C@H](O)COc1ccc(C#N)cc1	14777853	JBLFEHUXZMHEDS-CQSZACIVSA-N	383.433	2.075	30	40	GEEB	
N#CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	5870677	XJWVFYAEFAGZCO-UHFFFAOYSA-N	376.356	2.173	30	40	GEEB	
Cc1cc(C)nc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)n1	1889090970	HSLTVHAYGNIGTJ-UHFFFAOYSA-N	385.556	2.108	30	40	GEEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101300190	KZTNTBYIVKEAOJ-YTRIFDNDSA-N	381.523	2.010	30	40	GEEB	
CO/N=[N+](/[O-])CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1	97965450	CNVDVSOOVXERKB-FMQUCBEESA-N	382.373	2.089	30	40	GEEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)CCC(=O)O)C2)C3)c1	5397262	KWZJWPAWLAHDPJ-DOTOQJQBSA-N	391.427	2.197	30	40	GEEB	biogenic,in-vitro
C=CCNc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)cc2)s1	5785750	PJHMJTLOXZXIRI-UHFFFAOYSA-N	381.458	2.122	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)Cc2ccc(F)cc2)CC1	244986146	JHUPHRAFWIXKOK-WKILWMFISA-N	390.440	2.297	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2)Nc2nnnn21	1438441	NWHPULHYOVFBMK-INIZCTEOSA-N	391.387	2.116	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCc1nc2ccccc2[nH]1	11759032	ZLSTZFHMFIXBRZ-UHFFFAOYSA-N	377.448	2.421	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccc(C)cc2)n2nnnc2N1	10232392	SOCZTIMHHYDCNL-HNNXBMFYSA-N	381.417	2.368	30	40	GEEB	
N#Cc1ccc(COC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1	6850762	CKKBUEBYRSWRLZ-KRWDZBQOSA-N	395.440	2.215	30	40	GEEB	
N#Cc1cccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)c1	67336791	OLMSRVZUFLDJMZ-UHFFFAOYSA-N	393.378	2.253	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c([N+](=O)[O-])cc1OC	408724888	MQXVTGQIFHHOPT-POYXCLTMSA-N	385.376	2.143	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32508395	JWQWPWIWYRCKMJ-QJGXAYKQSA-N	382.507	2.343	30	40	GEEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1	2459054	YFZMPCHHKOSXMU-KRWDZBQOSA-N	381.384	2.044	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)s2)CC1	8412475	LOXNEPHEEXVWGS-UHFFFAOYSA-N	395.893	2.420	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@]2(C)CCCC[C@H]2C(=O)OC)c1	95993425	MMDKSDDZLNXUPL-LPHOPBHVSA-N	394.493	2.003	30	40	GEEB	
COc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1OC	36772798	AZCOZHPWSNFFFS-NRFANRHFSA-N	393.399	2.225	30	40	GEEB	
CC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1	58224335	VNBZDMZZVOOWAH-QGZVFWFLSA-N	375.494	2.217	30	40	GEEB	
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	6590686	JARZSSNQEMJTMV-NRFANRHFSA-N	392.415	2.059	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)cn23)n(C)c1=O	8626327	FGSBZHAGCOZKAS-UHFFFAOYSA-N	379.420	2.032	30	40	GEEB	
C=C(C)CN1CCN(C(=O)c2cc3cc([N+](=O)[O-])cc(OC)c3oc2=O)CC1	54178073	HXPCRNXEVXIHMA-UHFFFAOYSA-N	387.392	2.044	30	40	GEEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)cc1F	220083456	BTRYHVXOHPJTRJ-UHFFFAOYSA-N	379.388	2.436	30	40	GEEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\C3CCCC3)NC2=O)c([N+](=O)[O-])c1	6077755	QIHFYHYZCZXBOH-AWEZNQCLSA-N	392.437	2.462	30	40	GEEB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1ccccc1)C1=C(CCCC1=O)N2	13637493	ZMZWOJKLKZGXMV-INIZCTEOSA-N	377.448	2.460	30	40	GEEB	
CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N\C)N(C)C2=O)sc(C)c1C	100766228	AQMWZJMIANAXFM-PXSDHIKXSA-N	383.495	2.430	30	40	GEEB	
C[C@@H](Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O	409404975	FNFZKQZHPOOCGB-OWWRBYITSA-N	388.807	2.333	30	40	GEEB	
Cn1c(=O)[nH]cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1=O	84297523	KADSVPIJPIVSKN-MDZDMXLPSA-N	399.410	2.217	30	40	GEEB	
CC(=O)Nc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408739866	GILZUOBFZDECRX-MBTVCVBTSA-N	380.429	2.411	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	16741195	WZKHNUJEAGAYLU-ZMCZCCMCSA-N	382.507	2.261	30	40	GEEB	
C=CCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(Br)cc2)c1=O	16972294	HFYNMPHRFCGYLT-VMPITWQZSA-N	377.194	2.087	30	40	GEEB	
COC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC	20233531	SHJNLAACAHQMEG-WOJGMQOQSA-N	378.406	2.461	30	40	GEEB	
C=CCn1cnn(CN2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1=S	26639960	FOZDFAXWENJGMS-UHFFFAOYSA-N	393.538	2.261	30	40	GEEB	
O=C(NC(=S)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1CCCC1	35461967	OHYVRYPUVZCLAD-UHFFFAOYSA-N	394.522	2.160	30	40	GEEB	
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@@H]1COCCN(C2COC2)C1	257317119	VIMIIFXCBKWUOV-AWEZNQCLSA-N	385.493	2.352	30	40	GEEB	
N#Cc1ncccc1N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1	1775974602	XHEVUDJRAJIOJV-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@@H](C(=O)c3ccccc3)[C@@]12C#N	105106701	BFPCQEWUBCLBIQ-NZSAHSFTSA-N	392.419	2.368	30	40	GEEB	
CC(=O)NC1(/C(N)=N/OCC(=O)N[C@@H]2CCCc3ccccc32)CCCCC1	48229735	RYBVYORCOCOQQM-GOSISDBHSA-N	386.496	2.308	30	40	GEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1O[C@@H](C)C(=O)O	409362982	UJBOZJJIGAJVDQ-LBPRGKRZSA-N	397.387	2.235	30	40	GEEB	
N#Cc1cccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1	13684811	UIQKJIQSWYGMKZ-HNNXBMFYSA-N	384.461	2.245	30	40	GEEB	
COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N	7247758	BXJNWNHWKMALMO-UHFFFAOYSA-N	393.852	2.479	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	218152754	CONRJKJBMFCFFL-BJLQDIEVSA-N	399.424	2.428	30	40	GEEB	
COc1ccc(CNC(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cc1	1889175240	MZRNYYWSCIDQMD-MJGOQNOKSA-N	377.448	2.382	30	40	GEEB	
N#Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1	7956726	YFVUPGIWCXBPLP-UHFFFAOYSA-N	384.461	2.393	30	40	GEEB	
CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC#N	2659441	HQLFDPICVZDVFY-GFCCVEGCSA-N	397.305	2.460	30	40	GEEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5342182	CQUAAHWMEOWMQJ-WTIYMYMHSA-N	380.491	2.147	30	40	GEEB	
COC(=O)CN1C(C(=O)c2ccccc2)=C(OC)c2ccccc2S1(=O)=O	6759683	VHFYGWZIZRMNHN-UHFFFAOYSA-N	387.413	2.062	30	40	GEEB	
N#Cc1ccc(/C=C/C(=O)c2cccc(S(=O)(=O)NCCC(=O)O)c2)cc1	12798041	KZBQMGFPWBBAHV-CMDGGOBGSA-N	384.413	2.207	30	40	GEEB	
N#Cc1ccc(N2CC[C@@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)cn1	1888881762	LEEPUFXKJMHEEC-LLVKDONJSA-N	389.341	2.315	30	40	GEEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)C[C@@H]4COc5ccccc5O4)C[C@H]3C2)nc1	1888890102	RFDKJKKPXFHMSU-FGTMMUONSA-N	390.443	2.078	30	40	GEEB	
CN(C1=NS(=O)(=O)c2ccccc21)[C@H]1CCN(Cc2ccc(C#N)cc2)C1	1888922020	GODUOPPOZRTPEH-KRWDZBQOSA-N	380.473	2.213	30	40	GEEB	
N#CC1(NC(=O)CNc2ccccc2C(=O)N2CCC[C@@H](O)C2)CCCCCC1	59803030	YDRHZFNPDNZYCF-QGZVFWFLSA-N	398.507	2.428	30	40	GEEB	
COc1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1OC	5175441	IRLIPGMOOMHXTK-FYJGNVAPSA-N	398.444	2.402	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1	7987197	YIVUEIMYGACXRE-UHFFFAOYSA-N	399.472	2.382	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1	408722185	QUXLNELOFCREDB-BEFAXECRSA-N	376.478	2.467	30	40	GEEB	
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	6954651	UBNUKILQIONXIQ-ZROIWOOFSA-N	376.390	2.197	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)n1	102743556	DKMLIMBDZXKGEY-LFVOPCPISA-N	394.475	2.467	30	40	GEEB	
Cc1c(C(=O)N(C)C)sc(NC(=O)c2nn(C)cc2Br)c1C#N	2780658	IAWLRYWOBWWFLN-UHFFFAOYSA-N	396.270	2.378	30	40	GEEB	
C=CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1C1CC1	23222797	KTTHHDDTRSYKLP-CQSZACIVSA-N	386.477	2.390	30	40	GEEB	
N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)Cn2cccnc2=O)cc1	58245298	RXSBZUGIXFSJEF-UHFFFAOYSA-N	376.391	2.483	30	40	GEEB	
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1	12734535	GEKXSJRSYJDLPE-SNVBAGLBSA-N	393.328	2.214	30	40	GEEB	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C	8706154	HEATXXTYBZFRFF-OAHLLOKOSA-N	392.463	2.196	30	40	GEEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	225040241	ISQVTBIMXSTFHT-UHFFFAOYSA-N	392.389	2.440	30	40	GEEB	
CNc1ccccc1C(=O)/N=C(\NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1	7499237	XNBXWCOLGINAOV-UHFFFAOYSA-N	392.467	2.299	30	40	GEEB	
Cc1cc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)no1	18169641	NGENINLSYMKBBZ-LBPRGKRZSA-N	394.416	2.005	30	40	GEEB	
COc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1	18260350	FRMGRJFRKHXYSB-UHFFFAOYSA-N	394.431	2.322	30	40	GEEB	
COc1cccc(CNC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)c1	49006187	KILZLBARMIRWSW-UHFFFAOYSA-N	392.390	2.246	30	40	GEEB	
N#CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409350881	WCGIPIOULHCDQW-UHFFFAOYSA-N	399.750	2.448	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1	101309001	XYHGSTQIUGVWLN-NHYXNVPJSA-N	382.507	2.487	30	40	GEEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(F)cc1	11692245	KUDNLZTXPHREET-LGWXCPLXSA-N	376.391	2.437	30	40	GEEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC	409101534	YBOMXRKMGXXUCN-HGLKBHAMSA-N	375.402	2.305	30	40	GEEB	
C[C@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)C(=O)O	409342510	GRYOLTPVVZYJBR-JTQLQIEISA-N	387.779	2.490	30	40	GEEB	
C[C@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)C(=O)O	409406965	RVHSPDSQNCBQAL-UKXMPADASA-N	388.807	2.333	30	40	GEEB	
CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1	96119307	NXQAITSDRKFGEZ-UHFFFAOYSA-N	385.445	2.388	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cc(C)ccc2OC)n(C)c1=O	5252027	VSISGGWMVIQRHM-UHFFFAOYSA-N	395.463	2.332	30	40	GEEB	
O=C(O)CCNS(=O)(=O)c1cccc(C(=O)/C=C/c2ccccc2F)c1	13060194	ZYORAZGXSCGNCL-CMDGGOBGSA-N	377.393	2.475	30	40	GEEB	
C=C(C)CN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	57682256	RRBADZHWVKABMG-UHFFFAOYSA-N	386.901	2.399	30	40	GEEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OCC	408917459	UXPJXVPJUJCCLX-YRNVUSSQSA-N	378.837	2.007	30	40	GEEB	
Cc1ccc(S(=O)(=O)O[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	34434989	YLPLVVAXXZWTIR-MRXNPFEDSA-N	395.502	2.472	30	40	GEEB	in-vitro
Cc1ccc(C(=O)C[C@@H]2S/C(=N/N=C3\CSC(=O)N3)NC2=O)c(C)c1	15057029	XZCXRFSHTOTHEY-LBPRGKRZSA-N	376.463	2.234	30	40	GEEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cnccn2)n(Cc2ccco2)c1C	20030926	CEKFHQQAFQCXKX-UHFFFAOYSA-N	379.376	2.203	30	40	GEEB	
COc1ccc([C@H]2NC3=C(CCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@]23C#N)cc1	4325898	NZFBQAOSXCDGTK-YZGWKJHDSA-N	393.447	2.115	30	40	GEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccccc12	2181940	ZHGVJFZMFPLLRQ-OAQYLSRUSA-N	398.415	2.032	30	40	GEEB	
C[C@@H](C(=O)NCc1ccccc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1	29243718	QBNQHQBYNNWOJI-HNNXBMFYSA-N	379.464	2.251	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1	3458888	BPZFVWBGCYMIGG-UHFFFAOYSA-N	393.490	2.390	30	40	GEEB	
CN(C1CCCCC1)S(=O)(=O)N1CCN(c2cccc(F)c2C#N)CC1	30359176	RZYHYAKCHJKZOP-UHFFFAOYSA-N	380.489	2.329	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(C)c(C)n23)n(C)c1=O	4386379	VFAKIDJKXNZZHT-UHFFFAOYSA-N	393.447	2.340	30	40	GEEB	
C=CCn1c(C)cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c1C	6544495	AYMRFBFXZDSYDN-UHFFFAOYSA-N	379.416	2.427	30	40	GEEB	
Cc1csc([C@@H](C#N)C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)n1	23106316	TXLFVCGHVFDLMX-LBPRGKRZSA-N	396.519	2.065	30	40	GEEB	
Cc1nc(/C(O)=N/S(=O)(=O)C2CN(C(=O)OCc3ccccc3)C2)cs1	78975950	RQXQTRWGOMYURJ-UHFFFAOYSA-N	395.462	2.107	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	32508355	TVAFKLMOPNJJAL-YUNHNCGZSA-N	396.534	2.338	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)CC	252514076	BCMABNRTRYZTES-GZBFAFLISA-N	386.267	2.423	30	40	GEEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccco1	12562273	ZPEJZZNGTZLNNS-SFQUDFHCSA-N	394.409	2.045	30	40	GEEB	
O=C([C@@H]1[C@H](c2ccccc2F)NC(=S)N[C@]1(O)C(F)(F)F)C(F)(F)F	108342061	ZPKMSZMUJLHVSB-DKCNOQQISA-N	390.280	2.343	30	40	GEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cccc(OC)c4OC)c(=O)[nH]c3c2c1	13549688	WORPHWFFJBVXRA-UFFVCSGVSA-N	394.387	2.079	30	40	GEEB	
C#CCOc1cccc2c1CN([C@@H]1CCC(=O)N(C(=O)OC(C)(C)C)C1=O)C2=O	2362803322	YLLHDVNIAQGUBY-OAHLLOKOSA-N	398.415	2.107	30	40	GEEB	
N#Cc1cccc(N2C[C@@]3(CCN(S(=O)(=O)c4cccs4)C3)CC2=O)c1	96238905	QCVDCHACVMWESB-SFHVURJKSA-N	387.486	2.437	30	40	GEEB	
N#Cc1ccc(CCC(=O)N[C@H](CN2C(=O)COC2=O)c2ccccc2)cc1	225636146	IUALZFBALMLVBQ-GOSISDBHSA-N	377.400	2.327	30	40	GEEB	
Cc1ccc(C(=O)N[C@@]2(C#N)CCSC2)cc1S(=O)(=O)N1CCCCC1	84189985	XYIWHTBQCVGVLV-GOSISDBHSA-N	393.534	2.299	30	40	GEEB	
C#CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(C)c1	12593961	AKZUBBWLZZUDLA-FQEVSTJZSA-N	395.484	2.115	30	40	GEEB	
N#Cc1ccc(OCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1	5262131	NINHFCQAFOXJOL-KRWDZBQOSA-N	376.478	2.285	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c1	408722445	UHNOBINRXZWHQU-BEFAXECRSA-N	376.478	2.467	30	40	GEEB	
CCOC(=O)[C@H](C)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409401033	AAJRGFRUCIVILZ-TZUPDSNESA-N	382.416	2.158	30	40	GEEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309231	YNOIDDSADRBWTJ-NHYXNVPJSA-N	382.507	2.343	30	40	GEEB	
C=C(Cl)COC(=O)c1sccc1S(=O)(=O)N1CCC(CO)CC1	63542183	BUTIUBVIOIVCMO-UHFFFAOYSA-N	379.887	2.050	30	40	GEEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC(C)=O	409401169	ALDIRSLIJQUZTH-KUDNYVPYSA-N	388.807	2.415	30	40	GEEB	
CN(C)CC(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1	19581798	CVJVIMNXWMEHBR-UHFFFAOYSA-N	382.508	2.050	30	40	GEEB	
C=CCn1c(SCC(=O)NC(=O)OCC)nc2sc3c(c2c1=O)CCC3	5212687	FDCFYDBGVQOHBX-UHFFFAOYSA-N	393.490	2.498	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O	5289377	YBXUGUFMDTXVKC-KDOFPFPSSA-N	375.450	2.087	30	40	GEEB	
CN(Cc1ccc(F)cc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	12746894	KEXKHDNMAWBGMK-UHFFFAOYSA-N	393.415	2.116	30	40	GEEB	
CN(CC(=O)N[C@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccccc1C#N	13019216	YFWVFLAERBEYIR-HXUWFJFHSA-N	383.473	2.446	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)NCCOc2cccc(Cl)c2)cc1	40142340	VCWRZLLKTDUIBN-UHFFFAOYSA-N	392.864	2.322	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	100175918	GYVXFQQQJCYEAG-QXYFBYTKSA-N	391.221	2.391	30	40	GEEB	
C=CCSc1nnc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)s1	102301628	SGWMSFHZGVWRJF-GHMZBOCLSA-N	378.479	2.096	30	40	GEEB	
O=C(/C=C/C(=O)c1ccccc1)NCCNc1ccc([N+](=O)[O-])c2nonc12	1772768787	BCMZWBOLYVJVMB-CMDGGOBGSA-N	381.348	2.098	30	40	GEEB	in-vitro
O=C1Oc2ccccc2C(=O)/C1=C\N1C(=O)/C(=C/c2ccccc2)NC1=S	8665091	LAUYHDXDBVCSSV-ZSCLYWQPSA-N	376.393	2.430	30	40	GEEB	
Cc1oc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1C	22852519	QSTRNMLFSVZGFU-UHFFFAOYSA-N	396.447	2.253	30	40	GEEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)NCCC(=O)O)ccc3C2=O)cc1	4090897	AVASXTLYECXGAI-VCHYOVAHSA-N	397.383	2.281	30	40	GEEB	biogenic
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O	408936693	HERGBBIZINMWQQ-FOWTUZBSSA-N	390.351	2.063	30	40	GEEB	
C=CCOc1c(Br)cc([C@H]2CC(=O)N=C3N=CNN32)cc1OC	409379121	UKXOURZFVVZNPD-LLVKDONJSA-N	379.214	2.198	30	40	GEEB	
C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(C)CC1	226278051	BXYHXHSKWXWICD-UHFFFAOYSA-N	385.386	2.306	30	40	GEEB	
Cc1cc(C)c(NC(=O)CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(C)c1	15535829	OIWZWWRTNFFIPQ-UHFFFAOYSA-N	394.475	2.476	30	40	GEEB	
C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	5268035	LTAGUYOTAQUQDI-LHANULRTSA-N	378.519	2.292	30	40	GEEB	
C=CCn1c(SCc2noc(C(C)(C)C)n2)nnc1[C@@H]1CCS(=O)(=O)C1	36734363	SHYPUJONVCSTJX-LLVKDONJSA-N	397.526	2.339	30	40	GEEB	
CC1=NNC(=O)[C@H]1[C@H](c1ccccc1I)C(C#N)C#N	100023300	LQGHVVYSMAHZNL-OLZOCXBDSA-N	378.173	2.160	30	40	GEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccco1	8744210	SYPOKIQGXOSPCC-HVESIFNPSA-N	386.404	2.017	30	40	GEEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(N)=O)cnn32)ccc1O	40286098	FJXZPDBVKFXFKP-QGZVFWFLSA-N	382.420	2.354	30	40	GEEB	
Cc1c(CNCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)cc(C#N)n1C	108421131	WGYNLWHQLXCCTQ-IBGZPJMESA-N	379.508	2.192	30	40	GEEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408535915	OZVMTTIWKLGPST-WRFANHODSA-N	397.431	2.449	30	40	GEEB	
C[C@H](C(=O)O)n1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409410113	YYFXIDCHPUCKRB-VQOQZMAISA-N	377.400	2.428	30	40	GEEB	
COc1ccc(Br)cc1[C@@H]1C2=C(CCCC2=O)Nc2nnnn21	936948	LAURKMGOYUBCMG-CQSZACIVSA-N	376.214	2.466	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	100936875	SFOLKTHNRCWAAE-UUTMHKIPSA-N	394.396	2.207	30	40	GEEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(CCO)c3ncn2n1	9134514	QMZDPUIZTTXPAI-LSHDLFTRSA-N	394.435	2.247	30	40	GEEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc(N)cc1	4959379	NOBLHWMBHLTPSW-MFKUBSTISA-N	396.499	2.117	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508206	MXMNCLUTFNEMII-HUISCKAOSA-N	396.490	2.207	30	40	GEEB	
Cc1ccc([C@H](CN2CCOCC2)NC(=O)COc2ccc(C#N)cc2)cc1	24193297	FPVCLLPLXOPXKK-NRFANRHFSA-N	379.460	2.435	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2	408723187	ONNVXSKYAWCVPB-VLWGIVLJSA-N	397.387	2.143	30	40	GEEB	
COc1ccc(/C=N/N2C(=O)CSC2=S)cc1I	409340173	ROFSPYZIRVBJRJ-WLRTZDKTSA-N	392.243	2.494	30	40	GEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O	4514595	BQYLSJWXIOSTAQ-IBGZPJMESA-N	393.390	2.256	30	40	GEEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3cccc(C(C)=O)c3)c2=O)cc1	101585683	CTRGXWXEBYXSEZ-SRZZPIQSSA-N	379.372	2.193	30	40	GEEB	
COc1ccc(N/N=C2\C[C@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1	102094028	RZMFFBIAAJKIDF-PFKVCDDJSA-N	379.372	2.075	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O	101852736	XCNNIWCCZOGJGH-RYUDHWBXSA-N	385.376	2.344	30	40	GEEB	
C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	5218657	SSUJRSRJSRUEIL-IBGZPJMESA-N	384.342	2.242	30	40	GEEB	
CC(=O)N1CCc2c(sc(NC(=O)Cn3c(=O)oc4ccccc43)c2C#N)C1	38805521	GADRGGHVGPGCDO-UHFFFAOYSA-N	396.428	2.071	30	40	GEEB	
C[C@@H]1CN(c2nc(O)c3c(n2)CN(Cc2ccc(C#N)cc2)CC3)C[C@@H](C)O1	13566329	FKIBYMYFFFELHN-HUUCEWRRSA-N	379.464	2.226	30	40	GEEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1cc(-c2ccccc2)on1	90610542	DRMWKVDHQLZCOH-UHFFFAOYSA-N	375.384	2.253	30	40	GEEB	
N#CCn1c(COC(=O)c2ccc3c(c2)OCCO3)nc2ccccc2c1=O	6949569	MZCJUDFGUMKVJT-UHFFFAOYSA-N	377.356	2.048	30	40	GEEB	
C#CC(CC)(CC)NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	8777884	UPCTVNMGHLIPBQ-UHFFFAOYSA-N	392.521	2.404	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	13555441	IVCVKZUURJGFDH-FWSWYPJWSA-N	396.534	2.338	30	40	GEEB	
COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	25449367	KFOIIILVUBIKNL-UHFFFAOYSA-N	387.461	2.159	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@]2(C)CCCC[C@H]2C(=O)OC)c1	95993426	MMDKSDDZLNXUPL-QFBILLFUSA-N	394.493	2.003	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1	103922647	FLXAQNBMUIDTIY-SELCWUDQSA-N	382.416	2.467	30	40	GEEB	
C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	102831331	CXUGMFGLTXNNSA-SZXPJGKVSA-N	375.494	2.265	30	40	GEEB	
CC1(C)NC(=O)N(C[C@@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O	864179	WFQWWHMRNUXVGT-QGZVFWFLSA-N	379.416	2.295	30	40	GEEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1	9042160	OAVSVSZWSHSNJC-UFFVCSGVSA-N	394.387	2.491	30	40	GEEB	
N#CCNC(=O)C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O	524731606	DNGFSPYICNGLFB-CYBMUJFWSA-N	392.367	2.389	30	40	GEEB	biogenic
CN(C)c1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	12554594	SHIBUAYBEGGGAX-UHFFFAOYSA-N	386.477	2.476	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5323086	SHFXGGVWNLOSKO-WTIYMYMHSA-N	381.523	2.154	30	40	GEEB	
N#Cc1cccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(O)CC2)c1	57710677	HXIXRWUAOSPBSA-FQEVSTJZSA-N	392.438	2.278	30	40	GEEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C1=O	20795487	VXDWUFSJTOXDIV-IBGZPJMESA-N	384.342	2.242	30	40	GEEB	
O=C1C[C@H](S/C(=N/c2ccccc2)NCCO)C(=O)N1c1ccc(F)cc1	5785578	KIFOBYCEUYJZRP-INIZCTEOSA-N	387.436	2.460	30	40	GEEB	
C[C@H](C#N)OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1	7813629	OJIZUTSXKFNBFN-GFCCVEGCSA-N	380.447	2.407	30	40	GEEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)Nc1cnn(Cc2ccccc2)c1	95460970	DSCJOEMBRYZEDD-UHFFFAOYSA-N	378.440	2.205	30	40	GEEB	
O=C1N/C(=N\S(=O)(=O)Cc2ccccc2)S/C1=C1/C(=O)Nc2ccccc21	2268716	SAGUUULXVVCYMQ-CCEZHUSRSA-N	399.453	2.099	30	40	GEEB	
Cn1c(=O)c2c(nc(SCCCC#N)n2Cc2ccccc2F)n(C)c1=O	12427897	GSDIPVFJRICBLL-UHFFFAOYSA-N	387.440	2.017	30	40	GEEB	
N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	2312817	NZPJMARDDMPUDH-KRWDZBQOSA-N	387.443	2.390	30	40	GEEB	
COc1ccc(/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)c(OC)c1	3639601	VLDZJIZEOVBLTP-LSDHQDQOSA-N	381.432	2.461	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5322657	BNTCZYKTRORYHC-MCYOWCNASA-N	396.534	2.338	30	40	GEEB	
CN(CCCC(=O)[C@@H](C#N)c1ccccn1)S(=O)(=O)c1ccc(F)cc1	41493438	ZALIXAXDEGHUGZ-INIZCTEOSA-N	375.425	2.498	30	40	GEEB	
C[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1	8760414	LITABVCJJBYHQX-YJBOKZPZSA-N	391.427	2.477	30	40	GEEB	
COc1cccc(/C(O)=N/S(=O)(=O)c2ccc(NC(C)=O)cc2)c1OC	46927133	JRZDGJXXAYJWAB-UHFFFAOYSA-N	378.406	2.356	30	40	GEEB	
COc1c(Br)cc(Br)cc1/C(O)=N/c1nnnn1C	6861571	UVNMHZBQYKHFBO-UHFFFAOYSA-N	391.023	2.380	30	40	GEEB	
C=CCc1ccc(OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1	8945060	PRMIMGLHDNDOSG-UHFFFAOYSA-N	384.432	2.380	30	40	GEEB	
C#CCOc1ccc(CN2[C@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc1OC	19291458	XTCGLBBQXATSQB-VSOVRNOCSA-N	381.476	2.455	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1	20229187	JCEXFEQHKPUTPG-SFHVURJKSA-N	381.432	2.230	30	40	GEEB	
C=CCOc1ccc(/C=C/C(=O)N2CCN(c3cnccn3)CC2)cc1OC	40049259	BTCGZIPNMCXDHT-FNORWQNLSA-N	380.448	2.412	30	40	GEEB	
CCc1n[nH]c(/N=C(\O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)n1	89289862	QZQSOJDQVJLNHI-UHFFFAOYSA-N	392.485	2.387	30	40	GEEB	
CC(=O)Nc1ccc(NC(=O)CCN/C=C2/C(=O)Oc3ccccc3C2=O)cc1	1547200749	CIGSHUXMBVSYRJ-SFQUDFHCSA-N	393.399	2.249	30	40	GEEB	
COc1cccc(/C=N/NC(=N)N/N=C/c2cccc(OC)c2OC)c1OC	5514889	QTULTMGHFAGNDE-XHQRYOPUSA-N	385.424	2.203	30	40	GEEB	
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ccnc(C#N)c2)CC1	1888926094	ZWMOHXZCMSVZTD-UHFFFAOYSA-N	381.461	2.003	30	40	GEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)s1	6812798	VOPWWKUNDVMPPF-OAHLLOKOSA-N	386.477	2.295	30	40	GEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccco2)/C1=C(\O)c1ccccc1	102930554	OMTYJNCCLPTHLL-WOOAAIBNSA-N	396.443	2.424	30	40	GEEB	
CN1CCN(CCCNS(=O)(=O)c2ccc(C#N)cc2)[C@H](c2ccccc2)C1	46813062	BZOAQWFPODSEGH-NRFANRHFSA-N	398.532	2.215	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1)C1CC1	101315160	WVQJOCRKNDFSAA-WBWGMUNBSA-N	388.873	2.491	30	40	GEEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1	22057527	PVYKGJCGTZQNJL-KRWDZBQOSA-N	385.376	2.459	30	40	GEEB	in-vitro
N#Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](Oc3ncc(F)cn3)CC2)cc1	252537690	MASKMNIDWFJCTN-SHTZXODSSA-N	376.413	2.156	30	40	GEEB	
CCN1C(=O)C(=NNC2=C(C)[C@@H](C)[C@@H](c3ccccc3)C2=O)C(=O)N(CC)C1=O	1554504432	LFRWVIZDUIKXBY-DOMZBBRYSA-N	396.447	2.039	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102801777	VZTLUJNLEYCROP-HVESIFNPSA-N	398.371	2.017	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(OC)c2)n(C)c1=O	12374036	VJWHRHHTJNDOOW-AWEZNQCLSA-N	395.463	2.269	30	40	GEEB	
N#Cc1cccnc1N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1	23763139	YQZRVEOCDKSGLE-UHFFFAOYSA-N	392.850	2.479	30	40	GEEB	
CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	5377201	VKHCPXLICIZALZ-ZMCZCCMCSA-N	382.507	2.343	30	40	GEEB	
Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1	9714958	JKOHDLNHSAIUKB-UHFFFAOYSA-N	395.404	2.481	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	32508331	LFLWNWNENADMJF-UICBKRPASA-N	382.507	2.092	30	40	GEEB	
C#CCNC(=O)CCc1c(C)nc2cc([C@H]3CCCN3C(=O)C3CC3)nn2c1C	257251097	JPIRAGZGOJMJRL-LJQANCHMSA-N	393.491	2.102	30	40	GEEB	
COCCOC(=O)Oc1cccc([C@H]2C3=C(CCCC3=O)C(N)=C2[N+](=O)[O-])c1	5634271	XXUHCUGNYBRVRD-HNNXBMFYSA-N	388.376	2.442	30	40	GEEB	
C(=N\N1CCN(/N=C\c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2	4990730	ZYHHWOPKGNFKBJ-IINORCHSSA-N	380.404	2.130	30	40	GEEB	
N#Cc1c2n(c(=O)n(Cc3nnc(-c4ccc(Cl)cc4)o3)c1=O)CCCCC2	9949128	QKELIHXNRBBVGJ-UHFFFAOYSA-N	397.822	2.360	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	32504122	XNDVCAMRICYGMX-WHUMIJARSA-N	398.506	2.105	30	40	GEEB	
Cc1n[nH]cc1-c1nnc(NC(=O)N2CCc3c(CC#N)cccc3C2)s1	599781921	KBPDGRXQHZCRGK-UHFFFAOYSA-N	379.449	2.893	30	40	GEEB	
C#CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(S(N)(=O)=O)ccc21	100875719	WVOJQRIEUOFVKX-ZZEZOPTASA-N	385.470	2.033	30	40	GEEB	
C[C@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H](C)O1	215687171	YIMHCRDZGBGFKN-TYNCELHUSA-N	389.502	2.317	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1	102496991	UCAMDAYZCIWZDY-SELCWUDQSA-N	382.416	2.467	30	40	GEEB	
COc1ccc(C)cc1CN1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1	22777076	XMTLVYHVKGAZFZ-OAQYLSRUSA-N	395.503	2.433	30	40	GEEB	
CN(C)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1	3764612	PFLJNYVYAMWVKE-KGENOOAVSA-N	381.461	2.451	30	40	GEEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccc(Cl)cc2)[nH]c1=O	20555644	OWSQDYDAZZCXHD-UHFFFAOYSA-N	377.832	2.286	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	32504840	NKGOSEGNIYKFPW-VZPAKQPFSA-N	382.507	2.343	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)cc1	12768413	WRQURUIOSSHEHY-UHFFFAOYSA-N	376.460	2.023	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	16741166	SDNUEOONSXNEKS-SWUFVRTESA-N	378.397	2.327	30	40	GEEB	
COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3N3CCCN23)cc1	19166776	LIRWCOCGFMKMCY-AABGKKOBSA-N	388.427	2.102	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1	25060262	OLGZIDSTCXPLST-QFIPXVFZSA-N	399.491	2.407	30	40	GEEB	
C=CCOc1ccc(CN(C)Cn2nc(C(=O)NC)c3ccccc3c2=O)cc1	12813108	BPEFUIWLDRJHPS-UHFFFAOYSA-N	392.459	2.410	30	40	GEEB	
CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCCO2	5403906	DVKBPBDCQCWOBO-NVMNQCDNSA-N	390.461	2.428	30	40	GEEB	
Cc1c(CCC(=O)NCCc2c[nH]cn2)c(O)n2c(nc3ccccc32)c1C#N	15919762	VSGMSHACSFSCAY-UHFFFAOYSA-N	388.431	2.388	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@@H]4O[C@@H]4C(=O)[C@@]3(C)[C@@H]1C2	1772591909	UHRCUSBDMVNETF-UROWDWCYSA-N	376.449	2.279	30	40	GEEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(C)CC2)cc1	22924051	BQZZIWITHBMELD-UHFFFAOYSA-N	381.480	2.160	30	40	GEEB	
O=C(Cc1noc2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392709	NIKCLRAGUAVIPH-UHFFFAOYSA-N	398.444	2.480	30	40	GEEB	
COC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	13143746	SFXUDDXJDILZAW-UHFFFAOYSA-N	391.493	2.296	30	40	GEEB	
COCCOC(=O)C1=C(C)N([C@H](C)COC)C(=O)N[C@@H]1c1ccc(C#N)cc1	8131792	ISJCCXCIIHJRMV-FZKQIMNGSA-N	387.436	2.123	30	40	GEEB	
CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409224	UONZDHKHERICKO-GVAFMPQTSA-N	385.376	2.143	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1	103867061	PCDIRTGCMNVOHB-SELCWUDQSA-N	383.400	2.469	30	40	GEEB	
N#Cc1ccc(Cn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)cc1	408928008	UFQLOWTTWPSELJ-UHFFFAOYSA-N	386.436	2.476	30	40	GEEB	
COc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O	36254008	CSHUNNAVMJJTFP-LICLKQGHSA-N	379.394	2.272	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccc(C)cc2)n(C)c1=O	8706212	FKKVZZQUERLXCM-OAHLLOKOSA-N	392.463	2.348	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(OC)cc4)c(C)c(C)n23)n(C)c1=O	12373965	RBHXMLMOLFGIEY-UHFFFAOYSA-N	393.447	2.340	30	40	GEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	1317135	CHJNOUGNUNQZAH-HNNXBMFYSA-N	389.404	2.177	30	40	GEEB	biogenic
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409148955	UZECRYLPKOXLOK-QGZVFWFLSA-N	383.400	2.171	30	40	GEEB	
CCOC(=O)c1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1	5152391	UYACXKVHKSEGBS-UHFFFAOYSA-N	386.367	2.047	30	40	GEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccccn1	5158302	YNAUSTWEEZNAKO-LDADJPATSA-N	375.410	2.220	30	40	GEEB	
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCOC[C@@H]2C#N)cc1	78969990	UMFYXGQWFVFPGC-SFHVURJKSA-N	392.459	2.088	30	40	GEEB	
COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CCC#N	58023124	PXEJPXVFUBVVAE-UHFFFAOYSA-N	377.400	2.477	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O	12877847	XCNNIWCCZOGJGH-FUNVUKJBSA-N	385.376	2.344	30	40	GEEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1	4713311	UHGHKAUARBZEGY-YDZHTSKRSA-N	398.467	2.314	30	40	GEEB	
C/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C	100865899	SRHJLRDICUZYCA-SHYALIGYSA-N	395.506	2.302	30	40	GEEB	
N#Cc1ccc(OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	6654511	ZCDRYOBFGTUBDB-HNNXBMFYSA-N	395.440	2.325	30	40	GEEB	
COC(=O)[C@H]1CC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C(=O)OC	17162697	QZOREXFAIPRVST-KMFCOABJSA-N	394.340	2.033	30	40	GEEB	
CCN=c1nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)cc(C)[nH]1	1888860173	QBJKCDQPKYKKCP-UHFFFAOYSA-N	377.496	2.111	30	40	GEEB	
O=C1C=C/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21	100846334	IFDADRHTMLOCOA-ZBJSNUHESA-N	397.456	2.276	30	40	GEEB	
C=CCNC(=O)COC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O	21542411	YWHXOJSBJRAHQS-UHFFFAOYSA-N	389.458	2.032	30	40	GEEB	
O=S1(=O)CCN(Cc2ccccc2)/C1=N\S(=O)(=O)c1ccc(Cl)cc1	102957995	CYKAECQSHRIKEK-FBMGVBCBSA-N	398.893	2.315	30	40	GEEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408802100	CYRVAVUBOQHAEF-GHRIWEEISA-N	376.368	2.374	30	40	GEEB	
CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)Cc1ccc(C#N)cc1	9112296	VZZDIKJVHGMRRS-UHFFFAOYSA-N	379.388	2.237	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(O)c(C(=O)O)c3)C(=O)NC2=S)cc1	408761951	ITRSQKGDDSAFKR-IEEVUCOHSA-N	397.412	2.165	30	40	GEEB	
COc1nc(N/N=C/c2cc([N+](=O)[O-])ccc2F)nc(N2CCCCC2)n1	408729581	HBRJNKNJUFAEBG-VCHYOVAHSA-N	375.364	2.364	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	408758914	UQJJJWHKMMRQHM-RKQRPNFGSA-N	381.413	2.460	30	40	GEEB	
Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2cccc(C#N)c2)cc1	30340982	MDQPRHRBTNTXRT-FQEVSTJZSA-N	385.489	2.219	30	40	GEEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCC(C)C)C(=O)O)c1	5258983	AKZNAKOATOJBGE-OAHLLOKOSA-N	378.498	2.186	30	40	GEEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nc2ncccc2c1=O	31615078	YYWWHTLPEPXFDT-UHFFFAOYSA-N	380.473	2.429	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(-n2cccn2)nc1	24921068	RFUPYFSTZATVLK-UHFFFAOYSA-N	386.419	2.370	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1C	104235081	MXKRCSRERBEHJN-WOOAAIBNSA-N	395.459	2.382	30	40	GEEB	
N/C(=N/OCC(=O)NCc1ccc(F)cc1)c1cccnc1N1CCCCC1	48325245	HCKLWKHHNLRSAH-UHFFFAOYSA-N	385.443	2.164	30	40	GEEB	
N#CCCN(C(=O)CSc1nnnn1C[C@@H]1CCCO1)c1ccc(F)cc1	12854499	RRNNOFYZXHNYGP-HNNXBMFYSA-N	390.444	2.030	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2C(N)=O)cc1Cl	95944084	OQASMLMXGPUWGQ-INIZCTEOSA-N	375.837	2.207	30	40	GEEB	
N#CCN1CCC(NC(=O)N[C@@H]2Cc3ccccc3O[C@H]2C(F)(F)F)CC1	602248576	DZIHQISYBDFAOL-GDBMZVCRSA-N	382.386	2.208	30	40	GEEB	
Cc1nc(C(F)F)cc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1	1888843498	FLQLSTOUBPGYJB-UHFFFAOYSA-N	386.406	2.389	30	40	GEEB	
CC(C)c1noc([C@H](C)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1	27810559	UBEUOMJVYXCEMY-AWEZNQCLSA-N	389.481	2.132	30	40	GEEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(n2ccnc2)CC1	58369716	XXVNTJJLBOSONJ-OAHLLOKOSA-N	376.420	2.448	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(Cl)c2)n(C)c1=O	8724917	ZHWOTXVFSARKNZ-UHFFFAOYSA-N	398.854	2.132	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	5225760	DPVSWUOKBXEBRG-PNZORISLSA-N	389.296	2.070	30	40	GEEB	
N#Cc1ccc(Nc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1	7784023	YWWRYDPOYGDVIA-UHFFFAOYSA-N	384.417	2.464	30	40	GEEB	
O=C(O)C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N([C@@H]2C=CCC2)C1=O	3076058	NVHLGFFLIMZFDT-QRAMAAILSA-N	388.405	2.422	30	40	GEEB	
COc1ccc(Br)cc1CC(=O)[C@H](C#N)C(=O)c1nccn1C	101735972	JUWNEGCQBFVECL-LBPRGKRZSA-N	376.210	2.325	30	40	GEEB	
C[C@@H](Sc1nnc(C2CC2)n1CCC(N)=O)C(=O)Nc1cccc(C#N)c1	23364642	GMEFFKHPHSFKHI-LLVKDONJSA-N	384.465	2.022	30	40	GEEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OCC)=C(N)O2	6589233	GCPIIIRZSSXXIB-LBPRGKRZSA-N	385.445	2.306	30	40	GEEB	
N#CCCN(CCC#N)Cc1cc(O)c(CN(CCC#N)CCC#N)cc1O	31648752	USKUSBMTMJYPFD-UHFFFAOYSA-N	380.452	2.357	30	40	GEEB	
C=CCn1c(SCC(=O)NC(=O)c2ccco2)nc2ccsc2c1=O	12699900	CCCKSJVACCUJCW-UHFFFAOYSA-N	375.431	2.286	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)cc1	12767852	MUXSJLDJWVLKSA-UHFFFAOYSA-N	395.484	2.194	30	40	GEEB	
CS[C@@H]1C(C(=O)c2ccc(F)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716367	IHAFWQMMPZOEEB-ORAYPTAESA-N	393.436	2.490	30	40	GEEB	
COc1ccc(/C=N/NC(N)=S)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408881183	MDAAWLWZUZTFMX-CAOOACKPSA-N	391.365	2.471	30	40	GEEB	
Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1cc(C#N)c(Br)cn1	95466345	JMILAJDECLLQKR-UHFFFAOYSA-N	390.650	2.212	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@]2(C)CCCC[C@@H]2C(=O)OC)c1	95993423	MMDKSDDZLNXUPL-APWZRJJASA-N	394.493	2.003	30	40	GEEB	
COc1ccccc1C/N=C/[C@@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408534383	LSGMLSIAWMTOFZ-STCDJXRXSA-N	381.388	2.174	30	40	GEEB	
Cc1nc(N2CCN(c3ncc(C#N)cc3Cl)CC2)cc(-n2cccn2)n1	1889148893	RTTJOOSOMUBVLL-UHFFFAOYSA-N	380.843	2.217	30	40	GEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)s1	6812799	YSLSYZMVGWMNQV-CQSZACIVSA-N	375.450	2.493	30	40	GEEB	
C=CCN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101225062	GAOXBPQNSSAYMA-QJGXAYKQSA-N	384.910	2.166	30	40	GEEB	
C=CCNC(=O)CN1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1	35310584	HTXBHPOSAMHWIU-UHFFFAOYSA-N	393.487	2.326	30	40	GEEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O	36032853	HYNSROFRFNQYRU-XDHOZWIPSA-N	398.427	2.132	30	40	GEEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(C)c1ccccc12	4326883	NJMKGGZSPDALAL-JOCHJYFZSA-N	396.443	2.452	30	40	GEEB	
N#Cc1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(Br)c1	95976196	OEFNYYLHRBAXAV-UHFFFAOYSA-N	377.286	2.065	30	40	GEEB	
CCOC(=O)c1csc([C@H](C#N)C(=O)[C@H]2CSCN2C(=O)[C@H](C)CC)n1	72310892	DMYATRKDCKYIEE-NQBHXWOUSA-N	395.506	2.444	30	40	GEEB	
COC(=O)C[C@]1(O)C(=O)C=C(c2ccc(OC)cc2)N1c1ccc(OC)cc1	5513632	SZPOLBLDTIZFGK-NRFANRHFSA-N	383.400	2.386	30	40	GEEB	
Cc1nc(C2CC2)nc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)c1F	1888869950	RYLHDVRAUSOOIX-UHFFFAOYSA-N	394.454	2.468	30	40	GEEB	
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3N3CCCN23)cc1	102683620	LIRWCOCGFMKMCY-VAMGGRTRSA-N	388.427	2.102	30	40	GEEB	
C=CCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	6226861	VWROCRBCQLDJKZ-UHFFFAOYSA-N	390.461	2.445	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)NCc3cccs3)C2)c1	575405267	RBALHOMIQCSVGJ-GOSISDBHSA-N	391.456	2.330	30	40	GEEB	
C=CCn1c(C)c(C)n2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc12	4912426	YWYKZBTVFSTLFN-UHFFFAOYSA-N	377.448	2.195	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3ccc(-c4ccco4)nn3)CC1)CCOC2	1775977715	KUQMRIOWBCVAJC-UHFFFAOYSA-N	388.431	2.403	30	40	GEEB	
N#C[C@H](C1CCCCC1)N1CCN(C(=O)CCNC(=O)c2ccsc2)CC1	40155317	COPQMXPCEZMDBS-GOSISDBHSA-N	388.537	2.485	30	40	GEEB	
COCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12	2251877	JNWRJBLEXRKHDJ-ZMOGYAJESA-N	388.431	2.425	30	40	GEEB	
Cc1oc2ncn(C)c(=O)c2c1C(=O)NC1(c2cccc(C#N)c2)CCOCC1	585114402	SAYDIDJNPWTKFJ-UHFFFAOYSA-N	392.415	2.142	30	40	GEEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1	3429317	PPYPTBVKFGFWOV-UHFFFAOYSA-N	377.400	2.280	30	40	GEEB	
N#Cc1ccccc1OCC(=O)NCC(=O)Nc1ccccc1Br	3435935	IBALOZBIAZCMQI-UHFFFAOYSA-N	388.221	2.454	30	40	GEEB	
COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2/C=N/NC(N)=S)cc1	5345234	IHQDPLQDRJMOQY-LFNDZRMASA-N	380.520	2.118	30	40	GEEB	
N#CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	12806176	MVBPHBQZDZQZQP-UHFFFAOYSA-N	386.429	2.326	30	40	GEEB	
N=C1NN(C(=O)c2ccncc2)C(=N)/C1=N/Nc1ccccc1C(F)(F)F	101389165	QQARZPCTBXKSOX-GTTATNLUSA-N	375.314	2.483	30	40	GEEB	
COC(=O)/C(=N\Nc1ccccc1OC)Sc1nnnn1-c1ccccc1	2209059	XBEFUBZPVLJIAW-XDJHFCHBSA-N	384.421	2.362	30	40	GEEB	
N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	2312818	NZPJMARDDMPUDH-QGZVFWFLSA-N	387.443	2.390	30	40	GEEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1O[C@@H](C)C(=O)O	409008711	BDIUPUZCOAVIIS-MDBUFAAASA-N	392.433	2.168	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2[N+](=O)[O-])nc1	5166960	OZSCASHKPJQIJS-WOJGMQOQSA-N	377.426	2.466	30	40	GEEB	
CN(C)C(=O)c1cccc(/C(O)=N/S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)c1	89312117	RHSUCIKVDWTOCD-UHFFFAOYSA-N	395.368	2.129	30	40	GEEB	
COc1ccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1NS(C)(=O)=O	32771547	GHTREHCRBIPOJH-GFCCVEGCSA-N	388.449	2.377	30	40	GEEB	
C=CCN1C(=O)/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)c2)C(=O)NC1=S	5101633	NFTWLYKSDHBKFF-GDNBJRDFSA-N	382.401	2.198	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1	14135395	JPYDKIJHOWAJGA-LJQANCHMSA-N	392.434	2.468	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(-c2nnnn2C)c1	14518919	LENGHGLODOEEFP-UHFFFAOYSA-N	378.392	2.165	30	40	GEEB	
COc1ccccc1-n1nnnc1SC[C@@H](O)COc1ccc(C#N)cc1	14777849	JBLFEHUXZMHEDS-AWEZNQCLSA-N	383.433	2.075	30	40	GEEB	
CCOC(=O)c1ccc(N2CC[C@@H](/C=N/Nc3ncnc(N)c3[N+](=O)[O-])C2)cc1	26802623	SIFCJCAGTQODNJ-AMLNBPPMSA-N	399.411	2.068	30	40	GEEB	
N/C(=N/OCC(=O)NCCc1ccc(F)cc1)c1ccnc(N2CCCCC2)c1	48325441	IXKWBXYJDXRIQS-UHFFFAOYSA-N	399.470	2.207	30	40	GEEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccc(F)cc1	226060418	KDKGVLRSGVVCDE-UHFFFAOYSA-N	375.425	2.292	30	40	GEEB	
COCc1cc(C)n(CC(=O)Nc2ccc(OC(F)F)cc2)c(=O)c1C#N	408599795	KWMBCQXTSBNGDC-UHFFFAOYSA-N	377.347	2.415	30	40	GEEB	
N#Cc1cccc(N2C[C@@]3(CCN(C(=O)c4ncc(Cl)cn4)C3)CC2=O)c1	1565552631	QKKSYCGZWPAJCR-IBGZPJMESA-N	381.823	2.271	30	40	GEEB	
O=C1CCCC2=C1[C@H]([C@@H]1CC=CCC1)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673890	YCNGXWDMRAZQKW-CJNGLKHVSA-N	382.464	2.479	30	40	GEEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OC)c(OC)c1	6763782	ZUXWZGHNHJBXOQ-HNNXBMFYSA-N	378.450	2.234	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O	16675941	YNONUIQBBWPPOE-SNAKWRNOSA-N	385.376	2.143	30	40	GEEB	
COc1ccc(/C=N/[C@@H]2CS(=O)(=O)C[C@@H]2/N=C/c2ccc(OC)cc2)cc1	16692951	VUZPQNMRHNKQIV-CNWYAMGHSA-N	386.473	2.407	30	40	GEEB	
Cc1nc(COc2ccccc2C(=O)NCCNc2ncccc2C#N)no1	32932392	GIWYCQOGBATIKU-UHFFFAOYSA-N	378.392	2.066	30	40	GEEB	
C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OCC)c2)c2c(O)n[nH]c2C[C@@]1(C)O	4908842	COPILRVWRJGMFN-OXFYSEKESA-N	388.420	2.004	30	40	GEEB	
C=CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	6594371	NFJKCFBOCYPSFS-UHFFFAOYSA-N	376.400	2.408	30	40	GEEB	
COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409410027	YFWKGHDABNBUIT-LBLXLQPISA-N	375.768	2.398	30	40	GEEB	
CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1C	575426179	OAUHPAMSJMHGSJ-CYBMUJFWSA-N	378.903	2.222	30	40	GEEB	
CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC#N	2659440	HQLFDPICVZDVFY-LBPRGKRZSA-N	397.305	2.460	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O	10335231	LDJKDXFNRPAWRC-CQSZACIVSA-N	378.436	2.040	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(C)c1ccccc12	4592588	AKUVRPADVAAOIJ-JOCHJYFZSA-N	396.443	2.308	30	40	GEEB	
Cc1cccc(C(=O)Nc2ccc(Oc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)c1	14210320	DIJXSEUNOAVKSY-UHFFFAOYSA-N	390.399	2.309	30	40	GEEB	
COCc1c(C#N)c(O)nc(/C=C/c2ccc3c(c2)n(C)c(=O)n3C)c1[N+](=O)[O-]	409206116	HRTACNTVHAHHIK-GQCTYLIASA-N	395.375	2.074	30	40	GEEB	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)[C@@H]3OC(C)=O	1549184329	TZZUXVPBSMLDQC-FTRBOQHKSA-N	376.493	2.350	30	40	GEEB	biogenic,in-vitro
N#CCCN(CCC#N)C(=O)CSc1nnnn1-c1cccc(Cl)c1	12800337	GNVKRGMRVUEZPL-UHFFFAOYSA-N	375.845	2.064	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(O)c(OC)c1	103962050	BZQHHVWKZBUXTQ-GROYHEBESA-N	387.388	2.370	30	40	GEEB	
O=C([C@H]1[C@@H](c2ccccc2F)NC(=S)N[C@@]1(O)C(F)(F)F)C(F)(F)F	56054872	ZPKMSZMUJLHVSB-XLDPMVHQSA-N	390.280	2.343	30	40	GEEB	
COC(=O)c1ccc(/C=N/N2C(=O)CN(C)[C@H]2c2ccc(C(=O)OC)cc2)cc1	408975574	NEXICBCMKJAOIH-VVJWVBNBSA-N	395.415	2.067	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)NC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1	42308499	AJBLOEQSGOKBCL-OAHLLOKOSA-N	390.848	2.409	30	40	GEEB	
C=CCN1C[C@@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)CC1=O	12220974	PHPHOGVKLNGNIV-RDJZCZTQSA-N	397.523	2.241	30	40	GEEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\C(C)=NN=C1O	28615413	ZGIVFUCXKKRQTB-CBSGOVTASA-N	398.513	2.290	30	40	GEEB	
O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1c(F)cccc1F	77197676	XDEDPPDUTXLNEE-UHFFFAOYSA-N	376.428	2.305	30	40	GEEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1C	575424452	AKBQGFSTZCTMBU-OAHLLOKOSA-N	377.915	2.402	30	40	GEEB	
O=C1[C@H](N2CCN(CC#Cc3ccc(F)cc3)CC2)CCCN1CC(F)(F)F	95999543	BQLSMTCFEWMKCR-GOSISDBHSA-N	397.416	2.348	30	40	GEEB	
C=C(C)C(=O)C[C@H](O)COc1ccc(OC[C@@H](O)CC(=O)C(=C)C)c(OC)c1	627276199	BTGVBZJKBXKLGP-HOTGVXAUSA-N	392.448	2.245	30	40	GEEB	
CSc1nc(C2CCOCC2)cc(N2CCN(c3nccc(C#N)n3)CC2)n1	1888866667	DOZNBCCMSDEZQY-UHFFFAOYSA-N	397.508	2.081	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2cccc(F)c2)n2nnnc2N1	10232412	LCJZHMAULKYDGT-CQSZACIVSA-N	385.380	2.199	30	40	GEEB	
CC(C)(C)OC(=O)NCCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	203837439	ZXSSEUIJGYNCMN-UHFFFAOYSA-N	390.289	2.240	30	40	GEEB	
O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	100492250	SGNVTRHWJGTNKV-UHFFFAOYSA-N	378.425	2.030	30	40	GEEB	
CC(C)Oc1ccc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCO3)cn1	48470675	MXPPDQDBNSVXIL-UHFFFAOYSA-N	378.406	2.334	30	40	GEEB	
C=CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409409955	XZHWAWAFJBJCPO-DFEHZGFQSA-N	382.416	2.410	30	40	GEEB	
N#Cc1ccccc1N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1	70790478	FRJYAIIRQAXESD-UHFFFAOYSA-N	385.474	2.074	30	40	GEEB	
CNC(=O)c1nc[nH]c1N/N=C(C#N)\C(O)=N\c1cccc(C(F)(F)F)c1	4635197	GJBFGWXTYIQODJ-VROXFSQNSA-N	379.302	2.368	30	40	GEEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O	409147735	VYBATQUALSBNDI-XYOKQWHBSA-N	395.209	2.080	30	40	GEEB	
CCOC(=O)C(CCC#N)(C(=O)Cc1ccc(OC)c(OC)c1)C(=O)OCC	5374350	LWPDUPTXOUNGGZ-UHFFFAOYSA-N	391.420	2.232	30	40	GEEB	
N#Cc1ccc(N2C[C@@H]3CN(C(=O)c4ccc(Cn5ccnc5)cc4)C[C@H]3C2)nc1	1889225593	DMRJPZOASKJCKU-NHCUHLMSSA-N	398.470	2.406	30	40	GEEB	
CCc1c(C)sc(NC(=O)C[C@H]2S/C(=N/C)N(C)C2=O)c1C(=O)OC	9870043	BGZGKLUATZUMJM-ONJZUOQNSA-N	383.495	2.294	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	17043064	LIYAUHWLYPEMEU-WSUHQFPDSA-N	396.490	2.063	30	40	GEEB	
N#Cc1ccc(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1	6172590	CNGWAQYBAIYQDG-UHFFFAOYSA-N	379.328	2.196	30	40	GEEB	
C(#CCN1CCN(c2ccccc2)CC1)COC1CCN([C@@H]2CCOC2)CC1	1889108538	IBOFSKLTJJZBTE-JOCHJYFZSA-N	383.536	2.082	30	40	GEEB	
O=S1(=O)CCCN1c1cccc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)c1	40154820	MXEYSBCZWMEVAJ-UHFFFAOYSA-N	384.421	2.043	30	40	GEEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101300201	KZTNTBYIVKEAOJ-WPIBOPBSSA-N	381.523	2.010	30	40	GEEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)C1	102180498	KJZORKCOLVWMIU-KGLIPLIRSA-N	382.420	2.189	30	40	GEEB	
CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	102624738	USWPCAYORGDOIJ-WMEZAZGNSA-N	396.534	2.277	30	40	GEEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccccc2F)c1	16152908	MJHBDHAYYCJKKT-UHFFFAOYSA-N	397.453	2.097	30	40	GEEB	
CC1=CC(=O)/C(=C\Nc2cccc(-c3n[nH]c(Cn4cccn4)n3)c2)C(=O)O1	1547200789	FUKATKIDCPFPIA-XNTDXEJSSA-N	376.376	2.042	30	40	GEEB	
CC(=O)Nc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408739909	GILZUOBFZDECRX-YODDIOPGSA-N	380.429	2.411	30	40	GEEB	
CCCCN(C)C(=O)c1ccc(C)c(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	71328637	KSSZZDUTZRZEIX-CVEARBPZSA-N	395.550	2.357	30	40	GEEB	
CN(Cc1ccc(F)c(F)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	32760784	MWCMBQMPUUOSNO-UHFFFAOYSA-N	393.415	2.116	30	40	GEEB	
Cc1c(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccccc2)cccc1[N+](=O)[O-]	101487160	NXZSJWDQLRWLTO-HKWRFOASSA-N	382.405	2.161	30	40	GEEB	
CN1CC[C@H](CNC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)CC1=O	573201361	OWKFOGWULPKHCS-HNNXBMFYSA-N	388.443	2.119	30	40	GEEB	
Cc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)c1	22939893	SPEXAFORMVJATD-STZFKDTASA-N	394.471	2.427	30	40	GEEB	
Cc1nc(N2CCN(C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20573626	UMLPVESNANAJIK-UHFFFAOYSA-N	383.496	2.451	30	40	GEEB	
COc1cccc2c([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c[nH]c12	32102506	BMKLQAQXXPJCOW-LJQANCHMSA-N	391.431	2.391	30	40	GEEB	
COc1cc(/C=N/n2c(C)nnc2S)cc(Br)c1OCC#N	408862472	ZJHKEDPBASTTPK-FRKPEAEDSA-N	382.243	2.431	30	40	GEEB	
CCOC(=O)C1=C(N)[C@@]2(C(=O)Nc3ccccc32)C2=C(CC(C)(C)CC2=O)O1	585145685	ZNZUTOWTNUMEAV-NRFANRHFSA-N	382.416	2.283	30	40	GEEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(c2ccccc2O)CC1	40058421	ZQOUHRYVOGREIP-UHFFFAOYSA-N	381.480	2.401	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1)c1ccc(F)cc1	6445942	URDDJZZAGKGDEP-MRXNPFEDSA-N	391.420	2.474	30	40	GEEB	
COC(=O)C1=C(C(=O)OC)[C@@](C#N)(c2ccccc2)O[C@@]1(C#N)c1ccccc1	4146984	ZROWRPTXENACIZ-SZPZYZBQSA-N	388.379	2.497	30	40	GEEB	
COc1cccc(N/N=C2/C(=O)NN(C)/C2=N\C(=O)c2ccc(Cl)cc2)c1	6056723	UQTLFTFYXAOITJ-OXRQBELGSA-N	385.811	2.332	30	40	GEEB	
COCc1cc(C)nc(N/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1C#N	27497213	VPKDURIMTKHWNP-WSVATBPTSA-N	386.324	2.376	30	40	GEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1	101302451	YDUZXWHRARSSFP-NHYXNVPJSA-N	382.507	2.058	30	40	GEEB	
N#CCSc1ccccc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	5184338	FUJKXIDFZNVSEU-UHFFFAOYSA-N	394.412	2.334	30	40	GEEB	
N/C(CC(=O)NC1CCCCC1)=N\OCc1cc([N+](=O)[O-])cc2c1OCOC2	6888596	HVPSTZYTHCMXJC-UHFFFAOYSA-N	392.412	2.089	30	40	GEEB	
COc1cc(C#N)ccc1OCC(=O)NCc1cc(OC)c(OC)c(OC)c1	7017422	GJOVTLYIOPKLEG-UHFFFAOYSA-N	386.404	2.288	30	40	GEEB	
CC1=[N+]([O-])[C@@](C)(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N(O)C1(C)C	9958542	LQBDFTRTVJIICL-INQNZLQJSA-N	380.361	2.462	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)Cc1nn(C)c(=O)c2ccccc12	27392463	WYKMSXGMDBAXTB-UHFFFAOYSA-N	376.416	2.031	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12C(=O)N(CC)c1ccccc12	10326198	NAVKLFCZAQVZIC-YTEVENLXSA-N	396.443	2.308	30	40	GEEB	
COc1cccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1O	4181182	XDEGXUVDTCWZHA-UDWIEESQSA-N	384.417	2.099	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc4c(c3)OCO4)[C@@]2(C#N)C(=O)O)cc1	218165251	WKJWCXOPDUGGNZ-ZIFCJYIRSA-N	385.397	2.258	30	40	GEEB	
CC(C)(C)OC(=O)N[C@H](CCCCOS(C)(=O)=O)C(=O)OC(C)(C)C	38530101	FMTHTICAZFPPEY-GFCCVEGCSA-N	381.491	2.368	30	40	GEEB	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCN1CCc2ccccc2C1	77197641	YYRVRSQOXNTYDT-VGOFRKELSA-N	376.456	2.393	30	40	GEEB	
C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	101152697	YXDBJVMKRTZGHB-VZVUQDNOSA-N	378.856	2.347	30	40	GEEB	
N#Cc1ccc(NCCNS(=O)(=O)c2cccc(Br)c2)nc1	32911860	VFBIATAFVLQUCT-UHFFFAOYSA-N	381.255	2.106	30	40	GEEB	
N#Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2	35414381	QRTINJGEWVTWOQ-UHFFFAOYSA-N	384.461	2.098	30	40	GEEB	
O=C(Cn1cc(/C=N/n2cnnc2)c2ccccc21)Nc1ccc2c(c1)OCO2	3643067	WAFZUFYLKGFMDT-LIMNOBDPSA-N	388.387	2.482	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C)CC2)c([N+](=O)[O-])c1	4964568	XFPWLZROZUQDPT-UHFFFAOYSA-N	383.474	2.119	30	40	GEEB	
CN1C[C@@H](COCc2ccccn2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	585102654	DZJXOEFEJYMPLK-PGRDOPGGSA-N	382.508	2.462	30	40	GEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302351	KHNXSFWPUXFNJN-SYWZAZHRSA-N	377.491	2.325	30	40	GEEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccc(C)cc1	4503266	AYNSALHPRBRZTQ-YBFXNURJSA-N	393.490	2.329	30	40	GEEB	
Cc1cc(C)nc(N/C(=N/C(=S)NC2CCCC2)NC[C@@H]2CCCO2)n1	18172778	GSMGAWJZJLZTCA-HNNXBMFYSA-N	376.530	2.447	30	40	GEEB	
COc1cccc(NC(=O)C[C@@H]2N=C(N/C(N)=N/c3ccc(C)cc3)N=C2O)c1	22607459	HOKYPEYDSAPYET-INIZCTEOSA-N	394.435	2.263	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)CC(=O)[C@@]3(C)[C@@H]1C2	514288184	UITGVOXJDDHQNX-AIFLCUKTSA-N	378.465	2.262	30	40	GEEB	biogenic,in-vitro
COc1c(C2=CC(=O)C[C@H](OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O	31157475	PHJBAEPUTMLVER-INIZCTEOSA-N	386.356	2.351	30	40	GEEB	biogenic,in-vitro
N#Cc1ccnc(N2CCN(c3cc(C(F)(F)F)nc(C4CC4)n3)CC2)n1	1888843090	FYOOARHRGLEFCD-UHFFFAOYSA-N	375.358	2.361	30	40	GEEB	
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ncccc2C#N)CC1	1888926090	RFVCHXAIBUVHBT-UHFFFAOYSA-N	381.461	2.003	30	40	GEEB	
CC(C)(C)c1ccc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)nn1	1775974073	WBNKEUTYHKNQSK-UHFFFAOYSA-N	378.480	2.440	30	40	GEEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	4898019	BOXVZCRJFHCCIO-LVQVYYBASA-N	398.463	2.429	30	40	GEEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(N)nc(=O)c1[C@@H]2c1ccc2c(c1)OCO2	8995202	KFCCBKOVBDWYMH-CQSZACIVSA-N	380.404	2.281	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314134	DRJLSAQNUJGWNJ-MHXCMXBESA-N	384.498	2.469	30	40	GEEB	
COc1ccc(Br)cc1[C@H]1C2=C(CCCC2=O)Nc2nnnn21	936947	LAURKMGOYUBCMG-AWEZNQCLSA-N	376.214	2.466	30	40	GEEB	
C=CCn1c(SC[C@@H](O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1	32900854	SNSDIRJHUKKBRZ-DZGCQCFKSA-N	397.497	2.331	30	40	GEEB	
CC(=O)Nc1cccc2c1C(=O)C(N(C(C)=O)C(C)=O)=C(Br)C2=O	984398	AKRNYNBMTUFKKD-UHFFFAOYSA-N	393.193	2.026	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317095	IRLMFWJWLVIJQL-PVHMMBIOSA-N	391.518	2.326	30	40	GEEB	
N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2ccc(C(=O)O)cc2)c1=O	14160678	WBCACUINDHZINP-UHFFFAOYSA-N	378.315	2.483	30	40	GEEB	
CCCCN(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1	5643018	MNHVTIODVNTTKJ-HNNXBMFYSA-N	395.550	2.478	30	40	GEEB	
CCCCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	12558739	UQZSQDCJSLYYRK-RGVLZGJSSA-N	388.859	2.333	30	40	GEEB	
COc1ccccc1OCC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1	65614257	ZFMXCPRIYMMHNK-MRXNPFEDSA-N	397.456	2.486	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccccc3OC)C2=O)c1	408538156	YWRWPVQYOOXPFE-YQODDJSKSA-N	381.388	2.174	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1	9926604	FMMGOHVNMXBJFK-HNNXBMFYSA-N	386.835	2.303	30	40	GEEB	
N#Cc1ccc(CNC2(Cc3cc(C(=O)N4CCCCC4)on3)COC2)cc1	67898485	LVLZBPOCEBEIRP-UHFFFAOYSA-N	380.448	2.274	30	40	GEEB	biogenic,in-vitro
COc1ccc(OC)c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1	39570196	VEDPROOIFVKUGL-OAQYLSRUSA-N	393.399	2.225	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(N4CCCC4)n3)CC1)CCC2	1889128189	GGILXZNLPYUKIX-UHFFFAOYSA-N	375.480	2.159	30	40	GEEB	
Cc1cc(C)c(C#N)c(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1	25371419	UAQFVXPNIFXKAO-IBGZPJMESA-N	378.432	2.059	30	40	GEEB	
Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1	16623777	ASGVWROEGPGNIN-HXUWFJFHSA-N	382.464	2.447	30	40	GEEB	
COc1cc(/C=N/Nc2nnn[nH]2)ccc1Oc1ccc([N+](=O)[O-])cc1C#N	16214985	YEVDJNMZAKYAPX-GIJQJNRQSA-N	380.324	2.226	30	40	GEEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cc2noc3ccccc23)CC1	40087061	WTMWPOBFWLKIOJ-UHFFFAOYSA-N	377.404	2.456	30	40	GEEB	
CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)CCC2CCCC2)[C@@H](C#N)C1	79019164	IADGNANONZAQMA-INIZCTEOSA-N	392.500	2.044	30	40	GEEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)c1	102745652	QZEDOCDVPPWQQT-GHNGSUTGSA-N	398.463	2.018	30	40	GEEB	
Cc1c(C#N)c(NC(=O)CN(C)CC(=O)NC(C)C)n(-c2ccccc2)c1C	8706876	JQZZPQMABVKPEG-UHFFFAOYSA-N	381.480	2.361	30	40	GEEB	
CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCC#N	4691143	QJJKJKZWQOLDQK-MDWZMJQESA-N	378.431	2.273	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1	225490333	JPQWXSUGWIKMOQ-SNVBAGLBSA-N	384.870	2.295	30	40	GEEB	
CCCCCc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1	91690396	ZGCGSYCLPWEIOK-UHFFFAOYSA-N	377.448	2.486	30	40	GEEB	
O=[N+]([O-])c1ccc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1	19228399	DKFFGARAMRDSAH-ISVDKXPBSA-N	390.447	2.224	30	40	GEEB	
C=CC/N=c1\sc(C(=O)Nc2ccc(C(=O)OC)cc2)cc(=O)n1CC=C	2728672	WRIOKDFMOVHLBV-VXPUYCOJSA-N	385.445	2.221	30	40	GEEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCC(C)C)C(=O)O)c1	5258982	AKZNAKOATOJBGE-HNNXBMFYSA-N	378.498	2.186	30	40	GEEB	
CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C#N)cc1	2660217	PORXYJRFIQUFSM-UHFFFAOYSA-N	392.459	2.496	30	40	GEEB	
Cc1cccc(C)c1NC(=O)[C@@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/N	104278245	BWJPYULRLZRXOR-IVXBMDAGSA-N	378.432	2.363	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21	9452629	XBQQZLCUZDSRLK-QCKMOMRKSA-N	380.491	2.015	30	40	GEEB	
N#Cc1cnc(Nc2cc(NC[C]3CNCCO3)c(C(F)(F)F)cn2)cn1	1560404606	RTWXIVNCCCYRMZ-UHFFFAOYSA-N	378.338	2.069	30	40	GEEB	
CS(=O)(=O)CC[C@H]1NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O	14197618	MKTJBYSDZMZFDG-GOSISDBHSA-N	397.456	2.080	30	40	GEEB	
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1	7805756	IAIMTICOYCDFMU-NTEUORMPSA-N	381.457	2.317	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101299912	SHFXGGVWNLOSKO-UICBKRPASA-N	381.523	2.154	30	40	GEEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)C(=O)O1	3547012	LFPSPQYCKBXERX-YJJPMGAVSA-N	392.411	2.300	30	40	GEEB	
C=CCN1C(=O)/C(=C\c2ccc(N3CCCCC3)cc2OC)C(=O)NC1=S	409237390	IKLRKQSZPRATQM-VBKFSLOCSA-N	385.489	2.498	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1	12421036	JTOOTRRSSBRASQ-UHFFFAOYSA-N	390.465	2.080	30	40	GEEB	
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2ccc(C#N)nc2)CC1	1888928905	OVWUSCHXYIDAGF-UHFFFAOYSA-N	381.461	2.003	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	102744606	ZXRUVTNIMSYIBY-HVESIFNPSA-N	386.427	2.149	30	40	GEEB	
C=CCNC(=O)NC(=O)COC(=O)CSc1ccc(Br)cc1	8937349	KUEXPDDRVBJVTK-UHFFFAOYSA-N	387.255	2.096	30	40	GEEB	
CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)CC1	58195152	REGDAKXHRGDZMI-KRWDZBQOSA-N	375.494	2.217	30	40	GEEB	
O=C1C(=Cc2ccccc2OCC(=O)N2CCOCC2)C(=O)c2ccccc21	408576157	SFGQJMBJEHZMFW-UHFFFAOYSA-N	377.396	2.387	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1	5408681	XVXHVHTWKBGBJD-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)O)cc1	71284196	ZQYBITIMGDSQRW-UHFFFAOYSA-N	376.390	2.231	30	40	GEEB	
CC1(C)CCN(C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC[S@]1=O	563124046	JYHYCODLNWQYFR-MHZLTWQESA-N	389.456	2.648	30	40	GEEB	
CC1(C)COB(c2c(C(F)(F)F)cnc(N3CCOCC3)c2Cl)OC1	575337922	WUPOVPROABBMPP-UHFFFAOYSA-N	378.587	2.359	30	40	GEEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3cnccn3)C2)c1	5413566	KTAJHIQWBCSDGN-FUHWJXTLSA-N	397.438	2.436	30	40	GEEB	biogenic,in-vitro
COc1ccc(N/N=C2/C[C@@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1	4532178	RZMFFBIAAJKIDF-AEWZPABSSA-N	379.372	2.075	30	40	GEEB	
N#Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1	3352897	ZMQLXTPEVUUJOD-UHFFFAOYSA-N	394.383	2.474	30	40	GEEB	
CCCc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2	6764556	CWQXNHZXNZRFAX-UHFFFAOYSA-N	381.524	2.139	30	40	GEEB	
COc1ccc(/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC	9138524	ZCRWKORGFPQSEW-VCHYOVAHSA-N	394.409	2.096	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	36638769	TVAFKLMOPNJJAL-KYBCUDFBSA-N	396.534	2.338	30	40	GEEB	
CCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	14608308	PTDNPJLHBHBWRC-QFIPXVFZSA-N	396.443	2.452	30	40	GEEB	
COC(=O)C(C(=O)OC)[C@@H](c1ccccc1)[C@@H](C(=O)c1ccccc1)[N+](=O)[O-]	4860402	YMLAXZBQLKQDKF-WBVHZDCISA-N	385.372	2.261	30	40	GEEB	
C=C(C)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	6672023	OFTRAUXCIPFDNP-DZGCQCFKSA-N	382.507	2.355	30	40	GEEB	
CC(C)c1nc(N2CCN(C(=O)CN3CCCC3)CC2)c(C#N)c2c1CCC2	6759881	DDDPXOUEWYXYJJ-UHFFFAOYSA-N	381.524	2.310	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O	12374065	SBLIENPPSOVHKS-HNNXBMFYSA-N	379.464	2.487	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O	12787947	QMEIZUWRXVTUJL-UHFFFAOYSA-N	377.400	2.227	30	40	GEEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1cccc([N+](=O)[O-])c1	36408831	DXQZXJODXIHMCW-UHFFFAOYSA-N	388.405	2.318	30	40	GEEB	
CCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40388398	QHUVDNKHWXYCRY-CQSZACIVSA-N	395.444	2.224	30	40	GEEB	
N#CC[C@@]1(O)CCN(C(=O)N[C@@H]2CCN(c3ccccc3Br)C2)C1	591954929	CXIBJDMWMOVKKS-CXAGYDPISA-N	393.285	2.088	30	40	GEEB	
N#Cc1ccc(CN2C[C@H]3CN(C4=NS(=O)(=O)c5ccccc54)C[C@@H]3C2)cc1	1889022070	LXFGBJJRZJFXAU-ROUUACIJSA-N	392.484	2.071	30	40	GEEB	
Cc1ccn(-c2ccc(N3CCN(c4ncc(C#N)cc4Cl)CC3)nn2)n1	1889145831	ZIHDEMBRVNNEDF-UHFFFAOYSA-N	380.843	2.217	30	40	GEEB	
CCN(CC(=O)NCc1ccc(Cl)cc1)CC(=O)NC1(C#N)CCCC1	3419597	ZDHGTSBKVIXFBZ-UHFFFAOYSA-N	376.888	2.231	30	40	GEEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	8777484	CRMYAVDAAKVPSF-OAHLLOKOSA-N	393.428	2.203	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1cccs1	9411170	AFVJXQNWOSSYII-MRXNPFEDSA-N	391.420	2.474	30	40	GEEB	
Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)c2ccccc2C(=O)O)n1	14608425	CYBIHNCLXDVTOT-UHFFFAOYSA-N	376.376	2.410	30	40	GEEB	
C=CCOc1ccc(/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1	5372109	MKAVTSKGVQOWMI-RAXLEYEMSA-N	385.488	2.340	30	40	GEEB	
COc1ccc(CNC(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cc1	1889175238	MZRNYYWSCIDQMD-HKUYNNGSSA-N	377.448	2.382	30	40	GEEB	
O=C([C@H]1[C@H](c2ccccc2F)NC(=S)N[C@@]1(O)C(F)(F)F)C(F)(F)F	56054873	ZPKMSZMUJLHVSB-FYBVGQRMSA-N	390.280	2.343	30	40	GEEB	
COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	102589895	PJYWHNQHJCJITE-WMEZAZGNSA-N	396.534	2.338	30	40	GEEB	
Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccc(Cl)cc2)c(O)c2ccccc21	100353794	LIRGXTNFENASGU-UHFFFAOYSA-N	395.806	2.200	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1	8166647	LDMNBBHPWJEYMF-UHFFFAOYSA-N	389.864	2.358	30	40	GEEB	
COc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1OC	36772799	AZCOZHPWSNFFFS-OAQYLSRUSA-N	393.399	2.225	30	40	GEEB	
C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc(O)cc1=O	13116030	JVGCRTSUGRPDOR-UHFFFAOYSA-N	375.494	2.312	30	40	GEEB	
COc1cc(C#N)c(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC	4689998	QLQMAJSHKCIUTO-UHFFFAOYSA-N	391.430	2.279	30	40	GEEB	
C=CCN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101225059	GAOXBPQNSSAYMA-KRGDBVFUSA-N	384.910	2.166	30	40	GEEB	
Cc1cc(C)nc(N/C(=N/C(=S)NC2CCCC2)NC[C@H]2CCCO2)n1	18172780	GSMGAWJZJLZTCA-OAHLLOKOSA-N	376.530	2.447	30	40	GEEB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O	12949550	ACMQABASMZCFPH-UHFFFAOYSA-N	392.375	2.069	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cccc(C#N)c2)s1	45217023	MHZURRYZPDRWSY-INIZCTEOSA-N	389.502	2.398	30	40	GEEB	
CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5243359	USWPCAYORGDOIJ-CSIMIJJJSA-N	396.534	2.277	30	40	GEEB	
C=CCOc1ccc(C(=O)N2CCC(O)(c3cnc(OC)nc3OC)CC2)cc1	12142997	FOOQMHRMEJUUJX-UHFFFAOYSA-N	399.447	2.182	30	40	GEEB	
C=CCn1cc(CN2[C@H]3CC[C@H]2c2cnc(N4CCOCC4)nc2C3)c(C)n1	257319409	VSHYIFMALMVVFP-PXNSSMCTSA-N	380.496	2.266	30	40	GEEB	
C=CCn1c(C)cn2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12	4251023	JBBNGNKWZZTYBW-UHFFFAOYSA-N	377.448	2.309	30	40	GEEB	
N/N=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1	6576522	ZEWKEPCUNIRPFL-TZIWFACNSA-N	398.831	2.491	30	40	GEEB	
C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	30810145	MIYODGXOOHQUSE-UHFFFAOYSA-N	386.473	2.398	30	40	GEEB	
CCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c2ccccc2c1=O	8806692	NWTSLYMMPBHARQ-CYBMUJFWSA-N	390.399	2.472	30	40	GEEB	
CC(C)=NOCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O	4602408	IVRDRSNUZVAUSJ-UHFFFAOYSA-N	380.404	2.458	30	40	GEEB	
CNC(=S)N/N=C\c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1	409215894	GGOLSLCEMGREPR-NHDPSOOVSA-N	384.461	2.218	30	40	GEEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)OCC)c(Br)c1	6205746	VPAUKMQUAKQQBN-CAOOACKPSA-N	388.287	2.209	30	40	GEEB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)COc1ccccc1C#N	3459098	DAIUFKGPRBBISC-UHFFFAOYSA-N	377.322	2.451	30	40	GEEB	
COc1ccccc1C(=O)/C=C1\Nc2cc3c(cc2NC1=O)n(C)c(=O)n3C	4821936	BSFJHDJOVHJRSO-UVTDQMKNSA-N	378.388	2.016	30	40	GEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302355	KHNXSFWPUXFNJN-IUTYPILCSA-N	377.491	2.325	30	40	GEEB	
O=C1C[C@@H]2[C@H]3[C@H]4[C@H]5[C@H](C=C[C@@H]5[C@@H]5/C(=N/NS(=O)(=O)c6ccccc6)C[C@@H]2[C@H]45)[C@H]13	104291320	UQMGUOLDODRTPZ-PRJGFYBHSA-N	394.496	2.470	30	40	GEEB	
N#CC1(NC(=O)CN2CCC(NC(=O)CCc3ccccc3)CC2)CCCC1	47895038	LAOSGCCIUNYIKX-UHFFFAOYSA-N	382.508	2.152	30	40	GEEB	
N=C(N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1nonc1N	1899199	XWJGWDJABPMUFZ-NGYBGAFCSA-N	375.732	2.422	30	40	GEEB	
COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1	3429282	YNRPFAZWWAIWNS-UHFFFAOYSA-N	397.387	2.351	30	40	GEEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N\CC(C)C)NC1=O	3592370	MXQWUUKFKNQEQR-ZDUSSCGKSA-N	380.426	2.176	30	40	GEEB	
COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2Br)S1	7882747	MSXHKVLQUXGJCL-LLVKDONJSA-N	386.271	2.012	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	118933048	FQWLSWNUHFREIQ-DZDRLISQSA-N	376.493	2.028	30	40	GEEB	
COc1cc(C[C@@H](CO)CNc2cc(N)c([N+](=O)[O-])c(C#N)c2)cc(OC)c1	572212805	ZOIVVQPIUNCRSK-CYBMUJFWSA-N	386.408	2.329	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(CC[C@H](CNC(=O)c4ccncc4)CO3)C2)c1	575404111	MKCVFBKNLWMVMD-QGZVFWFLSA-N	390.443	2.004	30	40	GEEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(C#N)cc1[N+](=O)[O-]	8777279	XYOMLISQIISTSS-UHFFFAOYSA-N	395.419	2.378	30	40	GEEB	
C=CCOc1ccccc1/C=c1\sc2nc(=O)c(-c3ccccc3)nn2c1=O	33162093	MLRDGNBMIMQOPJ-LGMDPLHJSA-N	389.436	2.291	30	40	GEEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)ccc1OCC#N	6960613	OZTIZRIOZQTOIY-ZROIWOOFSA-N	376.390	2.197	30	40	GEEB	
CN(C)S(=O)(=O)c1cccc(N/C(S)=N\N=C\c2cccc(O)c2)c1	13878628	ZRSAVKRTSKDRLT-GZTJUZNOSA-N	378.479	2.374	30	40	GEEB	
CC(=O)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5516651	ZPJZNVUXPMEGSV-WTIYMYMHSA-N	380.491	2.147	30	40	GEEB	
CCN(CC)C(=O)COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1	5607341	NSPWHBRWMARFHN-UHFFFAOYSA-N	384.461	2.135	30	40	GEEB	
Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)C(C)C	15338975	VBQXSZXUZKSIFS-RXVVDRJESA-N	387.480	2.347	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1	2264025	KHOAFNPCKIROAD-UHFFFAOYSA-N	396.432	2.381	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1	29231358	BSUOUEBJDSLKMU-UHFFFAOYSA-N	398.532	2.044	30	40	GEEB	
N#Cc1ccc(CNC(=O)[C@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)cc1	58310910	LCBVPCLJJBMZMV-QGZVFWFLSA-N	377.400	2.208	30	40	GEEB	
COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1	21696172	LFUKXZQYLNJLTA-UHFFFAOYSA-N	385.332	2.279	30	40	GEEB	
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CC#N)cc2)cc1[N+](=O)[O-]	224779782	UNGLWHVNVMLCSE-UHFFFAOYSA-N	389.389	2.249	30	40	GEEB	
NC(=O)COc1ccc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1	96505722	XOPRNAGVIMYZJE-MTJSOVHGSA-N	383.429	2.016	30	40	GEEB	
CN(C)C[C@@H]1COC2(CCCC2)CN1S(=O)(=O)Cc1ccc(CC#N)cc1	585094355	OCMGEASWJPILLP-LJQANCHMSA-N	391.537	2.158	30	40	GEEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c1	40050232	JCCHMVRJOZNMJJ-KRWDZBQOSA-N	384.432	2.244	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1C	102523458	IKUQUAZQLYPXGY-WOOAAIBNSA-N	395.459	2.382	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@@H](/C=C/c2ccccc2)C(OC)(OC)C1(OC)OC	721512	KKGGNFRPXOFJLG-JXPOREOESA-N	375.421	2.381	30	40	GEEB	
C#CCOc1ccc([N+](=O)[O-])cc1[C@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O	12372104	IACAEVTWZVYGBW-UHFFFAOYSA-N	383.364	2.261	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1)C1CC1	101315163	WVQJOCRKNDFSAA-INGRWJPNSA-N	388.873	2.491	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1	101303049	VBNAMHIERXFFRT-GGNAOWBESA-N	384.910	2.347	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	32508356	TVAFKLMOPNJJAL-SHRMWOLDSA-N	396.534	2.338	30	40	GEEB	
CCOC(=O)/C(=N/Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(C)=O	100844910	JEDDHRLLATYMHE-LDADJPATSA-N	398.437	2.330	30	40	GEEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3ccc(F)cc3)C(O)=N2)cc1	22607426	NOAAJQHHGVIAEV-HNNXBMFYSA-N	382.399	2.393	30	40	GEEB	
COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C#N)c(C)n1C	2283429	VOZNGRHMRNVXJG-UHFFFAOYSA-N	387.308	2.061	30	40	GEEB	
C[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12813294	KRINLGUSKQVDJK-HNNXBMFYSA-N	375.494	2.360	30	40	GEEB	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C	8706155	HEATXXTYBZFRFF-HNNXBMFYSA-N	392.463	2.196	30	40	GEEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NC)c2)c1C	3542800	POVSJTOCXPFZQX-UHFFFAOYSA-N	390.461	2.239	30	40	GEEB	
CCOC(=O)C1=NN(c2ccccc2)/C(=N\Nc2ccc3c(c2)OCO3)C1=O	5444383	IWPVTRZFRDTEJL-UZYVYHOESA-N	380.360	2.149	30	40	GEEB	
C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1	9138078	QZAIURPFJOJTJJ-HXUWFJFHSA-N	384.524	2.014	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCCC(C)C)nnc12	3599464	QVICAICTDGBWSD-UHFFFAOYSA-N	385.493	2.485	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2	4291633	GKZYIAQUGGPEFM-MRXNPFEDSA-N	390.443	2.156	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](OCCO)c1cccs1	575619505	GFGDIZORMSFXRP-CQSZACIVSA-N	393.852	2.078	30	40	GEEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	4894817	UYXDIWJSYUMJLR-VXLYETTFSA-N	388.405	2.380	30	40	GEEB	
CCCCCCCC(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	102787941	SYCBLOYBFTUMSM-UHFFFAOYSA-N	381.498	2.106	30	40	GEEB	
CCN(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(F)cc1	12728240	JDLBXBIBHJLHJZ-UHFFFAOYSA-N	375.425	2.371	30	40	GEEB	
COc1ccc(CCNC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1OC	20113720	CZBAPYUZIABACC-UHFFFAOYSA-N	394.427	2.263	30	40	GEEB	biogenic
CCOC(=O)C1=NN(c2ccccc2)/C(=N\Nc2ccc3c(c2)OCCO3)C1=O	100890771	IDJYOWRIZVGPAR-QOCHGBHMSA-N	394.387	2.192	30	40	GEEB	
COc1ccccc1[C@H](C#Cc1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O	9133937	ALRPKQYJWPSZFJ-KRWDZBQOSA-N	376.412	2.497	30	40	GEEB	
C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2ccc(OCCC)cc2)c1	58051203	WYHQLNJXKXHXPK-UHFFFAOYSA-N	386.473	2.398	30	40	GEEB	
CCO/C=N/n1c2nc3ccccc3nc2c2c(=O)n(C[C@@H]3CCCO3)cnc21	2247342	HGIPBFAWVRFYJT-AEOXGOBCSA-N	392.419	2.301	30	40	GEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O	409405238	NRTYWJIBYFLLNQ-TXFQPVFDSA-N	391.221	2.304	30	40	GEEB	
COC(=O)[C@H]1C=CCN1C(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19592466	DMKFLJWWJPOFMA-OAQYLSRUSA-N	398.422	2.221	30	40	GEEB	
N#Cc1cccc(N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1	1775973022	CQIIJQLXVBOVCP-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)NCc1cccc(C(F)(F)F)c1	3359342	SWHIHGPIJGUCCY-UHFFFAOYSA-N	397.378	2.172	30	40	GEEB	
C=CCN1C(=O)/C(=C/N[C@H](CC)Cc2c[nH]c3ccccc23)C(=O)NC1=S	6160350	SVRBEFGOEQGXMW-RGHBXIHOSA-N	382.489	2.392	30	40	GEEB	
C/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	14723280	HNVJWWBKFFDQAA-PRKMECOTSA-N	386.400	2.298	30	40	GEEB	biogenic,in-vitro
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)C1	102180502	KJZORKCOLVWMIU-KBPBESRZSA-N	382.420	2.189	30	40	GEEB	
COc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1	4046080	OWQUXFVQYGOYMV-BLXMRYOQSA-N	388.427	2.306	30	40	GEEB	biogenic
N#Cc1ccc(C(=O)N2C[C@]3(F)CN(c4cccc(C#N)c4)C(=O)[C@]3(F)C2)cc1	306135381	OPKJCXDYYUJZKX-LEWJYISDSA-N	392.365	2.349	30	40	GEEB	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OCC(=O)OC(C)C	36612281	NIKXSAUMGQKCJK-SFHVURJKSA-N	376.409	2.243	30	40	GEEB	
CC[C@H](C(=O)/N=C(/N)Nc1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O	18116774	AEIWCNLPEWHVOD-CQSZACIVSA-N	391.387	2.156	30	40	GEEB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(C#N)cc1	9154062	IMUICUYJSDSJSV-UHFFFAOYSA-N	376.390	2.163	30	40	GEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1	16737461	PULOTTXPKJJELE-SFHVURJKSA-N	396.399	2.078	30	40	GEEB	
N#Cc1c(CCCNS(=O)(=O)c2ccccc2)nn(-c2ccc(F)cc2)c1N	32911910	FPVQUCYVCHSXHK-UHFFFAOYSA-N	399.451	2.376	30	40	GEEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)N1	71281583	VQLBTBYNVQPQIQ-FPQGOQEYSA-N	399.838	2.155	30	40	GEEB	
CC(C)Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	57486097	RULICKGCZDKOAY-UHFFFAOYSA-N	382.445	2.391	30	40	GEEB	
Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1	9155468	VACNNSBQSQXJHS-UHFFFAOYSA-N	384.461	2.240	30	40	GEEB	
COc1ccccc1[C@@H](NC(=O)[C@H](C#N)c1nc(C)cc(C)n1)c1nccn1C	95453882	ZJWRMZLYODJGHC-SJLPKXTDSA-N	390.447	2.349	30	40	GEEB	
CCN1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	19527884	VHKFRABCNGUGAB-UHFFFAOYSA-N	385.471	2.445	30	40	GEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)c1	16956602	GTWRMBARSLRQSN-SFHVURJKSA-N	381.432	2.230	30	40	GEEB	
C[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)N1CCN(c2ccccc2)CC1	32440618	DZHQHEIGMVEAJI-KRWDZBQOSA-N	384.505	2.047	30	40	GEEB	
COc1cc(CC(=O)OCC(=O)Nc2ccccc2C#N)cc(OC)c1OC	3217609	YFIAGIRIQZTPEP-UHFFFAOYSA-N	384.388	2.308	30	40	GEEB	
N#Cc1ccsc1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1	21904067	ALVXMIKNJMPLON-UHFFFAOYSA-N	398.488	2.495	30	40	GEEB	
COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)cc1OC	40283885	NTOSXZZPCSXOEY-SFHVURJKSA-N	398.419	2.030	30	40	GEEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OCC	408913521	VIKMKSTVIMQUQM-RVDMUPIBSA-N	384.457	2.082	30	40	GEEB	
CCOC(=O)[C@@H](C(C)=O)[C@@H](C(=O)OCC)/C(C)=N/NC(=S)c1ccccc1	670421292	OGPPXKTZQVEYOQ-BXRKRMDBSA-N	392.477	2.275	30	40	GEEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nc2ccccc2c1=O	2646619	PVAHCXYHCPVQSP-UHFFFAOYSA-N	377.429	2.437	30	40	GEEB	
N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@H]2c1ccc(OCc2ccccc2)cc1	100205212	YCTIMKSFVNOLLE-SESVDKBCSA-N	386.411	2.454	30	40	GEEB	
NC(=S)/C(=N/Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCOCC1	4468945	REKGAKHVEXEPMI-NHDPSOOVSA-N	394.806	2.272	30	40	GEEB	
C/N=C1/S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C(=O)N1C	408929069	GUMKJSTUSCAGSW-BTSHEXGNSA-N	385.239	2.444	30	40	GEEB	
Cc1ccc(S(=O)(=O)NCC/C(O)=N/S(=O)(=O)c2ccccc2)cc1C	84180886	KVKKWIRPPNKZRD-UHFFFAOYSA-N	396.490	2.317	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cc(Br)cs2)C1	225802648	WGMGYZSWEAFBIB-SNVBAGLBSA-N	379.239	2.466	30	40	GEEB	
CCOC(=O)c1ccc(/N=C/c2c(O)[nH]c(=O)n(-c3ccc(F)cc3)c2=O)cc1	101649163	DTBLQXRPLFCGBB-SSDVNMTOSA-N	397.362	2.298	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccccc2OC)n(C)c1=O	4249437	BNCUVYRKUPGXBD-AWEZNQCLSA-N	395.463	2.269	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O	4249362	RLUZJQMSRSDNKE-UHFFFAOYSA-N	381.436	2.023	30	40	GEEB	
Cc1[nH]c(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1C(=O)OC(C)C	7413249	GSRWRBLVEDSBGM-IBGZPJMESA-N	377.441	2.408	30	40	GEEB	
CC[C@@H](C)c1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1	98072268	PLTAZDNDCZORBC-QGZVFWFLSA-N	379.526	2.437	30	40	GEEB	
COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1OC	24209421	OTQUKLSRBGBYIS-UHFFFAOYSA-N	396.403	2.446	30	40	GEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	408576631	XXAKOFFIZOZCRD-WXOSOQMESA-N	377.400	2.267	30	40	GEEB	
C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	20795587	YWNDPKDKGQOYAC-RCDICMHDSA-N	388.427	2.303	30	40	GEEB	
CCCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C	8386824	PZFGYZPCFHBMRP-UHFFFAOYSA-N	396.513	2.439	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	13004711	BHCAPLFMDOOOPS-KRWDZBQOSA-N	398.371	2.174	30	40	GEEB	
COc1cc(N[C@H](C)CCC/N=C(\N)N/C(N)=N\C(C)C)c2ncccc2c1	1685366	GKJDCXZGSBRDLQ-CQSZACIVSA-N	385.516	2.451	30	40	GEEB	
COC(=O)[C@@]1([C@@H]2CCCCCCCCCCC2=O)NC(=S)NC(=O)[C@@H]1C#N	6384954	JLIUYDYLHQERKV-TYILLQQXSA-N	393.509	2.142	30	40	GEEB	
Cc1nn(C/C(N)=N\OC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-]	20607987	HFDINDKBZYXLKL-UHFFFAOYSA-N	375.429	2.440	30	40	GEEB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CNc1ccc(C#N)cc1	67707829	ZZJLYIULVWPOTL-UHFFFAOYSA-N	394.431	2.229	30	40	GEEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1	214688768	NZUWGVJQLXFIOU-FOWTUZBSSA-N	388.445	2.147	30	40	GEEB	
C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409148954	UZECRYLPKOXLOK-KRWDZBQOSA-N	383.400	2.171	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OCC	11907225	RPZPKWWWUBSXCB-VWJITQGSSA-N	382.507	2.487	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1F	13687082	YZKCTJSQXUDLMR-SFHVURJKSA-N	399.422	2.369	30	40	GEEB	
CC[C@H]1CS/C(=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)N1	8481857	CMJWJPVQZPTRLO-NSHDSACASA-N	389.930	2.463	30	40	GEEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2cc(OC)c(OC)cc2OC)cc1	3362553	XVXHXNDHHQSLDQ-XDHOZWIPSA-N	394.449	2.424	30	40	GEEB	
Cc1ccn(-c2ccc(N3CCN(c4nc5c(cc4C#N)CCC5)CC3)nn2)n1	1889168624	YLAPEHRCERXIJD-UHFFFAOYSA-N	386.463	2.053	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	102537898	KEKKVJVBJOLKND-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
CCc1ccc([C@@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1	9926792	ATXSVDWQEXVEAU-QGZVFWFLSA-N	380.444	2.212	30	40	GEEB	
CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2cccc(C#N)c2)c1	57279552	OWKBOCCAFWHPQH-UHFFFAOYSA-N	384.421	2.041	30	40	GEEB	
N=C(N/N=C\c1ccccc1[N+](=O)[O-])C(=N)N/N=C\c1ccccc1[N+](=O)[O-]	104369007	XUFCVJOCAYQRKJ-QJUDHZBZSA-N	382.340	2.005	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccsc3)CC2)cc1	12995582	MWFIXUNQQYJRKT-ZZXKWVIFSA-N	387.486	2.166	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c([N+](=O)[O-])cc1OC	408724884	MQXVTGQIFHHOPT-BMCKGRFBSA-N	385.376	2.143	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)O	85210632	QSVBUQTYFQFEHC-FGVNNXKRSA-N	396.430	2.367	30	40	GEEB	
CN(C)/C=C(\C(=O)C(F)(F)F)c1nnnn1-c1ccc(Br)cc1	33376615	CQSIKSZGAGTGPD-JXMROGBWSA-N	390.163	2.459	30	40	GEEB	
N#Cc1ccc(C(=O)N2CC[C@H](COc3ccc4nnc(C5CC5)n4n3)C2)cc1	1888913325	OPQXRPFPDMWUII-HNNXBMFYSA-N	388.431	2.414	30	40	GEEB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1NC(N/N=C\c2ccccc2)=NC1=O	61721332	CJDLHPGFFYIIOT-ZGFXFUDXSA-N	399.838	2.155	30	40	GEEB	
C=CCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1nc2c(s1)CCCC2	60387896	MUGSRWDOWWMPSW-UHFFFAOYSA-N	388.493	2.406	30	40	GEEB	
COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1	18119937	CSTULWDXJNUOOL-UFFVCSGVSA-N	386.477	2.497	30	40	GEEB	aggregator
COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	4548669	DSMCVJNGBHTKCU-AWEZNQCLSA-N	375.372	2.478	30	40	GEEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)ccc1O	5754157	WCZRGRAFBGARME-XVNBXDOJSA-N	397.343	2.376	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc([N+](=O)[O-])cc1	15887133	XAAJYBYRILNKDC-UHFFFAOYSA-N	388.405	2.318	30	40	GEEB	
CN(C)c1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	19961581	CTWLNNYAAKOPQH-HOTGVXAUSA-N	392.463	2.050	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101104065	UUVNNQNWWCJGFJ-NWKFZWBHSA-N	389.296	2.070	30	40	GEEB	
CC(=O)c1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101258580	ZPJZNVUXPMEGSV-MPOGACDISA-N	380.491	2.147	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3cc([N+](=O)[O-])ccc3O)C(=O)NC2=S)cc1	408752664	JDHJDHAKDDZSEY-ATDWHHCWSA-N	398.400	2.375	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	36638611	NKGOSEGNIYKFPW-LVPBBDOJSA-N	382.507	2.343	30	40	GEEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)COc1ccccc1)OCO3	35311322	VTKCCLQSMDMILU-UHFFFAOYSA-N	390.399	2.442	30	40	GEEB	
CCN1C(=O)C(=NNC2=C(C)[C@H](C)[C@H](c3ccccc3)C2=O)C(=O)N(CC)C1=O	1554504434	LFRWVIZDUIKXBY-SWLSCSKDSA-N	396.447	2.039	30	40	GEEB	
CN(C)/C=C(/C(=O)C(F)(F)F)c1nnnn1-c1ccc(Br)cc1	35073523	CQSIKSZGAGTGPD-YFHOEESVSA-N	390.163	2.459	30	40	GEEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O	4514597	BQYLSJWXIOSTAQ-LJQANCHMSA-N	393.390	2.256	30	40	GEEB	
COC(=O)[C@H]1C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@H]1C(=O)OC	17162693	QZOREXFAIPRVST-BHHOVCGDSA-N	394.340	2.033	30	40	GEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224751831	YTISYMFNQXJVCB-UHFFFAOYSA-N	389.389	2.029	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2cc(F)cc(F)c2)CC1	244955826	GBILDUCAARPSDY-HDJSIYSDSA-N	394.403	2.295	30	40	GEEB	
C=CCOc1c(Br)cc([C@@H]2CC(=O)N=C3N=CNN32)cc1OC	409379122	UKXOURZFVVZNPD-NSHDSACASA-N	379.214	2.198	30	40	GEEB	
C(#CCN1CCN(c2ccccc2)CC1)COC1CCN(C2CCOCC2)CC1	1889108825	ZGPXIMYEIDNOGZ-UHFFFAOYSA-N	397.563	2.472	30	40	GEEB	
C=CCOc1ccc(/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc1	6562688	MKAVTSKGVQOWMI-JLHYYAGUSA-N	385.488	2.340	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2OCCO)cc1	3137197	PIAOOFXGNRYVIL-KRWDZBQOSA-N	383.429	2.348	30	40	GEEB	
CCN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cc(=O)n(C)c(=O)[nH]1	13847999	VYQRDMGSWRBLAE-YBFXNURJSA-N	383.364	2.102	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1	5408700	RBNJLZNHNYAAFK-GHNGSUTGSA-N	381.432	2.074	30	40	GEEB	
Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C[C@@H]1CCCO1	7534669	GEIMGSDOSSHUIH-INIZCTEOSA-N	384.392	2.108	30	40	GEEB	
Cn1nc(C2CCN(c3nc4c(cc3C#N)CCCC4)CC2)n(C2CC2)c1=O	1888866608	GMPMWOWUVUMKFJ-UHFFFAOYSA-N	378.480	2.446	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1ccccc1)c1nccn1C	32841821	DOOFBSBCXRUHLQ-HXUWFJFHSA-N	389.459	2.435	30	40	GEEB	
CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	870889	UJXOODLVLGNYRA-LJQANCHMSA-N	388.464	2.092	30	40	GEEB	
O=C1CCCC2=C1[C@@H]([C@@H]1CC=CCC1)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673887	YCNGXWDMRAZQKW-CZUORRHYSA-N	382.464	2.479	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314129	DRJLSAQNUJGWNJ-DBOZTHHTSA-N	384.498	2.469	30	40	GEEB	
Cc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	13070893	DPOZHDVTSFNWFT-UHFFFAOYSA-N	387.461	2.483	30	40	GEEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	4812067	IARLRNWNOALTBP-OWCLPIDISA-N	397.479	2.003	30	40	GEEB	
C#CCNC(=O)CC(=O)N(C)[C@@H]1CCCN(C(=O)c2ccccc2C(C)C)C1	1615611067	JBHPROBJLIBVMZ-QGZVFWFLSA-N	383.492	2.013	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	5425901	XSULBANZPFBFGZ-ZQFZRKHZSA-N	396.490	2.063	30	40	GEEB	
COC(=O)[C@]1(OC)C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1c1ccccc1	5445658	SFTIAGMWTXCJEP-OAQYLSRUSA-N	397.383	2.253	30	40	GEEB	
C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](CC(=O)O)C(=O)O)C1=O	4745716	MXASAHLXVYVTHA-LFTLCWSBSA-N	393.442	2.381	30	40	GEEB	
COc1ccccc1[C@H](NC(=O)[C@@H](C#N)c1nc(C)cc(C)n1)c1nccn1C	95453881	ZJWRMZLYODJGHC-WMZOPIPTSA-N	390.447	2.349	30	40	GEEB	
O=c1[nH]cc(/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)cc1Cl	54422363	YVJXTDZTPDHSCS-UHFFFAOYSA-N	391.630	2.484	30	40	GEEB	
CCCCn1c(N/N=C/c2ccc(OCC)cc2)nc2c1c(=O)n(C)c(=O)n2C	12551608	RJZVZYZTDBPRMH-FYJGNVAPSA-N	398.467	2.079	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5323887	LJWGUIXGRDYBRM-LHANULRTSA-N	395.550	2.400	30	40	GEEB	
C[C@@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1	5239212	OSLHOPISHWNEHA-UKRRQHHQSA-N	381.388	2.070	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@H](/C=N\Cc3ccccc3OC)C2=O)c1	408538153	YWRWPVQYOOXPFE-IXGURIBZSA-N	381.388	2.174	30	40	GEEB	
O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@H](CC(=O)c2ccccc2)S1	16737613	AZYAGVZWMNZQMS-HNNXBMFYSA-N	378.413	2.203	30	40	GEEB	
Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C	1775973032	DMELWFRDNLOVNG-UHFFFAOYSA-N	385.493	2.091	30	40	GEEB	
COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	1889136	MXTLSJUGQICLEK-MSUUIHNZSA-N	393.355	2.258	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	32508400	JDWCACXJUCVHIU-YTRIFDNDSA-N	382.507	2.487	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3CCc2ccccc2)n(C)c1=O	4249344	QQDVRUFRQFTUKZ-MRXNPFEDSA-N	393.491	2.172	30	40	GEEB	
C#CCn1/c(=N/C(=O)Cc2ccccc2)sc2cc(S(C)(=O)=O)ccc21	100875486	FFAHCFSKROAXSE-VXPUYCOJSA-N	384.482	2.410	30	40	GEEB	
COc1c(Br)cc(Br)cc1/C=N/Nc1nn[nH]n1	6453515	MPRNMSHCKHKVFA-UUILKARUSA-N	376.012	2.179	30	40	GEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1	1317136	CHJNOUGNUNQZAH-OAHLLOKOSA-N	389.404	2.177	30	40	GEEB	biogenic
CC(C)N1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409127941	IDJJVKFZLZZQKV-ZROIWOOFSA-N	397.478	2.400	30	40	GEEB	
Cc1occc1-c1nnc(SCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)o1	95460208	HMBCHNPTFSDMOP-HNNXBMFYSA-N	389.481	2.423	30	40	GEEB	
N#CC[C@@]1(O)CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)C1	592837015	HIHBOVAKNBVELY-MRXNPFEDSA-N	375.226	2.330	30	40	GEEB	
O=C(CN1CCOC(=O)C1)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	72343225	LALRPZCOFIPNEQ-UHFFFAOYSA-N	391.471	2.264	30	40	GEEB	
CC(C)(C)OC(=O)N1CCCC[C@H]1/C(N)=N/OCc1ccc(C(N)=O)cc1	40158255	AMIQANFYTSGQKO-HNNXBMFYSA-N	376.457	2.364	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3ccco3)nnc12	3246007	ZZFOAFKLZBSTKE-UHFFFAOYSA-N	395.444	2.232	30	40	GEEB	
C=CCNC(=O)CN1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1	35308063	ACIILSSPCFCVDZ-UHFFFAOYSA-N	397.500	2.368	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	105350920	LIYAUHWLYPEMEU-AWRTZYBYSA-N	396.490	2.063	30	40	GEEB	
COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	1889132	ZVPYUTKWGVZZRX-MSUUIHNZSA-N	393.355	2.258	30	40	GEEB	
CCc1ccc(C(=O)/C(=C(\S)NCCN2CCOCC2)[n+]2ccccc2)cc1	3304652	MTCQSYBXBSOPQW-UHFFFAOYSA-O	398.552	2.397	30	40	GEEB	
CCCn1nc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O	3343799	WCFJTXPWULWYRM-UHFFFAOYSA-N	390.399	2.474	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(C)c(C(=O)O)s1	45774685	VOSCEPUKQUQAMY-UHFFFAOYSA-N	380.447	2.471	30	40	GEEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCCCN3CCCC3=O)C(=O)O[C@@H]1C2	4084928	CJEKKUBDDHSHLX-MEILYROSSA-N	390.524	2.116	30	40	GEEB	biogenic
COC(=O)c1cc(NC(=O)CSc2ncc(C#N)c(N)n2)ccc1Cl	4935418	YZGYGZZCWOQWGP-UHFFFAOYSA-N	377.813	2.101	30	40	GEEB	
NC(=S)N/N=C/C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1	33862675	WBOTVEDWFFIFQY-LRTDHGKOSA-N	387.465	2.177	30	40	GEEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1	12979149	KWXFXJZPLMUZBC-KRWDZBQOSA-N	379.460	2.474	30	40	GEEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	9138521	HJWXJBHBAMRCLG-FRKPEAEDSA-N	399.772	2.250	30	40	GEEB	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC#N)c(OCC)c1	408986622	RPBAQEMAWLQOGX-MRXNPFEDSA-N	375.450	2.344	30	40	GEEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2N2CCOCC2)c(F)c1	7092030	VJYVRUBFAITWLU-UHFFFAOYSA-N	383.379	2.329	30	40	GEEB	
CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(C#N)cc2)c1	57279489	HIWXRUXHBBQLHU-UHFFFAOYSA-N	384.421	2.041	30	40	GEEB	
COC(=O)c1ccc(COc2ccc(/C=N/Nc3nnc(C)c(=O)[nH]3)cc2)cc1	6508025	WXQSBPCNDXPGRS-SRZZPIQSSA-N	393.403	2.285	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@@H](COc3ccc(C4CC4)nn3)C2)cc1	1888888376	HRQPNMZXVHTRAD-OAHLLOKOSA-N	384.461	2.315	30	40	GEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)s1	102485974	ZNSSNINYFDWFIG-DPEHCCBOSA-N	386.477	2.138	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1	102737432	ZOYHOWFHNAGOAH-SELCWUDQSA-N	398.463	2.018	30	40	GEEB	
Cc1ccccc1NC(=O)C/C(N)=N/OC(=O)[C@H]1CCCN1C(=O)c1ccco1	14074950	SCWPBUAPVPRIHY-OAHLLOKOSA-N	398.419	2.037	30	40	GEEB	
COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	4548666	DSMCVJNGBHTKCU-CQSZACIVSA-N	375.372	2.478	30	40	GEEB	
CSc1nc(C2CC2)cc(C(=O)N2CCN(c3ncccn3)CC2)c1C#N	14237722	CDURPGJIFDRGKD-UHFFFAOYSA-N	380.477	2.305	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/c3cccc(C(C)=O)c3)C2=O)cc1	4738598	LDMKPKWXAJZDHT-RYFGYPJOSA-N	379.372	2.499	30	40	GEEB	
Cn1ncc2c(=O)n(CCC(=O)Nc3ccccc3SCCC#N)cnc21	95953513	AWVQYMMLHCXFLK-UHFFFAOYSA-N	382.449	2.165	30	40	GEEB	
C#CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2c3ccccc3ccc21	100893878	QOMHGESHCCQQBS-MRCUWXFGSA-N	377.425	2.066	30	40	GEEB	
N#CCOC(=O)[C@@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12	3302899	CLVBMCZOPIGILB-WFASDCNBSA-N	381.251	2.406	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CC1	101304106	QEQWEPSMAXYXFG-GGNAOWBESA-N	384.910	2.347	30	40	GEEB	
C=CCn1c(C)nn(CN2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1=S	28068468	PBJNPEGOJYAXSR-UHFFFAOYSA-N	393.538	2.179	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	5377410	DLNYDZSUVYCYMQ-VWJITQGSSA-N	398.506	2.105	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)C1=O	4689672	YXDNRJLLACJARN-POHAHGRESA-N	395.209	2.114	30	40	GEEB	
C=CCNc1nnc(SCC(=O)Nc2ccccc2S(C)(=O)=O)s1	7475580	MGMATHDMRNWWMA-UHFFFAOYSA-N	384.508	2.270	30	40	GEEB	
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1	8074607	JKMSEWZQQDOUCZ-UHFFFAOYSA-N	393.432	2.065	30	40	GEEB	
C=CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409352474	ZDAHFIQRFQDUHA-UHFFFAOYSA-N	396.359	2.466	30	40	GEEB	
COc1ccc(/C=N/N=C2\NC(=O)/C(=C(/C)c3nonc3C)S2)cc1OC	16265794	RNHKPODSUVWAAB-QGYKGNIMSA-N	387.421	2.379	30	40	GEEB	
NC(=S)N/N=C/c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12	3643062	BQYSURBFSOSCHY-ODCIPOBUSA-N	395.444	2.176	30	40	GEEB	
CCN(Cc1ccc(C#N)cc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8943002	VRPKDVGCKOHMRU-UHFFFAOYSA-N	393.422	2.204	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N(CC(=O)NCC(F)(F)F)c2ccccc2)cc1	16047014	BBNWWOSZDXJSRK-UHFFFAOYSA-N	397.378	2.432	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(I)cc1	409404074	BTVWZSCSNIBUEP-AUZPSNTRSA-N	392.196	2.432	30	40	GEEB	
N#CCCNC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1	15230001	OGKNGVLWEXDECP-LBPRGKRZSA-N	377.495	2.308	30	40	GEEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1ccc(I)o1	169683012	OXCJKVDMUSIPEM-KJJBKJCDSA-N	396.184	2.415	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(c5cccnc5C#N)C[C@@H]4C3)ncn2)n1	2086865362	QAIJZQNTEBOHEH-CALCHBBNSA-N	386.463	2.118	30	40	GEEB	
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H]1S/C(=N\CC(C)C)NC1=O	3592368	MXQWUUKFKNQEQR-CYBMUJFWSA-N	380.426	2.176	30	40	GEEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	14183476	XRFMQMTUDSJLQV-ZHACJKMWSA-N	395.484	2.246	30	40	GEEB	
Cc1nn(CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(=O)c(C#N)c1C	31756671	DAWZQZGQDWUZSJ-UHFFFAOYSA-N	388.431	2.434	30	40	GEEB	
COc1ccc(OC)c([C@H](C)NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)c1	40114965	GXYDZFHCJPUXEQ-NSHDSACASA-N	395.419	2.052	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@H](OCC)C23CCC3)cc1	78875186	UMWFESIBCJXUCC-SJORKVTESA-N	378.494	2.228	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311492	UXKBZXPAQVNTLF-FQTAMUNPSA-N	378.397	2.327	30	40	GEEB	
N#Cc1cccc(CS(=O)(=O)N2C[C@@H]3Oc4c(F)ccc(F)c4O[C@@H]3C2)c1	580317560	KPXMFMRFXUWRIZ-IYBDPMFKSA-N	392.383	2.190	30	40	GEEB	
CC(C)(C)OC(=O)N1CCN(C(=O)CSCc2ccccn2)[C@@H](C#N)C1	79019120	XQPFTYWEOSKSAV-HNNXBMFYSA-N	376.482	2.286	30	40	GEEB	
CCN(CC)C(=O)COc1ccc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1	4425851	FDTCMPXRKORBPF-LJQANCHMSA-N	383.452	2.403	30	40	GEEB	
CCOC(=O)c1ccc2c(c1)n(Cc1ccccc1C#N)c(=O)c(=O)n2CC	8704759	BYMWJWWLSHOBGX-UHFFFAOYSA-N	377.400	2.280	30	40	GEEB	
CCN1C(=O)/C(=N\Nc2c(C)n(C)n(-c3ccccc3)c2=O)SC1=S	105915560	PGHAAEBVWOKGJE-QGOAFFKASA-N	375.479	2.090	30	40	GEEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	108002101	SWEBWDZYOCBVEH-RQZCQDPDSA-N	378.388	2.032	30	40	GEEB	
COc1ccccc1[C@@H]1c2c(nc(N3CCC[C@H](C)C3)[nH]c2=O)NC(=O)[C@H]1C#N	106617254	ZZVJTYNFDOQYAT-NOLJZWGESA-N	393.447	2.239	30	40	GEEB	
N#CCOC(=O)[C@@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12	3302897	CLVBMCZOPIGILB-SWLSCSKDSA-N	381.251	2.406	30	40	GEEB	
COC(=O)C(C(=O)OC)[C@@H](c1ccccc1)[C@H](C(=O)c1ccccc1)[N+](=O)[O-]	2287966	YMLAXZBQLKQDKF-NVXWUHKLSA-N	385.372	2.261	30	40	GEEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O)Nc1ccccc1	16489282	HHNQBLWITZNJFH-UDPFGDFPSA-N	387.377	2.138	30	40	GEEB	
N#Cc1ccc(N2CCC[C@H](NCc3cnc(N4CCOCC4)nc3)C2)c(F)c1	68991213	DUJPQGCPMKJOTM-SFHVURJKSA-N	396.470	2.083	30	40	GEEB	
C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCC(=O)O	408858305	RRGSDRWTKFRSPN-DXMVAZHNSA-N	376.434	2.419	30	40	GEEB	
Cn1cc(CC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)c2ccccc21	225479763	MKOFRCVSEBHPKF-MRXNPFEDSA-N	375.432	2.452	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	245229309	TVAFKLMOPNJJAL-JAYUFEQRSA-N	396.534	2.338	30	40	GEEB	
O=C1O[C@H](OCC#CCO[C@H]2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl	5500653	RVNZYECYGFHVQA-RYUDHWBXSA-N	387.986	2.167	30	40	GEEB	
CC(C)S(=O)(=O)c1ccc(Cc2nnc(/N=C(\O)C3=COCCO3)o2)cc1	35588412	ZEXVAVWXRAPJTM-UHFFFAOYSA-N	393.421	2.319	30	40	GEEB	
CCN(Cc1cccc(C#N)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10431323	BXWDTPFOJYHJDG-UHFFFAOYSA-N	375.432	2.065	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	5302572	TVQWRDBNLYKNQK-JYTLGYECSA-N	396.534	2.338	30	40	GEEB	
C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccncc1	6907698	FLSVINPCKGSRPQ-UHFFFAOYSA-N	386.481	2.387	30	40	GEEB	
CN1/C(=C\C(=O)Cn2nnn(-c3ccccc3)c2=O)C(C)(C)c2ccccc21	14644016	UFZWTKAGBHZDAW-UYRXBGFRSA-N	375.432	2.310	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32508326	WYKLZYKDFPRBPP-IUTYPILCSA-N	396.534	2.338	30	40	GEEB	
CCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)c1ccccc1	58180771	ZUXRXXLGLYVQRC-NRFANRHFSA-N	376.416	2.378	30	40	GEEB	
COc1ccc(Cl)cc1N1CC(=O)C(c2nc3ccccc3c(=O)[nH]2)=C1N	939955	CTIDYMVYNJGJJQ-UHFFFAOYSA-N	382.807	2.302	30	40	GEEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)cc1	2479035	RVCVSGOYXPOMQP-SFHVURJKSA-N	384.407	2.462	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cnc2c(c1)c(C)nn2C	24919086	SQQDKWQOVANYJB-UHFFFAOYSA-N	388.435	2.379	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	32508333	BZYJJRPBYJBBTA-SVQNHAPJSA-N	396.534	2.482	30	40	GEEB	
C(=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1ccc2c(c1)OCO2	33395798	XJAFCLVSBLPHNI-NDENLUEZSA-N	381.440	2.247	30	40	GEEB	
O=C1C(=O)N(CCO)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	100466207	YUOPMHCHMOBJSS-UYTDBDHRSA-N	386.335	2.148	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318018	LIYAUHWLYPEMEU-KVDDWTECSA-N	396.490	2.063	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O	5156711	YOMYBYWWPOHRBV-AWEZNQCLSA-N	395.463	2.269	30	40	GEEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cc(OC)c(O)c(OC)c3)cnc12	5215802	NHORHGRDYYPWCN-LSFURLLWSA-N	394.387	2.491	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1	12421018	LSRKLTJLTOQNKE-ZDUSSCGKSA-N	376.438	2.054	30	40	GEEB	
COc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12845533	YGEBODCLJJBQHS-UHFFFAOYSA-N	387.461	2.347	30	40	GEEB	
C=CCN(C(=O)CN1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccccc1	22913124	IIDMMRQDZSJJOP-UHFFFAOYSA-N	386.540	2.128	30	40	GEEB	
COc1cccc(C[C@@H](C#N)c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)c1	25286882	XTGWQBZAMZYHID-HNNXBMFYSA-N	388.431	2.102	30	40	GEEB	
Cc1nnc(N/N=C(\C(=O)[C@@H](C#N)c2ccccc2)[C@@H](C#N)c2ccccc2)n1N	104286142	OROQZDLZGXKLEF-GYWYJNNJSA-N	398.430	2.252	30	40	GEEB	
CCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	3062446	PCZSJMWGVGLMAF-UHFFFAOYSA-N	391.516	2.401	30	40	GEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CC1	5243949	SOSRZSUIANZWSB-PQKGRCELSA-N	388.873	2.491	30	40	GEEB	
Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1	6053140	VBFCYYGBKWFUMQ-UHFFFAOYSA-N	385.445	2.140	30	40	GEEB	
CNC(=O)[C@@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)c2ccccc2O1	11158171	IJDOSYYMFGCUOQ-KRWDZBQOSA-N	385.807	2.131	30	40	GEEB	
C=CCn1c(=O)/c(=C/c2ccc(C)o2)s/c1=C(/C#N)C(=O)c1ccccc1	13152681	WJZZDFIJBSDWAA-HTAXBBIHSA-N	376.437	2.383	30	40	GEEB	
C[C@@H]1CN(c2nc(O)c3c(n2)CN(Cc2cccc(C#N)c2)CC3)C[C@@H](C)O1	13566327	ZFOGUCOPHBDJAC-HUUCEWRRSA-N	379.464	2.226	30	40	GEEB	
COc1cccc(S(=O)(=O)/N=C(\O)c2ccc3c(c2)NC(=O)CS3)c1	58185300	ZKNGVNRZKREPLL-UHFFFAOYSA-N	378.431	2.433	30	40	GEEB	
C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C	100865901	SRHJLRDICUZYCA-IEBXDZTQSA-N	395.506	2.302	30	40	GEEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1F	101478516	MDPNMHOYEJRAOK-SELCWUDQSA-N	382.391	2.384	30	40	GEEB	
C[C@H]1c2nc(CC(=O)N3CCCC3)cn2CCN1C(=O)c1cccc(C#N)c1	585096827	BKLVUXZUHLUUAX-HNNXBMFYSA-N	377.448	2.137	30	40	GEEB	
COc1cc([C@H]2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OC	4424120	XDZAHBCRVXPFAD-ZDUSSCGKSA-N	394.229	2.331	30	40	GEEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC#N	6627912	YMJCFRMQCZSIRF-RVDMUPIBSA-N	377.356	2.264	30	40	GEEB	
N#Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	7238978	JHKFLLDXTDXQSW-UHFFFAOYSA-N	389.389	2.280	30	40	GEEB	
O=C(Cc1ccccc1F)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	16006077	JEGQAZULPDYSSR-UHFFFAOYSA-N	375.425	2.478	30	40	GEEB	
COc1ccc(C)cc1CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1	22777070	XMTLVYHVKGAZFZ-NRFANRHFSA-N	395.503	2.433	30	40	GEEB	
Cc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)C(C)C	32954696	VBQXSZXUZKSIFS-WIYYLYMNSA-N	387.480	2.347	30	40	GEEB	
Cc1ccc2c(c1)nc1n2[C@@H](CNS(=O)(=O)c2ccc(C#N)cc2)COC1	96112536	VTEMKNGDGOKFDO-HNNXBMFYSA-N	382.445	2.266	30	40	GEEB	biogenic,in-vitro
C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)c1cccc(OC)c1)C2	96229981	NISSCIKHLZNSFO-IBGZPJMESA-N	378.494	2.417	30	40	GEEB	
CCCOc1ccc(/C=C2\Nc3c(c(=O)n(C)c(=O)n3CCC)C2=O)cc1OC	7713295	GZFVTIUMIIDAGY-KAMYIIQDSA-N	399.447	2.404	30	40	GEEB	
Cc1ccc(S(C)(=O)=O)cc1/C(O)=N/S(=O)(=O)Cc1ccc(F)cc1	45100337	HJIBJGZZJSFQPT-UHFFFAOYSA-N	385.438	2.372	30	40	GEEB	
CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CCN(Cc3cccc(C#N)c3)C2)C1	96225908	GQMRKSKAMNZVMN-JOCHJYFZSA-N	389.459	2.333	30	40	GEEB	
C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	250396356	WCIYMPLOZOLXIT-HKMVIPNXSA-N	376.412	2.094	30	40	GEEB	
Cc1cc(F)cc(C#N)c1S(=O)(=O)N1CCc2nnn(C3CC(C)C3)c2C1	601507007	JXBVVIPMIKYSCB-UHFFFAOYSA-N	389.456	2.315	30	40	GEEB	
N#Cc1ncccc1N1CCCN(c2ccc3nnc(-c4ccncc4)n3n2)CC1	1775974643	YKJOIMPDWZIQAH-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2N)cc1	3285446	MGSWYPZGQIJECM-UHFFFAOYSA-N	380.433	2.270	30	40	GEEB	
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1cccc2cccnc12	5234086	HXDFIMTYSNUVSB-UHFFFAOYSA-N	382.397	2.236	30	40	GEEB	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C	8706302	BZJKKKIQDGWFPB-HNNXBMFYSA-N	392.463	2.196	30	40	GEEB	
C=CCN1C(=O)[C@@H](CC(=O)NCC(=O)O)S/C1=N/c1ccc(Cl)cc1	16737619	VGYQCPOHBCPCDX-OHEASWGXSA-N	381.841	2.048	30	40	GEEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)cc1	22271159	JQICGRISVIJAER-LJQANCHMSA-N	388.489	2.277	30	40	GEEB	
CC/N=C(\O)CN1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1	29335568	JSTFGBUQAAGRBO-UHFFFAOYSA-N	399.495	2.165	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c(C)n1	102754807	JNQVRZHZOYGQCI-GROYHEBESA-N	384.436	2.060	30	40	GEEB	
C=CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cs1	7778324	PQEICNADDPPDGS-UHFFFAOYSA-N	381.479	2.348	30	40	GEEB	
CN1/C(=C\C(=O)CN2CCN(C(=O)[C@H]3CCCO3)CC2)C(C)(C)c2ccccc21	34871989	YYCRPRWJXSWADQ-YLCCHKQJSA-N	397.519	2.190	30	40	GEEB	
CCn1c(C)nc2cc(C(=O)NN3CC(=O)C(c4ccccc4)=C3N)ccc21	3217788	NAWYNINFGPLFRZ-UHFFFAOYSA-N	375.432	2.222	30	40	GEEB	
N#CCCN(CCN1CCOCC1)CC(=O)Nc1ccc(Cl)c(Cl)c1	96971290	KSIAAKBPEWSPLU-UHFFFAOYSA-N	385.295	2.480	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1	5885282	PNBXHSYFYMATJM-UHFFFAOYSA-N	393.490	2.390	30	40	GEEB	
C=CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	101225107	SZOFLSJRKLCEAJ-QJGXAYKQSA-N	384.910	2.166	30	40	GEEB	
O=[N+]([O-])c1cnn(Cc2ccc(/C=N/n3c(S)nnc3C(F)(F)F)o2)c1	2789988	UFODHQCGUKZNLE-HAVNEIBRSA-N	387.303	2.214	30	40	GEEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1OC	5175454	GGWIBZPXAZOTKK-OAHLLOKOSA-N	397.431	2.281	30	40	GEEB	
C=CCn1c(Cc2csc(NC(=O)c3cnn4cccnc34)n2)n[nH]c1=S	32787063	IFCCAOBGSCNLLT-UHFFFAOYSA-N	398.477	2.469	30	40	GEEB	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C	56874331	GESOKLRVLMVNMO-WCAPFRRUSA-N	376.449	2.040	30	40	GEEB	biogenic,in-vitro
N#CCCN(CCC#N)C(=O)CSc1nnc(NCC(F)(F)F)s1	57813701	SAYDSAWFBHRAJE-UHFFFAOYSA-N	378.405	2.260	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)c1	79016097	AHKGRIFWBOOVPE-MRXNPFEDSA-N	394.493	2.097	30	40	GEEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408535908	OZVMTTIWKLGPST-CLROSIBMSA-N	397.431	2.449	30	40	GEEB	
O=C(O)c1ccc(/C=N\N2CCN(/N=C\c3ccc(C(=O)O)cc3)CC2)cc1	4990726	RXYHQZINPHMWQQ-JZTLMNBPSA-N	380.404	2.069	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1	7801704	USTCCPAJZSCTRA-NRFANRHFSA-N	387.480	2.312	30	40	GEEB	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO	13546150	RQGQBZQDYVUXCW-OZCCCYNHSA-N	390.451	2.104	30	40	GEEB	
COc1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)cc1S(=O)(=O)NC1CC1	40089615	QICDNUDTOSKVKK-ZDUSSCGKSA-N	391.474	2.391	30	40	GEEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cccnc1	408535676	OKOCDDPHONLKMZ-CYBMUJFWSA-N	387.193	2.446	30	40	GEEB	
Cc1cc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)nc(N(C)C)n1	1888876008	OWQIVSFUWOFADL-UHFFFAOYSA-N	377.496	2.323	30	40	GEEB	
Cc1sc(C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N1CCOCC1	6679818	DKCPUZUZSNDWMZ-UHFFFAOYSA-N	391.474	2.201	30	40	GEEB	
Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=N\Nc1nnc2c(n1)[nH]c1ccccc12	13549334	MRRNCNXODQFLPG-UHFFFAOYSA-N	388.347	2.491	30	40	GEEB	
C=CCn1c(C)nn(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1=S	26643124	SAVMSEOSNJSRJI-UHFFFAOYSA-N	375.473	2.463	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314261	PGPFCWYLJXFZCM-IUTYPILCSA-N	384.498	2.469	30	40	GEEB	
Cc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3s2)/C(=N/N)C1=O	104278017	ZAQWKRIDRLFICA-AMIRFAGSSA-N	392.440	2.454	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	5307329	PJYWHNQHJCJITE-MKRGEVTBSA-N	396.534	2.338	30	40	GEEB	
C#Cc1cccc(NS(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)c1	12525887	QAHVZWBNMBBQCX-UHFFFAOYSA-N	393.442	2.412	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2)n2nnnc2N1	13132371	VFDULVPMJZSIHN-KRWDZBQOSA-N	375.388	2.306	30	40	GEEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	224762269	QQCHZAKVUMZRAL-UHFFFAOYSA-N	392.389	2.440	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3cncn3[C@@H](C(=O)NCc3cccs3)C2)c1	585096148	VJWNWPOZQHUFLP-GOSISDBHSA-N	391.456	2.330	30	40	GEEB	
N#Cc1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O	1387707	AAMZPQQLMLZQRR-UHFFFAOYSA-N	390.296	2.472	30	40	GEEB	
N#Cc1ccccc1CSCCNC(=O)Cn1cnc2ccccc2c1=O	7649069	DKPCACXYUDJFSR-UHFFFAOYSA-N	378.457	2.318	30	40	GEEB	
N#Cc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)cc1	16843753	SEQUITIUSQVGSJ-UHFFFAOYSA-N	392.400	2.280	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(C)n1	20713950	YHJBUHWQIBXBHY-INIZCTEOSA-N	386.477	2.295	30	40	GEEB	
O=S(=O)(N=C1NCN(Cc2ccccc2Cl)CN1)c1ccc(F)cc1	30875008	AJBWFFJHKYBUPC-UHFFFAOYSA-N	382.848	2.134	30	40	GEEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101300196	KZTNTBYIVKEAOJ-NHYXNVPJSA-N	381.523	2.010	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCO)cc1OC	102615598	PZKVOMMSGWXNMS-LFVOPCPISA-N	397.427	2.426	30	40	GEEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCN(C)C	102742839	XMJQBMSDEJGHJF-GHNGSUTGSA-N	398.463	2.018	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNC(=O)c2cc3ccccc3oc2=O)CC1	206603011	LLIOJYZPIOFGGA-UHFFFAOYSA-N	389.415	2.101	30	40	GEEB	
COc1ccc(CCNC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1	225489023	QHIRBQRIRFMMPQ-KRWDZBQOSA-N	381.436	2.152	30	40	GEEB	
CCO/C=N/n1c2nc3ccccc3nc2c2c(=O)n(C[C@H]3CCCO3)cnc21	2247340	HGIPBFAWVRFYJT-UMYHVIPVSA-N	392.419	2.301	30	40	GEEB	
COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC	4680787	JIZLEFWLCYQGHQ-YBFXNURJSA-N	389.433	2.127	30	40	GEEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(=O)O)CC2)n(Cc2ccco2)c1C	8735234	HUGLRWDGYBKTKU-UHFFFAOYSA-N	384.436	2.353	30	40	GEEB	
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	14221941	CFZBKFPVVMQQIW-LBPRGKRZSA-N	387.299	2.152	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)NC2CCN(Cc3ccccc3)CC2)C1=O	20290668	UBSXBSPTCPSYBH-VHEBQXMUSA-N	396.491	2.169	30	40	GEEB	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCC#CCN1CCc2ccccc2C1	77197645	YYRVRSQOXNTYDT-VGSWGCGISA-N	376.456	2.393	30	40	GEEB	
C=CCn1/c(=N/C(=O)c2cccs2)sc2cc(S(N)(=O)=O)ccc21	100874625	LUKVAJGPIIFELH-ICFOKQHNSA-N	379.488	2.339	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccc(OC)cc2)cc1	102802100	LYHUJHQDDJGVNM-SELCWUDQSA-N	383.400	2.118	30	40	GEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	408564398	CNMZZUQLURLOAM-LDQXTDLNSA-N	377.400	2.221	30	40	GEEB	
C/C(=N\OCC(=O)OCC(=O)NCc1ccccc1)c1ccc2c(c1)OCO2	7631780	NFIMTEFZHYPZNV-HYARGMPZSA-N	384.388	2.016	30	40	GEEB	
Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	18174436	LUKWUPXENIZNPK-UHFFFAOYSA-N	384.461	2.405	30	40	GEEB	
Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	22357942	MRLODWLAXGTZRY-UHFFFAOYSA-N	393.490	2.266	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cnc2ccccc2n1	34888566	LQJZEDCJDJTCHY-UHFFFAOYSA-N	395.444	2.353	30	40	GEEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C1=O	409137336	VTLNGQHUEVEVTD-KPKJPENVSA-N	380.784	2.281	30	40	GEEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1sccc1C	4291694	IJSOQVHIJDNCOL-CYBMUJFWSA-N	387.461	2.015	30	40	GEEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2snnc2C)cc1	11914891	YJMUITRJUSELKI-UHFFFAOYSA-N	378.479	2.462	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@H](C(=O)c3ccccc3)[C@]12C#N	100242306	BFPCQEWUBCLBIQ-UHOSZYNNSA-N	392.419	2.368	30	40	GEEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21	101303403	ZDHIHKFNCVSDMM-BHQQRDBZSA-N	383.882	2.164	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N[C@H]2CS(=O)(=O)c3ccccc32)c1Cl	1621945905	CSNKFECMTFJXKT-LBPRGKRZSA-N	382.850	2.019	30	40	GEEB	
Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccccc1)O2	20591130	IMGYAMRTFQZNPD-ZHZULCJRSA-N	394.471	2.427	30	40	GEEB	
Cc1nn(/C(=C/c2cnn(C)c2)C(=O)/C=C/c2cnn(C)c2)c(C)c1[N+](=O)[O-]	72334186	GVOCQBQKUPVJMU-OWRQJNCQSA-N	381.396	2.156	30	40	GEEB	
N#Cc1ccccc1NC(=O)CCN1CCCN(Cc2noc(C3CC3)n2)CC1	106150684	VTSVJMDTUQLAMZ-UHFFFAOYSA-N	394.479	2.355	30	40	GEEB	
O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C/c1ccc2c(c1)OCO2	6745499	WLBJPUQFDMSLNC-OQLLNIDSSA-N	388.426	2.364	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCc2ccccc21	7674005	SMDGIMQVBZIFMR-HNNXBMFYSA-N	393.443	2.317	30	40	GEEB	
CCOc1ccccc1/C=C/C(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1	12745655	OVGPBCCPZSWGJH-FMIVXFBMSA-N	389.429	2.344	30	40	GEEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccco1	20192543	JZGYQSNHJCDODD-SFHVURJKSA-N	398.415	2.191	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@@H]1Cc2ccccc2O1	35286935	FPXHPODNIKOREK-KRWDZBQOSA-N	385.445	2.099	30	40	GEEB	
COc1cccc(NC(=O)CN(C)CC(=O)N(C)C2(C#N)CCC(C)CC2)c1	12886578	BCDPLUAYARRDSF-UHFFFAOYSA-N	386.496	2.496	30	40	GEEB	
N#Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)c1	96101442	YNUKNOQUSAPQLZ-LBPRGKRZSA-N	377.326	2.309	30	40	GEEB	
CCCCOc1cccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310534	URGOWWRKKVHSGO-ILCIMCFISA-N	382.507	2.487	30	40	GEEB	
O=C1C[C@@H]2[C@H]3[C@H]4[C@H]5[C@H](C=C[C@@H]5[C@@H]5/C(=N/NS(=O)(=O)c6ccccc6)C[C@H]2[C@H]45)[C@H]13	104291316	UQMGUOLDODRTPZ-LHVNWWNXSA-N	394.496	2.470	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br	408590195	NZYMEVPCAPQMOV-QREYSOIOSA-N	390.193	2.498	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(c5ncccc5C#N)C[C@H]4C3)ncn2)n1	585617641	XTVYBENQRUXTAN-HDICACEKSA-N	386.463	2.118	30	40	GEEB	
Cn1c(=O)c2c(nc(SCCC#N)n2Cc2ccccc2Cl)n(C)c1=O	4576494	CIYTXQHHKSVQMW-UHFFFAOYSA-N	389.868	2.141	30	40	GEEB	
COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1	4812196	DTBZKPPLQHXOLR-HRCADAONSA-N	381.480	2.482	30	40	GEEB	
COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N	12421169	JMVWEDVFOPAXMN-UHFFFAOYSA-N	390.465	2.446	30	40	GEEB	
Cn1c(=O)c(C(=O)/C=C/c2c(O)c3cccnc3[nH]c2=O)c(O)c2ccccc21	100361625	VYNZZGHOJDNWLH-CMDGGOBGSA-N	389.367	2.082	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)s1	225036624	LVGJXBOGOKGJMW-UHFFFAOYSA-N	398.535	2.217	30	40	GEEB	
C#CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	408576629	XXAKOFFIZOZCRD-OFJUQXPPSA-N	377.400	2.267	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3cnc4ccccc4n3)C2)cc1	618255752	YGISEOFGUOMZOV-OAHLLOKOSA-N	380.429	2.343	30	40	GEEB	
C#CCOc1cccc2c1CN([C@H]1CCC(=O)N(C(=O)OC(C)(C)C)C1=O)C2=O	2362803319	YLLHDVNIAQGUBY-HNNXBMFYSA-N	398.415	2.107	30	40	GEEB	
CN(C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1)C1(C#N)CCCCC1	10990602	SQXMXGSBIHHNLF-UHFFFAOYSA-N	398.415	2.400	30	40	GEEB	
C=CCn1cc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)c(C)n1	19552289	FHPZVHJWNJGLOR-CYBMUJFWSA-N	381.527	2.012	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccccc1)c1ccccc1	19932464	AGDGUZBFINILBQ-IBGZPJMESA-N	380.444	2.237	30	40	GEEB	
Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(CC#N)cc1)O2	38849888	KHYHRDICYSCKRU-SFHVURJKSA-N	385.445	2.227	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	102537892	KEKKVJVBJOLKND-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
O=C1C(=O)N(CCO)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102862903	OPOGQGCBNBFZDF-IBOXJLQUSA-N	386.335	2.148	30	40	GEEB	
N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(CC(=O)O)C1=O	408595938	XXXFWDZWLSHZRP-CXUHLZMHSA-N	377.356	2.115	30	40	GEEB	
CO/N=C/NC(=O)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	13143253	NQOANFHWAGWBBY-MRVPVSSYSA-N	379.726	2.017	30	40	GEEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	16033525	UNVPUHZRXIYYLI-XFWGSAIBSA-N	385.379	2.454	30	40	GEEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1)c1cccc(C)c1	96708822	MUMPPJBOGTZBJM-LTGZKZEYSA-N	387.509	2.162	30	40	GEEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	4248256	OTTIOJAXUOPSCM-HNNXBMFYSA-N	381.432	2.283	30	40	GEEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1	5302665	YDUZXWHRARSSFP-WTIYMYMHSA-N	382.507	2.058	30	40	GEEB	
C=CCn1nnnc1NCc1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1	7602330	GOTIFEIAABAESO-UHFFFAOYSA-N	397.391	2.304	30	40	GEEB	
N#Cc1c(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)sc2c1CCC2	8324753	RMRRHSSMEQHCNZ-JTQLQIEISA-N	390.494	2.005	30	40	GEEB	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C	22113887	QWAXOPIZKHXEOB-WJPUGNRLSA-N	387.480	2.427	30	40	GEEB	
COCCn1c(=O)/c(=C\c2ccc(C)s2)s/c1=C(/C#N)C(=O)C(C)(C)C	25391870	HNLUPUINCSYAFO-HXJVCGSMSA-N	390.530	2.044	30	40	GEEB	
COC(=O)c1cccc(S(=O)(=O)/N=C(\O)[C@@H]2COc3ccccc3C2)c1	58189280	DXCMGXDNNWGYHW-AWEZNQCLSA-N	375.402	2.370	30	40	GEEB	
CSc1ccccc1NC(=O)CN(C)C(=O)CNC(=O)c1ccc(C#N)cc1	58322859	ARSXBCVUHIFBFT-UHFFFAOYSA-N	396.472	2.107	30	40	GEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)s1	102485962	ZNSSNINYFDWFIG-IDTYTIONSA-N	386.477	2.138	30	40	GEEB	
CN(Cc1nccs1)[C@@H]1CC12CCN(S(=O)(=O)CC1(C#N)CC1)CC2	554929343	UDPNGXXQWKRCTR-CQSZACIVSA-N	380.539	2.063	30	40	GEEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C)C(=O)O)ccc3C2=O)c1	12883895	CLWYKMAUXAFYMK-HALGXTDHSA-N	397.383	2.280	30	40	GEEB	biogenic
COC(=O)c1cccc2[nH]/c(=N\C(=O)/C=C/c3ccc(OCC#N)cc3)[nH]c12	89406969	GODIPROGUUJLLH-JXMROGBWSA-N	376.372	2.326	30	40	GEEB	
CC(=O)Nc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)C(=O)CC(C)(C)C3)cc1	100130201	JGMOQEUEQYEURR-HNNXBMFYSA-N	394.431	2.222	30	40	GEEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	408804879	ZUUVKWNSSBCYRM-GZTJUZNOSA-N	392.367	2.079	30	40	GEEB	
N#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O	2772914	XTVYJELWAJJXPM-SAPNQHFASA-N	375.384	2.293	30	40	GEEB	
Cc1ccc(C)c(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1	4719061	TWRMHAHPWAMSJN-LTGZKZEYSA-N	396.432	2.470	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	102739235	LPWCTDWYJYVNTL-GROYHEBESA-N	395.419	2.328	30	40	GEEB	
C[C@]12OC3=C(C(=O)CCC3)[C@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-]	254349885	PCUWLUHNCMDTPV-CYGHRXIMSA-N	377.418	2.009	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C\N[C@H](Cc1ccccc1)c1nc(O)n[nH]1	1547201085	VRLLXCJYNHVWBE-ATGUSINASA-N	376.372	2.070	30	40	GEEB	
C[C@@H](OC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NC1(C#N)CCCCC1	10989474	MJXRCAWMYICCHF-CQSZACIVSA-N	398.415	2.446	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(C(=O)c2cc(Cl)ccc2F)CC1	40120027	DXTHUHDHSWLGMB-IBGZPJMESA-N	394.878	2.291	30	40	GEEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(Cl)ccc1C	575424451	AKBQGFSTZCTMBU-HNNXBMFYSA-N	377.915	2.402	30	40	GEEB	
CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1ccc(C(C)(C)C)cc1	1775973023	CVFRXWNAOURLSF-UHFFFAOYSA-N	385.493	2.155	30	40	GEEB	
COc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)c(OC)c1	2350342	NCDAWHNNEWGXQW-UHFFFAOYSA-N	388.383	2.196	30	40	GEEB	
CCCC1(CCC)C(=O)NC(=NCCc2ccc(OC)c(OC)c2)NC1=O	4350573	JWUQPBYNMZQUMH-UHFFFAOYSA-N	375.469	2.435	30	40	GEEB	
COc1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	4979709	FNJLRRABUMHYQC-UHFFFAOYSA-N	385.332	2.036	30	40	GEEB	
C=C(C)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	6672017	OFTRAUXCIPFDNP-HIFRSBDPSA-N	382.507	2.355	30	40	GEEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cc(Br)cs1)N2	7713308	GANJDOUINWFQKE-POHAHGRESA-N	396.266	2.430	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCC3)CC1	7780200	XIWMPMKDZOUIQG-UHFFFAOYSA-N	395.484	2.194	30	40	GEEB	
O=C1/C(=C/c2cccnc2)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1	22785413	VDRMBYCXIUGTEA-NDENLUEZSA-N	393.443	2.182	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)/C(=C/c2ccccc2)NC1=S	33667186	LAUYHDXDBVCSSV-BOSGCFSHSA-N	376.393	2.430	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102619856	UHKSXECUZKIXPK-HVESIFNPSA-N	396.355	2.410	30	40	GEEB	
CCOC(=O)[C@]1(O)C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2	1748699	SJGLYHOKOVOGHA-JMARDNNUSA-N	397.289	2.166	30	40	GEEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	4590577	FZPKRLVAYCWBDT-LDADJPATSA-N	391.405	2.072	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	5156083	UUVNNQNWWCJGFJ-DCMULQSBSA-N	389.296	2.070	30	40	GEEB	
COc1ccccc1[C@@H](C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	8428674	QBJQXLZMNVICFI-CQSZACIVSA-N	387.461	2.378	30	40	GEEB	
CCN(CC(=O)Nc1ccccc1OC)C[C@H](O)COc1ccc(C#N)cc1	30960412	WOCXBRKNIJYRSN-KRWDZBQOSA-N	383.448	2.267	30	40	GEEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N\NC(=S)NCc2ccccc2)c1	33651519	PBALPOIYSCRLGA-STZFKDTASA-N	399.476	2.430	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318473	GRGFEWGMUYJDHN-RGEMVIMISA-N	396.534	2.338	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c(C)c1	102699928	GJDPGCRUCNGDBR-WOOAAIBNSA-N	395.459	2.382	30	40	GEEB	
Cc1ccc(C)c(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N/N)C2=O)c1	102951262	JPZHGAYRICRIRF-XKBVJOOISA-N	392.440	2.454	30	40	GEEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)O	409405104	GIMAHTAAANCCMX-BIPCEHGGSA-N	377.400	2.175	30	40	GEEB	
Cn1c(-c2c(N)n(C[C@H]3CCCO3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	952397	QQVUPNILRXGJRD-GFCCVEGCSA-N	398.430	2.490	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCCc2nc3ccccc3[nH]2)cc1	8720210	SWUARRLIAKNMDS-UHFFFAOYSA-N	398.488	2.390	30	40	GEEB	
Cc1nc2sc(C(=O)OCC(=O)Nc3ccccc3C#N)c(C)c2c(=O)[nH]1	9167965	PKHNEBSWLGKATD-UHFFFAOYSA-N	382.401	2.269	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1COc2ccccc2C1	35349173	XLJWPCUTFMLFCT-OAHLLOKOSA-N	399.472	2.347	30	40	GEEB	
C=CCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(S(N)(=O)=O)ccc21	100874603	IIYQNEBBULRHFI-JZJYNLBNSA-N	391.449	2.416	30	40	GEEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)cc1	4082094	NKKLLNVQQJYMQZ-VXLYETTFSA-N	387.377	2.343	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@@H](/C=C\c2ccccc2)C(OC)(OC)C1(OC)OC	17241786	KKGGNFRPXOFJLG-BSKSSJJLSA-N	375.421	2.381	30	40	GEEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccco1	32776988	YVFFCBFOCUJIQI-UHFFFAOYSA-N	389.525	2.494	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1	32824498	VTOURQWPEAAVGH-UHFFFAOYSA-N	388.475	2.499	30	40	GEEB	
C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1	55664119	KXDKLJAAPWLLEA-UHFFFAOYSA-N	376.434	2.420	30	40	GEEB	
CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)Nc1nnc(SCC#N)s1	80344102	CBAOOLIQTTYXIN-QMMMGPOBSA-N	387.512	2.402	30	40	GEEB	
O=C1C(=O)N(CCCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102803141	RLDHVMHVUOJGRX-GROYHEBESA-N	382.372	2.399	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](OCCO)c1ccsc1	575621786	ULVZHZKDWIQVNP-HNNXBMFYSA-N	393.852	2.078	30	40	GEEB	
COc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1	4999548	XBKCDPPTWSQTQB-UHFFFAOYSA-N	376.463	2.321	30	40	GEEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(N2CCOCC2)cc1	11692127	GIUMHKHJYGOOMC-UHFFFAOYSA-N	375.432	2.116	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@H]3COc4ccccc4C3)cc2C1=O	32744646	MBSCVYNLGBZMFT-AWEZNQCLSA-N	376.412	2.450	30	40	GEEB	
C=CCn1c(SCC(=O)N[C@H]2CCCCNC2=O)nnc1-c1ccccc1	40122873	CTHBTEZIUPMWQO-HNNXBMFYSA-N	385.493	2.008	30	40	GEEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccncc1	6907701	SQXUFQWEDLFPQN-UHFFFAOYSA-N	398.448	2.237	30	40	GEEB	
N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1	16090758	KOWITWMWZHBCDB-UHFFFAOYSA-N	377.416	2.343	30	40	GEEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)O)c(OC)c1	20113182	SDXPRUMGDADADT-GOSISDBHSA-N	397.383	2.367	30	40	GEEB	biogenic
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC1=O	33499109	IEMFLEAWJJINOK-QOSBVPTNSA-N	388.361	2.251	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	118933053	FQWLSWNUHFREIQ-ZXROEPFJSA-N	376.493	2.028	30	40	GEEB	
Cc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21	20673866	OACSWQPMFRBFDT-QGZVFWFLSA-N	392.459	2.479	30	40	GEEB	
Cc1cc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)CC(=O)N3)ccc1[N+](=O)[O-]	40129934	SPZNYWPMDMYUIH-UHFFFAOYSA-N	375.362	2.091	30	40	GEEB	
C[C@@H](NC(=O)C1CCCCC1)/C(O)=N/S(=O)(=O)Cc1ccccc1C#N	84001519	GQCLUXQAOWVCMQ-CYBMUJFWSA-N	377.466	2.430	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1	102553104	AQQANCVMNADDDH-IBOXJLQUSA-N	391.807	2.364	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1	102746578	XCUKWZZEZOULRS-GHNGSUTGSA-N	399.422	2.213	30	40	GEEB	
O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CCOCC2)cc1	2622836	LSZYLKQILFLHPU-DEDYPNTBSA-N	384.392	2.421	30	40	GEEB	
CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OC)CC1	5234720	KFMSEWRDLKSNQU-CQSZACIVSA-N	382.420	2.189	30	40	GEEB	
C=CC(C)(C)[C@]12C[C@H]3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	14687878	SPWSUFUPTSJWNG-PQNVOZIPSA-N	389.459	2.383	30	40	GEEB	endogenous,in-man
N=C(N/N=C/c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2)C1=O	18166152	OBCKUDFIANPTOG-PPAWOMOGSA-N	396.428	2.339	30	40	GEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3ncnc4ccccc34)CC2)o1	31529189	HNJXGZHBEDNTPU-UHFFFAOYSA-N	394.460	2.239	30	40	GEEB	
C[C@@](C#N)(NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CC1	32910450	DNTJCNOJFZGVNI-IBGZPJMESA-N	394.460	2.009	30	40	GEEB	
COC(=O)c1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc1	40005770	SAVXDQPPIZMUBX-IBGZPJMESA-N	399.472	2.044	30	40	GEEB	
CCc1cc(N2CCN(CC(=O)N(C)C)CC2)n2c(nc3ccccc32)c1C#N	57350570	OFHFZDHOMDESNU-UHFFFAOYSA-N	390.491	2.132	30	40	GEEB	
C#CCn1/c(=N\C(=O)c2cc(C)nn2CC)sc2cc(C(=O)OC)ccc21	101134706	YBHBGHHDZHMCSF-FMQUCBEESA-N	382.445	2.389	30	40	GEEB	
Cc1cc(C)c(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1C	206605442	RARXYYIQYFNKIH-UHFFFAOYSA-N	399.520	2.468	30	40	GEEB	
COc1cccc(C=NOC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)c1	299888621	QSOFMSXQETVQGE-IBGZPJMESA-N	399.491	2.237	30	40	GEEB	
C[C@@H](OC(=O)c1ccccc1NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1	5574089	RDHGBWLSSKODNP-GFCCVEGCSA-N	387.417	2.114	30	40	GEEB	
C=CCOc1ccccc1/C=C1/SC(=S)N([C@H](CC(=O)O)C(=O)O)C1=O	6856099	MXASAHLXVYVTHA-KAQJVSAMSA-N	393.442	2.381	30	40	GEEB	
COc1ccccc1C(=O)O/N=C(\N)CSc1nc(C)cc2c1C(=O)OC2	8556536	GJAATVQBIIBISC-UHFFFAOYSA-N	387.417	2.290	30	40	GEEB	
CNC(=N)N/N=C(/C)c1ccc2c(c1)Cc1cc(/C(C)=N/NC(=N)NC)ccc1-2	8648929	HJPFJSMRJYXDET-MKMZHBJZSA-N	390.495	2.193	30	40	GEEB	
Cn1cnc(-c2ccc(NC(=O)N3CC[C@@H](Oc4ccc(C#N)cn4)C3)cc2)n1	590825650	SFNSWTIFUQGQQZ-QGZVFWFLSA-N	389.419	2.434	30	40	GEEB	
Cc1ccc(F)cc1NC(=O)CSc1sc2c(=O)[nH]c(=O)[nH]c2c1C#N	4993692	OSIDKFMEEAHCIF-UHFFFAOYSA-N	390.421	2.328	30	40	GEEB	
CN(CC(=O)N[C@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccc(C#N)cc1	13012963	PICBMCFVCHBUMJ-HXUWFJFHSA-N	383.473	2.446	30	40	GEEB	
N#Cc1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1	13733368	BMHOTVYPFFITLE-HNNXBMFYSA-N	384.461	2.245	30	40	GEEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2c3ccccc3[C@H]1[C@@]2(C#N)C(=O)OC(C)C	100644204	KCHZVYZMEQRWBB-TVQYVCPQSA-N	399.399	2.117	30	40	GEEB	
C=CCN1C(=O)/C(=C2/C(=O)N(CN3CCCCC3)c3ccccc32)NC1=S	101241614	CHOGPYVVDUOIBE-MSUUIHNZSA-N	382.489	2.090	30	40	GEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21	101316646	CQEIESWPUKYCEI-IUTYPILCSA-N	377.491	2.325	30	40	GEEB	
CCOC(=O)C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	104193546	CNPNVSDSDCJEOU-JPKYOWNKSA-N	376.473	2.009	30	40	GEEB	
Cc1c(CNCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)cc(C#N)n1C	108421133	WGYNLWHQLXCCTQ-LJQANCHMSA-N	379.508	2.192	30	40	GEEB	
COc1cccc(C=NOC[C@H](O)CN2CCN(c3ccccc3OC)CC2)c1	299888622	QSOFMSXQETVQGE-LJQANCHMSA-N	399.491	2.237	30	40	GEEB	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@H]3CCC4(CCCC4)O3)C2=O)cc1	594242522	RANIONLAVQFMJU-RTBURBONSA-N	396.491	2.450	30	40	GEEB	
N#Cc1cc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)nc2ccccc12	1889226165	QJFZHZLEOUAPGV-UHFFFAOYSA-N	382.431	2.409	30	40	GEEB	
O=C(O)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O	3057001	NSTLWHSMPLBQQH-UHFFFAOYSA-N	397.364	2.455	30	40	GEEB	
COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	5377907	RSVQPNVZNKTLFV-MPOGACDISA-N	382.507	2.343	30	40	GEEB	
COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(SC)n2)c(OC)c1	5798374	MCUJZGNBGOBZBB-UHFFFAOYSA-N	391.478	2.400	30	40	GEEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	13777122	WPODMFNWOAQUAS-MBPVOVBZSA-N	399.406	2.497	30	40	GEEB	aggregator
C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)O/N=C(\N)c1cccs1	36612186	BNALZAFKFTXDHR-VIFPVBQESA-N	396.266	2.493	30	40	GEEB	
C[C@H]1c2cc(Cl)cc(Cl)c2CCN1c1c(C#N)c(=O)n(C)c(=O)n1C	79096241	FEJGUFUKUMIEBM-VIFPVBQESA-N	379.247	2.386	30	40	GEEB	
N#Cc1cccc(C2(NC(=O)c3ccc(OCC(=O)O)cc3)CCOCC2)c1	595997786	OUKPHCOPRAOIJT-UHFFFAOYSA-N	380.400	2.457	30	40	GEEB	
CN([C@@H]1CCCN(c2ncc(Br)cc2C#N)C1)S(=O)(=O)C1CC1	2086886898	AOLZOBKKGZNHHP-CYBMUJFWSA-N	399.314	2.109	30	40	GEEB	
COC(=O)[C@@]1(O)/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1	4311743	PMUSFYMRHUSMMM-AVCMKVNGSA-N	387.775	2.087	30	40	GEEB	
C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)N2CCc3ccccc32)cc1	55863667	ANIAIEPMUBMWFT-UHFFFAOYSA-N	385.489	2.494	30	40	GEEB	
N#Cc1ccc(OCC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1	58197226	KDDQOQVGWKVTNR-HXUWFJFHSA-N	377.444	2.287	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@@H](OCC)C23CCC3)cc1	78875176	UMWFESIBCJXUCC-IAGOWNOFSA-N	378.494	2.228	30	40	GEEB	
Cc1cccc(N2C[C@@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)CC2=O)c1C	5879119	QVVFJBHSVDOEHI-HRAATJIYSA-N	385.464	2.254	30	40	GEEB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1sccc1C#N	6003945	VLDHNQDHKUCFNZ-UHFFFAOYSA-N	378.431	2.127	30	40	GEEB	
COC(=O)[C@]1([C@@H]2CCCCCCCCCCC2=O)NC(=S)NC(=O)[C@H]1C#N	6385071	JLIUYDYLHQERKV-PJIJBLCYSA-N	393.509	2.142	30	40	GEEB	
COc1ccc(OC)c2c1CN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)C[C@@H]2O	8705957	PFBUFSCKGGZNLW-GUYCJALGSA-N	382.416	2.419	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@H](/C=N\Cc3ccccc3OC)C2=O)cc1	408528014	APEAEHYMFNREFQ-IXGURIBZSA-N	381.388	2.174	30	40	GEEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	408944345	UKONCODWVBHGPB-FOWTUZBSSA-N	391.339	2.273	30	40	GEEB	
CC(C)(C)c1cc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)ncn1	1888843167	RXJXDQMDCGYAJN-UHFFFAOYSA-N	378.480	2.440	30	40	GEEB	
Cc1cc(N(C)C)nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)n1	1888913293	CODZNYWGCFMTOP-UHFFFAOYSA-N	377.496	2.323	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4OCC)c(C)c(C)n23)n(C)c1=O	4370535	BSVNXQUSWJNJMF-UHFFFAOYSA-N	393.447	2.340	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	5249798	UXKBZXPAQVNTLF-UXXLYEAISA-N	378.397	2.327	30	40	GEEB	
CCc1cc2oc(=O)cc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c2cc1Cl	7976118	GUMOAGKTNQYPGM-UHFFFAOYSA-N	397.818	2.198	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3CCc2ccccc2)n(C)c1=O	8706100	NBLBHPYCBAUZPV-HNNXBMFYSA-N	392.463	2.082	30	40	GEEB	
CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	12880556	YXWOJBBXZUBSNK-UHFFFAOYSA-N	381.431	2.128	30	40	GEEB	
CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)Cc1ccc(C#N)cc1	15516914	IWTBAEDPSVQMQN-UHFFFAOYSA-N	385.489	2.357	30	40	GEEB	
COc1ccc(OCC(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1	65562948	MLKDPNMDMIPHJQ-GOSISDBHSA-N	397.456	2.486	30	40	GEEB	
Cn1cc([C@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccccc21	96096544	ZDFGJGBQQUFNAY-GOSISDBHSA-N	396.834	2.492	30	40	GEEB	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	169683014	OXCJKVDMUSIPEM-SLUPXLTLSA-N	396.184	2.415	30	40	GEEB	
CCN(Cc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	10430567	VQNQXVJLYCMLSB-UHFFFAOYSA-N	375.432	2.065	30	40	GEEB	
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)C2(C#N)CCCCC2)c1	39589766	UJOAAXOSMRIOQR-UHFFFAOYSA-N	385.464	2.261	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	100937836	SDNUEOONSXNEKS-HAGVPZETSA-N	378.397	2.327	30	40	GEEB	
N#Cc1cccc(C(=O)NCCN2c3ccccc3N(C3CC3)S2(=O)=O)c1	585147656	PGBLPUIKSOSKPI-UHFFFAOYSA-N	382.445	2.022	30	40	GEEB	
C#CCNc1nc2cc3c(cc2nc1NS(=O)(=O)c1ccccc1)OCCO3	7109532	RRCBXGSNSBBBCX-UHFFFAOYSA-N	396.428	2.247	30	40	GEEB	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1	33644249	NSPRFHVOROMMTF-UHFFFAOYSA-N	388.489	2.497	30	40	GEEB	
COc1ccc(CCN2C(=O)C[C@H](Nc3cccc(C#N)c3)C2=O)cc1OC	101847797	UWBQYZQOPKEQJW-KRWDZBQOSA-N	379.416	2.358	30	40	GEEB	
C=CCN(Cc1ccc(C(=O)O)cc1Br)[C@@H]1CCS(=O)(=O)C1	565106566	XTSVMQSLXUWHNC-CYBMUJFWSA-N	388.283	2.322	30	40	GEEB	
N#Cc1cccnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	7052292	ZHQODWIMQFDVRF-HNNXBMFYSA-N	379.507	2.004	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1	8183601	DTBVJFNULNIGHI-KRWDZBQOSA-N	399.472	2.409	30	40	GEEB	
COc1ccc(OCCN2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1	11906255	UDWKBFFCRPYYBD-UHFFFAOYSA-N	378.432	2.173	30	40	GEEB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	12882952	OHBCFFMVSVFVGG-UHFFFAOYSA-N	395.438	2.406	30	40	GEEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1	40087056	QDTORYGSGMBUDZ-UHFFFAOYSA-N	390.399	2.492	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	408531906	HMEDDSSIKNCTGF-AWEZNQCLSA-N	395.371	2.083	30	40	GEEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1	575613222	PSHXWLFXDZTWDA-HNNXBMFYSA-N	391.424	2.333	30	40	GEEB	
C=CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	5262185	IIBBXEMAAMLAPK-UHFFFAOYSA-N	387.461	2.039	30	40	GEEB	
N#CCCn1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(-c2ccccc2)n1	9087017	RZHGEVIDGGGVET-LSFURLLWSA-N	377.368	2.190	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccc(Cl)cc2)n2nnnc2N1	10232459	WJYNDKVRBOUHEN-AWEZNQCLSA-N	385.767	2.244	30	40	GEEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O	14180344	DKUZGOOAAUUUGO-QGZVFWFLSA-N	386.458	2.403	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1	20106635	ZSMBYJNEWGDSOO-UHFFFAOYSA-N	375.406	2.453	30	40	GEEB	
COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409403658	AIRHKHYKTSIBQL-TXFQPVFDSA-N	375.768	2.398	30	40	GEEB	
N#Cc1ccc2c(c1)CCC[C@H]2NC(=O)NCC1(N2CCOCC2)CCOCC1	573073211	YVZWRHSHXZOPFY-HXUWFJFHSA-N	398.507	2.116	30	40	GEEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1N	3524552	KNCDVJVOQZVLHW-UHFFFAOYSA-N	388.497	2.060	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3CCc2ccccc2)n(C)c1=O	4249343	QQDVRUFRQFTUKZ-INIZCTEOSA-N	393.491	2.172	30	40	GEEB	
COC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	4738559	SYQCKCUEOJAKKX-SBUZPKSBSA-N	383.335	2.214	30	40	GEEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(C)cc4)c(=O)n(C)c3nc12	4912413	GZUOBSJIRRBCGS-UHFFFAOYSA-N	377.448	2.309	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1	5972140	YIBKVIPNWLPFEA-IBGZPJMESA-N	388.424	2.406	30	40	GEEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	8921832	GZZYTCYUXJDQPB-BQYQJAHWSA-N	387.486	2.166	30	40	GEEB	
O=C(O)[C@@H](CS)n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O	40396624	DQPWXVYWXSSJHV-OAHLLOKOSA-N	384.392	2.406	30	40	GEEB	
C=CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1F	3323370	COXNUUSYZQYACA-UHFFFAOYSA-N	392.408	2.370	30	40	GEEB	
S=C(NC[C@@H]1CCCO1)N/N=C/c1cc2c(cc1Br)OCO2	7782700	LUJMDGYENXDFMO-MJRCGYGRSA-N	386.271	2.155	30	40	GEEB	
CN1CCN(/N=C/c2cc(Br)cc(Br)c2O)CC1	21486742	XTCNSJUJVDEVHN-OVCLIPMQSA-N	377.080	2.499	30	40	GEEB	
N#Cc1ccc(N2C[C@]3(COCCN(Cc4cccs4)C3)OCC2=O)cc1	96240137	JTNHGZNJPLJOPZ-HXUWFJFHSA-N	383.473	2.254	30	40	GEEB	
CCOC(=O)C1=C(C)/C(=N\Nc2cc(C(=O)OC)cc(C(=O)OC)c2)N=C1C	100845081	DRGHROYTORZGJK-CJLVFECKSA-N	387.392	2.339	30	40	GEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316650	CQEIESWPUKYCEI-DXNFXHBHSA-N	377.491	2.325	30	40	GEEB	
C[C@@H](Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)C(=O)O	409406964	RVHSPDSQNCBQAL-HTJBVVOSSA-N	388.807	2.333	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2cccs2)CC1	5897109	QRAKGSLTBHTIOE-UHFFFAOYSA-N	378.435	2.039	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O	6548013	SIJSVFCHRFLUEA-UHFFFAOYSA-N	396.790	2.103	30	40	GEEB	
C=CCNc1nnc(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)s1	7989889	RVJWBSPCWILFBM-UHFFFAOYSA-N	389.462	2.451	30	40	GEEB	
Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)c(C#N)c(N)nc2n(C)c1=O	19681738	WDLPTEUECSJRNC-UHFFFAOYSA-N	376.203	2.060	30	40	GEEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OCC)c2)SC1=S	409217010	NFALUAAHDIPDPB-NTEUORMPSA-N	378.475	2.337	30	40	GEEB	
Cc1nn(C2CCOCC2)c2ncc(S(=O)(=O)N[C@@]3(C#N)CC3(C)C)cc12	582647193	VCHDLPFKKCMOBT-GOSISDBHSA-N	389.481	2.062	30	40	GEEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cccnc1	5158333	OYQLOEIKQRNNFZ-LDADJPATSA-N	375.410	2.220	30	40	GEEB	
CCOC(=O)[C@@]1(C#N)[C@H](/C=C\c2ccccc2)C(OC)(OC)C1(OC)OC	17241790	KKGGNFRPXOFJLG-MZVJFUNZSA-N	375.421	2.381	30	40	GEEB	
N#Cc1cccc(NC(=O)COC(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)c1	72270414	OVQRLSJLERHLMS-UHFFFAOYSA-N	378.388	2.232	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	100936866	SFOLKTHNRCWAAE-FQTAMUNPSA-N	394.396	2.207	30	40	GEEB	
COC1(c2nc(C3CCOCC3)no2)CCN(c2nnc(C)c(C)c2C#N)CC1	513834682	YGKCPLZMKVKODN-UHFFFAOYSA-N	398.467	2.384	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCNC(=O)c2ccncc2)c1	575405131	WCRJRCFOKTVTNM-IBGZPJMESA-N	390.443	2.004	30	40	GEEB	
CCN(CC)C(=O)COc1ccc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1	4425852	FDTCMPXRKORBPF-IBGZPJMESA-N	383.452	2.403	30	40	GEEB	
C=CCN[C@@H](CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)C(=O)O	5258937	WQMADHGWPRGOAX-LBPRGKRZSA-N	380.466	2.361	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(Cl)cc2)n(C)c1=O	8710215	IABZGADTUFPCGA-UHFFFAOYSA-N	398.854	2.132	30	40	GEEB	
C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1F	8938713	FKDUZWMFSNWRCP-UHFFFAOYSA-N	392.452	2.327	30	40	GEEB	
C=CCN1C(=O)C[C@H](C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1	13115946	ZBOKXKGYZDWCEJ-ITZAQCPESA-N	375.450	2.117	30	40	GEEB	
C=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1	1143167529	NBVXVDPYAKCUMK-UHFFFAOYSA-N	394.406	2.490	30	40	GEEB	
CN(CCCNC(=O)c1ccc(/C=N/O)nc1)CCCN(C)Cc1ccccc1	5025493	ZGWMOSSZJKBYAW-KOEQRZSOSA-N	397.523	2.464	30	40	GEEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1	8299615	JJMFDTCEBJBJFZ-WDYCEAGBSA-N	381.480	2.006	30	40	GEEB	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1F	16736490	OOXXALLULIQKTP-SFHVURJKSA-N	399.422	2.369	30	40	GEEB	
O=C1/C(=C/c2ccccc2)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	22468280	QQYWJMAZTDVBFG-ZHZULCJRSA-N	380.444	2.118	30	40	GEEB	biogenic
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N	25446788	RCGNSFDATIBAFB-UHFFFAOYSA-N	381.527	2.358	30	40	GEEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1oc(C)nc1C)C(=O)O2	100820593	DYZXGRYHTLMNPT-MDWZMJQESA-N	376.390	2.183	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(OC)ccc3OC)C2=O)c1	408529134	CCXTZFFYQIQDJA-OAHLLOKOSA-N	397.387	2.314	30	40	GEEB	
CCOC(=O)[C@]1(CN(C)c2ccccc2)C(C(C)=O)=CNc2c(C#N)cnn21	1582166	SSHXDBDLOUCAHK-FQEVSTJZSA-N	379.420	2.048	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O	5289383	YBXUGUFMDTXVKC-KBXCAEBGSA-N	375.450	2.087	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N(C)C	6589706	ZMILNMXUGBVKJR-IBGZPJMESA-N	391.493	2.078	30	40	GEEB	
COc1ccc(OC)c(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	8130277	PNWJJQYCSADSIE-XSFVSMFZSA-N	390.461	2.475	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(C)c(C)n23)n(C)c1=O	8656214	AHUXPYKGHDDZJD-UHFFFAOYSA-N	381.411	2.471	30	40	GEEB	
N#Cc1cccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1	13684807	UIQKJIQSWYGMKZ-OAHLLOKOSA-N	384.461	2.245	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c(C)n1	13729576	NWZCUUAGIXFPAY-KRWDZBQOSA-N	384.436	2.216	30	40	GEEB	
CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OC)c(OC)c1	20057981	UNFQHSBGJPWFLP-SFHVURJKSA-N	376.453	2.330	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	97968454	LJWGUIXGRDYBRM-RGEMVIMISA-N	395.550	2.400	30	40	GEEB	
O=C(O)C[C@@H]1S/C(=N\N=C\c2ccccc2O)N(c2ccc(O)cc2)C1=O	1206008	ZYQFBMNMGDEGFH-ZUDFPBEBSA-N	385.401	2.411	30	40	GEEB	
C1CCN(c2nc(N/N=C3/CN4CCC3CC4)nc(N3CCCCC3)n2)CC1	4545042	HGWVIKZMKXIVCO-ULJHMMPZSA-N	384.532	2.346	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)c(C)n23)n(C)c1=O	12374148	AZNQYVADPXSVPL-UHFFFAOYSA-N	393.447	2.340	30	40	GEEB	
N#Cc1ccc(NCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1	12549497	QPADKVDZTSJRIQ-GOSISDBHSA-N	375.494	2.319	30	40	GEEB	
C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C\c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	17106642	SPWSUFUPTSJWNG-LIMLNZRCSA-N	389.459	2.383	30	40	GEEB	biogenic,in-vitro
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	20292919	APOHMDIDYYPRDM-INIZCTEOSA-N	382.328	2.258	30	40	GEEB	
Cc1cc(C(C)(C)C)ccc1OC[C@H](O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31560486	RGCXQDDORYETTC-GOSISDBHSA-N	397.475	2.262	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)c1	58208776	YKPJBXCARJAWGT-INIZCTEOSA-N	375.494	2.408	30	40	GEEB	
CCOc1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309072	XJLJRIGWXACAPA-NHYXNVPJSA-N	380.491	2.097	30	40	GEEB	
CCS(=O)(=O)N1CCC(CNc2nc(C(F)(F)F)ccc2C#N)CC1	544416268	XVKUWSCAMSOZLR-UHFFFAOYSA-N	376.404	2.446	30	40	GEEB	
CN(c1nccnc1C#N)C1CN(c2ncnc(-c3ccc(F)cc3)c2F)C1	1775974733	NJSHSXHTAPHQKQ-UHFFFAOYSA-N	379.374	2.408	30	40	GEEB	
COc1ccc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc1	14123114	CKNVQSGIDMSMEQ-LJQANCHMSA-N	389.452	2.405	30	40	GEEB	
COc1ccccc1OCCNC1=C(NC(C)=O)C(=O)c2ccccc2C1=O	19890322	LNFDKMGEKSWDDZ-UHFFFAOYSA-N	380.400	2.091	30	40	GEEB	
Cc1cc(O)c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1ccco1)O2	20591561	IXXFPYOISKWBIV-PDGQHHTCSA-N	384.432	2.020	30	40	GEEB	
N#C[C@H](NC(=O)CS(=O)(=O)C1CCCC1)c1cccc(Br)c1	95393519	XSYMJUSXHSFYLX-AWEZNQCLSA-N	385.283	2.487	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1	225479472	IPWUWFGQFBFVCH-SFHVURJKSA-N	388.431	2.277	30	40	GEEB	
CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1	826976	VDRZANDQXVHSRF-QZTJIDSGSA-N	382.420	2.120	30	40	GEEB	
COc1ccc(N2C(=O)C[C@H](S/C(N)=N/N=C/c3ccccc3O)C2=O)cc1	3014634	IIFFXOTUGPQLDF-XYHOIZSOSA-N	398.444	2.115	30	40	GEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	5006488	DMZVKBJAWAEGHL-LFIBNONCSA-N	392.367	2.079	30	40	GEEB	
CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1	6671595	NNDHGJAZLRHBCN-TVQRCGJNSA-N	380.426	2.318	30	40	GEEB	
C[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12813289	KRINLGUSKQVDJK-OAHLLOKOSA-N	375.494	2.360	30	40	GEEB	
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	102690425	BOXVZCRJFHCCIO-KLHDSHLOSA-N	398.463	2.429	30	40	GEEB	
CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	2328612	YEZGSHXTNMGRGR-HNNXBMFYSA-N	395.463	2.282	30	40	GEEB	
COCCN1C(=O)/C(=C\c2nc(C#N)c(N3CCCCC3)o2)SC1=S	5163180	FCTJPTBNTUNSOR-FMIVXFBMSA-N	378.479	2.384	30	40	GEEB	
C=CCOc1cccc(/C=N/n2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)c1	5272496	SFDOFMDNRBHETE-CIAFOILYSA-N	381.388	2.154	30	40	GEEB	
COc1ccc(/C=N/C(=O)c2cnn(-c3ccccc3)c2N)c(C(=O)O)c1OC	5478049	XIADYLUIRPWHSM-LSHDLFTRSA-N	394.387	2.429	30	40	GEEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccccc1	12362653	DCHGUTAENRAUKO-ZVHZXABRSA-N	388.431	2.308	30	40	GEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CN(Cc3ccc(F)cc3)C3CC3)CC2)o1	31583203	PNXYOQLNLILVHL-UHFFFAOYSA-N	397.454	2.307	30	40	GEEB	
CS[C@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716350	DALKWEUJFQTUQI-YJYMSZOUSA-N	375.446	2.351	30	40	GEEB	
C=CCN1/C(=N\C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101225061	GAOXBPQNSSAYMA-HJUNTIBCSA-N	384.910	2.166	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	101376601	CBPALDDKEDMHFD-MXBWOIAOSA-N	382.416	2.160	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)CC(=O)[C@]3(C)[C@H]1C2	514288186	UITGVOXJDDHQNX-KEGGMGPSSA-N	378.465	2.262	30	40	GEEB	biogenic,in-vitro
N#Cc1cc2c(nc1N1CC(Cn3nc(-c4cccnc4)ccc3=O)C1)CCC2	585606231	SHBFHRSGDLITOZ-UHFFFAOYSA-N	384.443	2.197	30	40	GEEB	
O=[N+]([O-])c1cccc(/C=N\N2CCN(/N=C\c3cccc([N+](=O)[O-])c3)CC2)c1	4990727	CWEHKNGBRVUIRN-AXPXABNXSA-N	382.380	2.489	30	40	GEEB	
N#Cc1c(SCCN2CCOCC2)nc(N2CCOCC2)c2c1CCCC2	20573606	KWIHXOYFJPGCRP-UHFFFAOYSA-N	388.537	2.093	30	40	GEEB	
N#Cc1ccnc(N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c1	48265403	BPGVQZBYYSAXQA-UHFFFAOYSA-N	389.459	2.433	30	40	GEEB	
C=CCN(C(=O)Nc1ccc(N2CCOCC2)cc1C)[C@H]1CCS(=O)(=O)C1	95446496	HQPANWLXTJLMBI-KRWDZBQOSA-N	393.509	2.039	30	40	GEEB	
CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	2263103	PVJCJZUHDKNZPL-OAHLLOKOSA-N	395.463	2.138	30	40	GEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6812713	NFEFJZYLPDURSY-UYTDBDHRSA-N	385.376	2.171	30	40	GEEB	
N#Cc1cnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nc1N	7695628	UCAFXJFTFQCYIG-UHFFFAOYSA-N	388.884	2.025	30	40	GEEB	
CCCCCCCn1c(S[C@H](C)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C	8426351	GXIWWWSSCSOFAD-GFCCVEGCSA-N	396.513	2.437	30	40	GEEB	biogenic
COc1ccc(Cc2nnc(N/N=C/c3ccccc3O)nc2O)cc1OC	8691587	HNDKVDKUPQTCKF-RGVLZGJSSA-N	381.392	2.337	30	40	GEEB	
C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	32863268	XWZADTUUFBNFEQ-RDJZCZTQSA-N	390.509	2.153	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	408535777	OSUGIVUYCZMQOP-MRXNPFEDSA-N	395.371	2.083	30	40	GEEB	
N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)N3CCCO3)cs2)n1	585294970	WSIDJEPXEKSPDE-CQSZACIVSA-N	385.453	2.115	30	40	GEEB	
N#Cc1ccccc1OC[C@@H](O)CNCc1ccccc1CN1CCC(O)CC1	600730507	PUDQBEWITXYTIS-QFIPXVFZSA-N	395.503	2.044	30	40	GEEB	
C=CCn1c(C)cn2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc12	4251026	PDJKHYWPWQXWAY-UHFFFAOYSA-N	383.839	2.346	30	40	GEEB	
COc1ccc(C(=O)/C=C2/NC[C@@H]3c4ccccc4CCN3C2=O)cc1OC	4577226	GZIAUWSRQYWZMU-XCMFGDQWSA-N	378.428	2.500	30	40	GEEB	
CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	5673645	PXZXQJUDRCVXQG-MRXNPFEDSA-N	381.432	2.047	30	40	GEEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(c2cccc(F)c2C#N)CC1	22261828	UOQZFOKYILIKHR-UHFFFAOYSA-N	378.429	2.203	30	40	GEEB	
C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	47347473	NXDTUXGXPQPYJO-IBGZPJMESA-N	380.360	2.312	30	40	GEEB	
CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(C(=O)c1ccc(C#N)cc1)C2	96237926	HPGMANPXZHHUJF-QFIPXVFZSA-N	392.434	2.261	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@H](C(=O)c3ccccc3)[C@]12C#N	105106705	BFPCQEWUBCLBIQ-WDSOQIARSA-N	392.419	2.368	30	40	GEEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c(Cl)cc1OCC(=O)O	814150	FWKVVTPDWFSELH-MRXNPFEDSA-N	382.800	2.419	30	40	GEEB	
COc1ccc(C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	4818551	ADNLNFSBXJJIST-UHFFFAOYSA-N	393.451	2.266	30	40	GEEB	
COc1ccccc1N1CCN(C2=NC(=O)[C@@H](C#N)C3(CCC(C)CC3)N2)CC1	20636703	BVUJWWZYRDHSPF-PSCUFVCCSA-N	395.507	2.392	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3)CC2)cc1	23990061	HAIOCAFSFBRZFS-FQEVSTJZSA-N	391.475	2.002	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	32508336	BZYJJRPBYJBBTA-WMEZAZGNSA-N	396.534	2.482	30	40	GEEB	
N#Cc1cc(F)c(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(F)c1	60197035	WQORIDBAHPRGBG-UHFFFAOYSA-N	387.415	2.228	30	40	GEEB	
C=CCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O	239562580	DPWZGYIZQCRJHC-ZWJPJJENSA-N	390.476	2.323	30	40	GEEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)ccc1O	2481498	HSJTZQRWWFCFPX-GOSISDBHSA-N	383.400	2.362	30	40	GEEB	
C=CCn1c(C)nnc1SCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1	6909387	SGFJFNLNGRRLKG-UHFFFAOYSA-N	385.449	2.356	30	40	GEEB	
CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C(C)C)C2=O)cc1	7126792	GEWAREBGAXCMSL-RTWAWAEBSA-N	384.480	2.461	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2Cl)n(C)c1=O	8706296	CZAWSFJRKSAISQ-UHFFFAOYSA-N	398.854	2.132	30	40	GEEB	
COCCN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1ccco1	58178973	PBIXKXXGLREQBM-UHFFFAOYSA-N	379.420	2.424	30	40	GEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225030041	HOADLDBZNVCKQL-UHFFFAOYSA-N	389.389	2.029	30	40	GEEB	
C/C(Cl)=C/Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	4696892	VGTCDNAPZNIXNN-VBWGNYHVSA-N	386.843	2.402	30	40	GEEB	biogenic
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)[C@H](CC(=O)O)S1	5023389	MYLPBEZLXUHECQ-MEBUONCMSA-N	391.840	2.230	30	40	GEEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1	5325254	VBNAMHIERXFFRT-AYGAQVIVSA-N	384.910	2.347	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C1=C(N2)c2ccccc2C1=O	5756579	NJDQXAIAOLWISX-HNNXBMFYSA-N	389.386	2.388	30	40	GEEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C	8706196	ZOYWGBRLMMQTHB-UHFFFAOYSA-N	392.463	2.025	30	40	GEEB	
C=C(C)CN(CC)C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1	20973484	CBRDQGIIOLIXPD-OAHLLOKOSA-N	381.860	2.407	30	40	GEEB	
Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	34898211	GKFIOZSVBNMCFA-UHFFFAOYSA-N	387.461	2.483	30	40	GEEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408536143	PXGKMTWSGBTGGM-LMRQPLJMSA-N	384.392	2.489	30	40	GEEB	
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCOCC1	7881156	LTCCXDDIUSSCSO-UHFFFAOYSA-N	399.472	2.334	30	40	GEEB	
O=C1O[C@H](OCC#CCO[C@@H]2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl	18127334	RVNZYECYGFHVQA-TXEJJXNPSA-N	387.986	2.167	30	40	GEEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2cccs2)c1	23243091	LOAPEWRHVMVGKG-UHFFFAOYSA-N	385.492	2.020	30	40	GEEB	
C#CCN1CCCC[C@@H]1C(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1	48332507	TUULWUXMRLGJRK-OAQYLSRUSA-N	399.510	2.477	30	40	GEEB	
O/C(=N\c1nc(Cc2ccc(F)cc2)n[nH]1)[C@@H](c1ccccc1)n1cnnn1	95472412	LQKWFWGMKBLVMB-MRXNPFEDSA-N	378.371	2.399	30	40	GEEB	
C=C(C)Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)cc1	11566395	DXFZVCDZOYTZPF-UHFFFAOYSA-N	375.450	2.372	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1)c1cccs1	13207898	ISVNCFQAAYJQIC-MRXNPFEDSA-N	389.429	2.041	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21	101317087	IRLMFWJWLVIJQL-NYAYQYMKSA-N	391.518	2.326	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(c5ccc(C#N)cn5)C[C@H]4C3)ncn2)n1	585614044	DKRNELRUXLDLAF-ROUUACIJSA-N	386.463	2.118	30	40	GEEB	
C[C@@H]1C[C@@H]2CN(c3nccc(C#N)n3)C[C@H]2N1c1nccc(C(F)(F)F)n1	1888843150	NPWCQKNTOGIAGZ-NQBHXWOUSA-N	375.358	2.261	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccsc2)CC1	6880460	PLJKXEJVGHFEIC-AATRIKPKSA-N	387.486	2.166	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3CCc2ccccc2)n(C)c1=O	8706099	NBLBHPYCBAUZPV-OAHLLOKOSA-N	392.463	2.082	30	40	GEEB	
N#Cc1ccccc1CN1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21	15401809	VERGNEQWHCVSOQ-UHFFFAOYSA-N	383.473	2.142	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)NCC(F)(F)F)c2ccccc2)c1	16047015	TWIVBRMVBGLUBD-UHFFFAOYSA-N	397.378	2.432	30	40	GEEB	
CC(C)Cn1nc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)ccc1=O	2298041220	GXYKPRVKSBUDBL-UHFFFAOYSA-N	392.507	2.371	30	40	GEEB	
COCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O	2637806	ROFFMEUUNIRQGL-LJQANCHMSA-N	388.493	2.189	30	40	GEEB	
Cc1ccc(C(=O)C[C@@H]2S/C(=N\N=C3\CSC(=O)N3)NC2=O)cc1C	12583144	YUXZOMYRUGPLSF-LBPRGKRZSA-N	376.463	2.234	30	40	GEEB	
N#Cc1cccc(NC(=O)N2CCc3nc(N4CCCCC4)[nH]c(=O)c3C2)c1	13564783	ZGRCXRMDBQXEST-UHFFFAOYSA-N	378.436	2.222	30	40	GEEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccn1)c1c([nH]c(=O)[nH]c1=O)N2	18200796	YPBPOFHDUHOTJG-QFYYESIMSA-N	376.372	2.009	30	40	GEEB	
C[C@H](C(=O)NCc1ccccc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1	29243709	QBNQHQBYNNWOJI-OAHLLOKOSA-N	379.464	2.251	30	40	GEEB	
C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	32863270	XWZADTUUFBNFEQ-NVXWUHKLSA-N	390.509	2.153	30	40	GEEB	
CCOC(=O)c1nc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)cs1	40154036	GWHLBIUBWVSWHH-UHFFFAOYSA-N	387.465	2.379	30	40	GEEB	
COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O	73208553	GNLYYCVNUDCIJR-MOSHPQCFSA-N	383.456	2.232	30	40	GEEB	
COc1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)cc(OC)c1OC	90610497	XIQIIABCBUWOFK-UHFFFAOYSA-N	399.399	2.253	30	40	GEEB	
CC1=NNC(=O)[C@@H]1[C@H](c1ccccc1I)C(C#N)C#N	100023296	LQGHVVYSMAHZNL-STQMWFEESA-N	378.173	2.160	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F	102751405	CKWQEOKIIUAQLF-GROYHEBESA-N	386.427	2.149	30	40	GEEB	
C=CCSc1nnc(NC(=O)[C@@H](c2ccccc2)N(C)S(C)(=O)=O)s1	225831450	APDBDYATEGVDFC-GFCCVEGCSA-N	398.535	2.387	30	40	GEEB	
CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N(C)CC#N	5415208	QKTZDPKGMPKPGG-HOTGVXAUSA-N	393.509	2.104	30	40	GEEB	biogenic,in-vitro
Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)s1	10452387	YSNKXTFXLGNVFL-UHFFFAOYSA-N	375.475	2.075	30	40	GEEB	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	13739508	NVNSTVRCLXEAND-UHFFFAOYSA-N	390.852	2.238	30	40	GEEB	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3)cc2)cc1	32855674	NIKBQHUPPPEDGG-UHFFFAOYSA-N	393.490	2.266	30	40	GEEB	
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(CCC#N)Cc1ccco1	58195860	BSYCFXJGOJJFGR-UHFFFAOYSA-N	377.404	2.218	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc([N+](=O)[O-])c1O	100300636	HGHIZIFUXFKANL-BTCMLYGJSA-N	397.387	2.086	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311498	UXKBZXPAQVNTLF-HAGVPZETSA-N	378.397	2.327	30	40	GEEB	
CCOc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc(Br)c1O	103651273	BAGSIYHXZIDVHV-GIDUJCDVSA-N	385.243	2.358	30	40	GEEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	4889381	YFOAOCKUMBFALW-QLFBSQMISA-N	384.436	2.040	30	40	GEEB	
COC(=O)[C@@]1(OC)C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1c1ccccc1	5445661	SFTIAGMWTXCJEP-NRFANRHFSA-N	397.383	2.253	30	40	GEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NCc2cccs2)CC1	26949367	CHQFKAFQCKJVND-UHFFFAOYSA-N	397.460	2.306	30	40	GEEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	408537041	UKNKTORGDIPKLN-ZDUSSCGKSA-N	383.335	2.214	30	40	GEEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	7440306	VERJKMBXXVHKNJ-UHFFFAOYSA-N	385.401	2.467	30	40	GEEB	
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N[C@](C)(C#N)C1CC1	32668200	XLIHRUJDRQWLAW-QGZVFWFLSA-N	398.385	2.264	30	40	GEEB	
CNC(=O)c1nnn(/N=C\c2ccc(C)cc2)c1OCC(=O)c1ccc(C)cc1	33337999	GAGNQHXULMVXCT-FMCGGJTJSA-N	391.431	2.398	30	40	GEEB	
COC(=O)[C@]1(O)C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1	100779983	WOSXGIOYGIYJBX-LJQANCHMSA-N	387.775	2.243	30	40	GEEB	
CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(C)N1	7716580	BGYUDJQNVXTGRP-RBUKOAKNSA-N	385.427	2.103	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1cccc(F)c1)N(C)C	40007687	VQXBRHLVFSDHLP-IBGZPJMESA-N	384.455	2.354	30	40	GEEB	
COc1ccccc1OCC(=O)NCC1CCN(c2ncccc2C#N)CC1	70929226	LTZFSWOLSKSYPJ-UHFFFAOYSA-N	380.448	2.373	30	40	GEEB	
CCOC(=O)c1c(NC(=O)C[C@H]2S/C(=N\C)N(C)C2=O)sc(C)c1C	100766224	AQMWZJMIANAXFM-ILIMUTSYSA-N	383.495	2.430	30	40	GEEB	
N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	8125642	NRXLWWRKYAELBD-UHFFFAOYSA-N	385.445	2.026	30	40	GEEB	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C	8706251	GEJHLAQZQSEPOP-CYBMUJFWSA-N	396.426	2.027	30	40	GEEB	
C=CCNc1nc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cs1	12766871	AFXGVJVGSWLBBQ-MRXNPFEDSA-N	387.461	2.498	30	40	GEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1	13724393	RUGYIJTTZZGALW-MRXNPFEDSA-N	388.493	2.238	30	40	GEEB	
CCc1nc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)c2c(n1)c(C)nn2C	28557599	LXTKFTXOZICBED-UHFFFAOYSA-N	389.463	2.068	30	40	GEEB	
N#Cc1cccc([C@H](c2nnnn2CCc2ccccc2)N2CCC(O)CC2)c1	57710695	LPZCTVSZHAHUHR-OAQYLSRUSA-N	388.475	2.334	30	40	GEEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101265716	CQUAAHWMEOWMQJ-QDASYUEBSA-N	380.491	2.147	30	40	GEEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(N(C)C)cc2)C1=O	408535739	OPJSKRFUXDICFM-OAHLLOKOSA-N	380.404	2.363	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4OCC)c(C)cn23)n(C)c1=O	4370401	KPNQJWJXTAMLKV-UHFFFAOYSA-N	393.447	2.422	30	40	GEEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1O	13121688	ZNWKPASUJMUIJZ-BUVRLJJBSA-N	397.483	2.240	30	40	GEEB	
O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21	19991105	PSFBEPOVEIOALP-BREAQWACSA-N	392.455	2.183	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	32507252	QXEBKRBTKHHLFW-ZZSRJQSASA-N	382.507	2.343	30	40	GEEB	
N#Cc1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3)nccn2c1=O	49008209	YSSJPJUJAGBLPC-UHFFFAOYSA-N	386.371	2.194	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318015	LIYAUHWLYPEMEU-IDOAYUAOSA-N	396.490	2.063	30	40	GEEB	
CC(C)C12CN3CCN(CC(C3)/C1=N/NC(=S)N[C@@H](C)c1ccccc1)C2	101618839	OFWAPYSLHCQOPC-GWNMVXLDSA-N	385.581	2.471	30	40	GEEB	
CC1(C)CC(=O)C(=CNCN2CCN(C(=O)Nc3ccccc3)CC2)C(=O)C1	101622655	VBWMHQHNIJSKDF-UHFFFAOYSA-N	384.480	2.225	30	40	GEEB	
COc1cc(/C=N/CCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O	4387427	NBVGFQOJFICYHM-WOJGMQOQSA-N	393.421	2.015	30	40	GEEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C#N)cc1	4895606	UECQPHIZJBPEDR-UHFFFAOYSA-N	378.432	2.106	30	40	GEEB	
O=C(Oc1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1)c1cccnc1	7783027	DIQLBXTWSZMUEM-CBVHTYNASA-N	384.461	2.278	30	40	GEEB	
Cc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)NC(C)(C)C	8718200	DNVNHKQCNDQSOU-UHFFFAOYSA-N	389.481	2.087	30	40	GEEB	
Cc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N/N)C2=O)c1	18121061	JPZHGAYRICRIRF-PUAIJGIWSA-N	392.440	2.454	30	40	GEEB	
O=S(=O)(/N=C(\O)CCS(=O)(=O)C1CCCC1)c1ccc(F)cc1F	48459237	ZAVMITJXDBGCLK-UHFFFAOYSA-N	381.422	2.358	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CC(=O)O)c(OC)c1	5408771	RRJPAVDOMKZEGF-GHNGSUTGSA-N	397.383	2.210	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	32504785	UQEDODYSCXNKHR-MHLBVLOLSA-N	382.507	2.343	30	40	GEEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)NC[C@@H]1CCCO1)OCCO3	35289041	WSDLYAFSEHZDOY-AWEZNQCLSA-N	385.445	2.265	30	40	GEEB	
Cc1nc(C(N)=S)sc1C(=O)C/C(=N\N)C(=O)Nc1ccc(Cl)cc1	104297202	BQWVJEBWXZCJSP-UFFVCSGVSA-N	395.897	2.265	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	408537465	VPVKKENVAXRWEU-MRXNPFEDSA-N	379.372	2.383	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl	9926801	NIUIGJWUSUHOHE-OAHLLOKOSA-N	386.835	2.303	30	40	GEEB	
COc1ccc(OC)c2c1CN(CC(=O)N(C)C1(C#N)CCCCC1)C[C@H]2O	30588629	KJGMTQPJWYXGOY-MRXNPFEDSA-N	387.480	2.238	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32508396	JWQWPWIWYRCKMJ-GGNAOWBESA-N	382.507	2.343	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225489918	BTCNMOJPUXBQBF-CYBMUJFWSA-N	378.841	2.234	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408538279	ZWOCGBPDSBCNLQ-CQSZACIVSA-N	379.372	2.383	30	40	GEEB	
C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(CC)cc2c1=O	3326989	DNYJPNYYBCSBNZ-UHFFFAOYSA-N	379.507	2.157	30	40	GEEB	
CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3COc4ccccc4O3)c2C#N)C1	4275227	YTSWFZACSOPJIJ-INIZCTEOSA-N	383.429	2.303	30	40	GEEB	
Cc1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1	6281738	CXARCILXNZHVLK-LTGZKZEYSA-N	396.432	2.470	30	40	GEEB	
N#Cc1ccsc1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1	8762008	ZXULTDVSDYGHBB-UHFFFAOYSA-N	390.494	2.114	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(C)n1	20713954	YHJBUHWQIBXBHY-MRXNPFEDSA-N	386.477	2.295	30	40	GEEB	
C/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1	32666026	GJASHQBQQRXMRN-JOJRYIPASA-N	382.445	2.442	30	40	GEEB	
COc1cccc(/C(O)=N/S(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1	46930342	ZCOJALFCZLBQPU-UHFFFAOYSA-N	378.406	2.356	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@@H]1C2	514287897	HOYDSWRNOPSBBD-DECNHPNNSA-N	380.481	2.054	30	40	GEEB	biogenic,in-vitro
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccnc3)CC(=O)N21	2103703	OAVNYPICESTUHH-AMAFCZHPSA-N	387.443	2.428	30	40	GEEB	biogenic
N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	3381290	YELRMEIASSWUID-UHFFFAOYSA-N	394.355	2.350	30	40	GEEB	
Cc1c(NC(=O)/C(C#N)=N/Nc2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C	6508916	IEIZOXGHCWRNNY-NLRVBDNBSA-N	399.414	2.286	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2C1=O	8134096	VHAZDNQQBHUNGH-UHFFFAOYSA-N	380.400	2.416	30	40	GEEB	
Cn1ccnc1[C@@](O)(CC(=O)O/N=C(\N)c1cccc(Cl)c1)C(F)(F)F	24992909	YHUIRBQMQLULDK-AWEZNQCLSA-N	390.749	2.077	30	40	GEEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2ccnc(Cl)c2)c(OC)c1OC	95467926	SHSYVLCANKUUAJ-UHFFFAOYSA-N	386.813	2.454	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc4c(c3)OCO4)[C@]2(C#N)C(=O)O)cc1	242701690	WKJWCXOPDUGGNZ-LMMKCTJWSA-N	385.397	2.258	30	40	GEEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	870900	ZPBPATKOUZPPMG-KRWDZBQOSA-N	378.856	2.347	30	40	GEEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1	3546450	LWDVKRFPLMFOMA-UHFFFAOYSA-N	381.388	2.108	30	40	GEEB	
COc1cc(CCNC(=O)COc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC	11081347	HCUGTDPLRIZIMZ-UHFFFAOYSA-N	385.376	2.221	30	40	GEEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1	40087057	BIXJOLZTCODIOM-UHFFFAOYSA-N	381.392	2.223	30	40	GEEB	
CC(C)(C)c1ccc([C@@H](C#N)NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1	66396438	HTTCWJMTNSAVIT-IERDGZPVSA-N	382.464	2.385	30	40	GEEB	
CCCCCCn1c(N/N=C\c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	33908843	CROQDADEZBZJLF-BKUYFWCQSA-N	398.467	2.458	30	40	GEEB	
CN(C)c1nc(N/N=C/c2c(O)ccc3ccccc23)nc(N2CCOCC2)n1	4402270	MYGNUIYRBJFSOG-FYJGNVAPSA-N	393.451	2.079	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F	13724523	UWWHVVHUVKAZHG-KRWDZBQOSA-N	386.427	2.306	30	40	GEEB	
N#Cc1ccc(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	14198873	FAJHKIYAYXTHTP-UHFFFAOYSA-N	375.432	2.477	30	40	GEEB	
C#CCn1cc(CN2CCC(O)(Cn3nc(C)ccc3=O)CC2)c2ccccc21	19131382	XDDMGWMZCXHIIG-UHFFFAOYSA-N	390.487	2.167	30	40	GEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1	19582770	CXFITLZBXHTPFV-SFHVURJKSA-N	381.432	2.230	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccoc1)c1cccs1	253472878	QGIPTFZAPXMQAQ-IBGZPJMESA-N	381.413	2.204	30	40	GEEB	
COc1ccc(N2CCN(C(=O)COc3ccc(C#N)cc3OC)CC2)cc1	3417532	IVUSFRNIXCOZPY-UHFFFAOYSA-N	381.432	2.303	30	40	GEEB	
COC(=O)/C=C1/S/C(=N/N=C/c2cc(OC)c(OC)c(OC)c2)N=C1O	9046204	VOURGIHSXLVWSS-RZKYTRJLSA-N	379.394	2.163	30	40	GEEB	
COCCCN1C(=O)C(O)=C(C(=O)C2CC2)[C@H]1c1ccc(OC)c(OC)c1	16839831	JKPXQTHIKSURHW-QGZVFWFLSA-N	375.421	2.415	30	40	GEEB	
CCO/N=C(/N)c1ncn(Cc2ccccc2)c1NCC(OCC)OCC	16957933	AFKZGIOSHMUILX-UHFFFAOYSA-N	375.473	2.399	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1	24859879	SSSINIFNMJMZIB-UHFFFAOYSA-N	386.429	2.012	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)Cc1ccc(O)c(O)c1	96011693	ZINFJMBLCAMOFI-LBPRGKRZSA-N	393.447	2.309	30	40	GEEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21	101303395	ZDHIHKFNCVSDMM-WBWGMUNBSA-N	383.882	2.164	30	40	GEEB	
COc1cccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1	102865763	CIYWARQOIHKVJP-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
N=C(N/N=C\c1cccc([N+](=O)[O-])c1)C(=N)N/N=C\c1cccc([N+](=O)[O-])c1	104369020	CSHXMCLBPGZPCS-QJUDHZBZSA-N	382.340	2.005	30	40	GEEB	
COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)ccc1OCC(N)=O	136128360	CLJMANUBTKGACQ-BQLZAMSSSA-N	389.458	2.434	30	40	GEEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)CN1CCCC1=O)Cc1ccccc1O2	12365587	IZCANKMLWZBYFD-HSZRJFAPSA-N	397.519	2.441	30	40	GEEB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)c1ccccc1	32724542	HAYWKLIHCSJSKZ-CQSZACIVSA-N	386.429	2.307	30	40	GEEB	
CCOC(=O)c1csc([C@H](C#N)C(=O)[C@@H]2CSCN2C(=O)[C@H](C)CC)n1	72310894	DMYATRKDCKYIEE-WZRBSPASSA-N	395.506	2.444	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101075774	DPVSWUOKBXEBRG-IDNUSFOCSA-N	389.296	2.070	30	40	GEEB	
CCn1c(SCC#N)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1	4184050	IDYVIPWWUZPQTM-UHFFFAOYSA-N	377.495	2.365	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2C#N)c1	4846945	HJFUNHQGIBWDSM-UHFFFAOYSA-N	393.852	2.479	30	40	GEEB	
C=CCN1C(=O)/C(=C/N[C@@H](CC)Cc2c[nH]c3ccccc23)C(=O)NC1=S	6160337	SVRBEFGOEQGXMW-AOHITCTBSA-N	382.489	2.392	30	40	GEEB	
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)c1	13725740	NYQQHZYZEWCTQW-SFHVURJKSA-N	398.463	2.175	30	40	GEEB	
N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc4c(c3)OCO4)CC2)cc1	39930138	TUKQTHNAIZZPQF-UHFFFAOYSA-N	392.459	2.433	30	40	GEEB	
C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H](C)O1	215687264	YIMHCRDZGBGFKN-LALPHHSUSA-N	389.502	2.317	30	40	GEEB	
COc1cccc(C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)c1	4818556	HBYNEXJXOJSEOX-UHFFFAOYSA-N	393.451	2.266	30	40	GEEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1	4889382	YFOAOCKUMBFALW-SOUVJXGZSA-N	384.436	2.040	30	40	GEEB	
CC(C)(C)N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1C(c2ccc(OCC#N)cc2)=NO[C@H]31	5324006	QTZBGTNBHOMLKS-CFIJBQEISA-N	393.443	2.357	30	40	GEEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	8945074	OWTSARSQLAAJQQ-UHFFFAOYSA-N	397.909	2.414	30	40	GEEB	
C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	20795573	YWNDPKDKGQOYAC-PEBXRYMYSA-N	388.427	2.303	30	40	GEEB	
Cc1ccc(C(=O)N2CCN(C[C@H](O)COc3ccc(CC#N)cc3)CC2)s1	55170237	JRBZOBLTKNTMPK-SFHVURJKSA-N	399.516	2.320	30	40	GEEB	
N#Cc1cccc(Oc2ccc(NC(=O)C(=O)NCCn3ccnc3)cc2)c1	66982650	GZGRNYIBGCTSFH-UHFFFAOYSA-N	375.388	2.302	30	40	GEEB	
C[C@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1	5239211	OSLHOPISHWNEHA-DZGCQCFKSA-N	381.388	2.070	30	40	GEEB	
Cc1cc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc(C(C)C)n1	15357406	ZZOMFOLWLGSPLJ-UHFFFAOYSA-N	385.493	2.291	30	40	GEEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC	20006706	RLBYJGNRVLEYNO-KRWDZBQOSA-N	388.489	2.195	30	40	GEEB	
N#Cc1c(NC(=O)CN2CCN(c3cnccn3)CC2)sc2c1CCCC2	95947300	OMSXWMMUVACFJK-UHFFFAOYSA-N	382.493	2.049	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@@H]1[C@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C	245240374	POZMUPUNEIKAIE-BONWFUQQSA-N	383.553	2.313	30	40	GEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(CO)c4)cnc3c2c1	2270895	SXDZFQYAMDHTTB-LSFURLLWSA-N	378.388	2.270	30	40	GEEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccncc1	5150677	OKLXFNJRIQUGPY-WYMPLXKRSA-N	399.414	2.218	30	40	GEEB	
COc1cc([C@@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)ccc1O	18222355	QRBQBLLISAKHSB-CQSZACIVSA-N	388.383	2.231	30	40	GEEB	
CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1	90611921	RLLAOFKTZGRBGX-QGZVFWFLSA-N	386.839	2.066	30	40	GEEB	
C#CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	226278130	ZKTMQYAQSQPXKE-UHFFFAOYSA-N	383.370	2.119	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(OC)ccc3OC)C2=O)c1	408529128	CCXTZFFYQIQDJA-HNNXBMFYSA-N	397.387	2.314	30	40	GEEB	
N#Cc1ccc(CN2CCOC[C@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1	585103385	DTJPLLGBKQMXRC-HXUWFJFHSA-N	382.489	2.266	30	40	GEEB	
COc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1Cc1ccccc1	14278058	BODCMKNWOUPLDD-UHFFFAOYSA-N	376.416	2.299	30	40	GEEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3cn(C)nc3OC)c2C#N)C1	38805961	LQXVWQWTKNGLEH-UHFFFAOYSA-N	389.437	2.129	30	40	GEEB	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1	67870674	PHHDTGRXNWWZOH-XYJFISCASA-N	397.972	2.447	30	40	GEEB	biogenic,in-vitro
Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2ccccc2Cl)c(O)c2ccccc21	100353801	QJRMZHVHEKNYIB-UHFFFAOYSA-N	395.806	2.200	30	40	GEEB	
COc1ccc(NC(=O)/C(Cc2nc3ccccc3nc2O)=N/O)c(OC)c1	104294507	YTLWDGPEWCMNBO-XQNSMLJCSA-N	382.376	2.364	30	40	GEEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408536140	PXGKMTWSGBTGGM-DUPGQFARSA-N	384.392	2.489	30	40	GEEB	
COC(=O)c1cccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c1	409230598	ZWSQRRHRQXAHSC-HMAPJEAMSA-N	382.416	2.461	30	40	GEEB	
C=CC(=O)NCc1ccc(C(=O)N2CCN(c3ccc(F)cc3C#N)CC2)cc1	1648939812	AFFRADCBCVJJOX-UHFFFAOYSA-N	392.434	2.462	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5322659	BNTCZYKTRORYHC-NHWLHPCLSA-N	396.534	2.338	30	40	GEEB	
CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(C)N1	7716572	BGYUDJQNVXTGRP-MOPGFXCFSA-N	385.427	2.103	30	40	GEEB	
C[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12	7983441	DMVKJJHTGOKEIS-NSHDSACASA-N	381.344	2.198	30	40	GEEB	
C=CCNC(=O)NC(=O)COC(=O)COc1ccc2oc3c(c2c1)CCCC3	10840055	WZFUEZTVWIVPDW-UHFFFAOYSA-N	386.404	2.245	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(F)cc2)n(C)c1=O	13541270	OXONVRVSUUFOJR-ZDUSSCGKSA-N	383.427	2.400	30	40	GEEB	
C=CCn1c(C)cc(C(=O)CSc2nc(=O)[nH]c(C)c2C(=O)OC)c1C	32747189	ZEEJFLBDFNOEMO-UHFFFAOYSA-N	375.450	2.444	30	40	GEEB	
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)N(CC#N)CC2	65563560	VAKSPFHCUOXJFJ-UHFFFAOYSA-N	388.405	2.290	30	40	GEEB	
Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)OCC(F)(F)C(F)F)c1	106888799	PGXCHPOJORKUEJ-UHFFFAOYSA-N	378.365	2.313	30	40	GEEB	
CCNC(=S)N/N=C/c1cc(I)c(OC)c(OC)c1	409371761	HIUMKTGVJFYDRK-VIZOYTHASA-N	393.250	2.126	30	40	GEEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@@]12C(=O)Nc1ccccc12	2181941	ZHGVJFZMFPLLRQ-NRFANRHFSA-N	398.415	2.032	30	40	GEEB	
CC(=O)Nc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	4384699	AGCOENWOGFUGOA-HNNXBMFYSA-N	394.431	2.222	30	40	GEEB	
C=CCN1CCN([C@H](CCCC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	19502153	BVRPWQRCVPLBAT-GOSISDBHSA-N	398.511	2.485	30	40	GEEB	
N#CC(C#N)=c1s/c(=C\c2ccc(F)cc2F)c(=O)n1Cc1cccs1	57025682	PEMTVAKMGNMCNZ-SOFYXZRVSA-N	385.420	2.324	30	40	GEEB	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCC#CCN1CCc2ccccc2C1	77197648	YYRVRSQOXNTYDT-JTSKRJEESA-N	376.456	2.393	30	40	GEEB	
C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1OC	4907104	WUZXMDTZCHUXSN-WJDWOHSUSA-N	380.400	2.497	30	40	GEEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\C3CCCC3)NC2=O)c([N+](=O)[O-])c1	6077745	QIHFYHYZCZXBOH-CQSZACIVSA-N	392.437	2.462	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1	9377616	BUUYLYSAHZKMEA-IBGZPJMESA-N	396.476	2.255	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\Cc3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	16292797	AJYGNBPWKKJFBZ-SJJOQSKNSA-N	395.440	2.328	30	40	GEEB	
Cc1cc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n(CCC#N)n1	58228177	ODZJBLVCNPAHMC-UHFFFAOYSA-N	376.424	2.208	30	40	GEEB	
CN(C(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)C1(C#N)CCC1	95377686	NYOUBJZDGXVEBL-CYBMUJFWSA-N	379.258	2.453	30	40	GEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1	101302457	YDUZXWHRARSSFP-UICBKRPASA-N	382.507	2.058	30	40	GEEB	
CN1CCN(CC#CCOC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1	1889098150	DVLJLJCGFZKCCM-UHFFFAOYSA-N	396.457	2.337	30	40	GEEB	
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	7542908	CHHZBXNSZLCSLR-UHFFFAOYSA-N	395.484	2.194	30	40	GEEB	
CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(C)N1	7716588	BGYUDJQNVXTGRP-RTBURBONSA-N	385.427	2.103	30	40	GEEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2c(C)csc2=O)c1	8036664	VJYZBHHXCUMMDU-UHFFFAOYSA-N	387.461	2.325	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(C(=O)OC)cc2)nc1	8128700	QUNDWGAZMHBYAE-UDWIEESQSA-N	390.465	2.345	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)c1	58208777	YKPJBXCARJAWGT-MRXNPFEDSA-N	375.494	2.408	30	40	GEEB	
CC1=NNC(=O)[C@H]1[C@@H](c1ccccc1I)C(C#N)C#N	100023292	LQGHVVYSMAHZNL-CHWSQXEVSA-N	378.173	2.160	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)n1	102742952	ZZVODQLIRNEYSZ-SELCWUDQSA-N	398.438	2.216	30	40	GEEB	
N#C[C@H](NC(=O)CN1CCN(C2CC2)C1=O)c1cccc(Br)c1	597043641	VWOITUQNPSLDEV-AWEZNQCLSA-N	377.242	2.030	30	40	GEEB	
Cc1[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(=O)c1/C=N/CCO	3140148	GRWBPLUKNXSQNC-LKNXVUQUSA-N	385.239	2.460	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@H]2c2ccccn2)cc1	19972750	GBYJMEXEBZOARH-KRWDZBQOSA-N	382.372	2.143	30	40	GEEB	
C#CCCN1CCN(Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1	22588804	HZHORFKMNWWWNR-UHFFFAOYSA-N	378.520	2.405	30	40	GEEB	
N#CCc1ccc(OC[C@H](O)CN2CCN(CCOc3ccccc3)CC2)cc1	25231092	PZBKTPWIBFZNKI-OAQYLSRUSA-N	395.503	2.189	30	40	GEEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC5(CC4)OCCO5)[C@H]3[C@@H]3O[C@@]132	61996976	NMLZPXZDTHBJLT-FODBMZRFSA-N	391.508	2.351	30	40	GEEB	biogenic
CC(=O)c1ccc(S(=O)(=O)NCC#CCN2CCc3ccccc3C2)cc1	77197674	HYYFPUVOIZCRMM-UHFFFAOYSA-N	382.485	2.229	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1OC	5516480	FXWDVIKESHPKTP-ZMCZCCMCSA-N	382.507	2.405	30	40	GEEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCO2	5813017	PKFCKCUYTGLICI-GFCCVEGCSA-N	395.371	2.451	30	40	GEEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1N/C(S)=N/CCCn1ccnc1	13638292	NLKIDXSQAVTNEL-UHFFFAOYSA-N	381.527	2.230	30	40	GEEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(=O)n(C)n1	23688854	VAFRVAFMKQWBNY-UHFFFAOYSA-N	378.182	2.032	30	40	GEEB	
C=CCn1c(SCc2noc(C(C)(C)C)n2)nnc1[C@H]1CCS(=O)(=O)C1	36734367	SHYPUJONVCSTJX-NSHDSACASA-N	397.526	2.339	30	40	GEEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cn2ncc3ccccc3c2=O)n1	48011801	HKCORTAKNUAAPN-UHFFFAOYSA-N	376.376	2.478	30	40	GEEB	
C[C@@H](NC(=O)C(=O)NCC1CCN(c2ncccc2C#N)CC1)c1ccccc1	70896650	WEZRZDPNHOAIFB-MRXNPFEDSA-N	391.475	2.163	30	40	GEEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	169690728	GYVXFQQQJCYEAG-SEJRLDNASA-N	391.221	2.391	30	40	GEEB	
CN(C)c1nccc(N2CCN(c3nc4cc(Cl)ccn4c3C#N)CC2)n1	557587047	DSGDQPRWHFGKCR-UHFFFAOYSA-N	382.859	2.042	30	40	GEEB	
CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2274006	HTRTWBJHYUVCMS-MRXNPFEDSA-N	380.496	2.295	30	40	GEEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)c(OC)c1	6420299	JVWOHBMDRSVBAQ-SFHVURJKSA-N	383.400	2.274	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl	9926800	NIUIGJWUSUHOHE-HNNXBMFYSA-N	386.835	2.303	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	101312610	DLNYDZSUVYCYMQ-WHUMIJARSA-N	398.506	2.105	30	40	GEEB	
N#Cc1ccc(CN2C[C@H]3CN(C4=NS(=O)(=O)c5ccccc54)C[C@H]3C2)cc1	1889022068	LXFGBJJRZJFXAU-HDICACEKSA-N	392.484	2.071	30	40	GEEB	
CCOC(=O)/C(=N\[C@H]1CCS(=O)(=O)C1)NNc1cc(Cl)ccc1Cl	6891606	NLTPENPOJRQPCO-JTQLQIEISA-N	394.280	2.059	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@@H]1c1ccc(C)cc1	10339301	XRQSKBNZYJOLLE-DYVFJYSZSA-N	380.444	2.204	30	40	GEEB	
Cc1cc(NC(=O)[C@H](C)SC/C(O)=N/c2nc(C(F)(F)F)n[nH]2)no1	36744346	XRNRDNKMOYQQKS-LURJTMIESA-N	378.336	2.468	30	40	GEEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)CC	218200208	BCMABNRTRYZTES-IPYPFGDCSA-N	386.267	2.423	30	40	GEEB	
N#Cc1ccc(N2C[C@@H]3CN(C(=O)C[C@@H]4COc5ccccc5O4)C[C@H]3C2)nc1	1888890105	RFDKJKKPXFHMSU-KZNAEPCWSA-N	390.443	2.078	30	40	GEEB	
CCOC(=O)COc1c(I)cc(/C=N/O)cc1OC	1002151	HDGWGEXUWBRAKC-MKMNVTDBSA-N	379.150	2.050	30	40	GEEB	
CC(C)(C)N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1C(c2ccccc2OCC#N)=NO[C@H]31	5205616	OUEIHULMICTVNC-ZDBGYIDJSA-N	393.443	2.357	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1	5516299	XYHGSTQIUGVWLN-QDASYUEBSA-N	382.507	2.487	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2C1=O	8303502	HOGUNSCANARQPT-UHFFFAOYSA-N	395.390	2.318	30	40	GEEB	
Cc1ccc(C(=O)NCCCc2[nH]nc(N)c2C#N)cc1NC(=O)c1ccco1	9318183	XLUQFEHFFWTEJK-UHFFFAOYSA-N	392.419	2.380	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32634513	BEKRDBXYHMTNJB-UEUPWSJBSA-N	388.898	2.360	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@H](/C=C/c2ccccc2)C(OC)(OC)C1(OC)OC	36030378	KKGGNFRPXOFJLG-KCDGHHEVSA-N	375.421	2.381	30	40	GEEB	
CN(CCCC(=O)[C@H](C#N)c1ccccn1)S(=O)(=O)c1ccc(F)cc1	41493439	ZALIXAXDEGHUGZ-MRXNPFEDSA-N	375.425	2.498	30	40	GEEB	
CC(=O)Oc1c(C)c(O)c(C(C)=O)c2c1[C@]1(C)C(=CC(=O)C(C(C)=O)=C1O)O2	104194168	OXKAQVADGMGEIX-FQEVSTJZSA-N	386.356	2.346	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408530979	GCTKIGRYRVXOPD-HNNXBMFYSA-N	395.371	2.083	30	40	GEEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12	4045190	UMIIIYBLSXDHMJ-WGEZERDCSA-N	381.538	2.467	30	40	GEEB	biogenic
COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5341569	GRGFEWGMUYJDHN-CSIMIJJJSA-N	396.534	2.338	30	40	GEEB	
N=C(N/N=C\c1ccccc1[N+](=O)[O-])C(=N)N/N=C/c1ccccc1[N+](=O)[O-]	8616591	XUFCVJOCAYQRKJ-KFSYKRRRSA-N	382.340	2.005	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F)c1ccco1	9436613	MIWZGYPWFWRZAI-MRXNPFEDSA-N	375.352	2.006	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@H](C)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2	12086374	IVCMSQABBJMURS-NYHFZMIOSA-N	382.460	2.320	30	40	GEEB	
COC(=O)/C(CC(=O)c1ccc(OC)cc1)=N\Nc1nc(=O)[nH]c2ccccc12	14134868	SDKADOXHNNJVGZ-KQWNVCNZSA-N	394.387	2.146	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(OC)c(F)c2)cc1	26074361	IJKSXOYZRRWLMU-ZDUSSCGKSA-N	390.436	2.237	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	32507236	VPDBSJZNYVSNAX-UICBKRPASA-N	382.507	2.487	30	40	GEEB	
Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CCOC[C@H]2C#N)cc1	78969997	UMFYXGQWFVFPGC-GOSISDBHSA-N	392.459	2.088	30	40	GEEB	
Cc1nnnn1/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1	84297258	XMNAAVCKHOBOIR-WOJGMQOQSA-N	388.387	2.033	30	40	GEEB	
COc1cccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)c1	4046932	LTZHDZWTWWGHCX-BLXMRYOQSA-N	388.427	2.306	30	40	GEEB	biogenic
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1OC	5369957	DDDMKQGWCBEXFO-KQDATDAWSA-N	388.898	2.360	30	40	GEEB	
COc1ccc([C@@H](CNC(=O)c2ccc(C#N)cc2)N2CCOCC2)cc1OC	12807831	HFNMIFHMKYVWDQ-LJQANCHMSA-N	395.459	2.379	30	40	GEEB	
C#CCNC(=O)CC(=O)N(C)[C@H]1CCCN(C(=O)c2ccccc2C(C)C)C1	1615611065	JBHPROBJLIBVMZ-KRWDZBQOSA-N	383.492	2.013	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	5166064	ALGFVGXWRPVGJG-UHFFFAOYSA-N	382.763	2.244	30	40	GEEB	
N#Cc1nccnc1N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	95468667	NNOLGBTVKKAIHV-MRXNPFEDSA-N	383.253	2.498	30	40	GEEB	
C=C1[C@H](O)[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]34C)O[C@@H]2[C@H]1O	253388150	DXQHDILKRYSUPK-FSLOEWLOSA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
C=CCn1c(SCC(=O)NC(N)=O)nc2sc3c(c2c1=O)CCCCC3	3597804	XZHLJVURDORWRD-UHFFFAOYSA-N	392.506	2.200	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@H](/C=C\c2ccccc2)C(OC)(OC)C1(OC)OC	4568250	KKGGNFRPXOFJLG-OWZUCASDSA-N	375.421	2.381	30	40	GEEB	
COc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)cc1	9329894	BXONBFOQRUWMLT-FMIVXFBMSA-N	392.411	2.390	30	40	GEEB	
CCc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34855065	VEXSNJVAGHLPCJ-UHFFFAOYSA-N	376.438	2.268	30	40	GEEB	
O=C1C[C@@H](/C(O)=N/c2ncn[nH]2)CN1c1n[nH]c2cc(Br)ccc12	95477670	BGTGTHBFXQOBNA-SSDOTTSWSA-N	390.201	2.085	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@H]2Cc3ccccc3CO2)CC1	239578937	DBKXQFYZQKZHNC-ZHALLVOQSA-N	378.432	2.296	30	40	GEEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@]1(C)O	4127502	RNKCJFOKJLSLEY-UGNRZPKXSA-N	390.407	2.324	30	40	GEEB	
COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1	4812197	DTBZKPPLQHXOLR-BZUAXINKSA-N	381.480	2.482	30	40	GEEB	
C=CCN1C(=O)[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2O)C(=O)c2ccccc21	6158442	VVVCNYYPGUAELU-INIZCTEOSA-N	381.344	2.271	30	40	GEEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	8748868	GBXQWPHPHVWXMB-ZHACJKMWSA-N	381.457	2.105	30	40	GEEB	
COc1cc(/C=N/n2c(O)nc3c([nH]c4ccc(C)cc43)c2=O)cc(OC)c1O	8767549	JVIBQMKNSMZCBA-ZVBGSRNCSA-N	394.387	2.497	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1	12567893	ZJPVXPUBMFDZDI-UHFFFAOYSA-N	377.444	2.216	30	40	GEEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1	20008477	SWTHOTAJPGICJJ-GOSISDBHSA-N	388.489	2.195	30	40	GEEB	
N#CCSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1	24922611	YDWROHHIJPONGR-UHFFFAOYSA-N	388.518	2.204	30	40	GEEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3ccccc3F)CC2)cs1	225470881	XTCXXVGSOHKDIZ-UHFFFAOYSA-N	387.480	2.471	30	40	GEEB	biogenic,in-vitro
N#Cc1cc2c(cc1NC(=O)Cn1nnc(-c3ccccc3Cl)n1)OCO2	1423110	HVZWOZIAMBKSPY-UHFFFAOYSA-N	382.767	2.233	30	40	GEEB	
O=C(O)C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N([C@H]2C=CCC2)C1=O	5344322	NVHLGFFLIMZFDT-NLDRDZSTSA-N	388.405	2.422	30	40	GEEB	
CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1	6846085	YNQDHUWZMICSIZ-HXUWFJFHSA-N	388.468	2.105	30	40	GEEB	
C=CCNC(=O)CN1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)C1CC1	19016052	NAOZFCSIJPUPGG-VAMGGRTRSA-N	385.483	2.154	30	40	GEEB	
COc1ccc(C2=NN(C(=O)Cn3cnc(C#N)n3)[C@H](c3ccco3)C2)cc1	21914367	BPVGSAHRPVBOEK-INIZCTEOSA-N	376.376	2.129	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102873239	MCDQHQWGKFFCFF-GROYHEBESA-N	398.371	2.017	30	40	GEEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)SC1=S	408533349	QKBZQWYVLQYBTR-NTUHNPAUSA-N	390.446	2.172	30	40	GEEB	
CC(C)(C)OC(=O)C[C@@H]1CCCCN1CCS(=O)(=O)c1ccc(C#N)cn1	593097257	XBFQXOBRZZXYTP-INIZCTEOSA-N	393.509	2.313	30	40	GEEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	4898015	BOXVZCRJFHCCIO-XUWVNRHRSA-N	398.463	2.429	30	40	GEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1	5302657	YDUZXWHRARSSFP-MPOGACDISA-N	382.507	2.058	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2C1=O	8020546	VTSVQHAYOWIHSF-UHFFFAOYSA-N	395.390	2.318	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9447674	NHSXBBKITZPMQS-NHWLHPCLSA-N	384.498	2.121	30	40	GEEB	
N#CC1(NC(=O)COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCCC1	12962364	DLWSUGOZRHUYEB-UHFFFAOYSA-N	378.812	2.149	30	40	GEEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(OC)c3)c(O)nc12	17196427	GATKCLNNWZAXMD-UFFVCSGVSA-N	394.387	2.491	30	40	GEEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccncc1)C2=O	20504030	YSFAKQMTMISJTD-UYRXBGFRSA-N	384.432	2.498	30	40	GEEB	
COc1cc(/C(O)=N/S(=O)(=O)N(C)Cc2ccccc2)cc(OC)c1OC	48676858	CRZZMOYTCRLHOG-UHFFFAOYSA-N	394.449	2.394	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311495	UXKBZXPAQVNTLF-UUTMHKIPSA-N	378.397	2.327	30	40	GEEB	
C[C@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)Cn1cnc(C#N)n1	590412633	DISIGHWLICZEPA-FZMZJTMJSA-N	379.342	2.157	30	40	GEEB	
C=CCNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O	3293850	OXLWKYKXMVRMKO-UHFFFAOYSA-N	378.384	2.255	30	40	GEEB	
Cc1nnc(SCC(=O)N2CCOCC2)n1/N=C/c1ccc(Cl)cc1	3312696	KYBHQBRGQHLQEL-VCHYOVAHSA-N	379.873	2.073	30	40	GEEB	
O=[N+]([O-])c1ccc(/C=N\N2CCN(/N=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1	17422510	SSNZYPMBMYCENQ-LRVMPXQBSA-N	382.380	2.489	30	40	GEEB	
Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N(C)C	40286822	BBBPGFWOVNRNDP-UHFFFAOYSA-N	387.421	2.372	30	40	GEEB	
C=C(Br)CNC(=O)C(=O)Nc1cccc(Cl)c1-n1cccn1	69279486	LBRNWJZLNBEABI-UHFFFAOYSA-N	383.633	2.489	30	40	GEEB	
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	193993141	JHURLULKEGRNDC-JTQLQIEISA-N	384.306	2.357	30	40	GEEB	
O=C1CSC(N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)=N1	5901426	YLNVJYSBHOGELR-LICLKQGHSA-N	375.431	2.007	30	40	GEEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(O)cc2)cc1	15920111	CZWVXZXLGDWJRQ-GOSISDBHSA-N	383.400	2.362	30	40	GEEB	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)cc1	17079446	QZCRWWDXIJDNQL-VXLYETTFSA-N	389.368	2.436	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O	51316014	VIRCOBAUGWWIEC-UHFFFAOYSA-N	375.428	2.329	30	40	GEEB	
COc1cc(N2CCN([C@H]3/C(=N\O)[C@H]4CC[C@H]3C4)CC2)cc(OC)c1OC	100964793	FZLMMWWFYISYBV-IAMUDNDISA-N	375.469	2.463	30	40	GEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	102543750	DIIACTOCFUCGQO-CFBLSMTOSA-N	382.328	2.101	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1	225800772	QFPBCKFOZSBVFC-KRWDZBQOSA-N	378.432	2.076	30	40	GEEB	
N#Cc1ccc(O[C@@H]2CN(C(=O)Cc3ccsc3)Cc3ccnn3C2)nc1	247746551	QAAZJFUOCMRPJV-QGZVFWFLSA-N	379.445	2.244	30	40	GEEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(O)cc2O)n1	5319426	JAISGNGMUCRDRJ-CIAFOILYSA-N	379.424	2.407	30	40	GEEB	
N#Cc1ccnc(N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1	12521779	AJLOQIZHLPFDIJ-UHFFFAOYSA-N	390.491	2.314	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(F)cc1	15306669	RNKCJFOKJLSLEY-IKVWTGGYSA-N	390.407	2.324	30	40	GEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@](C)(CC)C2=O)nc2ccccc21	25057787	PPBRDENTPOOEJA-GOSISDBHSA-N	387.465	2.066	30	40	GEEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O	32899000	WNSBREDBJNOITF-OPAMFIHVSA-N	381.476	2.291	30	40	GEEB	
C#Cc1cccc(NC(=O)CNC(=O)c2[nH]nc(C3CC3)c2Br)c1	57991358	UMSAYHUZPOUZBE-UHFFFAOYSA-N	387.237	2.399	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1	102752417	FAUHLOKYIYUNTO-HVESIFNPSA-N	386.452	2.003	30	40	GEEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1	4860027	ZYJPVFDRANCLQX-KRWDZBQOSA-N	392.507	2.438	30	40	GEEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1	20192551	JZGYQSNHJCDODD-GOSISDBHSA-N	398.415	2.191	30	40	GEEB	
CN1CCN(c2ncccc2CNC(=O)N(C)Cc2ccc(C#N)cc2)CC1	58283520	IXXFQDJMCGOEPG-UHFFFAOYSA-N	378.480	2.047	30	40	GEEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	22912799	AJLKFRCXOCHGSX-NRFANRHFSA-N	393.487	2.051	30	40	GEEB	
CCN(CCO)c1nc(N)c(C#N)c([C@@H](C#N)Cc2ccccc2F)c1C#N	25637539	ZZSXCMHEHLRVHQ-CQSZACIVSA-N	378.411	2.215	30	40	GEEB	
C=CCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc21	100847627	YRHZLBGSUKVDJK-UHFFFAOYSA-N	389.415	2.146	30	40	GEEB	
C=CCSc1nnc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1	102301622	SGWMSFHZGVWRJF-PHIMTYICSA-N	378.479	2.096	30	40	GEEB	
C[C@@H](Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)C(=O)O	409342514	GRYOLTPVVZYJBR-SNVBAGLBSA-N	387.779	2.490	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1[N+](=O)[O-]	2288906	HLUBKXCMHQQNPJ-OAHLLOKOSA-N	388.376	2.076	30	40	GEEB	
N#Cc1ccc(F)c(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1	22515471	UDPKTLSNRDRVTJ-HXUWFJFHSA-N	381.407	2.182	30	40	GEEB	
CC1=CC(=O)/C(=C\Nc2cccc(-c3n[nH]c(Cn4ccnc4)n3)c2)C(=O)O1	1547200807	HPHDKIPQAUUUHJ-OQLLNIDSSA-N	376.376	2.042	30	40	GEEB	
CN1C(=O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)c2ccccc21	4689241	ZAVLSIINBHBOOT-SFQUDFHCSA-N	385.445	2.472	30	40	GEEB	
N#Cc1ccccc1NC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	6052706	WQKQSLZITPYZIK-UHFFFAOYSA-N	386.433	2.223	30	40	GEEB	
COC(=O)C1=C(C)[C@@](C(=O)OC)(/C(C)=N\O)NC(C)=C1c1ccc(OC)cc1	33690994	DGYCSARTWBIFKR-CWGWECIMSA-N	388.420	2.281	30	40	GEEB	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=O)N3	35323571	VQQKMYWIKXMBRK-SAKMYQHLSA-N	377.360	2.226	30	40	GEEB	
CC(C)OC(=O)COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O	409365347	ZECNCIQYLQUUSB-UHFFFAOYSA-N	381.388	2.315	30	40	GEEB	
COc1cc(/C=N/c2c[nH]c(=O)[nH]c2=O)ccc1OCCOc1ccccc1	2298416	VSTVCKYNQMDOMK-CIAFOILYSA-N	381.388	2.280	30	40	GEEB	
C=CCOc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)nn1-c1ccccc1	3104706	KBSYSUZJMNXWLO-UHFFFAOYSA-N	380.404	2.179	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(F)cc1	4127505	RNKCJFOKJLSLEY-XKGFGPFHSA-N	390.407	2.324	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1cccs1	6813616	DKZNUFKVESLYIS-IBOXJLQUSA-N	388.445	2.095	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1)c1ccco1	9358634	VSKYCMSXPQSQDB-MRXNPFEDSA-N	375.352	2.006	30	40	GEEB	
C=CCN1C(=O)/C(=c2\sc3nc(-c4cccs4)nn3c2=O)c2ccccc21	16805821	PWTSKRGWHZJGOA-PFONDFGASA-N	392.465	2.330	30	40	GEEB	
CCCCN(C)C(=O)c1ccc(C)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	71328638	KSSZZDUTZRZEIX-HOTGVXAUSA-N	395.550	2.357	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101299909	SHFXGGVWNLOSKO-NHYXNVPJSA-N	381.523	2.154	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101299915	SHFXGGVWNLOSKO-WPIBOPBSSA-N	381.523	2.154	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1	9926605	FMMGOHVNMXBJFK-OAHLLOKOSA-N	386.835	2.303	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@@]12C(=O)N(CC)c1ccccc12	10326186	NAVKLFCZAQVZIC-VERVWZFWSA-N	396.443	2.308	30	40	GEEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)cc1	22271156	JQICGRISVIJAER-IBGZPJMESA-N	388.489	2.277	30	40	GEEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NC(N)=O	2622785	AINLYPBVIMWYHA-SNVBAGLBSA-N	395.872	2.372	30	40	GEEB	
CC(C)Cc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2	6758990	PSGKTNIZAAEEPZ-UHFFFAOYSA-N	395.551	2.385	30	40	GEEB	
N#CCSc1nn2c(=O)c3c(nc2s1)CCN(CCc1ccccc1)C3	15414126	ITINBCHWUZQYBI-UHFFFAOYSA-N	383.502	2.367	30	40	GEEB	
COc1ccc(S(=O)(=O)/N=C(\N)NCCc2c[nH]c3ccccc23)cc1C	22625310	KJDRHYRCTPDQOO-UHFFFAOYSA-N	386.477	2.321	30	40	GEEB	
O=C(C#Cc1ccccc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	95963175	LJPLPIYNZMZQCT-QGOAFFKASA-N	380.469	2.183	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NC3CC(F)(F)C3)C2)c1	585095842	OZSHSQNJDGMFDY-KRWDZBQOSA-N	399.401	2.256	30	40	GEEB	
O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])c1	9097068	ANOOLSLBLQVHRF-XLVDTEJUSA-N	376.350	2.481	30	40	GEEB	
COc1cccc(C[C@H](C#N)c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)c1	25286887	XTGWQBZAMZYHID-OAHLLOKOSA-N	388.431	2.102	30	40	GEEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1C[C@H]1CCCO1	33175306	GMRMFTSOIOPUNX-LLVKDONJSA-N	386.437	2.074	30	40	GEEB	
COc1ccccc1[C@@H](NC(=O)[C@@H](C#N)c1nc(C)cc(C)n1)c1nccn1C	95453883	ZJWRMZLYODJGHC-FUHWJXTLSA-N	390.447	2.349	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1O	104617300	NRTYWJIBYFLLNQ-GBFVGTAJSA-N	391.221	2.304	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	409085941	UARTTXCURCXKDH-PLQHKKHDSA-N	394.427	2.016	30	40	GEEB	
Cc1ccc(S(=O)(=O)N/N=C/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	853684	JAFKLTDTQNPIRT-DEDYPNTBSA-N	384.461	2.105	30	40	GEEB	
COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5307333	PJYWHNQHJCJITE-LHANULRTSA-N	396.534	2.338	30	40	GEEB	
N#Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	7056102	BTPRKEJPQBSWDQ-UHFFFAOYSA-N	391.474	2.144	30	40	GEEB	
N#Cc1c(NC(=O)COc2ccc(-n3cnnn3)cc2)sc2c1CCCC2	27912915	ZMGOWRKELLZPAR-UHFFFAOYSA-N	380.433	2.492	30	40	GEEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCC(=O)C(C)(C)C)c(=O)c21	72335378	NAFUZNZHFGXORN-UHFFFAOYSA-N	384.436	2.170	30	40	GEEB	
C=CC(C)(C)[C@@]12C[C@@H]3C(=O)N/C(=C\c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	100006389	SPWSUFUPTSJWNG-OPJSICFASA-N	389.459	2.383	30	40	GEEB	in-vitro
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1O[C@@H](C)C(=O)O	409401236	AREBNJQFUFZHCO-TUEPYVCHSA-N	398.415	2.078	30	40	GEEB	
N#Cc1ncccc1N1CC[C@@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1	1888881773	MVLFHXFCOJPGDK-LLVKDONJSA-N	389.341	2.315	30	40	GEEB	
COC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1	5255272	SOOLUXZHCROTKP-UHFFFAOYSA-N	384.417	2.095	30	40	GEEB	
Cc1sc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C#N)c1C	25351834	VXCZSHJEIYKPNI-UHFFFAOYSA-N	384.373	2.380	30	40	GEEB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1	26726647	GIOMRTVQHKIEBC-UHFFFAOYSA-N	396.403	2.446	30	40	GEEB	
CCNC(=S)N/N=C/c1cc(Cl)cc(I)c1O	409371741	HBURHAXNZHVXCN-LHHJGKSTSA-N	383.642	2.468	30	40	GEEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21	2493125	DZMGEAWDGWKILR-SFHVURJKSA-N	385.217	2.285	30	40	GEEB	
C=CCN1/C(=N/C(=O)CSCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	5266663	AJCSKQVOOAHWCY-WTIYMYMHSA-N	396.559	2.203	30	40	GEEB	
CCc1ccccc1NC(=O)CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	14046089	GWQCMWUGGILJNZ-UHFFFAOYSA-N	391.475	2.487	30	40	GEEB	
C=CCNC(=O)NC(=O)CSc1nnc(Nc2ccc(OC)cc2)s1	3516129	FGAISSGFSYAETC-UHFFFAOYSA-N	379.467	2.394	30	40	GEEB	
C#CCCN1CCN(Cc2c(C)n(CC(=O)NC3CC3)c3ccccc23)CC1	19581893	IPLFEOOYHUWNSX-UHFFFAOYSA-N	378.520	2.369	30	40	GEEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCC3=CCCCC3)CN2)cc1	40387158	ACEOSQBDFAQEDM-UHFFFAOYSA-N	378.498	2.040	30	40	GEEB	
CC(C)c1ccc(Cn2nccc2NC(=O)C(=O)Nc2cnn(CC#N)c2)cc1	95461246	VBLRSUQKSRDXOG-UHFFFAOYSA-N	391.435	2.352	30	40	GEEB	
CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(CCN(Cc3cccc(C#N)c3)C2)C1	96225909	GQMRKSKAMNZVMN-QFIPXVFZSA-N	389.459	2.333	30	40	GEEB	
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	193993121	JHURLULKEGRNDC-SNVBAGLBSA-N	384.306	2.357	30	40	GEEB	
COCc1cc(C)n(CC(=O)Nc2nnc(-c3ccccc3)s2)c(=O)c1C#N	408532428	OLQIBWMODBOLOC-UHFFFAOYSA-N	395.444	2.332	30	40	GEEB	
COc1ccc(-n2nc(C#N)c(N3CCN(c4cccc(OC)c4)CC3)n2)cc1	8694295	XPOUOKPAILNIDN-UHFFFAOYSA-N	390.447	2.483	30	40	GEEB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O	32899001	WNSBREDBJNOITF-KSFYIVLOSA-N	381.476	2.291	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408527843	ADOJSPOZQMNXNV-HNNXBMFYSA-N	379.372	2.383	30	40	GEEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408532498	IHBYNKRWMCNONO-CAVOSLQRSA-N	385.420	2.289	30	40	GEEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)C1CC(O)C1)C2	585107282	SEGXWKWZJBHTMF-CNXQINBVSA-N	378.476	2.467	30	40	GEEB	
CCCCCCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	3209320	KZYVAELNSMYHBM-UHFFFAOYSA-N	382.486	2.351	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1ccco1	8914571	BFXFFEYVWUESOB-SELCWUDQSA-N	382.416	2.034	30	40	GEEB	
Cc1cc(C)cc(N(CCC#N)C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c1	31757829	CNJKVLDGKWCHOF-UHFFFAOYSA-N	379.376	2.192	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNS(=O)(=O)/C=C/c2ccccc2)CC1	206604991	VZKKAIRXRSZPDX-MDWZMJQESA-N	383.477	2.155	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NC3CC(F)(F)C3)C2)c1	585095843	OZSHSQNJDGMFDY-QGZVFWFLSA-N	399.401	2.256	30	40	GEEB	
C=CCn1c(C)cn2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc12	4386400	UXYYTIBTCQQXIZ-UHFFFAOYSA-N	377.448	2.277	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)c1	8166642	VJPPAOVKKUFZCM-UHFFFAOYSA-N	389.864	2.358	30	40	GEEB	
C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)O/N=C(\N)c1cccs1	36612187	BNALZAFKFTXDHR-SECBINFHSA-N	396.266	2.493	30	40	GEEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1	44921553	HQZKWOOGKOSJHB-KRWDZBQOSA-N	399.403	2.415	30	40	GEEB	
N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1	5689075	RGCCRMZCHVKPNM-UHFFFAOYSA-N	375.475	2.266	30	40	GEEB	
N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)c1	6508270	ZIXSNERXACHPBG-UHFFFAOYSA-N	378.417	2.017	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3)CC2)cc1	23990062	HAIOCAFSFBRZFS-HXUWFJFHSA-N	391.475	2.002	30	40	GEEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	408535939	PDTFZBUGXVWTMI-ZDUSSCGKSA-N	397.387	2.314	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)c1	575421551	JARKORCRYSYRPN-KRWDZBQOSA-N	388.470	2.060	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccc(Cl)cc12	5205662	MHQPTYNYCCQRLF-LJQANCHMSA-N	388.807	2.301	30	40	GEEB	
N#Cc1cccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	5687608	RISFZPXOLPDNLI-UHFFFAOYSA-N	384.461	2.393	30	40	GEEB	
CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	1848668936	GUYHQUNVIJXOCQ-UHFFFAOYSA-N	391.884	2.291	30	40	GEEB	
C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(=O)NC	3433170	CPHKFJOHMXRSFU-LLVKDONJSA-N	393.444	2.118	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1	6788305	GCYASYJXRQIMGY-UHFFFAOYSA-N	386.433	2.286	30	40	GEEB	
CCOc1ccc(CN2C(=O)/C(=N\NC(N)=S)c3ccccc32)cc1OC	46085058	BVAYGXUGZKMYLQ-FXBPSFAMSA-N	384.461	2.178	30	40	GEEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC5(CC4)OCCO5)[C@H]3[C@@H]3O[C@@]132	61996977	NMLZPXZDTHBJLT-RSTCISQYSA-N	391.508	2.351	30	40	GEEB	biogenic
C#CCN(CC#C)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	72304665	XIOWRUCQIXFNHE-UHFFFAOYSA-N	394.496	2.336	30	40	GEEB	
C[C@]1(c2ccccc2F)NC(=O)N(CC(=O)N(CC#N)c2ccccc2)C1=O	78403906	HGHAXGJGFDEJJE-HXUWFJFHSA-N	380.379	2.149	30	40	GEEB	
N#Cc1ccc(CC(=O)N2C[C@]3(F)CN(Cc4ccccc4)C(=O)[C@]3(F)C2)cc1	306131908	KSNZRXOBTQMEAG-FGZHOGPDSA-N	395.409	2.402	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408537153	URVOVNWWLGNGHC-LMRQPLJMSA-N	383.404	2.059	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(N(C)C)cc3)C2=O)c1	408537248	UTYIHGHQWOLXQB-QGZVFWFLSA-N	380.404	2.363	30	40	GEEB	
O=C1c2ccccc2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	409020421	PCEXGPWHEUOMSG-UDWIEESQSA-N	380.360	2.062	30	40	GEEB	
COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3nnnn32)cc(Br)c1OC	4424122	XDZAHBCRVXPFAD-CYBMUJFWSA-N	394.229	2.331	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1	4784849	RDRWIGKQBPMTSY-OAHLLOKOSA-N	386.835	2.303	30	40	GEEB	
COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1cccs1	7738298	OHHYIVQHGGZWLF-GIJQJNRQSA-N	385.405	2.209	30	40	GEEB	
CC(C)Cn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	12559311	YOIYCWWHAVDJHW-AWQFTUOYSA-N	388.859	2.189	30	40	GEEB	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(O)c2)cc1	13362025	WFBKLGGITAVZLM-RUDMXATFSA-N	375.402	2.041	30	40	GEEB	
COc1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc1	14123112	CKNVQSGIDMSMEQ-IBGZPJMESA-N	389.452	2.405	30	40	GEEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc4c(c2)OCO4)C3=O)CC1	20533460	FBYPIWMBJKJOCA-JAIQZWGSSA-N	394.427	2.485	30	40	GEEB	
CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1cccc2ccccc12	1775972666	QIIFIBUDSQNFCM-UHFFFAOYSA-N	379.445	2.011	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(OC)c4)c(C)cn23)n(C)c1=O	8657308	NNKDQTOJOKJLPZ-UHFFFAOYSA-N	379.420	2.032	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1	225482256	LASHVXMXPFYMAT-CYBMUJFWSA-N	376.372	2.138	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cn3)cc2C1=O	3408526	BDJNELKLXOUSDT-UHFFFAOYSA-N	399.790	2.313	30	40	GEEB	
COc1ccc(CCNc2c(C#N)c3c(c4nncn24)CN(C)CC3)cc1OC	13689731	DJZREDYVBKIQCX-UHFFFAOYSA-N	392.463	2.261	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccncc1	13690860	DBBYTYIKMKMTHO-QGZVFWFLSA-N	399.472	2.054	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@@H](CN(C(=O)OC(C)(C)C)C(C)C)C1	48273778	CJOTUDOYASBCSS-MRXNPFEDSA-N	396.532	2.356	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCC(C#N)CC2)cc1	58264539	MHVSKRRWZZUUTN-UHFFFAOYSA-N	378.498	2.162	30	40	GEEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccccc1	104184972	KJAAOQOQCMBFOL-SELCWUDQSA-N	382.416	2.034	30	40	GEEB	
CC(C)(C)n1cc(CNC(=O)C2(c3cc(F)cc(C#N)c3)CC2)c(O)nc1=O	1645041602	SYAQRAYGICSYQF-UHFFFAOYSA-N	384.411	2.063	30	40	GEEB	
C=CCOc1ccccc1/C=C1/SC(=S)N(CCS(=O)(=O)O)C1=O	6562693	UOWBCMLWGKKTCF-JLHYYAGUSA-N	385.488	2.340	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1ccco1	9358636	VSKYCMSXPQSQDB-INIZCTEOSA-N	375.352	2.006	30	40	GEEB	
C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl	13116289	PXNBEFBDYYDWDF-UHFFFAOYSA-N	395.246	2.354	30	40	GEEB	
C=CCN1CCN(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1	19795198	KRGDGOQWQAELCO-UHFFFAOYSA-N	380.488	2.269	30	40	GEEB	
C=C(C)Cn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	83313942	UYROPNNWOYFZLO-UKWGHVSLSA-N	386.843	2.109	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N\C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319313	WEKXTEOULOHBDB-ZNDAWEQMSA-N	395.550	2.463	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3cnc4ccccc4n3)C2)cc1	618255751	YGISEOFGUOMZOV-HNNXBMFYSA-N	380.429	2.343	30	40	GEEB	
COc1cc(OC)c(OC)cc1/C=C1/Oc2cc(OCC(N)=O)ccc2C1=O	8486844	HEJAPKMMEBAMHH-CNHKJKLMSA-N	385.372	2.193	30	40	GEEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1	13686622	QIMUVBVGGWHTRN-SFHVURJKSA-N	399.422	2.369	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1	225490366	JPQWXSUGWIKMOQ-JTQLQIEISA-N	384.870	2.295	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)NCc2ccc3c(c2)OCO3)CC1	252536936	JUZIKSMEBAKOQC-SHTZXODSSA-N	395.419	2.266	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccs1)C1=C(N2)c2ccccc2C1=O	2834418	IOCSHEKQAQNJCA-CYBMUJFWSA-N	377.425	2.311	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2	4291624	OTJRCMVQTAZAOA-HNNXBMFYSA-N	383.423	2.424	30	40	GEEB	
CCOC(=O)/C(C#N)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	5244440	USHSJKFACXNAHG-GSMXERBLSA-N	382.466	2.027	30	40	GEEB	
COC(=O)CN1/C(=C/c2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O	5274936	GYLMBNFCTDVBKE-LFIBNONCSA-N	387.413	2.096	30	40	GEEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1	13686618	QIMUVBVGGWHTRN-GOSISDBHSA-N	399.422	2.369	30	40	GEEB	
CCN(CC(=O)Nc1ccccc1OC)C[C@@H](O)COc1ccc(C#N)cc1	30960410	WOCXBRKNIJYRSN-QGZVFWFLSA-N	383.448	2.267	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	100936870	SFOLKTHNRCWAAE-SWUFVRTESA-N	394.396	2.207	30	40	GEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	408956455	WWSAGMXPQSEENP-MHWRWJLKSA-N	390.351	2.094	30	40	GEEB	
COC(=O)c1sc(NN=C2C(=O)CC(C)(C)CC2=O)c(C(=O)OC)c1C	945120	BYXACYUBKPALPW-UHFFFAOYSA-N	380.422	2.356	30	40	GEEB	
CO[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	4721177	KOXOWQKPGDYXNG-CVLIFIHMSA-N	376.493	2.436	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	5249800	UXKBZXPAQVNTLF-NMEHWMENSA-N	378.397	2.327	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)cc1	11000980	FJFCQGSWYOAEST-UHFFFAOYSA-N	383.473	2.404	30	40	GEEB	
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)COc2ccccc2C#N)c1C	12798917	VCJGANYAFIOPOA-UHFFFAOYSA-N	387.461	2.443	30	40	GEEB	
Cc1ccc(/C=C/S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)cc1	90744010	JGFSAIFHZFILGQ-NTCAYCPXSA-N	384.457	2.066	30	40	GEEB	
C#CCn1/c(=N/C(=O)c2ccc(C)c(C)c2)sc2cc(S(N)(=O)=O)ccc21	100875631	LHEUGMRZQXFZIF-VZCXRCSSSA-N	399.497	2.341	30	40	GEEB	
CC(C)(C)C(=O)OCC[C@](C)(O)C#CCOC(=O)c1ccc([N+](=O)[O-])cc1	1689912	RYYBXPASZPYFGB-LJQANCHMSA-N	377.393	2.485	30	40	GEEB	
O=C1C=CC(=NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C=C1	5234099	WXZUENQFOGAJDX-UHFFFAOYSA-N	377.377	2.287	30	40	GEEB	
C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1	4061447	SSWHMZYECDEEAS-UHFFFAOYSA-N	375.841	2.166	30	40	GEEB	
CC(C)n1cc(NC(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)cn1	70839291	BZGFTHMQXYCXRT-INIZCTEOSA-N	380.408	2.179	30	40	GEEB	
COC(=O)c1cccc(CN2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)c1C#N	89435100	JARPQORKJHRGBB-KRWDZBQOSA-N	382.416	2.411	30	40	GEEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCCCN3CCCC3=O)C(=O)O[C@@H]1C2	4084930	CJEKKUBDDHSHLX-YVJBSZDSSA-N	390.524	2.116	30	40	GEEB	biogenic
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccccn2)c(=O)n1-c1ccccc1	6313358	UDAVRBXNRKTGNO-KQPZIIFQSA-N	389.480	2.412	30	40	GEEB	
N#Cc1cccnc1N1CCN(c2ccc(N3CCOC3=O)cc2[N+](=O)[O-])CC1	78903674	SMUVDMPDMWFFLE-UHFFFAOYSA-N	394.391	2.145	30	40	GEEB	
Cc1c(NC(=O)COC(=O)c2cccc(C#N)c2)c(=O)n(-c2ccccc2)n1C	2639734	ADAYTQKGPCQSES-UHFFFAOYSA-N	390.399	2.152	30	40	GEEB	
COc1ccc(NC(=O)COc2ccc(/C=N/N3CCOCC3)cc2OC)cc1	3326132	WYUYOPSIPCQZEF-HYARGMPZSA-N	399.447	2.387	30	40	GEEB	
O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1	4014206	VYMLNUPKYRLAPT-UHFFFAOYSA-N	394.474	2.233	30	40	GEEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)CCC(=O)C=C12	118933055	FQWLSWNUHFREIQ-ZFBRXEBUSA-N	376.493	2.028	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1	2118669	OSMIGSYPRMTMEB-OAHLLOKOSA-N	379.359	2.446	30	40	GEEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12	4326723	ACHYNZGQYRJFBC-NRFANRHFSA-N	382.416	2.427	30	40	GEEB	
C=CCn1c(=O)c(CCC(=O)N2CCOCC2)nc2cc(C(F)(F)F)ccc21	6719575	SNRPSMDVJHBYPW-UHFFFAOYSA-N	395.381	2.393	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OCC)cc2)c1=O	51316009	VXQNPYSCZJUBAK-UHFFFAOYSA-N	379.416	2.387	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O	222256794	YNONUIQBBWPPOE-JMADGMRSSA-N	385.376	2.143	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1	225486082	XJSVWEBMNHBPRE-LBPRGKRZSA-N	377.326	2.446	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/n2c(S)nnc2CC)cc1OCC	408874409	BCZPGGRBSMIJJH-VCHYOVAHSA-N	378.454	2.352	30	40	GEEB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	7018848	OWDZOWUJBAJZSG-SFHVURJKSA-N	388.855	2.450	30	40	GEEB	
Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C(C)C)cc1	8157133	SGAYRCVBDVYXPB-GOSISDBHSA-N	385.464	2.245	30	40	GEEB	
Cc1ccc(C)c(N2N=C(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)CCC2=O)c1	9397456	VVIVCHJUWYLFFW-OAQYLSRUSA-N	398.463	2.384	30	40	GEEB	
Cc1ccc(C#N)cc1S(=O)(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1	548663176	KIRSSMMSFNTDDV-CABCVRRESA-N	388.449	2.326	30	40	GEEB	
N#Cc1ccc(N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)nc1	1775972643	PEZXZMQIYIVBDL-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5321413	PGUYIOUTQNSYBR-ZQTAQHSISA-N	395.550	2.400	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5324166	PGPFCWYLJXFZCM-PFANNTFUSA-N	384.498	2.469	30	40	GEEB	
CC(=O)N1CCc2c(sc(NC(=O)Cc3ccc4c(c3)OCO4)c2C#N)C1	9521523	JCRCLCGELHYYJZ-UHFFFAOYSA-N	383.429	2.434	30	40	GEEB	
COC(=O)c1sc(S(=O)(=O)/N=C(\O)CC(C)C)c(C(=O)OC)c1C	42346512	YWNXGOPQNMDJDT-UHFFFAOYSA-N	377.440	2.321	30	40	GEEB	
Cc1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)CC2)c1C#N	71281401	BUWXAFPMNPAIHV-UHFFFAOYSA-N	377.492	2.421	30	40	GEEB	
COC(=O)[C@@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C(C)C	95941199	UMOMBRUUIJISCU-SFHVURJKSA-N	386.452	2.344	30	40	GEEB	
Cc1ccc(C)c(N2C(=O)C(=O)[C@@H](c3nc4ccccc4s3)/C(=N\N)C2=O)c1	104286204	JPZHGAYRICRIRF-IXSYQRGLSA-N	392.440	2.454	30	40	GEEB	
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)s1	244969179	HCSDTBHBLQBVDG-JOCQHMNTSA-N	378.479	2.387	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1	252514473	CONRJKJBMFCFFL-NLWGTHIKSA-N	399.424	2.428	30	40	GEEB	
N#Cc1cccc(C2(NC(=O)c3cccc(OCC(=O)O)c3)CCOCC2)c1	595996105	AUQXFWGRPZLRET-UHFFFAOYSA-N	380.400	2.457	30	40	GEEB	
N#C[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1	2617487	KTOOJGOXLGTPBZ-SFHVURJKSA-N	383.473	2.217	30	40	GEEB	
COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccc(F)cc1	6210947	RVRAQXLGOLKFIJ-UFFVCSGVSA-N	397.366	2.286	30	40	GEEB	
C(=C/c1ccccc1)\C=N\Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	6258978	SNBXCVQRXMYUGL-RPOCDWGESA-N	394.479	2.261	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	9447680	NHSXBBKITZPMQS-LTDXQCTPSA-N	384.498	2.121	30	40	GEEB	
CCS[C@H]1C(C(=O)c2ccc(OC)c(OC)c2)=C(CC(=O)O)C(=O)N1C	62716288	PMWZDHOFVLBVDS-SFHVURJKSA-N	379.434	2.209	30	40	GEEB	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC(=O)N1CCS/C1=N\Cc1ccccc1	95948004	MKMPPAPSSLXVKY-SKRHAUIRSA-N	383.473	2.069	30	40	GEEB	
Cc1nc(C(=O)N2C[C@]3(F)CN(c4cccc(C#N)c4)C(=O)[C@]3(F)C2)cs1	306140237	UNPURVSKSRCBRX-ZWKOTPCHSA-N	388.399	2.242	30	40	GEEB	
CCS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21	13678854	MMHLBKACNXPPHZ-SFHVURJKSA-N	385.445	2.308	30	40	GEEB	
N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=O)N3	35323569	VQQKMYWIKXMBRK-SFUIVIKGSA-N	377.360	2.226	30	40	GEEB	
C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	102831329	CXUGMFGLTXNNSA-MMNPAVHPSA-N	375.494	2.265	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2cccc(OC)c2)n2nnnc2N1	10232396	DMVBPTBPZKKURV-HNNXBMFYSA-N	397.416	2.068	30	40	GEEB	
Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31560484	RGCXQDDORYETTC-SFHVURJKSA-N	397.475	2.262	30	40	GEEB	
Cc1nn(Cc2csc(CC(=O)NCc3ccccc3)n2)c(=O)c(C#N)c1C	40060192	XMWAXKLPCIRPAX-UHFFFAOYSA-N	393.472	2.096	30	40	GEEB	
CS(=O)(=O)c1cccc(S(=O)(=O)/N=C(\O)C2(c3ccccc3)CC2)c1	83989906	QEPXSHQNHQNAMK-UHFFFAOYSA-N	379.459	2.467	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318790	IAVIITYUVRSLLI-YTRIFDNDSA-N	382.507	2.343	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1	103894116	DEAOVNRSDOYZES-SELCWUDQSA-N	383.400	2.469	30	40	GEEB	
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)cc1	226073606	YVQWPEKWUOPNSF-UHFFFAOYSA-N	387.461	2.411	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408530983	GCTKIGRYRVXOPD-OAHLLOKOSA-N	395.371	2.083	30	40	GEEB	
COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	408591811	VHTMKDKLFHTPDF-KISMZFHJSA-N	391.221	2.304	30	40	GEEB	
C[C@@H]1C[C@@H]2CN(c3nccc(C#N)n3)C[C@@H]2N1c1nccc(C(F)(F)F)n1	1888843152	NPWCQKNTOGIAGZ-WZRBSPASSA-N	375.358	2.261	30	40	GEEB	
C=CCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C	3546361	VDNDSNNEBJOSCH-UHFFFAOYSA-N	395.872	2.151	30	40	GEEB	
C=CCNC(=O)C[C@@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)C[C@@H]1CC	5415193	NZVLZGPLKQZMOL-HOTGVXAUSA-N	380.510	2.424	30	40	GEEB	biogenic,in-vitro
CN1CCc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C#N)cc2C1	19683185	VTPBCHQLVJWKST-UHFFFAOYSA-N	382.445	2.401	30	40	GEEB	
O/N=C/c1cc(I)cc(I)c1O	101039700	AWHTXWWYRMLYCM-XCVCLJGOSA-N	388.930	2.410	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CC1	101304101	QEQWEPSMAXYXFG-HJUNTIBCSA-N	384.910	2.347	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(OC)c(OC)c1	104203396	WMOCGYWVXKSCMZ-HVESIFNPSA-N	387.388	2.365	30	40	GEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2	5445562	QTFZOECXYKAQBX-GOSISDBHSA-N	395.367	2.167	30	40	GEEB	
N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCN(c2ccccc2)CC1	256049136	YJBFCQQOBKLFML-UHFFFAOYSA-N	375.392	2.374	30	40	GEEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3cc4ccccc4o3)CC2)CC1	1888864288	HWZGWMLHLVIPRZ-UHFFFAOYSA-N	395.503	2.305	30	40	GEEB	
CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1	1889128261	IQOGKUAQWHBOAR-UHFFFAOYSA-N	399.564	2.318	30	40	GEEB	
COc1ccccc1C(=O)OC1=C(C(C)=O)N(C)S(=O)(=O)c2ccccc21	13624630	QZEMYNKPSDVZFI-UHFFFAOYSA-N	387.413	2.444	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ncccc2c1=O	31615181	LDJMVURLJJLHTF-UHFFFAOYSA-N	396.428	2.437	30	40	GEEB	
COc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c2c1	32094314	HADRIZWIJRNAMK-IBGZPJMESA-N	391.431	2.391	30	40	GEEB	
Cc1ccc(C(=O)NC/C(O)=N/S(=O)(=O)Cc2ccc(C#N)cc2)s1	48507880	GMRQOXDHNOOVFU-UHFFFAOYSA-N	377.447	2.145	30	40	GEEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408532500	IHBYNKRWMCNONO-DUPGQFARSA-N	385.420	2.289	30	40	GEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1	408564401	CNMZZUQLURLOAM-SCWSEQNSSA-N	377.400	2.221	30	40	GEEB	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC#N)c(OCC)c1	408986621	RPBAQEMAWLQOGX-INIZCTEOSA-N	375.450	2.344	30	40	GEEB	
COC(=O)COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409357125	IZKQVCBPGRSGDZ-UHFFFAOYSA-N	387.779	2.190	30	40	GEEB	
N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@@H]3CCC4(CCCC4)O3)C2=O)cc1	594242518	RANIONLAVQFMJU-OALUTQOASA-N	396.491	2.450	30	40	GEEB	
Cc1cc(C)c(C)c(CC(C)(COS(C)(=O)=O)COS(C)(=O)=O)c1C	1621306	ZLHFKXKISACAGK-UHFFFAOYSA-N	392.539	2.421	30	40	GEEB	
N#CC(C#N)=c1ccc(=C(NC2CCCCC2)c2ccc(NCCO)cc2)cc1	2274635	KJDMSYIHRNFGRS-UHFFFAOYSA-N	386.499	2.367	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5323084	SHFXGGVWNLOSKO-QDASYUEBSA-N	381.523	2.154	30	40	GEEB	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)OCc2cccc(C#N)c2)c1	12904358	RDPNPSZMBYQFNQ-UHFFFAOYSA-N	386.429	2.173	30	40	GEEB	
Cc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12915596	CEOGVZKSDJFAEK-UHFFFAOYSA-N	393.472	2.321	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccncc1	13690861	DBBYTYIKMKMTHO-KRWDZBQOSA-N	399.472	2.054	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1	29890484	URDDGCBMNYDIJN-UHFFFAOYSA-N	387.417	2.262	30	40	GEEB	
CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5307254	ANAUNPNCZCKBAK-LTDXQCTPSA-N	395.550	2.400	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1	5408691	XVXHVHTWKBGBJD-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
COc1ccccc1OCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1	65614263	ZFMXCPRIYMMHNK-INIZCTEOSA-N	397.456	2.486	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@H](OCC)C23CCC3)cc1	78875172	UMWFESIBCJXUCC-IRXDYDNUSA-N	378.494	2.228	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CC1	101303043	VBNAMHIERXFFRT-KRGDBVFUSA-N	384.910	2.347	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccco1	102893682	OTAATYXQDWBMHI-IBOXJLQUSA-N	391.807	2.364	30	40	GEEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OC	205690420	QUJARSSXYRUYMX-XNTDXEJSSA-N	375.402	2.307	30	40	GEEB	
CCc1nnc2ccc(N3C[C@@H]4CN(c5ncc(C#N)cc5Cl)C[C@H]4C3)nn12	1888901233	BXVAMLZHDWLJBT-ZIAGYGMSSA-N	394.870	2.179	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(COc3ccc4nccn4n3)CC2)cc1	1888914761	XSFSPKFZBWGMJE-UHFFFAOYSA-N	397.460	2.081	30	40	GEEB	
CCn1cnc2c(N3C[C@H]4CN(c5ncc(C#N)cc5Cl)C[C@@H]4C3)ncnc21	2087044434	GLDVOLWKESVBFS-ZIAGYGMSSA-N	394.870	2.339	30	40	GEEB	
COC(=O)[C@@H]1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccsc2C1	644723	LHSCCBOYRHOUSA-JIUKNFRESA-N	378.475	2.475	30	40	GEEB	
CCOC(=O)NC1=C(C(=O)OCC)C(=O)[C@@]2(CC(C)=C(C)C[S@]2=O)S1	4643003	WUFYYNPENPFWFP-LMKMVOKYSA-N	387.479	2.008	30	40	GEEB	
CNC(=O)NC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1	5309653	BYBLHWFNJBEQMP-UHFFFAOYSA-N	383.429	2.463	30	40	GEEB	
COc1ccc(-c2nnn(CC(=O)Nc3ccc(CC#N)cc3)n2)cc1OC	5320893	WYGURCMIYHQGGK-UHFFFAOYSA-N	378.392	2.062	30	40	GEEB	
C/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C	16711648	SRHJLRDICUZYCA-PVAXWEITSA-N	395.506	2.302	30	40	GEEB	
CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1C	19314413	IRGMZLBUVUBPBI-NRFANRHFSA-N	392.415	2.356	30	40	GEEB	
C[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23436700	HQPFJCMPQDILOM-KRWDZBQOSA-N	376.460	2.021	30	40	GEEB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1C#N	1100287	UMKVLMDKZBEHAK-UHFFFAOYSA-N	391.383	2.285	30	40	GEEB	
C=CCN1/C(=N/C(=O)CSCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	5266665	AJCSKQVOOAHWCY-PLDZJGDPSA-N	396.559	2.203	30	40	GEEB	
CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@@H]1c1ccc(Cl)cc1Cl	20026947	YIGPLWPKNIOTKS-OAHLLOKOSA-N	387.263	2.250	30	40	GEEB	
CNC(=O)c1nnn(/N=C\c2ccccc2)c1OCC(=O)c1ccc(C)cc1	33337989	KOXIRYYRIGJABO-UUYOSTAYSA-N	377.404	2.090	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/n2c(C)nnc2S)cc1Br	408872298	CQWLLXHACSCADA-FRKPEAEDSA-N	399.270	2.462	30	40	GEEB	
CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	951781	LNYWXYWOUIXPIM-MRXNPFEDSA-N	380.448	2.474	30	40	GEEB	
CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1ccc(C#N)cc1	7015827	PWKSZVYQKSSRJD-NRFANRHFSA-N	375.384	2.210	30	40	GEEB	
COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1F	23805167	OOWOROTXECXNMK-UHFFFAOYSA-N	389.452	2.212	30	40	GEEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C2/CCS(=O)(=O)c3ccc(F)cc32)c1	37023585	NSZWRKFNXRBDMS-CYVLTUHYSA-N	396.465	2.303	30	40	GEEB	
Cc1oc(-c2nc(C#N)c(NCC(C)C)o2)cc1S(=O)(=O)N1CCOCC1	40286740	AWWZVKIQOXKAKK-UHFFFAOYSA-N	394.453	2.204	30	40	GEEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1cc([N+](=O)[O-])ccc1O	408741318	PBUNVILRJIYEBU-BEAUZRKQSA-N	384.373	2.067	30	40	GEEB	
N#CCc1ccc(Oc2ccc(C(=O)N3CC(N4CC[C@@H](O)C4)C3)cc2)cc1	593855404	PHHRWEGYKADFAL-LJQANCHMSA-N	377.444	2.436	30	40	GEEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1	4784847	RDRWIGKQBPMTSY-HNNXBMFYSA-N	386.835	2.303	30	40	GEEB	
CC[C@@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@@H]1CCS(=O)(=O)C1	5643040	AWLHKSZQLWZYGD-HUUCEWRRSA-N	395.550	2.476	30	40	GEEB	
CCn1c([C@H](C#N)c2cnn(CC(=O)OC)c(=O)c2Cl)nc2ccccc21	26511208	ICYXWZFAENQSHH-LLVKDONJSA-N	385.811	2.095	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(OC)ccc2OC)c1=O	51316029	TWDHJMUORKMRGW-UHFFFAOYSA-N	395.415	2.005	30	40	GEEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1	408591963	MQRMUHUJGGIGPP-UHFFFAOYSA-N	376.434	2.177	30	40	GEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OC(C)=O	409408705	ZCMLUJMNLGWMGH-GVAFMPQTSA-N	388.807	2.415	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(Cc4ccc(OC)cc4)c(C)cn23)n(C)c1=O	4314066	CTHATKXEGNTMQS-UHFFFAOYSA-N	393.447	2.091	30	40	GEEB	
C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1	4554437	QYLFAOHWOCFRMH-UHFFFAOYSA-N	378.425	2.332	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	12795054	QGQLREITORROSN-UHFFFAOYSA-N	380.360	2.158	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)c(C)n1	13685518	LSZMFNXDJVQUHB-GOSISDBHSA-N	395.463	2.018	30	40	GEEB	
CS[C@@H]1C(C(=O)c2ccc(F)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716369	IHAFWQMMPZOEEB-BFUOFWGJSA-N	393.436	2.490	30	40	GEEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102862908	OPOGQGCBNBFZDF-UYTDBDHRSA-N	386.335	2.148	30	40	GEEB	
C=CCNC(=O)c1cnc(SC)nc1N(C)S(=O)(=O)c1ccc(C)cc1	223400797	KERGHZXIBOTANA-UHFFFAOYSA-N	392.506	2.248	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccccc3OC)C2=O)cc1	408528008	APEAEHYMFNREFQ-GKXUUXLPSA-N	381.388	2.174	30	40	GEEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12	4912410	IIOKXNNZTFLDEP-UHFFFAOYSA-N	377.448	2.309	30	40	GEEB	
CCOc1ccc([C@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1	9926795	WRYXWHFBRLXIKJ-KRWDZBQOSA-N	396.443	2.049	30	40	GEEB	
N#CCCNC(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1	15230003	OGKNGVLWEXDECP-GFCCVEGCSA-N	377.495	2.308	30	40	GEEB	
CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1	20057982	UNFQHSBGJPWFLP-GOSISDBHSA-N	376.453	2.330	30	40	GEEB	
N#Cc1cccnc1NCCNC(=O)COc1ccc(Br)cc1F	47252857	AICUOTFLIRBLFI-UHFFFAOYSA-N	393.216	2.462	30	40	GEEB	
Cc1ccc(C(=O)CCC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)s1	84205062	ANYPMIFOBNGPDO-ZDUSSCGKSA-N	383.477	2.418	30	40	GEEB	
COC(=O)C1=C(C(C)=O)[C@H](c2ccc(Br)cc2)N2NN=NC2=N1	718982	KPXIXMSIKOTNQI-LBPRGKRZSA-N	378.186	2.063	30	40	GEEB	
CO/N=C(\C(=O)O)c1csc(NC2=NN(C(C)=O)[C@H](c3ccco3)C2)c1	5457508	ZQCPZRNUFNSYOO-HSHIVQNRSA-N	376.394	2.495	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	26462694	JRBGWVJINVOZBW-CQSZACIVSA-N	399.278	2.408	30	40	GEEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)NC1=O	33499106	IEMFLEAWJJINOK-TVYFDWKESA-N	388.361	2.251	30	40	GEEB	
C=C(Br)CNC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O	58407493	BPOWLFVNMWKOGE-MGPLVRAMSA-N	386.290	2.148	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	225489946	BTCNMOJPUXBQBF-ZDUSSCGKSA-N	378.841	2.234	30	40	GEEB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225636509	DREXGHDAZDZRDN-RLFYNMQTSA-N	383.466	2.058	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	6029976	UQJJJWHKMMRQHM-VYXQJKENSA-N	381.413	2.460	30	40	GEEB	
N#Cc1ccsc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1	9614234	XNQJIMXCZIZSCU-UHFFFAOYSA-N	390.490	2.455	30	40	GEEB	
COc1cc(/C=N/Nc2nnc(-c3ccccc3)c(O)n2)cc([N+](=O)[O-])c1O	35943840	FMPHVUMGTOWUPV-GIJQJNRQSA-N	382.336	2.313	30	40	GEEB	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC(=O)N1CCS/C1=N\Cc1ccccc1	95948005	MKMPPAPSSLXVKY-ZEVGMECHSA-N	383.473	2.069	30	40	GEEB	
COc1ccc(/C=C/C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1OC	225481159	LXRZEUGXWCCPIN-BVBGJJFLSA-N	394.431	2.449	30	40	GEEB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1C	226057164	LMTXRHPKOTXWDZ-UHFFFAOYSA-N	387.461	2.329	30	40	GEEB	
C[C@H]1CN(c2cc(Cl)ccc2Cl)CCN1C(=O)Cn1cnc(C#N)n1	585138345	HBHBIUTVPCJHFX-NSHDSACASA-N	379.251	2.194	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2C)n(C)c1=O	8706292	NGUHFVBHUHFRGQ-OAHLLOKOSA-N	392.463	2.348	30	40	GEEB	
COc1ccc(/C=C/C(=O)c2cccc(S(=O)(=O)NCCC(=O)O)c2)cc1	12765660	BGBGZJRYSNFSHS-JXMROGBWSA-N	389.429	2.344	30	40	GEEB	
Cc1nc(/N=C(\O)CN2CCC[C@@H]2Cn2cccn2)sc1C(=O)N(C)C	19656802	HIFSMMSCPVPVEX-CYBMUJFWSA-N	376.486	2.102	30	40	GEEB	
Cc1nc(/N=C(\O)CN2CCN(Cc3ccco3)CC2)sc1C(=O)N(C)C	22923086	FDLZFJKZGXTSAW-UHFFFAOYSA-N	391.497	2.152	30	40	GEEB	
COC[C@H](C)N1CCN([C@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1	72308095	GQAFRJMSSXLLIF-DLBZAZTESA-N	376.476	2.113	30	40	GEEB	
C#CCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)O)C2=O)cc1OC	2192958	HUSDOCYYGJKCFX-ADVUTCEVSA-N	377.443	2.382	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1	9377615	BUUYLYSAHZKMEA-LJQANCHMSA-N	396.476	2.255	30	40	GEEB	
Cc1nc(-c2ccc(CCNc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)cs1	12784997	NZISCXQZOALZMX-UHFFFAOYSA-N	381.461	2.042	30	40	GEEB	
C#CCOc1ccc(C(=O)Nc2cccc(CN3CCN(C(C)=O)CC3)n2)cc1	95976547	NVKTXMNWBQHCRT-UHFFFAOYSA-N	392.459	2.010	30	40	GEEB	
Cc1ccc(NC(=O)/C(=N\N(C)C)[C@@H]([C@H]2OC(=O)c3ccccc32)[N+](=O)[O-])cc1	104297109	BDTWIWNBXPDRRC-CJURGREDSA-N	396.403	2.408	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC)cc2C1=O	3525633	HSDHWIOFGIRULT-UHFFFAOYSA-N	394.383	2.273	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(F)(F)F)nnc12	3542524	MBKFVTYCLBBSRH-UHFFFAOYSA-N	397.382	2.001	30	40	GEEB	
C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(OC)cc1	4552585	YDVFDQOCBDPSPV-BOPFTXTBSA-N	380.400	2.497	30	40	GEEB	
N#Cc1ccccc1OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	6879766	DGSQCYGNOYGXHL-HNNXBMFYSA-N	395.440	2.325	30	40	GEEB	
Cc1n[nH]c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)nc1=O	17975576	UDUAPBXPTWYWRW-VIFPVBQESA-N	375.479	2.405	30	40	GEEB	
COc1ccc(C(=O)[C@@H](C#N)c2nc(C)cs2)cc1S(=O)(=O)NC1CC1	40089616	QICDNUDTOSKVKK-CYBMUJFWSA-N	391.474	2.391	30	40	GEEB	
CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1	1438271	VJXMAJFPWGBLMJ-AWEZNQCLSA-N	382.210	2.297	30	40	GEEB	
Cn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3cc([N+](=O)[O-])ccc3o2)c(Cl)c1=O	3251827	WALVNTPZBWFPCR-ZETCQYMHSA-N	390.699	2.047	30	40	GEEB	
Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C(C)C)cc1	8157132	SGAYRCVBDVYXPB-SFHVURJKSA-N	385.464	2.245	30	40	GEEB	
CCn1nc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c2ccccc2c1=O	8806691	NWTSLYMMPBHARQ-ZDUSSCGKSA-N	390.399	2.472	30	40	GEEB	
N#CCSc1ccccc1NC(=O)CN1CC[C@@H](OCCN2CCCC2)C1	84506035	VZULDOSHDFQTAB-QGZVFWFLSA-N	388.537	2.427	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1	102864539	DAFJEQQAOVMFJF-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1	4274500	ZVFBYFKRJXYHPY-UHFFFAOYSA-N	398.444	2.486	30	40	GEEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N\CC(C)C)NC1=O	7883483	YBGNGGKHIJQYCM-ZDUSSCGKSA-N	380.426	2.176	30	40	GEEB	
C[C@H](NC(=O)C(C)(C)C)C(=O)OCC(=O)N(CCC#N)c1ccccc1F	22989403	AQSXVMCEEXOBKV-ZDUSSCGKSA-N	377.416	2.166	30	40	GEEB	
C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c1	31807208	XLVHWDYLMMRYEM-OAHLLOKOSA-N	399.414	2.333	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	32504120	XNDVCAMRICYGMX-IPPLIJEXSA-N	398.506	2.105	30	40	GEEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cn2nc3c(cc2=O)CCCC3)n1	95479202	ASJLQHJVALPAQD-UHFFFAOYSA-N	380.408	2.204	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cn3cccn3)cc2)cc1	95954289	ULQUXUPGMVAQPV-UHFFFAOYSA-N	394.456	2.095	30	40	GEEB	
Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1	225872027	ZMGIVUFIBXSGKU-UHFFFAOYSA-N	375.480	2.046	30	40	GEEB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCc1ccc(C#N)cc1	409379431	XKNQRKYVRWBNBT-INIZCTEOSA-N	375.388	2.322	30	40	GEEB	
Cc1ccc(NC(=O)/C(=N/N(C)C)[C@@H]([C@H]2OC(=O)c3ccccc32)[N+](=O)[O-])cc1	5834676	BDTWIWNBXPDRRC-OVWNMKACSA-N	396.403	2.408	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(OC)c2)nc1	6784348	CIJZSYTWZTXZKS-YBFXNURJSA-N	378.454	2.272	30	40	GEEB	
COc1cc2nc(C)n(/N=C/c3cc([N+](=O)[O-])ccc3O)c(=O)c2cc1OC	36223815	HCSIVCWABKEGEL-DJKKODMXSA-N	384.348	2.218	30	40	GEEB	
CCn1c(=O)/c(=C/c2ccc(F)c(F)c2)s/c1=C(\C#N)C(=O)C(C)(C)C	105624021	GEUJTBJMZGPGPL-OZKBIJRCSA-N	376.428	2.326	30	40	GEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc3c(c2)OCO3)C1=O	409081410	OBUQENYHCXAESC-JYRVWZFOSA-N	375.402	2.373	30	40	GEEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	1078056	PDOKVSQQTRRQOS-XNTDXEJSSA-N	375.402	2.307	30	40	GEEB	
C/N=C1\S[C@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1/N=C/c1cccn1C	3402024	KTPNQSIHGNLFGZ-SAIIHCNVSA-N	387.440	2.457	30	40	GEEB	
COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(C#N)cc3)CC2)cc1	3555487	NBFRSLFVKSOQIG-UHFFFAOYSA-N	379.416	2.072	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	5342234	SFOLKTHNRCWAAE-UXXLYEAISA-N	394.396	2.207	30	40	GEEB	
N#Cc1ccc(F)c(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1	22515467	UDPKTLSNRDRVTJ-FQEVSTJZSA-N	381.407	2.182	30	40	GEEB	
COc1cc(C(=O)NS(=O)(=O)Cc2ccccc2C#N)cc(Cl)c1OC	42307859	HPVJHVUGYAFZEQ-UHFFFAOYSA-N	394.836	2.489	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	408531908	HMEDDSSIKNCTGF-CQSZACIVSA-N	395.371	2.083	30	40	GEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC	409353955	VHKSZFGNEPMVHQ-UHFFFAOYSA-N	384.348	2.300	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)cc1	1775972653	PQSWZCGLZBVNAJ-UHFFFAOYSA-N	392.440	2.028	30	40	GEEB	
CN1C(=O)C(O)=C(C(=O)Cc2nc3ccccc3oc2=O)[C@H]1c1ccccc1	1413232	FNDDEVHZRMHUGR-GOSISDBHSA-N	376.368	2.325	30	40	GEEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCCCN3CCCC3=O)C(=O)O[C@@H]1C2	4084929	CJEKKUBDDHSHLX-GARQETNWSA-N	390.524	2.116	30	40	GEEB	
CCn1c(SCCCC#N)nc2cc(S(=O)(=O)N3CCOCC3)ccc21	4485427	OJCQNKUHYSXSQA-UHFFFAOYSA-N	394.522	2.473	30	40	GEEB	
C[C@@H](CNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)n1cncn1	12132149	STXPVLNPAWJRJC-KRWDZBQOSA-N	397.442	2.250	30	40	GEEB	
Cc1nc(-c2ccccc2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO	67300332	JYJPJLHDZYMSDM-UHFFFAOYSA-N	388.427	2.264	30	40	GEEB	
CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CCCOC(C)C	101137751	IZHVLPKSVGYUCX-FCDQGJHFSA-N	393.447	2.092	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	5425893	XSULBANZPFBFGZ-NMWGMQSGSA-N	396.490	2.063	30	40	GEEB	
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1	7543166	ZMKCQHPJNNOHHU-UHFFFAOYSA-N	395.484	2.194	30	40	GEEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC	20006709	RLBYJGNRVLEYNO-QGZVFWFLSA-N	388.489	2.195	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	32508329	LFLWNWNENADMJF-WPIBOPBSSA-N	382.507	2.092	30	40	GEEB	
CCO/N=C(\CCCCCC(=O)OC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	103542037	KAHLZIISZPLXIP-NSFJBHPKSA-N	397.468	2.476	30	40	GEEB	
Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1	225870861	SRBMJEKCTKHRPY-UHFFFAOYSA-N	379.443	2.189	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	5245908	GAOXBPQNSSAYMA-BCHHYXHLSA-N	384.910	2.166	30	40	GEEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1ccc(N(CC)CC)cc1)N2	7586371	PSHFXKBHGXRQKA-SSZFMOIBSA-N	382.464	2.453	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(F)cc1	13726584	CUVMGUDIVUDDTB-KRWDZBQOSA-N	386.427	2.306	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1	14135393	JPYDKIJHOWAJGA-IBGZPJMESA-N	392.434	2.468	30	40	GEEB	
N#C[C@@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218177708	RRMXYFUCHKMGMJ-ULQDDVLXSA-N	376.821	2.229	30	40	GEEB	
CC(C)c1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2	6756273	BWOVXEGJAOAPQH-UHFFFAOYSA-N	381.524	2.310	30	40	GEEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1	6784345	DQSXEEVRZXCGIV-LDADJPATSA-N	392.437	2.372	30	40	GEEB	
C#Cc1cccc(NC(=O)CNC(=O)[C@H]2CCCCN2C(=O)c2ccco2)c1	58227563	RERIFQQLNFATRR-QGZVFWFLSA-N	379.416	2.011	30	40	GEEB	
CN(C(=O)COc1ccc(Cl)cc1Cl)C1CN(c2nccnc2C#N)C1	1776008068	WIOYOWKNBIQBTL-UHFFFAOYSA-N	392.246	2.381	30	40	GEEB	
COc1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C\c3ccccc3O)C2=O)cc1	4679217	IIFFXOTUGPQLDF-BTZNOAQDSA-N	398.444	2.115	30	40	GEEB	
CCOC(=O)C1=C(C)Nc2c(C#N)c(N3CCOCC3)nn2[C@@H]1c1ccccc1	7991034	QDZGKGHLCCZHNG-GOSISDBHSA-N	393.447	2.443	30	40	GEEB	
Cc1csc2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)n12	21902446	MVRPIKDXQHIESS-UHFFFAOYSA-N	382.401	2.274	30	40	GEEB	
CC(C)[C@H](CC#N)OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2	72310792	MUIYCQUPHMSRGA-HNNXBMFYSA-N	381.450	2.493	30	40	GEEB	
C=CCOc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1	219664347	DGDNRLBVSFMMNY-UHFFFAOYSA-N	386.429	2.425	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)CC	252514077	BCMABNRTRYZTES-UMVBOHGHSA-N	386.267	2.423	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)NC1=S	1202918	XGKVVIPCBCRECJ-GXDHUFHOSA-N	382.397	2.458	30	40	GEEB	
C=CCNC(=O)CN1CCN(C(=O)/C=C/c2c(CC)oc3ccccc23)CC1	32275074	MPSLZKINWFPKLE-MDZDMXLPSA-N	381.476	2.455	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1	58186351	FTGYFWSZGJNSIC-INIZCTEOSA-N	375.494	2.408	30	40	GEEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408532503	IHBYNKRWMCNONO-LMRQPLJMSA-N	385.420	2.289	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(C)cn23)n(C)c1=O	4250640	UBNMADPRAHIVRC-UHFFFAOYSA-N	379.420	2.032	30	40	GEEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccco1	6412306	PZEPFLSRTGTVFY-SELCWUDQSA-N	398.415	2.034	30	40	GEEB	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)[C@H]3OC(C)=O	238740350	TZZUXVPBSMLDQC-YPERDVJSSA-N	376.493	2.350	30	40	GEEB	biogenic,in-vitro
N#Cc1cccc(C(=O)N2Cc3cncn3[C@H](C(=O)NCc3cccs3)C2)c1	585096149	VJWNWPOZQHUFLP-SFHVURJKSA-N	391.456	2.330	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3ccc(-n4cccn4)nn3)CC1)CCCC2	1888904264	PTYMCDRHZGWAPP-UHFFFAOYSA-N	386.463	2.134	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(c5ccc(C#N)nc5)C[C@H]4C3)ncn2)n1	2086865326	KLFGTBVSLBLHJN-IRXDYDNUSA-N	386.463	2.118	30	40	GEEB	
Cc1ccc(S(=O)(=O)NCCCOS(=O)(=O)c2ccc(C)cc2)cc1	1607311	UVQOVWOIXDPYEB-UHFFFAOYSA-N	383.491	2.377	30	40	GEEB	
CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1	2263102	PVJCJZUHDKNZPL-HNNXBMFYSA-N	395.463	2.138	30	40	GEEB	
N#CCCN(C(=O)COC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1	2664982	KDTKUUQWFUPMJL-UHFFFAOYSA-N	383.360	2.464	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccsc1)C1=C(N2)c2ccccc2C1=O	3646255	OCEUPTVKHFYQGB-CYBMUJFWSA-N	377.425	2.311	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5322296	DRJLSAQNUJGWNJ-LMPADWOJSA-N	384.498	2.469	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	13571763	LIYAUHWLYPEMEU-SWUWCQCXSA-N	396.490	2.063	30	40	GEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	408564400	CNMZZUQLURLOAM-NBHGPNQESA-N	377.400	2.221	30	40	GEEB	
CCCCn1c(N/N=C/c2ccc(OCC)cc2)nc2c1c(=O)[nH]c(=O)n2C	6419805	GQXARPMKJQUBEH-UDWIEESQSA-N	384.440	2.068	30	40	GEEB	
CN(C1=NS(=O)(=O)c2ccccc21)[C@@H]1CCN(Cc2ccc(C#N)cc2)C1	1888922021	GODUOPPOZRTPEH-QGZVFWFLSA-N	380.473	2.213	30	40	GEEB	
CCOC(=O)c1sc2ncn(/N=C/c3ccc([N+](=O)[O-])o3)c(=O)c2c1C	1746265	RHKAOOYANQNTPZ-UBKPWBPPSA-N	376.350	2.327	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	6029968	UQJJJWHKMMRQHM-IXJMWADBSA-N	381.413	2.460	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1)c1cccs1	9374929	UMMVHEVCQAOGLJ-INIZCTEOSA-N	389.429	2.041	30	40	GEEB	
N#CC1(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)CCCC1	9690926	TVZGGEIFQVQMHU-UHFFFAOYSA-N	376.873	2.357	30	40	GEEB	
C/C(=N\OCC(=O)OCC(=O)N(C)c1ccccc1)c1ccc2c(c1)OCO2	19356549	NVKVWMPIOJUPMF-KGENOOAVSA-N	384.388	2.362	30	40	GEEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCN(C)CC1	59489982	ZHOAASPKZDFIAW-UHFFFAOYSA-N	383.474	2.119	30	40	GEEB	
CC1(C)Cc2c(C#N)c(OCCN3CCOCC3)nc(N3CCCC3)c2CO1	71280689	GNBXNSOJJZDLQM-UHFFFAOYSA-N	386.496	2.116	30	40	GEEB	
COC(=O)[C@@]1([C@@H]2CCCCCCCCCCC2=O)NC(=S)NC(=O)[C@H]1C#N	6384921	JLIUYDYLHQERKV-LPMFXHHGSA-N	393.509	2.142	30	40	GEEB	
CS(=O)(=O)Nc1ccccc1C/N=C(\O)CCS(=O)(=O)C1CCCC1	40142172	IZSVBVMNOOXKNI-UHFFFAOYSA-N	388.511	2.262	30	40	GEEB	
C=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCN(Cc1ccccc1)CC3	72341158	NPRFBTDYOCMBDL-UHFFFAOYSA-N	388.471	2.371	30	40	GEEB	
Cc1c(C(=O)N2CCOCC2)sc(NC(=O)COc2ccccc2)c1C#N	871416	UZIDOFRYLLZPPL-UHFFFAOYSA-N	385.445	2.418	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	1857472	XHJVQLHQZBWZMR-OAHLLOKOSA-N	388.376	2.076	30	40	GEEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12	4386546	WATGQEJGDMCIHX-UHFFFAOYSA-N	377.448	2.309	30	40	GEEB	
CN1NC(=O)C(=N/Nc2ccc(Cl)cc2Cl)/C1=N/C(=O)C(F)(F)F	6056720	HVVUYDSOFPOIFA-JLYKHSOTSA-N	382.129	2.225	30	40	GEEB	
CNC(=O)c1c(C)nc(SCC(=O)N2CCCC2=O)c(C#N)c1-c1ccco1	7786380	NBNDXBABNXPXTN-UHFFFAOYSA-N	398.444	2.122	30	40	GEEB	
N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(F)cc2)c1=O	49006189	KJPNVBXMXJLNED-UHFFFAOYSA-N	380.354	2.377	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c(C)n1	102735979	DQLAJIYTOXWRHF-SELCWUDQSA-N	398.438	2.216	30	40	GEEB	
C=CCN(c1ccc(C(=O)NCCC2CCN(C)CC2)cc1)S(C)(=O)=O	216939906	ZBZNNVGEFDFYEO-UHFFFAOYSA-N	379.526	2.100	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(Br)o2)C1	225482040	CBXBRZQLMOVVTL-JTQLQIEISA-N	377.198	2.387	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3cccc(C(=O)O)c3)C(=O)NC2=S)cc1	408763047	GYYRROLEZOEOHP-RKQRPNFGSA-N	381.413	2.460	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(CC[C@@H](CNC(=O)c4ccncc4)CO3)C2)c1	575404110	MKCVFBKNLWMVMD-KRWDZBQOSA-N	390.443	2.004	30	40	GEEB	
N#Cc1ccnc(OCC2CCN([C@@H]3CCN(CC(F)(F)F)C3=O)CC2)c1	1849128793	TTYXCDHVFGLAAD-OAHLLOKOSA-N	382.386	2.207	30	40	GEEB	
COc1cc([C@H]2C(C(N)=O)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC#N	5705822	GGYSYQUHDNRCAG-MRXNPFEDSA-N	397.431	2.010	30	40	GEEB	
Cc1cc(S(=O)(=O)N(C)C)cc(NS(=O)(=O)c2ccc(C#N)cc2)c1C	7728315	RQTQWEKAYLLUEV-UHFFFAOYSA-N	393.490	2.226	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1C	104235085	MXKRCSRERBEHJN-LFVOPCPISA-N	395.459	2.382	30	40	GEEB	
CCc1ccc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)s1	225490675	CODNWXGSTSGQCV-LBPRGKRZSA-N	378.479	2.204	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(OC)ccc3OC)C2=O)cc1	408535602	OFYYYNKKGHPICP-OAHLLOKOSA-N	397.387	2.314	30	40	GEEB	
N#Cc1ccc2c(c1)CCC[C@@H]2NC(=O)NCC1(N2CCOCC2)CCOCC1	573073210	YVZWRHSHXZOPFY-FQEVSTJZSA-N	398.507	2.116	30	40	GEEB	
CC(=O)CC[C@@H]1C(=O)[C@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@@H](O)[C@@H]1C=O)OCCO4	4831301	UWEKHUACAASNGY-MROOBOTFSA-N	390.476	2.226	30	40	GEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccco1	8744209	SYPOKIQGXOSPCC-GROYHEBESA-N	386.404	2.017	30	40	GEEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1	12849746	USTVQJRQQBCOKS-GOSISDBHSA-N	397.452	2.246	30	40	GEEB	
COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1	13809985	DTBZKPPLQHXOLR-OWCLPIDISA-N	381.480	2.482	30	40	GEEB	
CC[C@@H](C(=O)/N=C(/N)Nc1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O	18116771	AEIWCNLPEWHVOD-AWEZNQCLSA-N	391.387	2.156	30	40	GEEB	
CCNC(=O)C(=O)/C(C(=O)N1CCCCC1)=C1\NC(C)(C)Cc2ccccc21	19858538	PKWCJBJHABEILZ-ISLYRVAYSA-N	383.492	2.040	30	40	GEEB	
COc1ccc(OC)c([C@@H](C)NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)c1	40114967	GXYDZFHCJPUXEQ-LLVKDONJSA-N	395.419	2.052	30	40	GEEB	
N#CCCN(C(=O)CCC(=O)N[C@H]1CCO[C@]2(CCOC2)C1)c1ccccc1	95457951	ZXCPZELCTOIEEJ-LAUBAEHRSA-N	385.464	2.168	30	40	GEEB	
C=CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404021	BKYKJQQTKIZDJP-MGBSGCIJSA-N	397.387	2.309	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(c5ncccc5C#N)C[C@@H]4C3)ncn2)n1	585617643	XTVYBENQRUXTAN-ROUUACIJSA-N	386.463	2.118	30	40	GEEB	
N#Cc1ccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)cc1	3431110	XBORCRSXRUETMN-GOSISDBHSA-N	387.399	2.141	30	40	GEEB	
CN(CC(=O)N(Cc1ccccc1)C1CC1)S(=O)(=O)c1ccccc1C#N	12921232	WNILIOWSXDJEEX-UHFFFAOYSA-N	383.473	2.370	30	40	GEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1	13732488	BGHBRMCQGJUTMX-SFHVURJKSA-N	382.464	2.177	30	40	GEEB	
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1	13736046	SJCHNLPJPJQIGM-SFHVURJKSA-N	398.463	2.175	30	40	GEEB	
Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(N3CCOCC3)[nH]c(=O)c21	20673869	OACSWQPMFRBFDT-KRWDZBQOSA-N	392.459	2.479	30	40	GEEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)[C@@H]1CCS(=O)(=O)C1	32819613	QOAXEYGLQYECGZ-CHWSQXEVSA-N	395.550	2.192	30	40	GEEB	
Cc1oc(-c2nc(C#N)c(N(C)CCC#N)o2)cc1S(=O)(=O)N1CCCC1	40283227	HEUYMQWUSSJDAR-UHFFFAOYSA-N	389.437	2.249	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCO)cc1	102857717	FUBGZNUNPXYRML-GROYHEBESA-N	398.371	2.017	30	40	GEEB	
C#CCOc1ccc(/C=N/NC(=S)NCC)cc1I	107722034	YAJBUODORWKYJZ-CXUHLZMHSA-N	387.246	2.121	30	40	GEEB	
COCCOC(=O)C1=C(C)N[C@@H]2CC=CC(=O)[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1	575083829	RWELWGYSCFWKTJ-MNEFBYGVSA-N	386.404	2.259	30	40	GEEB	
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12	5434030	CHTSSNFABWJAHB-SJXGUFTOSA-N	388.449	2.064	30	40	GEEB	biogenic,in-vitro
C=CCNc1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)s1	8924322	NSSALHBOLMOVPJ-UHFFFAOYSA-N	385.496	2.039	30	40	GEEB	
CCC(=O)NC1=C(NCc2ccc3c(c2)OCO3)C(=O)c2ccccc2C1=O	102232115	BYTQDOPUWRWKAG-UHFFFAOYSA-N	378.384	2.322	30	40	GEEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccco1	102513605	SCUTXUBHHABIJM-GROYHEBESA-N	378.388	2.383	30	40	GEEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408535912	OZVMTTIWKLGPST-MGBSGCIJSA-N	397.431	2.449	30	40	GEEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1	4536376	RQZLFXIGWDNMMB-YODDIOPGSA-N	398.444	2.351	30	40	GEEB	
C=C(C)CN(CC)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC	6977057	RHXUYPHCIBNGDC-UHFFFAOYSA-N	396.538	2.220	30	40	GEEB	
COC(=O)[C@@H](CCSC)NCC(=O)Nc1sc2c(c1C#N)CCCC2	34858956	GRZFPEOXGGTYKS-CYBMUJFWSA-N	381.523	2.321	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	35597579	PFNORHNERCSXSM-UHFFFAOYSA-N	395.824	2.078	30	40	GEEB	
COc1ccc(CNCCNc2cc(C)nc3ncnn23)cc1OCCCC#N	72294576	RZBPWMDVBCFCEA-UHFFFAOYSA-N	395.467	2.326	30	40	GEEB	
CCc1cc2c(=O)n(CN3CCN(c4cc(C#N)ccn4)CC3)cnc2s1	96834788	QELSIFQKTHRBEA-UHFFFAOYSA-N	380.477	2.067	30	40	GEEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(F)cc1	408728222	XBQOEBQMBRIVQW-ZVHZXABRSA-N	385.447	2.284	30	40	GEEB	
COC(=O)c1cc(OCC(=O)NC2(C#N)CCCCCC2)cc(C(=O)OC)c1	13018623	WNDMEODLLGESML-UHFFFAOYSA-N	388.420	2.371	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O	222256901	YNONUIQBBWPPOE-NGCSHIOOSA-N	385.376	2.143	30	40	GEEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1O[C@H](C)C(=O)O	409362980	UJBOZJJIGAJVDQ-GFCCVEGCSA-N	397.387	2.235	30	40	GEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	5445574	QTFZOECXYKAQBX-SFHVURJKSA-N	395.367	2.167	30	40	GEEB	
C=CCn1c(SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)nc2ccccc21	8425060	DMFBOXIUBJLUQN-KRWDZBQOSA-N	379.507	2.008	30	40	GEEB	
CCCOc1c(Br)cc(/C=N/Nc2nncn2N)cc1OCC	19594151	MSIOGGCGGKTPLF-CAOOACKPSA-N	383.250	2.388	30	40	GEEB	
COc1ccc(C(=O)NCC#CCNC(=O)c2ccc(OC)c(F)c2)cc1F	96011756	KIKBBPWWJHESKD-UHFFFAOYSA-N	388.370	2.145	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	101312616	DLNYDZSUVYCYMQ-AMVIDYIJSA-N	398.506	2.105	30	40	GEEB	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)N[C@@H]2CCN(C3CCC3)C2=O)n1	599769808	AMUCLLRUTPYZOO-OAHLLOKOSA-N	398.854	2.672	30	40	GEEB	
C[C@@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)O	4786031	DQGDQFUBRHYBDN-LLVKDONJSA-N	377.466	2.206	30	40	GEEB	
COc1ccc(CCn2c(NN=C3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1	5455255	BEJCNJWARQXEMQ-UHFFFAOYSA-N	396.451	2.017	30	40	GEEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)CCS(=O)(=O)c2ccccc2)n1	6606162	UCSWRXPQGWVFNQ-AWEZNQCLSA-N	392.458	2.035	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1	13239068	ZZROEKPRHLAFDH-UHFFFAOYSA-N	382.445	2.227	30	40	GEEB	
C[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	36396508	CRQRZBMLDRRJRH-HNNXBMFYSA-N	375.494	2.360	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1	58201565	HFVZOKDEZIODJQ-UHFFFAOYSA-N	380.429	2.241	30	40	GEEB	
C[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccc(OCC(F)(F)F)cc1	63255758	RQHUMGMGPBBYFQ-JTQLQIEISA-N	382.342	2.070	30	40	GEEB	
CC[C@H](C)c1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1	98072269	PLTAZDNDCZORBC-KRWDZBQOSA-N	379.526	2.437	30	40	GEEB	
O=c1c(/C=N/N2CCOCC2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1	998628	RZWCAOZSIPHCOT-AWQFTUOYSA-N	397.382	2.460	30	40	GEEB	
C=CCNC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1	12736510	KVPFWXCCNJFNQJ-UHFFFAOYSA-N	392.399	2.288	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NC2(C(=O)OC)CCC(C)CC2)cc1	40155309	GEFNPIRNCGHEMD-UHFFFAOYSA-N	394.493	2.003	30	40	GEEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	112264358	RPHXSENWBDUYGG-CYJYOAIMSA-N	379.372	2.138	30	40	GEEB	
CCc1ccc(-n2c(=C(C#N)C#N)s/c(=C/c3cccc(OC)c3)c2=O)cc1	28743032	LBXOIGMESAFZOS-UDWIEESQSA-N	387.464	2.497	30	40	GEEB	
CC(=O)Nc1ccc(/C=N\NC(=S)N/N=C/c2ccc(NC(C)=O)cc2)cc1	38798997	KFVZINZMHLDROV-WELBJSHPSA-N	396.476	2.436	30	40	GEEB	
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C	2583795	UKVKNGDXVREPDE-UKRRQHHQSA-N	399.465	2.251	30	40	GEEB	
CCOC(=O)c1c(NC(=O)C[C@@H]2S/C(=N/C)N(C)C2=O)sc(C)c1C	12377715	AQMWZJMIANAXFM-VXFCLOCWSA-N	383.495	2.430	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1F	102751401	CKWQEOKIIUAQLF-HVESIFNPSA-N	386.427	2.149	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1	104218412	NXFMUZXQXJOTLM-LFVOPCPISA-N	396.443	2.342	30	40	GEEB	
COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1	7385013	MAWWDTCJWRNZAN-GOSISDBHSA-N	396.447	2.113	30	40	GEEB	
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2Br)S1	7882746	MSXHKVLQUXGJCL-NSHDSACASA-N	386.271	2.012	30	40	GEEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C	16794214	HFBWXTZILVEUFA-VNRHNKLVSA-N	388.464	2.083	30	40	GEEB	
COc1ccc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1	17919884	LQQVINCFWQFZJO-UHFFFAOYSA-N	383.448	2.472	30	40	GEEB	
C=CCn1c(SC[C@H](O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	32900851	SNSDIRJHUKKBRZ-HIFRSBDPSA-N	397.497	2.331	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(OC)ccc2O)nc1	5167047	TTWZJDNIQROKQZ-YBFXNURJSA-N	378.454	2.272	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(C)=O)c1	11907305	LJJOJKHQFWNTDX-PLDZJGDPSA-N	380.491	2.291	30	40	GEEB	
C=CCN1C[C@H](C(=O)N[C@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)CC1=O	12220976	PHPHOGVKLNGNIV-WBVHZDCISA-N	397.523	2.241	30	40	GEEB	
COC(=O)C1=C(C)C=C(N2CCOCC2)[C@H](C(=O)OC)[C@H]1c1ccc(C#N)cc1	12402736	JHENVWNARQZEPC-PMACEKPBSA-N	396.443	2.150	30	40	GEEB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1ccc(CC#N)cc1	225083066	QTZKLRRUWOJVFP-UHFFFAOYSA-N	389.389	2.249	30	40	GEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC	2247156	WWLVKRZGNMONCB-AWEZNQCLSA-N	389.404	2.177	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(Cc4ccc(OC)cc4)c(C)c(C)n23)n(C)c1=O	4314080	NALQXRAUOMLZTJ-UHFFFAOYSA-N	393.447	2.009	30	40	GEEB	
N#CCc1ccc(OC[C@H](O)CNCc2ccc(CN3CCOCC3)cc2)cc1	23717741	YGZBNHMIULRDRN-JOCHJYFZSA-N	395.503	2.114	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1	225924492	RTRVQLFWQPVOJJ-HUUCEWRRSA-N	390.557	2.268	30	40	GEEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408536137	PXGKMTWSGBTGGM-CAVOSLQRSA-N	384.392	2.489	30	40	GEEB	
CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(O)nc2ccccc2c1=O	409355897	FPEGVPOBWWJRSH-ZDUSSCGKSA-N	381.388	2.315	30	40	GEEB	
C=CCN1/C(=N/C(=O)CSCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	5266659	AJCSKQVOOAHWCY-QDASYUEBSA-N	396.559	2.203	30	40	GEEB	
CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421105	PZHCNJANHJPEOE-UHFFFAOYSA-N	390.465	2.446	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OC)cc2OC)c1=O	51316022	RXTICZCXYMQXJY-UHFFFAOYSA-N	395.415	2.005	30	40	GEEB	
CCO/N=C(\CCCCCC(=O)OC)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	103542051	KAHLZIISZPLXIP-QDAPYELHSA-N	397.468	2.476	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1	225486045	XJSVWEBMNHBPRE-GFCCVEGCSA-N	377.326	2.446	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408537567	WHQHFCBJRUQORO-ZDUSSCGKSA-N	395.371	2.083	30	40	GEEB	
COc1cc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O	5408804	UVZGWPZJCFMXQM-KRWDZBQOSA-N	385.372	2.284	30	40	GEEB	biogenic,in-vitro
N#C[C@]1([C@@H]2SCC[S@@]2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCC[C@H]21	5885645	IPHUNVUCWFGDGB-ZEDGGSCASA-N	384.482	2.129	30	40	GEEB	
O=C1Nc2ccc(Br)cc2/C1=N/NS(=O)(=O)c1ccccc1	6603184	MDQSJNBTXGNLED-UHFFFAOYSA-N	380.223	2.084	30	40	GEEB	
N#Cc1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cn2ccccc12	12894169	OHXHGQUGLZVSQE-UHFFFAOYSA-N	380.473	2.317	30	40	GEEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)nc1	32879857	XEXLCXFCGONNJZ-UHFFFAOYSA-N	377.404	2.139	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C#N)C2CC2)cc1Br	78989250	KJOZOVMTYVQNHO-LBPRGKRZSA-N	387.255	2.158	30	40	GEEB	
CN(C)c1cc(C(F)(F)F)nc(N2CCN(c3ccc(C#N)cn3)CC2)n1	604270406	ZMNDAIWMCVAURI-UHFFFAOYSA-N	377.374	2.155	30	40	GEEB	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(C#N)cc1	10970997	FGVAAUVZNMUUKR-AWEZNQCLSA-N	376.416	2.394	30	40	GEEB	
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)ccc1O	15109782	LLPDMKKPADMMQE-QGZVFWFLSA-N	387.363	2.111	30	40	GEEB	
N#Cc1ccccc1NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1	2769315	XHNICTFSZLJHII-UHFFFAOYSA-N	377.429	2.417	30	40	GEEB	
C=CCn1c(SCC(=O)NC(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3	3572810	ANIYGMUJNFGKPY-VIFPVBQESA-N	392.506	2.056	30	40	GEEB	
C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC1(C#N)CCCCC1	4351836	YRGZCOAFYRNDPF-AWEZNQCLSA-N	397.431	2.228	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	5225785	DPVSWUOKBXEBRG-SWLSLZBESA-N	389.296	2.070	30	40	GEEB	
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cccc(C#N)c1	7810657	QHGXVMNFOBNDHI-UHFFFAOYSA-N	392.415	2.474	30	40	GEEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1	32088893	DYFPKMLVMMPOHK-UHFFFAOYSA-N	379.376	2.350	30	40	GEEB	
N#Cc1nn(-c2ccc(F)cc2)nc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	33429139	NTUVKUHDOKPWMT-KGLIPLIRSA-N	376.395	2.063	30	40	GEEB	
O=C(/C=C/c1ccc(F)c(F)c1)c1cccc(S(=O)(=O)N2CCNCC2)c1	36403715	HBMKVSAVXJXJFG-FNORWQNLSA-N	392.427	2.455	30	40	GEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)c(C)c3)c(=O)c21	49006581	NIKMHZTUYZUHFZ-UHFFFAOYSA-N	384.461	2.124	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])cc1OC	408725867	QLRIHTGQNLGZNN-RGMGRKFLSA-N	397.387	2.143	30	40	GEEB	
C=CCN1C(=O)[C@@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	1300328	JAUXKXWDEVADKU-OAQYLSRUSA-N	382.416	2.084	30	40	GEEB	
COc1cc(/C=N/NC(=N)c2nonc2N)ccc1OCc1ccc(F)cc1	2207177	YRZMCMOMQAJXGC-LSFURLLWSA-N	384.371	2.328	30	40	GEEB	
COC(=O)[C@@]1(O)C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1c1ccccc1	100779986	WOSXGIOYGIYJBX-IBGZPJMESA-N	387.775	2.243	30	40	GEEB	
COc1cc(Br)c(O)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1	408591810	VHTMKDKLFHTPDF-BVYCLALLSA-N	391.221	2.304	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccccc2OC)n(C)c1=O	4249438	BNCUVYRKUPGXBD-CQSZACIVSA-N	395.463	2.269	30	40	GEEB	
C#CCSc1nn2c(=O)c3c(nc2s1)CCN(CCc1ccccc1)C3	15414124	JTUBSSUSNOHKBX-UHFFFAOYSA-N	382.514	2.477	30	40	GEEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)O)c(Br)c1	33775250	VKYJCFKJYFDSCR-FZSIALSZSA-N	394.678	2.384	30	40	GEEB	
N#Cc1cccc([C@@H](c2nnnn2CCc2ccccc2)N2CCC(O)CC2)c1	57710706	LPZCTVSZHAHUHR-NRFANRHFSA-N	388.475	2.334	30	40	GEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)s1	102857346	SXWRRXVJXQTJIA-DPEHCCBOSA-N	386.477	2.138	30	40	GEEB	
C[C@H]1C[C@@]2(O)[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)CO	118926431	JXAZHECZQDQNMT-XSWIIJLXSA-N	394.483	2.120	30	40	GEEB	
C=CCN1CCN(C(=O)[C@@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3N2)CC1	257285434	PHBLNUOHVWEXHB-UVELEOGVSA-N	394.519	2.305	30	40	GEEB	
CCOC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N(CC)CC)cn2)CC1	7785137	HWFDGQNZSNXZCK-UHFFFAOYSA-N	397.501	2.132	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O	8709886	BZYGSWMVJFKULO-HNNXBMFYSA-N	392.463	2.430	30	40	GEEB	
CCOCCCn1c(SC/C(O)=N/c2ncn[nH]2)nc2ccccc2c1=O	33175285	XEEPGLOHEZPTHY-UHFFFAOYSA-N	388.453	2.322	30	40	GEEB	
CCOC(=O)[C@H](C)Oc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409404048	JXDBCJHNWSSIMX-GIVGJKMXSA-N	382.416	2.158	30	40	GEEB	
N#Cc1cccc(C(=O)N2C[C@H]3OC[C@@H](CNC(=O)c4ccsc4)[C@H]3C2)c1	575405191	RTCANYSFPUKKPZ-KZNAEPCWSA-N	381.457	2.137	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CCC2)cc1	8728949	LTWJBDAVTLKTFN-UHFFFAOYSA-N	382.485	2.450	30	40	GEEB	
Cc1ccc(S(=O)(=O)Nc2ccccc2-n2ncc(C#N)c2N)cc1[N+](=O)[O-]	24578448	UZRQCVRXKNYHBQ-UHFFFAOYSA-N	398.404	2.344	30	40	GEEB	
Cc1nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)cc(-n2cccn2)n1	1889179515	CEKHGDHKHDLGSV-UHFFFAOYSA-N	386.463	2.053	30	40	GEEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2CCc1ccccc1	4725853	IJOMPQMVIXTQDQ-HYARGMPZSA-N	388.431	2.112	30	40	GEEB	
Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C[C@H]1CCCO1	7534670	GEIMGSDOSSHUIH-MRXNPFEDSA-N	384.392	2.108	30	40	GEEB	
C=CCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OC	22074590	XDZXPKYIWLFIOZ-UHFFFAOYSA-N	376.478	2.240	30	40	GEEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(C(=O)OC)cc1	95101296	HPQUVWAGYNRIOD-MRXNPFEDSA-N	385.372	2.291	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)c1	102884704	JLUQYZSTCGMKRZ-GHNGSUTGSA-N	381.432	2.074	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)ccc2OC)n(C)c1=O	5252074	FFWAOEMZXUJDBV-AWEZNQCLSA-N	395.463	2.188	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	11907292	FMJRVLCLDQSRMQ-GGNAOWBESA-N	382.507	2.343	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	13115449	RKNQVTJVGAUYLZ-NKCPDTNGSA-N	396.490	2.063	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(C)n1	13725034	ISIUFWHHQRXYNH-GOSISDBHSA-N	398.438	2.372	30	40	GEEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102895141	HKYGRPJEHATEDB-SELCWUDQSA-N	385.416	2.273	30	40	GEEB	
C=C[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC	207056203	MUVGVMUWMAGNSY-XYEDMTIPSA-N	382.460	2.476	30	40	GEEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccncc1	408534078	LCVVXBMEYUOMQY-ZDUSSCGKSA-N	387.193	2.446	30	40	GEEB	
CC/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1CC	4071092	CCGZTVRJMUHQJS-VLUKHXRESA-N	380.426	2.272	30	40	GEEB	
O=S1(=O)CCN(Cc2ccccc2)/C1=N/S(=O)(=O)c1ccc(Cl)cc1	5837281	CYKAECQSHRIKEK-VLGSPTGOSA-N	398.893	2.315	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N(C)C	6589705	ZMILNMXUGBVKJR-LJQANCHMSA-N	391.493	2.078	30	40	GEEB	
C[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12	7983443	DMVKJJHTGOKEIS-LLVKDONJSA-N	381.344	2.198	30	40	GEEB	
COc1ccc(C2=N/C(=N\Nc3ccc4c(c3)OCCO4)C(=O)O2)cc1OC	102450450	PNDMOJZYJUGGCF-XLNRJJMWSA-N	383.360	2.204	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(Cl)s2)CC1	206605321	LCCTUFYZAZSZHQ-UHFFFAOYSA-N	397.913	2.258	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(C)C3CCCCC3)cc2C1=O	3380943	FTOSPGJHTVXBMN-UHFFFAOYSA-N	384.432	2.417	30	40	GEEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1	4860026	ZYJPVFDRANCLQX-QGZVFWFLSA-N	392.507	2.438	30	40	GEEB	
Cc1ccc(/C=c2\sc(=C(C#N)C#N)n(Cc3ccc(F)cc3)c2=O)s1	7747596	DOUGCRXBTQQZJB-IUXPMGMMSA-N	381.457	2.494	30	40	GEEB	
Cc1ccccc1NC(=O)C(=O)[C@H](c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-]	17213186	OHHXULRZCAOPGO-INIZCTEOSA-N	395.331	2.372	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CC1	101313878	SOSRZSUIANZWSB-BHQQRDBZSA-N	388.873	2.491	30	40	GEEB	
C=CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	113937634	PFJPUISYJNWVRG-UHFFFAOYSA-N	390.461	2.201	30	40	GEEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc2c(cc1Br)OCO2	409359593	OYLSDIOERJCLMD-UHFFFAOYSA-N	388.177	2.476	30	40	GEEB	
N#Cc1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1	13733365	BMHOTVYPFFITLE-OAHLLOKOSA-N	384.461	2.245	30	40	GEEB	
Cc1cc(CNC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)ccc1F	28776511	JIKDQTBWZBNLMI-UHFFFAOYSA-N	375.425	2.256	30	40	GEEB	
Cc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40391968	DWSADPJNZDUHOJ-ZDUSSCGKSA-N	399.407	2.109	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101317940	RKNQVTJVGAUYLZ-WSRLIZKGSA-N	396.490	2.063	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1	409085938	UARTTXCURCXKDH-OJXQAQOKSA-N	394.427	2.016	30	40	GEEB	
COc1ccc(C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)cc1OC	4992931	CDYPHNLUDIIIAS-UHFFFAOYSA-N	378.392	2.420	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	5342240	SFOLKTHNRCWAAE-JPHUNPSUSA-N	394.396	2.207	30	40	GEEB	
COc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ncccc4C#N)CC3)c2c1	32094312	HADRIZWIJRNAMK-LJQANCHMSA-N	391.431	2.391	30	40	GEEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(c2cc(C#N)ccn2)CC1	40051038	LJHIVQZHSVNBGT-UHFFFAOYSA-N	386.415	2.479	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCC(NCc3cc(C#N)n(C)c3C)CC2)cc1	58017132	DSOJHXBSDHCJJY-UHFFFAOYSA-N	386.521	2.457	30	40	GEEB	
COc1ccccc1/C=N/NC1=NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)N1	71281582	VQLBTBYNVQPQIQ-UGVMZYNRSA-N	399.838	2.155	30	40	GEEB	
CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1	90611926	RLLAOFKTZGRBGX-KRWDZBQOSA-N	386.839	2.066	30	40	GEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)cc1O)[C@H]1C=C[C@H]2CC1	100175921	GYVXFQQQJCYEAG-KLCXXMHSSA-N	391.221	2.391	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(C#N)C(=O)O)cc1	218165367	WKJWCXOPDUGGNZ-JENIJYKNSA-N	385.397	2.258	30	40	GEEB	
COc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(F)cc1	408735200	LZHMUMLGCXXYRR-AWQFTUOYSA-N	376.369	2.076	30	40	GEEB	
C=CCn1c(Oc2cccc(C(F)(F)F)c2)nc2c1c(=O)n(C)c(=O)n2C	4936816	CZHUSENKVLUQCZ-UHFFFAOYSA-N	380.326	2.431	30	40	GEEB	
Cc1ccc(C(=O)Nc2c(C#N)cnn2C)cc1S(=O)(=O)N1CCCCC1	11226541	GKSOKMTVVPXFQT-UHFFFAOYSA-N	387.465	2.027	30	40	GEEB	
C[C@@H]1c2cc(Cl)cc(Cl)c2CCN1c1c(C#N)c(=O)n(C)c(=O)n1C	79096239	FEJGUFUKUMIEBM-SECBINFHSA-N	379.247	2.386	30	40	GEEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	218152582	CONRJKJBMFCFFL-HBFSDRIKSA-N	399.424	2.428	30	40	GEEB	
C=CCSc1nnc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1	13117282	SGWMSFHZGVWRJF-QWRGUYRKSA-N	378.479	2.096	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	16741069	XNQIXPZJFNLZAZ-LHANULRTSA-N	396.534	2.135	30	40	GEEB	
CCCOc1c(Br)cc(/C=N\Nc2nncn2N)cc1OCC	35189334	MSIOGGCGGKTPLF-IUXPMGMMSA-N	383.250	2.388	30	40	GEEB	
N#Cc1ccccc1OCC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1	41575570	ONZVOLLVARTJBO-UHFFFAOYSA-N	384.823	2.165	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N(CC(=O)NCC(F)(F)F)c1ccccc1	49573945	HRULZFNQROYHQF-UHFFFAOYSA-N	397.378	2.432	30	40	GEEB	
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccccc1	2078452	ZBAMDCNBZAPJHY-GIJQJNRQSA-N	399.881	2.283	30	40	GEEB	
Cc1ccccc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1	6302734	WDOUMTLOGDROLJ-HMMYKYKNSA-N	382.405	2.161	30	40	GEEB	
COc1cccc([C@@H](NS(=O)(=O)c2ccc(C#N)cc2)c2nccn2C)c1	8746382	YZXNPPQRBLSNMP-GOSISDBHSA-N	382.445	2.368	30	40	GEEB	
C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	32863267	XWZADTUUFBNFEQ-WBVHZDCISA-N	390.509	2.153	30	40	GEEB	
CC(C)c1ccc(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302360	KHNXSFWPUXFNJN-DXNFXHBHSA-N	377.491	2.325	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314131	DRJLSAQNUJGWNJ-QTTXMIHLSA-N	384.498	2.469	30	40	GEEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N1C(=O)CCC1=O	225450399	LGEMXHBEZLGTPP-UHFFFAOYSA-N	399.428	2.215	30	40	GEEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2	4248277	RPWBIMBMVBONGX-HNNXBMFYSA-N	381.432	2.463	30	40	GEEB	
Cc1ncnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1C	1889090971	HVUIWLOHAFLHDW-UHFFFAOYSA-N	385.556	2.108	30	40	GEEB	
Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccco2)NCCc2c[nH]cn2)n1	14729867	WBAWFKQBUSTUPG-AATRIKPKSA-N	379.424	2.250	30	40	GEEB	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3)cc2)s1	25059421	RAXOACDTYBWBMH-UHFFFAOYSA-N	399.519	2.328	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	32668194	HLQWZBLCMCUZRM-KRWDZBQOSA-N	383.418	2.277	30	40	GEEB	
O=C(NCC#Cc1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1	56595671	RNZFOTOTCPGOQG-UHFFFAOYSA-N	397.500	2.144	30	40	GEEB	
COC[C@@](C)(C#N)NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1	84640327	WAJFPAUERIQXDH-LJQANCHMSA-N	393.509	2.298	30	40	GEEB	
COc1ccc(OC)c(S(=O)(=O)NCC#CCOc2ccccc2OC)c1	90610426	WWDQSSZLHHQPFN-UHFFFAOYSA-N	391.445	2.073	30	40	GEEB	
O=[N+]([O-])c1cc(F)ccc1S(=O)(=O)/N=C(\O)c1cccc2c1OCCO2	79072730	NYWMTJXOTJQUSO-UHFFFAOYSA-N	382.325	2.199	30	40	GEEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccco4)c(=O)n32)cc1	107681901	YTUKWFQRMJGIBZ-OXRZLYTFSA-N	394.452	2.426	30	40	GEEB	
N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCN(Cc2ccccc2)CC1	256048860	WRGOMCWJGYUCHU-UHFFFAOYSA-N	389.419	2.369	30	40	GEEB	
C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)C)n2CCOC)cc1	2658520	JVZAGWMLGQKGJX-UHFFFAOYSA-N	398.463	2.421	30	40	GEEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1/N=C1\C(=O)Nc2ccccc21	3220775	UQUWNXDVLMSUGY-UHFFFAOYSA-N	375.413	2.165	30	40	GEEB	
N#Cc1ccccc1NC(=O)NC[C@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1	8868291	CGDITZKGNYJXFK-AWEZNQCLSA-N	380.360	2.434	30	40	GEEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C#N)cnn2C)ccc1Cl	11226385	HVQMKBBCFKZPAV-UHFFFAOYSA-N	395.872	2.228	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3cccc(C)c3C)cc2C1=O	12882993	LNIFXDGRCCXDMW-UHFFFAOYSA-N	391.427	2.454	30	40	GEEB	
CC(C)Cc1n[nH]c(/N=C(\O)CNC(=O)N2CCN(c3ccccc3)CC2)n1	72401405	IHWSPURHCCEBMS-UHFFFAOYSA-N	385.472	2.123	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	102741569	GXALBLXTDVVLCA-WOOAAIBNSA-N	396.491	2.410	30	40	GEEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O	409142502	KOPMOONYCUSARW-BOPFTXTBSA-N	397.456	2.073	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	5156080	UUVNNQNWWCJGFJ-PNZORISLSA-N	389.296	2.070	30	40	GEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1OC	5323012	NAIXRADEARQRQM-INIZCTEOSA-N	389.404	2.177	30	40	GEEB	
C=CCn1c(C)cc(C(=O)CSc2nnc(CCC(N)=O)n2CC)c1C	7227193	OAKQTIBKYQSBMC-UHFFFAOYSA-N	375.498	2.295	30	40	GEEB	
CCOC(=O)/C(=C/NNc1c(C)csc1C(=O)OC)C(=O)C(F)(F)F	100205963	FBUHZQYXAOYNKF-VMPITWQZSA-N	380.344	2.338	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	225805167	CWSWJIDAFFIHLV-NSHDSACASA-N	399.259	2.497	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cccc(O)c2)N2NN=NC2=N1	1104781	RGQYWEQOJIRFTB-INIZCTEOSA-N	377.360	2.300	30	40	GEEB	
C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1OC	13144219	ZEZCGNDMNSACMS-UHFFFAOYSA-N	384.436	2.464	30	40	GEEB	
C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCCC	27636066	YFEMDNOFQHTFDX-UHFFFAOYSA-N	392.525	2.322	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccccc1Cl	32910781	HUFCHSLBHYKRSV-KZULUSFZSA-N	379.844	2.056	30	40	GEEB	
N#Cc1ccnc(N2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1	40051043	BBQNELUFUCYGBL-UHFFFAOYSA-N	375.432	2.042	30	40	GEEB	
C#CCOc1cccc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)c1	101124126	HHCMPCUSWXBRRO-CPNJWEJPSA-N	395.440	2.152	30	40	GEEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)c4ccc(Cn5ccnc5)cc4)C[C@H]3C2)nc1	1889225594	DMRJPZOASKJCKU-OYRHEFFESA-N	398.470	2.406	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@@H](C(=O)c3cccs3)[C@]12C#N	105106567	WGCCAMKQQJNVJK-PVAVHDDUSA-N	398.448	2.430	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5322294	DRJLSAQNUJGWNJ-CUWSIIEESA-N	384.498	2.469	30	40	GEEB	
N#CC1(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CCCC1	7875172	NKTCZGNLQGMXBW-UHFFFAOYSA-N	398.463	2.018	30	40	GEEB	
O=[N+]([O-])c1ccc(/C=N\N2CCN(/N=C\c3ccc([N+](=O)[O-])cc3)CC2)cc1	31670177	SSNZYPMBMYCENQ-AXPXABNXSA-N	382.380	2.489	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)COc2cccc(C(F)(F)F)c2)C1	225803625	HHDOVPLSHXDKCQ-CQSZACIVSA-N	392.337	2.426	30	40	GEEB	
C[N+](C)=C1C=CC(=Cc2sc(N3CCOCC3)nc2N2CCOCC2)C=C1	16248919	YWMMYSUTPIMCGV-UHFFFAOYSA-N	387.529	2.039	30	40	GEEB	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	19315013	SSRLVLZUCNFOHQ-QGZVFWFLSA-N	386.360	2.464	30	40	GEEB	
N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@@H]3CCC4(CCCC4)O3)C2=O)cc1	594242519	RANIONLAVQFMJU-RBUKOAKNSA-N	396.491	2.450	30	40	GEEB	
N#Cc1c(SCC(=O)N2CCCC2)nc(N2CCOCC2)c2c1CCCC2	20573428	ZYHKZZVDSJGJPC-UHFFFAOYSA-N	386.521	2.383	30	40	GEEB	
CCCn1/c(=N\C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102716026	VOJGPZALZZJTSO-XHPQRKPJSA-N	398.426	2.375	30	40	GEEB	
CC[C@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1	5643049	AWLHKSZQLWZYGD-GJZGRUSLSA-N	395.550	2.476	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	13557087	PGUYIOUTQNSYBR-NUNVXKMKSA-N	395.550	2.400	30	40	GEEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCC(=O)O	409074797	RRNQJLYUBUTHSW-UHFFFAOYSA-N	378.377	2.007	30	40	GEEB	
COC(=O)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1	5445614	IZCYYQKXXURPRP-GOSISDBHSA-N	397.383	2.152	30	40	GEEB	
COc1ccc(-c2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2C#N)cc1	5634342	ODXPGFOXAMEXTN-UHFFFAOYSA-N	396.428	2.319	30	40	GEEB	
N#Cc1cnc(SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc1N	8706034	IWTUQMSQBNYGCY-UHFFFAOYSA-N	382.449	2.178	30	40	GEEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O	12936179	IEMLXOYTMZVVAJ-DYESRHJHSA-N	397.406	2.294	30	40	GEEB	
COC(=O)C1=C(C)[C@](C(=O)OC)(/C(C)=N\O)NC(C)=C1c1ccc(OC)cc1	33690995	DGYCSARTWBIFKR-ZWAQGKOVSA-N	388.420	2.281	30	40	GEEB	
COC(=O)c1ccc(S(=O)(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)cc1	40005771	SAVXDQPPIZMUBX-LJQANCHMSA-N	399.472	2.044	30	40	GEEB	
COc1cc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc(Cl)c1OC	42304744	QEWMNZCZPRVFNH-UHFFFAOYSA-N	380.809	2.348	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O	101852740	XCNNIWCCZOGJGH-VXGBXAGGSA-N	385.376	2.344	30	40	GEEB	
N#C[C@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218177782	RRMXYFUCHKMGMJ-YESZJQIVSA-N	376.821	2.229	30	40	GEEB	
O=C1C(N2CCOCC2)=C/C(=N\S(=O)(=O)c2ccccc2)c2ccccc21	1498355	JRHNIIQJJQXQTI-DYTRJAOYSA-N	382.441	2.277	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)N(C)CC(=O)Nc1cccc(OC)c1	7462564	UIRPXEDTFRMCBW-UHFFFAOYSA-N	397.431	2.441	30	40	GEEB	
C=CCn1c(SCC(=O)N(CCC#N)CCC#N)nc2ccccc2c1=O	12773178	NFDHKNJXJCCRON-UHFFFAOYSA-N	381.461	2.331	30	40	GEEB	
Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)C(C)C	15338977	VBQXSZXUZKSIFS-GHTZIAJQSA-N	387.480	2.347	30	40	GEEB	
CCOc1ccc2nc(NCCCNC(=S)NCCOC)c(C#N)cc2c1	20151210	KWBVJPREAXHRHN-UHFFFAOYSA-N	387.509	2.418	30	40	GEEB	
N#Cc1ccnc(N2CCN(C(=O)CCc3ccc4c(c3)OCCO4)CC2)c1	40051047	KQUSHJZSTDFZMI-UHFFFAOYSA-N	378.432	2.006	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314266	PGPFCWYLJXFZCM-DXNFXHBHSA-N	384.498	2.469	30	40	GEEB	
Cc1cc(C)n(-c2ccc(=O)n(C3CCN(c4cc(C#N)ccn4)CC3)n2)n1	1775996051	SFFXXGSIODOTLP-UHFFFAOYSA-N	375.436	2.154	30	40	GEEB	
Cn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3cc([N+](=O)[O-])ccc3o2)c(Cl)c1=O	3251824	WALVNTPZBWFPCR-SSDOTTSWSA-N	390.699	2.047	30	40	GEEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)c(OC)c1OC	18195954	GQFLQMJRJXWMRJ-HNNXBMFYSA-N	385.424	2.357	30	40	GEEB	
Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1CC(F)(F)F	19229795	JOQUIWLBXQIRKG-UHFFFAOYSA-N	382.298	2.492	30	40	GEEB	
C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]12	26959386	UPQZFJLURANFLH-ZXROEPFJSA-N	376.493	2.028	30	40	GEEB	
N#Cc1ccc(F)c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c1	32860333	DPNWRRPFRMIOER-UHFFFAOYSA-N	377.397	2.167	30	40	GEEB	
Cc1c(Cl)cccc1S(=O)(=O)NCC#CCOc1ccccc1C(N)=O	90743989	ZABYDRADEMEPMM-UHFFFAOYSA-N	392.864	2.108	30	40	GEEB	
C#CCOc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)cc1OCC	105741422	BTFBBDXWHWYJMD-RNCFGZQNSA-N	385.485	2.072	30	40	GEEB	
N#Cc1ccnc(N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)c1	1775974540	UXGNYYKCTXKQPA-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(Br)c1O	3543719	UAYIYPULTASYHN-XGACYXMMSA-N	381.178	2.392	30	40	GEEB	
COC(=O)c1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)cc1	5408813	BLNMOTVRQKKNGU-QGZVFWFLSA-N	397.383	2.356	30	40	GEEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1C#N	6911091	DFEIRLSPPAONBG-UHFFFAOYSA-N	395.419	2.378	30	40	GEEB	
COc1ccccc1N1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1	8069273	KVPHREIBMAWRMQ-UHFFFAOYSA-N	379.416	2.072	30	40	GEEB	
N#Cc1ccc(N2CCC(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)nc1	12974142	HQNAQNXTRMZWSP-QGZVFWFLSA-N	378.432	2.126	30	40	GEEB	
CN1CCCc2cc(/C=C3\C(=O)c4ccccc4S(=O)(=O)N3CCO)ccc21	13730157	KDPWAHGZUDDRGJ-XMHGGMMESA-N	398.484	2.289	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(Cc2ccc(OC)cc2)C2CC2)c1	16235169	KVZXULSOCNIAJE-UHFFFAOYSA-N	398.484	2.412	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	17028165	KZTNTBYIVKEAOJ-WTIYMYMHSA-N	381.523	2.010	30	40	GEEB	
Cc1cccc(N2CCN(CCCNS(=O)(=O)c3cccc(C#N)c3)CC2)c1	32825855	OLIKCUPZCFOAFJ-UHFFFAOYSA-N	398.532	2.357	30	40	GEEB	
CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(-n4cnnn4)cc3)o2)S1	16138770	HEVLERWPSBHSIQ-NVNXTCNLSA-N	380.389	2.029	30	40	GEEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)s1	135984889	NNAOGZZOXVXOEC-UXKRBCRTSA-N	388.474	2.382	30	40	GEEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12	7991512	ACHYNZGQYRJFBC-OAQYLSRUSA-N	382.416	2.427	30	40	GEEB	
CN(Cc1ccc(F)cc1F)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	13003238	VDBDJSVEWJCFHF-UHFFFAOYSA-N	393.415	2.116	30	40	GEEB	
C=CCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1	13988448	NQVLPNGKFBNBAW-UHFFFAOYSA-N	388.475	2.116	30	40	GEEB	
COC(=O)/C=C1/S/C(=N\c2[nH]cnc2C(=O)Nc2ccc(C)cc2)N(C)C1=O	16956720	OJQIDKNKPKNAEW-WHKAUBCLSA-N	399.432	2.220	30	40	GEEB	
C[C@@H](O/N=C\c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	19901033	GEWHHMKHFXVGSP-YZLQOSHFSA-N	397.431	2.242	30	40	GEEB	
C/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1	105760962	GJASHQBQQRXMRN-SZKMXGIOSA-N	382.445	2.442	30	40	GEEB	
CN(C)C(=O)c1ccnc(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)c1	529054125	FKXSWDXMIRQVDF-UHFFFAOYSA-N	393.447	2.482	30	40	GEEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccccc2OC(F)F)c([N+](=O)[O-])c1	4920295	INIPGFSVONMUEY-QGMBQPNBSA-N	386.336	2.290	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	16741067	XNQIXPZJFNLZAZ-IEAPLQLESA-N	396.534	2.135	30	40	GEEB	
N#Cc1ccccc1COC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2	19180395	SRGUIPQUFPVNNP-UHFFFAOYSA-N	387.413	2.237	30	40	GEEB	
COc1ccccc1OCC#CCNS(=O)(=O)Cc1cc(F)cc(F)c1	90610442	IMMYXMADPPOMCQ-UHFFFAOYSA-N	381.400	2.475	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1	102864535	DAFJEQQAOVMFJF-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
CCOC(=O)C1=C(N)[C@]2(C(=O)Nc3ccccc32)C2=C(CC(C)(C)CC2=O)O1	585145686	ZNZUTOWTNUMEAV-OAQYLSRUSA-N	382.416	2.283	30	40	GEEB	
COc1cc(/C=N/Nc2nncn2/N=C/c2ccc(O)c(OC)c2)ccc1O	4839117	SZMDYNKIMVXIMT-MLCIZISOSA-N	382.380	2.035	30	40	GEEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccc(F)cc2)C1=O	40122856	VTCSOTABRXQBNC-HXUWFJFHSA-N	380.379	2.493	30	40	GEEB	
N#Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1	3354211	KVTKHRHMPRBEDP-QGZVFWFLSA-N	377.400	2.089	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5323082	SHFXGGVWNLOSKO-MPOGACDISA-N	381.523	2.154	30	40	GEEB	
COc1ccc(OC)c(/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c1	9139137	PDANVUMWNZYQIS-VCHYOVAHSA-N	394.409	2.096	30	40	GEEB	
N#Cc1ccc(CS(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1	10679748	ASWDSTWDVNIDDO-UHFFFAOYSA-N	383.473	2.282	30	40	GEEB	
C=CCn1c(=S)[nH]c(O)c([C@H]2NCCc3cc(OC)c(OC)cc32)c1=O	18210629	LMQKULJLEVBBRK-HNNXBMFYSA-N	375.450	2.050	30	40	GEEB	biogenic
C#CCNC(=O)c1ccccc1NC(=O)CCCn1c(=O)oc2ccccc21	58355602	DCNATRXUDQFLBL-UHFFFAOYSA-N	377.400	2.376	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2	408723186	ONNVXSKYAWCVPB-RGMGRKFLSA-N	397.387	2.143	30	40	GEEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1O	409349389	QQPYGTCHABXLSY-UHFFFAOYSA-N	390.193	2.461	30	40	GEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cc(OC)c(O)c(OC)c4)cnc3c2c1	2388886	WERSMFUXBCPYPJ-LSFURLLWSA-N	394.387	2.491	30	40	GEEB	
O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)[C@@H](CC(=O)c2ccccc2)S1	16737615	AZYAGVZWMNZQMS-OAHLLOKOSA-N	378.413	2.203	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	16741068	XNQIXPZJFNLZAZ-MKRGEVTBSA-N	396.534	2.135	30	40	GEEB	
COc1ccc(C(=O)Cn2nc(C#N)c(=O)n3nc(-c4ccccc4)cc23)cc1	96511543	GFEBPCHENINAQV-UHFFFAOYSA-N	385.383	2.321	30	40	GEEB	
C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl	2334002	YJQWJLCLDJHWQG-UHFFFAOYSA-N	395.246	2.354	30	40	GEEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2cc(OC)c(O)c(OC)c2)cc1	2654433	UJAIIKJEYIOGNG-WOJGMQOQSA-N	380.422	2.121	30	40	GEEB	
O=C(C[C@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)NCc1ccc(Cl)cc1	8513815	JIFUZRQIIZAZFB-UONOGXRCSA-N	381.885	2.113	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	32508398	JDWCACXJUCVHIU-NHYXNVPJSA-N	382.507	2.487	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1	32682321	DQUFDLSCDMQPHE-UHFFFAOYSA-N	383.429	2.418	30	40	GEEB	
C[C@](C#N)(NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CC1	32910449	DNTJCNOJFZGVNI-LJQANCHMSA-N	394.460	2.009	30	40	GEEB	
N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCN(Cc2ccccc2)CC1	256046261	DUXZGEMQKZJYRP-UHFFFAOYSA-N	389.419	2.369	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c([N+](=O)[O-])cc1OC	408724887	MQXVTGQIFHHOPT-HUHUNKMVSA-N	385.376	2.143	30	40	GEEB	
N#Cc1nccnc1N1CCC[C@H](COc2ncc(Br)cn2)C1	1775996199	ZZCGSQMLRGPGMW-NSHDSACASA-N	375.230	2.196	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1	2118670	OSMIGSYPRMTMEB-HNNXBMFYSA-N	379.359	2.446	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(F)c1	32860219	HPVDIAPDDOGTIK-FQEVSTJZSA-N	381.407	2.182	30	40	GEEB	
N#C[C@@H](C1CCCCC1)N1CCN(C(=O)CCNC(=O)c2ccsc2)CC1	40155316	COPQMXPCEZMDBS-SFHVURJKSA-N	388.537	2.485	30	40	GEEB	
C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101224970	LTAGUYOTAQUQDI-SVQNHAPJSA-N	378.519	2.292	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1	103961895	IKQABJIFVZRXKK-SELCWUDQSA-N	383.400	2.469	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3cc([N+](=O)[O-])ccc3O)C(=O)NC2=S)cc1	408752669	JDHJDHAKDDZSEY-JFPGXGMNSA-N	398.400	2.375	30	40	GEEB	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	620316967	NJIOEKHTDGRYCM-CALCHBBNSA-N	376.478	2.031	30	40	GEEB	
Nc1nnnn1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	1194846	NMGPPLHHLJLCOR-UUASQNMZSA-N	378.146	2.068	30	40	GEEB	
Cc1ccc(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	4032268	NFRDMYBRFXETEX-WSDLNYQXSA-N	388.431	2.226	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O	15008863	YXDNRJLLACJARN-UXBLZVDNSA-N	395.209	2.114	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	97968452	LJWGUIXGRDYBRM-WMEZAZGNSA-N	395.550	2.400	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1	225924505	RTRVQLFWQPVOJJ-GJZGRUSLSA-N	390.557	2.268	30	40	GEEB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1	6237072	HWVQTNOOMLWMAS-UHFFFAOYSA-N	383.473	2.322	30	40	GEEB	
N#Cc1ccccc1/C=C/C(=O)N1CCN(C[C@H](O)COc2ccccc2)CC1	35183281	UPIUYSPKQSDFFS-ZJVMWOEPSA-N	391.471	2.156	30	40	GEEB	
C[C@H]1CN(c2nc(O)c3c(n2)CN(Cc2cccc(C#N)c2)CC3)C[C@H](C)O1	36058404	ZFOGUCOPHBDJAC-GJZGRUSLSA-N	379.464	2.226	30	40	GEEB	
N#CCCn1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c2ccccc21	57942160	MLZVBAUUIWMMMU-UHFFFAOYSA-N	375.344	2.379	30	40	GEEB	
C[C@H](Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)C(=O)O	409404978	FNFZKQZHPOOCGB-WQFFQYHTSA-N	388.807	2.333	30	40	GEEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	5249799	UXKBZXPAQVNTLF-RJUWSTHFSA-N	378.397	2.327	30	40	GEEB	
N#CC1(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)CCCC1	7252184	OFXZLVJZJXJVDN-IBGZPJMESA-N	396.491	2.219	30	40	GEEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C	7361885	YBCKKDWFJOIECC-UHFFFAOYSA-N	390.461	2.485	30	40	GEEB	
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(/C(S)=N\C2CC2)CC1	8694106	NCRJHOZJLKOXAK-UHFFFAOYSA-N	393.456	2.460	30	40	GEEB	
Cc1ccc(C(=O)CCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)s1	84205065	ANYPMIFOBNGPDO-CYBMUJFWSA-N	383.477	2.418	30	40	GEEB	
C=C(C)CN(CC)C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2	102788168	AIDFTNFNNFLCOL-FBIZOPLVSA-N	376.497	2.429	30	40	GEEB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	226085755	TZGFWKDJCUZGPK-UHFFFAOYSA-N	387.461	2.458	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](/C=N/Cc3ccccc3OC)C2=O)c1	408538155	YWRWPVQYOOXPFE-SVZNOHIVSA-N	381.388	2.174	30	40	GEEB	
N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@H]3CCC4(CCCC4)O3)C2=O)cc1	594242517	RANIONLAVQFMJU-MOPGFXCFSA-N	396.491	2.450	30	40	GEEB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	7166401	NHZQGRICRQIJGC-NRFANRHFSA-N	376.416	2.440	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3OC)no2)c1=O	38652781	GOMKDFXXDKRAKS-UHFFFAOYSA-N	390.399	2.456	30	40	GEEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)C1=O	408918328	JGLFETFBQCYTDK-XNTDXEJSSA-N	375.402	2.307	30	40	GEEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC	5369945	DDDMKQGWCBEXFO-BVTOWSSGSA-N	388.898	2.360	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	5377405	DLNYDZSUVYCYMQ-MDXPNVGLSA-N	398.506	2.105	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)s1	16685358	QYEOFBINRMAKLA-QLJPJBMISA-N	395.510	2.255	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N2CCC(NC(=O)CCc3ccccc3)CC2)c1	32439370	MCBRNQLLIRGUGD-UHFFFAOYSA-N	397.500	2.460	30	40	GEEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCCNC2=O)nnc1-c1ccccc1	40122872	CTHBTEZIUPMWQO-OAHLLOKOSA-N	385.493	2.008	30	40	GEEB	
N=C(/N=C(\O)OCC1c2ccccc2-c2ccccc21)NCCC[C@@H](N)C(=O)O	55129645	NYWSVZSNETUWFO-GOSISDBHSA-N	396.447	2.446	30	40	GEEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3ccsc3C2)cc1	89781049	FMXDVRHVXVNSSZ-UHFFFAOYSA-N	375.475	2.139	30	40	GEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	16741107	PZKJVQWMIJXSJO-FPYSRQLISA-N	376.862	2.491	30	40	GEEB	
COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1	102683477	DTBZKPPLQHXOLR-JYJNAYRXSA-N	381.480	2.482	30	40	GEEB	
N#Cc1nccnc1N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	95468668	NNOLGBTVKKAIHV-INIZCTEOSA-N	383.253	2.498	30	40	GEEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1	2459055	YFZMPCHHKOSXMU-QGZVFWFLSA-N	381.384	2.044	30	40	GEEB	
COC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	4738560	SYQCKCUEOJAKKX-LKKXKRCMSA-N	383.335	2.214	30	40	GEEB	
C=C1[C@H](O)[C@@H]2O[C@]2(C[C@@H]2C(C)=CC[C@@H]3[C@](C)(C(=O)O)CCC[C@]23C)[C@H](O)[C@@H]1O	35456061	DXQHDILKRYSUPK-ZYOVSCFTSA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
O=C1C(=O)N(CCOCCO)[C@H](c2cccs2)/C1=C(\O)c1cccs1	102884952	FDKIOXWVTHUTBW-SXWSKBOKSA-N	379.459	2.240	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N/Cc3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	4700831	AJYGNBPWKKJFBZ-BTZNOAQDSA-N	395.440	2.328	30	40	GEEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCC	4813722	ITVRTFNVIQKVEV-XNTDXEJSSA-N	388.420	2.278	30	40	GEEB	
C/N=C1/S[C@H](CC(=O)OC)C(=O)N1CCc1c[nH]c2ccc(OC)cc12	5274661	NQNSRMNDHFHWOR-AMGRQBIBSA-N	375.450	2.212	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	18219692	VKMQGLGPNZQBQS-AWEZNQCLSA-N	375.359	2.378	30	40	GEEB	
N#Cc1ccc(C(=O)c2ccc(S[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	3780180	IMAFEPKOGMHYNH-LULLPPNCSA-N	387.482	2.037	30	40	GEEB	in-man
COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3)nc2O)cc1OC	8691585	NHXRORRZKIRUAQ-RGVLZGJSSA-N	381.392	2.337	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	11907268	WZKHNUJEAGAYLU-VWJITQGSSA-N	382.507	2.261	30	40	GEEB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC#N	32192938	PLJJMXSSKZSDLL-GDNBJRDFSA-N	395.346	2.403	30	40	GEEB	
COC[C@@]1(C)CN(C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)CCO1	600811287	VMPQBIBVFNXCMQ-HXUWFJFHSA-N	375.444	2.178	30	40	GEEB	
O=C(C[C@@H]1S/C(=N/N=C2\CSC(=O)N2)NC1=O)Nc1ccc(Cl)cc1	12378592	YIGKJNWYXKCAHC-VIFPVBQESA-N	397.869	2.026	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1	102736384	HPMPUILUOHMEED-GROYHEBESA-N	388.395	2.411	30	40	GEEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc4c(c3)OCO4)[C@@]2(C#N)C(=O)O)cc1	218165278	WKJWCXOPDUGGNZ-YQVWRLOYSA-N	385.397	2.258	30	40	GEEB	
COc1ccc(-c2nn(CCO)c(=O)c(C#N)c2-c2ccc(OC)cc2)cc1	1585089	VRVDUKNMKBPBFO-UHFFFAOYSA-N	377.400	2.458	30	40	GEEB	
Cc1cc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)no1	113561640	NGENINLSYMKBBZ-GFCCVEGCSA-N	394.416	2.005	30	40	GEEB	
COc1cc(C#N)ccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1	7470615	GUAYLLZMZDXILQ-UHFFFAOYSA-N	388.445	2.167	30	40	GEEB	
C=CCc1cccc(/C=N/n2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)c1O	9312860	DZELXBDZCGZXLH-SSDVNMTOSA-N	390.399	2.496	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)NCC2CCN(C3CCSCC3)CC2)cc1	252492090	MCBLXNRBPBMILO-UHFFFAOYSA-N	379.551	2.444	30	40	GEEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	847092	HCFFZMJZKNOZKB-GOSISDBHSA-N	385.420	2.275	30	40	GEEB	
Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N	4876185	JMSLOERJEQLCCM-UHFFFAOYSA-N	395.444	2.139	30	40	GEEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	13552723	BOXVZCRJFHCCIO-FZKCQIBNSA-N	398.463	2.429	30	40	GEEB	
COc1ccc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)cc1OC	20477198	YNZXLVBLRSUQBI-LGMDPLHJSA-N	386.477	2.205	30	40	GEEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccccc1Cl	32910780	HUFCHSLBHYKRSV-XIKOKIGWSA-N	379.844	2.056	30	40	GEEB	
N#Cc1c(F)cccc1N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1	32923238	DWMOWPCWJHQURL-UHFFFAOYSA-N	382.226	2.341	30	40	GEEB	
CC(C)(C)Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)nc1C#N	72401868	PSYSKIFEPBKDJV-UHFFFAOYSA-N	380.426	2.038	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1	102746576	XCUKWZZEZOULRS-SELCWUDQSA-N	399.422	2.213	30	40	GEEB	
C=CCSc1nnc(-c2cn(C)nn2)n1-c1ccc(C(=O)NCC2CC2)cc1	1775968206	MZYJVOCAXLTBBE-UHFFFAOYSA-N	395.492	2.481	30	40	GEEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2	4248276	RPWBIMBMVBONGX-OAHLLOKOSA-N	381.432	2.463	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(C)c(C)n23)n(C)c1=O	4912331	LLTMRSZQIXOPLE-UHFFFAOYSA-N	393.447	2.258	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1	14246871	PUKVHGUKRHFBJU-AWEZNQCLSA-N	390.447	2.254	30	40	GEEB	
COc1ccc(N2CCN(C3=NC(=O)[C@H](C#N)C4(CCC(C)CC4)N3)CC2)cc1	20636690	MOBCRDUTRNXELW-UEUGHCDMSA-N	395.507	2.392	30	40	GEEB	
C=C(C)CN(CC)S(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2	32825608	VDKAQRBFPLIZPQ-UHFFFAOYSA-N	389.271	2.367	30	40	GEEB	
Cc1ccn2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)nc2c1	36440986	KVZARVWQDSMXQH-UHFFFAOYSA-N	397.460	2.366	30	40	GEEB	
C#Cc1cccc(NC(=O)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1	70024351	WECLUIISOGMLQI-UHFFFAOYSA-N	389.399	2.351	30	40	GEEB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)C1=O	95948776	LYRZSRHICDRKNT-CVNMFNKSSA-N	398.507	2.418	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC([C@@H]3CCCO3)CC2)c1	97104275	XXOHRTUCASXMNF-SFHVURJKSA-N	378.494	2.182	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N\Cc3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	16292795	AJYGNBPWKKJFBZ-NBZOHKLQSA-N	395.440	2.328	30	40	GEEB	
CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCCC2)CC1	59489987	NQLJRRYTUWXTSD-UHFFFAOYSA-N	395.485	2.263	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CC1	101313872	SOSRZSUIANZWSB-WBWGMUNBSA-N	388.873	2.491	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101318016	LIYAUHWLYPEMEU-KTHXIROKSA-N	396.490	2.063	30	40	GEEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(Cc3cccs3)c2C)c1=O	10851729	WKOFUWIPJLSUAY-UHFFFAOYSA-N	396.472	2.313	30	40	GEEB	
CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421106	RFBGNBPGHUQUJY-CYBMUJFWSA-N	390.465	2.445	30	40	GEEB	
CC(C)(C)C(=O)CN1C[C@@H]2CN(CCCNc3ccc(C#N)cc3)C[C@H](C1)O2	13919801	KZOCHEDMAHPYCK-BGYRXZFFSA-N	384.524	2.360	30	40	GEEB	
CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)NC2(C#N)CCCCC2)CC1	21511514	SLHPIQLAPRZHKQ-UHFFFAOYSA-N	377.485	2.157	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	22007371	QSVBUQTYFQFEHC-IDIDPBNYSA-N	396.430	2.367	30	40	GEEB	world
CC(C)(C)c1ccc([C@H](C#N)NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1	66396437	HTTCWJMTNSAVIT-HRAATJIYSA-N	382.464	2.385	30	40	GEEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	218152683	CONRJKJBMFCFFL-WSTZPKSXSA-N	399.424	2.428	30	40	GEEB	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@H](OC(=O)/C(C)=C\C)C[C@@]2(C)OC1=CC2=O	252507131	ZDJAPMXSTBJTHU-AIQGCOOESA-N	390.432	2.261	30	40	GEEB	biogenic,in-vitro
S=C(N/N=C/c1ccc2c(c1)OCCO2)N/N=C/c1ccc2c(c1)OCCO2	6889267	PCSXWLQNVIVWSN-HGEIODPWSA-N	398.444	2.061	30	40	GEEB	
C=CCn1c(=S)[nH]c(O)c([C@@H]2NCCc3cc(OC)c(OC)cc32)c1=O	17057463	LMQKULJLEVBBRK-OAHLLOKOSA-N	375.450	2.050	30	40	GEEB	biogenic
CC(=O)c1sc(N/N=C(\C)CN2C(=O)c3ccccc3S2(=O)=O)nc1C	25573796	BHLUQJQUWJHWEU-GIJQJNRQSA-N	392.462	2.287	30	40	GEEB	
N#Cc1cccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCC(O)CC2)c1	57710685	HXIXRWUAOSPBSA-HXUWFJFHSA-N	392.438	2.278	30	40	GEEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O	409124415	HMTPCRLDAITDQP-MDWZMJQESA-N	394.811	2.369	30	40	GEEB	
O=C1C(NS(=O)(=O)c2cccs2)=C([n+]2ccccc2)C(=O)c2ccccc21	2206596	CMBUXPJABLCYJT-UHFFFAOYSA-O	397.457	2.262	30	40	GEEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	4248257	OTTIOJAXUOPSCM-OAHLLOKOSA-N	381.432	2.283	30	40	GEEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\CC(C)C)NC1=O	7883484	YBGNGGKHIJQYCM-CYBMUJFWSA-N	380.426	2.176	30	40	GEEB	
C=CCN(c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1)S(C)(=O)=O	9227437	HJPGORIEVOKUMP-UHFFFAOYSA-N	385.445	2.238	30	40	GEEB	
C=C(Br)CNC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O	58407490	BPOWLFVNMWKOGE-HWPZZCPQSA-N	386.290	2.148	30	40	GEEB	
CC(C)Cn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	96306664	JYCDPGMIFGZRIW-AWQFTUOYSA-N	388.859	2.189	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(=O)OC)cc2)NC(=O)N1	96551379	QDEHTOIIHHYFKT-INIZCTEOSA-N	394.383	2.137	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	6786596	BHCAPLFMDOOOPS-QGZVFWFLSA-N	398.371	2.174	30	40	GEEB	
COCCOC(=O)C1=C(C)N([C@@H](C)COC)C(=O)N[C@@H]1c1ccc(C#N)cc1	8131788	ISJCCXCIIHJRMV-SCLBCKFNSA-N	387.436	2.123	30	40	GEEB	
C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)Cc2ccco2)C1=O	31768000	WWAFLMPIJPRISD-HXUWFJFHSA-N	398.394	2.128	30	40	GEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C	101316687	TVTJNPYFKBLZBA-WPIBOPBSSA-N	382.507	2.058	30	40	GEEB	
N#Cc1cccc(C(=O)NCCc2nc3c(c(C(F)(F)F)n2)COCC3)c1	225581077	DIHTZQFDPGCNFE-UHFFFAOYSA-N	376.338	2.412	30	40	GEEB	
C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	250396365	WCIYMPLOZOLXIT-HLXCQNDNSA-N	376.412	2.094	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1	408536547	RWVBDXVQMQXHDU-MRXNPFEDSA-N	395.371	2.083	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(c5ccc(C#N)cn5)C[C@@H]4C3)ncn2)n1	585614042	DKRNELRUXLDLAF-QZTJIDSGSA-N	386.463	2.118	30	40	GEEB	
C=CCn1c(SC(C(=O)OCC)C(=O)OCC)nc2ccccc2c1=O	2064543	XBHQSFMPNVMRBE-UHFFFAOYSA-N	376.434	2.169	30	40	GEEB	
C=CCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1	2401474	KQAKDTBRXOPAPB-OXBCTQFSSA-N	393.442	2.381	30	40	GEEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O	12936194	IEMLXOYTMZVVAJ-LAUBAEHRSA-N	397.406	2.294	30	40	GEEB	
O=C(ONc1nc2nonc2nc1NOC(=O)c1ccccc1)c1ccccc1	17293313	PLKXSOUCOFLNSI-UHFFFAOYSA-N	392.331	2.381	30	40	GEEB	
Cc1ccc([C@@H](CN2CCOCC2)NC(=O)COc2ccc(C#N)cc2)cc1	24193296	FPVCLLPLXOPXKK-OAQYLSRUSA-N	379.460	2.435	30	40	GEEB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(C#N)cc2)C1=O	409242854	WGAIBCZQQGIOJR-MHWRWJLKSA-N	376.372	2.098	30	40	GEEB	
CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1	575422586	NKWPBGAFKBPCEO-MRXNPFEDSA-N	380.491	2.413	30	40	GEEB	
CCN1CCN(CC#CCOC2CCN(c3ncccc3Cl)CC2)CC1	1889098151	DWWJJHIBWXWBFX-UHFFFAOYSA-N	376.932	2.361	30	40	GEEB	
Cc1c(CCO)sc[n+]1CC(=O)c1ccc(I)cc1	1667432	VGEFLUONNBVMRN-UHFFFAOYSA-N	388.250	2.366	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O	5155996	IGNWAGNLNZZCPE-UHFFFAOYSA-N	395.463	2.413	30	40	GEEB	
Cc1nc2sc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)c(C)c2c(=O)[nH]1	7718003	QMMYLSKQJPAZML-UHFFFAOYSA-N	382.401	2.269	30	40	GEEB	
CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O	7783763	LMTOJLHOCGZZTA-UHFFFAOYSA-N	397.479	2.483	30	40	GEEB	
O=C(O)[C@H](CS)n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O	40396622	DQPWXVYWXSSJHV-HNNXBMFYSA-N	384.392	2.406	30	40	GEEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccccc1Br	90610514	FQOFRGASRNTKKE-UHFFFAOYSA-N	387.233	2.360	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COC)S[C@@H]2CS(=O)(=O)C[C@H]21	101317155	RNQUVRDZQZXEGI-RHDHSSKXSA-N	396.534	2.059	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1	225924605	QRJJJAWKHUZBQG-UHFFFAOYSA-N	376.530	2.166	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@@H]2OCCc3ccccc32)CC1	253394242	AMVOJPQMRHUCJK-GPMSIDNRSA-N	378.432	2.468	30	40	GEEB	
N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCN(Cc2ccccc2)CC1	256045840	BGDAOXHZHYIVGA-UHFFFAOYSA-N	389.419	2.369	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	408537519	VVWLPSXYSHSCSW-OAHLLOKOSA-N	379.372	2.383	30	40	GEEB	
C=CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3	1792979	LHMLYWAZVDYRGK-UHFFFAOYSA-N	393.534	2.378	30	40	GEEB	
O=S(=O)(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)cc1	3145466	PUODPXNEIUFTQS-LZYBPNLTSA-N	383.223	2.490	30	40	GEEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCCC1=O	3534502	BKULIJOSSAAKCK-UHFFFAOYSA-N	390.440	2.423	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2C1=O	5887787	NXFSEUYZRAZTLP-HNNXBMFYSA-N	389.386	2.388	30	40	GEEB	
C[C@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1	8760412	LITABVCJJBYHQX-MAUKXSAKSA-N	391.427	2.477	30	40	GEEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	26539008	OEVOISYSMAWWDS-INIZCTEOSA-N	393.443	2.399	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3n[nH]c(-c4ccccc4)n3)C2)cn1	95993079	ZIRZRJPEUMDGOH-OAHLLOKOSA-N	394.460	2.307	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101300122	PGUYIOUTQNSYBR-YUNHNCGZSA-N	395.550	2.400	30	40	GEEB	
CC(=O)Nc1ccc(/C=N/NC(=S)N/N=C/c2ccc(NC(C)=O)cc2)cc1	1682544	KFVZINZMHLDROV-HGEIODPWSA-N	396.476	2.436	30	40	GEEB	
CCN1C(=O)/C(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21	3343671	WKAXXDAOYCTLAN-XUTLUUPISA-N	399.472	2.195	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc(F)c1	4653747	FXIWRQHUKKPZMH-OOSNJVJTSA-N	390.407	2.324	30	40	GEEB	
CCCC[N+](CC#CC(C)(C)OCCO)(CCCC)CCCS(=O)(=O)O	5298624	YNZSOUWEMVOWPL-UHFFFAOYSA-O	392.582	2.472	30	40	GEEB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(C#N)c2)c1	5958397	TWLVPHYRYBKTRP-UHFFFAOYSA-N	392.820	2.411	30	40	GEEB	
N#Cc1ccsc1NC(=O)COC(=O)[C@H]1CCCN1C(=O)c1cccs1	8391704	CJBPLYHHUYPQKR-GFCCVEGCSA-N	389.458	2.468	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(C)cc1	169708898	OCPOZZKOKGATOY-YXTQBTIXSA-N	386.444	2.493	30	40	GEEB	
COc1ccc(CNC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1OC	225488934	UOBJJUBBKFKBNH-HNNXBMFYSA-N	397.435	2.118	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc([N+](=O)[O-])c1O	409179394	MJRPYGFJACWWHU-LVQCIOKUSA-N	385.376	2.230	30	40	GEEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(F)cc2)c1	4880019	ZHAPYLISBHHMDY-WOJGMQOQSA-N	380.470	2.397	30	40	GEEB	
C=CCn1c(SCC(=O)N2CCNC2=O)nc2scc(C3CC3)c2c1=O	7781675	MLIVAGWMAWELKB-UHFFFAOYSA-N	390.490	2.165	30	40	GEEB	
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](Sc3ccccc3)[C@H]2O)c1	12483404	IXTVVUVIWRHRIF-UJWQCDCRSA-N	397.456	2.325	30	40	GEEB	biogenic,in-vitro
C=CCN1C(=O)c2ccc(C(=O)NC[C@@H]3COc4ccccc4C3)cc2C1=O	32744645	MBSCVYNLGBZMFT-CQSZACIVSA-N	376.412	2.450	30	40	GEEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3Cl)CN2)cc1	40387130	FJGXUUCWSVGIIX-UHFFFAOYSA-N	394.884	2.003	30	40	GEEB	
COC[C@@H](C)N1CCN([C@@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1	72308094	GQAFRJMSSXLLIF-SJORKVTESA-N	376.476	2.113	30	40	GEEB	
COc1ccc(S(=O)(=O)C2CN(C(=O)CCc3ccc(C#N)cc3)C2)cc1	96377974	TVLOZQSHDAEKCA-UHFFFAOYSA-N	384.457	2.184	30	40	GEEB	
CO[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	118922941	KOXOWQKPGDYXNG-FAJMYIPBSA-N	376.493	2.436	30	40	GEEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12	4386549	XBHPYPYOJZONSA-UHFFFAOYSA-N	381.411	2.140	30	40	GEEB	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CC(=O)N1CCS/C1=N\Cc1ccccc1	12538653	MKMPPAPSSLXVKY-ICZFLMCXSA-N	383.473	2.069	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	18219691	VKMQGLGPNZQBQS-CQSZACIVSA-N	375.359	2.378	30	40	GEEB	
N#C[C@H](C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1	102389338	ZCRJSIRNKPEEKH-QMTHXVAHSA-N	397.378	2.496	30	40	GEEB	
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	3609716	JVERETZUCMLUOW-UHFFFAOYSA-N	389.864	2.358	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5321414	PGUYIOUTQNSYBR-RJSQWWEESA-N	395.550	2.400	30	40	GEEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N=C1\NC(=O)[C@@H](CC(=O)O)S1	6167182	MYLPBEZLXUHECQ-VGTRTNLYSA-N	391.840	2.230	30	40	GEEB	
COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	13809941	IARLRNWNOALTBP-XHSDSOJGSA-N	397.479	2.003	30	40	GEEB	
Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)[nH]c(=O)c32)cc1	20673823	DSBIJNKVQNXDKH-KRWDZBQOSA-N	392.459	2.479	30	40	GEEB	
CCN1CCOC1=C1C(=O)CC(c2cc(OC)c(OC)c(OC)c2)CC1=O	20800900	AIDCQMUCQNDWQW-UHFFFAOYSA-N	375.421	2.292	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	28383270	PFAGPIFFRLDBRN-AFKBWYBQSA-N	378.440	2.419	30	40	GEEB	in-vitro
CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	32760374	GXOFUQUKDLMDOU-LBPRGKRZSA-N	386.857	2.187	30	40	GEEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1	35655263	QXZLKPTZONXNIO-UHFFFAOYSA-N	388.493	2.014	30	40	GEEB	
C[C@H]1C[C@@]2(O)[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)CO	118926421	JXAZHECZQDQNMT-XJUPYKTLSA-N	394.483	2.120	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(C)cn23)n(C)c1=O	4912285	HREIAQFCLWWQHP-UHFFFAOYSA-N	393.447	2.340	30	40	GEEB	
CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1cc(F)ccc1OC	226069702	LLWOCXALXAQZTH-UHFFFAOYSA-N	391.424	2.355	30	40	GEEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)c1C#N	409411103	CCRUYLSMSUTGGD-UHFFFAOYSA-N	390.783	2.375	30	40	GEEB	
C=CCNC(=O)NC(=O)CSc1nnc(Nc2cccc(OC)c2)s1	3559377	YJTSSOFLMPFTTQ-UHFFFAOYSA-N	379.467	2.394	30	40	GEEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCN1CCOCC1	9530427	FIGFXEYAWJKVRV-UHFFFAOYSA-N	384.505	2.044	30	40	GEEB	
COc1ccccc1Nc1nc2nonc2nc1N/N=C(\C)c1nonc1C	12372692	FKKFAHYFUJCHLN-DNTJNYDQSA-N	381.356	2.293	30	40	GEEB	
C=CCn1cc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)c(C)n1	19552292	FHPZVHJWNJGLOR-ZDUSSCGKSA-N	381.527	2.012	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1Cc2ccccc2O1	35286933	FPXHPODNIKOREK-QGZVFWFLSA-N	385.445	2.099	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)CCn1ncc(=O)c2ccccc21	52938497	KUROGLCDRMCAHC-UHFFFAOYSA-N	376.416	2.341	30	40	GEEB	
CCS[C@@H]1C(C(=O)c2ccc(OC)cc2OC)=C(CC(=O)O)C(=O)N1C	62716277	UZSJVWGBKZIOOF-GOSISDBHSA-N	379.434	2.209	30	40	GEEB	
CC(C)(C)c1ccc([C@H](C#N)NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1	66396436	HTTCWJMTNSAVIT-KKSFZXQISA-N	382.464	2.385	30	40	GEEB	
COc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1C	90730982	NWFZVBNKXGAYFQ-UHFFFAOYSA-N	389.429	2.093	30	40	GEEB	
CC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1	381938149	VQHOBXPKKVUIAK-OAHLLOKOSA-N	389.305	2.484	30	40	GEEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)O	408925973	VIXTUUJHCAIVMW-CAOOACKPSA-N	390.308	2.421	30	40	GEEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@@H](O)COc1ccc(C#N)cc1)C2=O	13112583	ZKARIUKMRYBMDJ-NVAPDCRFSA-N	385.464	2.435	30	40	GEEB	
CN1C(=O)C(=Cc2cc(Cl)c(OCC#N)c(Cl)c2)C(=O)N(C)C1=S	59139468	LPJXFCQGBDCVGT-UHFFFAOYSA-N	384.244	2.494	30	40	GEEB	
CCOc1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309075	XJLJRIGWXACAPA-UICBKRPASA-N	380.491	2.097	30	40	GEEB	
N#Cc1cccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1	3416831	AJNQSILHQBXVCQ-SFHVURJKSA-N	387.399	2.141	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	5342237	SFOLKTHNRCWAAE-NMEHWMENSA-N	394.396	2.207	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	20445309	FMJRVLCLDQSRMQ-HJUNTIBCSA-N	382.507	2.343	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	32507235	VPDBSJZNYVSNAX-NHYXNVPJSA-N	382.507	2.487	30	40	GEEB	
C#CCN(Cc1cccc(C)n1)C(=O)CN1C(=O)NC2(CCC(CC)CC2)C1=O	72303817	RIWMLEDLVGLKHY-UHFFFAOYSA-N	396.491	2.243	30	40	GEEB	
COc1cc(N2CCN([C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)CC2)cc(OC)c1OC	100964787	FZLMMWWFYISYBV-CKRJXCAQSA-N	375.469	2.463	30	40	GEEB	
CCOC(=O)C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2	17064285	CNPNVSDSDCJEOU-OTCAOZHYSA-N	376.473	2.009	30	40	GEEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\Cc3ccco3)NC2=O)c(OC)c1	21224346	YFFXTKJPOAQDHT-OAHLLOKOSA-N	389.433	2.413	30	40	GEEB	
N#Cc1cnn(-c2ccc(C(=O)Nc3ccn(Cc4ccncc4)n3)cc2)c1N	66241423	BJDOORMEOMEKCT-UHFFFAOYSA-N	384.403	2.218	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3ccc(-c4cccnc4)nn3)CC1)CCOC2	1775974529	IUEVYWKPTBFJKQ-UHFFFAOYSA-N	399.458	2.205	30	40	GEEB	
C(=N/N1CCN(/N=C/c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2	1700710	ZYHHWOPKGNFKBJ-XHQRYOPUSA-N	380.404	2.130	30	40	GEEB	
O=c1c2[nH]c3ccc(Cl)cc3c2ncn1/N=C/c1ccc(S(=O)(=O)O)o1	1818507	NPIUKOGEFWLCHZ-NGYBGAFCSA-N	392.780	2.253	30	40	GEEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(N)[nH]2)n(Cc2ccccc2)c1C	8538389	AOFWOLUNCODDDI-UHFFFAOYSA-N	381.465	2.456	30	40	GEEB	
COc1ccccc1C(=O)N/C(C)=C1/C(=O)c2ccccc2S(=O)(=O)N1C	9341041	WOYPROUMUVOWLO-ATVHPVEESA-N	386.429	2.174	30	40	GEEB	
COC(=O)C1=C(C)C=C(N2CCOCC2)[C@H](C(=O)OC)[C@@H]1c1ccc(C#N)cc1	12402737	JHENVWNARQZEPC-UXHICEINSA-N	396.443	2.150	30	40	GEEB	
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1	16623774	ASGVWROEGPGNIN-FQEVSTJZSA-N	382.464	2.447	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(F)ccc2OC)cc1	32868711	LBNAFISMAICZPU-UHFFFAOYSA-N	377.393	2.103	30	40	GEEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303407	ZDHIHKFNCVSDMM-INGRWJPNSA-N	383.882	2.164	30	40	GEEB	
C[C@@H]1C[C@@]2(O)[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)CO	118926426	JXAZHECZQDQNMT-SHQQORIMSA-N	394.483	2.120	30	40	GEEB	
CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1	575422579	NKWPBGAFKBPCEO-INIZCTEOSA-N	380.491	2.413	30	40	GEEB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1	32754725	BSRPLPJAPWKFDX-INIZCTEOSA-N	385.468	2.001	30	40	GEEB	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC(C)C)c(Cl)c2)C1=O	58195185	JJTTVZTYZSDINT-UHFFFAOYSA-N	379.800	2.043	30	40	GEEB	
C=C(Br)CNC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O	58407492	BPOWLFVNMWKOGE-QLJPJBMISA-N	386.290	2.148	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1	102496981	UCAMDAYZCIWZDY-GHNGSUTGSA-N	382.416	2.467	30	40	GEEB	
COc1ccc2cc(C(=O)NCC3CCN(c4nccnc4C#N)CC3)[nH]c2c1	206604217	VLKYLVXBEOECDN-UHFFFAOYSA-N	390.447	2.485	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1	225490600	DYFJZQFIPXZFTG-OAHLLOKOSA-N	395.444	2.129	30	40	GEEB	
C[C@]1(C(N)=O)CCN(c2nnc(-c3ccc(C#N)cc3)n2Cc2ccco2)C1	585080756	WJDYQAJAPMZBHU-FQEVSTJZSA-N	376.420	2.160	30	40	GEEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)c4ccc(Cn5ccnc5)cc4)C[C@@H]3C2)nc1	1889225595	DMRJPZOASKJCKU-SFTDATJTSA-N	398.470	2.406	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3cccc(C(C)=O)c3)C2=O)cc1	4738597	LDMKPKWXAJZDHT-LASGFXPTSA-N	379.372	2.499	30	40	GEEB	
N#Cc1cccc(COC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c1	7565820	BCUTWFKFVPRWRF-UHFFFAOYSA-N	377.400	2.158	30	40	GEEB	
C[C@H]1CCCC[C@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	32863272	XWZADTUUFBNFEQ-DOTOQJQBSA-N	390.509	2.153	30	40	GEEB	
C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@H]2C[C@H]1/C(=C\OC)C(=O)OC	111955928	MUVGVMUWMAGNSY-QINKYPPPSA-N	382.460	2.476	30	40	GEEB	
C/N=C1/S/C(=C\c2cc(I)c(O)cc2O)C(=O)N1C	408854197	ZNEJZKSCBKURDN-GMWDSNHKSA-N	390.202	2.234	30	40	GEEB	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1	4135227	YWIJOSWAUWMZBZ-CIAFOILYSA-N	398.467	2.314	30	40	GEEB	
COc1ccc(NC(=O)Cn2c(-c3cccnc3)ccc(C#N)c2=O)cc1OC	4931817	IIZMLTGFLKBUGE-UHFFFAOYSA-N	390.399	2.438	30	40	GEEB	
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(Br)cc1	19867680	YHLODLJPHXUGPK-UHFFFAOYSA-N	388.250	2.414	30	40	GEEB	
C=CCOC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12	20057938	JCRMABIDOVADEV-UHFFFAOYSA-N	395.463	2.232	30	40	GEEB	
COCc1nn2c(nnc3c(=O)n(CCS)ccc32)c1-c1ccc(F)cc1	40392095	AUABNDYJIQRCGL-UHFFFAOYSA-N	385.424	2.322	30	40	GEEB	
CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	40478540	NATMZFKLFMFCAT-UHFFFAOYSA-N	376.416	2.474	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccs1	102752823	PWMAGVQWZAVTTC-UYTDBDHRSA-N	388.493	2.082	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1	102892634	VDZVFWJJGQCBDF-GHNGSUTGSA-N	399.399	2.427	30	40	GEEB	
Cn1c2ccc(Cl)cc2c2c(C#N)c(C#N)c(=N)n(C(=O)N3CCOCC3)c21	199415298	UKDGGWNJJWQDGI-UHFFFAOYSA-N	394.822	2.310	30	40	GEEB	
COc1ccc(S(=O)(=O)O[C@H](C)C(F)(F)[N+](=O)[O-])cc1Br	2765401	ASLTZGNPHGAPNQ-ZCFIWIBFSA-N	390.158	2.421	30	40	GEEB	
COCCCN1C(=O)C(O)=C(C(=O)C2CC2)[C@@H]1c1ccc(OC)c(OC)c1	16839829	JKPXQTHIKSURHW-KRWDZBQOSA-N	375.421	2.415	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)/C(=C\c2ccccc2)NC1=S	17223123	LAUYHDXDBVCSSV-YYYYSQCPSA-N	376.393	2.430	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	100937600	PZKJVQWMIJXSJO-OXLCNLPBSA-N	376.862	2.491	30	40	GEEB	
COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	102589900	PJYWHNQHJCJITE-SMXHQDLGSA-N	396.534	2.338	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1	408535391	NXDJJXMFMLQSBZ-MRXNPFEDSA-N	379.372	2.383	30	40	GEEB	
C/N=C1\S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N1C	408960458	FYBLTAPEGKVQCZ-ICSPAVNMSA-N	398.488	2.032	30	40	GEEB	
C/N=C1\S[C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)N1/N=C/c1cccn1C	6053084	KTPNQSIHGNLFGZ-JNUGTUIBSA-N	387.440	2.457	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	102736881	VFXOMFBOBFWQEG-GHNGSUTGSA-N	382.464	2.400	30	40	GEEB	
N#Cc1ccc(C2(NC(=O)Cn3nnnc3-c3ccsc3)CCOCC2)cc1	530060602	ZNABUYIBGIMZDS-UHFFFAOYSA-N	394.460	2.095	30	40	GEEB	
COC1=C[C@@H]2C3=C([C@H](NC(C)=O)CCc4cc(OC)c(OC)c(OC)c43)[C@@H]2C1=O	1686794	VKPVZFOUXUQJMW-SNUQEOBHSA-N	399.443	2.276	30	40	GEEB	biogenic,in-vitro
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12	4864497	SKKSGBVPVBWQJJ-UHFFFAOYSA-N	392.327	2.103	30	40	GEEB	
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c(O)n[nH]c2C[C@]1(C)O	4908858	COPILRVWRJGMFN-KNBMTAEXSA-N	388.420	2.004	30	40	GEEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)c3ccc(=O)n(C)c3)CCCCC2)cn1	12144143	QLXYPLXLDURGMN-UHFFFAOYSA-N	392.459	2.223	30	40	GEEB	
N#Cc1ccnc(N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1	12923580	DTGRRXICKHROHE-UHFFFAOYSA-N	392.850	2.479	30	40	GEEB	
O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])cc1	17143126	HVQDQWUZCUOXAF-NFGZENQUSA-N	376.350	2.481	30	40	GEEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccs2)c(S(=O)(=O)N2CCOCC2)c1	20058297	MUKADXIAAHGFLJ-LFIBNONCSA-N	396.450	2.123	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl	26603187	QGGDJSGGTANJEY-AWEZNQCLSA-N	399.278	2.408	30	40	GEEB	
N#Cc1cccc(C(=O)[C@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c1	62676778	FENXKYKJJVFPPW-IBGZPJMESA-N	398.426	2.466	30	40	GEEB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(OC)ccc21	100876989	JWLCJQBSXDKEIJ-VZCXRCSSSA-N	381.413	2.497	30	40	GEEB	
CCN1CCN(CC#CCOC2CCN(c3nc4ccccc4o3)CC2)CC1	1889125005	KBXLFFSBKUEJOZ-UHFFFAOYSA-N	382.508	2.454	30	40	GEEB	
O=[N+]([O-])c1ccccc1/C=N/N1CCN(/N=C/c2ccccc2[N+](=O)[O-])CC1	1700804	CHNMAMGSTBEHGQ-IWGRKNQJSA-N	382.380	2.489	30	40	GEEB	
C=CCNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O	6534955	REPZYBLXKUOQAK-UHFFFAOYSA-N	382.445	2.445	30	40	GEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1	40080482	XAAHJFNWABRXBZ-UHFFFAOYSA-N	383.320	2.270	30	40	GEEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(F)ccc21	100875396	SZRCAPXNNPXPLZ-XDOYNYLZSA-N	393.399	2.199	30	40	GEEB	
CCOC(=O)C(=O)/C(=C\NC(=S)Nc1ccccc1Cl)C(=O)OCC	102960948	KIDYVZZDMBNCCX-MDZDMXLPSA-N	384.841	2.206	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1F	2118679	DKELDRQVPOFOQT-HNNXBMFYSA-N	379.359	2.446	30	40	GEEB	
Cc1cc(O)c2c3c1C(=O)C=C1C(C)(C)C(=O)c4c(O)cc(O)c(c4[C@@]13O)C2=O	3643921	FRXZTKQCZPGFDX-JOCHJYFZSA-N	392.363	2.237	30	40	GEEB	biogenic,in-vitro
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1	9306276	ZDZZGYWKQPWEDD-LSHDLFTRSA-N	394.435	2.247	30	40	GEEB	
C/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@@H](OC(=O)c3c(C)cc(O)cc3O)[C@@H]2CO1	14723274	HNVJWWBKFFDQAA-DAYKGMGPSA-N	386.400	2.298	30	40	GEEB	biogenic,in-vitro
C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	33830336	MUVGVMUWMAGNSY-OBADGVGUSA-N	382.460	2.476	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCCC3)CC2)cc1	58419412	NHKSDQKYEZEGEV-UHFFFAOYSA-N	375.494	2.362	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@H]2OCCc3ccccc32)CC1	253394237	AMVOJPQMRHUCJK-BXWFABGCSA-N	378.432	2.468	30	40	GEEB	
NC(=O)COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409364187	VTQLYMAISCTXOU-UHFFFAOYSA-N	388.383	2.002	30	40	GEEB	
CCOC(=O)NC1=C(C(=O)OCC)C(=O)[C@]2(CC(C)=C(C)C[S@@]2=O)S1	5759965	WUFYYNPENPFWFP-PUAOIOHZSA-N	387.479	2.008	30	40	GEEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(Cn2nnc3ccccc32)c1	8209244	HCTNGYNMNRGHMB-CIAFOILYSA-N	380.477	2.472	30	40	GEEB	
C=CCN(c1ccc(C(=O)NCCCN2CCCCC2)cc1)S(C)(=O)=O	10278864	ZZUMNHGZGUOYNA-UHFFFAOYSA-N	379.526	2.244	30	40	GEEB	
CN1C(=O)c2ccc(C(=O)NCCSCc3ccccc3C#N)cc2C1=O	12765434	RVYDGGNCMHJICN-UHFFFAOYSA-N	379.441	2.447	30	40	GEEB	
Cc1ccc(CNC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)cc1F	23617495	WWLJGZNIRORZPA-UHFFFAOYSA-N	375.425	2.088	30	40	GEEB	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3[C@H]1Nc1ccccc12	238744777	SPWSUFUPTSJWNG-TUPJAARHSA-N	389.459	2.383	30	40	GEEB	endogenous,in-man
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O	5290189	OPIJTTJYUJBJJW-HGQUKEQDSA-N	389.477	2.476	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCO)cc1	102857721	FUBGZNUNPXYRML-HVESIFNPSA-N	398.371	2.017	30	40	GEEB	
CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1OCc1ccccc1F	409337825	WUUSTWGMICQHDG-SSDVNMTOSA-N	384.415	2.863	30	40	GEEB	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)NC[C@@H]2CCc3nccn3C2)n1	548067555	UNIIZEOOYXHXSN-ZDUSSCGKSA-N	395.854	2.978	30	40	GEEB	
COc1ccc(-c2ncnc(N3CC(N(C)c4nccnc4C#N)C3)c2F)cc1	1775974553	JCXUFFSVWZFBFQ-UHFFFAOYSA-N	391.410	2.278	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313567	RSVQPNVZNKTLFV-WPIBOPBSSA-N	382.507	2.343	30	40	GEEB	
O=C(COc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1)N1CCOCC1	59520283	XVLKBEOYJNIBLU-NDENLUEZSA-N	385.376	2.289	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccco2)[C@@H](c2ccc(Cl)cc2)n2nnnc2N1	10232460	WJYNDKVRBOUHEN-CQSZACIVSA-N	385.767	2.244	30	40	GEEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccccc2)CC1	12982933	GSXZPXGVXFVJPL-FQEVSTJZSA-N	394.450	2.355	30	40	GEEB	
N#C[C@H](C1=NS(=O)(=O)c2ccccc21)c1nc2cc(Cl)ccc2c(=O)[nH]1	6383097	PZQUFKGEBWCLBY-GFCCVEGCSA-N	384.804	2.375	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	32504833	QDGLJEMLFNAXMD-AMVIDYIJSA-N	382.507	2.343	30	40	GEEB	
CC1(C)CCN(C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC[S@@]1=O	563124039	JYHYCODLNWQYFR-HHHXNRCGSA-N	389.456	2.648	30	40	GEEB	
C=CCN(Cc1ccc(C(=O)O)cc1Br)[C@H]1CCS(=O)(=O)C1	565106576	XTSVMQSLXUWHNC-ZDUSSCGKSA-N	388.283	2.322	30	40	GEEB	
O=[N+]([O-])c1cc(/C=N/NC(=S)NCc2ccccc2)ccc1N1CCOCC1	6392825	COFKOEQRYQCFGF-KGENOOAVSA-N	399.476	2.430	30	40	GEEB	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C	8704289	YVXUYWAJGVYFHK-ZDUSSCGKSA-N	396.426	2.027	30	40	GEEB	
C[C@H](O/N=C\c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	19901035	GEWHHMKHFXVGSP-HSMAQGNYSA-N	397.431	2.242	30	40	GEEB	
COc1ccc(N2CCN(C3=NC(=O)[C@@H](C#N)C4(CCC(C)CC4)N3)CC2)cc1	20636687	MOBCRDUTRNXELW-COFLGROHSA-N	395.507	2.392	30	40	GEEB	
COc1ccc([C@H](C/C(O)=N/S(=O)(=O)c2cccnc2)NC(C)=O)cc1	40129898	LNXNYYHBRGWTFH-INIZCTEOSA-N	377.422	2.003	30	40	GEEB	
C=C1C(=O)[C@@]23O[C@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]3O	103870910	ZQKZJBMQBWMNHT-MMGHLIJWSA-N	390.476	2.367	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(C)(=O)=O)c1	222411999	ORDKKSNJBUCHMK-UHFFFAOYSA-N	387.461	2.251	30	40	GEEB	
N#Cc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	11003680	VMZWENIGTLMFTF-UHFFFAOYSA-N	387.436	2.234	30	40	GEEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)c3ccccc3S2(=O)=O)c1C#N	12893300	FPBDQQQLCGTPCP-UHFFFAOYSA-N	378.413	2.397	30	40	GEEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O	12936188	IEMLXOYTMZVVAJ-UWJYYQICSA-N	397.406	2.294	30	40	GEEB	
CC(=O)N1CCN(C/C(O)=N/c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1	14787139	WUFMEYZOBSOFOA-UHFFFAOYSA-N	389.437	2.470	30	40	GEEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2csc3nc(=O)c(C)nn23)n1	20714356	COIZXGYFSSMNSS-UHFFFAOYSA-N	386.462	2.074	30	40	GEEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)/C=C/c2ccccc2C#N)c1	63448930	DLTDANALNDWIFQ-ZHACJKMWSA-N	399.450	2.445	30	40	GEEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	408529189	CJNGALBWKQHXSO-LBPRGKRZSA-N	385.351	2.444	30	40	GEEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC4(CC3)OCCO4)C(=O)O[C@@H]1C2	4073234	XVDXBMQNQDUWHS-XGFOFXRLSA-N	391.508	2.352	30	40	GEEB	biogenic
N#CC1(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CCCCC1	7018858	KCIKYCXVJNXPPC-NRFANRHFSA-N	380.448	2.113	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	32504831	QDGLJEMLFNAXMD-IPPLIJEXSA-N	382.507	2.343	30	40	GEEB	
COCCCn1c(=O)[nH]c2ccccc2/c1=N\C(=O)Nc1ccccc1C#N	101113681	KLEGDMNNBZCJHO-HKOYGPOVSA-N	377.404	2.371	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1	102744034	MCSIGRWTQPTVAX-SELCWUDQSA-N	382.464	2.020	30	40	GEEB	
C=C1C(=O)[C@@]23O[C@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]3O	103870905	ZQKZJBMQBWMNHT-BQDOVUKHSA-N	390.476	2.367	30	40	GEEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cccnc1	408535677	OKOCDDPHONLKMZ-ZDUSSCGKSA-N	387.193	2.446	30	40	GEEB	
Cn1cc(-c2ccc(CCNC(=O)C(=O)Nc3ccccc3C#N)s2)cn1	1889218353	IRIBFQASEDKEOW-UHFFFAOYSA-N	379.445	2.318	30	40	GEEB	
N#Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2N)sc2c1CCC2	3441604	MLCJSVHZFSYDAO-UHFFFAOYSA-N	397.489	2.207	30	40	GEEB	
CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OC)CC1	5234719	KFMSEWRDLKSNQU-AWEZNQCLSA-N	382.420	2.189	30	40	GEEB	
N#Cc1ccccc1CS(=O)(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1	7325508	RYVZHYOFWQLYRM-KRWDZBQOSA-N	399.472	2.409	30	40	GEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1	19582753	HUOZCFJDNODAIQ-SFHVURJKSA-N	381.432	2.230	30	40	GEEB	
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	84734945	RQNUXOMTIWKOQQ-IBGZPJMESA-N	388.855	2.450	30	40	GEEB	
C=CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(C)cc2)c1=N	100631376	LTXAGHVMMFYALQ-UHFFFAOYSA-N	399.454	2.401	30	40	GEEB	
N#C[C@@H](C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1	102389341	ZCRJSIRNKPEEKH-HZMBPMFUSA-N	397.378	2.496	30	40	GEEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCO)cc1OC	104078330	MVEDUOLLQUIYAL-SELCWUDQSA-N	383.400	2.118	30	40	GEEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	5168001	NBWDEOKWJKFSGF-FQEVSTJZSA-N	386.427	2.325	30	40	GEEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)c1ccc(F)cc1	12851193	IHZJZYQIMMIQSS-UHFFFAOYSA-N	376.457	2.410	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)OCc1nnnn1-c1ccccc1	17731924	KYENETKKUSEPDB-UHFFFAOYSA-N	379.376	2.055	30	40	GEEB	
CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(CCC#N)CC3)c[nH]c2c1	36365787	DCPBLKMFDCRACX-IBGZPJMESA-N	397.479	2.419	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318468	GRGFEWGMUYJDHN-WMEZAZGNSA-N	396.534	2.338	30	40	GEEB	
COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	102666142	PJYWHNQHJCJITE-SVQNHAPJSA-N	396.534	2.338	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc([N+](=O)[O-])c1O	222355496	HGHIZIFUXFKANL-AMRVWRDHSA-N	397.387	2.086	30	40	GEEB	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1	252523033	BRGBEQWXVUCGMI-DEXNDLTESA-N	394.431	2.383	30	40	GEEB	
C=CCc1cc(CNC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)cc(OC)c1OC	500252748	WDMOWNXAVRHQQZ-IAGOWNOFSA-N	387.480	2.195	30	40	GEEB	
C[C@@H]1c2nc(CC(=O)NCC3CC3)cn2CCN1C(=O)c1cccc(C#N)c1	585096196	ASQQUJXNZOAVRE-CQSZACIVSA-N	377.448	2.040	30	40	GEEB	
Cc1nnc(N/N=C(/C(=O)[C@@H](C#N)c2ccccc2)[C@H](C#N)c2ccccc2)n1N	6494220	OROQZDLZGXKLEF-KSVVGEQXSA-N	398.430	2.252	30	40	GEEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1OC	8493379	AXLYOPPESWKQHG-GQCTYLIASA-N	382.420	2.436	30	40	GEEB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C#N)cc1	10213051	RUWJOZNFJOXUDS-LJQANCHMSA-N	377.400	2.319	30	40	GEEB	
N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2ccccc2C(=O)O)c1=O	14160683	FBZUQFQLSNJESF-UHFFFAOYSA-N	378.315	2.483	30	40	GEEB	
Cc1cc(C)nc(N/C(=N\C(=O)COc2ccccc2)NCCc2cnc[nH]2)n1	14730379	MZLLOKPUXKCLOQ-UHFFFAOYSA-N	393.451	2.022	30	40	GEEB	
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C[C@H]1COc2ccccc2O1	21914356	ZSVGZRRKFGUQMU-HNNXBMFYSA-N	377.404	2.291	30	40	GEEB	
CCOC(=O)N1CCC(NC(=O)COc2ccc(C#N)cc2OCC)CC1	24472450	CPJMFWYMRWWUCI-UHFFFAOYSA-N	375.425	2.073	30	40	GEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)s1	17995141	YSLSYZMVGWMNQV-AWEZNQCLSA-N	375.450	2.493	30	40	GEEB	
CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1C	19314415	IRGMZLBUVUBPBI-OAQYLSRUSA-N	392.415	2.356	30	40	GEEB	
Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34886078	VLDDBWVYHCJTDK-UHFFFAOYSA-N	387.461	2.483	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	44973968	KBRPQIAFTSUACA-CQSZACIVSA-N	396.403	2.182	30	40	GEEB	
CC(C)(C)OC(=O)N1CCC(n2ncc(B3OC(C)(C)C(C)(C)O3)n2)CC1	1777699154	NETVBGZAQGKRGJ-UHFFFAOYSA-N	378.282	2.149	30	40	GEEB	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C	8706301	BZJKKKIQDGWFPB-OAHLLOKOSA-N	392.463	2.196	30	40	GEEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3)c2C)c1=O	10851123	MYKHTFMKJFFELX-UHFFFAOYSA-N	376.416	2.192	30	40	GEEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	59502979	HOTXNDBTSXJLCD-CPNJWEJPSA-N	382.428	2.426	30	40	GEEB	
C[S@](=O)Cc1cccc(/C(O)=N/S(=O)(=O)Cc2ccc(Cl)nc2)c1	95389948	SPIXPSMUGRHNOL-HSZRJFAPSA-N	386.882	2.448	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](C(=O)NCc3cccs3)C2)c1	575405277	RBALHOMIQCSVGJ-SFHVURJKSA-N	391.456	2.330	30	40	GEEB	
COc1cc(/C=N/n2c(S)nnc2-c2cccnc2)cc(OC)c1OC(C)=O	1475341	FVIVWFQZZXBRIC-AWQFTUOYSA-N	399.432	2.454	30	40	GEEB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	5167931	QXSPZYHCJIYGMS-SFHVURJKSA-N	388.855	2.450	30	40	GEEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)C(=O)O)ccc3C2=O)cc1	8488760	XIXKUNFMOBBVFI-PGQWVYTBSA-N	397.383	2.280	30	40	GEEB	biogenic
C=CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(OC)cc1	8748457	YFQKTPQJNNHBDM-UHFFFAOYSA-N	385.445	2.382	30	40	GEEB	
CCCOc1c(I)cc(/C=N/NC(N)=S)cc1OC	13747696	RDTZXSQFGUZGJU-VIZOYTHASA-N	393.250	2.256	30	40	GEEB	
COc1ccc(OC)c(S(=O)(=O)/N=C(\N)NCCc2ccc(Cl)cc2)c1	22625460	NPUIXFCQLZUAOD-UHFFFAOYSA-N	397.884	2.193	30	40	GEEB	
CC(C)c1nc(N2CC(N(C)c3nc4c(cc3C#N)COCC4)C2)nc(O)c1F	1888857055	BBYLKRQOXVRVEH-UHFFFAOYSA-N	398.442	2.109	30	40	GEEB	
COCCCN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N	9485050	YUUROEDGIVGAMB-UHFFFAOYSA-N	389.477	2.376	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318014	XSULBANZPFBFGZ-ZSMPPZNNSA-N	396.490	2.063	30	40	GEEB	
COc1cccc(C(=O)/C=C2/Nc3cc(S(=O)(=O)O)ccc3OC2=O)c1	103900026	NYTKCHXJCDUUDW-NTEUORMPSA-N	375.358	2.040	30	40	GEEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC	408903364	RPMSYNGGAROOSO-XYOKQWHBSA-N	390.848	2.173	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	5245905	GAOXBPQNSSAYMA-IAOFPLEJSA-N	384.910	2.166	30	40	GEEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C	32775989	HFBWXTZILVEUFA-BUHDPESQSA-N	388.464	2.083	30	40	GEEB	
CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(CCC#N)CC3)c[nH]c2c1	36365788	DCPBLKMFDCRACX-LJQANCHMSA-N	397.479	2.419	30	40	GEEB	
N#C[C@@H](NC(=O)CS(=O)(=O)C1CCCC1)c1cccc(Br)c1	95393518	XSYMJUSXHSFYLX-CQSZACIVSA-N	385.283	2.487	30	40	GEEB	
C[C@@H](C(=O)N1CCS/C1=N\Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	103465020	CTUKWRGEDLDAAD-BRZXZVMOSA-N	397.500	2.458	30	40	GEEB	
COC(=O)c1ccc(/C=N/N2C(=O)CN(C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	408975573	NEXICBCMKJAOIH-OZNZCJATSA-N	395.415	2.067	30	40	GEEB	
Cc1nsc(N2CCN(C(=O)[C@@H](NCC(F)(F)F)C(C)C)CC2)c1C#N	597670238	OPCMFLICZOSDFC-ZDUSSCGKSA-N	389.447	2.148	30	40	GEEB	
C/N=C1/S[C@@H](CC(=O)OC)C(=O)N1CCc1c[nH]c2ccc(OC)cc12	5274660	NQNSRMNDHFHWOR-MJWGMMHASA-N	375.450	2.212	30	40	GEEB	
CN(C)CCNc1c(C#N)c2c(c3nncn13)CN(Cc1ccccc1)CC2	12321575	IGUYCXZWRXFIQT-UHFFFAOYSA-N	375.480	2.133	30	40	GEEB	
N#Cc1ccccc1NC(=O)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2	13734176	KKLLKYSDPFQRFW-CQSZACIVSA-N	384.461	2.245	30	40	GEEB	
Cc1cc(C)nc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH]cn2)n1	18223223	SYNXWQNWFFVUIF-UHFFFAOYSA-N	381.415	2.396	30	40	GEEB	
COc1ccc(F)cc1S(=O)(=O)NCC#CCN(C)Cc1ccccc1	90590663	XZXLCLADPGDVPO-UHFFFAOYSA-N	376.453	2.248	30	40	GEEB	
C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@@H]1C[C@H]2CC[C@H]1C2	109004782	CXUGMFGLTXNNSA-DNUAJFIVSA-N	375.494	2.265	30	40	GEEB	
C[C@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-]	5677153	PCUWLUHNCMDTPV-JOCBIADPSA-N	377.418	2.009	30	40	GEEB	
CO/N=C/NC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	18130657	NQOANFHWAGWBBY-QMMMGPOBSA-N	379.726	2.017	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)Nc2ccc(OCC#N)cc2)cc1	47751440	IWZBXIFWRSSVOL-UHFFFAOYSA-N	388.449	2.161	30	40	GEEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N(C)C)cc2)c1=O	51316007	KEEDXCIVCGJRDO-UHFFFAOYSA-N	378.432	2.054	30	40	GEEB	
COc1nc(N/N=C/c2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1	408718258	GCRKKAIUVOKJOO-GIJQJNRQSA-N	383.239	2.470	30	40	GEEB	
N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)Cn3c(=O)oc4ccccc43)C2)c1	1775972592	MDQUUSKYUIFEMV-MRXNPFEDSA-N	392.415	2.179	30	40	GEEB	
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2cc(C#N)ccn2)CC1	1888926086	MOVHDMHWMGFTOI-UHFFFAOYSA-N	381.461	2.003	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	5324852	LIYAUHWLYPEMEU-PCIQLIGQSA-N	396.490	2.063	30	40	GEEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(C#N)cc1	5407789	IGTWOKSPPRVXBR-KRWDZBQOSA-N	386.477	2.003	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)cc2C1=O	5569528	OWVQOUNCFXVPJW-UHFFFAOYSA-N	393.351	2.237	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102925888	HUJHPEXSGQKHKE-HVESIFNPSA-N	398.371	2.017	30	40	GEEB	
NC(=O)c1cncc(C#CC2(NC(=O)c3ccc4c(c3)OCO4)CCCCC2)c1	12224489	CWGFZSYSFPDNNZ-UHFFFAOYSA-N	391.427	2.394	30	40	GEEB	
C#CC(CC)(CC)NC(=O)CSc1nnc(Cc2ccccc2F)n1N	19010922	FCQCBZNRVXZMTN-UHFFFAOYSA-N	375.473	2.122	30	40	GEEB	
CN(CC(=O)N1CCC[C@@H]2CCCC[C@@H]21)S(=O)(=O)c1ccc(C#N)cc1	25530110	MKICSNVQSGFYQH-WMZOPIPTSA-N	375.494	2.360	30	40	GEEB	
N#Cc1ccccc1CS(=O)(=O)NC(=O)c1cc(Cl)c2c(c1)OCCO2	42306302	DWZXXCVJNNZIDI-UHFFFAOYSA-N	392.820	2.243	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1	58186410	FARNHWJISQHRJI-MRXNPFEDSA-N	375.494	2.408	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2cn(CC(=O)OCC)c3ccccc23)C(=O)NC1=S	408901918	IWRJTBUCRJXMLD-XNTDXEJSSA-N	397.456	2.017	30	40	GEEB	
COc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)ccc1O	9087987	SVUYIUFYCVBGHQ-MBTVCVBTSA-N	398.444	2.351	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1	10452496	IRYIFRANEBNYRE-UHFFFAOYSA-N	395.893	2.420	30	40	GEEB	
CCC(=O)N(c1nnc(SCC(=O)N(CCC#N)CCC#N)s1)C1CC1	12820309	GHNXKPAQQHBETD-UHFFFAOYSA-N	392.510	2.192	30	40	GEEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1csc(Br)c1)N2	12982090	RYDQWVPZOCGQKH-UITAMQMPSA-N	396.266	2.430	30	40	GEEB	
Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2cccc(C#N)c2)cc1	30340981	MDQPRHRBTNTXRT-HXUWFJFHSA-N	385.489	2.219	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)c(C)n1	102735978	DQLAJIYTOXWRHF-GHNGSUTGSA-N	398.438	2.216	30	40	GEEB	
COc1ccccc1[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1nccn1C	12535012	MWYZHVBLTDSCHV-GOSISDBHSA-N	382.445	2.368	30	40	GEEB	
Cc1c(NCC(=O)N(CCC#N)CCC#N)cccc1C(=O)N1CCSCC1	79074935	LEPHARBTYHBIID-UHFFFAOYSA-N	399.520	2.252	30	40	GEEB	
COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1	2297736031	IYVWNMZUMCESPS-UHFFFAOYSA-N	388.078	2.072	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(F)c1)C1=C(N2)c2ccccc2C1=O	3646520	MHAIZYLVTSGNTA-CQSZACIVSA-N	375.359	2.378	30	40	GEEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCCCC)C(=O)O)c1	5259007	JAASGKKDVUDGDB-OAHLLOKOSA-N	378.498	2.331	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1	5408696	RBNJLZNHNYAAFK-SELCWUDQSA-N	381.432	2.074	30	40	GEEB	
C=CCNC(=O)NC(=O)CSc1nnc(Nc2ccccc2OC)s1	6654274	OVUFIXJBUDUGCB-UHFFFAOYSA-N	379.467	2.394	30	40	GEEB	
CN(CCC#N)C(=O)COC(=O)CON=C1c2ccccc2-c2ccccc21	22065162	BKHDNGFUPSNBTG-UHFFFAOYSA-N	377.400	2.351	30	40	GEEB	
CC1CCC(C#N)(N(C)C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)CC1	34879023	CINFHDLWNQYYDI-UHFFFAOYSA-N	381.480	2.286	30	40	GEEB	
C[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	36396507	CRQRZBMLDRRJRH-OAHLLOKOSA-N	375.494	2.360	30	40	GEEB	
CCOc1c(OC)cc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1OC	58203214	QNPPWMKIMARJBC-UHFFFAOYSA-N	376.434	2.453	30	40	GEEB	
COc1ccccc1OCC#CCNS(=O)(=O)c1ccc(NC(C)=O)cc1	90610423	WQOVTQBZAIZQMV-UHFFFAOYSA-N	388.445	2.014	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	97968455	LJWGUIXGRDYBRM-SVQNHAPJSA-N	395.550	2.400	30	40	GEEB	
Cc1ccc(N2C(=O)[C@H](/C=N\Nc3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1	408763048	NFVNYQPTSXCZBJ-SMLKNPDNSA-N	397.416	2.365	30	40	GEEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2csc(-c3ccc(C)cc3)n2)c1=O	8428074	ZZNMLPMNIUJAMA-UHFFFAOYSA-N	396.472	2.024	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccc(F)c1	13692989	OYCYVPLBPHIORI-KRWDZBQOSA-N	386.427	2.306	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	32504790	BDFPNIQRLMQGEU-AMVIDYIJSA-N	382.507	2.487	30	40	GEEB	
C=C1[C@H](O)[C@@H]2O[C@]2(C[C@@H]2C(C)=CC[C@@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)[C@H](O)[C@@H]1O	35456066	DXQHDILKRYSUPK-ONBDNMOOSA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
Cc1ccc(C(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c(O)c1	95952842	XUFIZGDNTKWGDR-AWEZNQCLSA-N	395.415	2.263	30	40	GEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1	101302461	YDUZXWHRARSSFP-WPIBOPBSSA-N	382.507	2.058	30	40	GEEB	
CN(c1ncc(C#N)cc1Cl)C1CN(c2ccc3nnc(C4CC4)n3n2)C1	1565519686	WOUAVOMZWDPSIZ-UHFFFAOYSA-N	380.843	2.247	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC#N)C2=O)cc1	6843793	YTCRRQIXKFDPPX-VBKFSLOCSA-N	377.356	2.264	30	40	GEEB	
C=CCN([C@H]1CCc2ccccc21)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	32916402	RLPDCSSIBICZCW-SFHVURJKSA-N	397.456	2.081	30	40	GEEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	102695755	YFOAOCKUMBFALW-KFWWJZLASA-N	384.436	2.040	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2	103928733	UMEFJSKNBIOCMC-LATLYDPESA-N	389.205	2.319	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(O)c(OC)c1	103962046	BZQHHVWKZBUXTQ-HVESIFNPSA-N	387.388	2.370	30	40	GEEB	
COc1cc2c(cc1OC)CN(C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)CC2	15725149	VQVFRWKRLKLQJV-UHFFFAOYSA-N	395.459	2.398	30	40	GEEB	
N#CCCOC(=O)CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]	16768121	XELMKBPZTXUNEK-UHFFFAOYSA-N	398.340	2.437	30	40	GEEB	
C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)CCC2	20801805	MPYAZEUDQIACJP-UHFFFAOYSA-N	381.436	2.149	30	40	GEEB	
N#Cc1nc(C2CC2)oc1N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1	29169818	BOIIIMFSPRIYBS-UHFFFAOYSA-N	395.250	2.067	30	40	GEEB	
CC(C)c1ccccc1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21	101316648	CQEIESWPUKYCEI-YKHTYXQRSA-N	377.491	2.325	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1	248266057	OHALYXYAEXAWNI-CLSLFPINSA-N	382.460	2.478	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	4282873	GLGLDJBTKYPSCX-CSIMIJJJSA-N	380.535	2.372	30	40	GEEB	
CCc1nnc(/N=C(\O)C(=O)NCCOC(=O)c2ccccc2Cl)s1	4658929	NWHGINUQHLOYFY-UHFFFAOYSA-N	382.829	2.315	30	40	GEEB	
N#CCn1c(CSc2nnnn2Cc2cccs2)nc2ccccc2c1=O	8232501	JNQPZFIPBQMJPZ-UHFFFAOYSA-N	395.473	2.309	30	40	GEEB	
N#Cc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccccc2F)cc1	16577464	WXBDUHRCJJIVPC-UHFFFAOYSA-N	377.393	2.483	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl	26603190	QGGDJSGGTANJEY-CQSZACIVSA-N	399.278	2.408	30	40	GEEB	
COC[C@@H](C)N1CCN([C@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1	72308096	GQAFRJMSSXLLIF-IAGOWNOFSA-N	376.476	2.113	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N\C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319320	WEKXTEOULOHBDB-YLIMMAJMSA-N	395.550	2.463	30	40	GEEB	
C=CCn1c(S[C@H](C(C)=O)C(=O)N(C)C)nc2sc(CC)cc2c1=O	3267899	TVTWILOATNTJQO-CYBMUJFWSA-N	379.507	2.344	30	40	GEEB	
CC(=O)Nc1ccc(/C=N\NC(=S)N/N=C\c2ccc(NC(C)=O)cc2)cc1	104373313	KFVZINZMHLDROV-ACXSEBCSSA-N	396.476	2.436	30	40	GEEB	
C#CCN1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1	89261745	XBAZMUXDMCAIEW-UHFFFAOYSA-N	382.432	2.156	30	40	GEEB	
C#CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1	408564399	CNMZZUQLURLOAM-LRQRDZAKSA-N	377.400	2.221	30	40	GEEB	
CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccccc21	38849891	RKWWDHFPMUDHNF-GOSISDBHSA-N	385.445	2.308	30	40	GEEB	
COc1cc(C[C@H](CO)CNc2cc(N)c([N+](=O)[O-])c(C#N)c2)cc(OC)c1	572212806	ZOIVVQPIUNCRSK-ZDUSSCGKSA-N	386.408	2.329	30	40	GEEB	
Cc1cc(C)nc(N/C(=N/S(C)(=O)=O)NCCc2c[nH]c3ccccc23)n1	18063629	HIVJVPHKPSLWDB-UHFFFAOYSA-N	386.481	2.135	30	40	GEEB	
C#CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(S(N)(=O)=O)ccc21	100875499	YRHMKZZVJAVCNN-ZZEZOPTASA-N	385.470	2.033	30	40	GEEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)OCC)cc1	2137133	KODFPUCSQAAGOS-VAWYXSNFSA-N	378.450	2.107	30	40	GEEB	
COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)cc(Br)c1O	6189287	KAMJPRCKTNDOHK-CNHKJKLMSA-N	391.229	2.440	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O	12648360	JXIFXXZHSAUARO-UHFFFAOYSA-N	381.436	2.023	30	40	GEEB	
COc1ccccc1N1CCN(C2=NC(=O)[C@H](C#N)C3(CCC(C)CC3)N2)CC1	20636705	BVUJWWZYRDHSPF-JQHMZKTJSA-N	395.507	2.392	30	40	GEEB	
O=C(C1=C(c2ccccc2)O[C@]2(O)c3ccccc3C(=O)[C@]12O)C(F)(F)F	22017572	CEMSPYDXDYQIQD-QZTJIDSGSA-N	376.286	2.332	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1	102744029	MCSIGRWTQPTVAX-GHNGSUTGSA-N	382.464	2.020	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	5156086	UUVNNQNWWCJGFJ-UTBUBNTNSA-N	389.296	2.070	30	40	GEEB	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	5201093	WIHUUGHHQMRGOV-CPNJWEJPSA-N	382.428	2.426	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(F)c1)C1=C(N2)c2ccccc2C1=O	5756577	NJDQXAIAOLWISX-OAHLLOKOSA-N	389.386	2.388	30	40	GEEB	
COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1	6100679	QJTGHGDEEITDSU-UHFFFAOYSA-N	386.481	2.102	30	40	GEEB	
N#Cc1ccc(N2CCC[C@@H](NC(=O)NCc3ccc(CN)cc3)C2=O)cc1	519712854	KPYMKNPARVDTMI-LJQANCHMSA-N	377.448	2.012	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c1	575421552	JARKORCRYSYRPN-QGZVFWFLSA-N	388.470	2.060	30	40	GEEB	
C[C@@H]1c2nc(C(=O)NCc3ccco3)cn2CCN1C(=O)c1cccc(C#N)c1	585096423	NCIINUFDAJHLSJ-CQSZACIVSA-N	389.415	2.495	30	40	GEEB	
COc1ccc(S(=O)(=O)OCC(F)(F)[N+](=O)[O-])cc1Br	5006760	YYKUYPLQCGMTJR-UHFFFAOYSA-N	376.131	2.033	30	40	GEEB	
CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	5673641	PXZXQJUDRCVXQG-INIZCTEOSA-N	381.432	2.047	30	40	GEEB	
Cc1cc(S(=O)(=O)N/C(=N/CCc2ccccc2)NN)c(S)cc1Cl	6484373	QGPJRVDEFUJWQV-UHFFFAOYSA-N	398.941	2.277	30	40	GEEB	
COCc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c1C#N	6720890	NGQRTJVDMZZYTM-UHFFFAOYSA-N	375.812	2.476	30	40	GEEB	
COc1ccc(OC)c(/C=N/n2c(O)nc3c([nH]c4ccc(OC)cc43)c2=O)c1	8738631	YDNFOGZISJSAIK-UFFVCSGVSA-N	394.387	2.491	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1)c1cccs1	9360545	WZFZDNREJIQRFV-MRXNPFEDSA-N	391.420	2.474	30	40	GEEB	
CNc1nc(N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)ncc1F	15018817	ZEYSBYHJZOGKSG-INGKJJEOSA-N	385.153	2.480	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	32504796	BDFPNIQRLMQGEU-WHUMIJARSA-N	382.507	2.487	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccc(C#N)cc2)s1	45225583	OAJRUSZZXNZNDP-MRXNPFEDSA-N	389.502	2.398	30	40	GEEB	
CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(C(=O)c1ccc(C#N)cc1)C2	96237927	HPGMANPXZHHUJF-JOCHJYFZSA-N	392.434	2.261	30	40	GEEB	
CO[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	118922944	KOXOWQKPGDYXNG-FZXRYFILSA-N	376.493	2.436	30	40	GEEB	
C[C@@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1C(=O)Cn1cnc(C#N)n1	590412634	DISIGHWLICZEPA-RISCZKNCSA-N	379.342	2.157	30	40	GEEB	
C[C@@H](C(=O)Nc1cc(Cl)ccc1C#N)N1C(=O)c2ccccc2S1(=O)=O	4940748	YTVJPYJEWZLGHN-JTQLQIEISA-N	389.820	2.383	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5322302	DRJLSAQNUJGWNJ-SZFSDLTGSA-N	384.498	2.469	30	40	GEEB	
COc1cccc([C@@H](CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)N(C)C)c1	23179975	WAGUIADJGJNNIU-HXUWFJFHSA-N	396.491	2.224	30	40	GEEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CN3CSCC3=O)c2)c1	24929490	HSXPZFWKWJQQGZ-UHFFFAOYSA-N	394.452	2.344	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc([N+](=O)[O-])c1O	100300639	HGHIZIFUXFKANL-ZZNKRSCWSA-N	397.387	2.086	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(F)cc1	102006874	RNKCJFOKJLSLEY-WIRSXHRWSA-N	390.407	2.324	30	40	GEEB	
C=CCn1c(SCC(=O)N[C@@H](C)COC)nc2sc(CC)cc2c1=O	6225106	YGWSZGHMVNQJPJ-NSHDSACASA-N	381.523	2.450	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	6660176	MMWRZDCCINNHPR-VAVLMQFESA-N	381.523	2.154	30	40	GEEB	
CCN(CC)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1	11904248	GKAWHGFIRRCQKT-UHFFFAOYSA-N	389.459	2.486	30	40	GEEB	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCC#N)Cc2ccco2)C1=O	31767998	WWAFLMPIJPRISD-FQEVSTJZSA-N	398.394	2.128	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	32508354	TVAFKLMOPNJJAL-NUNVXKMKSA-N	396.534	2.338	30	40	GEEB	
Cc1ccc(C(=O)N2CCN(C[C@@H](O)COc3ccc(CC#N)cc3)CC2)s1	55170240	JRBZOBLTKNTMPK-GOSISDBHSA-N	399.516	2.320	30	40	GEEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1	408998496	QTFQGFXPQAXEER-UFWORHAWSA-N	380.767	2.460	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4OC)c(C)cn23)n(C)c1=O	4386478	RTTIYYGGTVQBOI-UHFFFAOYSA-N	399.838	2.295	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1	5516303	XYHGSTQIUGVWLN-WPIBOPBSSA-N	382.507	2.487	30	40	GEEB	
N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	6471952	UBUSJKRLRFFLGZ-UHFFFAOYSA-N	389.389	2.280	30	40	GEEB	
C=CC(C)(C)[C@@]12C[C@@H]3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	14687880	SPWSUFUPTSJWNG-RVQXPJMKSA-N	389.459	2.383	30	40	GEEB	endogenous,in-man
C=C(C)CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)CC1	23089284	JVWWBGHYYOSEOF-UHFFFAOYSA-N	396.535	2.194	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	32508205	MXMNCLUTFNEMII-ZSMPPZNNSA-N	396.490	2.207	30	40	GEEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102525498	BFWUJHRHFWCTDF-GROYHEBESA-N	396.355	2.491	30	40	GEEB	
C#CCOc1ccc(OC)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	250396372	WCIYMPLOZOLXIT-LGIYMUJXSA-N	376.412	2.094	30	40	GEEB	
CN(C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1)C(=O)c1cccc(C#N)c1	512266332	BHVFJIBASVYRPU-IRXDYDNUSA-N	382.443	2.103	30	40	GEEB	
C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)/C=C/c1ccccc1	14242595	IPJWNIWICIFRTI-WYMLVPIESA-N	399.472	2.213	30	40	GEEB	
N#Cc1cccnc1N1CCCN([C@@H](C(=O)NC2CC2)c2ccccc2)CC1	58160936	AEKKPNGUTRYRCG-HXUWFJFHSA-N	375.476	2.485	30	40	GEEB	
C=CCN1CCN(C(=O)[C@H]2C[C@H]3CC[C@H]2C[C@@]32NC(=O)c3ccccc3N2)CC1	257285433	PHBLNUOHVWEXHB-QNTYUMOHSA-N	394.519	2.305	30	40	GEEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cc([N+](=O)[O-])ccc1O	408741319	PBUNVILRJIYEBU-KBSHCFNASA-N	384.373	2.067	30	40	GEEB	
Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cnccn1	3364644	OFMCBRCEOCNFKH-UHFFFAOYSA-N	379.449	2.311	30	40	GEEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291629	ICOIHVWVSKCDAM-MRXNPFEDSA-N	395.459	2.293	30	40	GEEB	
CCc1ccc2nc([C@H](C#N)C3=NS(=O)(=O)c4ccccc43)[nH]c(=O)c2c1	5266713	SBJFGLRZORNJAJ-CQSZACIVSA-N	378.413	2.284	30	40	GEEB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1	16617709	QOKONOHDBYTRDZ-FQEVSTJZSA-N	398.463	2.147	30	40	GEEB	
N#CCCN(CCC#N)C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O	31637397	OXJHXSZLINOHDQ-UHFFFAOYSA-N	378.219	2.359	30	40	GEEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1	58218453	NXQBBAKDWFITCV-UHFFFAOYSA-N	381.304	2.041	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc([N+](=O)[O-])c1O	222355605	HGHIZIFUXFKANL-YMMWELRQSA-N	397.387	2.086	30	40	GEEB	
C(#CCN1CCN(c2ccccc2)CC1)COC1CCN([C@H]2CCOC2)CC1	1889108539	IBOFSKLTJJZBTE-QFIPXVFZSA-N	383.536	2.082	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5322301	DRJLSAQNUJGWNJ-YVHOPFRJSA-N	384.498	2.469	30	40	GEEB	
C=CCS(=O)(=O)N1CC[C@@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)C1	19574968	AUXCNLRKUHPVCR-NQBHXWOUSA-N	378.420	2.496	30	40	GEEB	
COc1ccc(F)cc1S(=O)(=O)N1CCC(Oc2ncccc2C#N)CC1	96102890	AHTNWQRJWCERCI-UHFFFAOYSA-N	391.424	2.333	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC([C@H]3CCCO3)CC2)c1	97104276	XXOHRTUCASXMNF-GOSISDBHSA-N	378.494	2.182	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(C)c2)n(C)c1=O	8725064	SDVGTVUEMHNTAJ-UHFFFAOYSA-N	392.463	2.177	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C#N)c3)CC2)cc1	12896563	AFTMGUUMSDMUSE-UHFFFAOYSA-N	383.473	2.404	30	40	GEEB	
CS(=O)(=O)N(Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccc(C#N)c1	12918306	OKZCBKIVKHXTSS-UHFFFAOYSA-N	389.389	2.299	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	32507253	QXEBKRBTKHHLFW-XMDRHCPOSA-N	382.507	2.343	30	40	GEEB	
COc1ccc(Cl)cc1C/C(O)=N/S(=O)(=O)c1ccc(C(N)=O)cc1	95351153	OBPKWHJWUMBCAI-UHFFFAOYSA-N	382.825	2.335	30	40	GEEB	
COc1cc(/C=N/n2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)ccc1O	4029878	DDHHWMYAORHJJZ-LSFURLLWSA-N	394.387	2.491	30	40	GEEB	biogenic
C=CCn1c(COc2ccccc2)nnc1SCC(=O)NC1=NCCS1	4736027	BCQFREXQZCVPMD-UHFFFAOYSA-N	389.506	2.354	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(F)cc1	13726588	CUVMGUDIVUDDTB-QGZVFWFLSA-N	386.427	2.306	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	16741193	WZKHNUJEAGAYLU-QCKMOMRKSA-N	382.507	2.261	30	40	GEEB	
CC(=O)Oc1c(C)c(O)c(C(C)=O)c2c1[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1O)O2	104194170	OXKAQVADGMGEIX-HXUWFJFHSA-N	386.356	2.346	30	40	GEEB	
C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2nccs2)CC1	1889128269	MQDBHBIFUBOIIN-UHFFFAOYSA-N	397.548	2.349	30	40	GEEB	
C=CCn1c(S[C@H](C)C(=O)N2CCOCC2)nnc1-c1ccccc1OC	9501972	XLJVZWPBUTXHKA-CQSZACIVSA-N	388.493	2.479	30	40	GEEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2cc(NC(C)=O)ccc2OC)cc1	46930324	VOBHLKDCMGWKIC-UHFFFAOYSA-N	378.406	2.356	30	40	GEEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCN(C)C	102742844	XMJQBMSDEJGHJF-SELCWUDQSA-N	398.463	2.018	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5323088	SHFXGGVWNLOSKO-PLDZJGDPSA-N	381.523	2.154	30	40	GEEB	
N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1	24442551	VNDFTAXMCPSFLH-UHFFFAOYSA-N	382.489	2.343	30	40	GEEB	
CC1=C(C(=O)OC[C@H](O)CO)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	35183186	QQZRDFDULZDKRH-BEFAXECRSA-N	391.423	2.151	30	40	GEEB	
O=C(NCCNC(=O)[C@@](F)(Cl)C(F)(F)F)[C@@](F)(Cl)C(F)(F)F	100614731	GOSUCCWEBITVHA-WDSKDSINSA-N	385.038	2.153	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21	101317090	IRLMFWJWLVIJQL-KUOYXJDGSA-N	391.518	2.326	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@@H]1[C@@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C	245240375	POZMUPUNEIKAIE-ICDONNSOSA-N	383.553	2.313	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4OCC)c(C)cn23)n(C)c1=O	4370399	ZOZSSWOIXOCWHG-UHFFFAOYSA-N	379.420	2.032	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(OC)ccc1OC	5126524	DRHVYJOYKPLTAT-UHFFFAOYSA-N	376.434	2.420	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1	8091318	ACWIYCCIIJXUQN-UHFFFAOYSA-N	387.461	2.251	30	40	GEEB	
C=C(C)CN(CC)C(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1	20973489	CBRDQGIIOLIXPD-HNNXBMFYSA-N	381.860	2.407	30	40	GEEB	
CC(C)(C)c1ccc([C@@H](C#N)NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1	66396439	HTTCWJMTNSAVIT-IIBYNOLFSA-N	382.464	2.385	30	40	GEEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	218089306	DREXGHDAZDZRDN-RKVPGOIHSA-N	383.466	2.058	30	40	GEEB	
C=CCSc1nnc(NC(=O)[C@H](c2ccccc2)N(C)S(C)(=O)=O)s1	225831464	APDBDYATEGVDFC-LBPRGKRZSA-N	398.535	2.387	30	40	GEEB	
O=C(O)c1cc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)ccc1O	409243924	ZASHRFBFQMQOIT-MTJSOVHGSA-N	384.388	2.079	30	40	GEEB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)c3ccccc3C2=O)c(C#N)c1C	1965121	WCNXAMAOYMEEHN-UHFFFAOYSA-N	397.412	2.340	30	40	GEEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1	3191684	KUWZLPJKBLZCLS-UHFFFAOYSA-N	389.462	2.213	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	13555437	IVCVKZUURJGFDH-FFCCVRBZSA-N	396.534	2.338	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32634514	BEKRDBXYHMTNJB-PQONFGHASA-N	388.898	2.360	30	40	GEEB	
N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)[C@H]1c1nc2ccccc2s1	102942354	ZEWKEPCUNIRPFL-MDUHSQENSA-N	398.831	2.491	30	40	GEEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1O	409401252	ATNOKRNNUYKZHB-WDQYXFPCSA-N	391.221	2.304	30	40	GEEB	
O=[N+]([O-])c1ccc(/C=N/N2CCN(/N=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1	1700694	SSNZYPMBMYCENQ-IWGRKNQJSA-N	382.380	2.489	30	40	GEEB	
N#CC1(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CCCCC1	7018859	KCIKYCXVJNXPPC-OAQYLSRUSA-N	380.448	2.113	30	40	GEEB	
COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCCC1	13723596	IDDUKWPBXUEKRE-UHFFFAOYSA-N	376.438	2.072	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	32504827	QDGLJEMLFNAXMD-WHUMIJARSA-N	382.507	2.343	30	40	GEEB	
C=CCN1C(=O)N/C(=C/c2ccc(OC)c(I)c2)C1=O	409130825	NPIVCHZWCUQTEY-DHZHZOJOSA-N	384.173	2.379	30	40	GEEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309229	YNOIDDSADRBWTJ-YTRIFDNDSA-N	382.507	2.343	30	40	GEEB	
N#Cc1ccc(CC(=O)N2CC[C@]3(COCc4cnc(NC5CC5)nc43)C2)cc1	503715662	HNBIJEXFHYMAKD-JOCHJYFZSA-N	389.459	2.166	30	40	GEEB	
CC1(C(=O)N2CCn3ncnc3C2)CCN(c2ccc(Cl)cc2C#N)CC1	553122687	LBVFDQLDFBKKHX-UHFFFAOYSA-N	384.871	2.452	30	40	GEEB	
COC(=O)c1ccc(NC(=O)CCN/C=C2/C(=O)Oc3ccccc3C2=O)cc1	1547201027	QKKRNOZRESGGBV-FOWTUZBSSA-N	394.383	2.077	30	40	GEEB	
N#C[C@@H](C1=NS(=O)(=O)c2ccccc21)c1nc2cc(Cl)ccc2c(=O)[nH]1	6383098	PZQUFKGEBWCLBY-LBPRGKRZSA-N	384.804	2.375	30	40	GEEB	
COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1	6739833	XOXROQXJVIKIPE-QGZVFWFLSA-N	398.371	2.174	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2	12086373	IVCMSQABBJMURS-QRQCRPRQSA-N	382.460	2.320	30	40	GEEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	13115531	CQUAAHWMEOWMQJ-PLDZJGDPSA-N	380.491	2.147	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])cnc1NCCCN1CCN(Cc2ccccc2)CC1	32830052	JKPASTKDGQQWGH-UHFFFAOYSA-N	380.452	2.481	30	40	GEEB	
CSc1nsc(SCC(=O)Nc2nnc(SCC#N)s2)n1	67317243	SXUHZLWZLRSVSW-UHFFFAOYSA-N	376.539	2.458	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](OCCO)c1ccsc1	575621787	ULVZHZKDWIQVNP-OAHLLOKOSA-N	393.852	2.078	30	40	GEEB	
CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3ccccc3OCC#N)C2=O)cc1	3663841	TVHMTOYVRKGNQU-GHRIWEEISA-N	391.383	2.227	30	40	GEEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(N)s2)n(C[C@H]2CCCO2)c1C	8185469	ZGVMEQZRXBGJST-LLVKDONJSA-N	392.510	2.320	30	40	GEEB	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12364240	DAUKFMFYVDVXAL-DIFFPNOSSA-N	388.386	2.088	30	40	GEEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O	14180346	DKUZGOOAAUUUGO-KRWDZBQOSA-N	386.458	2.403	30	40	GEEB	
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C[C@@H]1COc2ccccc2O1	21914351	ZSVGZRRKFGUQMU-OAHLLOKOSA-N	377.404	2.291	30	40	GEEB	
N=C(N/N=C/c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	102115995	XBUXGNLHTVPZOU-UGVMZYNRSA-N	396.428	2.308	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5324170	PGPFCWYLJXFZCM-LTDXQCTPSA-N	384.498	2.469	30	40	GEEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21	16741997	NPFCSGRPBXSLDO-UHFFFAOYSA-N	387.355	2.395	30	40	GEEB	
Cc1cc(C)nc(/N=C(/N)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1	19681422	AFWISXOWDVGWHQ-UHFFFAOYSA-N	388.497	2.326	30	40	GEEB	
C=C(Br)CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)o1	58368443	UODPIRDJHOVAFP-UHFFFAOYSA-N	377.260	2.093	30	40	GEEB	
N#C[C@]12C(N)=NC3(OCCO3)[C@]1(C#N)[C@@H]2c1ccc(OCc2ccccc2)cc1	100205210	YCTIMKSFVNOLLE-HLAWJBBLSA-N	386.411	2.454	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	103961900	IKQABJIFVZRXKK-GHNGSUTGSA-N	383.400	2.469	30	40	GEEB	
CC(C)c1ccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	6658863	KHNXSFWPUXFNJN-MCYOWCNASA-N	377.491	2.325	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)CCn1cnc2ccccc2c1=O	32493568	YTKJIMINFCNJNG-UHFFFAOYSA-N	376.416	2.341	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](C(=O)N3CCC(F)(F)CC3)C2)c1	575402787	CDZQNFCXOKXCSP-KRWDZBQOSA-N	399.401	2.210	30	40	GEEB	
Cc1nn(CC(=O)Nc2sc3c(c2C#N)-c2ccccc2CC3)c(=O)n1C	585090711	XOFJQMOZZRCPAJ-UHFFFAOYSA-N	379.445	2.228	30	40	GEEB	
C[C@@H]1C[C@H]2CN(c3nccc(C#N)n3)C[C@@H]2N1c1nccc(C(F)(F)F)n1	1888843149	NPWCQKNTOGIAGZ-MDZLAQPJSA-N	375.358	2.261	30	40	GEEB	
CS(=O)(=O)N(CC(=O)N1CCCCC1)c1sc2c(c1C#N)CCCC2	793339	UXKCDEWCVVSFLC-UHFFFAOYSA-N	381.523	2.277	30	40	GEEB	
C#CCOc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)O)C2=O)cc1OC	2192960	HUSDOCYYGJKCFX-AHEVQNHNSA-N	377.443	2.382	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1)c1cccs1	9411171	AFVJXQNWOSSYII-INIZCTEOSA-N	391.420	2.474	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2cccc(C)c2)n(C)c1=O	10335245	JFTVEKJUATUCQJ-OAHLLOKOSA-N	392.463	2.348	30	40	GEEB	
COc1ccc(-c2nc(NCCc3nnc4ccccn34)nc(O)c2C#N)cc1	40130007	KZSNUOKFCUBJFT-UHFFFAOYSA-N	387.403	2.427	30	40	GEEB	
CCC(=O)N1CCc2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)ccc21	45079536	DCVRFKNLYFMGOW-UHFFFAOYSA-N	389.459	2.215	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)s1	225140224	KTRSBTMXHKAKLU-UHFFFAOYSA-N	384.508	2.075	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cc(C)ccc2C)n(C)c1=O	8725121	JFJAHAZLYOZORG-UHFFFAOYSA-N	392.463	2.096	30	40	GEEB	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)ccc1O	15109779	LLPDMKKPADMMQE-KRWDZBQOSA-N	387.363	2.111	30	40	GEEB	
C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc2c(c1)OCO2	23763715	ABHGCOAWSVIOSZ-JTQLQIEISA-N	381.417	2.105	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	36638768	TVAFKLMOPNJJAL-VIOBMPLLSA-N	396.534	2.338	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1	102752826	PWMAGVQWZAVTTC-IBOXJLQUSA-N	388.493	2.082	30	40	GEEB	
O=C1C[C@@H](S/C(=N/c2ccccc2)NCCO)C(=O)N1c1ccc(F)cc1	102845373	KIFOBYCEUYJZRP-MRXNPFEDSA-N	387.436	2.460	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1F	13691436	CUWFPQUKIZTUNU-SFHVURJKSA-N	399.422	2.369	30	40	GEEB	
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	14221939	CFZBKFPVVMQQIW-GFCCVEGCSA-N	387.299	2.152	30	40	GEEB	
N#Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	23718730	QCEFSYCYGIACAD-UHFFFAOYSA-N	379.416	2.010	30	40	GEEB	
CC(=O)Nc1cccc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCO3)c1	48461575	PDTDXBMDIHDXHN-UHFFFAOYSA-N	376.390	2.110	30	40	GEEB	
Cc1nn(-c2ccccc2)c(COC(=O)c2ccc(-n3cnnn3)cc2)c1C#N	12944298	VPHPSIJHZSIVRT-UHFFFAOYSA-N	385.387	2.385	30	40	GEEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nnnn32)cc(OC)c1OC	20085972	IHOGXEARRCLXDK-INIZCTEOSA-N	385.424	2.357	30	40	GEEB	
O=S(=O)(/N=C(\O)[C@@H]1COc2ccccc2C1)c1ccc2c(c1)OCCO2	71808798	FICYDBDUPXROFI-ZDUSSCGKSA-N	375.402	2.354	30	40	GEEB	
COc1ccccc1OCC(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1	239579036	DDXIMROTPLSWSY-SHTZXODSSA-N	382.420	2.242	30	40	GEEB	
COc1ccc(S(=O)(=O)O[C@@H](C)C(F)(F)[N+](=O)[O-])cc1Br	2765400	ASLTZGNPHGAPNQ-LURJTMIESA-N	390.158	2.421	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1OC	5516478	FXWDVIKESHPKTP-QCKMOMRKSA-N	382.507	2.405	30	40	GEEB	
CCCn1c(=O)[nH]c(=O)c2c(C(=O)O[C@@H](C)C#N)cc(-c3ccccc3)nc21	7976597	LLIDKYXPSSNOFA-LBPRGKRZSA-N	378.388	2.231	30	40	GEEB	
CCOC(=O)C/C(C)=N/NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O	8476476	WWLBZZXYIJDQOV-UDWIEESQSA-N	389.481	2.100	30	40	GEEB	
CO/N=C/c1cc(C)n(-c2cccc(S(=O)(=O)N3CCOCC3)c2)c1C	12747779	SEHMOIVVZHFRGI-CPNJWEJPSA-N	377.466	2.095	30	40	GEEB	
COC1=C[C@@H]2C3=C([C@@H](NC(C)=O)CCc4cc(OC)c(OC)c(OC)c43)[C@H]2C1=O	5160496	VKPVZFOUXUQJMW-VBHSOAQHSA-N	399.443	2.276	30	40	GEEB	biogenic
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCc2ccccc21	7674006	SMDGIMQVBZIFMR-OAHLLOKOSA-N	393.443	2.317	30	40	GEEB	
O=C(O)CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	20292922	APOHMDIDYYPRDM-MRXNPFEDSA-N	382.328	2.258	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@@H](C(=O)c3ccccc3)[C@@]12C#N	35323771	BFPCQEWUBCLBIQ-BHIYHBOVSA-N	392.419	2.368	30	40	GEEB	
CC(C)N1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO	72321171	QIYGHAOOHWPSHR-TZIWHRDSSA-N	393.443	2.480	30	40	GEEB	biogenic,in-vitro
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1cccc(F)c1	102006895	FXIWRQHUKKPZMH-WIRSXHRWSA-N	390.407	2.324	30	40	GEEB	
Cc1cc(CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)no1	22785828	ITJKLAZIHHAIQR-UHFFFAOYSA-N	385.493	2.161	30	40	GEEB	
N#Cc1ccnc(N2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)c1	24867304	BYUHVESZRZGQQV-UHFFFAOYSA-N	385.431	2.449	30	40	GEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H]3Cc3ccccc3)CC2)o1	29713716	AJLKOXYDENAYOM-IBGZPJMESA-N	393.491	2.210	30	40	GEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1	40080501	LVPZSHIPIRFBJA-SFHVURJKSA-N	390.399	2.459	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101104069	UUVNNQNWWCJGFJ-ZZDFFKCPSA-N	389.296	2.070	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(Br)o2)C1	225482001	CBXBRZQLMOVVTL-SNVBAGLBSA-N	377.198	2.387	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1	6331019	SUVBRUXNIUKSSN-UHFFFAOYSA-N	395.440	2.451	30	40	GEEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCCOc1ccc(C#N)cc1	12811078	ZJLVAMKZOSGVFN-UHFFFAOYSA-N	388.445	2.353	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	32504838	NKGOSEGNIYKFPW-SRVUZRPTSA-N	382.507	2.343	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@H]1[C@@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C	100364801	POZMUPUNEIKAIE-WLNNIECUSA-N	383.553	2.313	30	40	GEEB	
CN(C(=O)c1cc(Br)cs1)C1CN(c2nccnc2C#N)C1	1776007716	AUZDDBMVZFNCBO-UHFFFAOYSA-N	378.255	2.133	30	40	GEEB	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1O	951788	QNPPHTAHFQCILK-HNNXBMFYSA-N	397.431	2.368	30	40	GEEB	
CCOC(=O)c1sc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)nc1C	20007975	KXOYGSRKPCWYHF-UHFFFAOYSA-N	388.449	2.376	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507506	GCTMNZSMXOAZLM-IUTYPILCSA-N	384.498	2.265	30	40	GEEB	
COc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	103729950	FMJRVLCLDQSRMQ-AYGAQVIVSA-N	382.507	2.343	30	40	GEEB	
COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(Br)c1O	3543717	UAYIYPULTASYHN-RDFMZFSFSA-N	381.178	2.392	30	40	GEEB	
CN1C(=O)C[C@H](C(=O)O)S/C1=N\c1ccc(I)cc1	4690462	PNNCYWFFCBOEME-USPJWIJHSA-N	390.202	2.327	30	40	GEEB	
N#Cc1ccnc(N2CCN(CC(=O)Nc3ccccc3OC(F)F)CC2)c1	12907091	YYZFVKCNPZVXFT-UHFFFAOYSA-N	387.390	2.315	30	40	GEEB	
CS(=O)(=O)CCNC(=O)Nc1cccc(COc2ccc(CC#N)cc2)c1	58009042	ZCRPKASBGYDYFH-UHFFFAOYSA-N	387.461	2.498	30	40	GEEB	
CN(C)CCN1CCC[C@@]2(C[C@H]3CC[C@H]2N3C(=O)c2ccc(C#N)cc2)C1=O	306136413	PSRCNYFRXWPPRM-KNKQGSTJSA-N	380.492	2.106	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(OC)c2)C1=O	408534060	KZRKWGGGGKZACF-OAHLLOKOSA-N	395.371	2.083	30	40	GEEB	
CCN1C(=O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)SC1=S	409145689	JBOSMIDSBLOOED-LCYFTJDESA-N	399.519	2.176	30	40	GEEB	
COCCn1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2ccccc2c1=O	2637807	ROFFMEUUNIRQGL-IBGZPJMESA-N	388.493	2.189	30	40	GEEB	
N#Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1	7007465	WWEAYRNSJIWGGW-SFHVURJKSA-N	382.441	2.277	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1F	13724526	UWWHVVHUVKAZHG-QGZVFWFLSA-N	386.427	2.306	30	40	GEEB	
Cc1c(C#N)c(NC(=O)CN2CCC(C(N)=O)CC2)n(-c2ccccc2)c1C	29121322	RLCGPJKAZLPGOC-UHFFFAOYSA-N	379.464	2.102	30	40	GEEB	
O=C1[C@@H](N2CCN(CC#Cc3ccc(F)cc3)CC2)CCCN1CC(F)(F)F	95999544	BQLSMTCFEWMKCR-SFHVURJKSA-N	397.416	2.348	30	40	GEEB	
C=C(C)C(=O)C[C@H](O)COc1ccc(OC[C@H](O)CC(=O)C(=C)C)cc1OC	627276198	BTGVBZJKBXKLGP-CVEARBPZSA-N	392.448	2.245	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/c3cccc([N+](=O)[O-])c3)C2=O)cc1	4738592	NUOKYAZGDWFGOE-RPJLVFAOSA-N	382.332	2.205	30	40	GEEB	
N#CCCn1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c2ccccc21	5280390	PDKFWHOPLBFHGH-UHFFFAOYSA-N	392.415	2.471	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@H](C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2	12086376	IVCMSQABBJMURS-OYHNWAKOSA-N	382.460	2.320	30	40	GEEB	
COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3c(C(N)=O)cnn32)cc1OC	40283883	NTOSXZZPCSXOEY-GOSISDBHSA-N	398.419	2.030	30	40	GEEB	
CCOC(=O)[C@]1(C)/C(=N/Nc2ccccc2OC)C(=O)C(=O)N1c1ccccc1	100085455	NGWLTDNOJSWSBD-XJQMLFBMSA-N	395.415	2.401	30	40	GEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1	13688176	CTKPDVNALASOLQ-QGZVFWFLSA-N	386.452	2.160	30	40	GEEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101265713	CQUAAHWMEOWMQJ-MPOGACDISA-N	380.491	2.147	30	40	GEEB	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CC#N)cc2)cc1F	225108282	HRXFZWOOZLKXLA-UHFFFAOYSA-N	378.381	2.180	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1c[nH]c2ccccc12	408708722	LMQHIPYHOMAERW-UHFFFAOYSA-N	390.443	2.381	30	40	GEEB	
C=CCCC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1	1775973298	LZDCEOBFJLEVII-UHFFFAOYSA-N	377.452	2.191	30	40	GEEB	
N#Cc1ccccc1CS(=O)(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1	7325509	RYVZHYOFWQLYRM-QGZVFWFLSA-N	399.472	2.409	30	40	GEEB	
O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)NCc1ccc(Cl)cc1	8513840	JIFUZRQIIZAZFB-KGLIPLIRSA-N	381.885	2.113	30	40	GEEB	
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32508394	JWQWPWIWYRCKMJ-HJUNTIBCSA-N	382.507	2.343	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cn2ccccc2n1	35361652	DMPDUMONRPUTIC-UHFFFAOYSA-N	383.433	2.057	30	40	GEEB	
COc1ccccc1OCC#CCNS(=O)(=O)c1cc(C)ccc1OC	90610432	DTAHLJXLECNCCK-UHFFFAOYSA-N	375.446	2.373	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1[N+](=O)[O-]	2288907	HLUBKXCMHQQNPJ-HNNXBMFYSA-N	388.376	2.076	30	40	GEEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1	6562863	TYLTWFDBNDVDPG-LJQANCHMSA-N	394.427	2.410	30	40	GEEB	
COC[C@H](C)N1CCN([C@@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1	72308093	GQAFRJMSSXLLIF-IRXDYDNUSA-N	376.476	2.113	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCSCC2)cc1	253404056	QUSIGOBAJHLUIA-INIZCTEOSA-N	377.491	2.220	30	40	GEEB	
CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCC(N)=O	409213468	VULSDDFKIREDOK-RMORIDSASA-N	397.435	2.117	30	40	GEEB	
C=CCO[C@H]1[C@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]12	4100811	DPWZGYIZQCRJHC-ZZAJFKAYSA-N	390.476	2.323	30	40	GEEB	
O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nnc(/N=C(\O)C(F)(F)F)s2)C1	33434163	DRJXQSSBKHMMPW-BDAKNGLRSA-N	385.371	2.474	30	40	GEEB	
N#Cc1cccnc1NCCNC(=O)COc1ccc(Br)cc1	47252926	NAWRJJMKWMYASE-UHFFFAOYSA-N	375.226	2.323	30	40	GEEB	
CSc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	59514521	NBYFQHLMFIGXNL-XSFVSMFZSA-N	399.524	2.476	30	40	GEEB	
C#CCOc1ccccc1CN(C)C(=O)NCc1c(C)nn(CCOC)c1C	72270195	XEXXZOKETRBZIE-UHFFFAOYSA-N	384.480	2.500	30	40	GEEB	
Cn1c(=O)c(C2=NNC(=O)/C2=N\Nc2cccc(Cl)c2)c(O)c2ccccc21	100353798	ZCFJUZVJKPXZOU-UHFFFAOYSA-N	395.806	2.200	30	40	GEEB	
N=C(N/N=C/c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O	102128593	OBCKUDFIANPTOG-CTJICSLTSA-N	396.428	2.339	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	105350171	PGUYIOUTQNSYBR-KRKRWNIXSA-N	395.550	2.400	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccco2)[C@H](c2ccccc2Cl)n2nnnc2N1	10232461	KZDOPUNMVUDDQP-AWEZNQCLSA-N	385.767	2.244	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(OC)c2)n(C)c1=O	12374035	VJWHRHHTJNDOOW-CQSZACIVSA-N	395.463	2.269	30	40	GEEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2cccc3ccccc23)c1	12774787	OUGHHTKRUPCICO-QGZVFWFLSA-N	378.384	2.100	30	40	GEEB	
COc1ccc(/C=N\N2CCN(/N=C/c3ccc(OC)c(O)c3)CC2)cc1O	17422583	QSRJXVLROCRHJY-VOKWCDJLSA-N	384.436	2.101	30	40	GEEB	
Cc1c(CCC(=O)N2CCN(C)CC2)c(O)n2c(nc3ccccc32)c1C#N	20426484	IUYVGYGBNABUCG-UHFFFAOYSA-N	377.448	2.080	30	40	GEEB	
CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCC#N)nnc12	23126244	JLRXZBJLJJGQGA-UHFFFAOYSA-N	398.492	2.454	30	40	GEEB	
C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)C1=O	58438715	VMKWFTYYSHIAFI-IBGZPJMESA-N	391.427	2.177	30	40	GEEB	
C=CCn1c(=O)c(C(=O)NCc2ccco2)c(O)c2cc(OC)c(OC)cc21	100643339	KZZQZPOMHROTGV-UHFFFAOYSA-N	384.388	2.433	30	40	GEEB	
C#CCOc1ccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc1OC	100765520	XTCGLBBQXATSQB-QZTJIDSGSA-N	381.476	2.455	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(O)nc3ccccc23)C1	225485997	CNVYFHRWMNNCCU-ZDUSSCGKSA-N	375.388	2.286	30	40	GEEB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	226087658	VTIQLMFFODTQTK-UHFFFAOYSA-N	387.461	2.457	30	40	GEEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1	409344029	JOIQOXKOSHCNHU-CYBMUJFWSA-N	381.388	2.315	30	40	GEEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)ccc1O	2481493	HSJTZQRWWFCFPX-SFHVURJKSA-N	383.400	2.362	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	5302566	TVQWRDBNLYKNQK-XMFPMMMJSA-N	396.534	2.338	30	40	GEEB	
Cc1cccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1C	6090325	HTSOPLVEIWYVCD-PGMHBOJBSA-N	396.432	2.470	30	40	GEEB	
C=CCOc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C	13116292	LGCAQSHWZDOOHY-UHFFFAOYSA-N	395.246	2.354	30	40	GEEB	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)=O)cc1	20503940	FXYDKLZRIUEGDD-IRFCIJBXSA-N	382.508	2.286	30	40	GEEB	biogenic,in-vitro
N#Cc1cccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)c1	57507486	JYGYPSBKMIVCAY-UHFFFAOYSA-N	385.387	2.145	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	6415395	YYZXYYHUGHQGHI-CXSFZGCWSA-N	394.483	2.120	30	40	GEEB	in-vitro
C=CCSc1nnc(NC(=O)CCNS(=O)(=O)c2ccccc2)s1	6588902	UCPRHIJPUZLWGC-UHFFFAOYSA-N	384.508	2.123	30	40	GEEB	
Cc1ccc(NC(=O)C[C@@H]2C(=O)N3CCNC3=C2C(=O)c2ccccc2)cc1	6936074	KRGKUSGRTISTKY-KRWDZBQOSA-N	375.428	2.480	30	40	GEEB	
C[C@H]1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)c(C(F)(F)F)c2C1	8382625	WFZYCKQTMOLOHC-QMMMGPOBSA-N	387.383	2.390	30	40	GEEB	
COc1ccc(-n2nnnc2C/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	8648630	SQDCUOHVUVKVGU-RQZCQDPDSA-N	398.339	2.128	30	40	GEEB	
CN(Cc1c(F)cccc1Cl)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O	19229800	JDLSHYWQQCRPRB-UHFFFAOYSA-N	378.747	2.079	30	40	GEEB	
COc1cc2[nH]c3c(=O)n(/N=C/c4cccc(F)c4)c(=O)[nH]c3c2cc1OC	9012265	DMQJFNJKMFIAHN-ZVBGSRNCSA-N	382.351	2.210	30	40	GEEB	
C=CCn1c(=O)/c(=C\c2ccco2)s/c1=C(\C#N)C(=O)c1ccccc1F	104740325	MWKQKQJLTKHQDT-IXKPFFITSA-N	380.400	2.214	30	40	GEEB	
CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@H]1[C@@H](N(C)C)[C@H]2CC[C@@]1(C)C2(C)C	245240377	POZMUPUNEIKAIE-PWAOUJBFSA-N	383.553	2.313	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)cc1	695483	IDYIPKAHDXOUHI-RGVLZGJSSA-N	382.424	2.213	30	40	GEEB	
CCC(/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)CC	4871927	TUUWCRCTWWWDPW-QGOAFFKASA-N	398.554	2.416	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5324164	PGPFCWYLJXFZCM-MCYOWCNASA-N	384.498	2.469	30	40	GEEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC)c1ccccc12	9926755	LCWMYSYUXSNSNZ-NRFANRHFSA-N	382.416	2.062	30	40	GEEB	
O=[N+]([O-])c1cccc(/C(O)=N/c2nnc(S(=O)(=O)N3CCCCC3)s2)c1	20486141	CJXGAFOMRIEIIY-UHFFFAOYSA-N	397.438	2.257	30	40	GEEB	
COC(=O)c1cccc(OCCN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1	60086116	SGOPENPIQJJFOW-NRFANRHFSA-N	393.399	2.191	30	40	GEEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314135	DRJLSAQNUJGWNJ-VTNSMKTPSA-N	384.498	2.469	30	40	GEEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409403291	HTJFPQLVPMLHQK-YOQCSXPPSA-N	382.416	2.158	30	40	GEEB	
CCOC(=O)[C@@H](C)Oc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409404050	JXDBCJHNWSSIMX-YOQCSXPPSA-N	382.416	2.158	30	40	GEEB	
CC(=O)N1CC[C@H](CN(C)C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C1	571174226	HETCPIGVIFAMOZ-QGZVFWFLSA-N	386.471	2.241	30	40	GEEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C[C@H](O)COc1ccc(C#N)cc1)C2=O	8395397	ZKARIUKMRYBMDJ-IVZHQMGZSA-N	385.464	2.435	30	40	GEEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2nccnc2N)n(-c2ccccc2)c1C	12522406	ZZXURXVRLLNRED-UHFFFAOYSA-N	390.403	2.134	30	40	GEEB	
CCCOC1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC(=O)C=C1C	16807598	IBWLHHNOBJVAEN-UHFFFAOYSA-N	380.422	2.471	30	40	GEEB	
C=C(C)CN(CC)C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(NC(C)=O)(C3)C1)C2	20975913	AIDFTNFNNFLCOL-AGXSTUJCSA-N	376.497	2.429	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	36638732	IQPWPIBQQONSPO-HZFKJDQGSA-N	384.498	2.469	30	40	GEEB	
COC(=O)C1=C([C@H]2C(=O)c3ccccc3C(=O)[C@H]2OC(C)=O)C(=O)CC(C)(C)C1	255189026	NGNBLQKUZJRKOO-PXNSSMCTSA-N	398.411	2.472	30	40	GEEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl	870911	RFFFLPMGVGYHSH-QGZVFWFLSA-N	378.856	2.347	30	40	GEEB	
Cc1cc(=O)oc2cc(OC/C(O)=N/CCN3CCOCC3)c(Cl)cc12	20547842	MQNVGVZVOGKFKF-UHFFFAOYSA-N	380.828	2.422	30	40	GEEB	
COc1cccc(N2C(=O)NC(=O)[C@H](/C=N/Cc3ccccc3OC)C2=O)c1	408538152	YWRWPVQYOOXPFE-GKXUUXLPSA-N	381.388	2.174	30	40	GEEB	
CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421107	RFBGNBPGHUQUJY-ZDUSSCGKSA-N	390.465	2.445	30	40	GEEB	
C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1	409002875	BZRDTZYNHGFAFS-UHFFFAOYSA-N	396.509	2.329	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(-c4cccnc4)n3)CC1)CCOC2	2298078358	MBRNXQQXTFCVRE-UHFFFAOYSA-N	399.458	2.205	30	40	GEEB	
COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)nc2O)cc1OC	8691586	CMPAUHRNQHFETD-KEBDBYFISA-N	397.391	2.042	30	40	GEEB	
N#CC1(NC(=O)COC(=O)CCNC(=O)/C=C/c2ccccc2)CCCCCC1	24829441	VEHSKGMDMIBKHE-ZHACJKMWSA-N	397.475	2.482	30	40	GEEB	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N/C(=C\c4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	100006391	SPWSUFUPTSJWNG-ODZIMVISSA-N	389.459	2.383	30	40	GEEB	in-vitro
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)N[C@H]2CCN(C3CCC3)C2=O)n1	599769807	AMUCLLRUTPYZOO-HNNXBMFYSA-N	398.854	2.672	30	40	GEEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC1(C#N)CCCCC1	7985662	FXSXGYSVWYOCPZ-CQSZACIVSA-N	382.420	2.427	30	40	GEEB	
O=C(COc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1)N1CCOCC1	13564543	CLWREQJWJFJADK-UDWIEESQSA-N	385.376	2.289	30	40	GEEB	
Cc1nc(/N=C(\O)CN2CCC[C@H]2Cn2cccn2)sc1C(=O)N(C)C	19656804	HIFSMMSCPVPVEX-ZDUSSCGKSA-N	376.486	2.102	30	40	GEEB	
COc1ccc(N[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1NS(C)(=O)=O	32771545	GHTREHCRBIPOJH-LBPRGKRZSA-N	388.449	2.377	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1n[nH]c2ccccc12	34858787	SIILZWMBXDMAMT-UHFFFAOYSA-N	383.433	2.286	30	40	GEEB	
CS[C@@H]1C(C(=O)c2ccccc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716349	DALKWEUJFQTUQI-BFUOFWGJSA-N	375.446	2.351	30	40	GEEB	
N=C(N/N=C\c1ccc([N+](=O)[O-])cc1)C(=N)N/N=C/c1ccc([N+](=O)[O-])cc1	104369745	LAIMSBXSEHDVCL-KFSYKRRRSA-N	382.340	2.005	30	40	GEEB	
COc1ccc(CCNC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1	225489066	QHIRBQRIRFMMPQ-QGZVFWFLSA-N	381.436	2.152	30	40	GEEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nnnn1Cc1ccccc1	14678539	HMTDVAOFTUJNLL-UHFFFAOYSA-N	382.449	2.349	30	40	GEEB	
COc1ccc(S(=O)(=O)/N=C(\O)c2ccc3c(c2)NC(=O)CS3)cc1	48580852	XOTOCGDWGYEDFQ-UHFFFAOYSA-N	378.431	2.433	30	40	GEEB	
CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1c(F)cc(C#N)cc1F	79098253	WYRFTIWALGOYNF-UHFFFAOYSA-N	399.444	2.225	30	40	GEEB	
CCCS(=O)(=O)OCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	226859257	RJRIIMKKNVPFDZ-UHFFFAOYSA-N	392.389	2.100	30	40	GEEB	
CN1CC[C@@H](CNC(=O)N2CCC(Oc3ccc(C#N)cc3F)CC2)CC1=O	573201362	OWKFOGWULPKHCS-OAHLLOKOSA-N	388.443	2.119	30	40	GEEB	
CS(=O)(=O)NC1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1	8768130	BXIKJCPVFIRMJX-UHFFFAOYSA-N	382.485	2.240	30	40	GEEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	8777485	CRMYAVDAAKVPSF-HNNXBMFYSA-N	393.428	2.203	30	40	GEEB	
N#Cc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1	11227900	ZOMCTSOFQBWTME-UHFFFAOYSA-N	375.475	2.203	30	40	GEEB	
CN(CC(=O)N[C@@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccc(C#N)cc1	13012964	PICBMCFVCHBUMJ-FQEVSTJZSA-N	383.473	2.446	30	40	GEEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc3c(cc1Br)OCO3)[C@H]1C=C[C@H]2C1	103928744	UMEFJSKNBIOCMC-ZLRZKVHVSA-N	389.205	2.319	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1	4334024	IOBYKEWSHYWCSZ-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
Cc1ccc(-n2nc(C)cc2NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1	12949547	JDZAYXNPOJYNOB-UHFFFAOYSA-N	376.420	2.173	30	40	GEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4n3C)CC2)o1	31917000	YQWCNNREBKWVSK-UHFFFAOYSA-N	396.476	2.182	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	36638613	NKGOSEGNIYKFPW-XGAHPMEVSA-N	382.507	2.343	30	40	GEEB	
N#Cc1cccc(S(=O)(=O)N[C@@H]2CS(=O)(=O)c3ccccc32)c1Cl	1621945904	CSNKFECMTFJXKT-GFCCVEGCSA-N	382.850	2.019	30	40	GEEB	
COc1ccc(CCN[C@H](CC(=O)Nc2ccccc2C#N)C(=O)O)cc1OC	5258625	TVWKUQRMDJCXNQ-QGZVFWFLSA-N	397.431	2.190	30	40	GEEB	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C	8724576	OQUMPFIEEVBXQJ-HNNXBMFYSA-N	392.463	2.196	30	40	GEEB	
O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1N1CCN(Cc2ccccc2)CC1	55183033	PLZMUNGGLHLHHW-YDZHTSKRSA-N	391.435	2.391	30	40	GEEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1	409344032	JOIQOXKOSHCNHU-ZDUSSCGKSA-N	381.388	2.315	30	40	GEEB	
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1O	951787	QNPPHTAHFQCILK-OAHLLOKOSA-N	397.431	2.368	30	40	GEEB	
Oc1c(I)cc(Br)cc1/C=N/n1cnnc1	1092690	IXBSEBLHOXMATO-LZWSPWQCSA-N	392.982	2.233	30	40	GEEB	
N#Cc1ccsc1NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O	16616842	GTEIAWWHWVTUSQ-IBGZPJMESA-N	380.429	2.342	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	100937588	PZKJVQWMIJXSJO-AAGTZJIKSA-N	376.862	2.491	30	40	GEEB	
C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C	8724575	OQUMPFIEEVBXQJ-OAHLLOKOSA-N	392.463	2.196	30	40	GEEB	
N#Cc1cc2cc3c(cc2nc1NCCNS(=O)(=O)c1ccccc1)OCO3	35312145	QJUVFKTZFJXCEH-UHFFFAOYSA-N	396.428	2.226	30	40	GEEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2S(=O)(=O)CC)c1	59898662	RWYAILXIOIKWPV-UHFFFAOYSA-N	384.457	2.172	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1F	102737623	BKHDVAMHLVVYCP-GHNGSUTGSA-N	399.422	2.213	30	40	GEEB	
C#CCOc1ccccc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	107935955	JXMBJMBTABVSIB-PTNGSMBKSA-N	380.356	2.171	30	40	GEEB	
C[C@@H](C(=O)O)n1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409410112	YYFXIDCHPUCKRB-HHDFAXHISA-N	377.400	2.428	30	40	GEEB	
N#Cc1ccc(N2C[C@@]3(CCN(C(=O)Cc4ccc(F)cn4)C3)CC2=O)cc1	1565543126	ZBPHCMVISZCFAP-NRFANRHFSA-N	378.407	2.290	30	40	GEEB	
CN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]2O1	1565549231	SHQIPXMOOZCVLA-UHOSZYNNSA-N	396.491	2.130	30	40	GEEB	
CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O)C1(C#N)CCCCC1	8548234	PATUVMMSOWXJHT-LJQANCHMSA-N	386.427	2.278	30	40	GEEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1	102752420	FAUHLOKYIYUNTO-GROYHEBESA-N	386.452	2.003	30	40	GEEB	
CCOc1cc(/C=N/n2c(=O)[nH]c3c([nH]c4cc(OC)ccc43)c2=O)ccc1O	9331108	ZJSXDMYETGCBRD-UFFVCSGVSA-N	394.387	2.166	30	40	GEEB	
Oc1c(I)cc(Br)cc1C=Nn1cnnc1	263627512	IXBSEBLHOXMATO-UHFFFAOYSA-N	392.982	2.233	30	40	GEEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	20358172	UNVPUHZRXIYYLI-TTYHFUOFSA-N	385.379	2.454	30	40	GEEB	
O=C1C[C@H]2[C@H]3[C@H]4[C@H]5[C@H](C=C[C@@H]5[C@@H]5/C(=N/NS(=O)(=O)c6ccccc6)C[C@@H]2[C@H]45)[C@H]13	104291326	UQMGUOLDODRTPZ-YKRBNMOPSA-N	394.496	2.470	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccco1	102893685	OTAATYXQDWBMHI-UYTDBDHRSA-N	391.807	2.364	30	40	GEEB	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)NC1=S	9109452	NEBBYAXOOGYDDZ-UVTDQMKNSA-N	382.397	2.458	30	40	GEEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408532501	IHBYNKRWMCNONO-GMZLATJGSA-N	385.420	2.289	30	40	GEEB	
NC(=S)N/N=C/c1ccc(OC(=O)c2ccco2)cc1OC(=O)c1ccco1	3206473	XHCOTXYPXKEMKB-KEBDBYFISA-N	399.384	2.478	30	40	GEEB	
COc1ccc2cc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c(Cl)nc2c1	6851449	WJBHKMBEUCHPIO-UHFFFAOYSA-N	382.807	2.086	30	40	GEEB	
CN1CCN(CC#CCOC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	1889098148	BVHCUGADRHKVHD-UHFFFAOYSA-N	396.457	2.337	30	40	GEEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cs1	10134043	UUVZUGPQMIQRMU-LLVKDONJSA-N	389.433	2.331	30	40	GEEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1	8299614	JJMFDTCEBJBJFZ-SUMDDJOVSA-N	381.480	2.006	30	40	GEEB	biogenic,in-vitro
Cc1ccc(C(=O)N[C@]2(C#N)CCSC2)cc1S(=O)(=O)N1CCCCC1	84189984	XYIWHTBQCVGVLV-SFHVURJKSA-N	393.534	2.299	30	40	GEEB	
CCOC(=O)[C@@H](C)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409401039	AAJRGFRUCIVILZ-ZCHQSPEWSA-N	382.416	2.158	30	40	GEEB	
C=C1[C@H](O)[C@@H]2O[C@]2(C[C@@H]2C(C)=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)[C@H](O)[C@@H]1O	35456072	DXQHDILKRYSUPK-KTMTZLQISA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
O=[N+]([O-])c1cccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	15223441	LUMIJHFSIDYNQM-UNOMPAQXSA-N	398.427	2.132	30	40	GEEB	
CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C(C)C)C2=O)cc1	7126784	GEWAREBGAXCMSL-NHCUHLMSSA-N	384.480	2.461	30	40	GEEB	
O=C1C(=O)N(CCCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102879980	TYECUXAUQVIGTE-GROYHEBESA-N	382.372	2.399	30	40	GEEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1O	2737367	LVNZOOHJTDVRHV-CXUHLZMHSA-N	385.239	2.476	30	40	GEEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc2c(c1)OCO2	3766441	VNKYYWXEQZHMKJ-IEJURRBGSA-N	393.395	2.386	30	40	GEEB	
C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O	9013685	KHUFBDBKIUXFJM-OXQOHEQNSA-N	398.419	2.151	30	40	GEEB	
C#CCOc1c(CC=C)cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc1OC	4705567	WWIXHWAGUJUSNC-OEAKJJBVSA-N	389.411	2.321	30	40	GEEB	
COc1cccc(-c2ccc(=O)n(C/C(O)=N/c3nc(C(F)(F)F)n[nH]3)n2)c1	95473839	AIUOULFLUSGKAI-UHFFFAOYSA-N	394.313	2.344	30	40	GEEB	
CN(C)CCn1cc(C(=O)NCCNc2ncccc2C#N)c2ccccc21	58421055	IYJSRIJUNHQXKM-UHFFFAOYSA-N	376.464	2.311	30	40	GEEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[C@@H](O)C(=O)O	1569992592	XRKTYJYKLZKYJU-PUFYUQCQSA-N	390.476	2.120	30	40	GEEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	13520176	ZCAYUOKEIPMTMF-PPUNREKOSA-N	376.493	2.028	30	40	GEEB	biogenic
O=C(O)c1ccc(/C=N/N2CCN(/N=C/c3ccc(C(=O)O)cc3)CC2)cc1	1700698	RXYHQZINPHMWQQ-JFMUQQRKSA-N	380.404	2.069	30	40	GEEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CC)o2)cc1	2720159	HWZOZFASMCJUTP-UHFFFAOYSA-N	376.438	2.247	30	40	GEEB	
CNc1oc(-c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nc1C#N	13728951	JJQKAYMDMPWRLB-UHFFFAOYSA-N	376.438	2.438	30	40	GEEB	
N#CCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1	16250586	YKBZKAJSFZRSRZ-UHFFFAOYSA-N	382.376	2.394	30	40	GEEB	
CC1=C(C(=O)OCCC#N)C(c2cccnc2)C(C(=O)OCCC#N)=C(C)N1	33693979	DLFXZQZXNRCCAH-UHFFFAOYSA-N	380.404	2.230	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@@H](C(=O)c3ccccc3)[C@]12C#N	100242305	BFPCQEWUBCLBIQ-QRQLOZEOSA-N	392.419	2.368	30	40	GEEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	408535938	PDTFZBUGXVWTMI-CYBMUJFWSA-N	397.387	2.314	30	40	GEEB	
O=C(O)COc1ccc2ccccc2c1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406075	JJTINEXTTYDOTQ-WZBLMQSHSA-N	390.395	2.444	30	40	GEEB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1C#N	4180300	IPCCPGBCWYDVSF-UHFFFAOYSA-N	393.424	2.060	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)=O)cc1	4295667	RMRNPHQJIWMPGA-MPOGACDISA-N	380.491	2.291	30	40	GEEB	
Cc1cccc(N2C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC2=O)c1C	5879111	QVVFJBHSVDOEHI-IERDGZPVSA-N	385.464	2.254	30	40	GEEB	
CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9359368	RJBRSHABYABIHI-GOSISDBHSA-N	385.416	2.429	30	40	GEEB	
CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N	12421104	FUBMEIINFCNIFC-UHFFFAOYSA-N	390.465	2.302	30	40	GEEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cc(OC)c(O)c(OC)c1	44921550	HQZKWOOGKOSJHB-QGZVFWFLSA-N	399.403	2.415	30	40	GEEB	
C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)c1cccc(OC)c1)C2	96229980	NISSCIKHLZNSFO-LJQANCHMSA-N	378.494	2.417	30	40	GEEB	
N#Cc1cnc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C2)c(Cl)c1	1166011722	YZZOFWWBKQWYDF-GJZGRUSLSA-N	388.880	2.364	30	40	GEEB	
O=C(C[n+]1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	4276757	BBCTXIFYRSMEHH-UHFFFAOYSA-N	395.361	2.250	30	40	GEEB	
COC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	4738555	ZSNMNYDUUSEGGT-SBUZPKSBSA-N	383.335	2.214	30	40	GEEB	
C[C@]12OC3=C(C(=O)CCC3)[C@@H](c3ccccc3)[C@H]1S(=O)(=O)C[C@@H]2[N+](=O)[O-]	5677155	PCUWLUHNCMDTPV-BURFUSLBSA-N	377.418	2.009	30	40	GEEB	
CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1	7130572	CCVKDTMILIYICN-SFHVURJKSA-N	384.457	2.250	30	40	GEEB	
C=CCNC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C	9339067	OFQGJXJUYUMUCO-UHFFFAOYSA-N	395.525	2.363	30	40	GEEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(F)cc2F)cc1	32908558	QFRQSIKXDSDQGD-UHFFFAOYSA-N	378.400	2.149	30	40	GEEB	
C(=N\n1cnnc1N/N=C/c1ccc2c(c1)OCO2)\c1ccc2c(c1)OCO2	35110350	KHCUYEADRYFAAE-XQYLSFQXSA-N	378.348	2.064	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408534128	LKAPVJNTNYVVDU-OAHLLOKOSA-N	379.372	2.383	30	40	GEEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nc1N	4815251	LSMIVZIEBTVEFH-UHFFFAOYSA-N	387.808	2.490	30	40	GEEB	
C=CCS(=O)(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)C1	19574970	AUXCNLRKUHPVCR-NTZNESFSSA-N	378.420	2.496	30	40	GEEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc([N+](=O)[O-])c1O	100300644	HGHIZIFUXFKANL-IPCQOVDGSA-N	397.387	2.086	30	40	GEEB	
Cc1nn(CC(F)(F)F)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)[nH]1	507619148	JYQXOFAPDHGDCK-AWEZNQCLSA-N	381.358	2.476	30	40	GEEB	
N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)Cc2cccc(F)c2F)C3)nc1	585109067	RUEGOAURZAZMJD-IERDGZPVSA-N	399.397	2.328	30	40	GEEB	
Cc1nc2ccc(N3CCN(c4nc5c(cc4C#N)COCC5)CC3)nn2c1C	2087044162	XVZVHJKGHCOJDC-UHFFFAOYSA-N	389.463	2.012	30	40	GEEB	
COc1ccc(NC(=O)CN(C)CC(=O)N(C)C2(C#N)CCC(C)CC2)cc1	7985556	VJJHKSGQGWXRRS-UHFFFAOYSA-N	386.496	2.496	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F	70636539	YQYHLPBIWGMHKR-QGZVFWFLSA-N	377.322	2.063	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)n1	102743552	DKMLIMBDZXKGEY-WOOAAIBNSA-N	394.475	2.467	30	40	GEEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1Br	408590191	NZYMEVPCAPQMOV-FRQHFTANSA-N	390.193	2.498	30	40	GEEB	
CCn1c([C@@H](C#N)c2cnn(CC(=O)OC)c(=O)c2Cl)nc2ccccc21	26511205	ICYXWZFAENQSHH-NSHDSACASA-N	385.811	2.095	30	40	GEEB	
COc1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1	2287952	VCLHJEDBKOYADK-UHFFFAOYSA-N	386.415	2.477	30	40	GEEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)c1	5799844	RJVBZLALSQCCHQ-WOOAAIBNSA-N	395.459	2.464	30	40	GEEB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)COc1ccc(C#N)cc1	8010251	MLBDZVNUHQCITH-UHFFFAOYSA-N	393.399	2.244	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccnc1	5100574	KLQHNGPZIQSQIE-UHFFFAOYSA-N	394.460	2.356	30	40	GEEB	
C=CCn1c(=O)/c(=C/c2cccs2)s/c1=C(\C#N)C(=O)NC1CCCCC1	2636137	CZEBERWEZADDKV-LJXPKCHNSA-N	399.541	2.109	30	40	GEEB	
C=CCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1	8271308	JAFPNKDLNRCNIW-OAHLLOKOSA-N	386.477	2.025	30	40	GEEB	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC	107699194	AOIQQFOJWOGMDZ-UHFFFAOYSA-N	388.489	2.497	30	40	GEEB	
O=C1CSC(=S)N1/N=C/c1ccc(O)c(I)c1	409342050	BFJWTRDNRVPEPA-UUILKARUSA-N	378.216	2.191	30	40	GEEB	
N#Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2N)cc1	12977531	WMLPJDUSFZNYAS-UHFFFAOYSA-N	398.423	2.312	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21	101317092	IRLMFWJWLVIJQL-MYDZZUQKSA-N	391.518	2.326	30	40	GEEB	
N=C(N/N=C\c1cccc([N+](=O)[O-])c1)C(=N)N/N=C/c1cccc([N+](=O)[O-])c1	104369026	CSHXMCLBPGZPCS-KFSYKRRRSA-N	382.340	2.005	30	40	GEEB	
C[C@@H]1C[C@@]2(O)[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)CO	118926418	JXAZHECZQDQNMT-HRPUJNSKSA-N	394.483	2.120	30	40	GEEB	
COc1ccc(CCN[C@@H](CC(=O)Nc2ccccc2C#N)C(=O)O)cc1OC	5258624	TVWKUQRMDJCXNQ-KRWDZBQOSA-N	397.431	2.190	30	40	GEEB	
C=CCN1C(=O)/C(=C/Nc2ccc(Cc3ccncc3)cc2)C(=O)NC1=S	13165832	UTFGRBFCIFXZRH-GHRIWEEISA-N	378.457	2.398	30	40	GEEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1	13736049	SJCHNLPJPJQIGM-GOSISDBHSA-N	398.463	2.175	30	40	GEEB	
C=CCN1C(=O)[C@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	1300329	JAUXKXWDEVADKU-NRFANRHFSA-N	382.416	2.084	30	40	GEEB	
CC(=O)C1=C(O)C(=O)N(CCCNCCO)[C@H]1c1ccc(Cl)cc1Cl	20026949	YIGPLWPKNIOTKS-HNNXBMFYSA-N	387.263	2.250	30	40	GEEB	
N#CCCN(C(=O)CCC(=O)N[C@@H]1CCO[C@]2(CCOC2)C1)c1ccccc1	95457950	ZXCPZELCTOIEEJ-DYESRHJHSA-N	385.464	2.168	30	40	GEEB	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	97492625	ZCAYUOKEIPMTMF-FUFXRNRPSA-N	376.493	2.028	30	40	GEEB	
O/N=C\c1cc(I)c(O)c(I)c1	100468273	HKHJNPNVZZAURN-KMKOMSMNSA-N	388.930	2.410	30	40	GEEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H]2c3ccccc3[C@H]1[C@]2(C#N)C(=O)OC(C)C	100644202	KCHZVYZMEQRWBB-CRKCHWSSSA-N	399.399	2.117	30	40	GEEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	169683013	OXCJKVDMUSIPEM-VFYAAFDOSA-N	396.184	2.415	30	40	GEEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408812455	WPEWZPQQYJTDIN-LFIBNONCSA-N	391.339	2.273	30	40	GEEB	
C[C]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	1560407654	ZGKDBKUOPNYPMZ-RBKZJGKHSA-N	395.422	2.325	30	40	GEEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC3=NC(=O)CS3)cc2)cc1	4589937	OVDYSETYMAUYRV-VCHYOVAHSA-N	389.458	2.316	30	40	GEEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2cccc(OC(F)(F)C(F)F)c2)NC1=O	6241224	RFAGTWMNHFZCNL-JOHFULMTSA-N	393.318	2.320	30	40	GEEB	
CCCn1c(N/N=C/c2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	12558797	HUKDDDNXIMMZBO-UFWORHAWSA-N	378.795	2.072	30	40	GEEB	
CN(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1	21134504	HCHUEZSYPWOVAM-UHFFFAOYSA-N	393.443	2.488	30	40	GEEB	
COc1ccccc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	32504829	QDGLJEMLFNAXMD-MAYDYTAKSA-N	382.507	2.343	30	40	GEEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)Nc2snc(C)c2C(=O)OC)c1	56334036	BKDYKYVXBDZCTR-UHFFFAOYSA-N	386.433	2.322	30	40	GEEB	
CC(=O)Nc1ccc([C@@H](O)/C(=N\N)c2nc3ccc(Cl)cc3nc2O)cc1	104296427	WRGNQKACZMRGKU-WMWHPZEKSA-N	385.811	2.344	30	40	GEEB	
C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]12	118917761	UPQZFJLURANFLH-ZFBRXEBUSA-N	376.493	2.028	30	40	GEEB	
Cc1noc(C)c1CN1C[C@]2(COCCN(Cc3ccc(C#N)cc3)C2)CC1=O	585104531	PCBSEFXLIBQLMN-QFIPXVFZSA-N	394.475	2.414	30	40	GEEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	847091	HCFFZMJZKNOZKB-SFHVURJKSA-N	385.420	2.275	30	40	GEEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1O	3474105	OCDAZCSZPIPWHB-CXUHLZMHSA-N	385.239	2.476	30	40	GEEB	
COc1cccc(NC(=O)c2c(O)n(-c3cccc(OC)c3)n[n+]2CCC#N)c1	5274773	OTBQMHJXYINNKL-UHFFFAOYSA-O	394.411	2.049	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2	12086375	IVCMSQABBJMURS-IVZQSRNASA-N	382.460	2.320	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCSCC2)cc1	253404063	QUSIGOBAJHLUIA-MRXNPFEDSA-N	377.491	2.220	30	40	GEEB	
COc1ccc([C@@H]2NC3=C(CCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1	2254959	NZFBQAOSXCDGTK-DFQSSKMNSA-N	393.447	2.115	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2	5018746	PDYKCESWLXSGKS-UHFFFAOYSA-N	383.316	2.033	30	40	GEEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC#N	409402729	FYORRWTXEMGNTA-KUDNYVPYSA-N	385.807	2.392	30	40	GEEB	
C=CCNC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12	3259851	PSKKJJRJJPTKOB-UHFFFAOYSA-N	391.456	2.428	30	40	GEEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1	6057045	ZJGQDAOTMVKXTJ-UHFFFAOYSA-N	392.419	2.153	30	40	GEEB	
N#Cc1ccc(OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1	6654512	ZCDRYOBFGTUBDB-OAHLLOKOSA-N	395.440	2.325	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(C)cc2)n(C)c1=O	10335958	DHQOCAKYUJOTJX-UHFFFAOYSA-N	392.463	2.177	30	40	GEEB	
COCC/N=C(\S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	13477703	YYMZDSOVILERLB-UHFFFAOYSA-N	387.465	2.159	30	40	GEEB	aggregator
O=C(CN1CCCCC1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	16442060	FGRYZSXWGGJEDA-UHFFFAOYSA-N	392.525	2.362	30	40	GEEB	
O=C(C1=C(c2ccccc2)O[C@@]2(O)c3ccccc3C(=O)[C@]12O)C(F)(F)F	22017568	CEMSPYDXDYQIQD-MSOLQXFVSA-N	376.286	2.332	30	40	GEEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	218152822	CONRJKJBMFCFFL-CMKODMSKSA-N	399.424	2.428	30	40	GEEB	
C/C(Cl)=C\CN1C(=O)/C(=N\NC(N)=S)c2cc(Br)ccc21	4832582	OEDSJFNBVBUCDI-ZSEBEHPBSA-N	387.690	2.476	30	40	GEEB	
C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21	5350284	YIWIZSFQSPUNOM-NRFANRHFSA-N	392.503	2.275	30	40	GEEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(N)s2)n(C[C@@H]2CCCO2)c1C	8185461	ZGVMEQZRXBGJST-NSHDSACASA-N	392.510	2.320	30	40	GEEB	
C=CCN1C[C@@H](C(=O)N[C@@H]2CC(C)(C)Cc3nc(N4CCCC4)ncc32)CC1=O	12220973	PHPHOGVKLNGNIV-DOTOQJQBSA-N	397.523	2.241	30	40	GEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CC1	15894539	SOSRZSUIANZWSB-WWTZIWLLSA-N	388.873	2.491	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1	25060271	OLGZIDSTCXPLST-JOCHJYFZSA-N	399.491	2.407	30	40	GEEB	
C#CCNC(=O)CN1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1	40120739	FMFZKYUYJRTLRG-UHFFFAOYSA-N	398.488	2.190	30	40	GEEB	
O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)NO	90480082	POQJATZIAZBHDU-UHFFFAOYSA-N	389.256	2.150	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	251853920	NKGOSEGNIYKFPW-XPVSONQXSA-N	382.507	2.343	30	40	GEEB	
CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	4248262	JTHXZWYCALOCEE-INIZCTEOSA-N	394.475	2.340	30	40	GEEB	
C[C@@]1(C(=O)NCC#Cc2cccc(NS(C)(=O)=O)c2)CC1(Cl)Cl	48331796	MVDQWLDNWPCFAS-AWEZNQCLSA-N	375.277	2.110	30	40	GEEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc3c(c2)OCCO3)nc1	6830366	LYHWYHLSKPMYMA-UDWIEESQSA-N	390.465	2.329	30	40	GEEB	
COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1	7597294	SLZREPNELDYCHQ-UHFFFAOYSA-N	386.429	2.365	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)c(C)n1	13683895	QBVWIVCMIWCPTD-GOSISDBHSA-N	398.438	2.372	30	40	GEEB	
Cc1ccccc1/C=c1\sc(=C(C#N)C#N)n(Cc2ccc(F)cc2)c1=O	14874013	HQKHBTHNIZBATG-GRSHGNNSSA-N	375.428	2.432	30	40	GEEB	
CC(C)n1ccc(/C(O)=N/S(=O)(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1	89894087	FMNDGCRINLPQLM-GFCCVEGCSA-N	386.474	2.108	30	40	GEEB	
NC(=O)CCn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21	250535536	OOVRPMRLIBQGTN-IKOQTPDUSA-N	390.443	2.048	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2)Nc2nnnn21	1438442	NWHPULHYOVFBMK-MRXNPFEDSA-N	391.387	2.116	30	40	GEEB	
COc1ccc(C/C(O)=N/C2=NN3C(=NC(=O)C[C@H]3c3ccccc3)N2)cc1	2436287	YRBONTFFMREHKA-INIZCTEOSA-N	377.404	2.398	30	40	GEEB	
COC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	4738556	ZSNMNYDUUSEGGT-LKKXKRCMSA-N	383.335	2.214	30	40	GEEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(N)=O)cc3)C2=O)s1	6024757	NNAOGZZOXVXOEC-HTHNLPRBSA-N	388.474	2.382	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1	15609192	JGFRSTKGZRZDAL-UHFFFAOYSA-N	387.461	2.105	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	16741194	WZKHNUJEAGAYLU-MDXPNVGLSA-N	382.507	2.261	30	40	GEEB	
N#CCSc1ccccc1NC(=O)COC(=O)CN1CCCCCC1=O	5540112	CYRGGGROCRRPBS-UHFFFAOYSA-N	375.450	2.187	30	40	GEEB	
CCCOc1c(Br)cc(C=NNc2nncn2N)cc1OCC	5708146	MSIOGGCGGKTPLF-UHFFFAOYSA-N	383.250	2.388	30	40	GEEB	
N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)C(=O)[C@@H]1c1nc2ccccc2s1	5722314	ZEWKEPCUNIRPFL-JPHFOSBYSA-N	398.831	2.491	30	40	GEEB	
C#CCCN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1	58378015	WMZAFJWEOFZSBH-MDZDMXLPSA-N	379.504	2.106	30	40	GEEB	
CN1C(=O)/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)c2ccccc21	4700849	ZAVLSIINBHBOOT-ATVHPVEESA-N	385.445	2.472	30	40	GEEB	
NS(=O)(=O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	9662724	UGRLQKBPFRUTKM-AHEHSYJASA-N	391.365	2.262	30	40	GEEB	
C[C@H](COS(=O)(=O)Cc1ccccc1)OS(=O)(=O)Cc1ccccc1	100239637	XRRCUKFRPDTBPV-OAHLLOKOSA-N	384.475	2.468	30	40	GEEB	
C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)[C@@H]1C[C@H]2CC[C@H]1C2	109004780	CXUGMFGLTXNNSA-OAOQPFQOSA-N	375.494	2.265	30	40	GEEB	
CC(C)OC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409404473	LPIGPSKGTJJQDS-STEAMIEHSA-N	382.416	2.158	30	40	GEEB	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)N2C[C@@H]3[C@@H](C2)[C@H]2C=C[C@H]3O2)n1	580526955	XDCPWASVZCXLTH-MUIFIZLQSA-N	381.823	2.814	30	40	GEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)s1	4311904	NIASVLGXCXGFEI-HNNXBMFYSA-N	386.477	2.295	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1cc(C)ccc1OC	14162646	VIGLXGJWOCAULL-UHFFFAOYSA-N	397.431	2.408	30	40	GEEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1	46927134	XBDRRAFOBHJWFT-UHFFFAOYSA-N	378.406	2.356	30	40	GEEB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1NC(N/N=C\c2ccccc2)=NC1=O	61721333	CJDLHPGFFYIIOT-SYZMQFJCSA-N	399.838	2.155	30	40	GEEB	
C[C@H](NC(=O)C1CCCCC1)/C(O)=N/S(=O)(=O)Cc1ccccc1C#N	84001514	GQCLUXQAOWVCMQ-ZDUSSCGKSA-N	377.466	2.430	30	40	GEEB	
COC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl	409360665	BUKFCSXQSHXDCG-UHFFFAOYSA-N	387.779	2.190	30	40	GEEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC2(CC1)OCCO2	12863928	XVDXBMQNQDUWHS-MRTPNAOKSA-N	391.508	2.352	30	40	GEEB	biogenic
N/C(=N\OC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccn1	13598782	TYDGXBNLYXHTLX-UHFFFAOYSA-N	382.807	2.422	30	40	GEEB	
C=CCN1CCN([C@@H](CCCC)c2nnnn2Cc2ccc3c(c2)OCO3)CC1	19502154	BVRPWQRCVPLBAT-SFHVURJKSA-N	398.511	2.485	30	40	GEEB	
CCSc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1	39335062	CWFDWWRIQKIOQA-UHFFFAOYSA-N	377.480	2.101	30	40	GEEB	
Cc1ccc(C(=O)NCCC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c(O)c1	95952843	XUFIZGDNTKWGDR-CQSZACIVSA-N	395.415	2.263	30	40	GEEB	
N#Cc1nccnc1N1CCN(c2cc(C(F)(F)F)nc(C3CC3)n2)CC1	1888859476	ALILIUPQMJEDAY-UHFFFAOYSA-N	375.358	2.361	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	44973964	KBRPQIAFTSUACA-AWEZNQCLSA-N	396.403	2.182	30	40	GEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C	101316685	TVTJNPYFKBLZBA-NHYXNVPJSA-N	382.507	2.058	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1	217669479	DPBCCTBFILTIQJ-KRWDZBQOSA-N	379.445	2.452	30	40	GEEB	
Cc1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	6283774	KSGPLLLZNVTYBP-HMMYKYKNSA-N	382.405	2.161	30	40	GEEB	
CCc1ccc([C@H]2C3=C(CCCC3=O)N3CCNC(=O)C3=C2C(=O)OC)cc1	9926793	ATXSVDWQEXVEAU-KRWDZBQOSA-N	380.444	2.212	30	40	GEEB	
C=CCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	20461020	JBIWUFNXTSISMG-GOSISDBHSA-N	388.445	2.417	30	40	GEEB	
Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc(CC#N)cc1)O2	38849887	KHYHRDICYSCKRU-GOSISDBHSA-N	385.445	2.227	30	40	GEEB	
COc1ccc(/C=N/N2CCN(/N=C/c3ccc(OC)c(O)c3)CC2)cc1O	1700727	QSRJXVLROCRHJY-JFMUQQRKSA-N	384.436	2.101	30	40	GEEB	
C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	2661935	XSWVYQYKIVBYPR-NRFANRHFSA-N	376.416	2.440	30	40	GEEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1	40080499	LVPZSHIPIRFBJA-GOSISDBHSA-N	390.399	2.459	30	40	GEEB	
Cc1ccc(O)c(/C(CSc2nnnn2-c2ccccc2)=N/NC(N)=S)c1	5744422	WJZIBRGWJGCYSY-XMHGGMMESA-N	399.505	2.006	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2cccc(F)c2)n2nnnc2N1	10232411	LCJZHMAULKYDGT-AWEZNQCLSA-N	385.380	2.199	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1F	13691435	CUWFPQUKIZTUNU-GOSISDBHSA-N	399.422	2.369	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCNC(=O)c2cccnc2)c1	306139463	SXXYRRRJJATBME-IBGZPJMESA-N	390.443	2.004	30	40	GEEB	
CN1C(=O)C(O)=C(C(=O)Cc2nc3ccccc3oc2=O)[C@@H]1c1ccccc1	1413231	FNDDEVHZRMHUGR-SFHVURJKSA-N	376.368	2.325	30	40	GEEB	
O=C(N/C=N/OCc1ccc([N+](=O)[O-])cc1)NOCc1ccc([N+](=O)[O-])cc1	8856972	SOVBAJYEZGGQMC-UHFFFAOYSA-N	389.324	2.394	30	40	GEEB	
Cc1ccc(/N=C(/N)NC2=N[C@H](CC(=O)Nc3ccc(F)cc3)C(O)=N2)cc1	22607428	NOAAJQHHGVIAEV-OAHLLOKOSA-N	382.399	2.393	30	40	GEEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)[C@H](C)OC)cc1OC	84001558	HZNFPMIVYKKGCH-ZETCQYMHSA-N	382.232	2.146	30	40	GEEB	
N#Cc1cccnc1OC1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1	96102892	GDHKDUYECDWKQN-UHFFFAOYSA-N	375.425	2.466	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C[C@]21NC(=O)c2ccc(OC)cc2O1	248266416	OHALYXYAEXAWNI-KNSOAXOYSA-N	382.460	2.478	30	40	GEEB	
C/C(=N\OCC(=O)NCCC(=O)NC(C)C)c1ccc(Br)s1	585079477	SRZIQBPIUTUTIR-VCHYOVAHSA-N	390.303	2.282	30	40	GEEB	
COC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC)c(Cl)c2)S1	6416428	SQJUZZBNHWEHDT-RNCFNFMXSA-N	385.873	2.300	30	40	GEEB	
C[C@@H]1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)c(C(F)(F)F)c2C1	8382624	WFZYCKQTMOLOHC-MRVPVSSYSA-N	387.383	2.390	30	40	GEEB	
COC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnnn1-c1ccccc1	13648006	NNAQTEDCAJVGSL-XDJHFCHBSA-N	384.421	2.362	30	40	GEEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nc1N	24831922	MFJIKMHFCQXNCD-UHFFFAOYSA-N	392.444	2.030	30	40	GEEB	
CC(=O)NC1(/C(N)=N/OCC(=O)NCc2ccc(Cl)cc2)CCCCCC1	48309697	FIBHDXKPHKQKGE-UHFFFAOYSA-N	394.903	2.474	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101075773	DPVSWUOKBXEBRG-NWKFZWBHSA-N	389.296	2.070	30	40	GEEB	
C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101224964	LTAGUYOTAQUQDI-SMXHQDLGSA-N	378.519	2.292	30	40	GEEB	
O=S(=O)(/N=C(\O)c1ccc2c(c1)CCO2)c1cncc(Br)c1	58391286	KBWJYHPKZYFSGE-UHFFFAOYSA-N	383.223	2.473	30	40	GEEB	
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	102690430	BOXVZCRJFHCCIO-FPCVCCKLSA-N	398.463	2.429	30	40	GEEB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225636442	DREXGHDAZDZRDN-RVKKMQEKSA-N	383.466	2.058	30	40	GEEB	
CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1	409359861	NXZYHLXBAOMBKN-ZDUSSCGKSA-N	381.388	2.315	30	40	GEEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	870901	ZPBPATKOUZPPMG-QGZVFWFLSA-N	378.856	2.347	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3cccs3)cc2C1=O	3568915	DMLSQTKIWUJHMX-UHFFFAOYSA-N	384.413	2.003	30	40	GEEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)C1	4898814	KJZORKCOLVWMIU-UONOGXRCSA-N	382.420	2.189	30	40	GEEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OC(F)(F)C(F)F)c2)NC1=O	6241226	RFAGTWMNHFZCNL-SJGICYCKSA-N	393.318	2.320	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21	9452632	XBQQZLCUZDSRLK-MDXPNVGLSA-N	380.491	2.015	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O	12374048	ZHXVLPYUNSARBF-AWEZNQCLSA-N	379.464	2.433	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC1CC1	12910741	PAMCJYLOLKJDQR-UHFFFAOYSA-N	378.432	2.327	30	40	GEEB	
CN(C)C(=O)c1ccc(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)cc1	14165398	JTXWCBXURCZYFX-UHFFFAOYSA-N	387.395	2.348	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	36638728	QXEBKRBTKHHLFW-HNDXHMJSSA-N	382.507	2.343	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccc(F)c2)/C1=C(\O)c1cccs1	102884491	SRWXKHFTYPGCLA-UYTDBDHRSA-N	391.420	2.318	30	40	GEEB	
CC(C)n1nccc1[C@H]1NC(=O)CC[C@@H]1NC(=O)c1c(F)cc(C#N)cc1F	1615205929	QZKXGCXRZSUZCX-KSSFIOAISA-N	387.390	2.364	30	40	GEEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)ccc1O	5445214	WIVZOJBRCPFUMR-WOOAAIBNSA-N	396.443	2.384	30	40	GEEB	
C(=N\N1CCN(/N=C/c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2	17422544	ZYHHWOPKGNFKBJ-ZCJKAFFOSA-N	380.404	2.130	30	40	GEEB	
Cc1c(N2CCN(CC(=O)N3CCCC[C@H]3C)CC2)cc(C#N)cc1[N+](=O)[O-]	95949537	RQDSHMBOLTWBDK-OAHLLOKOSA-N	385.468	2.298	30	40	GEEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(Cl)s3)CC2)CC1	1888843036	IOLHFQCUAQRPBH-UHFFFAOYSA-N	395.956	2.274	30	40	GEEB	
C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1	2401477	KQAKDTBRXOPAPB-YFBAIUBQSA-N	393.442	2.381	30	40	GEEB	
COc1cc(Cl)cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O	4714826	HXTYYSGGZPKQRC-GIJQJNRQSA-N	379.825	2.469	30	40	GEEB	
C#CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	22762906	FCIWVZOFAQVTHJ-UHFFFAOYSA-N	386.429	2.012	30	40	GEEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)NC[C@H]1CCCO1)OCCO3	35289042	WSDLYAFSEHZDOY-CQSZACIVSA-N	385.445	2.265	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CC1	101304098	QEQWEPSMAXYXFG-KRGDBVFUSA-N	384.910	2.347	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102873237	MCDQHQWGKFFCFF-HVESIFNPSA-N	398.371	2.017	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)c([N+](=O)[O-])cc1OC	408725870	QLRIHTGQNLGZNN-VLWGIVLJSA-N	397.387	2.143	30	40	GEEB	
CN(C(=O)Cc1cccc(C(F)(F)F)c1)C1CN(c2nccnc2C#N)C1	1776007951	OQEQAVVLWGHDGI-UHFFFAOYSA-N	375.354	2.257	30	40	GEEB	
NC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1	1105162	MLGOUCBSSZFIAE-LSFURLLWSA-N	382.445	2.083	30	40	GEEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1O	5408963	YVOHQSOVDJRZEZ-SFHVURJKSA-N	383.400	2.280	30	40	GEEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C)CO)ccc3C2=O)cc1	8764253	NQUMSSHWJUDXOE-ATDWHHCWSA-N	383.400	2.187	30	40	GEEB	biogenic
C=CCn1c(SCC(=O)Nc2nc(CC(=O)OC)cs2)nnc1C1CC1	40159101	BESFMCVWFDBUNM-UHFFFAOYSA-N	393.494	2.244	30	40	GEEB	
NC(N)=Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1	44000452	BCZJWPSLACXYEG-UHFFFAOYSA-N	379.511	2.280	30	40	GEEB	
CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	102680465	USWPCAYORGDOIJ-RGEMVIMISA-N	396.534	2.277	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1	169690778	CBPALDDKEDMHFD-UECPXHHESA-N	382.416	2.160	30	40	GEEB	
COc1cc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)ccc1O	2125989	PTMWYYLKJMNQSR-UDWIEESQSA-N	384.417	2.099	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21	5245739	SZOFLSJRKLCEAJ-BCHHYXHLSA-N	384.910	2.166	30	40	GEEB	
C[C@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1N1CCCC1=O)C1CC1	10611749	NVGVPXLUJPRMFX-LJQANCHMSA-N	389.839	2.432	30	40	GEEB	
COc1ccc([C@@H]2NC3=C(CCC3)[C@]3(C#N)C(OC)(OC)N=C(N)[C@@]23C#N)cc1	13115766	NZFBQAOSXCDGTK-SXLOBPIMSA-N	393.447	2.115	30	40	GEEB	
C=CCN(C(=O)Cn1nnn(-c2cccs2)c1=O)[C@@H]1CCc2ccccc21	32915477	VFFFTQLPFWQHDB-MRXNPFEDSA-N	381.461	2.193	30	40	GEEB	
COc1ccc(-c2ncnc(N3CCN(c4nccnc4C#N)CC3)c2F)cc1	1775972743	UDQCBMGEVNMGBP-UHFFFAOYSA-N	391.410	2.280	30	40	GEEB	
COC(=O)c1ccc(OCCN2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1	40154041	XWPUVXFLZQHFSL-UHFFFAOYSA-N	396.447	2.411	30	40	GEEB	
C#CCN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O	58191665	NAFPARGYUJKLRT-UHFFFAOYSA-N	377.487	2.223	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1	72339282	OHALYXYAEXAWNI-MCBZDRCYSA-N	382.460	2.478	30	40	GEEB	
C=CCn1c(=O)c(C(=O)NCc2ccccn2)c(O)c2cc(OC)c(OC)cc21	100643341	ILTIYDFQDQLNKI-UHFFFAOYSA-N	395.415	2.235	30	40	GEEB	
CC(=O)/C(=N\Nc1ccc(S(N)(=O)=O)cc1)C(=S)Nc1ccccc1	102922363	BEWQTVKDUAZHKL-HMMYKYKNSA-N	376.463	2.130	30	40	GEEB	
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)N3CCC(F)(F)CC3)C2)c1	575402792	CDZQNFCXOKXCSP-QGZVFWFLSA-N	399.401	2.210	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	5377142	WEKXTEOULOHBDB-POSVEHLBSA-N	395.550	2.463	30	40	GEEB	
C=C(C)CNC(=S)N(Cc1ccc(S(N)(=O)=O)cc1)CC(F)(F)F	7026870	OBVSMFMFUQEMBR-UHFFFAOYSA-N	381.445	2.149	30	40	GEEB	
N#Cc1ccccc1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1	8749235	HIDONTCPBVAANN-UHFFFAOYSA-N	384.465	2.052	30	40	GEEB	
C=CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C(C)=O)cc1	16684512	YIFNBKSSVKXMIN-UHFFFAOYSA-N	392.502	2.444	30	40	GEEB	
C=CCN[C@H](CC(=O)NCSC1=C(C(=C)C(=O)OCC)CCCC1)C(=O)O	65090325	KPSNEFQEFSQDIX-OAHLLOKOSA-N	396.509	2.360	30	40	GEEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	1857473	XHJVQLHQZBWZMR-HNNXBMFYSA-N	388.376	2.076	30	40	GEEB	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	4248263	JTHXZWYCALOCEE-MRXNPFEDSA-N	394.475	2.340	30	40	GEEB	
CCOC(=O)c1cs/c(=N/N=C/c2cc(OC)c(OC)c(OC)c2)n1C	5243293	PAYAIXPETPJPDX-JCAVOIIISA-N	379.438	2.224	30	40	GEEB	
Cc1ccc(S(=O)(=O)N/N=C2\CSC[C@@H]2NC(=O)c2ccccc2)cc1	5746319	RYKZPPBDIKJQDM-TXCMAPRMSA-N	389.502	2.175	30	40	GEEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl	6295779	VHXHDCSTYLODMZ-UHFFFAOYSA-N	394.880	2.500	30	40	GEEB	
N#Cc1ccccc1OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	6879764	DGSQCYGNOYGXHL-OAHLLOKOSA-N	395.440	2.325	30	40	GEEB	
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)NC1(C#N)CCCC1	8237971	WZGUDILTZBLIOH-UHFFFAOYSA-N	398.385	2.408	30	40	GEEB	
Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	17843200	QAJRXGBYMBIBQB-UHFFFAOYSA-N	386.459	2.405	30	40	GEEB	
CC(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)CC1	36386277	BBWLJHDEXMDACG-UHFFFAOYSA-N	379.464	2.068	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)NCc1nncn1-c1ccccc1	40088237	KSVOYGNFGRHCTJ-UHFFFAOYSA-N	377.404	2.233	30	40	GEEB	
CC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)CC1	58195150	REGDAKXHRGDZMI-QGZVFWFLSA-N	375.494	2.217	30	40	GEEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)s1	224267658	ATEGVLNQNIHTKN-UHFFFAOYSA-N	391.521	2.021	30	40	GEEB	
CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1	2635343	HRAUJRSYYKMTQN-NTCAYCPXSA-N	386.404	2.491	30	40	GEEB	
COc1ccccc1C1(CNC(=O)C(=O)Nc2ccccc2C#N)CCOCC1	16975598	HRSOHLRVWZJTGL-UHFFFAOYSA-N	393.443	2.370	30	40	GEEB	
CCCCN(C)C(=O)c1ccc(C)c(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	71328640	KSSZZDUTZRZEIX-JKSUJKDBSA-N	395.550	2.357	30	40	GEEB	
O=S(=O)(/N=C(\O)[C@H]1COc2ccccc2C1)c1ccc2c(c1)OCCO2	71808799	FICYDBDUPXROFI-CYBMUJFWSA-N	375.402	2.354	30	40	GEEB	
N#C[C@H](C(=O)Nc1cccnc1)c1nc2ccc(Br)cc2c(=O)[nH]1	89794050	QIZUMDWSNMYIRR-LBPRGKRZSA-N	384.193	2.326	30	40	GEEB	
COc1ccc(Br)cc1CC(=O)[C@@H](C#N)C(=O)c1nccn1C	101735976	JUWNEGCQBFVECL-GFCCVEGCSA-N	376.210	2.325	30	40	GEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1	408804773	BHZRCEVGNJYCNS-GZTJUZNOSA-N	391.339	2.273	30	40	GEEB	
C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)C[C@](C)(CC)OC3	2346645	IZACSYCOJOLKQT-KRWDZBQOSA-N	379.507	2.463	30	40	GEEB	
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(I)o1	4473648	OXCJKVDMUSIPEM-HQONPPMQSA-N	396.184	2.415	30	40	GEEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1	5302659	YDUZXWHRARSSFP-QDASYUEBSA-N	382.507	2.058	30	40	GEEB	
N#Cc1ccc(CN2CCCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1	10087777	DHQJTSSAANASPD-UHFFFAOYSA-N	393.447	2.273	30	40	GEEB	
N#Cc1ccc(CN2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1	10367372	PTHHSPUFOGQEGA-UHFFFAOYSA-N	380.473	2.215	30	40	GEEB	
O=C1CCCC2=C1[C@@H]([C@H]1CC=CCC1)c1c(nc(N3CCOCC3)[nH]c1=O)N2	20673882	YCNGXWDMRAZQKW-XJKSGUPXSA-N	382.464	2.479	30	40	GEEB	
C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(Cl)cc3)c(=O)c21	49006592	OZBTVGCVQUWLPM-UHFFFAOYSA-N	390.852	2.160	30	40	GEEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCC(C)C)cc1	96306635	ATHRFSORSOGDRF-CIAFOILYSA-N	382.468	2.234	30	40	GEEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CC1	101303047	VBNAMHIERXFFRT-QJGXAYKQSA-N	384.910	2.347	30	40	GEEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1F	101478518	MDPNMHOYEJRAOK-GHNGSUTGSA-N	382.391	2.384	30	40	GEEB	
C=C(C)Cn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	4786271	CHXVSWCKXFYXEX-JJFYIABZSA-N	386.843	2.489	30	40	GEEB	
COc1ccc(O)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	9310739	XSRYJDLOMOSMNM-DEDYPNTBSA-N	383.456	2.232	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O	15008860	PYELENKDPBPURB-UXBLZVDNSA-N	395.209	2.201	30	40	GEEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1cccnc1)OCO3	35311932	QVBLJDBVQRCMOU-UHFFFAOYSA-N	375.388	2.462	30	40	GEEB	
Cc1noc(C)c1CC(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	40134711	PMCMMJKBBPIUHI-FXBPSFAMSA-N	390.465	2.285	30	40	GEEB	
N=C1N=C(c2ccc(F)cc2)/C(=N\Nc2cccc(S(N)(=O)=O)c2)S1	105969290	JSIYOMSLJQEJGU-LOYGJKCASA-N	377.426	2.369	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1	245173978	YEZCWDNSPFWDAJ-JOCQHMNTSA-N	394.403	2.295	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3cccc(C(=O)O)c3)C(=O)NC2=S)cc1	408763041	GYYRROLEZOEOHP-ANQVYJHKSA-N	381.413	2.460	30	40	GEEB	
C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)C(=O)O	409349652	RARJLBSVOAHADY-SNVBAGLBSA-N	387.779	2.490	30	40	GEEB	
N#CCCN(C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccccc1	2624484	KZOPERHIHGYDGG-UHFFFAOYSA-N	378.344	2.138	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5324167	PGPFCWYLJXFZCM-NHWLHPCLSA-N	384.498	2.469	30	40	GEEB	
CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)OCC#N)c2)S1	5832319	LWTFRVATAHJWDO-AWEZNQCLSA-N	388.449	2.035	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(CC#N)cc1	8125757	NEERESGKEJSVJU-UHFFFAOYSA-N	399.472	2.334	30	40	GEEB	
COc1ccc(/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(OC)c1	9138530	SMJNNNACKHGDEK-VCHYOVAHSA-N	394.409	2.096	30	40	GEEB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)c1ccccc1	32724545	HAYWKLIHCSJSKZ-AWEZNQCLSA-N	386.429	2.307	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318011	XSULBANZPFBFGZ-HUISCKAOSA-N	396.490	2.063	30	40	GEEB	
COc1ccc(/C=C/C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1OC	225481186	LXRZEUGXWCCPIN-IQIBNGDESA-N	394.431	2.449	30	40	GEEB	
N#Cc1ccsc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O	3361929	PVAQKTGKKKBCDD-UHFFFAOYSA-N	397.412	2.178	30	40	GEEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	3383976	NEFUSASLXZKETM-UHFFFAOYSA-N	387.461	2.105	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C/N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	3656351	UHDVBTPSXLAXAC-JBXOJTMHSA-N	376.368	2.439	30	40	GEEB	biogenic
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2cccc(C)c2)c(=O)n1C	8724523	HXUXKCSMJCSRRO-UHFFFAOYSA-N	392.463	2.025	30	40	GEEB	
Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2ccc(C#N)cc2)cc1	24179131	IPDGLTHYDSEWOG-HXUWFJFHSA-N	385.489	2.219	30	40	GEEB	
N#Cc1cccc(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1	25221053	KRCNELCTXXGWNR-UHFFFAOYSA-N	377.416	2.343	30	40	GEEB	
O=S(=O)(/N=C(\O)c1ccc2c(c1)CCO2)c1ccc2c(c1)OCCCO2	48536137	SGYHJYMZZDOOHA-UHFFFAOYSA-N	375.402	2.476	30	40	GEEB	
CN(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C#N)C2CC2)cc1Br	78989258	KJOZOVMTYVQNHO-GFCCVEGCSA-N	387.255	2.158	30	40	GEEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1oc(C)nc1C)C(=O)O2	103046910	DYZXGRYHTLMNPT-JYRVWZFOSA-N	376.390	2.183	30	40	GEEB	
Cn1cc(C(=O)N2CC[C@@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)c(C(F)F)n1	585101619	VYCAHUVGNYQRBJ-HXUWFJFHSA-N	399.401	2.499	30	40	GEEB	
COc1ccc(NC(=O)CSc2nc(N)nc(SC)c2C#N)cc1OC	4652842	PXGQOPLILXWYRP-UHFFFAOYSA-N	391.478	2.400	30	40	GEEB	
Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2sccc2C#N)cc1	8073895	KAYIORGAGXZCJU-UHFFFAOYSA-N	392.458	2.274	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	13736093	KALDICRPHVHIKC-KRWDZBQOSA-N	395.419	2.485	30	40	GEEB	
CCOc1cc(C=Nn2nnnc2N)cc([N+](=O)[O-])c1OCc1ccccc1	16688639	NBWUZGCARBFICL-UHFFFAOYSA-N	383.368	2.023	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCN(CCOc3ccc(C#N)cc3)CC2)s1	24948053	VBZICZIGKAEZPE-UHFFFAOYSA-N	391.518	2.314	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	36638771	WSGCBSHWJMOKMT-ZFYPWPBMSA-N	382.507	2.343	30	40	GEEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccco1	102932391	GHYFXSDTQDTGFI-HVESIFNPSA-N	378.388	2.383	30	40	GEEB	
COc1ccc(CCC(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1	1888879168	CASQXXBAEZUJCW-RTBURBONSA-N	376.460	2.489	30	40	GEEB	
Cc1c(NC(=O)COC(=O)c2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C	3474599	LKOZHKWJTUHAMQ-UHFFFAOYSA-N	390.399	2.152	30	40	GEEB	
COc1ccccc1[C@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O	3646298	APJMPRMAXGXWEQ-HNNXBMFYSA-N	387.395	2.247	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5321415	PGUYIOUTQNSYBR-JLKAFMAMSA-N	395.550	2.400	30	40	GEEB	
O=C1c2ccccc2C(=O)N1CC(=O)N1C(=O)CS/C1=N\c1ccccc1	5600796	DIQBVDWRSFEYDF-VXPUYCOJSA-N	379.397	2.072	30	40	GEEB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	7018850	OWDZOWUJBAJZSG-GOSISDBHSA-N	388.855	2.450	30	40	GEEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(C)n1	13719004	UUQJUBRIBUJABU-SFHVURJKSA-N	380.448	2.233	30	40	GEEB	
COc1cc(Br)c(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1O	25638471	QOWRPIIQMGEATP-NHZBNJEXSA-N	381.178	2.392	30	40	GEEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3ncccc3Cl)CC2)o1	32816687	RCINLYTXVCILHB-UHFFFAOYSA-N	377.857	2.344	30	40	GEEB	
COC(=O)/C(=C\C1=C(C(=O)O)[C@@]23CCCC(C)(C)[C@@H]2[C@H](OC3=O)C1=O)C(C)C	85840290	CAXSJVGHYYBJKT-GVXCCEMESA-N	390.432	2.444	30	40	GEEB	biogenic,in-man
CCOC(=O)C(=O)/C(=C/NC(=S)Nc1ccccc1Cl)C(=O)OCC	104302094	KIDYVZZDMBNCCX-KTKRTIGZSA-N	384.841	2.206	30	40	GEEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)c3cccc(F)c3)CC2)cs1	225470937	GHLHBPJFUPXJSQ-UHFFFAOYSA-N	387.480	2.471	30	40	GEEB	biogenic,in-vitro
N#Cc1cc2c(nc1N1CCC(n3nc(C4CC4)ccc3=O)CC1)CCOC2	1775965551	CLNLSCCSVLYXOY-UHFFFAOYSA-N	377.448	2.302	30	40	GEEB	
N#Cc1ccc(OCCSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1	12848554	LLYVGDAAYOXPRD-UHFFFAOYSA-N	397.460	2.380	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	16741167	SDNUEOONSXNEKS-UUTMHKIPSA-N	378.397	2.327	30	40	GEEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCO)cc3)c(=O)c2c1	20426949	MWRIRGIRQRXUKP-UHFFFAOYSA-N	393.443	2.371	30	40	GEEB	
N#Cc1ccccc1OCC(=O)N1CSC[C@H]1C(=O)NCc1ccccc1	30583538	MVNJLCOMUNDUMG-KRWDZBQOSA-N	381.457	2.155	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507328	IQPWPIBQQONSPO-ABYNGDBDSA-N	384.498	2.469	30	40	GEEB	
COc1ccc(CC(=O)O/N=C(/N)Cn2nc(C)c(Br)c2C)cc1	36612074	BDNHZNCPILCSKV-UHFFFAOYSA-N	395.257	2.329	30	40	GEEB	
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)[C@H]1O[C@@H]1C3=O)=CC2=O	100249838	AVBFKEHAFCGOKT-FGZHOGPDSA-N	390.347	2.324	30	40	GEEB	
C=CCO[C@H]1[C@@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H]2OC3(CCCCC3)O[C@H]12	2524520	DPWZGYIZQCRJHC-HQZQWKOLSA-N	390.476	2.323	30	40	GEEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(CCC(=O)O)cc1	5135080	DNMSTBUQMAOKGF-UHFFFAOYSA-N	388.445	2.420	30	40	GEEB	
CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	6660173	MMWRZDCCINNHPR-NGITZIGVSA-N	381.523	2.154	30	40	GEEB	
CC1CCC2(CC1)NC(N1CCN(Cc3ccccc3)CC1)=NC(=O)[C@H]2C#N	20466926	AEMKWGFZQMYUFM-IMYXXEESSA-N	379.508	2.379	30	40	GEEB	
N#Cc1ccc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(F)c1	32860220	HPVDIAPDDOGTIK-HXUWFJFHSA-N	381.407	2.182	30	40	GEEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@@H](OCC)C23CCC3)cc1	78875169	UMWFESIBCJXUCC-DLBZAZTESA-N	378.494	2.228	30	40	GEEB	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1	252523034	BRGBEQWXVUCGMI-GPINWOSQSA-N	394.431	2.383	30	40	GEEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@@]1(C)O	4127503	RNKCJFOKJLSLEY-LXGFNABISA-N	390.407	2.324	30	40	GEEB	
C[C@H](C(=O)Nc1cc(Cl)ccc1C#N)N1C(=O)c2ccccc2S1(=O)=O	4940749	YTVJPYJEWZLGHN-SNVBAGLBSA-N	389.820	2.383	30	40	GEEB	
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cccc(C#N)c1	7505387	GDLYCQOUWCBXMQ-UHFFFAOYSA-N	376.390	2.163	30	40	GEEB	
C[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	12942936	NXLDSYXQCJNCCF-PXAZEXFGSA-N	379.372	2.218	30	40	GEEB	
CCOC(=O)c1c(C)oc2ncn(CC(=O)N(CC#N)c3ccccc3)c(=O)c12	23106893	LYRYVZHHYOMCOI-UHFFFAOYSA-N	394.387	2.031	30	40	GEEB	
CCCS(=O)(=O)N1CCC(=NOCC(=O)Nc2cccc(Cl)c2)CC1	32935616	OJZJBBLEZMVAPP-UHFFFAOYSA-N	387.889	2.487	30	40	GEEB	
Cc1nnnn1-c1ccc(F)c(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1	60381063	LEMVRMKOBBNEQN-UHFFFAOYSA-N	392.803	2.436	30	40	GEEB	
COC(=O)C(=O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C	102952080	BSRHJCAGNIMNNV-CQSZACIVSA-N	379.796	2.050	30	40	GEEB	
CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1	826975	VDRZANDQXVHSRF-ROUUACIJSA-N	382.420	2.120	30	40	GEEB	
N#CC1(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)CCCC1	4547985	BFHQPTXSBIFGQY-UHFFFAOYSA-N	378.428	2.418	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1	32858172	IELFUKZTUBIYQB-UHFFFAOYSA-N	398.469	2.369	30	40	GEEB	
N#CCCSc1ccccc1NC(=O)Cn1nnn(-c2cccs2)c1=O	95953441	HCLIOYHFCRJIBQ-UHFFFAOYSA-N	386.462	2.135	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@H](C(=O)c3cccs3)[C@]12C#N	100242217	WGCCAMKQQJNVJK-UAGQMJEPSA-N	398.448	2.430	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCCC[C@H]2C)n1	260723167	XCWRNDVCHSJEHQ-CQSZACIVSA-N	376.530	2.164	30	40	GEEB	
CN(/N=C/c1cc2c(cc1Cl)OCO2)C1=NS(=O)(=O)c2ccccc21	5879109	BSZLDRJYWWXTMF-QGMBQPNBSA-N	377.809	2.484	30	40	GEEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	6763836	ZUXWZGHNHJBXOQ-OAHLLOKOSA-N	378.450	2.234	30	40	GEEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	16741070	XNQIXPZJFNLZAZ-CSIMIJJJSA-N	396.534	2.135	30	40	GEEB	
CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccc(C#N)cc2)CC1	95083549	YAFPGEIMDDTGTR-UHFFFAOYSA-N	379.482	2.377	30	40	GEEB	
N#Cc1ccc(OC2CCN(S(=O)(=O)c3cncc(F)c3)CC2)c(F)c1	511365278	GAEDQILMNJOQAY-UHFFFAOYSA-N	379.388	2.464	30	40	GEEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCCCN3CCCC3=O)C(=O)O[C@@H]1C2	4084931	CJEKKUBDDHSHLX-HLDKGHONSA-N	390.524	2.116	30	40	GEEB	
N#Cc1ccc(NC(=O)COCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	4676739	AJSXUPXGXSSWNQ-UHFFFAOYSA-N	396.422	2.001	30	40	GEEB	
C[C@@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1cccc(C#N)c1	8760413	LITABVCJJBYHQX-CRAIPNDOSA-N	391.427	2.477	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O	12374047	ZHXVLPYUNSARBF-CQSZACIVSA-N	379.464	2.433	30	40	GEEB	
N#C[C@@H](C(=O)CCNS(=O)(=O)c1ccccc1F)c1nc2ccccc2[nH]1	32682237	GMPHCONHXWDDRL-LBPRGKRZSA-N	386.408	2.247	30	40	GEEB	
C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101224966	LTAGUYOTAQUQDI-RGEMVIMISA-N	378.519	2.292	30	40	GEEB	
COc1ccccc1C/N=C\[C@H]1C(=O)NC(=O)N(c2ccccc2OC)C1=O	408534379	LSGMLSIAWMTOFZ-HKMXWPIPSA-N	381.388	2.174	30	40	GEEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O	409078835	DIVWPEDQMCZTNT-WQLSENKSSA-N	392.389	2.258	30	40	GEEB	
Cn1c(=O)n(C)c2cc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)ccc21	409080801	OGPIBABJOFDEAA-YVNNLAQVSA-N	393.472	2.409	30	40	GEEB	
CCCCCn1c(N/N=C/c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	4729066	VEHGTWOWDXOWGM-UDWIEESQSA-N	384.440	2.068	30	40	GEEB	
COCCn1c(=O)[nH]c2cc(/C(O)=N/CCc3ccc(C)cc3)ccc2c1=O	4791780	WNQKIHBXDDCVMN-UHFFFAOYSA-N	381.432	2.192	30	40	GEEB	
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1	5093462	IXLWQPQEHUWHPZ-UHFFFAOYSA-N	394.250	2.392	30	40	GEEB	
COCCN(C)S(=O)(=O)c1csc(C(=O)Nc2ccc(C#N)cc2)c1	6681469	KRQGTULTHOWLPP-UHFFFAOYSA-N	379.463	2.139	30	40	GEEB	
COc1ccc(C2=NN(CCO)C(=O)/C2=N\Nc2cccc3ncccc23)cc1	12346166	WLGNKIKVSHQUBE-GFMRDNFCSA-N	389.415	2.250	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	13115453	GLGLDJBTKYPSCX-IEAPLQLESA-N	380.535	2.372	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC)c3C)cc2C1=O	41969027	GKIVVGYMHJDPJY-UHFFFAOYSA-N	377.400	2.389	30	40	GEEB	
COc1cnc(O[C@H]2CCN(c3ncc(Br)cc3C#N)C2)nc1	2087131235	LEPYPINKZXQYAA-LBPRGKRZSA-N	376.214	2.172	30	40	GEEB	
COc1ccc(-c2n[nH]c(SCC(=O)N(C)C(C)(C)C#N)n2)c(OC)c1	58216573	ICPMMLKDNGYKPC-UHFFFAOYSA-N	375.454	2.342	30	40	GEEB	
Cc1ccc(C)c(N2C(=O)C(=O)[C@H](c3nc4ccccc4s3)/C(=N\N)C2=O)c1	104286212	JPZHGAYRICRIRF-BXDHAIISSA-N	392.440	2.454	30	40	GEEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	12364238	DAUKFMFYVDVXAL-PIGZYNQJSA-N	388.386	2.088	30	40	GEEB	
CC(=O)Nc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	4384700	AGCOENWOGFUGOA-OAHLLOKOSA-N	394.431	2.222	30	40	GEEB	
CCc1ccc(N2C(=O)[C@H](/C=N/c3ccc(OC)cn3)C(=O)NC2=S)cc1	4738583	QFBNJFWKKYNXSO-UGVMZYNRSA-N	382.445	2.419	30	40	GEEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccco1	102932384	GHYFXSDTQDTGFI-GROYHEBESA-N	378.388	2.383	30	40	GEEB	
Cc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCN(CCO)CC2)C1=O	22939667	WUJJWLUMPHSVER-STZFKDTASA-N	394.471	2.427	30	40	GEEB	
N#Cc1ccccc1OCC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1	23160229	BOZBOCGIESRWLH-LJQANCHMSA-N	383.423	2.266	30	40	GEEB	
O=C1O[C@@H](OCC#CCO[C@@H]2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl	5500661	RVNZYECYGFHVQA-VXGBXAGGSA-N	387.986	2.167	30	40	GEEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)CN1CCCC1=O)Cc1ccccc1O2	12365588	IZCANKMLWZBYFD-QHCPKHFHSA-N	397.519	2.441	30	40	GEEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	16003140	DHVLJRDDWIIUPS-SNVBAGLBSA-N	377.322	2.498	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O	222256847	YNONUIQBBWPPOE-HBLSSEFKSA-N	385.376	2.143	30	40	GEEB	
COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2/C=N/NC(N)=S)cc1	5345236	IHQDPLQDRJMOQY-ZRMPAULVSA-N	380.520	2.118	30	40	GEEB	
C=CCn1c(C)nnc1SCc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1	6618893	WKZBMWBXMCYYFJ-UHFFFAOYSA-N	391.478	2.458	30	40	GEEB	
CCOc1cc(/C=C2\S/C(=N\C(C)=O)NC2=O)cc([N+](=O)[O-])c1OC(C)=O	9259668	VEEGJCYWUFBGBT-QPEQYQDCSA-N	393.377	2.025	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2	44973959	JLSGJSIMVLFLJC-OAHLLOKOSA-N	395.415	2.003	30	40	GEEB	
C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl	101152755	XIPNPNVPHSWEBS-VZVUQDNOSA-N	378.856	2.347	30	40	GEEB	
CCOC(=O)c1c[nH]n(C2CCN(C(=O)Nc3cccc(C#N)c3)CC2)c1=N	101396133	MWVVOSKNVZEQLB-UHFFFAOYSA-N	382.424	2.213	30	40	GEEB	
COc1ccc(N/N=C2\C[C@@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1	102094035	RZMFFBIAAJKIDF-KTNMXJNISA-N	379.372	2.075	30	40	GEEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1C[C@H]1CCCO1	225871427	UBDFCXMYUGAENV-QGZVFWFLSA-N	395.463	2.176	30	40	GEEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(C(=O)O)cc3)C(=O)NC2=S)cc1	408758913	UQJJJWHKMMRQHM-ANQVYJHKSA-N	381.413	2.460	30	40	GEEB	
C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C	8706252	GEJHLAQZQSEPOP-ZDUSSCGKSA-N	396.426	2.027	30	40	GEEB	
N#CCCN(C(=O)CSc1nnnn1C[C@H]1CCCO1)c1ccc(F)cc1	12854505	RRNNOFYZXHNYGP-OAHLLOKOSA-N	390.444	2.030	30	40	GEEB	
COc1ccccc1CN1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	13555439	IVCVKZUURJGFDH-XACUDEJRSA-N	396.534	2.338	30	40	GEEB	
Cc1n[nH]c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCC3)nc1=O	17975573	UDUAPBXPTWYWRW-SECBINFHSA-N	375.479	2.405	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	32508415	WSGCBSHWJMOKMT-ZZSRJQSASA-N	382.507	2.343	30	40	GEEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1cc(-c2cccs2)n[nH]1	90743691	YTMHZSKUZRFTSJ-UHFFFAOYSA-N	380.429	2.049	30	40	GEEB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)C1=O	95948775	LYRZSRHICDRKNT-BZSBBKHJSA-N	398.507	2.418	30	40	GEEB	
C=CCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cc(C)ccc3nc21	100627544	SAUINVXITJYJON-UHFFFAOYSA-N	377.448	2.295	30	40	GEEB	
N#C[C@@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218177613	RRMXYFUCHKMGMJ-IXDOHACOSA-N	376.821	2.229	30	40	GEEB	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CC#N)cc2)cc1OC	224806458	CUJQHKQFVIREGP-UHFFFAOYSA-N	390.417	2.050	30	40	GEEB	
N#Cc1ccc(CN2CCC3(CC[C@@H]4ON=C(C(=O)N5CC(F)C5)[C@@H]43)CC2)cc1	306129477	IEICVGKLLHIODM-RBUKOAKNSA-N	396.466	2.486	30	40	GEEB	
CCCn1/c(=N/C(=O)c2cccnc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	2400336	SRBZJCUZOQTTAF-LGUFXXKBSA-N	398.426	2.375	30	40	GEEB	
CN(CCC#N)C(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12	4272341	XQEWDZDIMQPLPQ-UHFFFAOYSA-N	380.448	2.209	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2F)n(C)c1=O	8709832	HJFIRCSYCNYMCZ-ZDUSSCGKSA-N	396.426	2.179	30	40	GEEB	
CC(=O)Nc1ccc([C@H](O)/C(=N/N)c2nc3ccc(Cl)cc3nc2O)cc1	17838116	WRGNQKACZMRGKU-SYXCRGJESA-N	385.811	2.344	30	40	GEEB	
COc1ccc(NC(=O)NCCCCCc2n[nH]c(N)c2C#N)c([N+](=O)[O-])c1	32824191	OYAOZFPZZOVNAM-UHFFFAOYSA-N	387.400	2.315	30	40	GEEB	
CC(=O)N1CCN(c2ccc(OCC(=O)Nc3ccc(C#N)cc3)cc2)CC1	32956488	JTICKEGVBTUOIF-UHFFFAOYSA-N	378.432	2.244	30	40	GEEB	
C=CCNC(=O)CN1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1	57347787	CBWOMDLVNJPXAB-UHFFFAOYSA-N	385.537	2.303	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccsc2[N+](=O)[O-])CC1	58193621	LMIDSRKLAYNJNX-UHFFFAOYSA-N	378.435	2.039	30	40	GEEB	
CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(O)nc2ccccc2c1=O	409355895	FPEGVPOBWWJRSH-CYBMUJFWSA-N	381.388	2.315	30	40	GEEB	
O=C1CCC(=O)N1OS(=O)(=O)c1ccc(Br)c2ccccc12	5604882	BVAISIPUSOBJET-UHFFFAOYSA-N	384.207	2.372	30	40	GEEB	
N#C[C@]1([C@@H]2SCC[S@@]2=O)C2=C(C(=O)c3ccccc3C2=O)N2CCC[C@@H]21	6576033	IPHUNVUCWFGDGB-IBSMVJNLSA-N	384.482	2.129	30	40	GEEB	
COc1ccccc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	8428673	QBJQXLZMNVICFI-AWEZNQCLSA-N	387.461	2.378	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(C(=O)NC2CC2)c1	14241566	AHDQXPLLDBOGDX-UHFFFAOYSA-N	378.432	2.327	30	40	GEEB	
O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c([nH]c(=O)[nH]c1=O)N2	18199459	VMYYCVWODQQJTN-GFCCVEGCSA-N	388.221	2.390	30	40	GEEB	
Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n(CCC#N)n1	54538067	QWPIVMMNCLLOQX-UHFFFAOYSA-N	395.872	2.261	30	40	GEEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-]	5499591	UPRPJLMMMKUZEC-ZDUSSCGKSA-N	382.376	2.172	30	40	GEEB	
CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O	9702523	WAHATGAQMHZZSC-UHFFFAOYSA-N	397.431	2.144	30	40	GEEB	
Cn1cc(CC(=O)NCC#CCOc2ccccc2C(N)=O)c2ccccc21	90743695	UDMTZUXWYKBJDA-UHFFFAOYSA-N	375.428	2.018	30	40	GEEB	
N#CCc1cccc(C(=O)N2CCC[C@H](S(=O)(=O)NC3CCCC3)C2)c1	96005236	UAUAWMYFDNJSDE-SFHVURJKSA-N	375.494	2.219	30	40	GEEB	
Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\N	102952072	BWJPYULRLZRXOR-VYNQKWRLSA-N	378.432	2.363	30	40	GEEB	
O=C([C@@H]1[C@@H](c2ccccc2F)NC(=S)N[C@]1(O)C(F)(F)F)C(F)(F)F	108342063	ZPKMSZMUJLHVSB-VAOFZXAKSA-N	390.280	2.343	30	40	GEEB	
Cc1nn(C2CCOCC2)c2ncc(S(=O)(=O)N[C@]3(C#N)CC3(C)C)cc12	582647194	VCHDLPFKKCMOBT-SFHVURJKSA-N	389.481	2.062	30	40	GEEB	
CCN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1cccc(C#N)c1	3447362	MMPDWBNHZNGKMB-UHFFFAOYSA-N	379.388	2.486	30	40	GEEB	
N#Cc1c(NC(=O)C(=O)Nc2[nH]c3c(c2C#N)CCCC3)[nH]c2c1CCCC2	4015333	LREVVVHGRBOQMM-UHFFFAOYSA-N	376.420	2.421	30	40	GEEB	
CCOC(=O)/C(C#N)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1	5244443	WNAJYZWCSHTZRW-CHZPEROASA-N	394.427	2.104	30	40	GEEB	
C[C@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	12942959	NXLDSYXQCJNCCF-YVEFUNNKSA-N	379.372	2.218	30	40	GEEB	
COc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)c([N+](=O)[O-])c1	18227564	SEMGAZNWASIYPF-UHFFFAOYSA-N	384.377	2.055	30	40	GEEB	
Cc1ccc(/C=N/N=C(/c2cccc([N+](=O)[O-])c2)C23CN4CN(CN(C4)C2)C3)o1	19320100	JRISZVIHADHYDE-VNQVNTLBSA-N	394.435	2.125	30	40	GEEB	
Cc1oc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C#N)c1C	22806694	WRIWXIPEIYCJMV-UHFFFAOYSA-N	377.448	2.396	30	40	GEEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOC)ccc1O	102875340	RHGZHRWCJXROPW-HVESIFNPSA-N	387.388	2.452	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1	206603198	MWDKPXRBXNPSQH-DUXPYHPUSA-N	391.431	2.123	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N\Cc3ccccc3OC)C2=O)cc1	408528018	APEAEHYMFNREFQ-YQODDJSKSA-N	381.388	2.174	30	40	GEEB	
CC(=O)N1CC[C@@H](CN(C)C(=O)C2CCN(c3ccc(C#N)cc3F)CC2)C1	571174225	HETCPIGVIFAMOZ-KRWDZBQOSA-N	386.471	2.241	30	40	GEEB	
CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5307252	ANAUNPNCZCKBAK-NHWLHPCLSA-N	395.550	2.400	30	40	GEEB	
COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2cc(Cl)ccc2Cl)c1	15544271	MKIJWMCVMXKEGV-CYBMUJFWSA-N	397.214	2.253	30	40	GEEB	
CC(C)N(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1cnn(C)c1	58201179	CHWDVDBNEZCCNV-UHFFFAOYSA-N	377.452	2.327	30	40	GEEB	
Cc1ccc(NC(=O)/C(=N\N(C)C)[C@H]([C@H]2OC(=O)c3ccccc32)[N+](=O)[O-])cc1	104297117	BDTWIWNBXPDRRC-SBMNUJMVSA-N	396.403	2.408	30	40	GEEB	
C=CCn1ncc(CN2[C@H]3CC[C@H]2c2cnc(N4CCOCC4)nc2C3)c1C	257239913	HRIOPBLATUGSEH-PXNSSMCTSA-N	380.496	2.266	30	40	GEEB	
N#CCCN(C(=O)COC(=O)c1ccc(NC(N)=O)cc1)c1ccc(F)cc1	3522886	OIZLBEFSFGIPKR-UHFFFAOYSA-N	384.367	2.420	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21	5245732	SZOFLSJRKLCEAJ-OFXSGMSSSA-N	384.910	2.166	30	40	GEEB	
N#Cc1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1Cl	57840294	JTLPUOKSVBOYEZ-UHFFFAOYSA-N	382.763	2.244	30	40	GEEB	
COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)ON=C1C[C@H]2CC[C@H](C1)N2C	100539453	GYQMOMSUCSNDRP-CHWSQXEVSA-N	376.413	2.439	30	40	GEEB	
Cc1cccc(C)c1NC(=O)[C@H]1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/N	104278237	BWJPYULRLZRXOR-BHFHOQOQSA-N	378.432	2.363	30	40	GEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(F)c1	225108226	WNCRSOGDLRTRKG-UHFFFAOYSA-N	392.408	2.269	30	40	GEEB	
N#Cc1ccc(N2C[C@]3(CCN(C(=O)Cc4ccc(F)cn4)C3)CC2=O)cc1	1614947517	ZBPHCMVISZCFAP-OAQYLSRUSA-N	378.407	2.290	30	40	GEEB	
Cc1nc(C)c(-c2ccc(N3CCN(c4nccc(C#N)n4)CC3)nn2)s1	1888897300	QNASJXCWNICSDM-UHFFFAOYSA-N	378.465	2.205	30	40	GEEB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C#N)cc1	6657936	BERHEQWINYHWRL-ZHACJKMWSA-N	388.427	2.483	30	40	GEEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)s1	225195193	RATAABYYPPPEOL-UHFFFAOYSA-N	384.508	2.464	30	40	GEEB	
C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC(C)C)[C@]12C(=O)Nc1ccccc12	5482486	NJKSHPRTIYLYSC-NRFANRHFSA-N	398.415	2.032	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NCCCN1CCO[C@@H](c2ccccc2)C1	17178532	UZRHOCYFAJVYSO-HXUWFJFHSA-N	392.459	2.077	30	40	GEEB	
COc1ccc(C)cc1NC(=O)CO/N=C(/N)CC(=O)NC1CCCCC1	6048469	OWVHQHQFZKAGNV-UHFFFAOYSA-N	376.457	2.070	30	40	GEEB	
Cc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3s2)/C(=N\N)C1=O	17189784	ZAQWKRIDRLFICA-UJLHSTPFSA-N	392.440	2.454	30	40	GEEB	
C/C(=N/NC(N)=S)C(=S)Nc1ccc(I)cc1	68572209	HNGXFQWLQDXMFV-NSIKDUERSA-N	378.264	2.240	30	40	GEEB	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)NC[C@H]2CCc3nccn3C2)n1	548067554	UNIIZEOOYXHXSN-CYBMUJFWSA-N	395.854	2.978	30	40	GEEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	4889383	YFOAOCKUMBFALW-RBSFLKMASA-N	384.436	2.040	30	40	GEEB	
COc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1NS(C)(=O)=O	32771537	GPRXAYJYAXNMFH-LBPRGKRZSA-N	388.449	2.377	30	40	GEEB	
CC(C)(C)OC(=O)NC[C@@H]1CCCCN1CC(=O)N(CCC#N)CCC#N	58196197	MMXWUISTYLICNS-INIZCTEOSA-N	377.489	2.022	30	40	GEEB	
N#CCSc1ccccc1NC(=O)CN1CC[C@H](OCCN2CCCC2)C1	84506034	VZULDOSHDFQTAB-KRWDZBQOSA-N	388.537	2.427	30	40	GEEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)[C@@H]2CCCC[C@@H]2C(N)=O)c1	95430688	JXZKXQXNYYEXSY-ZWKOTPCHSA-N	385.464	2.385	30	40	GEEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccco1	102513594	SCUTXUBHHABIJM-HVESIFNPSA-N	378.388	2.383	30	40	GEEB	
COC(=O)C(C(=O)OC)[C@H](c1ccccc1)[C@H](C(=O)c1ccccc1)[N+](=O)[O-]	2287967	YMLAXZBQLKQDKF-DOTOQJQBSA-N	385.372	2.261	30	40	GEEB	
N#CCCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccccc1	6566331	UEQSWRCAAJDKHZ-UHFFFAOYSA-N	380.433	2.407	30	40	GEEB	
N#Cc1ccc(COC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1	6850759	CKKBUEBYRSWRLZ-QGZVFWFLSA-N	395.440	2.215	30	40	GEEB	
C=CCn1c(SC[C@@H](O)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	32751172	BXHIBWMFCXSVOR-LSDHHAIUSA-N	379.507	2.192	30	40	GEEB	
CC(=O)NCc1ccc(S(=O)(=O)/N=C(\O)c2ccc3c(c2)CCO3)s1	58047949	MPWCPDDPBRZZQA-UHFFFAOYSA-N	380.447	2.013	30	40	GEEB	
CCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)c1ccccc1	58180767	ZUXRXXLGLYVQRC-OAQYLSRUSA-N	376.416	2.378	30	40	GEEB	
O=C(NCCNC(=O)[C@](F)(Cl)C(F)(F)F)[C@](F)(Cl)C(F)(F)F	100614736	GOSUCCWEBITVHA-PHDIDXHHSA-N	385.038	2.153	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccsc1)c1ccco1	244983760	IQCBMRYDWTWTEE-IBGZPJMESA-N	381.413	2.204	30	40	GEEB	
COCc1noc(CN2CCN(c3c(C#N)cnc4c(C)cccc34)CC2)n1	614827563	GEFZCSXTWXNIBV-UHFFFAOYSA-N	378.436	2.267	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(c5cccnc5C#N)C[C@@H]4C3)ncn2)n1	2086865363	QAIJZQNTEBOHEH-IAGOWNOFSA-N	386.463	2.118	30	40	GEEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2	4291632	GKZYIAQUGGPEFM-INIZCTEOSA-N	390.443	2.156	30	40	GEEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	5249801	UXKBZXPAQVNTLF-JPHUNPSUSA-N	378.397	2.327	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1	7071005	CNWNIRRGJMNSCG-UHFFFAOYSA-N	375.494	2.408	30	40	GEEB	
C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1N1CCCC1=O)C1CC1	10611755	NVGVPXLUJPRMFX-IBGZPJMESA-N	389.839	2.432	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C(=O)NC1=S	1202768	CKUMOTRKQILGQL-DHZHZOJOSA-N	394.294	2.328	30	40	GEEB	
C=CCn1c(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)nc1=S	2439441	ZHKZDKAIBMZBNN-LBPRGKRZSA-N	376.390	2.487	30	40	GEEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2	5752580	JDMRWKAZMKXARI-QHHAFSJGSA-N	395.327	2.390	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)cc1	32628640	WENUNKJERCFSDC-UHFFFAOYSA-N	385.445	2.360	30	40	GEEB	
CCS[C@H]1C(C(=O)c2ccc(OC)cc2OC)=C(CC(=O)O)C(=O)N1C	62716278	UZSJVWGBKZIOOF-SFHVURJKSA-N	379.434	2.209	30	40	GEEB	
C=CC(C)(C)[C@]12C[C@H]3C(=O)N/C(=C/c4c[nH]cn4)C(=O)N3[C@H]1Nc1ccccc12	105368662	SPWSUFUPTSJWNG-OPBYXSDOSA-N	389.459	2.383	30	40	GEEB	endogenous,in-man
O=S(=O)(c1ccc(Cl)c(/N=C2\NCCCS2)c1)N1CCOCC1	8512834	WKCDAWNCWDISAU-UHFFFAOYSA-N	375.903	2.075	30	40	GEEB	
COc1ccc(F)cc1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	9908993	PTZMGXUSMGIOBN-HXUWFJFHSA-N	381.363	2.356	30	40	GEEB	
Cc1nc(C)c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)s1	35306724	KIDVRKSTVFEJPB-UHFFFAOYSA-N	378.479	2.483	30	40	GEEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(OC(F)(F)F)cc1	90743889	DPIBQZNPWOYABE-UHFFFAOYSA-N	392.333	2.496	30	40	GEEB	
C[C@H]1c2nc(CC(=O)NC3CCC3)cn2CCN1C(=O)c1cccc(C#N)c1	585097244	GZRGDKDUYKHPGX-AWEZNQCLSA-N	377.448	2.183	30	40	GEEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)c2cc(NC(=O)C=C)ccc2O)c1	1625081487	VLLUOVFHLVRKSR-UHFFFAOYSA-N	377.400	2.209	30	40	GEEB	
COc1nccnc1N(C)CC1CCN(c2nc(SC)ncc2C#N)CC1	1889125001	HXLIKSMGGASQPM-UHFFFAOYSA-N	385.497	2.222	30	40	GEEB	
O=C(CSc1ccccn1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	5622481	RNMKTUPTOCBKIG-UHFFFAOYSA-N	390.490	2.283	30	40	GEEB	
COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C#N)CCC3)cc1OC	6662100	GSTWNLSVFJAPFK-UHFFFAOYSA-N	399.472	2.423	30	40	GEEB	
COc1ccc(S(=O)(=O)/N=C(\N)NCCc2ccc(Cl)cc2)cc1OC	22625454	ZHSUXUQKWKYHQW-UHFFFAOYSA-N	397.884	2.193	30	40	GEEB	
COc1ccc([C@H](CNC(=O)COc2ccccc2C#N)N2CCOCC2)cc1	25461279	VIZHIAFISPFVDF-FQEVSTJZSA-N	395.459	2.135	30	40	GEEB	
CCOCCn1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1	225871717	JKBYOMRRZMZSBQ-UHFFFAOYSA-N	383.452	2.034	30	40	GEEB	
C=C1[C@H](O)[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]34C)O[C@H]2[C@H]1O	253388148	DXQHDILKRYSUPK-CUMCCONCSA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
CC(C)Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2cn(C)nc2c1=O	1565520369	PYFFLXZXKNCHLF-UHFFFAOYSA-N	396.476	2.388	30	40	GEEB	
CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C2=O)cc1	7126775	GEWAREBGAXCMSL-SFTDATJTSA-N	384.480	2.461	30	40	GEEB	
CCc1cc2c(=O)n(NC(=O)CCc3c(C)nn(CCC#N)c3C)cnc2s1	12874929	SAOKNEIZTSIMJR-UHFFFAOYSA-N	398.492	2.450	30	40	GEEB	
CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C=N/CCN1CCOCC1	18166370	IJKFLEPPBWNWGC-KGENOOAVSA-N	399.520	2.479	30	40	GEEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1ccccc1)c1nccn1C	32841820	DOOFBSBCXRUHLQ-FQEVSTJZSA-N	389.459	2.435	30	40	GEEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4nc(C)no4)CC3=O)n2)cc1	218239233	APHJATICDUOTRJ-UHFFFAOYSA-N	383.433	2.222	30	40	GEEB	
O=C(O)CCNS(=O)(=O)c1cccc(C(=O)/C=C/c2ccc(F)cc2)c1	12798037	PJVCOAUWZSPYHA-RMKNXTFCSA-N	377.393	2.475	30	40	GEEB	
CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1	409359858	NXZYHLXBAOMBKN-CYBMUJFWSA-N	381.388	2.315	30	40	GEEB	
N#CCOC(=O)[C@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12	3302901	CLVBMCZOPIGILB-IUODEOHRSA-N	381.251	2.406	30	40	GEEB	
C=CCn1c(SCC(=O)NC2CCN(C(=O)OCC)CC2)nnc1C1CC1	14248852	QLEDOODCOFUMBB-UHFFFAOYSA-N	393.513	2.171	30	40	GEEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	100150396	ASIUPUUVNQNFQY-NVNXTCNLSA-N	375.197	2.131	30	40	GEEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N([C@H]3C[C@H]4CC[C@H]3C4)C2=O)c1	408534056	KZQRUNUZZMXFDR-RKLWJJNISA-N	383.404	2.059	30	40	GEEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1	408742614	WUWSOGKOYSUJQS-XKYMITNMSA-N	383.389	2.057	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccccc2F)n2nnnc2N1	10232414	GJOWGBKVJGMRCR-CQSZACIVSA-N	385.380	2.199	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	32507251	QXEBKRBTKHHLFW-DTBUPQAHSA-N	382.507	2.343	30	40	GEEB	
N#C[C@@H](C(=O)Nc1cccnc1)c1nc2ccc(Br)cc2c(=O)[nH]1	89794051	QIZUMDWSNMYIRR-GFCCVEGCSA-N	384.193	2.326	30	40	GEEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	100936880	SFOLKTHNRCWAAE-HAGVPZETSA-N	394.396	2.207	30	40	GEEB	
C[C@]12OC3=C(C(=O)CCC3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)C[C@H]2[N+](=O)[O-]	254349890	PCUWLUHNCMDTPV-MXSMSXNCSA-N	377.418	2.009	30	40	GEEB	
COc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F	3448111	RYCXSQQCTFQJNF-UHFFFAOYSA-N	393.321	2.118	30	40	GEEB	
C=C(C)CNC(=S)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	7785160	PSADRLMAIXWCHK-UHFFFAOYSA-N	380.473	2.437	30	40	GEEB	
CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9359372	RJBRSHABYABIHI-SFHVURJKSA-N	385.416	2.429	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(C)ccc2OC)c1	32212335	FKGLEPXWILTTJD-UHFFFAOYSA-N	386.473	2.187	30	40	GEEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccc(F)cc2)C1=O	40122855	VTCSOTABRXQBNC-FQEVSTJZSA-N	380.379	2.493	30	40	GEEB	
COc1cc(/C=N/NC(N)=S)ccc1OCCOCCOc1ccccc1	6181259	ZFQDYTLLQWIKRM-KGENOOAVSA-N	389.477	2.337	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	32508399	JDWCACXJUCVHIU-UICBKRPASA-N	382.507	2.487	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32634516	BEKRDBXYHMTNJB-OIHRWXRTSA-N	388.898	2.360	30	40	GEEB	
C/C(=N\c1ncn(Cc2ccc(F)cc2Cl)n1)c1c(O)[nH]c(=O)sc1=O	101406658	VNHBZVCVSXOUNF-FBCYGCLPSA-N	395.803	2.075	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1	103888006	WJYFSFISXQCGNQ-GHNGSUTGSA-N	382.416	2.467	30	40	GEEB	
O=C(O)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1	3472153	MWWADYPVQRXZMD-CXUHLZMHSA-N	383.223	2.460	30	40	GEEB	
CN1CCN(CCCNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](c2ccccc2)C1	26873888	BZOAQWFPODSEGH-OAQYLSRUSA-N	398.532	2.215	30	40	GEEB	
C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	33830334	MUVGVMUWMAGNSY-BRSGZFOASA-N	382.460	2.476	30	40	GEEB	
COC(=O)[C@@H](NS(=O)(=O)c1cc(C#N)ccc1C)c1cc(C)c(O)c(C)c1	96008948	TVIYGOHHBBSOTG-KRWDZBQOSA-N	388.445	2.382	30	40	GEEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)NC1=S	2889276	ZLEPKZCHLSIXPY-GXDHUFHOSA-N	382.397	2.458	30	40	GEEB	
CCOc1ccc(/C=N/OCC(=O)NCc2ccc3c(c2)OCO3)cc1OC	3376762	WDXLHSWZTNZQOO-SSDVNMTOSA-N	386.404	2.490	30	40	GEEB	
COc1ccc(C/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	4963772	DTFIDKGHVVGHGF-WOJGMQOQSA-N	378.410	2.281	30	40	GEEB	
COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	13059789	ONBKYKGVDLLWFZ-UHFFFAOYSA-N	387.461	2.347	30	40	GEEB	
C[C@@H](C1CC1)N(CCC#N)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1	97163125	SDFPFTCCKILIFS-HNNXBMFYSA-N	382.464	2.084	30	40	GEEB	
C=CCN(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccccc1	9054013	GHOSZPPJQQOFNO-UHFFFAOYSA-N	387.461	2.460	30	40	GEEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cs1	10134035	UUVZUGPQMIQRMU-NSHDSACASA-N	389.433	2.331	30	40	GEEB	
N#CC1(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCCC1	12783468	NJCZMHOAVJMANE-UHFFFAOYSA-N	387.505	2.092	30	40	GEEB	
CNC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1	33338129	HECYNWIQGVZFLB-JAIQZWGSSA-N	380.364	2.007	30	40	GEEB	
C=CCn1c(SCC(=O)NC(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3572811	ANIYGMUJNFGKPY-SECBINFHSA-N	392.506	2.056	30	40	GEEB	
C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nnc1-c1ccoc1C	8852883	HSVDHMNSYHDOCJ-UHFFFAOYSA-N	385.449	2.420	30	40	GEEB	
CCCOc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])c(O)c1	9138514	YTINTEOUUIIWIU-VCHYOVAHSA-N	394.409	2.183	30	40	GEEB	
CCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	12806379	HGYJBHRZIUFVEW-UHFFFAOYSA-N	398.444	2.292	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	17028167	KZTNTBYIVKEAOJ-MPOGACDISA-N	381.523	2.010	30	40	GEEB	
Cc1cc(=O)c(O)c(CN2CCN(c3nc4c(cc3C#N)CCCC4)CC2)o1	71279079	NOIAOKOFHRLACI-UHFFFAOYSA-N	380.448	2.122	30	40	GEEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@]2(C)CCCC[C@@H]2C(=O)OC)c1	95993424	MMDKSDDZLNXUPL-VQIMIIECSA-N	394.493	2.003	30	40	GEEB	
CN(C)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101299905	ANAUNPNCZCKBAK-DXNFXHBHSA-N	395.550	2.400	30	40	GEEB	
CC(C)(C)c1cn2nc(N3CCCN(c4nccc(C#N)n4)CC3)ccc2n1	2087018074	JQFLGBBRFMCUTL-UHFFFAOYSA-N	376.468	2.405	30	40	GEEB	
C=CCn1c(SCC(=O)N2CCOCC2)nc2c([nH]c3ccccc32)c1=O	5106748	CAEJBANOSBHTDS-UHFFFAOYSA-N	384.461	2.015	30	40	GEEB	
CC[C@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@@H]1CCS(=O)(=O)C1	5643045	AWLHKSZQLWZYGD-LSDHHAIUSA-N	395.550	2.476	30	40	GEEB	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(C)cc1	20503814	AJDLTCMJPYUEEH-GBESFXJTSA-N	377.554	2.102	30	40	GEEB	biogenic,in-vitro
CC(C)CN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	58434608	BGOGAXZJESHBPF-UHFFFAOYSA-N	377.510	2.486	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	100937592	PZKJVQWMIJXSJO-LWPKIGSASA-N	376.862	2.491	30	40	GEEB	
CCNC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1	3318773	WIBBGPAMJZPZQN-XDHOZWIPSA-N	375.523	2.465	30	40	GEEB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccc(C#N)cc1	3343934	UNADYNFNJAQYQK-IBGZPJMESA-N	384.457	2.378	30	40	GEEB	
CC(=O)Nc1cccc(NC(=O)Cn2c(-c3cccnc3)ccc(C#N)c2=O)c1	4931833	HVWDKLLGTUSLOC-UHFFFAOYSA-N	387.399	2.379	30	40	GEEB	
C[C@@H](C(=O)N1CCS/C1=N\Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	12538553	CTUKWRGEDLDAAD-WPEHSRHDSA-N	397.500	2.458	30	40	GEEB	
CO[C@@H]1O[C@H]2CC[C@@H](c3ccccc3)C[C@@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O	25667081	BOUYGJIIMJDEAX-GFAIHXBESA-N	398.477	2.218	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(C(F)(F)F)cc1	70640183	MUCGDMLIKIMHQK-HNNXBMFYSA-N	377.322	2.365	30	40	GEEB	
COC(=O)C(=O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C	102952081	BSRHJCAGNIMNNV-AWEZNQCLSA-N	379.796	2.050	30	40	GEEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC	5369953	DDDMKQGWCBEXFO-CPQALAHRSA-N	388.898	2.360	30	40	GEEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	26539004	OEVOISYSMAWWDS-MRXNPFEDSA-N	393.443	2.399	30	40	GEEB	
Cn1cc(S(=O)(=O)/N=C(\O)CCCc2c[nH]c3ccccc23)cc1C(N)=O	42345729	FTEARZPNYQUFBI-UHFFFAOYSA-N	388.449	2.273	30	40	GEEB	
O=C1CCc2cc(OC/C(O)=N/S(=O)(=O)c3ccccc3F)ccc2N1	48588569	NJYFCIYFAVBKJQ-UHFFFAOYSA-N	378.381	2.435	30	40	GEEB	
CN(C)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101299898	ANAUNPNCZCKBAK-IUTYPILCSA-N	395.550	2.400	30	40	GEEB	
COc1ccc([C@@H](CC(=O)Nc2ccc(CC#N)cc2)NS(C)(=O)=O)cc1	225953626	OIGDJVXHWZJZHY-GOSISDBHSA-N	387.461	2.380	30	40	GEEB	
C=CCn1c(SCC(=O)OCC)nc2nc3c(cc2c1=O)COC(C)(C)C3	2299168	CCGOVLGMDZGLCX-UHFFFAOYSA-N	389.477	2.484	30	40	GEEB	
CCCCn1c(N/N=C(/C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C	4032250	ZQNSJSRKEUPZBI-UUYOSTAYSA-N	384.440	2.068	30	40	GEEB	
COc1cc(C(=O)OCC#N)cc(CN2C(=O)c3ccccc3C2=O)c1OC	5242468	RRBLRIVULQFMQB-UHFFFAOYSA-N	380.356	2.180	30	40	GEEB	
C[C@H]1CN(c2nc(O)c3c(n2)CN(Cc2cccc(C#N)c2)CC3)C[C@@H](C)O1	13566328	ZFOGUCOPHBDJAC-GASCZTMLSA-N	379.464	2.226	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)CC(=O)[C@]3(C)[C@@H]1C2	514288185	UITGVOXJDDHQNX-GZMFUDPNSA-N	378.465	2.262	30	40	GEEB	biogenic,in-vitro
COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5377913	RSVQPNVZNKTLFV-WTIYMYMHSA-N	382.507	2.343	30	40	GEEB	
CCn1c(=O)n(CC)c2cc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)ccc21	8391700	YPZYDNOUBDAUIO-UHFFFAOYSA-N	393.447	2.132	30	40	GEEB	
C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccccc1F	9512208	AUYPDJPXJGJIOL-UHFFFAOYSA-N	392.452	2.327	30	40	GEEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(N)=O	20026398	GAWWKYPFUBKBJH-UHFFFAOYSA-N	396.443	2.260	30	40	GEEB	
CNS(=O)(=O)Cc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1	97036814	ZHWNTFOGUOOCGO-UHFFFAOYSA-N	376.413	2.068	30	40	GEEB	
C=C1[C@H](O)[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]34C)O[C@H]2[C@@H]1O	253388149	DXQHDILKRYSUPK-FQWHMWOESA-N	392.492	2.030	30	40	GEEB	biogenic,in-vitro
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	408537039	UKNKTORGDIPKLN-CYBMUJFWSA-N	383.335	2.214	30	40	GEEB	
C/N=C1\S/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)N1C	408856837	LPWPJXWTBOWFGC-GGYZLSAUSA-N	386.271	2.411	30	40	GEEB	
COc1ccc(C(=O)/C=C2/NC[C@H]3c4ccccc4CCN3C2=O)cc1OC	4577225	GZIAUWSRQYWZMU-WQJNHMDYSA-N	378.428	2.500	30	40	GEEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1OC	5323010	NAIXRADEARQRQM-MRXNPFEDSA-N	389.404	2.177	30	40	GEEB	
N#CCCN(CCN1CCOCC1)Cc1c[nH]nc1-c1c(F)cccc1F	95430312	JDWVNCCWIHBHKC-UHFFFAOYSA-N	375.423	2.403	30	40	GEEB	
N#CC(C#N)=c1s/c(=C\c2c(F)cccc2F)c(=O)n1Cc1ccc(F)cc1	96920488	CUERPOOSWCIXSD-LSCVHKIXSA-N	397.381	2.402	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCC[C@H](C)C2)n1	260707648	AMTRNSHGHLYRRQ-AWEZNQCLSA-N	376.530	2.022	30	40	GEEB	
C[C@@H]1C[C@H]2CN(c3nccc(C#N)n3)C[C@H]2N1c1nccc(C(F)(F)F)n1	1888843151	NPWCQKNTOGIAGZ-NTZNESFSSA-N	375.358	2.261	30	40	GEEB	
Cc1nn(Cc2cc3c(cc2Br)OCCO3)c(=O)c(C#N)c1C	7384979	ZVZRBUGHWIPFLF-UHFFFAOYSA-N	376.210	2.314	30	40	GEEB	
COc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)C	13692745	RTEMKXRAPVGTDR-UHFFFAOYSA-N	376.438	2.072	30	40	GEEB	
C[C@]1(C(=O)NCC#Cc2cccc(NS(C)(=O)=O)c2)CC1(Cl)Cl	48331795	MVDQWLDNWPCFAS-CQSZACIVSA-N	375.277	2.110	30	40	GEEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccc2F)/C1=C(\O)c1cccs1	102562076	ODYAGOOBVXZZOE-UYTDBDHRSA-N	391.420	2.318	30	40	GEEB	
Cc1noc(C)c1CN1C[C@@]2(COCCN(Cc3ccc(C#N)cc3)C2)CC1=O	585104530	PCBSEFXLIBQLMN-JOCHJYFZSA-N	394.475	2.414	30	40	GEEB	
CCOC(=O)[C@H](C(C)=O)[C@H](C(=O)OCC)/C(C)=N/NC(=S)c1ccccc1	670421294	OGPPXKTZQVEYOQ-VTLGGBRFSA-N	392.477	2.275	30	40	GEEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN[C@@]4(C)CCS(=O)(=O)C4)[C@H]3C[C@@H]12	4045192	UMIIIYBLSXDHMJ-WDBHGICGSA-N	381.538	2.467	30	40	GEEB	biogenic
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3Cc2ccccc2)n(C)c1=O	4249319	UWZITUUWNUGLNH-HNNXBMFYSA-N	379.464	2.129	30	40	GEEB	
Cc1nn(CC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)c(=O)c(C#N)c1C	7385435	UMHAIEMHSAQWAA-UHFFFAOYSA-N	386.477	2.339	30	40	GEEB	
C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1	7594388	UYIJSQUBXJMJRN-UHFFFAOYSA-N	384.508	2.319	30	40	GEEB	
Cc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40391971	DWSADPJNZDUHOJ-CYBMUJFWSA-N	399.407	2.109	30	40	GEEB	
C#CCN1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)CC1	72312919	BRCICLRZIFTSOG-UHFFFAOYSA-N	399.495	2.289	30	40	GEEB	
C[C@H](C1CC1)N(CCC#N)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1	97163126	SDFPFTCCKILIFS-OAHLLOKOSA-N	382.464	2.084	30	40	GEEB	
CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	4857815	HTRTWBJHYUVCMS-INIZCTEOSA-N	380.496	2.295	30	40	GEEB	
COC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@@H]1c1ccc(C#N)cc1	12402735	JHENVWNARQZEPC-WOJBJXKFSA-N	396.443	2.150	30	40	GEEB	
C=CCn1c(SC[C@@H](O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	32900852	SNSDIRJHUKKBRZ-UKRRQHHQSA-N	397.497	2.331	30	40	GEEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)[C@H]1CCS(=O)(=O)C1	36418873	QOAXEYGLQYECGZ-STQMWFEESA-N	395.550	2.192	30	40	GEEB	
O=C1C[C@H](S/C(=N/c2ccccc2)NCCO)C(=O)N1c1ccccc1F	100064738	DNPCKUIJGZNIJQ-INIZCTEOSA-N	387.436	2.460	30	40	GEEB	
O=C1C(=O)N(CCO)[C@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	100466201	YUOPMHCHMOBJSS-IBOXJLQUSA-N	386.335	2.148	30	40	GEEB	
O=C(O)c1ccc(-n2cccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409405433	HBOPBFHVSWJKOC-DFEHZGFQSA-N	375.384	2.317	30	40	GEEB	
C=CCNc1nnc(SCC(=O)NCCc2ccc3c(c2)OCCO3)s1	9054439	PVCNKOLPRROHOS-UHFFFAOYSA-N	392.506	2.358	30	40	GEEB	
O=C1N[C@H]2C=CC=C[C@H]2/C1=N\Nc1nc2ccccc2c(=O)n1-c1ccccc1	101654670	GTCBVNSLBNEFGJ-LNOCPPJBSA-N	383.411	2.394	30	40	GEEB	
C=CCN(c1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1	224374471	MWFIAXIFZOQTOF-UHFFFAOYSA-N	399.516	2.456	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)s1	23040972	GPFDKCFPQLSYBN-UHFFFAOYSA-N	375.475	2.075	30	40	GEEB	
CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@@H]1c1cnn(CC)c1	17080793	HLTAEWDZIAJCCZ-GOSISDBHSA-N	395.419	2.025	30	40	GEEB	
CC(C)c1ccc(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	6658864	KHNXSFWPUXFNJN-PFANNTFUSA-N	377.491	2.325	30	40	GEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1ccco1	6813950	CFAJMFQIBBMCBD-WOOAAIBNSA-N	396.443	2.424	30	40	GEEB	
C=C(Cl)COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C	22988118	DFVODBMBTXBSPN-HNNXBMFYSA-N	389.857	2.056	30	40	GEEB	
O=C(O)c1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1	100119752	RKRRTHBMNDJIQQ-UHFFFAOYSA-N	378.384	2.420	30	40	GEEB	
CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)C(=O)NC1=S	408913593	VQIOMYAAFSNKOL-MHWRWJLKSA-N	377.425	2.394	30	40	GEEB	
CC(=O)N1CCN(c2ccc(NC(=O)CSc3ncccc3C#N)cc2)CC1	9295508	QIGBRBSTRRCKQM-UHFFFAOYSA-N	395.488	2.353	30	40	GEEB	
C=CCn1/c(=N/C(=O)c2ccccc2F)sc2cc(S(N)(=O)=O)ccc21	100874822	YJZKNHYPKGDJJX-JZJYNLBNSA-N	391.449	2.416	30	40	GEEB	
COC(=O)Cn1c(C)c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409347107	LZKXDZMOEMCSFY-UHFFFAOYSA-N	390.399	2.420	30	40	GEEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](OCCO)c1cccs1	575619504	GFGDIZORMSFXRP-AWEZNQCLSA-N	393.852	2.078	30	40	GEEB	
C=CCn1c(SCC(=O)N2CCCC2=O)nc2cc(Cl)ccc2c1=O	3441591	YSBPJBRBHGOSSH-UHFFFAOYSA-N	377.853	2.477	30	40	GEEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cc(OCC)c(O)cc2Br)C1=O	4689793	MJAGBAFLLYFMRE-UXBLZVDNSA-N	395.209	2.201	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1	9658254	IDTOMTMFQNORTG-UHFFFAOYSA-N	398.469	2.369	30	40	GEEB	
NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccccc2)S1	100086815	CIQWHNGPEZUBJV-YGCDDZCOSA-N	383.429	2.422	30	40	GEEB	
CCn1c(=O)/c(=C/c2ccc(F)cc2F)s/c1=C(\C#N)C(=O)C(C)(C)C	105624012	XVPUIVJLVDXTJT-VPWBUPDASA-N	376.428	2.326	30	40	GEEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC[C@@H](C)O)C[C@H]1C)C2=O	604405384	ZVTBQAHEYLNPEF-HQVAUKCESA-N	395.839	2.134	30	40	GEEB	biogenic
N#Cc1cccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1	2645225	RXSRNIWOCPANJK-UHFFFAOYSA-N	388.383	2.010	30	40	GEEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O	5290179	OPIJTTJYUJBJJW-IOHHAYIISA-N	389.477	2.476	30	40	GEEB	
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1	12734537	GEKXSJRSYJDLPE-JTQLQIEISA-N	393.328	2.214	30	40	GEEB	
COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)ON=C1C[C@@H]2CC[C@@H](C1)N2C	100539463	GYQMOMSUCSNDRP-STQMWFEESA-N	376.413	2.439	30	40	GEEB	
O=C(O)COc1ccc(Br)cc1/C=N\N1C(=O)CSC1=S	409345365	LQNUKWRNGUXWEN-CPSFFCFKSA-N	389.252	2.107	30	40	GEEB	
COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O	4680740	TXZDNQAXEFOUBY-YBFXNURJSA-N	387.417	2.035	30	40	GEEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1	12821591	WTZNLMQVQONSLW-UHFFFAOYSA-N	380.491	2.318	30	40	GEEB	
Cc1nc(N=C2NCN(Cc3ccc4c(c3)OCO4)CN2)nc2ccccc12	19320598	FUVQKIUHTBVJAC-UHFFFAOYSA-N	376.420	2.264	30	40	GEEB	
N#Cc1ccc(OCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1	23561188	XJOAQRXBBKKESA-FQEVSTJZSA-N	383.423	2.266	30	40	GEEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(C2CCCC2)CC1	58191906	ROSZVCZRTGCMHT-UHFFFAOYSA-N	378.480	2.243	30	40	GEEB	
COC(=O)c1cccc(OCCN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1	60086118	SGOPENPIQJJFOW-OAQYLSRUSA-N	393.399	2.191	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101318017	LIYAUHWLYPEMEU-NJBBVTFCSA-N	396.490	2.063	30	40	GEEB	
CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1	104371186	IFHYCNQWRHREMW-VUODPORTSA-N	383.448	2.438	30	40	GEEB	
COc1ccc(C(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cc1OC	245053414	OTIWODFPTNCWSJ-SHTZXODSSA-N	382.420	2.485	30	40	GEEB	
O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1/N=C/c1ccc(O)c(O)c1	1611050	HLRPWOJNBHABAJ-GZIVZEMBSA-N	393.321	2.326	30	40	GEEB	
CCCCCCCCCn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C	1797199	GHBALAKSWCPRIX-UHFFFAOYSA-N	396.513	2.361	30	40	GEEB	
Cc1sc2[nH]c(CN3CCN(c4ccc(C#N)cn4)CC3)nc(=O)c2c1C	48285894	ZTTJJGQKJMHVPT-UHFFFAOYSA-N	380.477	2.190	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c(C)c1	102699931	GJDPGCRUCNGDBR-LFVOPCPISA-N	395.459	2.382	30	40	GEEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(C)n1	102751353	OLADHBXCMCDABO-UYTDBDHRSA-N	386.477	2.138	30	40	GEEB	
C#CCOc1c(Br)cc([C@@H]2CC(=O)N=C3N=CNN32)cc1OCC	409374832	AGYJSHOCQATEHH-LBPRGKRZSA-N	391.225	2.036	30	40	GEEB	
C=CCN1C(=O)C[C@@H](C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1	13115947	ZBOKXKGYZDWCEJ-DPHDRGAJSA-N	375.450	2.117	30	40	GEEB	
COc1cccc(N2CCN(C3=NC(=O)[C@H](C#N)C4(CCC(C)CC4)N3)CC2)c1	20636686	CINZWFKFGXDWTO-UEUGHCDMSA-N	395.507	2.392	30	40	GEEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2nccnc2c1	36389698	ZMXXIWAEVKRVBH-UHFFFAOYSA-N	395.444	2.353	30	40	GEEB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n1	44654421	KMUDOCJPYNSJJK-ZDUSSCGKSA-N	393.495	2.416	30	40	GEEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@@H]2Cc3ccccc3CO2)CC1	239578936	DBKXQFYZQKZHNC-LNLFQRSKSA-N	378.432	2.296	30	40	GEEB	
N#CC1(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)CCCC1	7252179	OFXZLVJZJXJVDN-LJQANCHMSA-N	396.491	2.219	30	40	GEEB	
Cc1ccc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c(C)c1	12751173	RGAIUTSKHVCPNN-UHFFFAOYSA-N	385.489	2.454	30	40	GEEB	
Cc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3Cl)CN2)cc1	19332657	LWHAPNYOMQPGNZ-UHFFFAOYSA-N	378.885	2.303	30	40	GEEB	
C=CCN(Cc1cccs1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1	32908342	HMHZSHLFWCHNBS-UHFFFAOYSA-N	382.445	2.310	30	40	GEEB	
COC(=O)[C@H](CCSC)NCC(=O)Nc1sc2c(c1C#N)CCCC2	34858957	GRZFPEOXGGTYKS-ZDUSSCGKSA-N	381.523	2.321	30	40	GEEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C	101316686	TVTJNPYFKBLZBA-UICBKRPASA-N	382.507	2.058	30	40	GEEB	
C=C(C)CN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C	5148199	YPZCLCKNMCAKNS-UHFFFAOYSA-N	384.484	2.271	30	40	GEEB	
CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5243362	USWPCAYORGDOIJ-MKRGEVTBSA-N	396.534	2.277	30	40	GEEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(F)c1	8049379	MZROCTRAUPGTGL-UHFFFAOYSA-N	379.388	2.436	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3ccccc3o2)CC1	20685168	IDMHBTYLPZCQER-UHFFFAOYSA-N	382.445	2.206	30	40	GEEB	
CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)c(OC)c2OC)n1	24037735	MNCNPVVLNBFLEB-KEBDBYFISA-N	375.433	2.207	30	40	GEEB	
CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	32760373	GXOFUQUKDLMDOU-GFCCVEGCSA-N	386.857	2.187	30	40	GEEB	
COC(=O)c1cccc(S(=O)(=O)/N=C(\O)[C@H]2COc3ccccc3C2)c1	69370043	DXCMGXDNNWGYHW-CQSZACIVSA-N	375.402	2.370	30	40	GEEB	
COc1ccc(CC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cc1OC	252549043	QQJJAWAFNXFACB-WKILWMFISA-N	396.447	2.414	30	40	GEEB	
CCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C	8426346	BPLDWLAKLRVJPS-UHFFFAOYSA-N	382.486	2.049	30	40	GEEB	
O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)c(O)cc1O	16383067	GYVXFQQQJCYEAG-ULINRVDDSA-N	391.221	2.391	30	40	GEEB	
CC(C)n1ccc(/C(O)=N/S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)n1	89894088	FMNDGCRINLPQLM-LBPRGKRZSA-N	386.474	2.108	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(=O)OC)cc2)NC(=O)N1	96551378	QDEHTOIIHHYFKT-MRXNPFEDSA-N	394.383	2.137	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(-c4ccncc4)n3)CC1)CCOC2	2087043853	UUNWHLFCMLYJPS-UHFFFAOYSA-N	399.458	2.205	30	40	GEEB	
Cn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O	5416305	FXFWEAGGYRPNQW-UHFFFAOYSA-N	396.790	2.254	30	40	GEEB	
N#CCSc1ccccc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	5959970	PZQODKPZSJCDQR-UHFFFAOYSA-N	396.384	2.445	30	40	GEEB	
COc1ccc(-c2nc(SCC(=O)NCC(F)(F)F)[nH]c(=O)c2C#N)cc1	30587771	WSETXGWTAQPPMQ-UHFFFAOYSA-N	398.366	2.088	30	40	GEEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)s1	6812782	VOPWWKUNDVMPPF-HNNXBMFYSA-N	386.477	2.295	30	40	GEEB	
N#Cc1ccccc1OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	12901397	SPZYRMXNPIEZBL-KRWDZBQOSA-N	376.478	2.285	30	40	GEEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1	13732491	BGHBRMCQGJUTMX-GOSISDBHSA-N	382.464	2.177	30	40	GEEB	
N#CCCN(C(=O)CCC(=O)N[C@H]1CCO[C@@]2(CCOC2)C1)c1ccccc1	95457953	ZXCPZELCTOIEEJ-UWJYYQICSA-N	385.464	2.168	30	40	GEEB	
CN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccccc1C#N	5933120	OFXPLEMBJHXRGH-UHFFFAOYSA-N	383.351	2.235	30	40	GEEB	
C=CCOc1ccccc1/C=C1/SC(=S)N([C@@H](CC(=O)O)C(=O)O)C1=O	6856094	MXASAHLXVYVTHA-ZWSXMNCCSA-N	393.442	2.381	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	13554561	NHSXBBKITZPMQS-MCYOWCNASA-N	384.498	2.121	30	40	GEEB	
N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	14069477	VGQJANWSMSNVLO-UHFFFAOYSA-N	380.832	2.257	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2	24839862	HQZQLHAICQWOQC-UHFFFAOYSA-N	377.404	2.196	30	40	GEEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OC	409124239	AQRYTXUSESDVST-KPKJPENVSA-N	381.793	2.482	30	40	GEEB	
C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccccc2C)c(=O)n1C	8706147	NCRLYQVTBJMEIG-UHFFFAOYSA-N	392.463	2.025	30	40	GEEB	
CN(CCC#N)C(=O)COC(=O)c1nccnc1-c1nc2ccccc2s1	12856992	OYOYYXLROSWBJW-UHFFFAOYSA-N	381.417	2.282	30	40	GEEB	
C=C(C)CN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)SC1=S	96935962	KEQNBFMIQKVEFK-VGOFMYFVSA-N	378.475	2.337	30	40	GEEB	
COc1ccc(OC)c2c1CN(CC(=O)N(C)C1(C#N)CCCCC1)C[C@@H]2O	30588628	KJGMTQPJWYXGOY-INIZCTEOSA-N	387.480	2.238	30	40	GEEB	
CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)OCC(F)(F)F)c1	48894887	LJDCQJAMPPDFMS-UHFFFAOYSA-N	397.190	2.120	30	40	GEEB	
Cc1cnc(CCNC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)c(C)c1	594242594	SVDJQCPHGYIREA-FQEVSTJZSA-N	391.475	2.213	30	40	GEEB	
C=CCn1c(SCC(=O)NN2C(=O)N[C@@](C)(CC)C2=O)nc2ccccc21	25057793	PPBRDENTPOOEJA-SFHVURJKSA-N	387.465	2.066	30	40	GEEB	
C=CCNC(=O)CN1CCN(c2ncnc3sc4c(c23)CC[C@@H](C)C4)CC1	57350598	XMMWHXCMIPBIMR-CQSZACIVSA-N	385.537	2.240	30	40	GEEB	
CS[C@H]1C(C(=O)c2ccc(F)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716368	IHAFWQMMPZOEEB-DJJJIMSYSA-N	393.436	2.490	30	40	GEEB	
COc1ccc(C2=NN(CCO)C(=O)/C2=N/Nc2ccc3ncccc3c2)cc1	102033635	PIDZSACKLABDTH-HIXSDJFHSA-N	389.415	2.250	30	40	GEEB	
CN1C[C@@H](COCc2cccnc2)[C@]2(CCN(C(=O)C3(C#N)CCCC3)C2)C1	585102782	HLPKBRXZDZOAKG-SIKLNZKXSA-N	382.508	2.462	30	40	GEEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(c5ccc(C#N)nc5)C[C@@H]4C3)ncn2)n1	2086865325	KLFGTBVSLBLHJN-IAGOWNOFSA-N	386.463	2.118	30	40	GEEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1N1C(=O)c2ccccc2C1=O	3236446	AEVYAOZMBGRGDN-UHFFFAOYSA-N	376.397	2.020	30	40	GEEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(F)c1)C1=C(N2)c2ccccc2C1=O	3646518	MHAIZYLVTSGNTA-AWEZNQCLSA-N	375.359	2.378	30	40	GEEB	
COc1cc([C@@H]2C(C(N)=O)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC#N	5705817	GGYSYQUHDNRCAG-INIZCTEOSA-N	397.431	2.010	30	40	GEEB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1	14330157	NWONFUUGUUJOKC-UHFFFAOYSA-N	399.476	2.177	30	40	GEEB	
C=CCSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)s1	16685360	QYEOFBINRMAKLA-MGPLVRAMSA-N	395.510	2.255	30	40	GEEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)c1	16956601	GTWRMBARSLRQSN-GOSISDBHSA-N	381.432	2.230	30	40	GEEB	
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1ccccc1C#N	89960981	SZNBYLRWFCHBFP-UHFFFAOYSA-N	395.415	2.195	30	40	GEEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O	409123197	ACHQIHCYZIFOAH-XYOKQWHBSA-N	395.209	2.080	30	40	GEEB	
Cn1nc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2c1=O	2634817	NHBLPJSURSYMAG-UHFFFAOYSA-N	390.399	2.037	30	40	GEEB	
C=CCn1c(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)nc2ccccc21	8425063	DMFBOXIUBJLUQN-QGZVFWFLSA-N	379.507	2.008	30	40	GEEB	
COc1cccc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)c1	13878678	ILFLTBKHEQYAQM-LDADJPATSA-N	392.506	2.266	30	40	GEEB	
CCOC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1	20622871	ZPLSGGCHEYXOIZ-UHFFFAOYSA-N	398.507	2.242	30	40	GEEB	
C[C@H](Sc1nnc(C2CC2)n1CCC(N)=O)C(=O)Nc1cccc(C#N)c1	23364645	GMEFFKHPHSFKHI-NSHDSACASA-N	384.465	2.022	30	40	GEEB	
COc1ccccc1[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1nccn1C	12535013	MWYZHVBLTDSCHV-SFHVURJKSA-N	382.445	2.368	30	40	GEEB	
Cn1c(NCc2ccccc2COc2ccccc2)c(C#N)c(=O)n(C)c1=O	12616423	YBKAWKZYQKDXMJ-UHFFFAOYSA-N	376.416	2.147	30	40	GEEB	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C	9158782	JWQLOALITYJBBB-UHFFFAOYSA-N	375.425	2.308	30	40	GEEB	
C=CCN(C(=O)c1nn(-c2ccc(C)cc2)c2c1CCC2)[C@@H]1CCS(=O)(=O)C1	57238634	NCNWCJQKBYCAIF-QGZVFWFLSA-N	399.516	2.485	30	40	GEEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	9112615	NERPAYVJMSWFQK-ZDUSSCGKSA-N	392.506	2.097	30	40	GEEB	
Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)n1	4058858	UISMWEZZOSYFMG-UHFFFAOYSA-N	397.460	2.460	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5323886	LJWGUIXGRDYBRM-MKRGEVTBSA-N	395.550	2.400	30	40	GEEB	
C=CCn1c(SCC(=O)N[C@H](C)COC)nc2sc(CC)cc2c1=O	6225107	YGWSZGHMVNQJPJ-LLVKDONJSA-N	381.523	2.450	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NCCCN1CCO[C@H](c2ccccc2)C1	17178534	UZRHOCYFAJVYSO-FQEVSTJZSA-N	392.459	2.077	30	40	GEEB	
N#CCCN(CCC#N)C(=O)COC(=O)c1cc(F)ccc1Br	22886561	ZIYFFZDXEYTQRY-UHFFFAOYSA-N	382.189	2.401	30	40	GEEB	
Cc1cc(C)n2nc(CCCNC(=O)COc3ccccc3F)c(C#N)c2n1	32913234	FDYYQUALRRKIJA-UHFFFAOYSA-N	381.411	2.485	30	40	GEEB	
CC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)CC1	58224304	IOPVCUGTNPHMGH-QGZVFWFLSA-N	375.494	2.217	30	40	GEEB	
CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)Cc2nc3ccccc3s2)CC1	92617215	XLNSNGUZEGSHMT-QGZVFWFLSA-N	385.537	2.420	30	40	GEEB	
CC1(C)CC(=O)C(=CNCCN2CCN(CCc3ccccc3)CC2)C(=O)C1	100428258	GNGXQWPBXFAYPW-UHFFFAOYSA-N	383.536	2.278	30	40	GEEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccco2)/C1=C(\O)c1ccccc1	102930555	OMTYJNCCLPTHLL-LFVOPCPISA-N	396.443	2.424	30	40	GEEB	
N#Cc1ccc(OCC[C@H]2CO[C@H]3CN(C(=O)c4cccc(C#N)c4)C[C@@H]23)nc1	585094047	QBTQXGXNZODYAK-UFYCRDLUSA-N	388.427	2.381	30	40	GEEB	
NC(=O)COc1ccc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)cc1	1105161	MLGOUCBSSZFIAE-AFPJDJCSSA-N	382.445	2.083	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21	5245742	SZOFLSJRKLCEAJ-AYGAQVIVSA-N	384.910	2.166	30	40	GEEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	6448804	UNOZOLFMBOZGIE-UYTDBDHRSA-N	382.328	2.101	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O	12373995	UQHSNBCUBPYNJO-UHFFFAOYSA-N	381.436	2.023	30	40	GEEB	
C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	13939722	PDOKVSQQTRRQOS-GDNBJRDFSA-N	375.402	2.307	30	40	GEEB	
COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C	21170085	UVQNTCVCQLKHFM-UHFFFAOYSA-N	397.387	2.310	30	40	GEEB	
C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	24509355	HOVHEPJEYHGXDJ-KRWDZBQOSA-N	390.371	2.304	30	40	GEEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@H]1Cc2ccccc2O1	25128992	SCXXTAPOBBJEKI-QGZVFWFLSA-N	375.432	2.270	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)OCO3)cc1C(F)(F)F	42315453	FABJYIFWPHWNPU-UHFFFAOYSA-N	398.318	2.424	30	40	GEEB	
C=CCn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(S(N)(=O)=O)ccc21	100874601	MGXBSKFILXZYOI-JZJYNLBNSA-N	391.449	2.416	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNC(=O)COc2ccc(Cl)cc2)CC1	206602711	VCHPPPZZLTXNED-UHFFFAOYSA-N	385.855	2.413	30	40	GEEB	
N#CCc1ccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1	219433486	GMESMMDFKRWSSY-UHFFFAOYSA-N	383.429	2.316	30	40	GEEB	
C[C@H]1c2nc(C(=O)NCc3ccco3)cn2CCN1C(=O)c1cccc(C#N)c1	585096422	NCIINUFDAJHLSJ-AWEZNQCLSA-N	389.415	2.495	30	40	GEEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1	13736090	KALDICRPHVHIKC-QGZVFWFLSA-N	395.419	2.485	30	40	GEEB	
C=CCn1c(SC[C@@H](O)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	32751168	BXHIBWMFCXSVOR-HUUCEWRRSA-N	379.507	2.192	30	40	GEEB	
CCOc1c(Br)cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1OC	97940144	XJBMPOAJCOSKLR-QPJJXVBHSA-N	398.209	2.477	30	40	GEEB	
CN(C)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101299893	ANAUNPNCZCKBAK-SYWZAZHRSA-N	395.550	2.400	30	40	GEEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COC)S[C@H]2CS(=O)(=O)C[C@@H]21	101317152	RNQUVRDZQZXEGI-JSKCELRFSA-N	396.534	2.059	30	40	GEEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc(O)cc1	408726838	NHEJEXQOPFJBSD-BUVRLJJBSA-N	397.483	2.240	30	40	GEEB	
CSc1nc(C)cc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1	1888859950	AATUFXNZYFKBJE-UHFFFAOYSA-N	382.493	2.173	30	40	GEEB	
N#Cc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	3405589	ONAJIZNNCMLFOM-UHFFFAOYSA-N	384.461	2.393	30	40	GEEB	
CCOC(=O)c1cc(C#N)c(SCc2cc(O)n3ncc(C#N)c3n2)nc1C	42152767	BCLQPPXLWBULGZ-UHFFFAOYSA-N	394.416	2.351	30	40	GEEB	
C[C@H](Oc1cccc(C#N)c1)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1	95957019	TZHVWDAEFQJTOX-NSHDSACASA-N	379.825	2.020	30	40	GEEB	
O=C1CS/C(=N/N=C/c2cc(Br)cc(Br)c2O)N1	5065632	XNOWWTBMMKXRCZ-QLKAYGNNSA-N	393.060	2.470	30	40	GEEB	
COC(=O)[C@H]1CC/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C[C@@H]1C(=O)OC	5539582	QZOREXFAIPRVST-FAJFRMSXSA-N	394.340	2.033	30	40	GEEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	408529186	CJNGALBWKQHXSO-GFCCVEGCSA-N	385.351	2.444	30	40	GEEB	
N#Cc1cccc(N2CCCN(c3ccc4nnc(-c5ccncc5)n4n3)CC2)n1	1775974221	NEZHMWSHCSZRNR-UHFFFAOYSA-N	397.446	2.170	30	40	GEEB	
C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OCC)c2)c2c(O)n[nH]c2C[C@]1(C)O	4908852	COPILRVWRJGMFN-SYNHAJSKSA-N	388.420	2.004	30	40	GEEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccc(C)cc2)n2nnnc2N1	10232391	SOCZTIMHHYDCNL-OAHLLOKOSA-N	381.417	2.368	30	40	GEEB	
C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	40116501	KNSGBBWVUDCHOS-OAQYLSRUSA-N	393.399	2.219	30	40	GEEB	
CC1(C)CC(=O)C(=CNc2nc3ccc(S(N)(=O)=O)cc3s2)C(=O)C1	44835316	HCMGIVWZITZEPY-UHFFFAOYSA-N	379.463	2.198	30	40	GEEB	
O=c1ccc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)nn1-c1ccc(F)cc1	53527062	MMFKMPOIYICFFZ-UHFFFAOYSA-N	377.339	2.188	30	40	GEEB	
CCOC(=O)c1csc([C@H](C#N)C(=O)[C@H]2CSCN2C(=O)[C@@H](C)CC)n1	72310893	DMYATRKDCKYIEE-DMDPSCGWSA-N	395.506	2.444	30	40	GEEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C(C(=O)OC)=C1C	408997189	LSPMOEKGBSGZPC-PDGQHHTCSA-N	398.459	2.449	30	40	GEEB	
CCn1nc(C)c(S(=O)(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)c1C	575611937	GYKXXGRKKLHLDZ-INIZCTEOSA-N	389.481	2.019	30	40	GEEB	
N#CCCCC(=O)Nc1ccc(N2CCOCC2=O)c(NC(=O)CCCC#N)c1	598136068	CGVVZXCWSZVNEA-UHFFFAOYSA-N	397.435	2.315	30	40	GEEB	
Cc1cc(C)c(C#N)c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1	5643022	HMJGCIXROQMWGL-OAHLLOKOSA-N	395.550	2.334	30	40	GEEB	
NS(=O)(=O)c1ccc(N/N=C/c2cccc(Br)c2)c([N+](=O)[O-])c1	5891336	LXISMFWZVNFHNL-LZYBPNLTSA-N	399.226	2.451	30	40	GEEB	
CNS(=O)(=O)c1ccc(CCC(=O)OCc2cc(C#N)ccc2F)cc1	11522598	NZGZRUWFNPIHIE-UHFFFAOYSA-N	376.409	2.281	30	40	GEEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	32508207	MXMNCLUTFNEMII-GGCZTWNDSA-N	396.490	2.207	30	40	GEEB	
C=C(C)Cn1c(N/N=C\c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	72236010	BMGHBFDZTNAHOF-UKWGHVSLSA-N	386.843	2.109	30	40	GEEB	
N#Cc1ccc(O[C@@H]2CN(C(=O)Cc3cccs3)Cc3ccnn3C2)nc1	247702014	AHEOVLIREQXOCT-MRXNPFEDSA-N	379.445	2.244	30	40	GEEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	4514282	UKEFGCVUPLKXTH-FQEVSTJZSA-N	380.379	2.493	30	40	GEEB	
S=C(NC[C@H]1CCCO1)N/N=C/c1cc2c(cc1Br)OCO2	7782704	LUJMDGYENXDFMO-OMEHRSSBSA-N	386.271	2.155	30	40	GEEB	
C=CCN1C(=O)N=C(O)/C(=C2\C[C@H](c3ccc(OCC)cc3)N(C(C)=O)N2)C1=O	9331494	CACPQXOQLOPYIF-CFBLSMTOSA-N	398.419	2.242	30	40	GEEB	
O=C1/C(=C\C2=Cc3ccccc3OC2)N(CCO)S(=O)(=O)c2ccccc21	13730518	SOCJKNJEXPIKLM-SFQUDFHCSA-N	383.425	2.226	30	40	GEEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@@H]2c2cccs2)cc1	15079951	ANMCSJCVOHXCEF-QGZVFWFLSA-N	386.473	2.217	30	40	GEEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)c1c([nH]c(=O)[nH]c1=O)N2	18200799	TYADICXIHJPBGG-XHDPSFHLSA-N	376.372	2.009	30	40	GEEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(N(C)C)cc2)cc1	19923511	WVLBHQANYRLHDB-LJQANCHMSA-N	396.443	2.332	30	40	GEEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2)cc1	22597506	UQNNKXKHNLVKTK-UHFFFAOYSA-N	375.475	2.139	30	40	GEEB	
C#CCCN1CCN(C(=O)CCc2nc(-c3ccc(OCC)cc3)no2)CC1	48286594	MORACJQCYSSOCZ-UHFFFAOYSA-N	382.464	2.235	30	40	GEEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccn1	102753107	YHBPVZOGEDZBHQ-SELCWUDQSA-N	399.422	2.213	30	40	GEEB	
C#CCNC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	604404881	HYPFABPIZXHFOQ-DGIBIBHMSA-N	375.808	2.387	30	40	GEEB	biogenic
CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1	5182942	WWLNQSGRSWAQKG-UHFFFAOYSA-N	376.416	2.467	30	40	GEEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	5595961	VEEIEOLUWCJBAU-HMNTXPNISA-N	396.355	2.491	30	40	GEEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)OCC)c(OCC)c1	6205739	BWOKLUNRBWOKFE-DJKKODMXSA-N	387.889	2.499	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2)n(C)c1=O	8657260	IMFFOJLIMSMFSA-CQSZACIVSA-N	395.463	2.269	30	40	GEEB	
C=CCSc1nnc(NC(=O)CCc2c(C)nc3ncnn3c2C)s1	8881730	CHLZQVZCPCMSGK-UHFFFAOYSA-N	375.483	2.442	30	40	GEEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)c1	15933965	RJMPLBALLDQZKW-WQRHYEAKSA-N	378.406	2.135	30	40	GEEB	
C=CCO[C@@H]1[C@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]21	239562579	DPWZGYIZQCRJHC-WMDQAZIPSA-N	390.476	2.323	30	40	GEEB	
Cc1ccc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1F	1888850099	MSQPPDHVOQPQNS-UHFFFAOYSA-N	387.499	2.006	30	40	GEEB	
COC(=O)[C@]1([C@@H]2CCCCCCCCCCC2=O)NC(=S)NC(=O)[C@@H]1C#N	6385105	JLIUYDYLHQERKV-BIENJYKASA-N	393.509	2.142	30	40	GEEB	
C/C(=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccco1	96399171	ZPEJZZNGTZLNNS-ATVHPVEESA-N	394.409	2.045	30	40	GEEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1	101302449	YDUZXWHRARSSFP-YTRIFDNDSA-N	382.507	2.058	30	40	GEEB	
CC(C)(C)OC(=O)CS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1	202753265	MCOIVNBYUVEPBH-UHFFFAOYSA-N	382.287	2.101	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408527852	ADOJSPOZQMNXNV-OAHLLOKOSA-N	379.372	2.383	30	40	GEEB	
CCc1nnc(S)n1/N=C/c1ccc(OCC(=O)O)c(Br)c1	408851426	JYJAOGSQMRKTGA-GIDUJCDVSA-N	385.243	2.237	30	40	GEEB	
CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	5377197	VKHCPXLICIZALZ-QCKMOMRKSA-N	382.507	2.343	30	40	GEEB	
CC(C)(C)OC(=O)NC[C@H]1CCCCN1CC(=O)N(CCC#N)CCC#N	58196199	MMXWUISTYLICNS-MRXNPFEDSA-N	377.489	2.022	30	40	GEEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	102690428	BOXVZCRJFHCCIO-WCVJEAGWSA-N	398.463	2.429	30	40	GEEB	
O=C1C(=O)N(CCCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102803139	RLDHVMHVUOJGRX-HVESIFNPSA-N	382.372	2.399	30	40	GEEB	
CCc1nc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c2c(n1)c(C)nn2C	28557551	YZGVIBWXVGCYMG-UHFFFAOYSA-N	389.463	2.068	30	40	GEEB	
Cc1ccc(-n2nnnc2SCc2cc(O)n3ncc(C#N)c3n2)c(C)c1	40114114	OWQWSPIRKPNLGW-UHFFFAOYSA-N	378.421	2.191	30	40	GEEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@H]3CCNC(=O)c2ccncc2)c1	575405132	WCRJRCFOKTVTNM-LJQANCHMSA-N	390.443	2.004	30	40	GEEB	
CCOC(=O)[C@H](C(C)=O)[C@@H](C(=O)OCC)/C(C)=N/NC(=S)c1ccccc1	670421291	OGPPXKTZQVEYOQ-AHQHQLSQSA-N	392.477	2.275	30	40	GEEB	
O=C1Oc2ccccc2C(=O)/C1=C\N[C@@H](Cc1ccccc1)c1nc(O)n[nH]1	1547201086	VRLLXCJYNHVWBE-GOFCXVBSSA-N	376.372	2.070	30	40	GEEB	
COc1ccc(CCC(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1	1888879166	CASQXXBAEZUJCW-KDURUIRLSA-N	376.460	2.489	30	40	GEEB	
CC(C)(C)C(=O)OCC[C@@](C)(O)C#CCOC(=O)c1ccc([N+](=O)[O-])cc1	2044218	RYYBXPASZPYFGB-IBGZPJMESA-N	377.393	2.485	30	40	GEEB	
C=CCN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Cl)ccc21	9871987	PHLYIIIEEYFJHB-MRXNPFEDSA-N	378.841	2.028	30	40	GEEB	
COc1cccc([C@H](CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)N(C)C)c1	23179979	WAGUIADJGJNNIU-FQEVSTJZSA-N	396.491	2.224	30	40	GEEB	
CN(C)CCn1c(=O)oc2ccc(NC(=O)CNc3ccc(C#N)cc3)cc21	57559676	RLCZCAPYFMSCQV-UHFFFAOYSA-N	379.420	2.078	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2OC)NC(=O)N1	101444053	PLKVIGZQEJFDSV-QGZVFWFLSA-N	396.399	2.368	30	40	GEEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1	102739232	LPWCTDWYJYVNTL-HVESIFNPSA-N	395.419	2.328	30	40	GEEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCO)cc1OC	104078334	MVEDUOLLQUIYAL-GHNGSUTGSA-N	383.400	2.118	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@]2(C#N)[C@H](C(=O)c3ccccc3)[C@@]12C#N	105106708	BFPCQEWUBCLBIQ-YTQUADARSA-N	392.419	2.368	30	40	GEEB	
CCOC(=O)c1sc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c(C#N)c1C	107694864	IGEHWUIKMKIFRU-UHFFFAOYSA-N	397.412	2.273	30	40	GEEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)Cc3ccccc3)CC2)cs1	225471211	JZOCRBJPJVHAGW-UHFFFAOYSA-N	383.517	2.261	30	40	GEEB	biogenic,in-vitro
CN([C@H]1CCCN(c2ncc(Br)cc2C#N)C1)S(=O)(=O)C1CC1	2086886899	AOLZOBKKGZNHHP-ZDUSSCGKSA-N	399.314	2.109	30	40	GEEB	
C[C@H](O/N=C/c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1	727432	GEWHHMKHFXVGSP-WXUSHSQQSA-N	397.431	2.242	30	40	GEEB	
C=CCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(OC)cc1	25215041	KBXQWHGPQDDEDJ-UHFFFAOYSA-N	386.473	2.461	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1	10452425	VJXVFGIKPJXVBX-UHFFFAOYSA-N	383.473	2.024	30	40	GEEB	
C#CCOc1c(CC=C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	59139971	JFWQKAJHBDSOAF-UHFFFAOYSA-N	384.457	2.034	30	40	GEEB	
N#Cc1cccnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	7052290	ZHQODWIMQFDVRF-OAHLLOKOSA-N	379.507	2.004	30	40	GEEB	
C/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C	16711645	SRHJLRDICUZYCA-FJTVPBJSSA-N	395.506	2.302	30	40	GEEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccsc2)CC1	8340876	AGVBXGVJURMHOS-UHFFFAOYSA-N	389.502	2.085	30	40	GEEB	
Cc1c(Cl)ccc2c1NC(=O)/C2=N\NS(=O)(=O)c1cccc([N+](=O)[O-])c1	17080718	GJUPXCQYUDVLBW-UHFFFAOYSA-N	394.796	2.191	30	40	GEEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O	408802328	ZDGKIKYPXPZKBA-SFQUDFHCSA-N	376.368	2.374	30	40	GEEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	32507708	IRCLKEONUIMSBL-OIHRWXRTSA-N	388.898	2.360	30	40	GEEB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1Cl	226047363	RJISWWMJOFYSQP-UHFFFAOYSA-N	393.852	2.479	30	40	GEEB	
C=CCN(c1ccc(C(=O)Nc2nnc(SC)s2)cc1)S(C)(=O)=O	224618993	IMAYKPOHPIYAAX-UHFFFAOYSA-N	384.508	2.464	30	40	GEEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccoc1)c1cccs1	253472879	QGIPTFZAPXMQAQ-LJQANCHMSA-N	381.413	2.204	30	40	GEEB	
COC(=O)c1cc(Br)c(B2OC(C)(C)C(C)(C)O2)c([N+](=O)[O-])c1	1857793561	NVZDZKOPEVODOZ-UHFFFAOYSA-N	386.007	2.443	30	40	GEEB	
COc1ccc(-c2ccc(C#N)c(SCC(=O)N3CCN(C)CC3)n2)cc1	20347424	JJZKSEYTZGCHPU-UHFFFAOYSA-N	382.489	2.495	30	40	GEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)s1	102491504	FVJZQBKKPJPHLD-SXWSKBOKSA-N	375.450	2.336	30	40	GEEB	
N#Cc1ccccc1NC(=O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2	13734179	KKLLKYSDPFQRFW-AWEZNQCLSA-N	384.461	2.245	30	40	GEEB	
CCOc1ccc(S(=O)(=O)NCCC(=O)OCc2ccc(C#N)cc2)cc1	20863822	AHTFOXBFYYTKLD-UHFFFAOYSA-N	388.445	2.369	30	40	GEEB	
O=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2CN1CCN(CCO)CC1	22468245	VPTGWQJVNJKZPY-MOSHPQCFSA-N	398.434	2.257	30	40	GEEB	
Cn1/c(=N\C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)sc2ccccc21	102788700	UPUJXYUZVZDLQX-CZIZESTLSA-N	385.470	2.154	30	40	GEEB	
C=C(C)C(=O)Nc1ccc(S(=O)(=O)NS(=O)(=O)c2ccccc2)c(C)c1	255189617	RCLIOXSYWPCKMI-UHFFFAOYSA-N	394.474	2.177	30	40	GEEB	
C=CCN1/C(=N/C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	5245736	SZOFLSJRKLCEAJ-IAOFPLEJSA-N	384.910	2.166	30	40	GEEB	
Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1	6929821	JRUUMKHVMPPQPU-MRXNPFEDSA-N	377.400	2.402	30	40	GEEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OCC	16741097	RPZPKWWWUBSXCB-ZMCZCCMCSA-N	382.507	2.487	30	40	GEEB	
O=C(N[C@@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1)OCc1ccccc1	103654397	MZJSWDYNUOPUKB-GOSISDBHSA-N	382.372	2.261	30	40	GEEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	112264356	RPHXSENWBDUYGG-LEFTUZDWSA-N	379.372	2.138	30	40	GEEB	
COC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1	409245280	QFTVVSNOEJDNIZ-HYARGMPZSA-N	382.416	2.461	30	40	GEEB	
C#CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409531	WCUXUOPXLDQJRA-GVAFMPQTSA-N	399.790	2.401	30	40	GEEB	
Cc1ccc(S(=O)(=O)OCCN(C)S(=O)(=O)c2ccc(C)cc2)cc1	1593480	HPBQZTVKXNNOSF-UHFFFAOYSA-N	383.491	2.329	30	40	GEEB	biogenic
C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)NC(=O)NC	5869271	OOWIXQMVOZTXLY-ZDUSSCGKSA-N	389.481	2.288	30	40	GEEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CNC(=O)C(C)(C)C)nc1C	26298659	WHLKXUGOMYHHNZ-UHFFFAOYSA-N	394.526	2.286	30	40	GEEB	
O=C(NC/C(O)=N/c1ncn[nH]1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	72401604	FPXQAWKAYVFUGM-UHFFFAOYSA-N	398.254	2.231	30	40	GEEB	
CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972825	XZXMNLSUUAOMCW-AQUFRFDZSA-N	377.285	2.478	30	40	GEEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Br)c1O	104617311	NRTYWJIBYFLLNQ-VBYGYHDTSA-N	391.221	2.304	30	40	GEEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC	107844592	JMKCGMQAIOWGCG-LFIBNONCSA-N	394.383	2.352	30	40	GEEB	
Cn1cc(CC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)c2ccccc21	225479799	MKOFRCVSEBHPKF-INIZCTEOSA-N	375.432	2.452	30	40	GEEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408538278	ZWOCGBPDSBCNLQ-AWEZNQCLSA-N	379.372	2.383	30	40	GEEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3cncnc3)C2)c1	5413672	SXAQASLXIDQVEM-FUHWJXTLSA-N	397.438	2.436	30	40	GEEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CO/N=C/c1ccccc1	7778197	TUCZDXXVQSSMRF-XDHOZWIPSA-N	375.450	2.235	30	40	GEEB	
COc1cc2[nH]c3c(=O)n(/N=C/c4ccccc4F)c(=O)[nH]c3c2cc1OC	9042675	PVMIMPOIBUHLAK-ZVBGSRNCSA-N	382.351	2.210	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCCOc2c(C)cccc2C)c1	16558343	PJOKVZNLUWYDTR-UHFFFAOYSA-N	387.457	2.451	30	40	GEEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1cc(Br)cs1)N2	102971309	GANJDOUINWFQKE-UXBLZVDNSA-N	396.266	2.430	30	40	GEEB	
Cc1nc(N2CCO[C@H](C(=O)N3CCSCC3)C2)c(C#N)c(C)c1Cl	1889111362	YRADSZNLKWRYFT-AWEZNQCLSA-N	380.901	2.004	30	40	GEEB	
CCn1c(-c2c(N)n(CCN(C)C)c3nc(C#N)c(C#N)nc23)nc2ccccc21	943955	AWRYXVYBOLDVQM-UHFFFAOYSA-N	399.462	2.355	30	40	GEEB	
N#Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1	7007466	WWEAYRNSJIWGGW-GOSISDBHSA-N	382.441	2.277	30	40	GEEB	
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2sccc2C#N)CC1	15605499	WJRKKRGFIZWRHL-UHFFFAOYSA-N	394.478	2.264	30	40	GEEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	17028163	KZTNTBYIVKEAOJ-QDASYUEBSA-N	381.523	2.010	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1F	102737620	BKHDVAMHLVVYCP-SELCWUDQSA-N	399.422	2.213	30	40	GEEB	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=O)N3	105106578	VQQKMYWIKXMBRK-PDWMJMLSSA-N	377.360	2.226	30	40	GEEB	
CN(C(=O)c1ccc(Br)cc1F)C1CN(c2nccnc2C#N)C1	1775973764	SRVZTXSZOMACRP-UHFFFAOYSA-N	390.216	2.211	30	40	GEEB	
C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1	2071245	QQGZCXVADQVYSJ-UHFFFAOYSA-N	376.869	2.414	30	40	GEEB	
N#Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1	3299752	RWFOYWDVHURDIO-HNNXBMFYSA-N	383.429	2.406	30	40	GEEB	
CCOC(=O)c1ccc(N2CC[C@H](/C=N/Nc3ncnc(N)c3[N+](=O)[O-])C2)cc1	26802630	SIFCJCAGTQODNJ-JZKLSJHFSA-N	399.411	2.068	30	40	GEEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)s1	102857342	SXWRRXVJXQTJIA-IDTYTIONSA-N	386.477	2.138	30	40	GEEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Cl)c(C(=O)O)c2)c(=O)c1C#N	409410909	AGJFJMVBBOCHIS-UHFFFAOYSA-N	389.795	2.165	30	40	GEEB	
COc1ccc(OC)c2c1CN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)C[C@@H]2O	8705958	PFBUFSCKGGZNLW-DYVFJYSZSA-N	382.416	2.419	30	40	GEEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC2(CC1)OCCO2	12863937	XVDXBMQNQDUWHS-WHHPXKAQSA-N	391.508	2.352	30	40	GEEB	biogenic
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c(C)n1	13729579	NWZCUUAGIXFPAY-QGZVFWFLSA-N	384.436	2.216	30	40	GEEB	
O=C([C@@H]1[C@H](c2ccccc2F)NC(=S)N[C@@]1(O)C(F)(F)F)C(F)(F)F	56054875	ZPKMSZMUJLHVSB-LAEOZQHASA-N	390.280	2.343	30	40	GEEB	
C=C(C)CN1CCN(C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)O)CC1	72404434	NOSHDLDXZOOOBZ-KRWDZBQOSA-N	384.480	2.391	30	40	GEEB	
N#Cc1cccc(N2C[C@@]3(F)CN(C(=O)COc4ccccc4)C[C@@]3(F)C2=O)c1	306142402	WYSKLXUGDOEKIS-LEWJYISDSA-N	397.381	2.243	30	40	GEEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5323883	LJWGUIXGRDYBRM-CSIMIJJJSA-N	395.550	2.400	30	40	GEEB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCC#Cc2ccccc2)C1=O	14227231	BQUFTGZTKHDRSL-JOCHJYFZSA-N	375.428	2.012	30	40	GEEB	
C[C@]12OC3=C(C(=O)CCC3)[C@H](c3ccccc3)[C@@H]1S(=O)(=O)C[C@@H]2[N+](=O)[O-]	16605622	PCUWLUHNCMDTPV-UOVPBQLFSA-N	377.418	2.009	30	40	GEEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314263	PGPFCWYLJXFZCM-YKHTYXQRSA-N	384.498	2.469	30	40	GEEB	
CC1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(N)=CC1=O	207606862	BBJDRANVVNBXAR-CJLVFECKSA-N	383.433	2.022	30	40	GEEB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1	226071263	LUZDHMMKAUAJDN-UHFFFAOYSA-N	387.461	2.411	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	245228908	IQPWPIBQQONSPO-GDDNPXTKSA-N	384.498	2.469	30	40	GEEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(N(C)C)cc2)C1=O	408535737	OPJSKRFUXDICFM-HNNXBMFYSA-N	380.404	2.363	30	40	GEEB	
N#CC[C@]1(O)CCN(C(=O)N[C@H]2CCN(c3ccccc3Br)C2)C1	591954946	CXIBJDMWMOVKKS-GUYCJALGSA-N	393.285	2.088	30	40	GEEB	
CCOC(=O)[C@H](/C(C)=N/NC(=S)c1ccccc1)[C@H](C(C)=O)C(=O)OCC	670421293	OGPPXKTZQVEYOQ-QZZQKYANSA-N	392.477	2.275	30	40	GEEB	
Cc1csc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)n1	1889081517	PBCWNTSNRUJXAN-UHFFFAOYSA-N	376.570	2.466	30	40	GEEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(C)c1	224647765	JEIVKIOBTSBMBW-UHFFFAOYSA-N	388.445	2.438	30	40	GEEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C)cc1	239377584	OCPOZZKOKGATOY-JYLXEMOASA-N	386.444	2.493	30	40	GEEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC4(CC3)OCCO4)C(=O)O[C@@H]1C2	4073233	XVDXBMQNQDUWHS-DOVHUEEUSA-N	391.508	2.352	30	40	GEEB	biogenic
C[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccccc1C#N	4351789	KENFHQJXCORQMY-CYBMUJFWSA-N	391.383	2.396	30	40	GEEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21	9452639	XBQQZLCUZDSRLK-ZMCZCCMCSA-N	380.491	2.015	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O	12374064	SBLIENPPSOVHKS-OAHLLOKOSA-N	379.464	2.487	30	40	GEEB	
C[C@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	12942943	NXLDSYXQCJNCCF-SJCJKPOMSA-N	379.372	2.218	30	40	GEEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\Cc3ccco3)NC2=O)c(OC)c1	21224343	YFFXTKJPOAQDHT-HNNXBMFYSA-N	389.433	2.413	30	40	GEEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCOc2ccccc2[N+](=O)[O-])C1=O	47347514	HCPWICWYSXZMRI-IBGZPJMESA-N	380.360	2.312	30	40	GEEB	
C[C@@H]1c2nc(CC(=O)NC3CCC3)cn2CCN1C(=O)c1cccc(C#N)c1	585097250	GZRGDKDUYKHPGX-CQSZACIVSA-N	377.448	2.183	30	40	GEEB	
CC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](CO)[C@@H]1CN1CCC(F)(F)C1	1772594912	GLAQJCJNOSVVDW-KBAYOESNSA-N	377.435	2.358	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1	4526126	CBPALDDKEDMHFD-IIWUPCEDSA-N	382.416	2.160	30	40	GEEB	
C=CCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	5377316	NNDJZRVJBRHJBB-UHFFFAOYSA-N	375.406	2.092	30	40	GEEB	
Cc1ccc(S(=O)(=O)N/N=C2\CSC[C@H]2NC(=O)c2ccccc2)cc1	5746321	RYKZPPBDIKJQDM-HNOLQLOCSA-N	389.502	2.175	30	40	GEEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)c(OC)c2)NC(=O)N1	6759539	XHDZKCSCWZRSCR-MRXNPFEDSA-N	382.372	2.065	30	40	GEEB	
COC(=O)c1sc2nc(C)nc(N(C)CCCc3n[nH]c(N)c3C#N)c2c1C	15113697	QVIPBSWAGLVYOD-UHFFFAOYSA-N	399.480	2.341	30	40	GEEB	
CCc1nnsc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	25163416	AXUWATDWTMSGLH-UHFFFAOYSA-N	399.455	2.242	30	40	GEEB	
C=CCOc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)c1	30940793	OQOKTFZGICLZDU-SFHVURJKSA-N	388.445	2.417	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1C	102698737	BVNQTNYWPUUPON-LFVOPCPISA-N	395.459	2.382	30	40	GEEB	
N#Cc1cc(CN2CCOCC2)cn(Cc2cc(F)ccc2OC(F)F)c1=O	594897186	AVQIQFGFXXCVES-UHFFFAOYSA-N	393.365	2.341	30	40	GEEB	
N#Cc1cc2ccccc2nc1N1CCN(c2ccc(-n3cccn3)nn2)CC1	1889226166	QZRRAGDXWRLFPY-UHFFFAOYSA-N	382.431	2.409	30	40	GEEB	
Cc1ccccc1C(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21	1244354	SYUOXFQUZBCTSG-QOCHGBHMSA-N	394.500	2.301	30	40	GEEB	
N#Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	3487030	DGNSOODDCYQAMX-UHFFFAOYSA-N	384.461	2.393	30	40	GEEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1	4828083	JJEUNASOOJLQCS-UHFFFAOYSA-N	380.356	2.350	30	40	GEEB	
C[C@@H](C#N)OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1	7813628	OJIZUTSXKFNBFN-LBPRGKRZSA-N	380.447	2.407	30	40	GEEB	
Cc1cccc(C(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	12788042	RIDGCGMJHUTZON-UHFFFAOYSA-N	390.487	2.331	30	40	GEEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1	16261359	NDPQJEWWUHWFOZ-UHFFFAOYSA-N	394.355	2.172	30	40	GEEB	
CC1=C(C(=O)OC[C@H](O)CO)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	35183187	QQZRDFDULZDKRH-DNVCBOLYSA-N	391.423	2.151	30	40	GEEB	
C#CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C[C@@]21NC(=O)c2ccc(OC)cc2O1	100182038	OHALYXYAEXAWNI-LTUUAMQFSA-N	382.460	2.478	30	40	GEEB	
CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)[C@@H](C(=O)c3cccs3)[C@]12C#N	100242214	WGCCAMKQQJNVJK-OIISXLGYSA-N	398.448	2.430	30	40	GEEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)ccc1OCC#N	408910132	JFQDCLPMGKIHHP-OQLLNIDSSA-N	395.346	2.403	30	40	GEEB	
Cc1nc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)c(C#N)c(C)c1Cl	1889111363	YRADSZNLKWRYFT-CQSZACIVSA-N	380.901	2.004	30	40	GEEB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCc1ccc(C#N)cc1	3343936	UNADYNFNJAQYQK-LJQANCHMSA-N	384.457	2.378	30	40	GEEB	
Cc1cccc(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	10103134	YXMRPRGWGONLTK-WSDLNYQXSA-N	388.431	2.226	30	40	GEEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cccc(OC)c4O)c(O)nc3c2c1	17044615	KRNFCYBVRRRETM-AWQFTUOYSA-N	380.360	2.188	30	40	GEEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccn1)c1c([nH]c(=O)[nH]c1=O)N2	18200797	YPBPOFHDUHOTJG-HWPZZCPQSA-N	376.372	2.009	30	40	GEEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	20440284	WPODMFNWOAQUAS-SEVLPDGMSA-N	399.406	2.497	30	40	GEEB	aggregator
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(C(=O)OC)cc1	95101297	HPQUVWAGYNRIOD-INIZCTEOSA-N	385.372	2.291	30	40	GEEB	
C=CCN(C(=O)Nc1ccc(N2CCOCC2)cc1C)[C@@H]1CCS(=O)(=O)C1	95446495	HQPANWLXTJLMBI-QGZVFWFLSA-N	393.509	2.039	30	40	GEEB	
Cc1occc1-c1nnc(SCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)o1	95460209	HMBCHNPTFSDMOP-OAHLLOKOSA-N	389.481	2.423	30	40	GEEB	
COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1	5800117	XOXROQXJVIKIPE-KRWDZBQOSA-N	398.371	2.174	30	40	GEEB	
CC[C@@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	13571760	LIYAUHWLYPEMEU-WNNVSQHNSA-N	396.490	2.063	30	40	GEEB	
COc1ccccc1-n1nnnc1SCC(=O)[C@H](C#N)c1nc(C)cs1	23326800	IQZFBKXYEQFUBN-NSHDSACASA-N	386.462	2.404	30	40	GEEB	
CCOc1ccc(CN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1	24712719	BIYWIZXPMHSCMU-UHFFFAOYSA-N	385.489	2.463	30	40	GEEB	
C=CCNC(=O)NC(=O)CN1CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1	48273780	CJOTUDOYASBCSS-INIZCTEOSA-N	396.532	2.356	30	40	GEEB	
C#Cc1cccc(NC(=O)CNC(=O)[C@@H]2CCCCN2C(=O)c2ccco2)c1	58227560	RERIFQQLNFATRR-KRWDZBQOSA-N	379.416	2.011	30	40	GEEB	
C=CCN(Cc1ccc(C(=O)NCCOC)cc1)S(=O)(=O)c1ccccc1	224468621	FZOJOPZSOYESDJ-UHFFFAOYSA-N	388.489	2.440	30	40	GEEB	
COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1ccccc1C#N	12201681	KDPBEYHYMNNGOG-UHFFFAOYSA-N	385.401	2.021	30	40	GEEB	
Cc1nc(C(N)=S)sc1C(=O)C/C(=N/N)C(=O)Nc1ccc(Cl)cc1	18100393	BQWVJEBWXZCJSP-FBHDLOMBSA-N	395.897	2.265	30	40	GEEB	
CCN(CC)C(=O)c1sc(NC(=O)c2nccnc2C(=O)O)c(C#N)c1C	32096869	FZFDQQQXDHYELS-UHFFFAOYSA-N	387.421	2.151	30	40	GEEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101104062	UUVNNQNWWCJGFJ-JMTOIOOESA-N	389.296	2.070	30	40	GEEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1	103922641	FLXAQNBMUIDTIY-GHNGSUTGSA-N	382.416	2.467	30	40	GEEB	
C/N=C1/S/C(=C/c2cc(Br)ccc2OCC(=O)O)C(=O)N1C	408930550	YMMHIZCJISOSIL-BTSHEXGNSA-N	385.239	2.444	30	40	GEEB	
N#C[C@H]1CN(C(=O)NCc2ccc3c(c2)OCO3)CCN1Cc1ccccc1	78813079	DRIUFLCUYMSOKV-SFHVURJKSA-N	378.432	2.335	30	40	GEEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1	102865760	CIYWARQOIHKVJP-LFVOPCPISA-N	395.459	2.464	30	40	GEEB	
CCOC(=O)c1sc2ncnc(N(C)CCCc3n[nH]c(N)c3C#N)c2c1C	29165103	GFFIHQNAUXKSLM-UHFFFAOYSA-N	399.480	2.422	30	40	GEEB	
COc1ccc([C@@H]2NC3=C(CCC3)[C@@]3(C#N)C(OC)(OC)N=C(N)[C@]23C#N)cc1	4325899	NZFBQAOSXCDGTK-YSIASYRMSA-N	393.447	2.115	30	40	GEEB	
COc1ccccc1[C@H](NC(=O)[C@H](C#N)c1nc(C)cc(C)n1)c1nccn1C	95453880	ZJWRMZLYODJGHC-AEFFLSMTSA-N	390.447	2.349	30	40	GEEB	
O=C(CO/N=C1\CCCc2nonc21)Nc1ccc(C(=O)N2CCCCC2)cc1	4744148	AFEKFTAGSNZWFO-CJLVFECKSA-N	397.435	2.391	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n23)n(C)c1=O	4912001	VXBRGOCKQAGTQI-UHFFFAOYSA-N	377.448	2.195	30	40	GEEB	
CO/N=C(\C(=O)O)c1csc(NC2=NN(C(C)=O)[C@@H](c3ccco3)C2)c1	5457647	ZQCPZRNUFNSYOO-QNPMFDGYSA-N	376.394	2.495	30	40	GEEB	
Cc1nc(CC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)cs1	12224631	WYTOIEXWFVDTMZ-UHFFFAOYSA-N	382.489	2.359	30	40	GEEB	
O=C(C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccccc1)c1ccccc1	19898603	VMSZINFOPYWGLL-FQEVSTJZSA-N	391.471	2.170	30	40	GEEB	
CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1ncc(C#N)c(N)n1	22033405	IKFCUGQTDUBMHB-UHFFFAOYSA-N	398.492	2.208	30	40	GEEB	
COc1cc(OC)cc(/C(O)=N/S(=O)(=O)c2ccc(NC(C)=O)cc2)c1	46927135	RZPJBDGGABMEMP-UHFFFAOYSA-N	378.406	2.356	30	40	GEEB	
COc1ccccc1NC(=O)C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O	71280011	MJUDPXBUVWRWEM-FPQGOQEYSA-N	399.838	2.155	30	40	GEEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1[C@]2(C#N)C(=O)OC(C)C	100644198	KCHZVYZMEQRWBB-GJDPQZJCSA-N	399.399	2.117	30	40	GEEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCC(=O)OCC	409370981	BIAQFLDVFAJTGI-CAOOACKPSA-N	388.287	2.209	30	40	GEEB	
CN(Cc1ccc(C#N)cc1)C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1	1775970289	AHYPEGJKJUIHOY-UHFFFAOYSA-N	396.458	2.379	30	40	GEEB	
C=CCn1c(SCC(=O)NCC(=O)OCC)nc2sc(C)c(C)c2c1=O	2382644	HYUQNFVNDNHRHT-UHFFFAOYSA-N	395.506	2.032	30	40	GEEB	
O=[N+]([O-])c1cc2c(cc1/C=N/N=C/c1cc3c(cc1[N+](=O)[O-])OCO3)OCO2	11565611	OQWVQTWIQKIBDT-QJZPKIEXSA-N	386.276	2.413	30	40	GEEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc(=O)n(C)n3)c2)c1	40050045	HFKRMVFTZLFEGK-UHFFFAOYSA-N	387.395	2.219	30	40	GEEB	
N#CCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21	59417225	ZNBXCEXHZGXLEG-XDHOZWIPSA-N	383.389	2.293	30	40	GEEB	
C=CCOc1ccc(Br)cc1/C=N/n1c(S)nnc(C)c1=O	408806608	ALKDDDVAZUJJTC-LZYBPNLTSA-N	381.255	2.445	30	40	GEEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(F)c1	2093263	FGLVICWNZYEQTE-LCLGRWFKSA-N	376.391	2.437	30	40	GEEB	biogenic
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	5156089	UUVNNQNWWCJGFJ-SWLSLZBESA-N	389.296	2.070	30	40	GEEB	
CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5243365	USWPCAYORGDOIJ-IEAPLQLESA-N	396.534	2.277	30	40	GEEB	
C=C(C)CNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	7570513	WXNMPLKPFNCNDP-UHFFFAOYSA-N	389.930	2.223	30	40	GEEB	
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3N3CCCN23)cc1	19166788	LIRWCOCGFMKMCY-AQNXPRMDSA-N	388.427	2.102	30	40	GEEB	
COc1ccccc1NC(=O)CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1	40139312	NQBGJVVANFUSGK-UHFFFAOYSA-N	385.445	2.359	30	40	GEEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101300121	PGUYIOUTQNSYBR-KYBCUDFBSA-N	395.550	2.400	30	40	GEEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cc2c(cc1Br)OCO2	408719971	UMEFJSKNBIOCMC-CXJVNJBASA-N	389.205	2.319	30	40	GEEB	
CC1(C)Cc2c(sc(NC(=O)NCCCN3CCOCC3)c2C#N)CO1	20588672	VATDZJADQWBHGR-UHFFFAOYSA-N	378.498	2.315	30	40	GEEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)CN2C(=O)COc3ccccc32)n1	58209566	OVBBSNUROUIODZ-UHFFFAOYSA-N	379.376	2.494	30	40	GEEB	
N#Cc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)cc1	67336795	NKVWCLMFQFGEHQ-UHFFFAOYSA-N	393.378	2.253	30	40	GEEB	
CC(C)c1ccc(OCC(=O)NCC#CCOc2ccccc2C(N)=O)cc1	90610521	BWGFNYRIONTHDI-UHFFFAOYSA-N	380.444	2.486	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318475	GRGFEWGMUYJDHN-SVQNHAPJSA-N	396.534	2.338	30	40	GEEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1	223747941	ADMOQUKYFDQFNU-UHFFFAOYSA-N	395.502	2.476	30	40	GEEB	
O=C(O)COc1c(I)cc(Br)cc1/C=N/O	2761742	YPEVQDNQCRDEOS-KGVSQERTSA-N	399.966	2.325	30	40	GEEB	
C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(F)cc2)n(C)c1=O	8725102	PBYRWHVJWITMLH-UHFFFAOYSA-N	396.426	2.008	30	40	GEEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1	14232010	NLDQLUMCEOHQKQ-UHFFFAOYSA-N	397.500	2.318	30	40	GEEB	
C[C@@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc2c(c1)OCO2	23763711	ABHGCOAWSVIOSZ-SNVBAGLBSA-N	381.417	2.105	30	40	GEEB	
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)[C@@H]1O[C@@H]1C3=O)=CC2=O	1579585	AVBFKEHAFCGOKT-YADHBBJMSA-N	390.347	2.324	30	40	GEEB	biogenic
Cc1c(N2CCN(CC(=O)N3CCCC[C@@H]3C)CC2)cc(C#N)cc1[N+](=O)[O-]	95949536	RQDSHMBOLTWBDK-HNNXBMFYSA-N	385.468	2.298	30	40	GEEB	
COc1cc(C#N)ccc1OCCCC(=O)Nc1ccc(C(=O)NCCO)cc1	95979868	HNTNBKXZSVXIBH-UHFFFAOYSA-N	397.431	2.087	30	40	GEEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	101312615	DLNYDZSUVYCYMQ-IPPLIJEXSA-N	398.506	2.105	30	40	GEEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1F	102738692	ZYLRYOHWCPDLDH-GHNGSUTGSA-N	399.422	2.213	30	40	GEEB	
CCOC(=O)/C(=N/[C@@H]1CCS(=O)(=O)C1)NNc1cc(Cl)ccc1Cl	3179810	NLTPENPOJRQPCO-SNVBAGLBSA-N	394.280	2.059	30	40	GEEB	
C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21	5350281	YIWIZSFQSPUNOM-OAQYLSRUSA-N	392.503	2.275	30	40	GEEB	
CCOc1ccc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)cc1	31712558	SDPICDANDROHMN-UHFFFAOYSA-N	377.404	2.137	30	40	GEEB	
N#Cc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1	58280777	AFVWWDIUMUGPNL-HNNXBMFYSA-N	375.475	2.089	30	40	GEEB	
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCCC[C@@H]2C)n1	225924447	XCWRNDVCHSJEHQ-AWEZNQCLSA-N	376.530	2.164	30	40	GEEB	
N#C[C@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242649021	RRMXYFUCHKMGMJ-BBWFWOEESA-N	376.821	2.229	30	40	GEEB	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)N2C[C@H]3[C@H]4C=C[C@@H](O4)[C@H]3C2)n1	580526957	XDCPWASVZCXLTH-YALNPMBYSA-N	381.823	2.814	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	20445313	FMJRVLCLDQSRMQ-QJGXAYKQSA-N	382.507	2.343	30	40	GEEB	
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1	24375343	LETDDVMDDYDGPK-UHFFFAOYSA-N	399.881	2.263	30	40	GEEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2C1=O	31615035	DIKRGBQLYQNDNI-OAHLLOKOSA-N	392.411	2.381	30	40	GEEB	
C=CCn1c(SC[C@H](O)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	32751167	BXHIBWMFCXSVOR-CABCVRRESA-N	379.507	2.192	30	40	GEEB	
CCS[C@@H]1C(C(=O)c2ccc(OC)c(OC)c2)=C(CC(=O)O)C(=O)N1C	62716287	PMWZDHOFVLBVDS-GOSISDBHSA-N	379.434	2.209	30	40	GEEB	
Cn1ccc2cc([C@H](O)CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21	245173986	YFFDNLCRINFGRI-GOSISDBHSA-N	396.834	2.492	30	40	GEEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccc([N+](=O)[O-])c2)C1=O	408533518	JZMXCBRKDWYERY-CYBMUJFWSA-N	382.332	2.205	30	40	GEEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3341533	GAASLSFFRBUYHO-FQEVSTJZSA-N	380.379	2.493	30	40	GEEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCCCC)C(=O)O)c1	5259005	JAASGKKDVUDGDB-HNNXBMFYSA-N	378.498	2.331	30	40	GEEB	
COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313552	RSVQPNVZNKTLFV-YTRIFDNDSA-N	382.507	2.343	30	40	GEEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1C(=O)N1CCOCC1	101390725	YYMYWOKGIOGHDQ-FCDQGJHFSA-N	391.431	2.350	30	40	GEEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)C1CC(O)C1)C2	585107286	SEGXWKWZJBHTMF-XWTGJVNOSA-N	378.476	2.467	30	40	GEEB	
N#CCCN(CCC#N)C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1	36712886	LBUJIMIQHIMDQK-UHFFFAOYSA-N	379.420	2.004	30	40	GEEB	
Cc1ccc(-n2nnnc2SCc2cc(O)n3ncc(C#N)c3n2)cc1C	40114291	SFHPCDYQJLLHBZ-UHFFFAOYSA-N	378.421	2.191	30	40	GEEB	
C=CCn1c(=O)c(C(=O)NCc2cccnc2)c(O)c2cc(OC)c(OC)cc21	100643342	HYZNBYOLCBTEMM-UHFFFAOYSA-N	395.415	2.235	30	40	GEEB	
COc1cccc(OCC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)c1	245070539	QODUVAIYOABSEZ-SHTZXODSSA-N	382.420	2.242	30	40	GEEB	
CCN1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409124347	BNPAJTPLYDAYDU-LCYFTJDESA-N	383.451	2.011	30	40	GEEB	
C[C@@H]1CC(=O)C2=C(O1)O[C@]1(C)CC[C@]3(O)C(C)(C)[C@H](O)C[C@H](O)[C@@]3(C)[C@@H]1C2	514287896	HOYDSWRNOPSBBD-CXAVTBEQSA-N	380.481	2.054	30	40	GEEB	biogenic,in-vitro
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2N)cc1	3285251	VFMIWXHWKLSUGO-UHFFFAOYSA-N	380.433	2.270	30	40	GEEB	
C=CCN1C(=O)[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2O)C(=O)c2ccccc21	6158441	VVVCNYYPGUAELU-MRXNPFEDSA-N	381.344	2.271	30	40	GEEB	
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2cccc(C)c2)n(C)c1=O	10335252	JFTVEKJUATUCQJ-HNNXBMFYSA-N	392.463	2.348	30	40	GEEB	
N#Cc1ccc(N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)nc1	12756250	XEMPXVSWUPDTLY-UHFFFAOYSA-N	378.432	2.257	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1)C1CC1	101315161	WVQJOCRKNDFSAA-PTTFWAKNSA-N	388.873	2.491	30	40	GEEB	
N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccccc2Cl)CC1	206605206	BIRWNCUMCCNYHP-UHFFFAOYSA-N	391.884	2.197	30	40	GEEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OC)c1O	409394295	YEYVDQYEUKLOIV-XNTDXEJSSA-N	379.372	2.191	30	40	GEEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(-c4ccccn4)n3)CC1)CCOC2	2087043851	OVXLJMVJQXRLMY-UHFFFAOYSA-N	399.458	2.205	30	40	GEEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc(OC)c3O)c(O)nc12	4925890	NXXJHJCGAXYUBG-AWQFTUOYSA-N	380.360	2.188	30	40	GEEB	
CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	5231384	DHBPKBJWSJXPQW-OAHLLOKOSA-N	380.448	2.330	30	40	GEEB	
COc1ccc(CCN2C(=O)C[C@@H](Nc3cccc(C#N)c3)C2=O)cc1OC	8024950	UWBQYZQOPKEQJW-QGZVFWFLSA-N	379.416	2.358	30	40	GEEB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCC#Cc2ccccc2)C1=O	14227228	BQUFTGZTKHDRSL-QFIPXVFZSA-N	375.428	2.012	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32508328	WYKLZYKDFPRBPP-DXNFXHBHSA-N	396.534	2.338	30	40	GEEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32634515	BEKRDBXYHMTNJB-URAGBOGZSA-N	388.898	2.360	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(C#N)cc2)s1	45225587	OAJRUSZZXNZNDP-INIZCTEOSA-N	389.502	2.398	30	40	GEEB	
CCCCCC(=O)OCCc1c(C(=O)OC)[nH]n(-c2ccc(C#N)cc2)c1=O	62683381	IEHHSGBOKMPNKS-UHFFFAOYSA-N	385.420	2.490	30	40	GEEB	
CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)COc1ccc(C#N)cc1	7228435	LUQIALNQIYDEQH-UHFFFAOYSA-N	381.432	2.205	30	40	GEEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccc(-n2cccn2)nc1	12527492	LBACRKJVNGXRPM-UHFFFAOYSA-N	377.452	2.243	30	40	GEEB	
Cc1cccc(/C=c2\sc(=C(C#N)C#N)n(Cc3ccc(F)cc3)c2=O)c1	12984993	HJCAPFARJKQSHQ-GRSHGNNSSA-N	375.428	2.432	30	40	GEEB	
COc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318472	GRGFEWGMUYJDHN-SMXHQDLGSA-N	396.534	2.338	30	40	GEEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102930718	JBFQVZNVAZZZLW-HVESIFNPSA-N	382.372	2.317	30	40	GEEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc([N+](=O)[O-])cc1O	408741543	QMBCSZFYVMVULJ-KBSHCFNASA-N	384.373	2.067	30	40	GEEB	
C#CCOc1c(Br)cc([C@H]2CC(=O)N=C3N=CNN32)cc1OCC	409374831	AGYJSHOCQATEHH-GFCCVEGCSA-N	391.225	2.036	30	40	GEEB	
C[C@@H](O)c1nc2ccccc2n1CCN/C=C1/C(=O)Oc2ccccc2C1=O	1547201150	XROZZVKEDKMNFV-MLJWKTOOSA-N	377.400	2.365	30	40	GEEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1ccccc1[N+](=O)[O-]	3213065	WOZXHNAAPRNZBD-UHFFFAOYSA-N	395.400	2.062	30	40	GEEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	4079782	RKNQVTJVGAUYLZ-JMIRDCHTSA-N	396.490	2.063	30	40	GEEB	
Nc1nnnn1/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Br)o1	5670926	YUUXQGOERAICCK-UUASQNMZSA-N	378.146	2.068	30	40	GEEB	
N#Cc1c(NC(=O)CSc2nnnn2C[C@H]2CCCO2)sc2c1CCC2	8324754	RMRRHSSMEQHCNZ-SNVBAGLBSA-N	390.494	2.005	30	40	GEEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CC1	15894431	QEQWEPSMAXYXFG-IAOFPLEJSA-N	384.910	2.347	30	40	GEEB	
C=CCN1/C(=N\C(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21	101225105	SZOFLSJRKLCEAJ-HJUNTIBCSA-N	384.910	2.166	30	40	GEEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101299908	SHFXGGVWNLOSKO-YTRIFDNDSA-N	381.523	2.154	30	40	GEEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1	101303046	VBNAMHIERXFFRT-HJUNTIBCSA-N	384.910	2.347	30	40	GEEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(OC)ccc3OC)C2=O)cc1	408535600	OFYYYNKKGHPICP-HNNXBMFYSA-N	397.387	2.314	30	40	GEEB	
Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102888490	ZJEKFBFRJZKWMG-HVESIFNPSA-N	387.457	2.487	30	40	GEEB	
CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1	169690777	CBPALDDKEDMHFD-SCMWNCBZSA-N	382.416	2.160	30	40	GEEB	
Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2nccnc2C#N)CC1	1888962729	KBRHQICAKMFPSH-UHFFFAOYSA-N	378.411	2.422	30	40	GEEB	
CCOC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C	60292482	YCDYHXLYIQOMRQ-KRWDZBQOSA-N	383.452	2.095	30	40	GEEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C12CC2	408723188	ONNVXSKYAWCVPB-WKJXAISLSA-N	397.387	2.143	30	40	GEEB	
COCCOC(=O)C1=C(C)N([C@H](C)COC)C(=O)N[C@H]1c1ccc(C#N)cc1	8131790	ISJCCXCIIHJRMV-ACJLOTCBSA-N	387.436	2.123	30	40	GEEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc(O)nc3ccccc23)C1	225485963	CNVYFHRWMNNCCU-CYBMUJFWSA-N	375.388	2.286	30	40	GEEB	
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(c2cccc(C#N)n2)CC1	1888926087	MYXZUZKSRGKAHZ-UHFFFAOYSA-N	381.461	2.003	30	40	GEEB	
N#Cc1ccc(CN2C[C@@H]3CN(C4=NS(=O)(=O)c5ccccc54)C[C@H]3C2)cc1	1889022069	LXFGBJJRZJFXAU-QZTJIDSGSA-N	392.484	2.071	30	40	GEEB	
N#Cc1cnc(N2CCOCC2)nc1NC(=O)CSc1nc2ccccc2o1	36049221	DEMIRWHDKGYFQM-UHFFFAOYSA-N	396.432	2.057	30	40	GEEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2cccc(C#N)c2)s1	45217019	MHZURRYZPDRWSY-MRXNPFEDSA-N	389.502	2.398	30	40	GEEB	
O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cl)s1	90730994	MYIABVQHSGDIFA-UHFFFAOYSA-N	385.850	2.491	30	40	GEEB