smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2	224827875	OYACXHLAJRTRJQ-UHFFFAOYSA-N	391.445	2.856	30	40	GFEB	
N#CCSC1=Nc2ccccc2C2=N[C@H](CC(=O)NC3CCCCC3)C(=O)N12	2967959	GZOHPYDBVNZHMQ-MRXNPFEDSA-N	395.488	2.741	30	40	GFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(Cl)cc2)N2CCCN32)cc1	19166748	AIEHYSGHJADWJU-QRVBRYPASA-N	392.846	2.747	30	40	GFEB	
COc1ccc(C(=O)C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1	23025242	XGTHAPMUGVMQSO-UHFFFAOYSA-N	384.457	2.850	30	40	GFEB	
CCOC(=O)c1c(NC(=O)CO/N=C(\N)c2ccccc2)sc(C)c1C	20887394	XGOUNGMXIKTPQF-UHFFFAOYSA-N	375.450	2.817	30	40	GFEB	
CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N/NC(=N)NC)cc3c2c1	17125796	GDRFOQDJRLEMDH-UIXGLJBASA-N	392.467	2.522	30	40	GFEB	
CCOC(=O)c1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	1070150	FIPGVNHSQZNPGI-INIZCTEOSA-N	399.443	2.964	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2F)N2NN=NC2=N1	2503046	JAIODSAKHRXQDL-MRXNPFEDSA-N	379.351	2.734	30	40	GFEB	
Cc1cc([C@@H]2CCCN2CC(=O)Nc2c(C#N)cnn2-c2ccccc2)no1	58201462	WVHARFXCUMPNPA-SFHVURJKSA-N	376.420	2.816	30	40	GFEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(OC(=O)c3cccnc3)cc2)cc1	3194976	HCSDCTJTZJPSDL-WSDLNYQXSA-N	381.413	2.699	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1F)C1=C(N2)c2ccccc2C1=O	4814224	KIDCRHUKGQNRHP-HNNXBMFYSA-N	389.386	2.861	30	40	GFEB	
C=CCc1cccc(/C=N/n2c(O)nc3c([nH]c4ccc(OC)cc43)c2=O)c1O	8768113	MQNUWOAANRMPCE-SSDVNMTOSA-N	390.399	2.908	30	40	GFEB	
O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCO)/C(=N/c2ccccc2)S1	5197176	PYSAZVNAUAINMS-BWORXHKJSA-N	387.436	2.778	30	40	GFEB	
C=CCNc1ncc(-c2cc(C)no2)c(-c2ccc(N3CCOCC3)nc2)n1	19124008	LYDOLOPSHGITNX-UHFFFAOYSA-N	378.436	2.937	30	40	GFEB	
CSc1ncc(C#N)c(N2CC[C@H](Oc3ccncc3Br)C2)n1	1889110006	WJLDTBLOIVVUFE-NSHDSACASA-N	392.282	2.885	30	40	GFEB	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(Cc2ccccc2)C1=O)c1ccccc1	100031322	WATAOFVFGUUQBU-NIZGNDASSA-N	380.473	2.996	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2cccs2)o1	1775966490	HKQHBHVYWOWPMC-CQSZACIVSA-N	381.413	2.668	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1	23127519	UNUSUGYFWSMZCH-UHFFFAOYSA-N	382.489	2.587	30	40	GFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CCCCC1	5306110	UBPZZMZOYKGYFP-LHANULRTSA-N	378.519	2.868	30	40	GFEB	
O=C(O)CSC1=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2C1=O	101287963	LYAAGWQBPRHYLM-CYVLTUHYSA-N	387.438	2.763	30	40	GFEB	
C=CCNC(=O)CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1	53309464	XXOUKAGYDCPQBH-UHFFFAOYSA-N	377.897	2.615	30	40	GFEB	
C/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C(=O)N1C	408929575	LCWNYFJFCKKWNS-YMZCBZSWSA-N	375.233	2.989	30	40	GFEB	
CCNC(=O)N[C@H]1CCCC[C@]12CN(Cc1c[nH]c3ccc(C#N)cc13)CCO2	306139485	SYJCGLSOPKCCAM-UNMCSNQZSA-N	395.507	2.872	30	40	GFEB	
CS[C@@H]1C(C(=O)c2ccccc2C)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716401	GCBCAHAMUUXACH-ZUOKHONESA-N	389.473	2.659	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)CN(C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	55190228	DFNXBZODJDPESJ-XZEIMLRBSA-N	399.447	2.528	30	40	GFEB	
COC(=O)[C@H](C)n1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409353641	OVDFKXJBFBRPEV-ZDUSSCGKSA-N	390.399	2.673	30	40	GFEB	
COc1ccc(S(=O)(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1	35313102	MMAHNAAWFXQGIE-UHFFFAOYSA-N	396.472	2.814	30	40	GFEB	
C=CCc1cc(C)ccc1OC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217440380	NMHNTFQSXJSKNO-TYPHKJRUSA-N	394.515	2.744	30	40	GFEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1	13065769	ZWCBZDOLMLDGDT-IBGZPJMESA-N	379.460	2.838	30	40	GFEB	
C#CCOc1cccc(CN2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)c1	19014270	YUIALTYQLGDSIR-LJQANCHMSA-N	386.455	2.833	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	102734035	UZWYTCVKJOGHBI-LFVOPCPISA-N	398.459	2.970	30	40	GFEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)NC1CC1	32945580	PJDGTGGXLNKWMU-ZDUSSCGKSA-N	388.493	2.811	30	40	GFEB	
N#Cc1ccccc1N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1	46034568	IBSJHDUYSHYORP-UHFFFAOYSA-N	377.416	2.737	30	40	GFEB	
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccc([N+](=O)[O-])cc1	1860172	YSLSNZUQZUCKFG-UHFFFAOYSA-N	396.384	2.992	30	40	GFEB	
C[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)c2cccs2)CC1	3202691	GQYDLRHTVJXDDO-UHFFFAOYSA-O	378.905	2.943	30	40	GFEB	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(C#N)cc1F	12888846	VWDLLPKXAOJPEH-CQSZACIVSA-N	380.423	2.893	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2cnc(N(CC)CC)s2)cc1	7950996	IQOGCSQJNOTXRA-LDADJPATSA-N	382.511	2.700	30	40	GFEB	
COC(=O)c1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408537853	XRMPGYIXIPJAOU-CQSZACIVSA-N	399.790	2.728	30	40	GFEB	
Cc1ccc(C#N)cc1NC(=O)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	95957026	XDOKMRQFMZMATH-QZTJIDSGSA-N	383.448	2.787	30	40	GFEB	
COC(=O)c1ccc(COc2ccccc2/C=N/Nc2nc(C)cc(=O)[nH]2)cc1	9137459	VPMMVSHKMWLDLO-WSDLNYQXSA-N	392.415	2.890	30	40	GFEB	
COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCC#N	409091623	QQUODRCMDKOJAQ-YDRQLGOLSA-N	390.486	2.978	30	40	GFEB	
C=CCNC(=O)Nc1ccc(NC(=O)c2cnc3ccc(C)cn3c2=O)cc1	28513423	SSCGFCOIRJQPBD-UHFFFAOYSA-N	377.404	2.563	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	36638761	CNFNNSLSVPLADE-MHZLGRPESA-N	386.926	2.988	30	40	GFEB	
CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)c1nnc(N=[N+]=[N-])o1	37246145	QCXCJBZQKKFARJ-LBPRGKRZSA-N	387.400	2.936	30	40	GFEB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c(C)c1	222790422	UTAUGAURPIEXBA-UHFFFAOYSA-N	387.461	2.573	30	40	GFEB	
N#Cc1[nH]c(=NCC2(c3ccc4c(c3)OCO4)CCOCC2)sc1Cl	590575424	ZBVAUWPRCUWODI-UHFFFAOYSA-N	377.853	2.979	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(C)cc3[N+](=O)[O-])C(=O)NC2=S)cc1	15745660	JHWCAJAXNVXCIF-IPZKOZABSA-N	396.428	2.978	30	40	GFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(Cl)cc2)cc1	100166617	AIEHYSGHJADWJU-OTWHNJEPSA-N	392.846	2.747	30	40	GFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccnc(Cl)c2)cc1	40134752	MNBWPFAGEMYNBE-PGMHBOJBSA-N	392.868	2.800	30	40	GFEB	
CCOC(=O)c1sc2ncn(/N=C/c3ccc(N(C)C)cc3)c(=O)c2c1C	1465994	JDQLMVDLDDTZNM-UFFVCSGVSA-N	384.461	2.891	30	40	GFEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C1=O	4694805	CNOPCJKZLXPOPW-KPKJPENVSA-N	396.218	2.582	30	40	GFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	13722166	OKNJNQCAKKYWNB-INIZCTEOSA-N	388.493	2.618	30	40	GFEB	
COc1cccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(Cl)cc3)c2=O)c1	32666012	ZVUOHJYJCUYYLA-ZDLGFXPLSA-N	393.855	2.588	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cc(OC)ccc2OC)cc1	6196221	HKSBLARSXQVMOU-SFHVURJKSA-N	383.400	2.968	30	40	GFEB	
Cc1nn(-c2ccccc2)c2nc3[nH]c(=O)[nH]c(=O)c3c(-c3ccc(C#N)cc3)c12	72332772	NOGYPTWZAOCJQB-UHFFFAOYSA-N	394.394	2.797	30	40	GFEB	
CCN(CC(=O)Nc1ccccc1S[C@H](C)CC#N)CC(=O)NC(C)C	95953621	QKHCCZYTKBBEAX-OAHLLOKOSA-N	376.526	2.866	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1OCC	226669168	LITUUQLAJMCTDO-ZEOSVIIKSA-N	380.444	2.871	30	40	GFEB	
Cc1ccc(-n2nc(C)c(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2O)cc1	5753644	UKICMDVNFUZMAH-UDWIEESQSA-N	384.461	2.816	30	40	GFEB	
CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCCn1ccnc1	2742020	XPBFJGBHYCRICO-DEDYPNTBSA-N	382.424	2.732	30	40	GFEB	
C=CCN1C(=O)N(c2ccc(F)cc2)S(=O)(=O)c2ccc(C(=O)OC)cc21	1889045508	UUMGOUQCDNDWJD-UHFFFAOYSA-N	390.392	2.934	30	40	GFEB	
Cc1nccn1-c1cc(N2CCC(C(=O)Nc3ccccc3C#N)CC2)ncn1	70637910	KLUPRPFOCNZLFC-UHFFFAOYSA-N	387.447	2.698	30	40	GFEB	
COc1ccc([C@@H]2CC([C@H]3C(=O)C=C(C)O[C@@H]3O)=NCCS2)c(OC)c1	83433929	AXHSBBOPXTTZRS-FHWLQOOXSA-N	377.462	2.761	30	40	GFEB	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2noc(-c3ccsc3)n2)C1=O	58185821	OXWULFXPMRPUNG-GOSISDBHSA-N	379.401	2.637	30	40	GFEB	
NC(=O)COc1ccc(/C=N\c2ccccc2I)cc1	408963336	NEJXPUGHGFZGOK-NVMNQCDNSA-N	380.185	2.906	30	40	GFEB	
Cc1ccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1	4045993	IYYAMZWCLPIIAO-HPTBBYBNSA-N	386.455	2.953	30	40	GFEB	biogenic
COc1cc(OC)c([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1Br	98086260	DYSOZHLBZNCBPF-CQSZACIVSA-N	385.283	2.848	30	40	GFEB	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408987778	XZGRLXYUYQMBKH-IBGZPJMESA-N	392.415	2.864	30	40	GFEB	
C=CCN1C(=O)[C@H](CC(=O)O)S/C1=N/N=C/c1ccc(N(CC)CC)cc1	5393306	VMLINIPTNIGPLU-NRGKSFRSSA-N	388.493	2.827	30	40	GFEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CN3CCCCC3)CCCCC2)cn1	12219582	SMGPHIRDOOVMSN-UHFFFAOYSA-N	382.508	2.697	30	40	GFEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2cccc(C(F)(F)F)c2)C1=O	100423275	IDLIMHBMLFYGCM-OEAKJJBVSA-N	391.378	2.963	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	100455366	FGZOTZRPRXNEHA-WOOAAIBNSA-N	397.427	2.859	30	40	GFEB	
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cccc(OC)c1OC	4944619	VPIFAZYLWFSRKS-GFCCVEGCSA-N	387.461	2.550	30	40	GFEB	
Cc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N/O)cc1C	103014807	LKAMYLCSGPMDKS-JKRPTORDSA-N	379.416	2.879	30	40	GFEB	
N#C[C@@]12CN(Cc3ccccc3)C[C@](C#N)(C(=S)NC1=O)C21CCCCC1	101462832	FPBMSBMJIXUEBT-WOJBJXKFSA-N	378.501	2.930	30	40	GFEB	
Cc1cc(CN2CCN([C@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)on1	22255211	HADVHICOBRNCOP-CQSZACIVSA-N	387.871	2.653	30	40	GFEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1	3472141	RHWKWYJLLYVZAR-LICLKQGHSA-N	399.266	2.779	30	40	GFEB	
CC[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409409026	SQMCLCBQYFHTLA-HVCLXXKLSA-N	383.404	2.913	30	40	GFEB	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1cccs1	4747611	MBWNAGSNUKSMJZ-CPNJWEJPSA-N	381.465	2.959	30	40	GFEB	
CCCc1ccc([C@H](C)N(CC(N)=O)CC(=O)Nc2cccc(C#N)c2)cc1	57991981	IQYUYOCSAMOVPX-INIZCTEOSA-N	378.476	2.998	30	40	GFEB	
Cc1ccccc1N/N=C\c1ccc(-c2ccc(S(=O)(=O)N=C(N)N)cc2)o1	19594485	SQBFHFBMTYUTSB-UUYOSTAYSA-N	397.460	2.663	30	40	GFEB	
CCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2)NC(=S)N1	102930622	ACUBNBHJYMKCRI-QGZVFWFLSA-N	396.468	2.914	30	40	GFEB	
Cc1ccc(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1C	13042139	OZCKIVUAVYTMGH-UHFFFAOYSA-N	385.489	2.955	30	40	GFEB	
CC(C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5205826	HNRBRXBFSHYDQB-IEAPLQLESA-N	378.519	2.821	30	40	GFEB	
O=C1CCCC2=C1[C@H](c1ccc(-c3ccccc3)o1)c1c([nH]c(=O)[nH]c1=O)N2	4537850	DHKJEKYJIACYIK-KRWDZBQOSA-N	375.384	2.888	30	40	GFEB	
CCNC(=O)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1	14671516	PVLGUXLRNQZJJF-UHFFFAOYSA-N	379.468	2.904	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1	19973883	ZNCLIKZLHUZVQH-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
C=CCN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O	409071519	PKFOWMTVSYJSKV-PTNGSMBKSA-N	375.406	2.654	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNC(=O)c2cc(-c3ccco3)on2)CC1	70929192	MUZOBCZWOUFWSC-UHFFFAOYSA-N	377.404	2.848	30	40	GFEB	
CN1CCCc2cc(CCNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21	13006812	DURZSZVKQJQVFL-UHFFFAOYSA-N	396.878	2.891	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2nc(C)cs2)cc1	3212728	CZWIEDCATPCICX-OAHLLOKOSA-N	377.491	2.972	30	40	GFEB	
N#C[C@@H]1C2=C(CCCCC2)S[C@@H]1NC(=O)CN1C(=O)c2ccccc2C1=O	6496347	MXZYQXXFBUKLCO-QAPCUYQASA-N	381.457	2.830	30	40	GFEB	
C=CCn1c(SCc2nc3ccccc3o2)nnc1[C@@H]1CCS(=O)(=O)C1	24712014	RPMQKVYKKSYFIL-GFCCVEGCSA-N	390.490	2.800	30	40	GFEB	
O=C(CSc1nc2ccccc2o1)NCC#CCOc1ccc2c(c1)OCO2	90730660	MQPCZYYNOLOYTB-UHFFFAOYSA-N	396.424	2.847	30	40	GFEB	
Cn1cc(S(=O)(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c(C(F)(F)F)n1	559068306	XOQQBEPRUVSTGZ-UHFFFAOYSA-N	396.394	2.789	30	40	GFEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OCC(=O)N2CCOCC2)cc1	7700854	IWXJSOQVFBAJBX-XCVCLJGOSA-N	396.399	2.729	30	40	GFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9423656	IXWOFAFAXCPUTC-CSIMIJJJSA-N	396.534	2.877	30	40	GFEB	
COc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)ccc1OC(F)F	4370853	UGBYNAWFOQDZMT-UHFFFAOYSA-N	382.363	2.796	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634099	RZTMECIPIZWSKE-BHQQRDBZSA-N	386.926	2.988	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(OCC)c1	409044366	CJIIPHWKLKMRNI-DSMOLAGKSA-N	380.444	2.871	30	40	GFEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225000443	PKSFRJUFOJOFOE-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
O=C1Nc2ccccc2C(=O)/C1=C/Nc1ccc(C(=O)NC[C@H]2CCCO2)cc1	226761603	NWJATSICMDVZQI-OKSBFYSISA-N	391.427	2.726	30	40	GFEB	
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CF	17284334	HMQHDCRSYKWXAA-WLNOOPTGSA-N	382.447	2.851	30	40	GFEB	
N#Cc1ccc(N2C[C@H]3CCN(S(=O)(=O)c4ccccc4Cl)[C@H]3C2)nc1	1889191978	LCMJBMGRYGZECP-ZBFHGGJFSA-N	388.880	2.506	30	40	GFEB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1ccc(OCC#N)cc1	24880871	YXIMSQDEKSTCFE-UHFFFAOYSA-N	385.445	2.590	30	40	GFEB	
C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@H](O)COCc1ccco1	3136144	CEVYQZWMADOJNB-INIZCTEOSA-N	397.289	2.879	30	40	GFEB	
C=CCNC(=O)[C@H](C)Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1	24976074	DVMRKICRROBYDA-JTQLQIEISA-N	389.868	2.957	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)Cc1cc(OC)c(OC)c(OC)c1	15609214	ALBUWYPCDQAOCF-UHFFFAOYSA-N	384.432	2.809	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N(CC)Cc2cccc(F)c2)cc1	18150871	ZXIMVWBJJWBTQV-UHFFFAOYSA-N	376.453	2.952	30	40	GFEB	
Cc1cccc([C@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)c1	79053123	RAHHBMWARZWASR-KGLIPLIRSA-N	376.409	2.682	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N(C)C	40266487	PEBRSODXGVJNCC-UHFFFAOYSA-N	386.433	2.977	30	40	GFEB	
COc1ccc(N/N=C(\C#N)C(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	5677789	GKTKMYCMBJIAHA-HKOYGPOVSA-N	389.415	2.667	30	40	GFEB	
C=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12	2291888	FJISCFGBGYNXTO-UHFFFAOYSA-N	387.399	2.800	30	40	GFEB	
Cc1ccc(C(=O)NN2C(=O)[C@@H](CC(=O)O)S/C2=N\c2ccccc2)cc1	5794103	FYQPDDBJZHNJOK-MVZUJROASA-N	383.429	2.746	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(Br)cc1)c1ccccc1	5887734	BMRWDCUPSLAQQX-OAHLLOKOSA-N	388.217	2.977	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O	7426868	VDSYMBRRKFMKHD-UHFFFAOYSA-N	375.494	2.763	30	40	GFEB	
N#CCCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc21	12546321	NIEFADZQCHQNTI-UHFFFAOYSA-N	379.445	2.780	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314591	VIVBWCZFXAWRFJ-VTNSMKTPSA-N	384.498	2.782	30	40	GFEB	
CCCCCCC[C@]1(C)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O	101662705	HHTFUNLNOUHJIH-NRFANRHFSA-N	389.496	2.982	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2F)N2NN=NC2=N1	2503047	JAIODSAKHRXQDL-INIZCTEOSA-N	379.351	2.734	30	40	GFEB	
Cc1ccsc1[C@H]1c2c(nc(N3CCC(C)CC3)[nH]c2=O)NC(=O)[C@@H]1C#N	102402375	PMNLXZWHNWMYHU-CHWSQXEVSA-N	383.477	2.600	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312994	ZTLGGJLGWRYKPK-WMEZAZGNSA-N	380.535	2.951	30	40	GFEB	
CC(=O)c1ccc(N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)c(F)c1	16111013	YMNAIOGYAMODMB-UHFFFAOYSA-N	381.407	2.628	30	40	GFEB	
C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(C#N)cc2)CC1	32665115	MUCGHWCMDIGKJB-INIZCTEOSA-N	393.447	2.611	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)c1	225328794	SYCRQMLMBZHGCG-UHFFFAOYSA-N	390.461	2.519	30	40	GFEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2ccc(C(C)C)cc2)[nH]c1=O	13634052	SFYVVLAAVFLSLI-UHFFFAOYSA-N	385.468	2.756	30	40	GFEB	
C[C@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(C#N)cc2)C[C@H](C)O1	22960926	DQPRFJUWUBIUHI-GJZGRUSLSA-N	399.472	2.608	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(c2ccccc2O)CC1	26527488	PKJOJWOBZOCADX-UHFFFAOYSA-N	376.416	2.918	30	40	GFEB	
C/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccccc1	33045637	DFLXLPWFDVVOPQ-CPNJWEJPSA-N	376.507	2.648	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)ccn3)c2C)C(=O)NC1=S	101242104	QXUDQTHLVKVCFT-LFIBNONCSA-N	380.473	2.610	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1sc(C)nc1C)C(=O)O2	103742531	RVDGQRBSNYMEHG-JYRVWZFOSA-N	392.458	2.651	30	40	GFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)s1	102537909	HVTQUFCJWXLBQN-DPEHCCBOSA-N	389.477	2.726	30	40	GFEB	
N#Cc1cccnc1N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1	12813639	FNSFRFIURGDLHU-UHFFFAOYSA-N	380.839	2.979	30	40	GFEB	
C[C@H](C#N)OC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2	6084676	GUSLPXMDKCIIHK-LLVKDONJSA-N	385.401	2.610	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	5445192	SIJFFLQFDFGZFV-SELCWUDQSA-N	395.415	2.578	30	40	GFEB	
COc1ccc(OC)c(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Cl)cc43)c2=O)c1	9353973	GCZYDUINRDKTBP-ZVBGSRNCSA-N	398.806	2.724	30	40	GFEB	
CCNC(=O)N[C@@H]1CCCC[C@@]12CN(Cc1c[nH]c3ccc(C#N)cc13)CCO2	306139482	SYJCGLSOPKCCAM-IFMALSPDSA-N	395.507	2.872	30	40	GFEB	
C[C@@H]1CN(C(=O)C2CCC2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1	103027026	FLZGAHNBEMKZNU-PFFGMESJSA-N	381.523	2.688	30	40	GFEB	
COc1ccc(C)cc1CCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	12752234	SBKNKNOVXBZKKS-UHFFFAOYSA-N	378.476	2.846	30	40	GFEB	
COC(=O)C1=CC(=O)C=C(OC)[C@@]12Oc1c(Cl)c(C)c(Cl)c(O)c1C2=O	3203133	LUBKKVGXMXTXOZ-KRWDZBQOSA-N	399.182	2.534	30	40	GFEB	biogenic
O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCOCC3)c(F)c2)c([N+](=O)[O-])c1	409135478	RJUCHOZZOFFZCL-YBFXNURJSA-N	389.343	2.925	30	40	GFEB	
CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1	70462166	RIKWSQUNRDYGSD-UHFFFAOYSA-N	378.476	2.991	30	40	GFEB	
C=CCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(S(N)(=O)=O)ccc21	6304274	WACJCHKBCQCTHR-KFSJQVJISA-N	399.497	2.677	30	40	GFEB	
C#CCN(Cc1ccc(C)cc1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	60100911	UWPMSUBBSQITKS-UHFFFAOYSA-N	382.485	2.593	30	40	GFEB	
C#Cc1cccc(NC(=O)CNC(=O)N[C@@H](C)c2cccc(NC(C)=O)c2)c1	56386612	OVWWRGYZIAWVIA-AWEZNQCLSA-N	378.432	2.625	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224753993	NWJKYIJSMHMZKY-UHFFFAOYSA-N	376.390	2.747	30	40	GFEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccccc1	226034928	LEUGAXNDXCMENH-UHFFFAOYSA-N	383.473	2.642	30	40	GFEB	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)c(C)c1	226069531	SRZFPHOHQSENPT-UHFFFAOYSA-N	385.489	2.937	30	40	GFEB	
C=CCNC(=O)C[C@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1	19935771	BDZZZWZIDLQUFB-LJQANCHMSA-N	388.489	2.749	30	40	GFEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OC	8109955	QYFLNKTVSTXOED-ZROIWOOFSA-N	377.418	2.642	30	40	GFEB	
Cc1cc(C)n([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2cccs2)n1	575609557	DJTHVMOTLQOBHI-KRWDZBQOSA-N	393.472	2.777	30	40	GFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1	102556835	AQDBAHKXYMQJQQ-LFVOPCPISA-N	394.427	2.715	30	40	GFEB	
CC[C@H](C)/N=C1/NC(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	6671579	DUDJCSUNVPSLLX-UFBFGSQYSA-N	384.845	2.963	30	40	GFEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O	408809560	OHGLYAJBMFGJLV-SFQUDFHCSA-N	378.384	2.926	30	40	GFEB	
N#Cc1ccc(CN2CC[C@H](NC(=O)c3c(Cl)cncc3Cl)C2=O)cc1	506876713	RZWAKUMNECKMAC-HNNXBMFYSA-N	389.242	2.791	30	40	GFEB	
N#C[C@@]1(CO)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218177002	OKGXCIGHOWCSKF-BZSNNMDCSA-N	391.832	2.511	30	40	GFEB	
CC(C)(C)OC(=O)N1CCCC[C@H]1Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1	575442688	FKCHTWOIAOAMQU-INIZCTEOSA-N	391.321	2.972	30	40	GFEB	
C=CCO[C@H](C)C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OCC	58049350	XLMIYFAMIIAUEO-CQSZACIVSA-N	384.498	2.645	30	40	GFEB	
COc1ccccc1NC(=O)C/C(N)=N/OCC(=O)Nc1cccc(Cl)c1	6047336	AQAVURQXUZBTHI-UHFFFAOYSA-N	390.827	2.605	30	40	GFEB	
COc1cc(OC)cc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c1	14157685	VJSHZGDXIIPEIV-FQEVSTJZSA-N	383.423	2.866	30	40	GFEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc(C(=O)O)cc3)o2)cc1	5531100	PCJWZEKOMFNPKQ-RGVLZGJSSA-N	385.401	2.738	30	40	GFEB	
C=CCNC(=O)[C@H](C)OC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1	15816538	ZXZQEZJTXQUZMP-AWEZNQCLSA-N	375.425	2.679	30	40	GFEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(Cl)ccc3C#N)C2=O)cc1	408530960	GBXNXDZKBRHEQS-HNNXBMFYSA-N	396.790	2.822	30	40	GFEB	
CSc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	220064075	STBAOFVLHBMACZ-UHFFFAOYSA-N	389.502	2.879	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	245228723	DBVSDCNWSSHTSM-BKZAWUFUSA-N	384.498	2.782	30	40	GFEB	
COc1ccc(C/C(O)=N/S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F	48643175	AQSRXDYUYANKBD-UHFFFAOYSA-N	392.408	2.607	30	40	GFEB	
O=[N+]([O-])c1ccc(/C=N/N=C2/C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1	100694472	OEXJBAQWVNOELX-VCASSKIBSA-N	389.459	2.569	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OC)c(OC)c1	40310089	KBVKCFUMWPZXKS-SFHVURJKSA-N	383.404	2.709	30	40	GFEB	biogenic
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O	51316072	MXMHWWPUCVNUIK-UHFFFAOYSA-N	387.798	2.780	30	40	GFEB	
N#Cc1ccc(-n2nccc2NC(=O)[C@H](C[C@H]2COCCO2)C(F)(F)F)cc1	597232994	YDVPAROHSIFLNA-GJZGRUSLSA-N	394.353	2.666	30	40	GFEB	
Cc1noc(CN2CCCC[C@@H](Nc3nc(C(F)(F)F)ccc3C#N)C2=O)n1	585088453	ZXXGUARABWJCMG-GFCCVEGCSA-N	394.357	2.657	30	40	GFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cc(=O)c4ccccc4o3)c2C#N)C1	4275197	UCBAKLWPKCSYHM-UHFFFAOYSA-N	393.424	2.883	30	40	GFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	5799596	XHILBEBZTFKDCP-ORAYPTAESA-N	397.427	2.750	30	40	GFEB	
COc1ccc(CCNC(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)cc1	575611690	GCCKLUHVZJLOSW-IBGZPJMESA-N	380.448	2.757	30	40	GFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)s1	102495798	OITVDNSCBAKKHC-SXWSKBOKSA-N	391.518	2.805	30	40	GFEB	
CN(CC(=O)NCc1ccco1)C(=O)/C=C/c1cn(CCC#N)c2ccccc12	32988623	FBZFJEJUSWCSEX-MDZDMXLPSA-N	390.443	2.936	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccn2)/C1=C(\O)c1ccccc1	102804730	MJJDQJSDCTVEEK-LFVOPCPISA-N	388.427	2.790	30	40	GFEB	
O=C1N/C(=N\N=C/c2ccc([N+](=O)[O-])cc2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1	6142061	LELTVBDGYLCUNU-YQYFLZKSSA-N	399.388	2.667	30	40	GFEB	
C=CCc1cc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc(OC)c1O	13880023	KXQBMWJRSZTLQV-LCYFTJDESA-N	379.459	2.805	30	40	GFEB	
COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc(OC)c1O	4480688	SZLBVACQNXYPQT-AWQFTUOYSA-N	378.392	2.983	30	40	GFEB	
Cc1cccc([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)c1	67320948	UPZCYDIFHIYUOR-HOTGVXAUSA-N	377.448	2.538	30	40	GFEB	
C[C@H](NC(=O)Nc1ccc(F)cc1C#N)c1cccc(NS(C)(=O)=O)c1	97473684	ZJUYYTUGRQYQHC-NSHDSACASA-N	376.413	2.952	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccccc2OCC#N)C1=O	409083655	VXMXUHYRCKLBOA-KAMYIIQDSA-N	386.429	2.547	30	40	GFEB	
N#C[C@H](NC(=O)COc1ccc(C(N)=O)cc1)c1cccc(C(F)(F)F)c1	505965923	MAWPYTRNVLFAIU-HNNXBMFYSA-N	377.322	2.564	30	40	GFEB	
O=C(C[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O)c1ccccc1	16771478	BNRVMBHVEOUOKI-YDDPGSGASA-N	382.401	2.789	30	40	GFEB	
Cn1nc(CNC(=O)C2(C#N)CCCC2)c2cc(C(=O)NC3CCC3)sc21	1565546603	HVTMNVONFCVLFG-UHFFFAOYSA-N	385.493	2.617	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)CC(=O)N2	4944450	RXJGWNPKJMHQQV-SNVBAGLBSA-N	379.363	2.988	30	40	GFEB	
Cc1cc(C)c2nc(NCCCNC(=S)NCCCN(C)C)c(C#N)cc2c1	4964333	JVTNDMKNITVUSK-UHFFFAOYSA-N	398.580	2.941	30	40	GFEB	
C=CCCO[C@H](C)C(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1	60344970	PZCZKRFATKVKAY-GOSISDBHSA-N	388.508	2.670	30	40	GFEB	
CCOc1cccc(/C=N\Nc2nc(C)cc(COC)c2C#N)c1OCC(=O)O	409213882	UGFHQUUJSDNBMM-YVNNLAQVSA-N	398.419	2.716	30	40	GFEB	
COc1cc(C)c(CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1OC	6587067	WTTKPDHRRJWQHG-NRFANRHFSA-N	379.416	2.851	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1	19138200	SLKRNTRKAPWJQG-LIRRHRJNSA-N	381.428	2.963	30	40	GFEB	
C[C@H](NC(=O)Nc1ccc(F)cc1C#N)c1ccccc1NS(C)(=O)=O	97473643	IZNFOVJKZSGIAZ-NSHDSACASA-N	376.413	2.952	30	40	GFEB	
CC(C)(C)n1cc([C@@H]2N(C(=O)Cc3ccc(C#N)nc3)CC23CCOCC3)cn1	606444708	STQNAPQUEXUEFW-FQEVSTJZSA-N	393.491	2.828	30	40	GFEB	
COc1ccc(-c2nnc(S)n2/N=C\c2cc(OC)c(O)c(OC)c2)cc1	5880209	VXGDFJMOLOJFPU-GRSHGNNSSA-N	386.433	2.847	30	40	GFEB	
Cc1ccc(OCCOCCOc2cccc(/C=N/NC(N)=S)c2)cc1C	6215776	CKVVOZISXUFXMC-HYARGMPZSA-N	387.505	2.945	30	40	GFEB	
C/C(=N/NC(=S)NNC(=S)N1CCCc2ccccc21)c1ccccn1	5486888	JNBOUSQWJHRUDU-MOSHPQCFSA-N	384.534	2.512	30	40	GFEB	
COC(=O)C[N+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(O)cc1	2155341	KBIDLBJTJNLXFN-HSTJUUNISA-O	386.468	2.869	30	40	GFEB	
C#C[C@@](C)(O)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)n2c(=O)c3ccccc3c(=O)n21	4006340	NZZNTRXWOXNNDD-SXSPYAJSSA-N	378.472	2.954	30	40	GFEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@@H](C)C3	6544048	SQXRDINPBCDDRX-LLVKDONJSA-N	377.535	2.997	30	40	GFEB	
COc1ccc(CCN2C[C@@H](C(=O)Nc3cccc(C#N)c3)CC2=O)cc1OC	60387143	JOVNDPHOJZGCSO-KRWDZBQOSA-N	393.443	2.605	30	40	GFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N1CCc2ccccc2C1	14246372	IKUMIGCNNHGVQW-HNNXBMFYSA-N	391.427	2.669	30	40	GFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(F)cc1	6942115	ZDORORJHPDGCOW-MXJOPYGZSA-N	384.436	2.963	30	40	GFEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC	409080396	NNLAXNMOKXORDF-SFQUDFHCSA-N	384.457	2.932	30	40	GFEB	
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C#N	3497045	WTLJATDRMZFTKO-UHFFFAOYSA-N	380.433	2.663	30	40	GFEB	
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@]2(C)C1=O	5051926	BDQNCUODBJZKIY-BFGDQQQTSA-N	390.476	2.611	30	40	GFEB	in-man
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3)cc2C1=O	5569654	XNYLFOKGQOJVGH-LBPRGKRZSA-N	396.374	2.792	30	40	GFEB	
N#Cc1ccccc1CSCCNC(=O)CCS(=O)(=O)c1ccccc1	7649058	MEIHNGTXWGKCAQ-UHFFFAOYSA-N	388.514	2.772	30	40	GFEB	
C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	8724603	KXFMOKFXDCDKRG-HXUWFJFHSA-N	394.431	2.542	30	40	GFEB	
CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1	23875362	VDLSZHFGMIPDOF-NRFANRHFSA-N	396.491	2.704	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32505175	IEKZBOHBILMZTK-ZFHNCLSMSA-N	379.290	2.615	30	40	GFEB	
O=C1CCc2cc(OC/C(O)=N/S(=O)(=O)Cc3ccc(F)cc3)ccc2N1	45100136	OLVXZIBSUFBWTC-UHFFFAOYSA-N	392.408	2.576	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(OCC)c(NC(=O)c2ccccc2F)c1	408555709	FSYFWHOJHVBSSM-UHFFFAOYSA-N	378.425	2.941	30	40	GFEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cnccn1)C2	585107016	OCJVBLJBCGBUFS-QFIPXVFZSA-N	386.459	2.800	30	40	GFEB	
C=CCNC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1	4130594	AQGIJOTXFLYDAZ-UHFFFAOYSA-N	379.489	2.977	30	40	GFEB	
N#Cc1cccnc1N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1	58208741	LQRDMBLMESRRKW-UHFFFAOYSA-N	376.869	2.554	30	40	GFEB	
CC(C)OC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1	5182985	CGPMVQFJCLDHLN-UHFFFAOYSA-N	390.443	2.855	30	40	GFEB	
COc1cccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	220164625	MBOGSFSKPNNCKV-CQSZACIVSA-N	387.461	2.554	30	40	GFEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	15029682	MHVHKPHSTCWILM-UHFFFAOYSA-N	383.473	2.792	30	40	GFEB	
N/C(=N\OC(=O)Nc1ccc(OC(F)(F)F)cc1)c1nccnc1Cl	4286767	SAEBXSJGBZGISQ-UHFFFAOYSA-N	375.694	2.898	30	40	GFEB	
Cc1nnc2c3ccccc3c(=NC3CCN(Cc4cccc(C#N)c4)CC3)[nH]n12	593514473	BXKNJRYOUCWXGD-UHFFFAOYSA-N	397.486	2.956	30	40	GFEB	
N#Cc1cnc(N2CCN(c3ccc(-c4cccnc4)nn3)CC2)c(Cl)c1	1775974006	AHEZDPAAEZRQGP-UHFFFAOYSA-N	377.839	2.785	30	40	GFEB	
N#Cc1cc(C#N)c(S[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)nc1N	36235204	KERNXHQLAPEYRP-IRXDYDNUSA-N	393.472	2.536	30	40	GFEB	
C[C@H](OCc1ccccc1)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2	48470208	INKCFVPIFHHFIT-ZDUSSCGKSA-N	377.418	2.708	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(OC)ccc1OC	5216867	FOHIRTSJQWAIDE-UHFFFAOYSA-N	390.417	2.753	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	5375029	LBCVGWANJQIAMH-FWSWYPJWSA-N	396.534	2.733	30	40	GFEB	
C=CCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1	6751861	NRFSTNWZRUCCFJ-UHFFFAOYSA-N	392.911	2.631	30	40	GFEB	
C[C@@H](CC(=O)c1cccs1)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1	89894751	UJBMYZOZSPLASY-LBPRGKRZSA-N	379.445	2.779	30	40	GFEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1	225083108	JUHHNJCGWQTXGE-UHFFFAOYSA-N	386.429	2.706	30	40	GFEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(-c4ccncc4)n3)CC1)CCC2	2087030036	IGGNPFSHHKFFGQ-UHFFFAOYSA-N	383.459	2.621	30	40	GFEB	
O=C(Nc1ccccc1F)[C@@H]1CC(=O)N(CCO)/C(=N/c2ccccc2)S1	1101413	FYZQIWMBEUTOAK-XOMICKMZSA-N	387.436	2.778	30	40	GFEB	
N#Cc1ccsc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O	5289272	DPTJGBYGOYERHS-ZDUSSCGKSA-N	387.442	2.605	30	40	GFEB	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	409149387	DSZCLZWBSWZWQO-RPFHUSMNSA-N	399.244	2.602	30	40	GFEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)c(Cl)c1)c1c([nH]c(=O)[nH]c1=O)N2	4948934	LBUROOZUZDUCLS-LBPRGKRZSA-N	378.215	2.935	30	40	GFEB	
C=CCO[C@@H](C)C(=O)Nc1ccc(N(CCOC)C(=O)[C@@H](C)OCC=C)cc1	72300870	KHIPOPDNQMFSNE-DLBZAZTESA-N	390.480	2.787	30	40	GFEB	
C=CCN1C(=O)[C@]2(NC(=O)c3ccccc3N2)c2cc(Br)ccc21	20636557	CPPWTBJFRZJTFS-GOSISDBHSA-N	384.233	2.990	30	40	GFEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCC	408901236	CJIFURIYEAOZPN-RVDMUPIBSA-N	386.473	2.635	30	40	GFEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NCc1ccc(OC)c(OC)c1	20195990	UZYRTDAVWWBPGB-RGVLZGJSSA-N	375.381	2.753	30	40	GFEB	
C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)cc1	408996095	KXPXUNMDPOFXME-UHFFFAOYSA-N	381.457	2.573	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505548	OGOVCXWVNUEMFW-FXSDRVPOSA-N	388.461	2.612	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(C#N)c2)cc1	226046730	WSOYXEQELAKWEV-UHFFFAOYSA-N	387.461	2.606	30	40	GFEB	
C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)Cc1ccc(C)cc1)C2	96229976	JCCUHCKUKLSGRH-HXUWFJFHSA-N	376.522	2.858	30	40	GFEB	
COC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(/C)Cl)cc1)C(F)(F)F	95676409	DBWBCXKDTBZQQT-OPCBQMRQSA-N	382.722	2.755	30	40	GFEB	
Cc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)s1	4948966	IBUKNIMSOZODTB-CQSZACIVSA-N	391.452	2.619	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H](C)CCC)c1	24925580	HMFVOQUCIICWLA-NSHDSACASA-N	389.315	2.832	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](Cc1ncc[nH]1)c1ccccc1	12507534	JDOLAZWJQGYRMG-LJQANCHMSA-N	389.459	2.619	30	40	GFEB	
COc1cc(-c2c(-c3ccccc3)c(C)[nH]c(=N)c2C#N)ccc1OCC(N)=O	408980882	TZYDZMKFRRDEOX-UHFFFAOYSA-N	388.427	2.881	30	40	GFEB	
CC/N=C1\S[C@@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC	13150472	IYEGPQJGKMWXLX-FJTVPBJSSA-N	397.522	2.820	30	40	GFEB	
C#CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC	409408210	WWHHVHWQHWLRCF-MWDDYTRKSA-N	384.819	2.502	30	40	GFEB	
C=CCN(Cc1ccc(C(=O)N(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1	224483622	QDNGLXQKPNRVPL-UHFFFAOYSA-N	388.489	2.774	30	40	GFEB	
NC(=O)COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1	1531384197	WKEGOVBPLHDJCB-AFUMVMLFSA-N	398.422	2.810	30	40	GFEB	
C=CCN(C(=O)c1cc(Cl)c(OCC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1	40158039	FSCDBWHGEDFSAJ-CYBMUJFWSA-N	387.885	2.563	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1	9926613	HPLBZOABPFYWHS-KRWDZBQOSA-N	394.471	2.594	30	40	GFEB	
CCSc1nnc(C(F)F)n1/N=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1	17081239	ZIJWPHPJBPGMMX-NGYBGAFCSA-N	397.367	2.956	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)c(C)n23)n(C)c1=O	4386492	QHWSXOMJLQXDMU-UHFFFAOYSA-N	397.866	2.985	30	40	GFEB	
N#Cc1ccc(OC[C@H](O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1	14184110	GMLUZWAYMGGSCL-CQSZACIVSA-N	381.457	2.648	30	40	GFEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1	6812695	SZOYUCNMSUCPFF-LFVOPCPISA-N	396.443	2.828	30	40	GFEB	
CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(C2(C#N)CC2)cc1	226040120	GTPWABCRPJPUPF-UHFFFAOYSA-N	397.500	2.685	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)cc1	102910259	FYCIMXAMQVFEJB-FDIHYXAFSA-N	379.504	2.534	30	40	GFEB	
C=CCn1nnc(-c2cc(I)c(OC)c(OCC)c2)n1	10338037	NWLDPGVJQGPMCP-UHFFFAOYSA-N	386.193	2.538	30	40	GFEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\C3CCCCC3)NC2=O)cc1OC	3393007	NNYJEXNYIFHBBA-INIZCTEOSA-N	391.493	2.953	30	40	GFEB	
N#CC(C#N)=c1s/c(=C\c2ccccc2)c(=O)n1-c1cccc(C(F)(F)F)c1	96793379	XWACWYBBDOSWAO-MFOYZWKCSA-N	397.381	2.944	30	40	GFEB	
C[C@@H](c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	95465876	ICEMVSOEDYXBOH-HNNXBMFYSA-N	396.472	2.767	30	40	GFEB	
N#CCOc1ccc(NC(=O)CSCc2cc(=O)n3ccsc3n2)cc1	25919232	FTKSBWOIJWFVHB-UHFFFAOYSA-N	386.458	2.530	30	40	GFEB	
N#Cc1cnc(SCCC(=O)Nc2ccc(Br)cc2)nc1N	58201412	IJZDXBYYIQSQLC-UHFFFAOYSA-N	378.255	2.814	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(F)c1	20219587	SSQYANOTYFUMRE-SFHVURJKSA-N	383.423	2.751	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3cc(C(=O)O)ccc3C)C(=O)NC2=S)cc1	408761839	LYUOLEYKAFEOCO-LKKXKRCMSA-N	395.440	2.768	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1	32505223	VZIIBTPYSBWZBR-SMXHQDLGSA-N	396.534	2.877	30	40	GFEB	
Cc1ccc(Cn2c(=O)c3cccnc3n(Cc3ccc(C#N)cc3)c2=O)cc1	5055073	ZAKINWPJUUYBRG-UHFFFAOYSA-N	382.423	2.835	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNC(=O)c2cc(=O)c3ccccc3o2)CC1	70929262	IZKAUWOWNSHROP-UHFFFAOYSA-N	388.427	2.706	30	40	GFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c1C#N	27087977	PVMVVNKWPYPYFB-HSZRJFAPSA-N	397.438	2.946	30	40	GFEB	
C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(C#Cc3ccccn3)c1)CS2	32905231	JWLACGXSKXFTJF-RXVVDRJESA-N	377.469	2.874	30	40	GFEB	
C#C[C@@](C)(O)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)n2c(=O)c3ccccc3c(=O)n21	4006342	NZZNTRXWOXNNDD-OFAXGOBFSA-N	378.472	2.954	30	40	GFEB	
CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc(C)cc(C)c2C#N)CC1	9368645	TYHAXEGTQFXZEL-AWEZNQCLSA-N	375.494	2.852	30	40	GFEB	
C[C@@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	69282202	FKEGQAPNTXYUFF-ZYHUDNBSSA-N	392.271	2.678	30	40	GFEB	
CC(C)(C)n1cc(C#N)cc1NC(=O)c1cccc(N2CCCS2(=O)=O)c1	40155113	ULDYGPWVPFPOMH-UHFFFAOYSA-N	386.477	2.907	30	40	GFEB	
Cc1ccc(/C=N/N=C(/c2ccc(Cl)cc2)C23CN4CN(CN(C4)C2)C3)o1	19324808	PSYBMEIHYVHRQO-OXRBEGMMSA-N	383.883	2.870	30	40	GFEB	
COCc1ccc(C(=O)NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cc1	42315297	FLULDRYGLDVVAD-UHFFFAOYSA-N	398.362	2.842	30	40	GFEB	
CC(=O)NCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	29984810	RGIHZTQHJDIEOH-UHFFFAOYSA-N	390.487	2.542	30	40	GFEB	
Cc1cc(CN2CCN([C@@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)on1	22255215	HADVHICOBRNCOP-AWEZNQCLSA-N	387.871	2.653	30	40	GFEB	
COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCOCC1	811659	HKYAOBGUVQWQEV-UHFFFAOYSA-N	378.432	2.610	30	40	GFEB	
N#Cc1ccccc1N1CCCN(C(=O)NC[C@@H]2COc3ccccc3O2)CC1	43076415	RGKSHSSNTDOMHW-GOSISDBHSA-N	392.459	2.620	30	40	GFEB	
C=CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccs1	3363251	SXMSYDJICLUGMA-UHFFFAOYSA-N	384.910	2.895	30	40	GFEB	
COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2C)cc(OC)c1OC	39357389	LHJQSNRMGAFNMH-ZROIWOOFSA-N	389.429	2.570	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(N(C)C)cc2)nc1	6407945	XBCBVJYNXMJGFB-DEDYPNTBSA-N	375.498	2.624	30	40	GFEB	
CCOC(=O)[C@@]1(C)/C(=N/Nc2ccc(F)cc2)C(=O)C(=O)N1c1ccccc1	4909684	ODMBDTWNOCSLOE-YYTOJMEDSA-N	383.379	2.531	30	40	GFEB	
O=C(C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1cccc2ccccc12	8685100	NIICOVPQPNZYGU-YOEHRIQHSA-N	383.473	2.935	30	40	GFEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	19999641	IEGJDVJHLZBUKB-GOSISDBHSA-N	384.432	2.818	30	40	GFEB	
CCn1c(NC(=O)CCNC(=O)OCC(F)(F)F)nc2cc(C#N)ccc21	95449931	TZKYKQZWSDUPNR-UHFFFAOYSA-N	383.330	2.545	30	40	GFEB	
C=CCNc1nc(N2CCN(c3ccccn3)CC2)nc2c1C(=O)CC(C)(C)C2	24755124	YCOWQRLVPIYFHZ-UHFFFAOYSA-N	392.507	2.951	30	40	GFEB	
CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)cc1	225943754	SXEWTQIWABAHNC-KRWDZBQOSA-N	375.425	2.511	30	40	GFEB	
COc1ccc(/C=C2\Oc3cc(OCC(N)=O)cc(C)c3C2=O)c(OC)c1OC	12898519	DPEXELIZYMJQMI-PXNMLYILSA-N	399.399	2.501	30	40	GFEB	biogenic
Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccc(F)cc2)cc1	13074230	YXMNGMWXTGVAQR-UHFFFAOYSA-N	382.439	2.951	30	40	GFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cc4ccccc4oc3=O)c2C#N)C1	4275198	QGCFYFOSEVRLAC-UHFFFAOYSA-N	393.424	2.883	30	40	GFEB	
COCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(NC(C)=O)ccc21	100873080	YGCJDGKJSUZXCX-ATJXCDBQSA-N	394.456	2.920	30	40	GFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@@H](c1ccco1)N1CCCC1	28837471	VZDKNTXMMBJLPA-IBGZPJMESA-N	383.496	2.893	30	40	GFEB	
O=C(ON1C(=O)c2ccccc2C1=O)c1cccc(NC(=O)c2ccco2)c1	101351315	YSHCQZVWZCJDDG-UHFFFAOYSA-N	376.324	2.900	30	40	GFEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)[C@H](C#N)C(=O)N3)cc1	21005789	KGFZQAXZKULVJQ-HOTGVXAUSA-N	387.399	2.746	30	40	GFEB	
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(Cl)c1O	100301328	KNXNPAMPTIIXOG-JXGSDGOLSA-N	386.835	2.831	30	40	GFEB	
Fc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCOCC3)c2=S)cc1	27525660	BLUFBZDTUJJLJQ-AWQFTUOYSA-N	389.378	2.744	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)/N=C(\O)[C@H]2CC(c3cccc(F)c3)=NO2)cc1	48509451	NNFQBOUPJAGOAR-QGZVFWFLSA-N	387.392	2.677	30	40	GFEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199537	DCOSVRILDKMGGI-BDJLRTHQSA-N	393.374	2.754	30	40	GFEB	
CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C#N)cc1	9376378	JDUYQPCUDSCKFL-UHFFFAOYSA-N	391.880	2.539	30	40	GFEB	
C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCOCC1	9483243	AVSPNAHJBGEVHB-HNNXBMFYSA-N	383.492	2.809	30	40	GFEB	
NC(=O)COc1ccc(Br)cc1/C=N/c1ccc([N+](=O)[O-])cc1	409227969	YHWIZWNPMPKHSI-QGMBQPNBSA-N	378.182	2.972	30	40	GFEB	
C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2	96229983	ACGPENJLQKYDCE-IBGZPJMESA-N	380.485	2.856	30	40	GFEB	
COc1cc(CNC(=O)C2(C(=O)Nc3c(F)cccc3F)CC2)ccc1C#N	594360337	RXCRSLYQTINOHW-UHFFFAOYSA-N	385.370	2.880	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccncc1	13731467	DVAWVYCGQRYCEC-IBGZPJMESA-N	390.443	2.703	30	40	GFEB	
CC(C)C[C@@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	103125769	BWLQURAEKUFYPV-OTWHNJEPSA-N	380.444	2.967	30	40	GFEB	
N#Cc1ccc(OC[C@H](O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1	14076238	FLPOJANRVAFPQS-OAHLLOKOSA-N	389.337	2.670	30	40	GFEB	
CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1	5834710	ZPFULVUPSGOUFB-RQZCQDPDSA-N	399.812	2.665	30	40	GFEB	
C=CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1	7402210	ZFLWDWAXVZTBAK-UHFFFAOYSA-N	388.489	2.774	30	40	GFEB	
Cc1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)CC2=O)cc1	7837795	BTQONGMBTRCIOS-DZGCQCFKSA-N	397.456	2.852	30	40	GFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)s1	13161814	BCUHKONEMCTGBS-OAHLLOKOSA-N	389.477	2.883	30	40	GFEB	
N#Cc1c(N)nc2c(c1N)[C@H](c1ccc3c(c1)OCCO3)c1ccc(O)cc1O2	85409462	UUNCZRYDXLWDBR-QGZVFWFLSA-N	388.383	2.880	30	40	GFEB	
C=CCn1c(SCC(=O)NCc2ccccc2F)nc2ncccc2c1=O	31614609	FDMRLYIVRHQBOQ-UHFFFAOYSA-N	384.436	2.525	30	40	GFEB	
CCN1CCc2c(C#N)c(NCc3ccccc3)nc(N3CCOCC3)c2C1	13764869	SKJOPSUMDHQJSR-UHFFFAOYSA-N	377.492	2.780	30	40	GFEB	
CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	4384701	NJXSGHJBKLPELN-AWEZNQCLSA-N	383.473	2.986	30	40	GFEB	
O=C1Nc2ccccc2/C1=N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O	2080893	RFBNWCYUUNNQLE-REZTVBANSA-N	389.165	2.838	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101308987	BXVBMKOFKJDGFX-IUTYPILCSA-N	396.534	2.733	30	40	GFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1	102868853	GEXLXPROXAIDAB-WOOAAIBNSA-N	396.443	2.939	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(C)ccc21	101042169	OXZKVZHTAJANBP-VXPUYCOJSA-N	384.482	2.789	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1	26068435	XEHOPRVUXCIIDX-UHFFFAOYSA-N	378.837	2.512	30	40	GFEB	
NC(=O)COc1ccc(/C=N\c2cccc(I)c2)cc1	408966012	YPVUEGXDHJFXJY-NVMNQCDNSA-N	380.185	2.906	30	40	GFEB	
Cc1cc2cc(C#N)c(N3CCCN(C(=O)[C@@H]4CCCO4)CC3)nc2cc1C	35313988	OLPJQZPHQBQPNG-FQEVSTJZSA-N	378.476	2.941	30	40	GFEB	
CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670172	CUDZMCHMQZJDDB-BXWFABGCSA-N	381.494	2.612	30	40	GFEB	
CN(C)/C=C(\C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(F)cc1	5197544	NYTQLUGUBBLIPV-JXMROGBWSA-N	378.622	2.643	30	40	GFEB	
COc1cc2c(cc1OC)C(=O)/C(=C1\Nc3cc(OC)c(OC)cc3C1=O)N2	104080367	LCTBYTKJTOSMJQ-ISLYRVAYSA-N	382.372	2.849	30	40	GFEB	
N#Cc1c(CCCNC(=O)COc2ccc(Cl)c3ccccc23)n[nH]c1N	12547741	ONGDLPIFKMFCAQ-UHFFFAOYSA-N	383.839	2.798	30	40	GFEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N\Cc3ccccc3)NC2=O)c1	6008628	XKPAKBDDTWAPIN-KRWDZBQOSA-N	399.472	2.820	30	40	GFEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2	6649925	IGSMENUYLMLNAD-QGZVFWFLSA-N	395.459	2.910	30	40	GFEB	
Cc1cc(C(=O)O)ccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	409221520	RLTRFDIKGYMQKR-LPYMAVHISA-N	382.416	2.681	30	40	GFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OC	409402903	GRRDLRYHWOIVEN-STEAMIEHSA-N	380.444	2.963	30	40	GFEB	
CCOc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1	408538170	YXYLQCITQZZGMX-OAHLLOKOSA-N	381.388	2.695	30	40	GFEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@H]3CCOCc2cccnc2)c1	575402931	FOBPXYXCFOBQLU-HXUWFJFHSA-N	377.444	2.791	30	40	GFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C)C[C@@H]1c1ccccc1	40058829	PDPNDZRRGLIVGT-OAQYLSRUSA-N	379.508	2.862	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1	102718518	WZLGVBQNYIZNQV-GHNGSUTGSA-N	384.432	2.662	30	40	GFEB	
N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCC2	21822230	PWQMTSWEHOJFPS-UHFFFAOYSA-N	380.517	2.865	30	40	GFEB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(CC#CCN1CCN(C3CCCCC3)CC1)C2=O	100706146	OFYIZRQERTTYDL-HYBUGGRVSA-N	399.579	2.751	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(/[C@H]2CCC[C@@H]2C)N2CCOCC2)cc1	104075323	DVOJOFTYBXOXGG-BUPDDSDYSA-N	393.509	2.501	30	40	GFEB	
CCOC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408739619	DFTKOBMXCZEYQK-SVZNOHIVSA-N	395.440	2.630	30	40	GFEB	
COc1ccccc1C/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1	3539472	LOUPVYBRCHGEIL-INIZCTEOSA-N	387.436	2.951	30	40	GFEB	
CN(/N=C/c1ccc(Br)cc1)C1=NS(=O)(=O)c2ccccc21	5879110	RXUKZLNNFYRSDW-LICLKQGHSA-N	378.251	2.864	30	40	GFEB	
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1	7109760	GJPOCHJJOMQBSG-QGZVFWFLSA-N	377.360	2.733	30	40	GFEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(N)C#N)cc1	218224920	WFHCHTYGPGKCMG-IKGGRYGDSA-N	391.290	2.918	30	40	GFEB	
COc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1	4945705	BJJYCXGFGIHFDN-UHFFFAOYSA-N	387.442	2.906	30	40	GFEB	
O=c1[nH]c(O)c(/C=N/c2ccc(F)c(Cl)c2)c(=O)n1-c1ccc(F)cc1	101596342	DZXZSOZPTLKONO-ODCIPOBUSA-N	377.734	2.914	30	40	GFEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	101021383	IYWMQBFSTSDQBX-PBWOQQITSA-N	376.368	2.786	30	40	GFEB	
COc1cc(C#N)cc(Cl)c1OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O	24042654	YPUUAGJSBIRRJH-STQMWFEESA-N	390.823	2.691	30	40	GFEB	
COCCN(CCOC)CCC(=O)Nc1sc2c(c1C#N)CCCCC2	26228004	WJTHPLRNNXEIAF-UHFFFAOYSA-N	379.526	2.812	30	40	GFEB	
N#Cc1c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)sc2c1CCC2	57994018	HGVDECJDUBXSML-NSHDSACASA-N	395.440	2.829	30	40	GFEB	
C=CCN(c1cccc(NC(=O)c2cccc(OC)c2OC)c1)S(C)(=O)=O	225048069	GNHJUSGEYJCEBD-UHFFFAOYSA-N	390.461	2.908	30	40	GFEB	
CC(=O)Oc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)NC1=O	6074040	BRMONVWKBCTNFI-INIZCTEOSA-N	383.429	2.860	30	40	GFEB	
CSc1nc(C2CCOCC2)cc(N2CCN(c3ncccc3C#N)CC2)n1	1888864223	UMBGKXMEJQTAGN-UHFFFAOYSA-N	396.520	2.686	30	40	GFEB	
CSc1ncc(C#N)c(N2CC[C@@H](Oc3ccncc3Br)C2)n1	1889110005	WJLDTBLOIVVUFE-LLVKDONJSA-N	392.282	2.885	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1	12896558	HYFLSJVDVJFZGM-UHFFFAOYSA-N	377.400	2.778	30	40	GFEB	
N#Cc1ccc(COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1	5207283	XXVUEOZGSYMCJX-UHFFFAOYSA-N	387.417	2.830	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1C	19570994	NROOYYLBVBOKDK-LJQANCHMSA-N	395.459	2.539	30	40	GFEB	biogenic
Cc1cncc(CO[C@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)c1	575404894	QEYKWYNAPAWEOV-FQEVSTJZSA-N	377.444	2.852	30	40	GFEB	
C#CCOc1ccc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc1OC	13598758	NWTMUFKOKBAVJV-FQEVSTJZSA-N	391.379	2.804	30	40	GFEB	
Cc1cc(S(=O)(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)ccc1F	1775969450	SBLSYNTZDZMRDK-MRXNPFEDSA-N	389.452	2.881	30	40	GFEB	
C=CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2ncccc2c1=O	31615019	QQCSHHNKFFVPGD-UHFFFAOYSA-N	384.436	2.525	30	40	GFEB	
C=CCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2ccccc21	22090370	JYLIBYHRZHBMGO-UHFFFAOYSA-N	388.537	2.541	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC)c(OC)c1	8743830	CNRJJQSKWXWCPA-KRWDZBQOSA-N	387.388	2.522	30	40	GFEB	biogenic
Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c1	4680713	BPKINFNXKMGPIZ-OAHLLOKOSA-N	383.429	2.941	30	40	GFEB	
N#Cc1c(-c2ccco2)nc(SCC(=O)Nc2ccc(Cl)cn2)[nH]c1=O	6653253	UFTCIGZAWVCSTO-UHFFFAOYSA-N	387.808	2.681	30	40	GFEB	
Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O	8684950	SAXMDQLARRONQT-SMDDNHRTSA-N	381.885	2.744	30	40	GFEB	
C=CCNC(=O)C1CCN(c2nccn3nc(-c4cccc(OC)c4)cc23)CC1	67263412	NSDQMSODDQWKKZ-UHFFFAOYSA-N	391.475	2.924	30	40	GFEB	
CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	2151205	JEVKXMSVCSDQAB-ORDFZIBCSA-N	385.501	2.860	30	40	GFEB	biogenic
Cc1ccc(-c2ccc(/C=N/Nc3nnc(C)n3N)o2)c([N+](=O)[O-])c1Cl	98086403	FDAUWALJIYXAAU-CNHKJKLMSA-N	375.776	2.876	30	40	GFEB	
COc1cc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	22608131	WXJVNQBFBWHLHM-XTZNXHDOSA-N	384.436	2.880	30	40	GFEB	
CN(C)[C@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1cc2ccccc2o1	575621107	NMDONTUTGBJCRN-QGZVFWFLSA-N	376.416	2.662	30	40	GFEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2301123	UELCTWIGEDIGFU-KRWDZBQOSA-N	394.523	2.685	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C(F)(F)F)CC(=O)N2	4944451	RXJGWNPKJMHQQV-JTQLQIEISA-N	379.363	2.988	30	40	GFEB	
CN(CCC#N)C(=O)COc1c(Br)cccc1Br	37138433	IQFNLCPUGROCMQ-UHFFFAOYSA-N	376.048	2.962	30	40	GFEB	
C[C@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	69282495	IJPNKKDZSCZQBA-IUCAKERBSA-N	398.300	2.740	30	40	GFEB	
CN1C(=O)C(=Cc2ccccc2OCc2ccccc2C#N)C(=O)N(C)C1=S	4513324	LCBSFTADFAUCMO-UHFFFAOYSA-N	391.452	2.736	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1	22258657	TUVHLCNAUFIPEQ-KRWDZBQOSA-N	383.473	2.906	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O	9282294	BMUPFQVAGTVDIE-INIZCTEOSA-N	393.491	2.877	30	40	GFEB	
N#CCOc1ccc(NC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)cc1	40141380	XTGVWQMBDKGGIZ-UHFFFAOYSA-N	380.379	2.845	30	40	GFEB	
COc1ccc(-c2nnc(S)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1	245241996	VXGDFJMOLOJFPU-UHFFFAOYSA-N	386.433	2.847	30	40	GFEB	
O=C(N1CCOCC1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575644	RARVKFBGGANBMS-LURJTMIESA-N	399.156	2.880	30	40	GFEB	biogenic
C=CCOc1c(CC=C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	59139969	VZAJKINMRJWUQT-UHFFFAOYSA-N	386.473	2.587	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1C	47462985	BQWUGNVNQANZMQ-UHFFFAOYSA-N	386.477	2.551	30	40	GFEB	
C#CCOc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OCC	408820576	YTQBANZWTUVGMH-INIZCTEOSA-N	392.839	2.942	30	40	GFEB	
Cc1nn(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c(=O)c(C#N)c1C	7385515	WULNDNPXHBUQNQ-LJQANCHMSA-N	396.447	2.838	30	40	GFEB	
C#CCOc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1	89401222	XBSZSDOWJWUILR-HXUWFJFHSA-N	376.412	2.694	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccncc1	408534929	MYRHYTVKNLWLRZ-CYBMUJFWSA-N	376.294	2.702	30	40	GFEB	
CSc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1	13361945	NMDIKQKGYXMXPE-NYYWCZLTSA-N	391.470	2.668	30	40	GFEB	
C=CC[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3	4237661	FSANEYMMOLSSOZ-SUKQMUEJSA-N	390.233	2.765	30	40	GFEB	
CSc1ncc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)n1	11573226	HPOMBBDGZJSESM-VIFPVBQESA-N	376.825	2.908	30	40	GFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1	101478608	QRTAZZKIZPOVIS-GHNGSUTGSA-N	398.846	2.898	30	40	GFEB	
CCN1C[C@H](C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)CC1=O	32816525	MIFSKLYPAJTXAP-LJQANCHMSA-N	390.439	2.680	30	40	GFEB	
COc1ccc(C(=O)O/N=C(/C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1	4807079	ATGSAVLNDSTWSU-SDXDJHTJSA-N	386.341	2.694	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)cc1	408609621	PKAGODJRZSBYGL-UHFFFAOYSA-N	378.425	2.795	30	40	GFEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCOCc2ccccn2)c1	306143563	YFODFKYFKYWFMC-IBGZPJMESA-N	377.444	2.791	30	40	GFEB	
C=CCN1CCN(C(=O)COC)[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	72351820	AIHVNSZJAVAOTL-OAQYLSRUSA-N	378.472	2.768	30	40	GFEB	
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)c3cccs3)CC2)cc1	225930234	BRICYJDMVILBOG-UHFFFAOYSA-N	378.475	2.763	30	40	GFEB	
CC(=O)OC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(N=C(C)C)C(=O)[C@@H]12	5601617	IZWDECYHTPOGKZ-YTCBPCPPSA-N	388.423	2.949	30	40	GFEB	
N#Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C#N)c(C#N)c2)cc1C#N	1568930	JPPCDCMCPFHBEY-UHFFFAOYSA-N	382.383	2.921	30	40	GFEB	
CCOC(=O)c1sc(NC(=O)/C(=N/Nc2ccccc2C)C(C)=O)nc1C	704323	USKXJMVRQUYGCM-HYARGMPZSA-N	388.449	2.932	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2c(C)cc(=O)oc2c1	7738616	FYSYHOXDROCQMK-UHFFFAOYSA-N	377.400	2.850	30	40	GFEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccccc1N1CCOCC1	10056885	URFNWPNMZSIWBE-KRWDZBQOSA-N	378.476	2.854	30	40	GFEB	
CN(C)CCN(Cc1ccc(C#N)cc1)Cn1ncc2ccc([N+](=O)[O-])cc21	48341395	DTAQWCNCTRCBBK-UHFFFAOYSA-N	378.436	2.837	30	40	GFEB	
C/C(=N\Nc1ccc(C)c(Cl)c1)c1cccc(S(=O)(=O)NCC(=O)O)c1	7977204	UHVBFKQPKUSPKP-UDWIEESQSA-N	395.868	2.847	30	40	GFEB	
C[C@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	69282201	FKEGQAPNTXYUFF-CMPLNLGQSA-N	392.271	2.678	30	40	GFEB	
CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1	6552776	RYWRFOYWVUBKAQ-HXUWFJFHSA-N	382.464	2.530	30	40	GFEB	
N#Cc1c(/C=C\c2ccc(C(=O)O)cc2)c(C(=O)O)nn(-c2ccccc2)c1=O	409205472	NLZWAVPXPVJFMU-FLIBITNWSA-N	387.351	2.671	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)c1	218253730	UYODCQNCIJQZCK-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
C=CCN1C(=O)CC2(CCN(C(=O)c3cnc(C)cn3)CC2)c2ccccc21	96080227	MQOLTOSDKAKNBX-UHFFFAOYSA-N	376.460	2.882	30	40	GFEB	
N#Cc1nccnc1N1CCC(CNC(=O)c2cc(-c3ccccc3)on2)CC1	206602830	IDUBIFYLJSGGGS-UHFFFAOYSA-N	388.431	2.650	30	40	GFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cnc3ccccc3c2)cc1	29615126	KZTYLZBHOAZCIB-UHFFFAOYSA-N	380.429	2.679	30	40	GFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c1C#N	27363133	YYVOUUVSHYFJTG-UHFFFAOYSA-N	399.410	2.543	30	40	GFEB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C[C@H](C#N)CCC#N)CC2)cc1	12797382	IRWGXGPRUCNNDS-KRWDZBQOSA-N	388.537	2.734	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1	408615822	SPMUACBGPMWHKX-INIZCTEOSA-N	377.444	2.902	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)CC)cc2)s1	224891077	ATYQPEXSNCETQC-UHFFFAOYSA-N	384.508	2.830	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc1OCC#N	12563639	OOPWJADMZXAECC-LFZXJUCQSA-N	386.448	2.658	30	40	GFEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5516390	MEMMTECSBGDFID-VFXRXHLTSA-N	379.290	2.615	30	40	GFEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)N4CCCO4)cs3)n2)C1	643586621	HOLYQHGHVMMIHS-CQSZACIVSA-N	398.492	2.762	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)cc1	5071402	GBOOLFLJBRDSAL-RCCKNPSSSA-N	384.461	2.974	30	40	GFEB	
C=CCn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1	6589848	FCYGWWANFQVSKL-UHFFFAOYSA-N	385.493	2.867	30	40	GFEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1c[nH]c2ccccc12	4046264	ZDAFAQQQUKXZRY-ZPBGBCLFSA-N	397.438	2.779	30	40	GFEB	biogenic
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1	32768332	QDYNSXHWURTQEI-GOSISDBHSA-N	391.471	2.632	30	40	GFEB	
C[C@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)Nc1sccc1C#N	25056775	XCJMPRFHEJCYAR-DZGCQCFKSA-N	398.488	2.968	30	40	GFEB	
Cc1ccc(C(=O)[C@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1	35448683	OULYXANAZGSPAL-IBGZPJMESA-N	387.443	2.902	30	40	GFEB	
N#Cc1c(CCCNC(=O)Cc2cccs2)nn(-c2ccc(F)cc2)c1N	25168072	OUSHOIFXNVWJOK-UHFFFAOYSA-N	383.452	2.818	30	40	GFEB	
CN(C(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1)C1(C#N)CCCCC1	39934396	LDFRINHSRQZWCW-UHFFFAOYSA-N	393.535	2.751	30	40	GFEB	
N#Cc1ccc(NCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	6831030	HKJOWCOFDQCEEV-UHFFFAOYSA-N	398.488	2.783	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N/N=C/c3ccco3)[nH]2)cc1	4951575	GWCXEFGKGPBFIY-LICLKQGHSA-N	376.463	2.521	30	40	GFEB	
N#Cc1cccc(NCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	7974170	PNGFKZDQIPUDEM-UHFFFAOYSA-N	398.488	2.783	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCN(C)c2ccccc2)cc1)S(C)(=O)=O	218390519	DSTVOVBDXLNMLT-UHFFFAOYSA-N	387.505	2.505	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1ccccn1	4858863	QFQLIRIVZLUWRS-SFHVURJKSA-N	393.472	2.619	30	40	GFEB	
C[C@]1(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CC1(Cl)Cl	68976462	LJRAJASAFWRASC-CQSZACIVSA-N	390.292	2.680	30	40	GFEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	14010988	UFOLLZQSYBPZFS-YBEGLDIGSA-N	392.367	2.647	30	40	GFEB	
CC(=O)c1cccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1	408755012	PLEYLYKYTLSDKL-BYINCCNUSA-N	379.441	2.964	30	40	GFEB	
COC(=O)COc1cccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)s2)c1	83891315	QKLOBAUIWRLGAI-UHFFFAOYSA-N	389.838	2.647	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@H]3COCCN3CCOCCC#N)c2C)c1	549542654	CRHVTJBEYCKLJE-HXUWFJFHSA-N	384.480	2.801	30	40	GFEB	
C=CCc1cc(C)ccc1OC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217440294	NMHNTFQSXJSKNO-CEWLAPEOSA-N	394.515	2.744	30	40	GFEB	
C=CC[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@]21O3	95495806	FSANEYMMOLSSOZ-KQVLKZGSSA-N	390.233	2.765	30	40	GFEB	
COC(=O)C[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(O)cc1	252461036	KBIDLBJTJNLXFN-CVDCTZTESA-O	386.468	2.869	30	40	GFEB	biogenic
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@]2(O)[C@@H](OC)O1	253369674	GOQQRZOTZSUDEC-BBGRYDPMSA-N	396.867	2.548	30	40	GFEB	biogenic,in-vitro
CCOC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	14408829	DYHUPAOYFJBKNZ-VCHYOVAHSA-N	388.336	2.891	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c1	20230689	YZDBJFMTCVHVQG-LJQANCHMSA-N	398.434	2.974	30	40	GFEB	
N#Cc1nc(COc2ccccc2)oc1N1CCN(CCc2ccccn2)CC1	27742850	QGQKBJRKFBVQLD-UHFFFAOYSA-N	389.459	2.885	30	40	GFEB	
C[C@H](Oc1ccccc1C#N)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	43774164	WWMQMTXCKRUUHT-HNNXBMFYSA-N	390.443	2.832	30	40	GFEB	
O=C(OCC#CCOC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]	1811412	GHZUHDZSYQZUSM-UHFFFAOYSA-N	384.300	2.520	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc[nH]n3)[C@@H]2c2ccccc2)cc1	4607003	DITZAEKQKNOGCO-MRXNPFEDSA-N	376.372	2.596	30	40	GFEB	
CC(=O)c1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408760320	WQFMYIXIWLGPKL-BYINCCNUSA-N	379.441	2.964	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)c3cc(Cl)c4c(c3)OCO4)CC2)cc1	17843518	CQXMHNHEMPKYFB-UHFFFAOYSA-N	383.835	2.898	30	40	GFEB	
COC(=O)CCC(=O)C1=C(NCCc2nc3ccccc3[nH]2)CC(C)(C)CC1=O	100168091	ZNRQRYCEHHEWKV-UHFFFAOYSA-N	397.475	2.861	30	40	GFEB	
C=CCc1ccc(OCC(=O)NCCC(=O)N(C)c2ccccc2)c(OC)c1	32930513	VGBUWBAMXHLMPB-UHFFFAOYSA-N	382.460	2.972	30	40	GFEB	
N#CC1(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)CCCC1	22803504	RHMLUKOTEDZTOI-UHFFFAOYSA-N	376.504	2.910	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)c1ccc(CCNS(C)(=O)=O)s1	23739124	BYCXOTXKOYDIQR-UHFFFAOYSA-N	384.548	2.730	30	40	GFEB	
Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1C	3282017	BOHMZHAYESOVPB-UHFFFAOYSA-N	393.443	2.523	30	40	GFEB	
O=C1C[C@H](S/C(=N/c2ccccc2)NCCCO)C(=O)N1c1ccccc1	18168947	PNPXHMCSHUOFHK-KRWDZBQOSA-N	383.473	2.711	30	40	GFEB	
CCOc1ccccc1/N=C/[C@H]1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	4739288	OQHNGIYREJNZLD-NGZBARDMSA-N	381.388	2.695	30	40	GFEB	
Cc1ccc(O)c(C(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c1	5680457	IYWRKGSHYGUANP-UHFFFAOYSA-N	396.399	2.576	30	40	GFEB	
CC(C)(C)NC(=O)CC1(C(=O)OCC(=O)NC2(C#N)CCCCC2)CCCC1	19357054	PZGOLABRWWALGL-UHFFFAOYSA-N	391.512	2.737	30	40	GFEB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	20239255	FBMLJTKBUIMSNY-AWEZNQCLSA-N	387.461	2.554	30	40	GFEB	
COc1ccc2oc(C(=O)N3CCC[C@H](Oc4nccnc4C#N)C3)cc2c1	225488530	GBOAOXUNARRRHE-HNNXBMFYSA-N	378.388	2.787	30	40	GFEB	
CCc1ccc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)s1	90607658	YCONWGJJOBPAJP-UHFFFAOYSA-N	377.491	2.809	30	40	GFEB	
CN(CC#CCNC(=O)C1(c2ccccc2)CCOCC1)Cc1ccccc1	85470635	SHPAAWMTTOSYDT-UHFFFAOYSA-N	376.500	2.986	30	40	GFEB	
NC(=O)c1cc([C@@H]2CCCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)C2)[nH]n1	608005235	AYRLKYSQEDPYDO-HXUWFJFHSA-N	398.466	2.928	30	40	GFEB	
N#Cc1ccc2nc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c(=O)n3c2c1)c54	5553366	RJAIGJKLHGILBT-UHFFFAOYSA-N	383.319	2.860	30	40	GFEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CC[C@H](C)C3	6544050	SQXRDINPBCDDRX-NSHDSACASA-N	377.535	2.997	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1	100230407	WENBHONYSBZUPR-NDARBJHHSA-N	387.233	2.542	30	40	GFEB	
COc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccccc2)cc1	3221735	JHNORKJOSJIDOP-UHFFFAOYSA-N	394.460	2.710	30	40	GFEB	
N#Cc1cnc(SCC(=O)N[C@@H](c2ccccc2)c2cccs2)nc1N	7695684	BXLILDPPJNKJFH-INIZCTEOSA-N	381.486	2.990	30	40	GFEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O	408800543	NVGWTXYNOUKHSP-SFQUDFHCSA-N	390.395	2.682	30	40	GFEB	
C[C@@H]1CCCC/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	5163354	HYZXLHUJEMPIGS-MIKWNVPKSA-N	396.469	2.594	30	40	GFEB	
CC(=O)/C(=N\Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1cc(Cl)ccc1C	6508913	GWUMNTVVRNKMKH-LFVJCYFKSA-N	385.811	2.814	30	40	GFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1F	6651706	PTBVUUQDJSKEPK-MXJOPYGZSA-N	384.436	2.963	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\N=C\c3cccs3)[nH]2)cc1	4899214	JNFOHDYCMDUKBX-LICLKQGHSA-N	392.531	2.990	30	40	GFEB	
COCC[C@](C)(C#N)NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	572160686	DGSPAAXYCOTNPY-QGZVFWFLSA-N	384.402	2.752	30	40	GFEB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	222722236	IMCMGMVYUFNFSM-UHFFFAOYSA-N	387.461	2.654	30	40	GFEB	
CCOC(=O)c1c(C)nc2nn3c(N)c(C#N)nnc3c2c1-c1ccc(C)cc1	4751838	JDARFTNTVVPBGG-UHFFFAOYSA-N	387.403	2.587	30	40	GFEB	
Cc1sc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1	6679715	CUIYPIGYYJZWOW-UHFFFAOYSA-N	375.475	2.965	30	40	GFEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3N)c2C#N)C1	23542852	FRASFZUGNZFTNJ-VIFPVBQESA-N	388.522	2.658	30	40	GFEB	
CN(/N=C/c1cccc(Br)c1)C1=NS(=O)(=O)c2ccccc21	5196199	IIRRMZZRJXUQBY-LICLKQGHSA-N	378.251	2.864	30	40	GFEB	
O/C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)=N\c1ncn[nH]1	31807646	AINNOANMNJSVPT-UHFFFAOYSA-N	378.421	2.828	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C	36638675	CZPNQCGYNXJDSA-XLLIUMLASA-N	380.535	2.951	30	40	GFEB	
CC(=O)OC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(N=C(C)C)C(=O)[C@@H]12	5601615	IZWDECYHTPOGKZ-JVVKFSLBSA-N	388.423	2.949	30	40	GFEB	
CSc1nsc(/N=C(\O)C2=C(c3ccccc3)S(=O)(=O)CCO2)n1	31818935	MAARBUGIGGJIGX-UHFFFAOYSA-N	383.476	2.662	30	40	GFEB	
COc1ccc(CN(C)[C@H](C)C(=O)NC2(C#N)CCCCC2)c(OC)c1OC	21917420	ZCRNQASKFFXRSL-OAHLLOKOSA-N	389.496	2.875	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CCOc1ccc(Cl)cc1	7986119	RDDSDNLWAWLGLT-UHFFFAOYSA-N	387.867	2.987	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1	5559448	SWHUKTPMMMQZQP-UHFFFAOYSA-N	399.334	2.750	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1	6786027	DZIWHPWUYDXKED-MRXNPFEDSA-N	386.360	2.803	30	40	GFEB	
CSc1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	19961597	QGXZLZXFZGCOAU-GJZGRUSLSA-N	395.488	2.706	30	40	GFEB	
C=CCOc1ccc(/C=C/C(=O)Nc2ccccc2-n2cnnn2)cc1OC	40116108	BGSXZEDBRWGRAU-PKNBQFBNSA-N	377.404	2.888	30	40	GFEB	
C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)C2CCCC2)[C@@H]1c1ccccc1	514289917	MWGVIIYEWNTYBK-CNNODRBYSA-N	385.508	2.755	30	40	GFEB	biogenic,in-vitro
N#CC1(NC(=O)CN2CCN(Cc3ccc(F)cc3Cl)CC2)CCCC1	30154556	CMIUPUYIXMOBKT-UHFFFAOYSA-N	378.879	2.549	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)[C@H](O)C[C@@H]1[C@H](C=C(C)C2=O)C1(C)C	958322884	OOXYZWRLZYABQX-BBXPJVOOSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccc(C(F)(F)F)nc2)CC1	252537669	MAHLWMOIFPHSRJ-JOCQHMNTSA-N	391.353	2.882	30	40	GFEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(Cc5ccc(C#N)cc5)C[C@H]4C3)ncn2)n1	585615852	NGTXACDKNDIOEJ-SFTDATJTSA-N	399.502	2.719	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	107903095	MBOJTMSKDIDBCS-CZPKMVNUSA-N	389.249	2.989	30	40	GFEB	
S=C(NCCCN1CCOCC1)NN=C1c2ccccc2-c2ccccc21	22248019	CLDYFHOKCFKUNY-UHFFFAOYSA-N	380.517	2.606	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310614	MQXMRIWOXPASKK-SYWZAZHRSA-N	380.535	2.951	30	40	GFEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	118924165	VEYPPXXPHUXOLG-ZFBRXEBUSA-N	376.468	2.781	30	40	GFEB	
O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=N\N3C(=O)CSC3=S)o2)c1	409332114	PLRJJPXGTARGSA-FMQZQXMHSA-N	390.398	2.537	30	40	GFEB	
Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCCN(C)C)nc2c1	20151275	MLJPHBSJOLFOSY-UHFFFAOYSA-N	398.580	2.941	30	40	GFEB	
CN1CC[C@@H](COCc2cccnc2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306136677	PZYMSAOCGMGRTA-LJQANCHMSA-N	390.487	2.706	30	40	GFEB	
C#CCN1CCCC[C@@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21	56209044	MHVPASJNLKFXTQ-HZPDHXFCSA-N	377.282	2.877	30	40	GFEB	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(Cc2ccccc2)C1=O)c1ccccc1	5221229	WATAOFVFGUUQBU-FEMWLQECSA-N	380.473	2.996	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc1	11087140	CJSVVROLTWZZBW-KRWDZBQOSA-N	379.464	2.661	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Br)CC(=O)N2	4944225	KGKDUXLOLGKCSF-JTQLQIEISA-N	390.262	2.732	30	40	GFEB	
CC1CCN(c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2C2CC2)CC1	11985474	HQPMVYFKEVZVPI-LJQANCHMSA-N	390.557	2.996	30	40	GFEB	
CCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5206198	RJKGYQQLAYFKFC-MKRGEVTBSA-N	395.550	2.544	30	40	GFEB	
NC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1	408756242	PJRVBVHICSQPRH-UDWIEESQSA-N	385.470	2.775	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1Br	226694099	MBOJTMSKDIDBCS-AJDWZLQPSA-N	389.249	2.989	30	40	GFEB	
O=C(O)COc1ccccc1/C=N\N1CCN(Cc2ccccc2Cl)CC1	5033154	DVKHZXVWGLNOBV-XKZIYDEJSA-N	387.867	2.955	30	40	GFEB	
Cc1cc(C)n(-c2cc(OCC3CCN(c4cccnc4C#N)CC3)ncn2)n1	1775970267	KAQCXBZDKWSVBR-UHFFFAOYSA-N	389.463	2.841	30	40	GFEB	
C=C(C)C(=O)OC[N+](C)(C)CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1	4200150	OYTNSLHNPSBHKM-QFIPXVFZSA-N	390.500	2.761	30	40	GFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)c1C	4550085	RWXLAZDMPFNFAO-ZDUSSCGKSA-N	383.404	2.864	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	5205259	HTDSGLBLFRDTQN-AMKXLXOUSA-N	398.525	2.511	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1	5445212	QQTRTHCRPWLWBU-WOOAAIBNSA-N	398.434	2.818	30	40	GFEB	
N/C(CS(=O)(=O)c1ccccc1)=N\OC(=O)c1ccccc1C(F)(F)F	6241460	PEDVNCUHOYNGFA-UHFFFAOYSA-N	386.351	2.608	30	40	GFEB	
NC(=O)C1CCN(C(=O)c2ccc(-n3ccnc3)c(C#Cc3ccccc3)c2)CC1	12221870	JVJGBSLBEQLVGL-UHFFFAOYSA-N	398.466	2.610	30	40	GFEB	
Cc1cc(C)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c(C)c1	12770964	UFGRBQHTPFFHFQ-QFIPXVFZSA-N	390.443	2.889	30	40	GFEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	16741057	RGRZHXZUVXLRCU-AYGAQVIVSA-N	386.926	2.737	30	40	GFEB	
N#Cc1cccc(NC(=O)C(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)c1	67570172	NHQOXUINGPSASA-KRWDZBQOSA-N	387.798	2.889	30	40	GFEB	
N#Cc1c(N)nc2c(c1N)[C@@H](c1ccc3c(c1)OCCO3)c1ccc(O)cc1O2	85409469	UUNCZRYDXLWDBR-KRWDZBQOSA-N	388.383	2.880	30	40	GFEB	
C=CCN(CC=C)C(=O)CCCn1nc(-c2ccc(OC)cc2)c(OC)cc1=O	96100929	KBUPMRJQJPPANF-UHFFFAOYSA-N	397.475	2.908	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1	102799030	MSALZJPRABGHLN-GHNGSUTGSA-N	385.391	2.638	30	40	GFEB	
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	222916265	BHASHTHSVVAPMF-UHFFFAOYSA-N	399.472	2.994	30	40	GFEB	
COc1ccc([C@H](NC(=O)Nc2cnn(-c3ncccc3C#N)c2)C2CC2)cn1	529061034	CKMJUXRPIREGHW-GOSISDBHSA-N	389.419	2.815	30	40	GFEB	
N#Cc1ccccc1N1CCN(C(=O)c2cc(C(F)(F)F)cnc2O)CC1	602090242	SQODZOHKKHGRMV-UHFFFAOYSA-N	376.338	2.640	30	40	GFEB	
Cc1cnc(Nc2ccc(C(=O)N3CC=C(CCC(=O)NO)CC3)cn2)s1	643550380	DSLDYVFNKHJBGY-UHFFFAOYSA-N	387.465	2.648	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccc1F	102877600	XUAVTAHVXGYGPR-SELCWUDQSA-N	385.391	2.902	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccnc1	102876412	KKWRATWOIBEUTO-LFVOPCPISA-N	397.450	2.984	30	40	GFEB	
COc1ccc(CCCNC(=O)[C@H](C#N)c2nnc(-c3ccccc3)n2C)cc1	95453893	LFSDYYWNJIQMLN-LJQANCHMSA-N	389.459	2.847	30	40	GFEB	
CCNC(=O)N[C@@H]1CCCC[C@]12CN(Cc1c[nH]c3ccc(C#N)cc13)CCO2	306139483	SYJCGLSOPKCCAM-IRLDBZIGSA-N	395.507	2.872	30	40	GFEB	
CCC(C)(C)NC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1	32882999	KTPARNYTRPVVII-UHFFFAOYSA-N	386.477	2.714	30	40	GFEB	
CCOc1ccc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1OCC	225481081	ZTITVHSUMWDNJS-MRXNPFEDSA-N	396.447	2.829	30	40	GFEB	
O=C(O)c1ccc(N/N=C2\C(=O)N(C3CSC3)c3c(F)cc(F)cc32)cc1	223748572	BMSHGWKDLNKDNT-JCMHNJIXSA-N	389.383	2.941	30	40	GFEB	
CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCN(CCO)CC2)n1	19820590	UVSXTOAXDVXKRJ-UHFFFAOYSA-N	389.912	2.505	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(F)ccc21	101041922	AYMRIXHFUMWKFA-ZZEZOPTASA-N	388.445	2.620	30	40	GFEB	
CN(C)S(=O)(=O)c1cc(NC=C2C(=O)CC(C)(C)CC2=O)ccc1Cl	28967200	DSCCVLQUEHUYCS-UHFFFAOYSA-N	384.885	2.844	30	40	GFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	102930687	CGAVYHDCPFDMIH-WOOAAIBNSA-N	379.460	2.763	30	40	GFEB	
C=CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	59139548	RGNGUTGPZUZQEK-UHFFFAOYSA-N	380.853	2.512	30	40	GFEB	
CC(=O)c1cccc(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1	53701998	UCJXIYIPFQSHHT-UHFFFAOYSA-N	397.500	2.657	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(N(C)C)o2)cc1	59104927	YXDXILHQOQESEK-CXUHLZMHSA-N	386.271	2.729	30	40	GFEB	
C[C@@](C#N)(NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC1	57480031	PMCFJGVKYVFJHI-SFHVURJKSA-N	380.414	2.636	30	40	GFEB	
COc1ccc(C)cc1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	58185233	UIEFIOPHWNUXNN-NRFANRHFSA-N	377.400	2.525	30	40	GFEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1	2313213	IUTVDIBUWNAFGS-MRXNPFEDSA-N	381.480	2.770	30	40	GFEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1	3497495	ZXNNHSQIBFSCQP-IBGZPJMESA-N	380.400	2.625	30	40	GFEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408532569	IJKZIOBHHVWNBL-CQSZACIVSA-N	380.360	2.813	30	40	GFEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC#N	6327899	YNCDMFXSFPARLO-DHDCSXOGSA-N	390.417	2.585	30	40	GFEB	
O=C1/C(=N/NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCCC1	20390484	UPIYVBCHFJRYRP-PTGBLXJZSA-N	397.479	2.916	30	40	GFEB	
C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccccc1C#N	3504759	SSMXZDLYUATGKG-PXAZEXFGSA-N	395.440	2.932	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1	8996909	KXTUFXIEFXCGMV-GROYHEBESA-N	386.473	2.740	30	40	GFEB	
C=CCc1ccc(OCC(=O)Nc2cccc(S(C)(=O)=O)c2)c(OC)c1	9387804	AMXIAHUBFBVBBG-UHFFFAOYSA-N	375.446	2.845	30	40	GFEB	
O=C(Nc1ccc(/C(O)=N/S(=O)(=O)c2ccnc(Cl)c2)cc1)C1CC1	95467928	AVEONKXPZUIGCZ-UHFFFAOYSA-N	379.825	2.777	30	40	GFEB	
CNC(=O)c1cc(Br)ccc1NC(=O)COc1ccc(C#N)cc1	89391735	SCBVYSLYJBFOCP-UHFFFAOYSA-N	388.221	2.698	30	40	GFEB	
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC#N)cc3n2)cc1	2738311	YYHPUUHCPSQTOX-UHFFFAOYSA-N	375.310	2.677	30	40	GFEB	
Cc1c[nH]c(=O)n1-c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1	39564087	WOMGGBATURNDEA-AWEZNQCLSA-N	390.399	2.530	30	40	GFEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1	6812712	JDBCZLWXKGEKTG-WOOAAIBNSA-N	396.443	2.828	30	40	GFEB	
C=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2	15986213	RNEWXADXYFIRSO-UHFFFAOYSA-N	381.505	2.782	30	40	GFEB	
Cn1cccc1/C=C1\C(=O)c2ccccc2S(=O)(=O)N1Cc1ccncc1	9423803	LUZWYAAVUGFLKQ-QGOAFFKASA-N	379.441	2.848	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2nccn2C)n(-c2cccc(F)c2)c1C	95446653	KRURHDAAWNECSG-UHFFFAOYSA-N	394.454	2.909	30	40	GFEB	
CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC#N	148237071	OEWCAAYSYGJBTI-PDGQHHTCSA-N	377.425	2.758	30	40	GFEB	
CCn1c2ccccc2c2nnc(SCC(=O)N(CCC#N)CCC#N)nc21	5490589	LWZBMMSGKPOXBB-UHFFFAOYSA-N	393.476	2.747	30	40	GFEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1cccc([N+](=O)[O-])c1	2463632	GUQPTXMDDVWGQY-NHYWBVRUSA-N	387.417	2.973	30	40	GFEB	
O=C(C1=C(O)C(=O)N(c2ccc(CCO)cc2)[C@H]1c1cccnc1)c1ccco1	626094	SITMTHSADCYQIW-IBGZPJMESA-N	390.395	2.992	30	40	GFEB	
C[C@@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)O1	22960918	DQPRFJUWUBIUHI-HUUCEWRRSA-N	399.472	2.608	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1	57449814	PEPIUTJLQHTCDQ-UHFFFAOYSA-N	382.851	2.608	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)NC(C)C)c2)s1	14095585	TVYXLOVCXMMDEZ-UHFFFAOYSA-N	398.535	2.755	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1	408536346	QYZJTZFAMIKMQS-KRWDZBQOSA-N	393.399	2.773	30	40	GFEB	
CC(C)Cn1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1ccco1	9566759	LLFALUUNWHPMKS-UHFFFAOYSA-N	386.481	2.942	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634795	VDPUMMUKWQDXRV-MDJUJSTASA-N	388.461	2.612	30	40	GFEB	
CCCCOC(=O)/C(CC(=O)C=C(C)C)=N/NS(=O)(=O)c1ccc(C)cc1	5783766	QINKFUVUPMMWJM-CZIZESTLSA-N	394.493	2.898	30	40	GFEB	
COc1ccccc1-c1ccc(=O)n(C2CN(c3ncc(C#N)cc3Cl)C2)n1	1775974439	GSSCBCKGKPIRHN-UHFFFAOYSA-N	393.834	2.900	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc([N+](=O)[O-])ccc21	100875447	KQEBPDNEHZZOPA-ZCXUNETKSA-N	382.357	2.894	30	40	GFEB	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C(C)=CC(=O)[C@@H]12	100020144	WCXLDIKGIMLPAB-XXHBBNRNSA-N	386.058	2.978	30	40	GFEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccnc2)s1	102750292	OVDIPTRTYSHBGP-MNWMYKRDSA-N	384.442	2.929	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC)c(OC)c1	102877765	CIADUEWUGRNLSA-WOOAAIBNSA-N	397.427	2.772	30	40	GFEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N\Cc1ccco1	408533722	KOXGYMXBCQENAA-OCTXWABXSA-N	390.193	2.512	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507510	VLEATKIKGWRBMS-VFAFWLKOSA-N	398.525	2.655	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)CC2)c1	38946571	QGZJKARBLYZNIY-VQTJNVASSA-N	377.419	2.785	30	40	GFEB	
Cc1sc2nc(CS[C@H](C)C(=O)NC3(C#N)CCC3)[nH]c(=O)c2c1C	68924346	HTGQGYWFEKPQJE-LLVKDONJSA-N	376.507	2.786	30	40	GFEB	
Cc1ccc(C#N)c(SC(C(=O)N2CCCCC2)C(=O)N2CCCCC2)n1	5740248	SQFBGZVFNXPXKX-UHFFFAOYSA-N	386.521	2.747	30	40	GFEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1	59514545	FZODCIJYRAWQTM-KGENOOAVSA-N	397.483	2.535	30	40	GFEB	
Cc1ccc(-c2csc(C3=C(N)N(CCCn4ccnc4)CC3=O)n2)cc1	3281737	CEVACXUMXZRCFP-UHFFFAOYSA-N	379.489	2.917	30	40	GFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OCC)c1O	409391649	JCEJBVIHHWZDAQ-LFIBNONCSA-N	393.399	2.581	30	40	GFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccc(C)cc12	85425672	KLEGJJPYJVYBAM-JOCHJYFZSA-N	396.443	2.592	30	40	GFEB	
C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCN(C(=O)C(C)C)C3)nn2c1C	257291763	QIMVAZAKGCJUPC-QGZVFWFLSA-N	397.523	2.553	30	40	GFEB	
Cc1ccncc1CO[C@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2	575404819	OSVUCTJETMFUOU-FQEVSTJZSA-N	377.444	2.852	30	40	GFEB	
C[C@H]1CN(C(=O)C2CCC2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	6219232	FLZGAHNBEMKZNU-GHXQLAGASA-N	381.523	2.688	30	40	GFEB	
N#Cc1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=N)c1/N=C/c1ccc2c(c1)OCO2	100938214	JACTWSWYNMCTEV-KWMOOBQQSA-N	393.790	2.649	30	40	GFEB	
Cc1cc(Br)ccc1NC(=O)CSc1ncc(C#N)c(N)n1	7046775	FZMYLSLXUSRFJG-UHFFFAOYSA-N	378.255	2.732	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309816	OKTBHSRDPCVERI-HRGLDRFVSA-N	384.567	2.708	30	40	GFEB	
C=CCOc1ccccc1[C@@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4	12630199	XCBPOQRIJKXBIB-LJQANCHMSA-N	391.431	2.859	30	40	GFEB	
C/C(=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1	408725212	DNECDJLKVXHWIO-OEAKJJBVSA-N	396.455	2.816	30	40	GFEB	
C=CCOc1ccc(CN(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	14020890	WKXXWCLGKMHOHP-UHFFFAOYSA-N	375.450	2.563	30	40	GFEB	
CN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1	15029100	XDUWYWJROFGGRX-UHFFFAOYSA-N	377.853	2.665	30	40	GFEB	
C=CCN1C(=O)[C@](NC(=O)c2cccnc2)(C(F)(F)F)N=C1c1ccccc1	12363501	SXRBKVACPRWXOX-SFHVURJKSA-N	388.349	2.545	30	40	GFEB	
C[C@H]1CCC[C@H](CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)[C@@H]1C	22607995	ZPGJLPMCWHFEBI-RRFJBIMHSA-N	398.960	2.867	30	40	GFEB	
CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccc(C)cc1	1096320	OIUGPGKJRVXPFE-FOKLQQMPSA-N	379.420	2.885	30	40	GFEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(C#N)ccc1F	8746910	CDVFUNGYGZWGJK-UHFFFAOYSA-N	382.439	2.604	30	40	GFEB	
C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1	225825608	ADBSQTRNFHMZCC-UHFFFAOYSA-N	396.494	2.888	30	40	GFEB	
CC[C@@H](C)[C@H](C(=O)NOC(=O)c1ccccc1)/C(N)=N\OC(=O)c1ccccc1	5599030	AXYSCPDLUFUEAB-PBHICJAKSA-N	397.431	2.666	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(C(=O)OCC)ccc21	100875110	ZZGCPMPTHZMVCQ-HNENSFHCSA-N	399.384	2.755	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1cccc(OC)c1)C(=O)O2	102909137	QPYLYXFLRXUCIV-WJDWOHSUSA-N	387.413	2.587	30	40	GFEB	
COc1ccc(CN(C)CC(=O)Nc2oc(C)c(C)c2C#N)c(OC)c1OC	24870337	YIMCBYCHNZEZAC-UHFFFAOYSA-N	387.436	2.864	30	40	GFEB	
Cc1ccc(C[C@@H](C#N)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)cc1	39996312	HXPLNOQIANESRM-GJZGRUSLSA-N	377.491	2.582	30	40	GFEB	
C#CC(CC)(CC)NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	5617368	VMKMSADWVDUCQM-UHFFFAOYSA-N	381.453	2.986	30	40	GFEB	
C=CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2	72334402	NCESZUKPOBNKEG-XUZZJYLKSA-N	389.499	2.536	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	245229006	LBYAGFCDGPENPK-SHKPTTKMSA-N	390.530	2.586	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCc3nc(C(=O)N(C)C)sc3CC2)cc1	1565554560	AHDGPCHKTGBQEJ-UHFFFAOYSA-N	385.489	2.651	30	40	GFEB	
O=C1Nc2ccccc2C(=O)/C1=C/Nc1ccc(C(=O)NC[C@@H]2CCCO2)cc1	226761597	NWJATSICMDVZQI-CQUHBBLWSA-N	391.427	2.726	30	40	GFEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccco2)C(C#N)(C#N)[C@@H]1c1ccco1	103077388	NMMIFVVJLCKHHO-NUEKZKHPSA-N	396.355	2.561	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NCc2ccc(Cn3ccnc3)cc2)cc1Cl	69350202	KEWBCQNHDLCZGK-UHFFFAOYSA-N	386.864	2.935	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCCCC3)nnc12	3599471	FZQZQKCDDVAVIQ-UHFFFAOYSA-N	397.504	2.725	30	40	GFEB	
N#Cc1ccsc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	8071866	LQHPISPDEFNDDA-AWEZNQCLSA-N	379.438	2.551	30	40	GFEB	
C#CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404806	MBXGCXKQOPKNPZ-MGBSGCIJSA-N	384.819	2.502	30	40	GFEB	
Cc1ccc([C@@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)s1	79053142	DZGMETZFTYNTKL-MNOVXSKESA-N	382.438	2.743	30	40	GFEB	
N#C[C@@H]1C(=O)N=C(N2CCc3ccccc32)NC12CCN(Cc1ccccc1)CC2	20673338	PWRYUDADSQMGQN-HXUWFJFHSA-N	399.498	2.709	30	40	GFEB	
CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669378	BQXMCPXMFHMVIY-JKIFEVAISA-N	387.885	2.703	30	40	GFEB	
Cc1ccc(-c2ccc(C#N)cc2)cc1NCC(=O)NCC(=O)N1CCCC1	50784108	XXNMLTPVVRAODB-UHFFFAOYSA-N	376.460	2.684	30	40	GFEB	
C=CCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2c1=O	6732981	XHKUORHRMOITRF-UHFFFAOYSA-N	383.835	2.502	30	40	GFEB	
CCCc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccccc2OC)n1	11443355	UPOGNAGETYFOPU-UHFFFAOYSA-N	386.477	2.770	30	40	GFEB	
CC(C)Cn1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	24758385	PUCWLFSXUJIDRQ-UHFFFAOYSA-N	376.511	2.872	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(N2CCCC2)nc1	25087955	QILNZTYZQBSMFT-UHFFFAOYSA-N	389.463	2.784	30	40	GFEB	
N#Cc1ccc(CN2CCCN(C(=O)c3cc4ccccc4[nH]c3=O)CC2)cc1	12938221	OTOGOKMBBHXTJD-UHFFFAOYSA-N	386.455	2.748	30	40	GFEB	
C=CCc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCC(=O)O	408850333	LORWRNLSABCNSQ-AWQFTUOYSA-N	386.364	2.636	30	40	GFEB	
C[C@@]1(c2ccco2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	8165617	MOJRXEDSFQSSIF-NRFANRHFSA-N	390.399	2.798	30	40	GFEB	
CCOC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	218154276	SPOAXLUXUBSBRN-AABGKKOBSA-N	385.441	2.901	30	40	GFEB	
C#CCNC(=O)C[C@@H]1CCN(C(=O)Nc2cccc(C(=O)OCC)c2)C[C@@H]1CC	5414930	FMBGXANJOQLLNA-IRXDYDNUSA-N	399.491	2.883	30	40	GFEB	biogenic,in-vitro
COc1ccc(CCNC2=C(C(C)=O)C(=O)O[C@@H]2c2ccccc2)cc1OC	103550535	LAYRDYRVVBYKLA-OAQYLSRUSA-N	381.428	2.977	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N(C)C)cc2C1=O	31545724	QZSRJFUGYISXQQ-INIZCTEOSA-N	383.473	2.563	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Br)c1)CC(=O)N2	4944232	LODGPHHVINMBNV-LLVKDONJSA-N	390.262	2.732	30	40	GFEB	
Cc1ccc(CNC(=O)NCCCc2nn3c(C)cc(C)nc3c2C#N)cc1	32937719	VWCISNKYTDAGCK-UHFFFAOYSA-N	376.464	2.958	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	101318822	QWCCGBHHZIKEIW-SVQNHAPJSA-N	396.534	2.733	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC#N	4510838	KAXPZXABXFGYQL-INIZCTEOSA-N	382.416	2.689	30	40	GFEB	
Cc1cc(C)nc(SCC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)n1	7737917	CDVAYKGEZJKAJP-UHFFFAOYSA-N	390.852	2.893	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1	32505225	VZIIBTPYSBWZBR-RGEMVIMISA-N	396.534	2.877	30	40	GFEB	
C#CCOc1c(/C=N/n2c(C)nnc2S)cc(Br)cc1OC	15225283	ZEPUWTOXYJDUGU-LZYBPNLTSA-N	381.255	2.541	30	40	GFEB	
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)s1	4687028	JPTMKLWAVSFLCA-KRWDZBQOSA-N	396.468	2.778	30	40	GFEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1	575612774	MXJXKBUOMMKNAY-MRXNPFEDSA-N	393.415	2.605	30	40	GFEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCO)c(=N)c32)cc1	101096987	AFKLKDYFVSQQJJ-KRWDZBQOSA-N	395.459	2.531	30	40	GFEB	
O=c1[nH]c(N/N=C/c2cc3c(cc2Br)OCO3)nc2ccccc12	4864110	SGBJQQNFIXXXIG-CNHKJKLMSA-N	387.193	2.860	30	40	GFEB	
CCCN(CC(=O)Nc1ccc(C#N)cc1)Cc1nc2ccsc2c(=O)[nH]1	10088323	HISRFAQKJGSRHN-UHFFFAOYSA-N	381.461	2.707	30	40	GFEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18195935	CFGHHBQMIYUNIB-OAHLLOKOSA-N	385.380	2.559	30	40	GFEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1N	19831052	MEONSOPLAHXLLF-UHFFFAOYSA-N	394.485	2.950	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(O)cc2)N2NN=NC2=N1	35147398	HUDLSDXQJXYMGZ-QGZVFWFLSA-N	391.387	2.609	30	40	GFEB	
CCOC(=O)c1nnn(/N=C\c2ccccc2)c1OCC(=O)c1ccccc1	33337972	FBVULSUADBSHBQ-BKUYFWCQSA-N	378.388	2.599	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	34860768	VIQLOENCJXCSIU-CRAIPNDOSA-N	376.412	2.940	30	40	GFEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224893769	UDTVOGBKQWSLKD-UHFFFAOYSA-N	388.445	2.813	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1	225226064	LXELLJGDMGIIFD-UHFFFAOYSA-N	390.461	2.519	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cs1	10135273	VSERWNIUEGXWOT-NSHDSACASA-N	391.449	2.901	30	40	GFEB	
O=C(/N=C1/NCCS1)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1	52929651	LKLXLJPRBLVWDT-OAHLLOKOSA-N	377.469	2.830	30	40	GFEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCC	59139973	NCUKXHUJUGXQRS-UHFFFAOYSA-N	388.489	2.811	30	40	GFEB	
CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NCc1cccc(Cl)c1	13038946	BXBGKWWRPBODKY-IUXPMGMMSA-N	380.897	2.988	30	40	GFEB	
N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21	4724210	RMVVRBHESVRWTA-NRFANRHFSA-N	378.384	2.526	30	40	GFEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCC(=O)O	408750525	OJWZANMKDBAZBY-FXBPXSCXSA-N	380.744	2.561	30	40	GFEB	
COc1ccc([C@@H]2c3c(nn(-c4ccccc4)c3O)NC(=O)[C@@H]2C#N)cc1OC	14163264	UARYPBAHMHUXLO-PBHICJAKSA-N	390.399	2.819	30	40	GFEB	
N#Cc1nccnc1N1CCC(CNC(=O)Cc2c(F)cccc2Cl)CC1	206604333	XTBPQNDFLUZTKX-UHFFFAOYSA-N	387.846	2.716	30	40	GFEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCC)C1	4111077	WJHMSNNJLVHLAU-LSDHHAIUSA-N	396.447	2.580	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309318	XOXBZWMTJLNAKO-IUTYPILCSA-N	380.535	2.951	30	40	GFEB	
C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(C#N)c1	26267858	QSAVTKHDQVGELB-AWEZNQCLSA-N	393.472	2.805	30	40	GFEB	
CCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1C#N	5238949	JJWKWYHJBCVYGJ-UHFFFAOYSA-N	382.367	2.954	30	40	GFEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)O	409093612	BFLOJHZTPDVBBN-CNHKJKLMSA-N	380.744	2.561	30	40	GFEB	
CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1COS(C)(=O)=O	526059853	XYNOPTAZSNXNTR-LBPRGKRZSA-N	380.466	2.806	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)N2CC[C@@H](C(F)(F)F)C3(CCOCC3)C2)c1	577485129	QZBRIZSNQRYKHQ-OAHLLOKOSA-N	388.411	2.928	30	40	GFEB	
CCN(OS(=O)(=O)c1ccc(Br)c(C(F)(F)F)c1)C(C)=O	98072953	JKCNAPTWHXQGIP-UHFFFAOYSA-N	390.177	2.957	30	40	GFEB	
CNC(=O)c1ccc(CN(C)C(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1	15634704	NRFOKFHNDJVRJS-UHFFFAOYSA-N	376.416	2.882	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	5270186	MPKJKGXWOPNOSQ-VXAPJYQHSA-N	398.525	2.511	30	40	GFEB	
Cc1noc(-c2ccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)n1	40050191	LWFZLZZZNVQJLL-UHFFFAOYSA-N	387.443	2.875	30	40	GFEB	
COC(=O)C1=CC(=O)[C@H](C(=O)Nc2ccc(OC)cc2)[C@H](c2ccccc2)O1	1623995	UNRNOOANIVAJPP-OALUTQOASA-N	381.384	2.647	30	40	GFEB	
CCOc1ccc(C(=O)NCC(=O)OCc2ccc(C#N)cc2)cc1OCC	21279743	JDBOGIPHQRWTSX-UHFFFAOYSA-N	382.416	2.829	30	40	GFEB	
CCO/C(O)=N/c1nnc(SCC(=O)Nc2ccc(OC)cc2OC)s1	32891723	ALDJAPDPRCRKAR-UHFFFAOYSA-N	398.466	2.868	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102733420	XEYOYIRIPSHBMS-YDJIHCHBSA-N	394.471	2.987	30	40	GFEB	
Cc1nc(-c2cccs2)sc1C(=O)OCC(=O)N(CCC#N)CCC#N	22886466	NCNTXJPEMVTQQN-UHFFFAOYSA-N	388.474	2.993	30	40	GFEB	
Cc1nn(CC(=O)Nc2ccc(CC#N)cc2)c(C)c1I	1430670	NVUSXGDYALLFDJ-UHFFFAOYSA-N	394.216	2.809	30	40	GFEB	
CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2365866	SHVWCJIIJWULQP-HOTGVXAUSA-N	381.480	2.578	30	40	GFEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccccc1	409072566	SWJWRTOFDLDXGE-UHFFFAOYSA-N	392.411	2.752	30	40	GFEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(C)nc4c32)cc1OC	5347994	GPRBDQUDQQDZNT-QGZVFWFLSA-N	392.415	2.981	30	40	GFEB	
COc1cc(OC)cc(N2CC[C@@H](N(C)C[C@@H](O)c3ccc(C#N)cc3)C2)c1	89340147	COTHDHSNQQKCGM-XMSQKQJNSA-N	381.476	2.820	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)c1ccccc1	32504607	ZUPZJMIPSVNTEW-FTFAEBDGSA-N	390.461	2.741	30	40	GFEB	
N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccccc1Br	46704627	KUTWCXGHQFFJOQ-UHFFFAOYSA-N	380.267	2.949	30	40	GFEB	
C=CCOc1ccccc1/C=C1\SC(N2CCN(CCC#N)CC2)=NC1=O	12436755	AFUJYHDDGMUNAL-SDXDJHTJSA-N	382.489	2.753	30	40	GFEB	
COc1cc(/C=N\N2CC(=O)N(c3cccc(Cl)c3)CC2=O)cc(OC)c1	17175419	HRLYEROXYXETPZ-FBHDLOMBSA-N	387.823	2.567	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1OCC#N	4524662	OOPWJADMZXAECC-MCXNIAKKSA-N	386.448	2.658	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	101307125	LBCVGWANJQIAMH-DGKZKERLSA-N	396.534	2.733	30	40	GFEB	
C=CCNC(=O)C[S@](=O)CCOc1ccc(Cl)cc1Br	24829302	TUSIOODGPFYMIO-FQEVSTJZSA-N	380.691	2.532	30	40	GFEB	
COc1ccc(/C=N/OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1	25813566	WGTOICJFNXBBRA-HZHRSRAPSA-N	395.459	2.923	30	40	GFEB	
Cc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)n1-c1ccc(C#N)cc1	408959991	BNMLFWLTNUUZIG-UHFFFAOYSA-N	378.457	2.565	30	40	GFEB	
Cc1ccc(-c2c(C#N)c(N)nc3c2c(O)nc(=O)n3Cc2ccccc2)cc1	22607258	XEPUGJOHWCLJQF-UHFFFAOYSA-N	383.411	2.975	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NCCN1CCC(c2cccs2)CC1	77104254	WASQQUPDNCHEOR-UHFFFAOYSA-N	382.489	2.554	30	40	GFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1	102563801	CNVDISPGMYMEGN-LFVOPCPISA-N	394.427	2.715	30	40	GFEB	
C[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)N[C@H]1CCCC[C@@H]1C	109014225	XEZIRNCNENAMGE-BXWFABGCSA-N	398.507	2.796	30	40	GFEB	
COc1cccc([C@@H](CNC(=O)Nc2nn(C(C)(C)C)cc2C#N)N(C)C)c1	79072985	PIQUKANIUCOCBX-QGZVFWFLSA-N	384.484	2.943	30	40	GFEB	
C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)c2ccccc2)[C@@H]1c1cccs1	514289784	FFUMILSTGMTTJS-BBTUJRGHSA-N	399.516	2.940	30	40	GFEB	biogenic,in-vitro
Cc1nn(-c2ccccc2F)c(C)c1[C@H]1COCCN1c1ccnc(C#N)n1	566486093	BGCOVQBAQUMLBA-QGZVFWFLSA-N	378.411	2.868	30	40	GFEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C)ccc2OC)ccc1F	28999333	RNGGRYMZZVSRMO-UHFFFAOYSA-N	378.425	2.859	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304234	MDYSKIPZNCBXTH-QJGXAYKQSA-N	386.926	2.593	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634198	QCOUFMWXVSIUCM-WXRSUEGYSA-N	386.926	2.988	30	40	GFEB	
C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225001439	BIBDVWGNHYWBMD-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C\c2c(O)ccc3ccccc23)cc1	96602867	VORXYMOQTYOBOX-NDENLUEZSA-N	383.429	2.816	30	40	GFEB	
O=C(O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccc1	257345355	SFHXBSJRXGUTMZ-QGUIOYCYSA-N	384.457	2.976	30	40	GFEB	
Cc1cccc(C(=O)N2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)c1	575406856	VZXZLIOWTRNIOJ-UFYCRDLUSA-N	377.444	2.818	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(CN3CCOCC3)cc2)s1	18081314	LYCJZSXBUXJRRS-UHFFFAOYSA-N	376.507	2.901	30	40	GFEB	
CCn1c(Cc2ccccc2)nnc1SCc1cc(O)n2ncc(C#N)c2n1	40114144	OVTLPLFOYAHXMT-UHFFFAOYSA-N	391.460	2.801	30	40	GFEB	
C[C@H]1CN(C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)CC[S@](=O)C1	515373231	STTGLRNUNZSAPI-GWQKEKGPSA-N	391.884	2.630	30	40	GFEB	
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224843342	KOISGDDTQMOAPT-UHFFFAOYSA-N	389.429	2.626	30	40	GFEB	
Cc1c(C(=O)NCC#CCOc2ccc3c(c2)OCO3)cnn1-c1ccccc1	90610490	ZDNLKIYPGCEHOG-UHFFFAOYSA-N	389.411	2.722	30	40	GFEB	
N#Cc1ccc(CN2CCOC[C@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1	585104165	JXAWUUNFDIGMIQ-JOCHJYFZSA-N	379.435	2.953	30	40	GFEB	
C#CCOc1ccc(CN2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cc1	19573541	VDMOTRXSSRMSLZ-GOSISDBHSA-N	384.501	2.877	30	40	GFEB	
N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)c4ccccc4Cl)[C@@H]3C2)nc1	1889191976	LCMJBMGRYGZECP-GOEBONIOSA-N	388.880	2.506	30	40	GFEB	
CCOC(=O)c1ccc(NCCCc2nn(-c3ccccc3)c(N)c2C#N)nc1	32827736	QFKOSBIMGSWGSC-UHFFFAOYSA-N	390.447	2.943	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccccc1	102804726	MJJDQJSDCTVEEK-WOOAAIBNSA-N	388.427	2.790	30	40	GFEB	
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCC1	3603811	ZHPUHRSTNNPUMC-UHFFFAOYSA-N	385.445	2.604	30	40	GFEB	
COc1ccc(/C=N/n2cnnc2-n2nc(C)c(Br)c2C)cc1	3623295	XTKGTIHCPLSTHC-QGMBQPNBSA-N	375.230	2.734	30	40	GFEB	
Cc1cccn2c(=O)c(/C=N/Nc3ccc(C(=O)O)cc3)c(N3CCCC3)nc12	5446922	OHIZTPWZJCNLFJ-LPYMAVHISA-N	391.431	2.747	30	40	GFEB	
CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1	6552777	RYWRFOYWVUBKAQ-FQEVSTJZSA-N	382.464	2.530	30	40	GFEB	
COc1ccccc1N1CCN(C2=NC(=O)[C@H](C#N)C3(CCCCCC3)N2)CC1	10342445	DYFCRAFJYJCVMS-KRWDZBQOSA-N	395.507	2.536	30	40	GFEB	
C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1	20245840	QNPKIZBLOXCMAC-UHFFFAOYSA-N	389.477	2.746	30	40	GFEB	
Cc1ccc(/N=C(/N)NC2=N[C@H](CC(=O)Nc3ccc(C)c(C)c3)C(O)=N2)cc1	22607473	RWSMGUMBKXJKID-QGZVFWFLSA-N	392.463	2.871	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccs3)o2)o1	71288984	LXKNCOFUTAZGLU-UHFFFAOYSA-N	378.435	2.730	30	40	GFEB	
C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	409146413	SSPWRJHSFJIXBQ-INIZCTEOSA-N	387.819	2.816	30	40	GFEB	
CC(=O)Nc1cccc(NC(=O)[C@@H](C)N2CCN(c3ccsc3C#N)CC2)c1	595631101	RCYCRYHDSYOUFF-CQSZACIVSA-N	397.504	2.727	30	40	GFEB	
C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C#N)cc1	4546469	LFXWCBUSXCOKJY-YVEFUNNKSA-N	395.440	2.932	30	40	GFEB	
COc1cc(C#N)ccc1OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	8724901	WRFFKVCEPZOEDQ-UHFFFAOYSA-N	393.399	2.664	30	40	GFEB	
CCCN(CC(=O)Nc1ccccc1C#N)Cc1nc2ccsc2c(=O)[nH]1	10088213	VKPZJASFWFLBQQ-UHFFFAOYSA-N	381.461	2.707	30	40	GFEB	
C=CCO[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OCC	58049353	XLMIYFAMIIAUEO-AWEZNQCLSA-N	384.498	2.645	30	40	GFEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1	3497493	ZXNNHSQIBFSCQP-LJQANCHMSA-N	380.400	2.625	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nccs3)cc2)c1	12905406	BYVNCFSZYUDEKD-UHFFFAOYSA-N	397.481	2.974	30	40	GFEB	
C#CCOc1ccc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc1OC	13598759	NWTMUFKOKBAVJV-HXUWFJFHSA-N	391.379	2.804	30	40	GFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)[C@@H]1COc2ccccc2O1	6662765	ZJAGBPCAKGWWER-FPIZWNAKSA-N	379.412	2.744	30	40	GFEB	biogenic
Cc1[nH]c(=O)nc(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)c1C#N	9951678	CUXQIAISQSEHDC-UHFFFAOYSA-N	397.441	2.800	30	40	GFEB	
CCOC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	409098623	PKLNEZPOHCCSLV-RGVLZGJSSA-N	388.380	2.776	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1O	408919117	SUAWJSRCKSHPRX-XMDOAZLISA-N	387.233	2.542	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639516	SWJIJXVZIGRTTI-GGNAOWBESA-N	386.926	2.988	30	40	GFEB	
C#CCN(Cc1ccco1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	58113507	MBNCJSBWTHGLQW-UHFFFAOYSA-N	398.440	2.627	30	40	GFEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCOCC3)C2=O)cc1OC	20265871	KTAJEUKZNIZPED-SFQUDFHCSA-N	390.461	2.586	30	40	GFEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccc(F)cc1	4957310	WKDBYVWUTUMUJL-VFOOBRQFSA-N	387.436	2.778	30	40	GFEB	
CN[C@@H]1CCCN(c2c(F)cc3c(c2OC)[C@H](C2CC2)C=C(C(=O)O)C3=O)C1	21985891	OUNHCDCIRUTXPN-OLZOCXBDSA-N	388.439	2.723	30	40	GFEB	
COc1ccc(CCNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)cc1	24964091	BCUYSVMABPOISV-UHFFFAOYSA-N	377.448	2.518	30	40	GFEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ncccc2[N+](=O)[O-])c1	409071171	IIDXJRQBPRJYRK-GIDUJCDVSA-N	382.130	2.812	30	40	GFEB	
COc1ccc(NC(=O)[C@H](C)O/N=C/C(=O)Nc2ccc(C)cc2)cc1OC	15369758	NAROKAWISCDYRR-OMBDHMDGSA-N	385.420	2.980	30	40	GFEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(OC)c3)NC2=O)cc1	18284998	YAYYMNUESPUVGE-INIZCTEOSA-N	385.445	2.952	30	40	GFEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	107916256	RMAXJRQRUJTRPK-IGGCCQSFSA-N	390.395	2.874	30	40	GFEB	
COc1ccc(OC)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	59514425	ZWEODIPMPHZYJH-KGENOOAVSA-N	397.483	2.535	30	40	GFEB	
N#Cc1ccc(N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)nc1	12747747	YWSZMIMEHQWDFZ-UHFFFAOYSA-N	397.287	2.771	30	40	GFEB	
CN1C(=O)C(/C(N)=N/OCc2c(Cl)cccc2Cl)=C(N)C12CCCC2	58342533	HYSCLQWIQRMYJI-UHFFFAOYSA-N	383.279	2.780	30	40	GFEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(OC)c3)cnc12	2396554	UJJRWFLZCLQHQN-LSHDLFTRSA-N	378.388	2.786	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccsc1)C1=C(N2)c2ccccc2C1=O	3646499	QJBOMZOIIABAFM-ZDUSSCGKSA-N	377.425	2.783	30	40	GFEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cn2cnc3sccc3c2=O)n1	64490195	SAXFRMWBUHLBEK-UHFFFAOYSA-N	382.405	2.540	30	40	GFEB	
Cc1ccc(C(=O)O/N=C(\N)c2cnn3c(C(F)(F)F)cc(C)nc23)cc1	13644965	KYEJIEXFUQKALG-UHFFFAOYSA-N	377.326	2.842	30	40	GFEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	5371040	XBUMADJLNWXYJM-FWSWYPJWSA-N	396.534	2.651	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1cc(Br)ccc1O)[C@@H]1C[C@@H]31	408919114	SUAWJSRCKSHPRX-JKPJVAMOSA-N	387.233	2.542	30	40	GFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC	409403744	BDLGLYVUARAGBK-MGBSGCIJSA-N	399.403	2.533	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)CC)cc2)s1	223262407	OOHMVJRIKXXIBO-UHFFFAOYSA-N	398.535	2.854	30	40	GFEB	
CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	16741126	UDFZJDRDMSZGEH-XACUDEJRSA-N	396.534	2.877	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2C)n(C)c1=O	10104897	KGMCQIZKPOAREP-UHFFFAOYSA-N	379.464	2.631	30	40	GFEB	
COc1ccccc1CNC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	3301974	RLRMOEOOJGRXNV-UHFFFAOYSA-O	392.435	2.798	30	40	GFEB	
CC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)n([C@H]2CCS(=O)(=O)C2)n1	12824932	SULHGYWOXYCCRN-HNNXBMFYSA-N	386.477	2.664	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1	17843536	IJESIAGGWSZWPD-UHFFFAOYSA-N	377.444	2.678	30	40	GFEB	
N#Cc1c(F)cccc1N1CCN(CCC(=O)N2CCc3ccccc32)CC1	29859016	USUQYSUUOLHXNO-UHFFFAOYSA-N	378.451	2.799	30	40	GFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639120	RFCRSZOUEOLKBI-INGRWJPNSA-N	390.889	2.881	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccs2)N2NN=NC2=N1	35147411	RJBCIWJIGARPJY-OAHLLOKOSA-N	381.417	2.965	30	40	GFEB	
Cc1ccc(C[C@@H](C#N)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)cc1	39996314	HXPLNOQIANESRM-CABCVRRESA-N	377.491	2.582	30	40	GFEB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)N(CC#N)C(C)(C)C)cc2)CC1	89929988	MURRXFMFHONABK-UHFFFAOYSA-N	377.510	2.871	30	40	GFEB	
COc1cc2ncn(CC(=O)Nc3ccc(C#N)c(Cl)c3)c(=O)c2cc1OC	12584830	KOJWAGACXWDPSS-UHFFFAOYSA-N	398.806	2.577	30	40	GFEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1	14199568	CPCIJJSEYAYUJU-IVVMODTJSA-N	393.418	2.977	30	40	GFEB	
CCn1ncc([C@H]2[C@@H]3C(=O)CC(C)(C)C[C@H]3O[C@@H](N)[C@H]2C#N)c1C(F)(F)F	408717921	OEODFQBFRFLSSI-ZGWVCRDWSA-N	384.402	2.834	30	40	GFEB	
C=CCc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NC)cc(OC)c1OC	1127954659	IGPBTCPJCZCYDA-GOSISDBHSA-N	382.460	2.519	30	40	GFEB	
COc1ccc([C@@H]2c3c(nn(-c4ccccc4)c3O)NC(=O)[C@H]2C#N)cc1OC	14163271	UARYPBAHMHUXLO-YOEHRIQHSA-N	390.399	2.819	30	40	GFEB	
N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1)c1ccccc1	5212608	MVNHSRPRAJPJME-UHFFFAOYSA-N	399.834	2.560	30	40	GFEB	
N#Cc1c(NC(=O)CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)sc2c1CCCC2	100082435	FITJRFXAWYOENP-BMEPFDOTSA-N	395.484	2.634	30	40	GFEB	
CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1cccc(C#N)c1	3452178	VBXHHCMXZIMLSP-UHFFFAOYSA-N	391.880	2.539	30	40	GFEB	
COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccccc2C#N)cc1	3501705	LOFZEJWGFIJLGH-LBPRGKRZSA-N	380.433	2.662	30	40	GFEB	
Cc1cc2cc(C#N)c(N3CCCN(C(=O)[C@H]4CCCO4)CC3)nc2cc1C	35313989	OLPJQZPHQBQPNG-HXUWFJFHSA-N	378.476	2.941	30	40	GFEB	
CN(c1ncc(C#N)cc1Cl)C1CN(c2ccc3nnc(C4CCC4)n3n2)C1	1565523348	LVVJIHBYYOKEIF-UHFFFAOYSA-N	394.870	2.637	30	40	GFEB	
CSCC[C@H](NC(=O)COc1ccccc1)C(=O)Nc1cccc(C#N)c1	8115090	AHVCLRGFANLDBK-SFHVURJKSA-N	383.473	2.814	30	40	GFEB	
Cn1cc(C(=O)[C@@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21	102145048	VSSOIFHLHJXFBN-OAHLLOKOSA-N	375.384	2.911	30	40	GFEB	
C=CCCO[C@@H](C)C(=O)N1CCCN(C(=O)CCc2ccc(OC)cc2)CC1	60344969	PZCZKRFATKVKAY-SFHVURJKSA-N	388.508	2.670	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1	103994570	KURBUBVOHHLKQO-LVGPCEQESA-N	397.427	2.980	30	40	GFEB	
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)Oc2c1ccc(O)c2CN1CCOCC1	2329697	QWPQIRHQIMKNAI-WQRHYEAKSA-N	382.372	2.749	30	40	GFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1ccccc1F	7784977	ADCMFIPLBFGOEO-YBFXNURJSA-N	394.497	2.705	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2OCC(=O)OC)SC1=S	408532271	NSURXINQZADAMS-LCYFTJDESA-N	379.459	2.634	30	40	GFEB	
CC(=O)c1ccc(S(=O)(=O)/N=C(\O)[C@H](C)NC(=O)C2CCCCC2)cc1	95367704	WGJQXAGTCQMGKT-LBPRGKRZSA-N	380.466	2.619	30	40	GFEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(N)=O)cc2)C1=O	409166018	CALCGOHYQCGAKF-RQZCQDPDSA-N	393.424	2.659	30	40	GFEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)CC)CCO1	72389195	HKCPYCPRGDWGQS-HSZRJFAPSA-N	393.487	2.601	30	40	GFEB	
CN(CCOc1ccc(F)cc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	32882003	ODLBAMMJUVODKZ-UHFFFAOYSA-N	382.439	2.846	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc([N+](=O)[O-])cc3)S2)cc1	3034821	ZLVHTJHHVDYTCI-XNHPLOEXSA-N	397.460	2.825	30	40	GFEB	
C=CCn1c(SCC(=O)NCC(F)(F)F)nnc1-c1ccccc1OC	2623618	GAWUWNJHVZGKJK-UHFFFAOYSA-N	386.399	2.910	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)cc1OC	9088859	DFLXQHVZXXEBAQ-LJQANCHMSA-N	397.427	2.583	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cs1	10133512	PDFNADUZMZFZPI-UHFFFAOYSA-N	397.359	2.858	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)Nc1cccc(O)c1	13123395	SQJBDOHHEFMJOR-UHFFFAOYSA-N	391.250	2.798	30	40	GFEB	
CC(C)c1nn([C@@H]2CCS(=O)(=O)C2)cc1C(=O)Nc1ccc(CC#N)cc1	72302715	YHLAVXXABWUEDA-MRXNPFEDSA-N	386.477	2.684	30	40	GFEB	
CS[C@H]1C(C(=O)c2ccccc2C)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716400	GCBCAHAMUUXACH-RBZFPXEDSA-N	389.473	2.659	30	40	GFEB	
COCc1nn2c(ncc3c(=O)n(CCS)ccc32)c1-c1ccc(F)cc1	40397066	CHRGMQDMBJPPIG-UHFFFAOYSA-N	384.436	2.927	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1/C=C(\C)[C@H](O)C[C@@H]1[C@H](/C=C(\C)C2=O)C1(C)C	514288100	OOXYZWRLZYABQX-ANHZKHLCSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)NCCCc2ccccc2)CC1	253394333	VPMKISSGGXXGNX-IYARVYRRSA-N	379.464	2.970	30	40	GFEB	
CCOc1c(Cl)cc(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1OC	42304506	YQMPCSBVXCESGJ-UHFFFAOYSA-N	394.836	2.738	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2	4944420	DFHIMNCWMHXITP-LLVKDONJSA-N	379.363	2.988	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1	102804827	WYRRIDRSFDQMDJ-WOOAAIBNSA-N	397.427	2.777	30	40	GFEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)cc1	2989858	DIHMVNYJGULZOR-ATVHPVEESA-N	390.351	2.904	30	40	GFEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\Cc3ccccc3OC)NC2=O)cc1	4144594	HZFILLMEURYCSF-KRWDZBQOSA-N	399.472	2.820	30	40	GFEB	
CC(=O)NCc1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2F)cc1	64697176	QBNMTFOSDXVSIF-UHFFFAOYSA-N	384.816	2.809	30	40	GFEB	
COc1cc(OC)c(C(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)cc1OC	14183207	ZNZITEQTUDJBSD-GOSISDBHSA-N	395.459	2.735	30	40	GFEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408740416	KFEMCGZNTSBTIK-FVOVHSBVSA-N	382.401	2.670	30	40	GFEB	
N#Cc1ccc(O[C@@H]2CCN(C(=O)N[C@H]3CCN(c4ccccc4F)C3)C2)nc1	574621291	ZVVNFQFFHJBJBD-DLBZAZTESA-N	395.438	2.534	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C/CCS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1	17014742	OQPDSAWVGXPWDE-CXUHLZMHSA-N	378.366	2.765	30	40	GFEB	
COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OCCc1ccccc1	4422768	VGVFWDPLIOWRKF-FYJGNVAPSA-N	379.420	2.549	30	40	GFEB	
Cc1cc(C)cc(OCC(=O)NCCCc2nn3c(C)cc(C)nc3c2C#N)c1	32913235	YFSZMGBLYIMFNB-UHFFFAOYSA-N	391.475	2.962	30	40	GFEB	
Cc1cc(N/N=C/c2ccc(O)cc2)nc(NS(=O)(=O)c2ccccc2)n1	4546127	GHIMYBVOYLWWGQ-XDHOZWIPSA-N	383.433	2.737	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2)nc1	6787852	FNOIERVZOQCZJE-UDWIEESQSA-N	392.481	2.575	30	40	GFEB	
O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12)OCO3	8742999	ZBPLXRPEAXUOCK-ODCIPOBUSA-N	399.370	2.522	30	40	GFEB	
CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1	225534266	CGBZNYMYAOKFKU-UHFFFAOYSA-N	389.502	2.734	30	40	GFEB	
N#Cc1ccc(C2(NC(=O)c3ccc(C(=O)N4CCOCC4)cc3)CCC2)cc1	600089218	WBNWLTBWYMMZRK-UHFFFAOYSA-N	389.455	2.840	30	40	GFEB	
COC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(OC)c(OC)c3)c2c1N	19831004	FGDPUAKFJRYCKL-UHFFFAOYSA-N	384.417	2.803	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1OCC#N	4524663	OOPWJADMZXAECC-HIFBNBFRSA-N	386.448	2.658	30	40	GFEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)o2)c1	4838476	RMAXJRQRUJTRPK-MEWYXSECSA-N	390.395	2.874	30	40	GFEB	
CC(=O)c1cc(C#N)c(SCC(=O)NCc2ccc3c(c2)OCO3)nc1C	8718603	POEFBDSJFZCIFF-UHFFFAOYSA-N	383.429	2.602	30	40	GFEB	
COc1ccc(/C=N/c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc1OC	100305791	PJCZDEFJJZZCSZ-LPYMAVHISA-N	395.415	2.644	30	40	GFEB	
COc1ccccc1N1C[C@H](C(=O)OCCOc2ccc(C#N)cc2)CC1=O	32957606	RXLGNTXYPQDKQP-MRXNPFEDSA-N	380.400	2.542	30	40	GFEB	
CC(C)c1cc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)nn1C(C)(C)C	45079581	CUONIVPCXLSKFS-UHFFFAOYSA-N	380.496	2.991	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C	10673225	ODVBYNZCYAVQCO-JLTOFOAXSA-N	382.420	2.850	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CCSc2nncn2C)n(Cc2ccco2)c1C	14120700	QRCSOSXSUZAXOC-UHFFFAOYSA-N	384.465	2.867	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	408535639	OIOQJQUGKSDCPU-QGZVFWFLSA-N	393.399	2.773	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccc(CC#N)cc2)cc1	224594918	KQAUKPPIBMSEBI-UHFFFAOYSA-N	388.445	2.520	30	40	GFEB	
N#C[C@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242592166	OKGXCIGHOWCSKF-KURKYZTESA-N	391.832	2.511	30	40	GFEB	
COc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC(=O)c1cccc(C)c1	20034868	NOCIMZQUVVNXCY-KEBDBYFISA-N	383.429	2.776	30	40	GFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1c(Cl)cccc1Cl)N2	7713270	STPNLEFJWBJGID-WQLSENKSSA-N	380.231	2.913	30	40	GFEB	
COc1ccccc1NC(=O)C[C@H]1S/C(=N\CCc2ccccc2)NC1=O	7883388	CYPZHWFEJSXWQC-QGZVFWFLSA-N	383.473	2.854	30	40	GFEB	
O=C(NCC#Cc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1	22356770	YVEYNYYRSBNYLR-UHFFFAOYSA-N	382.485	2.643	30	40	GFEB	
COc1cc(OC)cc([C@H](NC(=O)c2cccc(C#N)c2)c2nccn2C)c1	24022028	KEGUSSUKVZFMFC-IBGZPJMESA-N	376.416	2.828	30	40	GFEB	
CCOCCN1C(=O)[C@H](Oc2cccc(C#N)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	58085214	QBQCPUPDJFOBIE-RTBURBONSA-N	381.388	2.834	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(C)c2)n(C)c1=O	8656211	WCSDTNCCACZGCQ-UHFFFAOYSA-N	379.464	2.631	30	40	GFEB	
CCOC(=O)c1csc([C@@H](C#N)C(=O)c2ccnc(Br)c2)n1	84800527	JIYHRDUANRPBPK-VIFPVBQESA-N	380.223	2.967	30	40	GFEB	
CC1CCN(C(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)CC1	409343192	DBKANQSDGGPEQN-ATVHPVEESA-N	399.472	2.884	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634100	RZTMECIPIZWSKE-WBWGMUNBSA-N	386.926	2.988	30	40	GFEB	
C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	33705127	KRZMSMMRQLWQFF-XWMBBDDHSA-N	391.927	2.611	30	40	GFEB	
Cc1cccc(NC(=O)CNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1C	12871527	VVNMLHLSIMIOSJ-UHFFFAOYSA-N	391.475	2.541	30	40	GFEB	
Cc1cc(C)n(NC(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)c(=O)c1C#N	2782651	UISXHXVFEUPYFO-UHFFFAOYSA-N	398.373	2.578	30	40	GFEB	
COc1ccc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cn1	101525441	XEUZHTMZCSHUMS-NHDPSOOVSA-N	384.461	2.896	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1cccc(N(C)C)c1	58201387	GKYDKPYBJQPLEM-UHFFFAOYSA-N	376.464	2.533	30	40	GFEB	
C[C@@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	5163867	JWKQYFSIOACVFT-MIKWNVPKSA-N	396.469	2.594	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O	223924013	QGBDXFIVCIHSMH-UHFFFAOYSA-N	388.489	2.585	30	40	GFEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCO)cc1	6379060	HKXNNRAHIYDFSV-LJQANCHMSA-N	380.444	2.713	30	40	GFEB	
COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1	21132758	HHXUTYIJJSHXHE-SNVBAGLBSA-N	376.265	2.556	30	40	GFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	11907236	FTQDIJABYFONSF-AYGAQVIVSA-N	386.926	2.906	30	40	GFEB	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cccc(Cl)c1Cl	939948	BYQZSBMCVLTOBJ-UHFFFAOYSA-N	387.226	2.947	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	1514802	GVXMBONKQZOSPF-UHFFFAOYSA-N	375.475	2.611	30	40	GFEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cc([N+](=O)[O-])ccc2C)C1=O	408527880	AGSFYRNLFNHNMI-ZDUSSCGKSA-N	396.359	2.513	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1/C=N/Cc1ccccn1	408535002	NEKAXVLONGSRKG-KHAGQWAKSA-N	390.321	2.570	30	40	GFEB	
C#CCCC1(CCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)N=N1	1615613229	RYBVVEXCXOWSSN-HNNXBMFYSA-N	395.463	2.564	30	40	GFEB	
C=CCn1c(C)c(C(=O)OC)s/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	16711374	CBICTCGCEAXANH-MRCUWXFGSA-N	398.488	2.861	30	40	GFEB	
CN(C(=O)Nc1ccccc1C(F)(F)F)C1CN(c2nccnc2C#N)C1	1776008563	GLKVXHKCWNESLM-UHFFFAOYSA-N	376.342	2.720	30	40	GFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl	2317243	VVPIRSYNIWIVIT-OAHLLOKOSA-N	377.824	2.821	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1	20028949	MFSLNGSLIJGFAN-BJOOFOGMSA-N	383.444	2.863	30	40	GFEB	
C#CCOc1cc(Br)c(/C=N/NC(=S)NCC)cc1OCC	107601976	MHFYYSHZEYLRAV-VCHYOVAHSA-N	384.299	2.678	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	102929423	DVMLYHAPRGDUKK-LFVOPCPISA-N	380.444	2.679	30	40	GFEB	
CCOC(=O)/C(=N/Nc1ccc2c(c1)OCCO2)C(=O)c1ccc([N+](=O)[O-])cc1	103313668	BNEDCGZXROCMHC-HEHNFIMWSA-N	399.359	2.580	30	40	GFEB	
CCOc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OCC	100237296	LITUUQLAJMCTDO-UGYDXOEGSA-N	380.444	2.871	30	40	GFEB	
Cn1nccc1CN1C(=O)CS/C1=N\c1cnn(Cc2cccc(F)c2)c1	101580862	VBLVQFXXWVRVQV-PYCFMQQDSA-N	384.440	2.567	30	40	GFEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1	4898040	MAZVPMCHVDAIRN-BZUAXINKSA-N	382.464	2.909	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	7427183	PPOKFCPMWKSIOQ-HXUWFJFHSA-N	383.473	2.730	30	40	GFEB	
C#CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(-n2nncc2C(F)(F)F)cc1	72268188	WCIDRVAOZWATPY-HNNXBMFYSA-N	393.369	2.932	30	40	GFEB	
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3nccn3C)CC2)n1	585294876	LEODTVICJSAHTB-UHFFFAOYSA-N	388.479	2.908	30	40	GFEB	
Cn1cc(C(=O)N2CCC(COc3cc(C#N)ccn3)CC2)c(C(F)F)n1	1775995795	JBPMRAUSUQVQRB-UHFFFAOYSA-N	375.379	2.556	30	40	GFEB	
N#CC1(c2ccccc2)CCN(C(=O)c2cccnc2O[C@H]2CCOC2)CC1	244942680	CUSMBAHBDKTGPA-SFHVURJKSA-N	377.444	2.947	30	40	GFEB	
Cc1c(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n(-c2ccccc2)n1C	100482177	SOUJAWPDFKYACI-KEBDBYFISA-N	380.360	2.872	30	40	GFEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@H](C(Cl)(Cl)Cl)O2)cc1	1702168	XKCUPGHJVMRCQF-GXSJLCMTSA-N	375.657	2.812	30	40	GFEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)n1	6607507	XYIHEWMTZLGHOA-INIZCTEOSA-N	397.456	2.607	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccc(OCC(=O)O)cc1	102045210	CHULUIIGWCGOBN-OAHLLOKOSA-N	383.404	2.779	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300829	ZREFLFANULKGAP-WBWGMUNBSA-N	386.926	2.988	30	40	GFEB	
Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)OCC(=O)NC1(C#N)CCCC1	32933284	ALEASSSNVMLNQA-UHFFFAOYSA-N	393.443	2.564	30	40	GFEB	
N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21	1409489	BKPJDYYSPWBLRU-LICLKQGHSA-N	388.358	2.970	30	40	GFEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)cc1OC	18085002	PDMQOJQHAOIIAI-SFHVURJKSA-N	397.383	2.891	30	40	GFEB	biogenic
Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)cc1C	4511477	HNLMVWSCOCMNMZ-RGVLZGJSSA-N	388.449	2.837	30	40	GFEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OC	4694928	NLBQNCTWBFHCOP-PILJQMSFSA-N	389.429	2.695	30	40	GFEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@H]1C=C[C@H]2C12CC2	408723014	KSRSRSRPHHMVCL-ZKRWNBEQSA-N	387.233	2.686	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1	32505473	RAEIRWHVWNWYOK-ZNAZAMHUSA-N	380.535	2.951	30	40	GFEB	
N#Cc1nccnc1N1CCC(CNC(=O)NCc2ccc(Cl)cc2)CC1	206608843	PIANUXBDDJPYBC-UHFFFAOYSA-N	384.871	2.717	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C)C[C@@H]1c1ccccc1	30030358	BTBKBHIEPOGMQX-LJQANCHMSA-N	379.460	2.851	30	40	GFEB	
Cc1cc(N2CCN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)nc(C(C)C)n1	11010072	QHZVJSIMSTVMPZ-QGZVFWFLSA-N	393.491	2.896	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccccc1F	102537275	AZYSCTCGEYKXHP-LFVOPCPISA-N	397.450	2.984	30	40	GFEB	
C=CCNC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1	22231490	MNQKLOBAWLAKHJ-UHFFFAOYSA-N	388.489	2.642	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	409084626	YGZCACWNKRCIHO-XFXZXTDPSA-N	376.390	2.553	30	40	GFEB	
CCOc1cc(/C=N\NC(=S)NC)ccc1Oc1ccc([N+](=O)[O-])cn1	409215377	ZXFLJCHYLQABRA-OCKHKDLRSA-N	375.410	2.609	30	40	GFEB	
COCCN(CCOC)[C@@H]1C2=C(CCCC2)OS(=O)(=O)[C@H]1c1ccccc1	31772342	IXQKYTNSIZXGKS-UXHICEINSA-N	395.521	2.879	30	40	GFEB	
N#CCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(F)cc1	3536413	GZXLJIYXWCZKKD-UHFFFAOYSA-N	393.374	2.771	30	40	GFEB	
C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2cc(C#N)ccn2)CC1	29445221	VSYUYRPTSZHRSU-KTIUQTLCSA-N	393.535	2.549	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301664	NDOKOQZANZYUIA-SYWZAZHRSA-N	380.535	2.638	30	40	GFEB	
COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c(OC)c1OC	3235690	KOOYWAAHVHLULE-UHFFFAOYSA-N	398.415	2.816	30	40	GFEB	
CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1	6083603	BTEZTHMTVARLTH-KRWDZBQOSA-N	391.427	2.655	30	40	GFEB	
COc1cc(OC)c(OC)c([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c1	20637974	UZJZXKBMCLNZKC-CXAGYDPISA-N	378.388	2.743	30	40	GFEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1CCN(C)C	5445230	DWEFKHCXUOCKFT-WOOAAIBNSA-N	380.444	2.679	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	18086729	XVGQQHGKOOXVFC-LJQANCHMSA-N	398.434	2.974	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	32507263	OQRMBXMPDVWHLG-RGEMVIMISA-N	396.534	2.733	30	40	GFEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccc1Br	90610500	NAMZFSGOGJLJMA-UHFFFAOYSA-N	388.217	2.990	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(OC)cc2OC)cc1	5408740	CXTXELSGEOLRRW-SFHVURJKSA-N	383.400	2.921	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(C#N)c2)cc(OC)c1OC	5779679	VQTNBUDRALWMCF-BQYQJAHWSA-N	396.399	2.779	30	40	GFEB	
CN1/C(=C/NNc2nc3ccccc3s2)C(=O)c2sccc2S1(=O)=O	19894241	HOFFXOQPSRWLDO-CSKARUKUSA-N	392.487	2.633	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	32507262	OQRMBXMPDVWHLG-SMXHQDLGSA-N	396.534	2.733	30	40	GFEB	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)NC1(C#N)CCCC1	7907610	SFUUMQMTJBSTGQ-UHFFFAOYSA-N	396.413	2.918	30	40	GFEB	
Cc1ncnc(OCC2CCN(c3nc4c(cc3C#N)COCC4)CC2)c1C	1565522118	ISXIIXKYKTZTEI-UHFFFAOYSA-N	379.464	2.728	30	40	GFEB	
N#C[C@@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218212405	BHNHTDKSYHTJQC-IXDOHACOSA-N	392.274	2.891	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310622	MQXMRIWOXPASKK-DXNFXHBHSA-N	380.535	2.951	30	40	GFEB	
Cc1cc(C)n2nc(CCCNC(=O)c3cc(C)n(C(C)(C)C)n3)c(C#N)c2n1	48264941	SRTMZZDECDJKDV-UHFFFAOYSA-N	393.495	2.840	30	40	GFEB	
Cc1cccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1	4046140	GCJWFWYXVUSHCO-HPTBBYBNSA-N	386.455	2.953	30	40	GFEB	biogenic
CCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2O)cc1	16806552	LONPUTBQEZUBCL-KRWDZBQOSA-N	396.443	2.933	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1cccc(OC)c1	14136348	ADBBFWSUYDLXSP-JOCHJYFZSA-N	391.427	2.799	30	40	GFEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	408742699	XWPWLFQRWIIMNO-FVOVHSBVSA-N	382.401	2.670	30	40	GFEB	
CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	408726333	RZZCUVSDKVOXGU-RCCKNPSSSA-N	381.484	2.917	30	40	GFEB	
N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccc(Br)cc2)CC1	70462107	CNLSRZTUXNLNRY-UHFFFAOYSA-N	385.265	2.865	30	40	GFEB	
N#CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1	224177622	NVKZZQQIFFBBGA-UHFFFAOYSA-N	381.457	2.853	30	40	GFEB	
C=CCNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ncccc1C	7188445	SQTOYFNTDBWYJS-CQSZACIVSA-N	380.473	2.872	30	40	GFEB	
CS(=O)(=O)/N=C(\O)c1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1	64666231	OAGBTEGAGVHVFG-UHFFFAOYSA-N	395.277	2.833	30	40	GFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2	18219363	CFCQDLGQEHBVSM-HNNXBMFYSA-N	399.878	2.938	30	40	GFEB	
CN1/C(=C\C(=O)COC(=O)CNC(=O)c2ccccc2)C(C)(C)c2ccccc21	17860988	UEGHQSWVEUDBAZ-MOSHPQCFSA-N	392.455	2.840	30	40	GFEB	
COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc(OC)c1OC	5248702	PAYNMQUXSPHWEV-KEBDBYFISA-N	378.392	2.978	30	40	GFEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1c(C)n(C)n(-c2ccccc2)c1=O	100399815	HMNXNGWUPDNOGA-PYCFMQQDSA-N	388.431	2.675	30	40	GFEB	
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCN(C)CC1	59489983	KIUJUAMIRNOEJI-UHFFFAOYSA-N	397.501	2.509	30	40	GFEB	
CN1CC[C@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306140449	UTYXBSJYQHVUKG-FQEVSTJZSA-N	390.487	2.706	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccccc1	3485268	LRFMIUASRIHEGV-UHFFFAOYSA-N	397.460	2.842	30	40	GFEB	
C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)[C@@H](C(=O)OCC)CC2	4665075	VLMRMJPCLNJAMM-JTQLQIEISA-N	382.507	2.990	30	40	GFEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2	6649928	IGSMENUYLMLNAD-KRWDZBQOSA-N	395.459	2.910	30	40	GFEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2cccc(C(=O)OC)c2)cc1	24356037	ZGWHBUOTBMVTST-UHFFFAOYSA-N	375.446	2.859	30	40	GFEB	
CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@@H]1c1ccccc1	4959150	PYDSFRJJMPLHOA-LJQANCHMSA-N	377.400	2.808	30	40	GFEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC	409404719	LVMWDLDDACIKGM-STEAMIEHSA-N	380.444	2.963	30	40	GFEB	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	4213353	GAKMQHDJQHZUTJ-ULHLPKEOSA-N	376.468	2.637	30	40	GFEB	biogenic,world
C=CCNc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1C(=O)O	217618468	ULAXUULTEAZAPY-UHFFFAOYSA-N	390.461	2.512	30	40	GFEB	
COC(=O)c1cc(/N=C2/C(=O)N3CCCc4cccc2c43)cc(C(=O)OC)c1	2241789	QAMFEXZPUPIDPX-OQKWZONESA-N	378.384	2.673	30	40	GFEB	
Cc1csc(C2=C(N)N(c3cccc(I)c3)CC2=O)n1	13722836	DCUMNIAVHXFCNH-UHFFFAOYSA-N	397.241	2.773	30	40	GFEB	
CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)NCc2cccs2)n1	24766741	UCEZJUTXYJYQRL-LLVKDONJSA-N	375.475	2.988	30	40	GFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	17299895	JJGUQYFGBGOVLA-GZTJUZNOSA-N	380.375	2.939	30	40	GFEB	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409149388	DSZCLZWBSWZWQO-UDIJSBLGSA-N	399.244	2.602	30	40	GFEB	
O=S(=O)(c1ccc(N/N=C/c2c(F)cccc2F)nc1)N1CCCCC1	6787879	IWELNSZMXNJJFV-CIAFOILYSA-N	380.420	2.980	30	40	GFEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc12	19961512	WNEHHMOJUQDMSC-DLBZAZTESA-N	385.427	2.747	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639522	CNFNNSLSVPLADE-VTMPUIQDSA-N	386.926	2.988	30	40	GFEB	
COc1cc(Cl)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OC	408588342	JAUIFFNXRYQKRZ-DFCJJYPASA-N	386.835	2.744	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1	222322059	WENBHONYSBZUPR-OTKYVEGGSA-N	387.233	2.542	30	40	GFEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)c1	13681412	ITAGZZLCSQNIBE-UHFFFAOYSA-N	390.461	2.811	30	40	GFEB	
C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	4537428	YSNYLTNXYMMSLD-WFKIQOLASA-N	385.898	2.549	30	40	GFEB	
N#Cc1ccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Cl	58123777	RWLUBBDOBCHHLQ-UHFFFAOYSA-N	399.838	2.881	30	40	GFEB	
C=C(C)Cn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	4815361	CWFRFUHOCPXIMF-YFHATWHHSA-N	392.463	2.511	30	40	GFEB	
CC(C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5205824	HNRBRXBFSHYDQB-LHANULRTSA-N	378.519	2.821	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1	20150161	CTXDZMPUINOWHS-IBGZPJMESA-N	391.427	2.968	30	40	GFEB	
COc1ccc([C@H]2CC(=O)C[C@H](c3ccc(OC)cc3)C2(C#N)C(N)=O)cc1	51330062	RNAQCOXYNAYLAN-WOJBJXKFSA-N	378.428	2.929	30	40	GFEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	5371007	XBUMADJLNWXYJM-FFCCVRBZSA-N	396.534	2.651	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cccc(C)c3)C(O)=N2)cc1	22607451	DIIQDPJWJTWGNK-INIZCTEOSA-N	378.436	2.563	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C	36638668	AFZSSDSLKRUFJG-NQFXELKYSA-N	380.535	2.951	30	40	GFEB	
N#Cc1ccc(C2(NS(=O)(=O)c3ccc4c(c3)CCCO4)CCOCC2)cc1	528557109	YVGCQMOQEAGNTA-UHFFFAOYSA-N	398.484	2.867	30	40	GFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccccc1F	5158421	RTPIXQQZFVDQRO-XDHOZWIPSA-N	392.412	2.964	30	40	GFEB	
Cc1cc(C)n(-c2cc(OCC3CCN(c4cc(C#N)ccn4)CC3)ncn2)n1	1775971092	VYEGJVYKLBWLTP-UHFFFAOYSA-N	389.463	2.841	30	40	GFEB	
CC(=O)Nc1cc(C)nn1-c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1	32833562	RKCWSVTWCQECER-UHFFFAOYSA-N	395.444	2.812	30	40	GFEB	
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(Cl)c1O	100301321	KNXNPAMPTIIXOG-HVGSKEGLSA-N	386.835	2.831	30	40	GFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1OC	408915795	YTZVLGMVHHCLND-MHWRWJLKSA-N	394.358	2.513	30	40	GFEB	
CCOc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405972	JBVKFKIJIKGREH-KUDNYVPYSA-N	389.249	2.989	30	40	GFEB	
C#CCN(Cc1ccc(F)cc1)C(=O)c1cc(S(=O)(=O)NCC)ccc1C	60167113	VGSAKHVLQOZCRO-UHFFFAOYSA-N	388.464	2.708	30	40	GFEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C#N)cc2)C[C@H](C)O1	4176904	UXZVYXWVGNZZJW-GJZGRUSLSA-N	399.472	2.608	30	40	GFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)C1CCCCC1	15894442	UBPZZMZOYKGYFP-IEAPLQLESA-N	378.519	2.868	30	40	GFEB	
C=CCOc1ccc(/C=C/C(=O)N(C)CC(=O)NCc2ccco2)cc1OC	7981055	REILLLDWYKMKNP-CSKARUKUSA-N	384.432	2.641	30	40	GFEB	
C=CCN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1C(F)(F)F	22739170	AYJBIUMJBBCYCO-GFCCVEGCSA-N	378.416	2.797	30	40	GFEB	
CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1nc2ccccc2c(=O)[nH]1	25499510	BAKWOAQQNREYBN-UHFFFAOYSA-N	395.850	2.909	30	40	GFEB	
C[C@@H](OC(=O)c1cncc(Br)c1)C(=O)NC1(C#N)CCCCC1	6916939	ZHLUCNBITLSEHX-LLVKDONJSA-N	380.242	2.732	30	40	GFEB	
COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3F)CC2)cc1OC	25338527	VOSAUKFCIUXBJV-UHFFFAOYSA-N	383.423	2.673	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@@H]3COCCN3c3ccc(C#N)nn3)c2C)c1	95999481	DUMVDOKCIZZOFB-IBGZPJMESA-N	390.447	2.737	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NC[C@@](O)(c2ccsc2)c2cccs2)cc1	238918350	SSZBCTMDNXQTPN-QGZVFWFLSA-N	390.511	2.896	30	40	GFEB	
COc1ccc(Cn2c(=O)c3cccnc3n(Cc3ccc(C#N)cc3)c2=O)cc1	5055084	QCPXHTZTRBVUTI-UHFFFAOYSA-N	398.422	2.535	30	40	GFEB	
Cc1nn(CC(=O)Nc2ccc(Br)cc2Cl)c(=O)c(C#N)c1C	12817405	XZVJLAHAGGZWQE-UHFFFAOYSA-N	395.644	2.786	30	40	GFEB	
COc1cc(C#N)ccc1OCC(=O)N(C)CC(=O)Nc1ccccc1Cl	4956983	QFRUNRYNQZSCIQ-UHFFFAOYSA-N	387.823	2.696	30	40	GFEB	
Cc1cc(S(=O)(=O)Nc2cc(C#N)c(Br)cn2)cnc1Cl	95466343	PESVJKTUMRUEFK-UHFFFAOYSA-N	387.646	2.873	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	36638528	VNNUSQVNKMRRBE-MHZLGRPESA-N	386.926	2.988	30	40	GFEB	
Cn1c(/C(C#N)=N/OC(=O)[C@@]23C[C@H]4CC[C@]2(C)[C@@]4(C)CO3)nc2ccccc21	33957232	OHTFNLHLKXLZQG-ZWFQAXOISA-N	378.432	2.939	30	40	GFEB	
COC1(c2nc(-c3cnccn3)no2)CCN(Cc2ccc(C#N)cc2C)CC1	583615174	OMFFRNILNATXPA-UHFFFAOYSA-N	390.447	2.844	30	40	GFEB	
O=C(Oc1ccc(/C=N/n2cnnc2)c(OC(=O)c2ccco2)c1)c1ccco1	1085970	RDRFBKKVVQJNKU-LSHDLFTRSA-N	392.327	2.785	30	40	GFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc1	102865291	JPDKIXVRMPSIBZ-LFVOPCPISA-N	398.459	2.970	30	40	GFEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2C)S(C)(=O)=O)s1	23117488	NUGLZNVLCPUEMW-UHFFFAOYSA-N	398.535	2.529	30	40	GFEB	
COc1ccc(-c2n[nH]c(/N=C(\O)CNC(=O)c3ccccc3)n2)cc1OC	12782304	IYSOXXVFYMKEBI-UHFFFAOYSA-N	381.392	2.507	30	40	GFEB	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)/C=C1\NCCc2cc3c(cc21)OCO3	4090948	ANIFUBFDNVFJEE-VWOYCULZSA-N	392.455	2.926	30	40	GFEB	biogenic
Cc1ccc(OS(C)(=O)=O)c([C@H](CCOS(C)(=O)=O)c2ccccc2)c1	504672478	PLWNVVFBYMNKJD-MRXNPFEDSA-N	398.502	2.832	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c1	13119703	MVTAZMNTZBPQLJ-GOSISDBHSA-N	382.416	2.705	30	40	GFEB	
N#Cc1c(COC(=O)CCNC(=O)c2ccc(F)cc2F)cn2ccccc12	32898888	LVEYNVSRRPEATR-UHFFFAOYSA-N	383.354	2.952	30	40	GFEB	
CCCCCCCCN1CCOCCOCCOCCOCCOCC1	100933161	JDZCUDHBUHACJW-UHFFFAOYSA-N	375.550	2.746	30	40	GFEB	
O=C(CCc1cccs1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35362805	WJWHMBPLUNRFKV-UHFFFAOYSA-N	377.491	2.790	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccccc3[N+](=O)[O-])S2)cc1	13370958	HCMVSERXNMHDEM-XNHPLOEXSA-N	397.460	2.825	30	40	GFEB	
CCCc1cc(=O)[nH]c(N/N=C/c2cc(Br)c(O)c(OC)c2)n1	3946824	WZKRIOPVTHOROM-CAOOACKPSA-N	381.230	2.645	30	40	GFEB	
COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1O	7700910	SVBWMSUYDMDCQJ-KRXBUXKQSA-N	397.427	2.535	30	40	GFEB	
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1cc(F)ccc1C#N	95413124	GURGFURSLZYJII-UHFFFAOYSA-N	396.422	2.973	30	40	GFEB	
COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cccc(C#N)c2)CC1	32882051	QJDSSHKOZLBYMB-LJQANCHMSA-N	397.862	2.884	30	40	GFEB	
N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c1	15674968	SNGHDZXWQKNJHT-SJORKVTESA-N	390.399	2.645	30	40	GFEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	13000441	FGNFCBFKQDMECZ-KRWDZBQOSA-N	382.372	2.556	30	40	GFEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1CC(C)C	3516623	LLSPQJMALQWKAS-UHFFFAOYSA-N	391.472	2.844	30	40	GFEB	
CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(CC(C)C)c(C#N)c(=O)n12	1016939	SZZYPZMBQUIXRA-UHFFFAOYSA-N	399.838	2.780	30	40	GFEB	
N#C[C@@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)NC12CCCCCC2	20466929	MDBNWYKOLRZENB-LJQANCHMSA-N	379.508	2.523	30	40	GFEB	
Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3ccc(F)cc3)nc2n1	3457670	YNXFGEZTOYJHEZ-UHFFFAOYSA-N	384.440	2.919	30	40	GFEB	
COc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c1	4673487	VNRJNQGXQOCWIO-HNNXBMFYSA-N	399.428	2.641	30	40	GFEB	
COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1	6638716	GTLGNMUAEHLDFZ-UHFFFAOYSA-N	386.839	2.729	30	40	GFEB	
Cc1nn(-c2ccccc2)c(C)c1/C=N/Nc1ncc(F)c(N2CCOCC2)n1	408995231	BACQXPQKCQIKDN-FSJBWODESA-N	395.442	2.701	30	40	GFEB	
C=CCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	113937981	UREDSFFTWZYEIE-UHFFFAOYSA-N	394.880	2.846	30	40	GFEB	
C/C(CN1C(=O)c2ccccc2C1=O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	33921005	RUIOUWKJAZTWFC-ZDLGFXPLSA-N	383.320	2.587	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OC)cc1OC	49551848	UFIGMGFZUIKSBC-SFHVURJKSA-N	383.404	2.709	30	40	GFEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C=O)cc1	225638527	AICLLSNWTNQVTL-SQNIBIBYSA-N	375.833	2.997	30	40	GFEB	
N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCN(c2ccccc2F)CC1	256045759	AWRLRZQPLKQIRF-UHFFFAOYSA-N	393.382	2.513	30	40	GFEB	
C=CCn1cc(CN2CCC[C@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c(C)n1	19552298	DTTXLLXGPLSFKE-SFHVURJKSA-N	396.539	2.831	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1	19831219	ZKHHTZOWEPAJDF-OAHLLOKOSA-N	381.270	2.685	30	40	GFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)s1	6812780	IACXLMOTKPXZJJ-INIZCTEOSA-N	385.489	2.900	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(C)cc3[N+](=O)[O-])C(=O)NC2=S)cc1	100200079	JHWCAJAXNVXCIF-ANKPHQHTSA-N	396.428	2.978	30	40	GFEB	
CC12CN3CC(C)(CN(C1)C3c1ccco1)C2/N=C1/C(=O)Nc2ccccc21	32070790	NUBKGTBVYSOKGO-UHFFFAOYSA-N	376.460	2.746	30	40	GFEB	
C=CCn1c(SCCOc2ccccc2F)nnc1[C@@H]1CCS(=O)(=O)C1	21999272	GTEFDFFIOQNVCK-CYBMUJFWSA-N	397.497	2.676	30	40	GFEB	
Cc1cc(C)n(CC(=O)N2CCc3cc(Br)ccc32)c(=O)c1C#N	8391237	HPVITCDALLXTQZ-UHFFFAOYSA-N	386.249	2.689	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1	409408389	QGWVMPNQBRCDIM-DSIZOQBWSA-N	377.356	2.996	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	137309920	YFNWRSODCRKGAI-QGZVFWFLSA-N	377.444	2.590	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1C	226060254	YUVOGPQKKPNEAD-UHFFFAOYSA-N	387.461	2.525	30	40	GFEB	
CC(C)N(CC#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(C)C	77197634	AWEHANDDCMUFQD-UHFFFAOYSA-N	392.443	2.986	30	40	GFEB	
Cc1nc(CO[C@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)cs1	575405109	SCIDNDRXALGVLP-SFHVURJKSA-N	383.473	2.914	30	40	GFEB	
CN(C)[C@@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccs1	23106606	MHCXTKDDXNAFLF-AWEZNQCLSA-N	376.869	2.631	30	40	GFEB	
C=CCN1C[C@H](C(=O)NCCCN(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	35643766	JJTHJEHDIBAMMM-YFVAEKQCSA-N	380.536	2.752	30	40	GFEB	in-vitro
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102555426	OXKTXUIJNROBES-WOOAAIBNSA-N	399.443	2.834	30	40	GFEB	
C#CN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O	111504784	WYCCNFWTIHDKQY-KPKJPENVSA-N	381.793	2.527	30	40	GFEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1cccc(C#N)c1	5813023	YAZJZPZVEFSHCF-CYBMUJFWSA-N	376.372	2.594	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1/C=N\Cc1ccco1	408529262	CNYXUXUFZDZTSS-OGTYSZTOSA-N	379.294	2.768	30	40	GFEB	
CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1C	5326403	XXFYQHOKVMRAFA-CYBMUJFWSA-N	383.404	2.864	30	40	GFEB	
Cc1cc(N2CCN(C(=O)COc3ccc(C#N)cc3)CC2)nc(C(C)C)n1	12753553	RUSQUADWDXLSPQ-UHFFFAOYSA-N	379.464	2.508	30	40	GFEB	
CC(=O)O/N=C(\C(=O)Sc1nc2ccccc2s1)c1csc(N)n1	21992463	YFYDYMYITUSDEE-WQRHYEAKSA-N	378.460	2.921	30	40	GFEB	in-vitro
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O	4249292	MJLGJTJBDVSTBH-CYBMUJFWSA-N	399.882	2.914	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)c1	5409141	OJRHFMQCRIWYRG-GHNGSUTGSA-N	384.432	2.580	30	40	GFEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nncs3)nc21	4676414	MIWLHXGVTAFBSC-UHFFFAOYSA-N	383.462	2.748	30	40	GFEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)NC2(CCCC2)C1=O	8981939	DPAHLVPKWLMFDF-UHFFFAOYSA-N	381.885	2.781	30	40	GFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1O	409067658	QMSVLFJQDVPLSV-MHWRWJLKSA-N	394.383	2.501	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639179	PTSCXJPCJBSKHS-WBWGMUNBSA-N	390.889	2.737	30	40	GFEB	
COc1cc(NC(=O)CO/N=C(\C)Cn2nc(C)cc2C)cc(OC)c1OC	40149482	DWMAXBMFWJRGJU-LPYMAVHISA-N	390.440	2.557	30	40	GFEB	
COCCc1noc(CC2CCN(c3nc4ncccc4cc3C#N)CC2)n1	585123328	RMHALHLQDXXDKC-UHFFFAOYSA-N	378.436	2.532	30	40	GFEB	
C[C@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)NCCC#N)c1	12797389	WXLNQGRWNLGTBV-MRXNPFEDSA-N	385.489	2.630	30	40	GFEB	
Cc1nc2ccc(N3CCN(c4nc5c(cc4C#N)CCCC5)CC3)nn2c1C	2087044530	CVZBAOAMZOVYCM-UHFFFAOYSA-N	387.491	2.818	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2)n(C)c1=O	4249462	AEYPVWTXSCBMSR-CYBMUJFWSA-N	399.882	2.914	30	40	GFEB	
O=C1C(Br)=C[C@H]2[C@H]1[C@H]1[C@@H]3CC[C@H]3[C@@]2(Br)C12OCCO2	103935945	IFVOJYBMKKNHBS-RXVKLQTHSA-N	390.071	2.627	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1	101306380	VZXMYVNJCIGTER-NNGLLJABSA-N	386.498	2.597	30	40	GFEB	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)[C@]42C=C[C@@]1(OC)[C@H](/C(C)=N/O)C2	100755619	CQOIYSJAHABQEV-GFLBNKNYSA-N	396.487	2.766	30	40	GFEB	biogenic
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)cc1	4507012	LIVPKCAMUNCICG-YBFXNURJSA-N	386.389	2.948	30	40	GFEB	
O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35336558	FNVWNVGXEGGXJE-ZNMIVQPWSA-N	375.494	2.922	30	40	GFEB	
COc1cccc(/N=C(\O)COc2coc(CN3CCSCC3)cc2=O)c1	40266590	GIASLXQJDJLFTK-UHFFFAOYSA-N	390.461	2.864	30	40	GFEB	
Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@H](c1ccc(C#N)cc1)CC(O)=N2	40268473	XFJPJXOFOVJHKA-HNNXBMFYSA-N	384.403	2.922	30	40	GFEB	
CCOC(=O)/C(=N\Nc1ccc2c(c1)OCCO2)C(=O)c1ccc([N+](=O)[O-])cc1	12625356	BNEDCGZXROCMHC-FXBPSFAMSA-N	399.359	2.580	30	40	GFEB	
COCCCn1c(C)cc(C(=O)COC(=O)COc2ccc(C#N)cc2)c1C	23078402	YYPCPKYZYAJRFA-UHFFFAOYSA-N	384.432	2.818	30	40	GFEB	
CSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(C)cc3c(=O)[nH]2)n1	3186487	IRKZQWJQQCWADF-SNVBAGLBSA-N	385.836	2.887	30	40	GFEB	
C#CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409403833	JDYOLHPTXHPOQZ-MGBSGCIJSA-N	399.244	2.602	30	40	GFEB	
CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1sc2c(c1C#N)CCC2	3541822	SBBXRVMVWQCUKY-UHFFFAOYSA-N	386.452	2.757	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1	5445219	GHKMZIAQPKHCCK-NHFXJNLRSA-N	393.487	2.736	30	40	GFEB	
Cc1cccc(N2CCN(C(=O)CSc3[nH]c(=O)cc(C)c3C#N)CC2)c1C	9593162	ZAGNTBYQOYGHFF-UHFFFAOYSA-N	396.516	2.613	30	40	GFEB	
N#CCn1cc(NC(=O)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)cn1	95461242	WTEAHZYXIPMHEE-UHFFFAOYSA-N	396.794	2.825	30	40	GFEB	
C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCN(C)CC1	20677254	DGBDKYDVFAHUIX-UHFFFAOYSA-N	384.476	2.763	30	40	GFEB	
CCc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	3209568	QHWXAEJTCMLVKC-KRWDZBQOSA-N	399.450	2.811	30	40	GFEB	
C[C@@H](Oc1ccccc1C#N)/C(O)=N/S(=O)(=O)Cc1ccc(Cl)nc1	58151513	WHUXVARVUMYKFQ-LLVKDONJSA-N	379.825	2.860	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)c1	19973887	LXXRLNGHZPAFGM-GOSISDBHSA-N	384.432	2.818	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634136	VNNUSQVNKMRRBE-LIPKEOFVSA-N	386.926	2.988	30	40	GFEB	
CN(C/C(O)=N/[C@]1(C)CCS(=O)(=O)C1)Cc1ccc(Cl)cc1Cl	82094307	FEPVYTXIDSKMKJ-OAHLLOKOSA-N	379.309	2.959	30	40	GFEB	
COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)S2)cc1	23382672	GMSZOEUQCUXSFS-GZTJUZNOSA-N	394.456	2.777	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C#N)c(Cl)c1	48356331	GPMVGPURIYVIQF-UHFFFAOYSA-N	375.837	2.928	30	40	GFEB	
Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1	4291647	QGQVXTHUSIWOIQ-MRXNPFEDSA-N	379.460	2.593	30	40	GFEB	
O=C(/C=C/c1cccc(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	6471457	OYOVDKVRDBBMQQ-RUDMXATFSA-N	375.421	2.743	30	40	GFEB	
CCN1C(=O)[C@H](CC(=O)NC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	4699867	DYNASWLPERPIEJ-JPCVJQKGSA-N	376.265	2.787	30	40	GFEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	5516389	MEMMTECSBGDFID-OEEGZLJJSA-N	379.290	2.615	30	40	GFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1	6812710	WRVIXYDEMFRWEU-WOOAAIBNSA-N	396.443	2.828	30	40	GFEB	
COc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1OCC(=O)OC(C)C	408600800	GGLXXJVMJZMYJD-FOKLQQMPSA-N	395.415	2.618	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNC(=O)c2cc3ccccc3oc2=O)CC1	70929263	ZXGRSYNCFAGCSC-UHFFFAOYSA-N	388.427	2.706	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5246623	KLPAJKPOSGGVFC-VXAPJYQHSA-N	398.525	2.859	30	40	GFEB	
N#Cc1cc2c(nc1N1CCC(Cn3nc4c(cc3=O)CCC4)CC1)CCCC2	585501944	FMFMCCPQTYFODA-UHFFFAOYSA-N	389.503	2.794	30	40	GFEB	
COc1ccc([C@@H]2CC([C@@H]3C(=O)C=C(C)O[C@@H]3O)=NCCS2)c(OC)c1	83433930	AXHSBBOPXTTZRS-OTWHNJEPSA-N	377.462	2.761	30	40	GFEB	
C/C(=N\CCN1CCOCC1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O	100643591	JBZOWEXBOTXVKS-JJIBRWJFSA-N	391.471	2.838	30	40	GFEB	
CCOCCN1C(=O)[C@@H](Oc2cccc(C#N)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	58085207	QBQCPUPDJFOBIE-MOPGFXCFSA-N	381.388	2.834	30	40	GFEB	
N#CC1(NC(=O)CN[C@@H](C(=O)Nc2ccccc2)c2ccccc2)CCCC1	58264479	UGMKARNDELMXBZ-HXUWFJFHSA-N	376.460	2.909	30	40	GFEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	5307393	SYSXBCANWANNKZ-LHANULRTSA-N	395.550	2.544	30	40	GFEB	
C=CCO[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21	258838112	VKRSIZPULIAVBQ-LDENHOCBSA-N	398.455	2.974	30	40	GFEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)COc3cccnc3)CCCCC2)cn1	12219586	SMZPZQDDDNSCOW-UHFFFAOYSA-N	392.459	2.685	30	40	GFEB	
COc1ccc2c(=O)n(CC3CCN(c4nc(C)ccc4C#N)CC3)cnc2c1	2069628658	KVXZCGLAZOIOMO-UHFFFAOYSA-N	389.459	2.897	30	40	GFEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(F)ccc21	100874422	YWQCDXREOPOCEO-XDOYNYLZSA-N	395.415	2.751	30	40	GFEB	
C=CCn1c(=O)c2c3c(sc2n2cnnc12)CN(Cc1ccccc1)CC3	20389785	VPPQRUUNVNTWLY-UHFFFAOYSA-N	377.473	2.850	30	40	GFEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccccc1OC	6077291	YLIQETFGXLSUOD-AWEZNQCLSA-N	388.493	2.527	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(C(C)C)cc1	10339263	APKFTAYNNOKNDN-SFHVURJKSA-N	394.471	2.773	30	40	GFEB	
CC[S@@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1sccc1C#N	21621945	HCKLVUMSLWKETN-NDHGSNPTSA-N	376.459	2.931	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OC)c(Cl)c2)c1=O	51316042	HZQCGAKZKDQCMT-UHFFFAOYSA-N	399.834	2.650	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n([C@H](C)c4ccccc4)c(C)cn23)n(C)c1=O	10103814	RFVQSTLNUWENCY-OAHLLOKOSA-N	377.448	2.643	30	40	GFEB	
N#Cc1ncn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)n1	14144212	KRUZWVHJYYERID-UHFFFAOYSA-N	378.358	2.798	30	40	GFEB	
Cc1ccc(CN(C)C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)c1	7823326	NSQRGFIMWLNADR-UHFFFAOYSA-N	393.443	2.971	30	40	GFEB	
CS(=O)(=O)N[C@H](CC(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1	225948585	XORKPWJNNPZHPE-MRXNPFEDSA-N	377.853	2.831	30	40	GFEB	
N#CCOC(=O)c1cc(-c2ccc(/C=C3\NC(=S)NC3=O)o2)ccc1Cl	5891125	KGVNDNCHJGSNDY-JYRVWZFOSA-N	387.804	2.626	30	40	GFEB	
CCc1c(C(=O)N(C)Cc2cc(C#N)ccc2F)cnn1-c1ccc(OC)nn1	28034118	QSYNMKROQCSJDP-UHFFFAOYSA-N	394.410	2.516	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2ncccc2c1=O	31615218	NTEXLTBPDCXPKL-UHFFFAOYSA-N	388.399	2.987	30	40	GFEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cccnc1N1CCOCC1	32908472	ZWVNWPQXGRNSDO-UHFFFAOYSA-N	384.439	2.965	30	40	GFEB	
CCCn1/c(=N/C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)[nH]c2ccccc21	10652778	NIPISUHKQAUNJG-UHFFFAOYSA-N	377.448	2.616	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nc(-c3ccccc3)n[nH]2)cc1	89851316	YTRWAIOQUWVTGS-QGZVFWFLSA-N	379.445	2.869	30	40	GFEB	
Cc1cccc(C)c1/N=C1/N=C(SCC(=O)O)N(CC(N)=O)C12CCCC2	4550644	ZGYGBCVOWCJASE-HEHNFIMWSA-N	388.493	2.621	30	40	GFEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)C(=O)N1CC	408928840	FESOXKVHYLPHCQ-YYWHJSAJSA-N	378.450	2.559	30	40	GFEB	
N#Cc1ccccc1N1CCCN(C(=O)c2ccc(N3CCOC3=O)cc2)CC1	47139349	PZTZFPOUXMUABW-UHFFFAOYSA-N	390.443	2.867	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OCC	100237302	LITUUQLAJMCTDO-XVVJXUEJSA-N	380.444	2.871	30	40	GFEB	
C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCc2c(sc(N)c2C#N)C1	89913606	UZRBNOAYFFXPMO-NSHDSACASA-N	392.492	2.832	30	40	GFEB	
O=C(C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1ccc2ccccc2c1	8520892	IXFWDJYSBHUGGH-IRXDYDNUSA-N	383.473	2.935	30	40	GFEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)cc1	4616295	HQDPMLQOOAYNFL-RHLNUJDMSA-N	396.472	2.954	30	40	GFEB	
Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c1	4680714	BPKINFNXKMGPIZ-HNNXBMFYSA-N	383.429	2.941	30	40	GFEB	
CC1CCC2(CC1)NC(N1CCN(c3ccc(F)cc3)CC1)=NC(=O)[C@@H]2C#N	20636692	CBCOGKLOOJHDAP-GFBDMGBSSA-N	383.471	2.522	30	40	GFEB	
N#Cc1ccc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1Cl	16045118	HFOMATMIIQRCJV-UHFFFAOYSA-N	381.775	2.849	30	40	GFEB	
C=CCN1C(=O)CCC[C@@]12CCCN(S(=O)(=O)Cc1ccc(C)cc1)C2	96229977	JCCUHCKUKLSGRH-FQEVSTJZSA-N	376.522	2.858	30	40	GFEB	
CCn1c(=O)c2ccccc2n2c(COc3ccc(C#N)cc3OC)nnc12	40023417	XBOXUUJUXFROIM-UHFFFAOYSA-N	375.388	2.523	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCSCc1ccsc1	23198351	CUVNDHOYVFARTN-UHFFFAOYSA-N	375.519	2.907	30	40	GFEB	
CCCN(CC(=O)Nc1sccc1C#N)Cc1nc2ccsc2c(=O)[nH]1	57563031	ASEOQLRODGFLOU-UHFFFAOYSA-N	387.490	2.768	30	40	GFEB	
N#Cc1cccc(NC(=O)CN2CCC(C(=O)NCc3ccccc3)CC2)c1	12770871	XRYQIYUMUGMIIR-UHFFFAOYSA-N	376.460	2.525	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccccc1F	6160684	VBZKQQBBKOHNLM-GHNGSUTGSA-N	383.423	2.594	30	40	GFEB	
C[C@@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	69282505	IJPNKKDZSCZQBA-RKDXNWHRSA-N	398.300	2.740	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc1C	9691144	GYEYFTAZJKSSSD-ORAYPTAESA-N	388.493	2.973	30	40	GFEB	
O/N=C1/C[C@@H](Sc2nc3c(c(C(F)(F)F)n2)CCCC3)[C@@H]2CO[C@H]1O2	35823989	RBQFZASCJDVAKQ-IPECGYBMSA-N	375.372	2.810	30	40	GFEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1	14607162	OJTRFEKMEFKVAM-UHFFFAOYSA-N	397.782	2.965	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1ccncc1	7171868	HGSCANLDPMTARZ-UHFFFAOYSA-N	394.460	2.967	30	40	GFEB	
C=CCNc1nc(Nc2ccc(I)cc2)nc(OC)n1	2924915	OSVWNWWJMIFPAZ-UHFFFAOYSA-N	383.193	2.826	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)s1	25055418	YUQJMDQNCAGHFT-HNNXBMFYSA-N	389.502	2.968	30	40	GFEB	
N#Cc1c(NC(=O)CN2CCN(c3ccccc3O)CC2)sc2c1CCCC2	36308271	GONMIUQFMYFFQD-UHFFFAOYSA-N	396.516	2.965	30	40	GFEB	
CCOc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(N)=O	409208277	BUGDVDCYMXPNBP-NKVSQWTQSA-N	391.811	2.747	30	40	GFEB	
C[C@@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N	5908680	WQLOCZPJNFDRKO-CYBMUJFWSA-N	399.834	2.902	30	40	GFEB	
C=C(C)CN1CCN(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	19891800	XGLCTIBCAKEPDC-LJQANCHMSA-N	391.515	2.991	30	40	GFEB	
Cc1cncc(OCC[C@@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)n1	575406651	ZNIZSXOXNSRWLX-QGZVFWFLSA-N	392.459	2.747	30	40	GFEB	
C=CCOc1ccc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)cc1	12436768	UFFNDSPGMSPNOT-SDXDJHTJSA-N	382.489	2.753	30	40	GFEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	16741114	DNJIMNZSQYXKMB-IAOFPLEJSA-N	386.926	2.737	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])cc1	17149115	XYJIONFXQWFHCU-PNFICVBFSA-N	388.405	2.531	30	40	GFEB	
Cc1nc(C2CCOCC2)cc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1	1888875610	RIWGQMIILSSFGH-UHFFFAOYSA-N	377.492	2.873	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(-c2cccs2)o1	1775966489	HKQHBHVYWOWPMC-AWEZNQCLSA-N	381.413	2.668	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1	102931342	NWANGTSSIXXQFT-LFVOPCPISA-N	397.427	2.772	30	40	GFEB	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N1CCN(Cc2ccccc2Cl)CC1	89813931	YPLBPQKKOCOYCV-UHFFFAOYSA-N	399.838	2.722	30	40	GFEB	
COc1ccccc1C/N=C/[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408537728	WUPRUTZTJLDXRB-UGVMZYNRSA-N	385.807	2.819	30	40	GFEB	
Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1	8636086	RSTOXBNIFXQTCH-HUUCEWRRSA-N	376.507	2.866	30	40	GFEB	biogenic,in-vitro
COc1ccc(-c2nnc(CN(C)S(=O)(=O)Cc3ccccc3C#N)o2)cc1	32903145	SJIBYBOLRLXYIV-UHFFFAOYSA-N	398.444	2.579	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314499	ZEOBFFXQIMWBPS-KBUSKATCSA-N	379.290	2.615	30	40	GFEB	
N#C[C@H]1C(=O)N=C(N2CCN(Cc3ccccc3)CC2)NC12CCCCCC2	20466932	MDBNWYKOLRZENB-IBGZPJMESA-N	379.508	2.523	30	40	GFEB	
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1cccc(C#N)c1	3436086	ZRKRNEVERWUERG-UHFFFAOYSA-N	386.839	2.729	30	40	GFEB	
CN1/C(=C\C(=O)CSc2nnc(C(F)(F)F)n2N)C(C)(C)c2ccccc21	32910286	BDWAFBVYERNVHB-JYRVWZFOSA-N	397.426	2.983	30	40	GFEB	
COc1ccc(NC(=O)NCC#CCN2CCc3ccccc3C2)cc1OC	77197657	RJMPDOWOZFCTAM-UHFFFAOYSA-N	379.460	2.887	30	40	GFEB	
Cc1cccc(CO[C@@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)n1	575406101	VQOWKFSJAGJBSQ-HXUWFJFHSA-N	377.444	2.852	30	40	GFEB	
O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(CCO)/C(=N/c2ccccc2)S1	5197180	PYSAZVNAUAINMS-VFOOBRQFSA-N	387.436	2.778	30	40	GFEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\C3CCCCC3)NC2=O)cc1OC	3393015	NNYJEXNYIFHBBA-MRXNPFEDSA-N	391.493	2.953	30	40	GFEB	
N#C/C(=N\Nc1snc2ccc(S(=O)(=O)O)cc12)C(=O)c1ccccc1	16451219	PJFLHVUIXYDQQH-NBVRZTHBSA-N	386.414	2.717	30	40	GFEB	
Cc1nc2c(c(N3C[C@H]4CN(c5ncc(C#N)cc5Cl)C[C@H]4C3)n1)CCC2	1888869690	OVBODILIAQFBDB-GASCZTMLSA-N	380.883	2.766	30	40	GFEB	
O=S1(=O)CCN2C=CC=C(/C(O)=N/c3nnc(C4CCCCC4)s3)C2=N1	40012265	OZHSAJMHOQUOTR-UHFFFAOYSA-N	393.494	2.671	30	40	GFEB	
C#CCN(Cc1nnc2n(C)c(=O)c3sccc3n12)[C@@H]1CCc2ccccc21	52846198	DLGRBKQFGVWSTO-MRXNPFEDSA-N	389.484	2.765	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309140	IZZGWLPLLXGXDT-SMXHQDLGSA-N	396.534	2.733	30	40	GFEB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2ccccn2)NC1=O	12786615	NGKSCYGTVQFDIR-CYBMUJFWSA-N	390.852	2.992	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCC2CCCCC2)CC1	12804629	FBNXEMYPSDYHMN-UHFFFAOYSA-N	389.521	2.655	30	40	GFEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)c(OC)c1OC	12890034	XTQQTKSKFOECKX-PXNMLYILSA-N	386.356	2.792	30	40	GFEB	biogenic
N#Cc1c(NC(=O)CSc2nnc(C3CC3)n2N)sc2c1CCCCC2	9515903	VYGYUXSCZUXYFZ-UHFFFAOYSA-N	388.522	2.802	30	40	GFEB	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)=O)cc1	67870680	JIAOAGDCBMPBQD-IRFCIJBXSA-N	384.524	2.839	30	40	GFEB	biogenic,in-vitro
COc1ccc(CCNC2=C(C(C)=O)C(=O)O[C@H]2c2ccccc2)cc1OC	103550530	LAYRDYRVVBYKLA-NRFANRHFSA-N	381.428	2.977	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1	29191462	IUYDBLSQCBSKRH-GOSISDBHSA-N	397.445	2.667	30	40	GFEB	
COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc(OC)c1O	100209256	RPYPJMJLSPBJSU-CYBMUJFWSA-N	380.352	2.773	30	40	GFEB	
COc1ccccc1Nc1nc(N)nc(COc2ccc(C#N)cc2OC)n1	12554423	MQQQQDIHQPIAHR-UHFFFAOYSA-N	378.392	2.665	30	40	GFEB	
CN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@@H](c2ccccc2)C1	58561073	IJHQGNRNAFCRQP-GOSISDBHSA-N	375.881	2.889	30	40	GFEB	
CNC(=O)c1nc[nH]c1/N=C(/Nc1ccccc1)NC1CC(C)(C)NC(C)(C)C1	4635258	YAWSBZGBFMWVIM-UHFFFAOYSA-N	397.527	2.768	30	40	GFEB	
COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc(OC)c1OC	6610988	ITNGENCFZYBAQC-LBPRGKRZSA-N	384.388	2.768	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)NC(=O)[C@H]2CC[C@H]2c2ccc(F)cc2)c(F)c1	529086000	XNCXKTDZUBTENK-IRXDYDNUSA-N	390.411	2.976	30	40	GFEB	
CN(C)/C=C1\S/C(=N\S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O	30826569	DGARGWSFQQJSKW-BIXSNLIQSA-N	393.515	2.976	30	40	GFEB	
N#Cc1ccc(-n2nccc2NC(=O)[C@H](C[C@@H]2COCCO2)C(F)(F)F)cc1	597232989	YDVPAROHSIFLNA-CABCVRRESA-N	394.353	2.666	30	40	GFEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1	19857254	LBZQTZKPKUTGIU-LJQANCHMSA-N	397.500	2.933	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)cn23)n(C)c1=O	4250684	XSQXKKATLZPGCR-UHFFFAOYSA-N	397.866	2.985	30	40	GFEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(CC)cccc1CC	101317169	BHKRESYMCWOHLR-JSKCELRFSA-N	380.535	2.823	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)c1	8940850	VQNQYCMFKZCPJS-UHFFFAOYSA-N	395.440	2.981	30	40	GFEB	
C#C[C@@](C)(CC)NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	4601895	ZURMFGOUVKHGMB-NRFANRHFSA-N	376.368	2.902	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(F)cc1	20219596	NFDZRXCIUUWWFN-SFHVURJKSA-N	383.423	2.751	30	40	GFEB	
C#CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1I	408820367	XHHSYBAVPAKHPD-WQLSENKSSA-N	399.209	2.969	30	40	GFEB	
COc1ccc([C@@H](NC(=O)Nc2cnn(-c3ncccc3C#N)c2)C2CC2)cn1	529061035	CKMJUXRPIREGHW-SFHVURJKSA-N	389.419	2.815	30	40	GFEB	
C[C@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C)O1	22960921	DQPRFJUWUBIUHI-GASCZTMLSA-N	399.472	2.608	30	40	GFEB	
C/C(=N\NS(=O)(=O)c1cc(Cl)ccc1Cl)c1c(O)cc(C)oc1=O	17079869	OLNYUIOLPMOJAH-CAOOACKPSA-N	391.232	2.663	30	40	GFEB	
N#CCOc1ccc(NC(=O)NCc2ccccc2CN2CCC(O)CC2)cc1	72314284	FTWROKWNTOFUKQ-UHFFFAOYSA-N	394.475	2.867	30	40	GFEB	
CN(C)c1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)o2)nc1C#N	71288551	BSZLBCQZBYACDQ-UHFFFAOYSA-N	386.433	2.693	30	40	GFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639123	RFCRSZOUEOLKBI-WBWGMUNBSA-N	390.889	2.881	30	40	GFEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C=O)cc1	218115930	AICLLSNWTNQVTL-KZNAEPCWSA-N	375.833	2.997	30	40	GFEB	
Cc1noc(C)c1S(=O)(=O)NCC#CCOc1cccc(C(F)(F)F)c1	90610484	HQEMLGVNMXCYDO-UHFFFAOYSA-N	388.367	2.671	30	40	GFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	1529453782	SUAWJSRCKSHPRX-RPXCZKBTSA-N	387.233	2.542	30	40	GFEB	
N#Cc1c2c(c3nncn3c1NC[C@@H]1CCCO1)CN(Cc1ccccc1)CC2	20677670	WRJGEWGVOIGVNY-KRWDZBQOSA-N	388.475	2.750	30	40	GFEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C#N)c1	23617006	YWPWIUPGWBKVOD-UHFFFAOYSA-N	381.816	2.755	30	40	GFEB	
CC[C@H](C)NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1	28616567	OKTUMCZPTONGNG-JTQLQIEISA-N	376.869	2.969	30	40	GFEB	
C=CCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nnc1-c1ccc(F)cc1	3457762	GBUWUTLWMZOSRF-KBPBESRZSA-N	390.484	2.998	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O	4513657	UZOIBLQEWQVHDG-SFHVURJKSA-N	396.274	2.961	30	40	GFEB	
C#CCOc1c(Br)cc(/C=C2/SC(=S)NC2=O)cc1OC	12418856	DJFSUIWUVDSMMI-YRNVUSSQSA-N	384.276	2.959	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCCN2CCCCCC2)cc1)S(C)(=O)=O	13672765	OLDNEYCZPIUALM-UHFFFAOYSA-N	393.553	2.635	30	40	GFEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCC(=O)O)cc3)C2=O)s1	6564836	KUBFDZMGERHSPX-XPBVESFFSA-N	389.458	2.982	30	40	GFEB	
O=C(Cn1c(=O)cnc2ccccc21)NCC#Cc1cccc(C(F)(F)F)c1	24506451	JHSYEKQIKBCMAY-UHFFFAOYSA-N	385.345	2.583	30	40	GFEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br	409126974	CBYDBZJWDOCZAP-KPKJPENVSA-N	396.218	2.582	30	40	GFEB	
CC[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406421	JUPIMFILFMJMGQ-VQOQZMAISA-N	383.404	2.913	30	40	GFEB	
C[C@]1(C(F)F)CN(C(=O)N=c2ccn(-c3ccc(Cl)cc3C#N)[nH]2)CCO1	596828316	VTYRGPJFZPASHG-QGZVFWFLSA-N	395.797	2.707	30	40	GFEB	
N#Cc1ccc(CCC(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)cc1	96099398	QEZJZTLMAIPOIC-UHFFFAOYSA-N	382.485	2.956	30	40	GFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)C(C)C	32777083	UTRSSDOZHYBRQN-INIZCTEOSA-N	379.574	2.745	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)c1ccccc1	101300289	BIJAZYUAPHBKFT-VFAFWLKOSA-N	390.461	2.741	30	40	GFEB	
Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc1	21229553	AOXTZSPJNBZSND-UHFFFAOYSA-N	378.432	2.907	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(F)cc1	102879786	UAHDBZAZEIJCEZ-LFVOPCPISA-N	397.450	2.984	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCOc2ccccc21	24907305	OLPKCGOFNZICKQ-GOSISDBHSA-N	375.432	2.790	30	40	GFEB	
N#Cc1ccc(CN2CCC(NS(=O)(=O)c3cccs3)CC2)c(F)c1	25067133	WHCKQZWWCSZOCY-UHFFFAOYSA-N	379.482	2.702	30	40	GFEB	
CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2sc3c(c2C#N)CCCCC3)C1	58030468	HREJJALYCBZQPD-ZDUSSCGKSA-N	395.550	2.889	30	40	GFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F	2257476	NRUBAABRMWAGDC-INIZCTEOSA-N	389.423	2.943	30	40	GFEB	
COc1cc(C(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1OCC(=O)O	13350524	RKRJIHBILWBQIW-GQCTYLIASA-N	388.372	2.778	30	40	GFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	13685045	AVYYOGSNMVZQQO-LJQANCHMSA-N	396.491	2.567	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccncc1	6785345	OTMAZECDBJCPNA-HVESIFNPSA-N	385.489	2.907	30	40	GFEB	
Cc1cccc([C@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)c1	79053137	RAHHBMWARZWASR-ZIAGYGMSSA-N	376.409	2.682	30	40	GFEB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCc1ccc(C#N)cc1	409377296	HQHPJQLKPKTFPH-QGZVFWFLSA-N	389.415	2.712	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C	32506120	CZPNQCGYNXJDSA-XWOQCGTDSA-N	380.535	2.951	30	40	GFEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C	253534673	FAOZLTXFLGPHNG-LVBKXONGSA-N	376.468	2.923	30	40	GFEB	
COc1cc(OC)c(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1Br	672435	HUNLRNIGUSPIBM-AWQFTUOYSA-N	390.237	2.999	30	40	GFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C#N)C1	947409	SBRXBFYWONWJFT-LLVKDONJSA-N	379.441	2.979	30	40	GFEB	
Cc1cc(Br)c(OCC(=O)NCCC#N)c(Br)c1	31756059	UGASQKORCGRUCT-UHFFFAOYSA-N	376.048	2.929	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc([C@@H]3C[C@@H]3C)o2)cc1	69483894	ASKBOFCUWJBILF-KBXCAEBGSA-N	386.473	2.587	30	40	GFEB	
CN(C)CCc1cccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	1538547132	AXHKHCPOEWYKMZ-UHFFFAOYSA-N	376.504	2.620	30	40	GFEB	
N#Cc1cc2c(nc1N1CCC(Cn3cnc(C4CC4)cc3=O)CC1)CCC2	585627567	AISBJBHEDOJRKT-UHFFFAOYSA-N	375.476	2.793	30	40	GFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3[C@@H]2C)c1	30548515	DNFJUPSTBMZTMS-ZDUSSCGKSA-N	376.503	2.972	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1ccncc1	102742760	NSUBOTXXJVULLT-LFVOPCPISA-N	390.443	2.546	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1	29762945	UQBWCWAVPTUYPA-CQSZACIVSA-N	381.407	2.733	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	19582262	DVHVHJOAURCWFY-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
CCc1nnc(S)n1/N=C/c1cc(Br)c(OCC#N)c(OC)c1	408880925	KMFSOAPIAAUGDA-CAOOACKPSA-N	396.270	2.685	30	40	GFEB	
CCOc1ccc([C@@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2CCOC)cc1OC	58202297	VCRCUBDTSVDKID-RTWAWAEBSA-N	396.443	2.943	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1	6239002	NDZXEEFHMJWGNX-IBGZPJMESA-N	397.427	2.929	30	40	GFEB	
Cn1nc(-c2ccccc2)cc1C(=O)NCC#CCN1CCc2ccccc2C1	77197638	PWXQSUSXMIASDX-UHFFFAOYSA-N	384.483	2.879	30	40	GFEB	
COC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2C#N)C1	9446671	KJPHBJYPCFCNLU-UHFFFAOYSA-N	392.418	2.966	30	40	GFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CCCCC1	5244315	ACDHXTPSECZNOP-GPASRXLFSA-N	392.546	2.864	30	40	GFEB	
CCc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	3209567	QHWXAEJTCMLVKC-QGZVFWFLSA-N	399.450	2.811	30	40	GFEB	
C#Cc1cccc(NC(=O)CNC(=O)C[C@@H](NC(C)=O)c2ccc(Cl)cc2)c1	48366343	POLXHNSGPRHODG-LJQANCHMSA-N	397.862	2.644	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1cccc([N+](=O)[O-])c1	18156278	ZUDZKDRBPGINOQ-INIZCTEOSA-N	382.328	2.782	30	40	GFEB	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CF	17284340	HMQHDCRSYKWXAA-CWFJNAJYSA-N	382.447	2.851	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@@H](CCO)c1ccsc1	575608795	YZCNKNGOBPGYAY-LBPRGKRZSA-N	391.880	2.884	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2)/C1=C(\O)c1ccco1	102728346	JPCUPNHEFWDPNB-SELCWUDQSA-N	377.400	2.988	30	40	GFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1	102869333	DPVQYZDQQPCCSW-WOOAAIBNSA-N	396.443	2.939	30	40	GFEB	
N#CCCN(C(=O)COC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1	3219399	APNQZGNESCNTRE-UHFFFAOYSA-N	376.368	2.897	30	40	GFEB	
C#Cc1cccc(NC(=O)CNC(=O)C[C@H](NC(C)=O)c2ccc(Cl)cc2)c1	48366341	POLXHNSGPRHODG-IBGZPJMESA-N	397.862	2.644	30	40	GFEB	
N#Cc1ncn(CC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)n1	12920677	LCOKBVPEROECNP-UHFFFAOYSA-N	378.461	2.718	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1	4041245	HDCIACRHTATPHR-LJQANCHMSA-N	379.460	2.920	30	40	GFEB	
COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	254667634	CELZBIPTGKORJB-LWWSYDQCSA-N	375.222	2.599	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O	4249290	OWOIXBDIYYULQZ-GFCCVEGCSA-N	385.855	2.524	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1ccc2ccccc21	21703661	JNEWCVJBUZCVEH-UHFFFAOYSA-N	376.460	2.957	30	40	GFEB	
C#CCOc1c(Cl)cc(/C=N/NC(=S)NCc2ccco2)cc1OC	33045828	FCLZXQOELNTTEK-KEBDBYFISA-N	377.853	2.952	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2cc3ccccc3o2)c1	12998194	WUHNTEZNFDYOSI-AWEZNQCLSA-N	382.441	2.835	30	40	GFEB	
Cc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3sccc3C#N)CC2=O)cc1	7837800	BTQONGMBTRCIOS-ZFWWWQNUSA-N	397.456	2.852	30	40	GFEB	
CC(C)OC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1	5009285	WKBLAMGSNIGJML-UHFFFAOYSA-N	376.416	2.845	30	40	GFEB	
N#Cc1ccccc1OCC(=O)N1N=C2CCCCC[C@@H]2[C@@]1(O)C(F)(F)F	408562913	GRPKCEOHSDGTRU-SUMWQHHRSA-N	381.354	2.966	30	40	GFEB	
C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(Cc2ccccc2)S3(=O)=O)cc1	225948039	HHVZWNXPLRWLOG-UTKZUKDTSA-N	398.484	2.794	30	40	GFEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224829862	FFODCXQVDXFMHS-UHFFFAOYSA-N	389.429	2.626	30	40	GFEB	
C#CCOc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2ccccc2F)cc1OC	19550176	JFGBLLDYTBZIDO-GCJKJVERSA-N	382.435	2.956	30	40	GFEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)c3ccccc3C2=O)CC1	59490083	HTEKGKFFBIANRQ-UHFFFAOYSA-N	377.400	2.809	30	40	GFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(C(C)C)c3nc12	2264466	UNOGZPWAXQMLJD-LGUFXXKBSA-N	398.426	2.546	30	40	GFEB	
COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2C)cc1	5131585	JXAFUDAFIAWTTJ-UHFFFAOYSA-N	385.493	2.925	30	40	GFEB	
COc1ccc(S(=O)(=O)/N=C(\O)[C@@H]2CC(c3cccc(F)c3)=NO2)cc1C	66886943	ZJOCBTFHEMQQAK-KRWDZBQOSA-N	392.408	2.981	30	40	GFEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	408718989	DLTAOKLFENZPFD-YPTNZUMGSA-N	376.368	2.786	30	40	GFEB	
C=CCN1C(=O)NC(=O)/C(=C(\C)N[C@@H](CC)Cc2c[nH]c3ccccc23)C1=O	20329023	WEPCVCHPUPVLIE-LUJRCDHRSA-N	380.448	2.617	30	40	GFEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc12	4912419	STXAVASIECDFLQ-UHFFFAOYSA-N	397.866	2.654	30	40	GFEB	
Cn1c(Nc2cccc(-c3nc4ccccc4s3)c2)c(C#N)c(=O)n(C)c1=O	12585618	FOCPKRWRUXYIMP-UHFFFAOYSA-N	389.440	2.976	30	40	GFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1	2137131	YYSJAZZVJRETKH-UHFFFAOYSA-N	381.523	2.518	30	40	GFEB	
Cc1cccc(OCCNC(=O)CON=C2CCN(Cc3ccccn3)CC2)c1	36393586	DYCHCTLGVVZAIC-UHFFFAOYSA-N	396.491	2.554	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1N/N=C(/C(C)=O)S(=O)(=O)c1ccc(C)cc1	4567355	WOVMNBMMRLHKDL-ZPHPHTNESA-N	391.405	2.700	30	40	GFEB	
CC1(C)COB(c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)OC1	199702071	JELUOXHQGRTMLT-UHFFFAOYSA-N	388.317	2.508	30	40	GFEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccnc1)c1ccc(F)cc1	5409208	YUEWZOOIHCAHEP-AEFFLSMTSA-N	382.391	2.978	30	40	GFEB	
COCC/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S1	6008273	MXFKQVYBEWITEP-NSHDSACASA-N	376.265	2.556	30	40	GFEB	
N#Cc1ccc(OCCN2CCN(CCOc3ccc(C#N)cc3)CC2)cc1	22942699	WZPQDXHTVPPAQD-UHFFFAOYSA-N	376.460	2.505	30	40	GFEB	
COc1ccc(/C=N/NC(=S)SCN2C(=O)c3ccccc3C2=O)cc1	968558	COVLGMOARMTJOC-VXLYETTFSA-N	385.470	2.891	30	40	GFEB	
COc1cc(C#N)ccc1OC(=O)CCCn1cnc2c(C)cccc2c1=O	24706733	KKKRCMOIOKOBRZ-UHFFFAOYSA-N	377.400	2.971	30	40	GFEB	
N/C(=N\O)c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	107884828	PNGFFEAIRRGDEU-YXUGBTPSSA-N	389.411	2.885	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC	3628340	PSNHXOKMZPTURG-INIZCTEOSA-N	387.432	2.804	30	40	GFEB	
COC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1	409044498	GRWCKZKMDSQFLK-MPUCSWFWSA-N	376.228	2.952	30	40	GFEB	
C=CCO[C@H](C)C(=O)Nc1ccc(N(CCOC)C(=O)[C@@H](C)OCC=C)cc1	72300871	KHIPOPDNQMFSNE-IAGOWNOFSA-N	390.480	2.787	30	40	GFEB	
CS[C@@H]1C(C(=O)c2cccc(C)c2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716387	RYJWCEHOLSOCCJ-VBKZILBWSA-N	389.473	2.659	30	40	GFEB	
COc1ccc(CN2CCO[C@H]2c2cn(Cc3ccccc3C#N)nn2)cc1	216778455	LLHITMZIYRFZGT-NRFANRHFSA-N	375.432	2.738	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	36638549	HBXMJXVKNYOZLZ-UQNNGRDLSA-N	380.535	2.638	30	40	GFEB	
N#Cc1cc2c(nc1N1CCN(c3nc4ccccc4s3)CC1)CCOC2	1888909502	JPOYYNVKTVXWTO-UHFFFAOYSA-N	377.473	2.962	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(OC)c(OC)cc21	101035655	NPWZGLARWMJFOK-ZCXUNETKSA-N	387.373	2.596	30	40	GFEB	
Cc1ccc2nc(NCCCNC(=S)NCCCN(C)C)c(C#N)cc2c1	20151270	JOKCCQRYDNCBJX-UHFFFAOYSA-N	384.553	2.633	30	40	GFEB	
COC(=O)N[C@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OC)C(F)(F)F	2281220	ARMUQQRVFFFKCQ-CQSZACIVSA-N	391.371	2.698	30	40	GFEB	
N#Cc1ccc(Cl)cc1N=C[C@@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408537345	VJWBSKUIEILHSU-FNNPODNZSA-N	384.823	2.797	30	40	GFEB	
C=C(C)CN1CCN(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)CC1	19891803	XGLCTIBCAKEPDC-IBGZPJMESA-N	391.515	2.991	30	40	GFEB	
C=CCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)cc1	260830758	HHVZWNXPLRWLOG-LAUBAEHRSA-N	398.484	2.794	30	40	GFEB	
CCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(F)cc43)c2=O)cc1OC	13570412	IGRZSJPIBNMJJJ-LSHDLFTRSA-N	396.378	2.600	30	40	GFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Oc1ccccc1C#N	39603882	PWFJMOLFEXSNDC-AWEZNQCLSA-N	387.461	2.523	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccnc2)cc1	19153200	CXFKLOWNSOBSCH-PKOBYXMFSA-N	394.427	2.848	30	40	GFEB	
N#Cc1cc(N)ccc1N1CCN(C(=O)c2cccc(Br)c2)CC1	70462112	BPLBGWCLOSOHAG-UHFFFAOYSA-N	385.265	2.865	30	40	GFEB	
C=CCn1cnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	23295531	AWNGKDAOPXOYII-OAHLLOKOSA-N	386.477	2.691	30	40	GFEB	
C/C(=N\N=C\c1c(Cl)cccc1Cl)c1nnn(-c2nonc2N)c1C	6646140	HLLVLNDFTUICFB-JRGWAENISA-N	379.211	2.691	30	40	GFEB	
CCCCCCOc1ccc(/C=N/NC(=S)NCCN2CCOCC2)cc1	20786279	FYOHOMOIWJFVJC-OQKWZONESA-N	392.569	2.776	30	40	GFEB	
CCCCCCCCN(CCOCCOCCOCCO)C(=O)OCC	100924186	WZRCAICAAHWRDA-UHFFFAOYSA-N	377.522	2.848	30	40	GFEB	
N#CCCN1CC2(c3ccccc3)CN(CCC#N)CC(c3ccccc3)(C1)C2=O	20470325	MJCQIUCORYGHGF-UHFFFAOYSA-N	398.510	2.890	30	40	GFEB	
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)O	661580	ITKXCPGSXNHWOC-UHFFFAOYSA-N	397.427	2.860	30	40	GFEB	
COc1ccccc1[C@@H]1C[C@@H]1C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1	107023281	VGFODWDUTHEJOB-GJZGRUSLSA-N	390.848	2.829	30	40	GFEB	
COc1cccc(S(=O)(=O)/N=C(O)/C=C/c2ccc3c(c2)OCCO3)c1	58186600	XNVZSCNEACFWBX-SOFGYWHQSA-N	375.402	2.825	30	40	GFEB	
O=C(Oc1ccc(/C=N/n2cnnc2)c(OC(=O)c2ccco2)c1)c1ccoc1	95482132	WFJIJRJSUUZLNS-LSFURLLWSA-N	392.327	2.785	30	40	GFEB	
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)cn1	95998433	AQJFEAUGXYRGPX-FQEVSTJZSA-N	387.443	2.970	30	40	GFEB	
COc1cc(C(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)cc(OC)c1OC	14183573	KBTLYNFPAITOOV-GOSISDBHSA-N	395.459	2.735	30	40	GFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	16741113	XXAYDFBLMGPRAH-WBWGMUNBSA-N	390.889	2.881	30	40	GFEB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1	575614059	VVRYJMPLVHFAQB-MRXNPFEDSA-N	375.425	2.633	30	40	GFEB	
Cc1ccc(Cc2nc(/C(O)=N/S(=O)(=O)C[C@H]3CCOC3)cs2)cc1	91888513	FPGRNFOCANKJDY-AWEZNQCLSA-N	380.491	2.713	30	40	GFEB	
C=CCn1c(C)cc(C(=O)CN(C)S(=O)(=O)Cc2ccccc2C#N)c1C	12952117	SSWHOTYLKZEIGK-UHFFFAOYSA-N	385.489	2.807	30	40	GFEB	
C=CCN(CC(=O)NC1CC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	6543544	LQPXWJNULPQLBT-UHFFFAOYSA-N	396.818	2.814	30	40	GFEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(OC)c3)NC2=O)cc1	18285002	YAYYMNUESPUVGE-MRXNPFEDSA-N	385.445	2.952	30	40	GFEB	
C#CCOc1cccc(CN2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)c1	19573554	GNVUHOLCROBOKE-SFHVURJKSA-N	384.501	2.877	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2ccco2)cc1	585148324	ZHCSDXHSHSOUIG-GOSISDBHSA-N	375.384	2.607	30	40	GFEB	
CSCC[C@@H](/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O	6794394	LPSLRZKQNIQCIG-MRXNPFEDSA-N	392.502	2.618	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(N2CCOCC2)nc1	29981341	XUSQVKORIGMBRZ-UHFFFAOYSA-N	377.404	2.734	30	40	GFEB	
Cc1cccc2c(=O)n(CC(=O)NCC#Cc3cccc(C(F)(F)F)c3)cnc12	22476701	BCVUVLJYOSUANN-UHFFFAOYSA-N	399.372	2.892	30	40	GFEB	
C=CCN(C(=O)COC(=O)c1cc[n+]([O-])cc1)c1nc(-c2ccccc2)cs1	5962243	LBVMUQAZLIJPLP-UHFFFAOYSA-N	395.440	2.820	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(OCC)c1	409044372	CJIIPHWKLKMRNI-HLXCQNDNSA-N	380.444	2.871	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc([N+](=O)[O-])c3)S2)cc1	5680359	ZGPMMUYFZNAFIM-RONKMWSCSA-N	397.460	2.825	30	40	GFEB	
O=C(CN1C(=O)COc2ccccc21)Nc1cccc(C#Cc2ccccn2)c1	40049499	GZFYUEXGXBVWTB-UHFFFAOYSA-N	383.407	2.846	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c1	20230692	YZDBJFMTCVHVQG-IBGZPJMESA-N	398.434	2.974	30	40	GFEB	
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]1CC3=O	104004530	FSMSDFXVPLCDLY-SPKYWCDMSA-N	388.460	2.575	30	40	GFEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)Cc1nn(C)c(=O)c2ccccc12	55891395	WUERWONPQWUKOT-UHFFFAOYSA-N	377.444	2.699	30	40	GFEB	
CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2356090	KXLHOFKVMZEIQW-QGZVFWFLSA-N	395.507	2.968	30	40	GFEB	
Cc1ncc(CO)c(/C=N/n2c(S)nnc2-c2ccccc2Cl)c1O	6675538	YSLJORYKMBIXAQ-FBCYGCLPSA-N	375.841	2.671	30	40	GFEB	
COC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1C	4738551	DTCIYANKKRCXLI-WPZNHYQYSA-N	397.362	2.522	30	40	GFEB	
N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	15544604	OTJATXCYXZDKSE-UHFFFAOYSA-N	381.413	2.882	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1	9110398	GHKMZIAQPKHCCK-YDJIHCHBSA-N	393.487	2.736	30	40	GFEB	
NC(=O)C1CCN(C/C(O)=N/c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1	20374963	STETXEGEEYTNRM-UHFFFAOYSA-N	389.437	2.504	30	40	GFEB	
CCOC(=O)c1csc([C@H](C#N)C(=O)c2ccnc(Br)c2)n1	84800529	JIYHRDUANRPBPK-SECBINFHSA-N	380.223	2.967	30	40	GFEB	
C#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409360170	YREHUZQUOCQFPO-UHFFFAOYSA-N	383.791	2.658	30	40	GFEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cc(Cl)ccc2C#N)C1=O	408535691	OKZKUWBGXCLBLY-ZDUSSCGKSA-N	396.790	2.822	30	40	GFEB	
O=C(O)CN1C(=O)/C(=C2\S/C(=N\c3ccc(O)cc3)N=C2O)c2ccccc21	35397545	OAEKJLGYNXTNAC-NXVVXOECSA-N	395.396	2.926	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC	818769	YVAQOTMWJCYVBT-OAHLLOKOSA-N	387.432	2.804	30	40	GFEB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	2620123	XGNTWFKDMQUEAG-LJQANCHMSA-N	382.807	2.617	30	40	GFEB	
Cc1ccc(S(=O)(=O)N[C@@H](CCn2cnnc2C#N)c2ccccc2)cc1	54746966	ZLHIEOYEUKTRKC-SFHVURJKSA-N	381.461	2.568	30	40	GFEB	
CCC/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C)c1ccccc1	107356328	SHRPODSQZFKIGL-HZHRSRAPSA-N	382.468	2.696	30	40	GFEB	
C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	6779573	YQPSGCNNEUIXPZ-LBPRGKRZSA-N	385.807	2.512	30	40	GFEB	
COc1cccc(OCC(=O)O/N=C(\N)c2ccc(OC(F)(F)F)cc2)c1	6759524	RKOXNLKKSHNDJQ-UHFFFAOYSA-N	384.310	2.836	30	40	GFEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408723185	OKUMKFXGACREML-LZYBPNLTSA-N	391.296	2.874	30	40	GFEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670096	CUDZMCHMQZJDDB-MDZRGWNJSA-N	381.494	2.612	30	40	GFEB	
N#C[C@H](C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1	585123638	SBBDEZDDUZAEQJ-BDXGXVLTSA-N	399.516	2.820	30	40	GFEB	
O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S/C1=C1\C(=O)Nc2ccccc21	5214676	KDERGCGJNHSYQE-FLVZCZKTSA-N	393.384	2.511	30	40	GFEB	
Cn1c(-c2c(N)n(Cc3ccco3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	943948	YGJPNRUBATUFFS-UHFFFAOYSA-N	394.398	2.952	30	40	GFEB	
COC1C(I)=CC(C#N)C=C1I	2056121045	ONQSQIADHVXQKE-UHFFFAOYSA-N	386.958	2.793	30	40	GFEB	
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OCC)c2)C1=O	6960615	FJMKLKNVCGNWLV-GDNBJRDFSA-N	390.417	2.587	30	40	GFEB	
Cc1cc(C)n2nc(CCCNC(=O)NCCc3ccccc3)c(C#N)c2n1	32937721	JAELRRNVBKLUAB-UHFFFAOYSA-N	376.464	2.692	30	40	GFEB	
CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(/N=C/N(C)C)o1	12470088	RZVDMLQGGBKGMD-CGOBSMCZSA-N	376.253	2.990	30	40	GFEB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC1=C[C@H](C#N)C(=O)N[C@@]12O	118936579	PNCUWLXPFXZHKG-GVYLEFLCSA-N	382.504	2.805	30	40	GFEB	
C=CCN(C(=O)[C@@H]1CCCO1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	7987423	GBPKAUJDWMCRTR-INIZCTEOSA-N	392.502	2.912	30	40	GFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC	18192028	AZXRFSSGVGACJJ-GOSISDBHSA-N	391.420	2.633	30	40	GFEB	biogenic
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OC	409229856	AOVQPJHCTZBQIN-UKTHLTGXSA-N	393.237	2.772	30	40	GFEB	
CC(C)CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccccc1C#N	24828761	QKKFWPALNJHZMQ-UHFFFAOYSA-N	379.526	2.901	30	40	GFEB	
C=CCc1ccc(OCc2nnc3n(C)c(=O)c4ccccc4n23)c(OC)c1	12635464	ZMEFEWPEIZYOMD-UHFFFAOYSA-N	376.416	2.897	30	40	GFEB	
Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(C#N)cc1	12902241	IIDFLXFZFBCKGJ-UHFFFAOYSA-N	380.473	2.898	30	40	GFEB	
C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1sccc1C#N	21621824	TWWCMIOEUZGILE-GFCCVEGCSA-N	391.493	2.775	30	40	GFEB	
CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	3287748	IISCDUHSCBFVEL-UHFFFAOYSA-N	379.372	2.537	30	40	GFEB	
C[C@H]1CCCC/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	5163357	HYZXLHUJEMPIGS-BWVAZPDUSA-N	396.469	2.594	30	40	GFEB	
N#C[C@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@@H]21	8718029	XUYOWHYLTJFPPG-YLJYHZDGSA-N	378.436	2.899	30	40	GFEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224748341	DXWNNDKPIVVMIC-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
C[C@H](c1ccccc1F)N1CCC[C@H](N[C@@H](C(N)=O)c2ccc(C#N)cc2)C1=O	580053894	CALUKETYJCMSNR-VOBQZIQPSA-N	394.450	2.566	30	40	GFEB	
C=CCN1CCN(C(=O)COC)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	257233282	GOPDSLCKLSJMDL-GOSISDBHSA-N	384.501	2.829	30	40	GFEB	
C[C@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)N(CCC#N)c1ccccc1	16208439	KXPKMTMHFBBMLW-ZDUSSCGKSA-N	382.376	2.669	30	40	GFEB	
CCc1onc(C)c1C(=O)NC1(C#Cc2cncc(C(N)=O)c2)CCCCC1	19521147	DAMTULQWSJJPPI-UHFFFAOYSA-N	380.448	2.524	30	40	GFEB	
CSc1ncc(C#N)c(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1	1889098189	XKUPJLCEDUKLHL-UHFFFAOYSA-N	380.399	2.811	30	40	GFEB	
Oc1cccc(/C=N/N=C(/c2ccc(Cl)cc2)C23CN4CN(CN(C4)C2)C3)c1	19324799	YBNNPWHKAHFSQF-LNYFBRRSSA-N	395.894	2.675	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)N2NN=NC2=N1	626109	HXSAJLNPMXACEQ-MRXNPFEDSA-N	379.351	2.734	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101309886	HFOQHXKLQJODCA-JOUJLLDFSA-N	380.535	2.951	30	40	GFEB	
COC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1	408536881	SYDYEOCYOPWYNP-OAHLLOKOSA-N	399.790	2.728	30	40	GFEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(NC(N)=O)cc2)c1	3356104	FCKLIUBMSKTUJJ-UHFFFAOYSA-N	394.431	2.898	30	40	GFEB	
C#CCOc1ccccc1CN1C[C@@H]2C[C@@H](O)CN2C[C@@H]1Cc1ccccc1	22917220	VCUYWCSRDSHDAW-RJGXRXQPSA-N	376.500	2.561	30	40	GFEB	
C=CCSc1nnc(NC(=O)Cc2csc(N3CCCC3=O)n2)s1	9723626	KVVUWYCMJYGIIE-UHFFFAOYSA-N	381.508	2.581	30	40	GFEB	
C#Cc1cccc(NS(=O)(=O)c2cc(C(=O)O)sc2Br)c1	32589741	QYWUFKRBJNDKGI-UHFFFAOYSA-N	386.248	2.991	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102733418	XEYOYIRIPSHBMS-NHFXJNLRSA-N	394.471	2.987	30	40	GFEB	
COc1ccccc1[C@H](NC(=O)CNc1ccc(C#N)cc1)c1nccn1C	58178014	NVGMHPHVDWEVMM-FQEVSTJZSA-N	375.432	2.618	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3	3373568	YTTFZJGYMPBMFV-GOSISDBHSA-N	390.534	2.630	30	40	GFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)CCNC(=O)c1ccccc1	5451229	TURVEMOGRAJVPK-ZHZULCJRSA-N	392.455	2.724	30	40	GFEB	
CC[C@@H](Sc1nc(N)cc(N)n1)C(=O)Nc1sc2c(c1C#N)CCCC2	8814431	FOYFKTWCLOVLJN-LLVKDONJSA-N	388.522	2.962	30	40	GFEB	
C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409147023	MDFRISVGXRTDDM-SFHVURJKSA-N	397.427	2.562	30	40	GFEB	
Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Cl	4655989	ATBMBLVKBMMIDX-UDWIEESQSA-N	387.875	2.877	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	7427182	PPOKFCPMWKSIOQ-FQEVSTJZSA-N	383.473	2.730	30	40	GFEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccccc2C#N)C1=O	7778417	IGFGBUJSUWOQCP-LRTDBIEQSA-N	394.406	2.882	30	40	GFEB	
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225012848	UDOCZUNZPHUDGV-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
C=CCNC(=S)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1	225926461	VJFXQMIXROOEMR-UHFFFAOYSA-N	388.928	2.929	30	40	GFEB	
CNC(=O)N(O)[C@@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C	13138740	NTWIGNCOACPQAH-SGPNVBEDSA-N	381.527	2.556	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2)N2NN=NC2=N1	2486327	KNZPKYLBPMTSQW-KRWDZBQOSA-N	391.387	2.603	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315478	MPKJKGXWOPNOSQ-FTFAEBDGSA-N	398.525	2.511	30	40	GFEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3C[C@@H]12	61997754	XYKSVNDXUQWESH-DUXQTRJFSA-N	396.535	2.913	30	40	GFEB	biogenic
COc1cc(NC(=O)[C@H](C#N)Cc2c[nH]c3ncccc23)cc(OC)c1OC	49545772	JSDKTWIRDJRIGR-LBPRGKRZSA-N	380.404	2.910	30	40	GFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC	408806178	BAPASIVJRANFLZ-GHRIWEEISA-N	390.395	2.764	30	40	GFEB	
C#CCN(Cc1ccc(F)cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	83812538	WHVCGSVSSGVJMZ-LNLFQRSKSA-N	389.496	2.513	30	40	GFEB	
CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)ccc1OC	222914160	ZYJWYDAAFXUZBE-UHFFFAOYSA-N	399.472	2.801	30	40	GFEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)cc1	224871583	PRRAVPUPTGNMEO-UHFFFAOYSA-N	391.445	2.628	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	5205260	HTDSGLBLFRDTQN-FCPHTXGTSA-N	398.525	2.511	30	40	GFEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@H](C(Cl)(Cl)Cl)O2)cc1	1702169	XKCUPGHJVMRCQF-KOLCDFICSA-N	375.657	2.812	30	40	GFEB	
COc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1	3541547	NMGQBOQYGZYAOL-UHFFFAOYSA-N	398.488	2.626	30	40	GFEB	
C=CCNC(=O)COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1	33325185	LYEFTOQIHNSXIV-UHFFFAOYSA-N	380.360	2.993	30	40	GFEB	
CC(C)Oc1ccc(C(=O)N2C[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1	1888879108	IMUBICKIBWKOMV-RTBURBONSA-N	376.460	2.949	30	40	GFEB	
COc1ccc(CN2C(=O)[C@@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	12402189	JCYBEKZPTLWCCP-GOSISDBHSA-N	383.366	2.974	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(OC)c21	100910229	OFOCVPJHZXVJAC-MRCUWXFGSA-N	380.425	2.872	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N(C)C	40267840	KTWQOINRQQTIGZ-UHFFFAOYSA-N	376.394	2.570	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C	922302	OXRWIEYRVGFINH-LJQANCHMSA-N	395.459	2.539	30	40	GFEB	
C[C@@H](Oc1ccccc1C#N)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	43774165	WWMQMTXCKRUUHT-OAHLLOKOSA-N	390.443	2.832	30	40	GFEB	
C=CCn1c(SCC2=N[C@@H]3C=CC=C[C@@H]3C(=O)N2)nnc1-c1ccccc1O	111476934	DVUDHUBCMVOAOO-DZGCQCFKSA-N	393.472	2.568	30	40	GFEB	
CS[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C	62716215	ASKOYPFISIGMFI-OAHLLOKOSA-N	384.251	2.564	30	40	GFEB	
N#Cc1c2n(c3c(=O)n(CC(=O)c4ccc([N+](=O)[O-])cc4)cnc13)CCCCC2	2227505	YOOIFLXTTRDOHN-UHFFFAOYSA-N	391.387	2.587	30	40	GFEB	
C=CCNC(=O)NC(=O)CSc1nnc(Nc2ccccc2OCC)s1	3516193	SOKSMZFKDUOUJE-UHFFFAOYSA-N	393.494	2.784	30	40	GFEB	
O=S(=O)(N/N=C/c1ccccc1I)c1ccccc1	3575026	DLVJIFIZVAFHRM-XNTDXEJSSA-N	386.214	2.604	30	40	GFEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C(=O)O)cc1	242554688	MTSVWAYKMODKHD-JFIYKMOQSA-N	391.832	2.883	30	40	GFEB	
N#Cc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	1097160	MNNVFKUBDWSGNN-OQLLNIDSSA-N	396.200	2.987	30	40	GFEB	
N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	17083378	IDPMLZFVTSATDL-HXUWFJFHSA-N	379.372	2.706	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O	51316054	CEMHPANENSCEDC-UHFFFAOYSA-N	383.835	2.950	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101314014	QZDKFNDYVNWCQD-INGRWJPNSA-N	390.889	2.737	30	40	GFEB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C#N)cc1	3403398	MDINZLQHNVUYRG-CQSZACIVSA-N	387.461	2.651	30	40	GFEB	
C=CCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br	8316766	BIQNPXNDLMFGFK-UHFFFAOYSA-N	387.299	2.540	30	40	GFEB	
C=CCNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	6312927	CFIKGQJIBFKJKD-UHFFFAOYSA-N	390.468	2.929	30	40	GFEB	
CCOc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1	18201190	XZVULQSOIMFNEU-HNNXBMFYSA-N	387.395	2.627	30	40	GFEB	
CCN(CC)C(=O)CN1C(=O)/C(=N/OC(=O)c2ccc(C)cc2)c2ccccc21	30836432	IRUPTVZBLJQJJI-BSYVCWPDSA-N	393.443	2.771	30	40	GFEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccc(Cl)cc1	226060633	NDCMXBLIXSMYBX-UHFFFAOYSA-N	391.880	2.806	30	40	GFEB	
COc1ccc(-c2ncnc(N3CCN(c4cccnc4C#N)CC3)c2F)cc1	1775974532	IVBROWVXWCSEBM-UHFFFAOYSA-N	390.422	2.885	30	40	GFEB	
N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1	31683423	HOXUJKIPVFYYFG-UHFFFAOYSA-N	389.502	2.800	30	40	GFEB	
CCOC(=O)C1=C(C)N[C@](Nc2nc3ccccc3s2)(C(F)(F)F)C1=O	100999825	AOZZGOHITMSTFR-OAHLLOKOSA-N	385.367	2.976	30	40	GFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)s1	102880340	KEFWXHOUXQTJKC-UYTDBDHRSA-N	385.489	2.743	30	40	GFEB	
COc1ccccc1NC(=O)/C=N/OCc1nc2sc(C)c(C)c2c(=O)[nH]1	3298774	MYIBLOHZYJEGMZ-UFWORHAWSA-N	386.433	2.751	30	40	GFEB	
COc1ccc(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)ncc(C#N)c1=O	49006179	GFERBLUCLXSWDH-UHFFFAOYSA-N	392.390	2.877	30	40	GFEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	16741115	DNJIMNZSQYXKMB-BCHHYXHLSA-N	386.926	2.737	30	40	GFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@@H](C)O	4411379	WWRUGKDYUVYWEH-KUHUBIRLSA-N	381.428	2.963	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(OC)c(OC)c2)cc1	6196242	LWJRKOSPRAXJRX-GOSISDBHSA-N	383.400	2.968	30	40	GFEB	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cn(C)nc2C)C2=C(CCCC2=O)N1	102619134	UNSFWBFCVVODML-LJQANCHMSA-N	377.448	2.730	30	40	GFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1	102747761	DADYYVJTAAEIQV-LFVOPCPISA-N	398.434	2.818	30	40	GFEB	
CCNC(=O)COc1ccc(/C=C2/Oc3cc(O)ccc3C2=O)cc1OCC	96930465	HRGBBZRKTXMDPF-VXLYETTFSA-N	383.400	2.922	30	40	GFEB	
COC(=O)c1ccc(/C=N/OCCCCN2C(=O)c3ccccc3C2=O)cc1	7784393	BXDDIGQATAFUAG-HYARGMPZSA-N	380.400	2.900	30	40	GFEB	
COc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(OC)cc3)C2(C#N)C(N)=O)cc1	51330064	RNAQCOXYNAYLAN-PMACEKPBSA-N	378.428	2.929	30	40	GFEB	
Cc1cc(C)n2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)nc2n1	3456135	OYYPHOWAFQFSKG-UHFFFAOYSA-N	384.490	2.894	30	40	GFEB	
N#Cc1cccnc1OC1CCN(C(=O)c2ccc(Cn3ccnc3)cc2)CC1	96119259	QMCICESBTCWRAP-UHFFFAOYSA-N	387.443	2.882	30	40	GFEB	
Cc1cccc(CO[C@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)n1	575406100	VQOWKFSJAGJBSQ-FQEVSTJZSA-N	377.444	2.852	30	40	GFEB	
C/N=C1/S/C(=C/c2ccc(OC)c(I)c2)C(=O)N1C	15013252	LYQIGRSMAYMEGS-IGTWKLTNSA-N	388.230	2.832	30	40	GFEB	
C/C(=N\OC/C(O)=N/S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2	48405278	SQQPXYJVCXVKGO-LDADJPATSA-N	376.390	2.501	30	40	GFEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1Cl	12916161	LMLFPJNDOLLVKU-AWEZNQCLSA-N	376.888	2.941	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1	8748765	VHSZUOYPKAFDGE-UHFFFAOYSA-N	395.440	2.981	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1	9374568	BEBYKRMKSNNECQ-IBGZPJMESA-N	394.427	2.871	30	40	GFEB	
C[C@@]1(C(F)F)CN(C(=O)N=c2ccn(-c3ccc(Cl)cc3C#N)[nH]2)CCO1	596828315	VTYRGPJFZPASHG-KRWDZBQOSA-N	395.797	2.707	30	40	GFEB	
C=CCONC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1	1140879444	FXSNGTNIWRDAMP-UHFFFAOYSA-N	386.415	2.784	30	40	GFEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1	23078070	WEOVGIMYDOAKFM-MOSHPQCFSA-N	380.444	2.764	30	40	GFEB	biogenic
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\CCc2ccccc2)NC1=O	7883389	CYPZHWFEJSXWQC-KRWDZBQOSA-N	383.473	2.854	30	40	GFEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	100938508	OQHXIIAULCPYIJ-LVQCIOKUSA-N	388.265	2.656	30	40	GFEB	
CCOc1ccc(CC(=O)C2=C(N[C@H](C)C(=O)O)CCCC2=O)cc1OCC	1421805	IYCHNUIBGBRZKZ-CYBMUJFWSA-N	389.448	2.665	30	40	GFEB	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2nc(-c3cccs3)no2)C1=O	58215368	VGHSBLXSSCHABP-SFHVURJKSA-N	379.401	2.637	30	40	GFEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ncnc3c2cnn3-c2ccccc2)c1	36328315	RYUIJABLQNRBRV-ZVBGSRNCSA-N	375.348	2.875	30	40	GFEB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	16622387	MSKYKLTYBUMEAB-KRWDZBQOSA-N	388.836	2.679	30	40	GFEB	
C=CC[N+](CC)(CC)CCNC(=O)c1c(O)n(CCC)c2ccccc2c1=O	6075978	PPDLELLZXCUEPZ-UHFFFAOYSA-O	386.516	2.890	30	40	GFEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C(C(=O)OCC)=C(C)N2	4292289	XPHRINMJAKVZPL-CQSZACIVSA-N	384.461	2.838	30	40	GFEB	
CCO[C@@H]1N(Cc2ccccc2)C(=O)C(C#N)=NN1c1ccc([N+](=O)[O-])cc1	5243253	KAVIYWFXSBYOBB-LJQANCHMSA-N	379.376	2.643	30	40	GFEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	9110943	NXTRXUFFJMAMTF-UYTDBDHRSA-N	389.766	2.985	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccccc1	19996899	DWYOEGXJDISCSO-HXUWFJFHSA-N	392.455	2.597	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c1	20191977	HJJREANWLCNQNZ-IBGZPJMESA-N	380.444	2.835	30	40	GFEB	
CCN1C[C@@H](C(=O)Nc2cccc(C#Cc3cccc(C(=O)OC)c3)c2)CC1=O	32816523	MIFSKLYPAJTXAP-IBGZPJMESA-N	390.439	2.680	30	40	GFEB	
C=CCNC(=O)C[S@@](=O)CCOc1ccc(Cl)cc1Br	24829305	TUSIOODGPFYMIO-HXUWFJFHSA-N	380.691	2.532	30	40	GFEB	
C=CCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(CCc3cccs3)C2=O)c1C	8273766	GKGPSPZZISLHPW-UHFFFAOYSA-N	399.472	2.569	30	40	GFEB	
N#Cc1ccsc1NC(=O)CNc1ccccc1C(=O)NC[C@@H]1CCCO1	9216624	BDPRGBZASQBQKS-AWEZNQCLSA-N	384.461	2.579	30	40	GFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c(OC)c2)S1	409084787	MXEQRRUTLWISLX-UVTDQMKNSA-N	391.445	2.749	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(N(C)C)cc3)C(=O)NC2=S)cc1	408763238	IIWLAEROZPNCEH-RHLNUJDMSA-N	380.473	2.827	30	40	GFEB	
CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCc3ccccc3)c2C1	13116147	PGNAXMOPNHGCQE-UHFFFAOYSA-N	377.492	2.780	30	40	GFEB	
C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OC)c1O	4472398	SPZKOCLTHFFCIC-RSYJBZMQSA-N	377.418	2.727	30	40	GFEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)C1=O	6300445	WIUIUBZBWFFMKB-UXBLZVDNSA-N	383.179	2.732	30	40	GFEB	
Cc1cc(Br)c(NC(=O)Cn2cnc(C#N)n2)c(Br)c1	12791875	MYQKTUJJVDNREN-UHFFFAOYSA-N	399.046	2.622	30	40	GFEB	
COc1c2c(cc3c1[C@H](C/C(=N/O)c1ccc4c(c1)OCO4)N(C)CC3)OCO2	20111985	KBZQCVQWRVRLLK-HSMAQGNYSA-N	398.415	2.950	30	40	GFEB	biogenic
COc1cn(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N	7600299	KVFHHIZSHMMZRB-CQSZACIVSA-N	390.399	2.937	30	40	GFEB	
C=CCn1c(-c2ccncc2)nn(CN2CCN(c3ccccn3)CC2)c1=S	21554691	UKYBNLSZDBNLKC-UHFFFAOYSA-N	393.520	2.837	30	40	GFEB	
C[C@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ccccc1C#N	23064125	HVJBVPYBFRVOLZ-HNNXBMFYSA-N	391.427	2.865	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314503	ZEOBFFXQIMWBPS-ZFHNCLSMSA-N	379.290	2.615	30	40	GFEB	
COc1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)c([N+](=O)[O-])c1	8398168	JPPZUFIKUUOUIW-MNDPQUGUSA-N	398.335	2.702	30	40	GFEB	
CC(C)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302317	HNRBRXBFSHYDQB-SVQNHAPJSA-N	378.519	2.821	30	40	GFEB	
Cc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)o1	2095343	HAKSUYITDNRWNB-RIDKEVFESA-N	390.443	2.934	30	40	GFEB	biogenic
CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	6263422	UEWPUWJQYSWZEL-INIZCTEOSA-N	383.364	2.573	30	40	GFEB	
CCc1n[nH]c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n1	8707607	DLEODSLAALTIAY-ZDUSSCGKSA-N	388.497	2.567	30	40	GFEB	
Cc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(F)cc3F)c2=O)s1	7554909	IBZROHBDGCAZOA-APSNUPSMSA-N	385.420	2.574	30	40	GFEB	
C=CCNc1nc(CN2C(=O)c3ccccc3C2=O)c(CC(=O)OCC)s1	98086627	MSGFGEWIYALMJF-UHFFFAOYSA-N	385.445	2.643	30	40	GFEB	
CS(=O)(=O)c1cccc(N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c1C#N	95997083	HNTNBTNHIUCCKQ-OAHLLOKOSA-N	383.473	2.817	30	40	GFEB	
CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	218154488	SPOAXLUXUBSBRN-SLFFLAALSA-N	385.441	2.901	30	40	GFEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1	225679013	VIEGFONKAYRMOX-UHFFFAOYSA-N	376.459	2.966	30	40	GFEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4cccn4C)CC3=O)n2)cc1	604419476	AVZWMXQHIWDGJC-UHFFFAOYSA-N	380.473	2.869	30	40	GFEB	
COC[C@@H]1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CN1Cc1cccnc1	1614929077	CIIPRBMVDLNLPX-FQEVSTJZSA-N	396.535	2.995	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1	20150188	LJEKJWMUBDPIMI-IBGZPJMESA-N	391.427	2.968	30	40	GFEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccccc1	100261572	JMCVSEILMAMXQL-APFMSCDFSA-N	383.429	2.975	30	40	GFEB	
CCc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCO)cc1	11916970	KKELCAQJCPBYTL-MRXNPFEDSA-N	386.473	2.893	30	40	GFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1	104308471	RRZDBAABSVQBJL-PYCFMQQDSA-N	382.445	2.623	30	40	GFEB	
N#CCn1c2c(c3ccccc31)CCN([C@@H]1CC(=O)N(c3ccccc3)C1=O)C2	22607632	IRFGPMKEEWPYBR-HXUWFJFHSA-N	384.439	2.855	30	40	GFEB	
CC(=O)N[C@@H](C/C(O)=N/S(=O)(=O)c1cccc(C#N)c1)c1cccs1	48601081	XQNOZZJZRQMFNB-AWEZNQCLSA-N	377.447	2.532	30	40	GFEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NC1CCCC1	20059576	UWSWXJJHGLDIRW-UHFFFAOYSA-N	377.448	2.821	30	40	GFEB	
Cc1cc(N/N=C/c2ccc(Br)cc2)nc(N2CCOCC2)n1	4811656	XBSWOZGSCXEESH-WOJGMQOQSA-N	376.258	2.830	30	40	GFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1cccc(C#N)c1	5813020	YAZJZPZVEFSHCF-ZDUSSCGKSA-N	376.372	2.594	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	19880468	NMWLYUOVLGLMKL-IBGZPJMESA-N	394.427	2.555	30	40	GFEB	
COCc1cc(C)n(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=O)c1C#N	408599357	GMZBQLYPMJAARS-UHFFFAOYSA-N	394.456	2.937	30	40	GFEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225002530	VXWBIIXHVVDSNL-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C=O)cc1	242390279	AICLLSNWTNQVTL-KURKYZTESA-N	375.833	2.997	30	40	GFEB	
C=CCn1c([C@H](O)CC(C)C)nnc1N1CCN(Cc2cccs2)CC1	1121658451	UJAYMODTSMRRSG-QGZVFWFLSA-N	375.542	2.927	30	40	GFEB	
CN(CC(=O)Nc1sccc1C#N)S(=O)(=O)c1ccc(Cl)s1	6880447	CMOZGUWMRCGAEX-UHFFFAOYSA-N	375.884	2.594	30	40	GFEB	
CC/N=C1/S[C@H](CC(=O)Nc2ccccc2C(=O)OCC)C(=O)N1CC	100865881	YBUYHRRKRQILKP-IWHJNQCMSA-N	377.466	2.532	30	40	GFEB	
O=C(C[C@@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1)Nc1ccccc1	101122820	LEHAWVHCWXBGFX-INIZCTEOSA-N	395.846	2.825	30	40	GFEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2)[C@H](C#N)C(=O)N3)cc1	21005785	KGFZQAXZKULVJQ-JKSUJKDBSA-N	387.399	2.746	30	40	GFEB	
C=CCOc1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OC	22002301	BSZLPMSAZDAZKE-UHFFFAOYSA-N	381.384	2.713	30	40	GFEB	
N#Cc1ccc(NC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1	47333789	AKLCPWBHKYVPAJ-UHFFFAOYSA-N	387.443	2.958	30	40	GFEB	
C#Cc1cccc(NS(=O)(=O)c2ccc(Br)c(C(=O)O)c2)c1	24346765	GPVYMGIPISHCBX-UHFFFAOYSA-N	380.219	2.929	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cs1	10071797	WNEAXWXWYXLBRT-SNVBAGLBSA-N	376.394	2.833	30	40	GFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1	10906703	DHFAENCZTXBABV-QGZVFWFLSA-N	379.460	2.821	30	40	GFEB	
CC(C)C[C@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	245263988	BWLQURAEKUFYPV-GUDVDZBRSA-N	380.444	2.967	30	40	GFEB	
CC(C)CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1	15396027	GIJLORGQAHBGFZ-UHFFFAOYSA-N	385.489	2.916	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2C1=O	3525631	QINIPJAYCURUBM-UHFFFAOYSA-N	398.802	2.918	30	40	GFEB	
COC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)c1C	689296	SCMMLTOBZPFSRD-UHFFFAOYSA-N	390.417	2.993	30	40	GFEB	
CN(C/C(O)=N/S(=O)(=O)c1ccc(Cl)s1)C(=O)c1cccs1	48461227	VPTIFSIOYVLPQO-UHFFFAOYSA-N	378.884	2.880	30	40	GFEB	
CCO[C@H]1N(Cc2ccccc2)C(=O)C(C#N)=NN1c1ccc([N+](=O)[O-])cc1	5243255	KAVIYWFXSBYOBB-IBGZPJMESA-N	379.376	2.643	30	40	GFEB	
CC(=O)Nc1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1	13943258	YFVBNACJXVOCRT-HEHNFIMWSA-N	380.364	2.744	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	408535638	OIOQJQUGKSDCPU-KRWDZBQOSA-N	393.399	2.773	30	40	GFEB	
Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	7756377	ZDWIDEYUEBAQKA-UHFFFAOYSA-N	383.473	2.906	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3C)o2)C(=O)NC1=S	408903124	POVRTLVBSVGRQZ-XNTDXEJSSA-N	396.424	2.766	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C	32507163	OVOGMWCJRPZQPC-SHRMWOLDSA-N	380.535	2.951	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	36638644	VDPUMMUKWQDXRV-DOWBCWJZSA-N	388.461	2.612	30	40	GFEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(N)C#N)cc1	218224848	WFHCHTYGPGKCMG-ZACQAIPSSA-N	391.290	2.918	30	40	GFEB	
CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1OC	226045929	OETJKEDXDIJJET-UHFFFAOYSA-N	387.461	2.702	30	40	GFEB	
Cc1noc(CCCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)n1	604419182	CYEHGZNPVPIDRY-UHFFFAOYSA-N	381.461	2.646	30	40	GFEB	
C=C[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(C)cn23)n(C)c1=O	5076207	RXKPHOBCRDOVHO-ZDUSSCGKSA-N	393.447	2.593	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3)cc2C1=O	5569591	ZGXYOYIZAVLNCC-CYBMUJFWSA-N	378.384	2.653	30	40	GFEB	
C=CCN(c1ccc(C(=O)N(C)Cc2ccc(OC)cc2)cc1)S(C)(=O)=O	7871839	PEPADLXAGXGVSR-UHFFFAOYSA-N	388.489	2.919	30	40	GFEB	
C=CCNC(=O)c1c(N)n(-c2ccc(C(=O)O)cc2)c2nc3ccccc3nc12	2237650	WHTYSSDQEKPVQU-UHFFFAOYSA-N	387.399	2.770	30	40	GFEB	
C=CCN(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1cccs1	3425969	LYALRBCCKMIRKA-UHFFFAOYSA-N	376.503	2.904	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)cs1	5040232	YJLGXQPDAOCXHX-UHFFFAOYSA-N	385.405	2.587	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccn1	5799466	CJTGXMCAUGUEHI-LFVOPCPISA-N	379.460	2.845	30	40	GFEB	
COc1ccccc1-c1noc(CN/C=C2/C(=O)Oc3ccccc3C2=O)n1	1547201136	XBVBMKPVEZWSSU-GXDHUFHOSA-N	377.356	2.521	30	40	GFEB	
C=CCN1C[C@H](C(=O)NCCCN(C)C)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21	38496027	JJTHJEHDIBAMMM-LMNJBCLMSA-N	380.536	2.752	30	40	GFEB	
CCOC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1	252516458	SPOAXLUXUBSBRN-XUVXKRRUSA-N	385.441	2.901	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)[C@H](O)C[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C	958322886	OOXYZWRLZYABQX-SQIZXSEQSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C[C@H]2C=CC[C@@H]12	38374064	WRWBGCBVPYSDAY-DHTPODPVSA-N	378.454	2.989	30	40	GFEB	
C=CCn1c(S[C@H](C)C(=O)NC2CC2)nnc1[C@@H]1COc2ccccc2O1	6910583	COFCLQQRPVZMFG-WBMJQRKESA-N	386.477	2.736	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@H]2c2ccc(Cl)cc2)cc1	102883091	JVJZNRBLWJSIDW-HVESIFNPSA-N	387.819	2.763	30	40	GFEB	
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCC(N)=O	408931877	RMEDMWTYMXVXSR-OEAKJJBVSA-N	383.448	2.537	30	40	GFEB	
CC/N=C1\S[C@H](CC(=O)Nc2ccccc2C(=O)OCC)C(=O)N1CC	16192979	YBUYHRRKRQILKP-ORIGZDJFSA-N	377.466	2.532	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc([C@H]3C[C@@H]3C)o2)cc1	69483891	ASKBOFCUWJBILF-KSSFIOAISA-N	386.473	2.587	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCC(c3n[nH]c4nccnc34)CC2)cc1OC	12228479	KSYPFGZPXSCVKG-UHFFFAOYSA-N	393.447	2.946	30	40	GFEB	
Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)o1	20219220	KYHHZZPBYALQCR-HNNXBMFYSA-N	389.477	2.801	30	40	GFEB	
COC(=O)C1=CC(=O)[C@@H](C(=O)Nc2ccc(OC)cc2)[C@H](c2ccccc2)O1	1623994	UNRNOOANIVAJPP-MOPGFXCFSA-N	381.384	2.647	30	40	GFEB	
N#Cc1ccsc1NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O	5289274	DPTJGBYGOYERHS-CYBMUJFWSA-N	387.442	2.605	30	40	GFEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	409238315	MRXYUXXXNXICAC-FYJGNVAPSA-N	383.404	2.891	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	32504736	WRNCAIWTDYIJEF-WMEZAZGNSA-N	380.535	2.720	30	40	GFEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3snnc3C)c2C#N)C1	38805948	YHKMVOCRASCRMA-UHFFFAOYSA-N	377.451	2.547	30	40	GFEB	
COc1ccc(CCC(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cc1	1889148756	XSMNPXZHMLIQBA-QUCCMNQESA-N	376.460	2.632	30	40	GFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1ccccc1	33045629	YLTRDDWNDSWVMJ-LDADJPATSA-N	376.507	2.566	30	40	GFEB	
Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O	8684952	SAXMDQLARRONQT-FZMZJTMJSA-N	381.885	2.744	30	40	GFEB	
CC(C)CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1cccc(C#N)c1	12734434	DXZOETFUOBJTJR-UHFFFAOYSA-N	385.489	2.916	30	40	GFEB	
C=CCc1ccc(OC[C@H](O)Cn2c(C)nc3ccccc3c2=O)c(OC)c1	31560828	YNXXTUUIHVZGAH-QGZVFWFLSA-N	380.444	2.882	30	40	GFEB	
N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2cc(Br)cs2)C1	225486991	LJHCXYJZWIXFNY-LLVKDONJSA-N	393.266	2.856	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@](O)(c1cccs1)C1CC1	77099544	IYARGTTZFGPVFM-SFHVURJKSA-N	389.864	2.626	30	40	GFEB	
Cc1nn(C)cc1-c1cc(C(F)F)nc(N/N=C/c2c(C)nn(C)c2F)n1	252484819	GIQYRTVINUEHHQ-CGOBSMCZSA-N	378.362	2.750	30	40	GFEB	
N#Cc1ccc(C2(NC(=O)Nc3cnc4c(c3)COCC4)CCOCC2)cc1	599775106	XRKOSCZXGOUTHN-UHFFFAOYSA-N	378.432	2.853	30	40	GFEB	
CN(c1ncc(Cl)cn1)C1CCN(c2nc3c(cc2C#N)COCC3)CC1	1889093034	FXWZEOSFLKFPSU-UHFFFAOYSA-N	384.871	2.575	30	40	GFEB	
COc1cc(/C=N\NC(=N)N)cc(Br)c1OCc1ccccc1F	33362289	AYOOHQZILYGILI-WNFQYIGGSA-N	395.232	2.993	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1	12547216	LFYVXRCOQIMEKP-OAHLLOKOSA-N	389.459	2.859	30	40	GFEB	
O=C(CCC(=O)c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12615739	XZJTVWULMUDFCH-UHFFFAOYSA-N	399.472	2.759	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCCC3)nnc12	3590571	BWMCZQCRIGSCCD-UHFFFAOYSA-N	397.504	2.771	30	40	GFEB	
Cc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	4192538	TYMSGMVPYCGQGL-GPASRXLFSA-N	386.498	2.910	30	40	GFEB	
COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1Cn1cc([N+](=O)[O-])cn1	4598841	DVQCMVVPFJRFAG-AWQFTUOYSA-N	395.375	2.992	30	40	GFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC(C)C	409410088	YSSHMDWNHQPKAN-DFEHZGFQSA-N	384.432	2.632	30	40	GFEB	
C=CCN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@]2(C)NC(=O)c2ccccc21	72341887	SMPGFUGUDVXGBJ-CVDCTZTESA-N	375.472	2.840	30	40	GFEB	
N#CC1(C(=O)N2C[C@@H]3C[C@@H](COc4cncc(Cl)c4)O[C@@H]3C2)CCCC1	1565554336	OWLCWKRHIXOXFM-RRQGHBQHSA-N	375.856	2.814	30	40	GFEB	
Cn1c(Oc2ccccc2/N=C/c2cc(Cl)ccc2O)cc(=O)n(C)c1=O	100261935	DWLFXRAPXKEDFS-SRZZPIQSSA-N	385.807	2.986	30	40	GFEB	
N#Cc1c(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCCC2	101054933	FITJRFXAWYOENP-YDOWWZDFSA-N	395.484	2.634	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)C[C@H]3OC(=O)c4ccccc43)CC2)cc1	24631587	IQZHNHQFEJPBLO-HXUWFJFHSA-N	375.428	2.504	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cccc(Cl)c2)cc1	12749084	ZJXNUUPXMUBGPF-ZDUSSCGKSA-N	376.865	2.743	30	40	GFEB	
N#CCSc1ccccc1C(=O)OCc1nc(N)n/c(=N\c2ccccc2)[nH]1	8734863	SKCXRFYHQIZJHP-UHFFFAOYSA-N	392.444	2.592	30	40	GFEB	
C=CCn1c(SC[C@@H](O)COc2cccc([N+](=O)[O-])c2)nnc1C1CC1	14202097	XZAQTJOPHPCCKQ-AWEZNQCLSA-N	376.438	2.782	30	40	GFEB	
CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	4866958	VXXSSODKNLNCPH-QGOAFFKASA-N	376.438	2.753	30	40	GFEB	
CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc21	225843055	CCCNMYNDJLXDJX-UHFFFAOYSA-N	381.457	2.816	30	40	GFEB	
N#Cc1cc(F)ccc1CN1CCC[C@]12CCCN(C(=O)C1CC(O)C1)CC2	2056226308	PBUPXKOAYAHHPX-QVHXHXEWSA-N	385.483	2.815	30	40	GFEB	
N#CCCN(CCC#N)c1nc(-c2ccccc2)nc(N(CCC#N)CCC#N)n1	1600179	XQMJOYICGAWAAN-UHFFFAOYSA-N	399.462	2.806	30	40	GFEB	
C=CCOc1c(Br)cc([C@H]2CC(=O)Nc3ncnn32)cc1OCC	6892291	HYWFWAVWTDKPGJ-GFCCVEGCSA-N	393.241	2.936	30	40	GFEB	
COC(=O)[C@H](C#N)c1nc2ccccc2[nH]/c1=N\CCCN1CCCC[C@@H]1C	12528473	TYMYNMIHHIMPRS-JKSUJKDBSA-N	381.480	2.508	30	40	GFEB	
CCOC(=O)c1sc2nc(COC(=O)c3ccc(C#N)cc3)[nH]c(=O)c2c1C	3268405	UYXHIUQHFZNQQY-UHFFFAOYSA-N	397.412	2.698	30	40	GFEB	
COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)cc1NC(C)=O	10514943	XTWUYBIJILDAQJ-UHFFFAOYSA-N	379.825	2.979	30	40	GFEB	
O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)Nc1ccccc1	3530231	MKGMUNWXNMJONZ-DHZHZOJOSA-N	384.354	2.525	30	40	GFEB	
COc1cccc(-c2nc(C#N)c(N3CCN(CCc4ccccn4)CC3)o2)c1	96346489	MRQQUBRDALOEBV-UHFFFAOYSA-N	389.459	2.982	30	40	GFEB	
N#C[C@]1(CO)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218177083	OKGXCIGHOWCSKF-OKZBNKHCSA-N	391.832	2.511	30	40	GFEB	
O=C1Nc2ccccc2/C1=N/N=C1\NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S1	4577870	BKAROPYTKTTWCN-NTEUORMPSA-N	393.384	2.511	30	40	GFEB	
COc1ccc(CCC(=O)N2CC[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cc1	1889148757	XSMNPXZHMLIQBA-UYAOXDASSA-N	376.460	2.632	30	40	GFEB	
C=CCn1c(S)nc2cc(C(=O)Nn3cnc4ccccc43)ccc2c1=O	28813885	UWBNYURPCWSXGK-UHFFFAOYSA-N	377.429	2.605	30	40	GFEB	
COc1cc2cc(C#N)c(SCC(=O)NC[C@@H]3CCCO3)nc2cc1OC	1355231	LOQLDUUGRHMUGV-AWEZNQCLSA-N	387.461	2.511	30	40	GFEB	
CN(C)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3CCC1=CCCCC1	23424622	ZOVJXSIDUKYQAD-UHFFFAOYSA-N	391.479	2.511	30	40	GFEB	
COc1ccccc1[C@H]1C[C@@H]1C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1	107023285	VGFODWDUTHEJOB-CABCVRRESA-N	390.848	2.829	30	40	GFEB	
COc1ccc(N2C(=O)CS/C2=N/S(=O)(=O)c2ccc(F)cc2)cc1	100975263	REYUVCLRZOMDHU-FBMGVBCBSA-N	380.422	2.659	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1ccc(F)cc1	8751039	HUQNEMRRPQTCTR-NRFANRHFSA-N	379.391	2.929	30	40	GFEB	
COCc1cc(C)n(CC(=O)Nc2cccc(Br)c2)c(=O)c1C#N	409373444	SXQPGECJNNUOOB-UHFFFAOYSA-N	390.237	2.576	30	40	GFEB	
Oc1c(Cl)cc(Cl)cc1/C=N\Nc1ncc(F)c(N2CCOCC2)n1	98087033	GMLGUPDHGWEOAU-SCDVKCJHSA-N	386.214	2.911	30	40	GFEB	
N#CC1=c2/c(=C/c3cccs3)c(N)c(C#N)n2C(=O)[C@@H](c2cccs2)S1	4517252	AYOWMZYLLLHKRE-VDZSZVPASA-N	394.506	2.654	30	40	GFEB	
C=CCNC(=O)CSc1nnc(N2CCC(C)CC2)n1Cc1ccco1	11541690	AHUZINUWMYWULD-UHFFFAOYSA-N	375.498	2.550	30	40	GFEB	
COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)C=C(C)C(=O)[C@@H]12	2570575	WCXLDIKGIMLPAB-YPLRWFEVSA-N	386.058	2.978	30	40	GFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	11907301	XXAYDFBLMGPRAH-INGRWJPNSA-N	390.889	2.881	30	40	GFEB	
CN1/C(=C\C(=O)COc2ccc(-n3cnnn3)cc2)C(C)(C)c2ccccc21	23016405	KXVRIDLREZJVDL-NDENLUEZSA-N	375.432	2.922	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cs1	10071796	WNEAXWXWYXLBRT-JTQLQIEISA-N	376.394	2.833	30	40	GFEB	
C=C[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)cn23)n(C)c1=O	8657371	SQVOUHFRRUOLGS-AWEZNQCLSA-N	377.448	2.811	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5375088	SXEDJOBHAVENOG-OFXSGMSSSA-N	386.926	2.988	30	40	GFEB	
Cn1c(=O)/c(=C/c2c(Cl)cccc2Cl)s/c1=C(\C#N)C(=O)C(C)(C)C	96851430	WYKSWHOTMXNBLB-LIMRVZKQSA-N	395.311	2.872	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1	19973838	IQNWTXPZLCYXDC-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
Cc1[nH]c(=O)nc(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1C#N	32776376	WWWFNGRMTYENMU-JSFDKUKPSA-N	386.521	2.763	30	40	GFEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	225083051	MAGBIOCGEVXWIR-UHFFFAOYSA-N	386.429	2.706	30	40	GFEB	
N#Cc1cn(C(=O)c2ccc(COc3ccccc3Br)o2)nc1N	2739564	MPOCZKRCCQDDEQ-UHFFFAOYSA-N	387.193	2.960	30	40	GFEB	
N#Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1	28466970	NYWHQALDXIKBLQ-VKJFTORMSA-N	389.333	2.662	30	40	GFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	100937428	RGRZHXZUVXLRCU-GGNAOWBESA-N	386.926	2.737	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505576	UTEAOJJJUDDSCO-MHXCMXBESA-N	388.461	2.612	30	40	GFEB	
Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nc2c1CCC2	408582980	QHSWCOQTGJJEND-UHFFFAOYSA-N	399.545	2.926	30	40	GFEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)O)cc1	218116963	MTSVWAYKMODKHD-NUJGCVRESA-N	391.832	2.883	30	40	GFEB	
N#Cc1ccc(Oc2cccc(NC(=O)N3CC[C@H](N4CCNCC4)C3)c2)cc1	582474354	RQJHVTQBUXIXAC-IBGZPJMESA-N	391.475	2.862	30	40	GFEB	
COC(=O)C[C@@H](/N=C(\O)c1cccc(CS(C)(=O)=O)c1)c1ccc(F)cc1	40158738	GRFLRLZESPKJAX-QGZVFWFLSA-N	393.436	2.979	30	40	GFEB	
Cc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	100907663	ADZUGQMTDXPMIP-CMQBPOAVSA-N	386.498	2.910	30	40	GFEB	
N#C[C@@H](C(=O)c1cc(C2CC2)[nH]n1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3	48817583	SCNUFYXEANWXMB-NSHDSACASA-N	379.445	2.954	30	40	GFEB	
O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1cccc2ccccc12	13132641	NIICOVPQPNZYGU-PBHICJAKSA-N	383.473	2.935	30	40	GFEB	
COC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)cc1	13777370	MNUFLCVWFWSIOV-UHFFFAOYSA-O	376.436	2.814	30	40	GFEB	
C=CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cccs1	6602279	CZNMHBJBCMRXOV-UHFFFAOYSA-N	376.503	2.510	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccncc1	6785211	OTMAZECDBJCPNA-GROYHEBESA-N	385.489	2.907	30	40	GFEB	
C[C@@H](NC(=O)CCC(=O)OCC(=O)Nc1ccc(CC#N)cc1)c1ccccc1	89905581	ZLIKYLFDFAQDQJ-MRXNPFEDSA-N	393.443	2.892	30	40	GFEB	
C=CCNC(=O)c1ccc(CN(CC)S(=O)(=O)c2ccc(OC)cc2)cc1	224463659	HSRPKIILSRKNHH-UHFFFAOYSA-N	388.489	2.822	30	40	GFEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)c1	18044347	GTBNOISDTPIMEO-GOSISDBHSA-N	378.384	2.806	30	40	GFEB	
COc1cc2c(cc1OC)CN(CCNc1ccc(C#N)cc1[N+](=O)[O-])CC2	40155591	IFCBKJKBAONZSB-UHFFFAOYSA-N	382.420	2.954	30	40	GFEB	
CCN(C[C@H](C)C#N)C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1	50219743	JSTRGLJBENPKNE-SNVBAGLBSA-N	398.213	2.522	30	40	GFEB	
COC(=O)c1ccc(NCC2=C(Br)C(=O)C=CC2=O)cc1Cl	1650442	NCTUOWCNQBZFKG-UHFFFAOYSA-N	384.613	2.896	30	40	GFEB	
CCOC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	4738562	FQWGGIMTNJDSTH-RSFOSLOZSA-N	397.362	2.604	30	40	GFEB	
CC(C)(C)OC(=O)N1CCn2nc(NC(=O)c3cc(C#N)ccc3F)cc2C1	1538732464	KNHJWZBPWHJUQI-UHFFFAOYSA-N	385.399	2.897	30	40	GFEB	
Cn1ccc(-c2noc(C3CN(c4ccc(Br)cc4C#N)C3)n2)n1	585138411	NSAKYTNEBUFHBC-UHFFFAOYSA-N	385.225	2.708	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccccc1	104249427	UDFVIAOHEZILBD-LFVOPCPISA-N	388.427	2.790	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCOc1cccc(Cl)c1	40113552	IDYCAYKFEPOWOC-UHFFFAOYSA-N	397.866	2.999	30	40	GFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)s1	102537902	HVTQUFCJWXLBQN-IDTYTIONSA-N	389.477	2.726	30	40	GFEB	
C=CCN1C(=O)[C@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21	4553724	WZRITFDTGSGGII-PYHFOVLWSA-N	377.396	2.808	30	40	GFEB	
C=CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1	8129999	KBICWLGKIHKNIX-UHFFFAOYSA-N	391.537	2.936	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(N)=O)c(OC)c2)SC1=S	96924829	MHLGLZAWEACVMD-KPKJPENVSA-N	398.893	2.600	30	40	GFEB	
COc1ccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	39935298	FQTOWJVTEANBMQ-UHFFFAOYSA-N	378.476	2.713	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	32635447	DBVSDCNWSSHTSM-RRPOTLQVSA-N	384.498	2.782	30	40	GFEB	
C=CCN(CC(=O)N[C@@H]1CCCC[C@H]1C)S(=O)(=O)c1ccc(OC)cc1	36858707	NFPBHXWEYUOXQK-CRAIPNDOSA-N	380.510	2.567	30	40	GFEB	
CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)Nc1cccc(C#N)c1	8115093	AHVCLRGFANLDBK-GOSISDBHSA-N	383.473	2.814	30	40	GFEB	
C=CCN(C(=O)CN1C(=O)COc2ccccc21)c1nc2c(s1)CCCC2	15968896	VTHNJYSFKYCXBV-UHFFFAOYSA-N	383.473	2.967	30	40	GFEB	
O=C(NCC#Cc1ccccc1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1	32795939	IMGCAWJQKGPVJW-INIZCTEOSA-N	397.272	2.970	30	40	GFEB	
C=CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nnc1C1CC1	23806093	IHUFRXXYWQXAQU-UHFFFAOYSA-N	399.476	2.888	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301934	HZOOHBNKUQOLLA-SMXHQDLGSA-N	380.535	2.638	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2ccnn2C2CCCC2)cs1	10071751	QEVMXLRGVSEMHM-UHFFFAOYSA-N	375.454	2.848	30	40	GFEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2cccc(Cl)c2C)[nH]c1=O	20503608	VFUXZZXZVFGKSP-UHFFFAOYSA-N	391.859	2.594	30	40	GFEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1c(F)cccc1F)OCO3	35311939	WPYLZPRLQCQLPT-UHFFFAOYSA-N	396.353	2.955	30	40	GFEB	
CCn1nccc1/C=N\c1ccccc1/N=C(\C)c1c(O)[nH]c(=O)sc1=O	36621344	LVCFNFACCNXXLV-AAPAKSDASA-N	383.433	2.610	30	40	GFEB	
N#CCSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccccc1	2971561	SLEAZKCQARLZQD-UHFFFAOYSA-N	392.484	2.897	30	40	GFEB	
N#Cc1ccsc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	10756284	ZMKKPPZEAPGZEO-LBPRGKRZSA-N	381.504	2.721	30	40	GFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1	102717071	UKDCVIWCFKMZDL-GHNGSUTGSA-N	384.432	2.662	30	40	GFEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(CC)cccc1CC	101317175	BHKRESYMCWOHLR-MNGLYYNBSA-N	380.535	2.823	30	40	GFEB	
C#CCOc1c(Cl)cc(CNC[C@@H]2CN(CC(C)C)CCO2)cc1OC	25365126	YXRFFJHORJXMNO-QGZVFWFLSA-N	380.916	2.807	30	40	GFEB	
C=CCN(CCc1ccccc1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1	58174814	NKLHXIWCNYOONM-UHFFFAOYSA-N	379.503	2.510	30	40	GFEB	
C#CCN1CCC(C(=O)Nc2cc3c(cc2Br)OCCO3)CC1	58203335	XWFSYFLJIICXKD-UHFFFAOYSA-N	379.254	2.504	30	40	GFEB	
C=CCc1cc(C)ccc1OC[C@@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	2151905	NMHNTFQSXJSKNO-NRSPTQNISA-N	394.515	2.744	30	40	GFEB	biogenic
COc1cc(/C=N/NC(=S)NC2CCCCC2)cc(OC)c1OC(C)=O	3322703	BUARROXZLLWFEO-YBFXNURJSA-N	379.482	2.760	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)cc1	12765974	UQZASFIMRVWHTK-LBPRGKRZSA-N	380.416	2.920	30	40	GFEB	
CCc1ccc([C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2cccc(F)c2)cc1	12781921	SXADZVQRFLOMTJ-LJQANCHMSA-N	392.434	2.859	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c1	6623208	IMVULYCTHQBTCI-UHFFFAOYSA-N	381.413	2.882	30	40	GFEB	
CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)NC1=S	409391801	LKZUFMHDZOMPDJ-LICLKQGHSA-N	378.457	2.612	30	40	GFEB	
Cc1cc(C)n(-c2cc(N3CCN(Cc4ccc(C#N)cc4)CC3)nc(C)n2)n1	1889191821	VNSPCWMGCSNYAY-UHFFFAOYSA-N	387.491	2.781	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccc(OC)c2)N2NN=NC2=N1	1417459	MINCTYVMNZSGII-QGZVFWFLSA-N	391.387	2.603	30	40	GFEB	
COC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1	7985439	XNSAGWJHMUYUQO-IINYFYTJSA-N	399.900	2.608	30	40	GFEB	
N#Cc1nc(COc2cccc(Cl)c2)oc1NCCCN1CCOCC1	20436924	DYCGSSKRJBWIEF-UHFFFAOYSA-N	376.844	2.913	30	40	GFEB	
COC(=O)c1cc(CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)ccc1OC	12797213	FBVXNHAEXRSYRN-UHFFFAOYSA-N	393.399	2.976	30	40	GFEB	
COc1cccc(NC(=S)N/C(N)=N\c2nc(C)c3cc(OC)ccc3n2)c1	17194982	PKSKFVDQFBSYTP-UHFFFAOYSA-N	396.476	2.888	30	40	GFEB	
CNC(=S)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1	4511143	OTTKDMDHLCOYBL-KEBDBYFISA-N	377.853	2.996	30	40	GFEB	
CCOc1cc(/C=N/CCNS(=O)(=O)c2ccc(C)cc2)ccc1OC	9226773	SEPFBRUTDBZXKY-XSFVSMFZSA-N	376.478	2.800	30	40	GFEB	
CC(C)(C)OC(=O)NC1(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)COC1	953092443	NAJJKLOXQXTUHJ-UHFFFAOYSA-N	375.274	2.736	30	40	GFEB	
N#Cc1ccc(-n2c(SCC(=O)NCC3CC3)nc3ccccc3c2=O)cc1	28501284	PZKUYHMMUGJTGJ-UHFFFAOYSA-N	390.468	2.876	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1	19938511	ZGKQQCHFZNIMHW-GOSISDBHSA-N	383.423	2.751	30	40	GFEB	
N#C/N=C(/Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	113480362	ZVTJPQNKBWYGHL-OAHLLOKOSA-N	394.412	2.699	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(F)cc2)cc1	15920072	UHXGQIKRGYFEMY-SFHVURJKSA-N	385.391	2.795	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315324	HTDSGLBLFRDTQN-BOJWAVRLSA-N	398.525	2.511	30	40	GFEB	
COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC	812733	GGKKHWYQWVFJRA-UHFFFAOYSA-N	386.429	2.921	30	40	GFEB	
C=CCOc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1OC	27443053	IHKRJQRYUZJKJI-UHFFFAOYSA-N	387.407	2.915	30	40	GFEB	
C=CCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)cc1	17194763	RMTFYSHYYOVROZ-WSDLNYQXSA-N	390.399	2.627	30	40	GFEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21	4543417	YWPFMZODKFMPCW-KRWDZBQOSA-N	390.258	2.951	30	40	GFEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)ccc1O)[C@H]1C=C[C@H]2C12CC2	408722369	HTVRLEKXQHTRMW-KCFVDNPKSA-N	387.233	2.686	30	40	GFEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1	408531230	GNWHYWVASQBYNZ-HNNXBMFYSA-N	381.388	2.614	30	40	GFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(O)c2)cc1	102542344	MXYBFHIIRXPHOO-LFVOPCPISA-N	397.427	2.859	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309146	IZZGWLPLLXGXDT-SVQNHAPJSA-N	396.534	2.733	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(C)c(C)n23)n(C)c1=O	12374138	HATMURYLNUWKGS-UHFFFAOYSA-N	377.448	2.640	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(CCC#N)Cc1ccco1	58277993	BICFTNGQSUMGLV-UHFFFAOYSA-N	376.420	2.686	30	40	GFEB	
N#C[C@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1	2265266	LSTQBCLFJHIIGJ-INIZCTEOSA-N	380.448	2.949	30	40	GFEB	
C#C[C@](C)(CC)NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl	4751421	RTWQXGGJRYSRML-MRXNPFEDSA-N	389.304	2.966	30	40	GFEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccccc3)S2)cc1	9358614	TYZOUJSAJZIEJG-DORSJAEJSA-N	382.445	2.646	30	40	GFEB	
COc1cc(OC)cc(N2CC[C@@H](N(C)C[C@H](O)c3ccc(C#N)cc3)C2)c1	89340145	COTHDHSNQQKCGM-GCJKJVERSA-N	381.476	2.820	30	40	GFEB	
CC/N=C1/S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1CC	408931553	NBSCVKSYHQRZBC-IRYZSLSISA-N	390.465	2.744	30	40	GFEB	
N#CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F	408564162	VGRXBUPVFMDTFD-LBPRGKRZSA-N	376.132	2.550	30	40	GFEB	
CN1C(=O)C(/C(N)=N\OCc2ccc(SC(F)F)cc2)=C(N)C12CCCC2	64552012	OBBMMNYMTVMCGO-UHFFFAOYSA-N	396.463	2.788	30	40	GFEB	
CC[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(CC)C1=O	4538053	QEJBOLUDWMSODL-VJSMGTLGSA-N	391.312	2.868	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318212	DXVJTKISPVWSDW-SMXHQDLGSA-N	380.535	2.951	30	40	GFEB	
CC/N=C1\S[C@@H](CC(=O)Nc2ccccc2C(=O)OCC)C(=O)N1CC	16192976	YBUYHRRKRQILKP-JGWKNBOWSA-N	377.466	2.532	30	40	GFEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1	6049459	HIUVQLZUVGDGJU-ZIAGYGMSSA-N	389.521	2.958	30	40	GFEB	
COc1cc(/C=C/C(=O)NC[C@H]2COc3ccccc3O2)ccc1OCC#N	6260928	FCPKPIANGPGMOB-DYLHUKMJSA-N	380.400	2.567	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC)cc1	6316136	VIEMDKSRUMXWTB-UHFFFAOYSA-N	388.445	2.580	30	40	GFEB	
COc1ccc(OCC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc1	14157691	QJSCXWMARGGOFK-FQEVSTJZSA-N	383.423	2.622	30	40	GFEB	
Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	19287483	IORDSNPXSLAMGX-UHFFFAOYSA-N	380.448	2.668	30	40	GFEB	
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(Cl)c1O	226346262	KNXNPAMPTIIXOG-XABMSVELSA-N	386.835	2.831	30	40	GFEB	
COc1ccc2c(c1OC)C(=O)O[C@H]2C/C(=N/NC(N)=S)c1ccccc1	5918500	ARKTXRWLFSNKQK-MNAFEPAFSA-N	385.445	2.543	30	40	GFEB	
C/C(=N\NC(=S)NNC(=S)N1CCCc2ccccc21)c1ccccn1	16940691	JNBOUSQWJHRUDU-DEDYPNTBSA-N	384.534	2.512	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)c1	5988170	BIXDKOUUQSVMSC-QGZVFWFLSA-N	387.819	2.919	30	40	GFEB	
COC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(\C)Cl)cc1)C(F)(F)F	100274276	DBWBCXKDTBZQQT-UJHWAJGWSA-N	382.722	2.755	30	40	GFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccccc2C)c1	21964173	TVLIDBZZZLMJHG-UHFFFAOYSA-N	388.489	2.610	30	40	GFEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](C)C(=O)OC)c(=O)oc2c1	62001545	AZAKLVDSGJRNOJ-AWEZNQCLSA-N	387.432	2.667	30	40	GFEB	biogenic
COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F	4548673	NGFLFOXCGLOCIW-OAHLLOKOSA-N	389.399	2.868	30	40	GFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cccc(C(F)(F)F)c1)N2	7713249	NPWIQKQEHIFSNE-XFXZXTDPSA-N	379.338	2.625	30	40	GFEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N	11460686	IQCHACWOAZNUHZ-UHFFFAOYSA-N	395.440	2.878	30	40	GFEB	
CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)cc(Cl)c1OCC(=O)OC	100224637	IXCDSPGGTBAIIE-UGWNOKQLSA-N	398.868	2.822	30	40	GFEB	
O=S(=O)(/N=C(\O)c1ccc2c(c1)OCO2)c1ccccc1Br	48609396	QCTMRJPTYZHTBR-UHFFFAOYSA-N	384.207	2.871	30	40	GFEB	
Cc1ccc(NC(=O)CN(C)CC(=O)N(CCC#N)c2ccc(F)cc2)cc1	13096103	JMKYJHBNSOKSJY-UHFFFAOYSA-N	382.439	2.951	30	40	GFEB	
C=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3C)n2)cs1	4541334	REZRWUNIBQMRGK-UHFFFAOYSA-N	397.464	2.917	30	40	GFEB	
Cc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)n2)cc1	8723721	KDEFDFKOAAXOJY-NRFANRHFSA-N	387.399	2.884	30	40	GFEB	
Cc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)n2)cc1	8723720	KDEFDFKOAAXOJY-OAQYLSRUSA-N	387.399	2.884	30	40	GFEB	
C/C(=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccco1	34688705	NKVOCCJCDWLBJZ-ATVHPVEESA-N	378.410	2.808	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1	409404606	DYFKAKZZFQRKBL-DSIZOQBWSA-N	376.372	2.527	30	40	GFEB	
COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)O)cc1	218116892	MTSVWAYKMODKHD-BQFCYCMXSA-N	391.832	2.883	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(c2cccnc2)CC1	225657007	OXGYGODBZQXCSC-UHFFFAOYSA-N	397.866	2.578	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@@H]2C)n(C[C@@H]2CCCO2)c1C	57270868	XQTMARGLDPGOEW-ROUUACIJSA-N	395.507	2.972	30	40	GFEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cccc([N+](=O)[O-])c2)C3=O)CC1	20533476	XJIXEXBQQWUYOK-UNOMPAQXSA-N	395.415	2.664	30	40	GFEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCCN1CCCCC1	20112039	GNGIVEBRQHHLDI-HBDZGWBTSA-N	376.541	2.589	30	40	GFEB	biogenic
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	102861960	DDPJSEPCYVOBDE-LFVOPCPISA-N	379.460	2.763	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)c1	12936802	CZCUYFNNOMLUPR-UHFFFAOYSA-N	395.484	2.804	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N2NN=NC2=N1	4753891	SCVYXLGCJAQXGM-MRXNPFEDSA-N	379.351	2.734	30	40	GFEB	
C/C(=N\OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2	5692444	NZFLWHAKNOJMBV-HAVVHWLPSA-N	395.459	2.547	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=S	409250315	XACZFANYEJDABE-AVMBBCFPSA-N	379.459	2.934	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	36638634	GVJQDUCQYWDYTF-VIOBMPLLSA-N	396.534	2.733	30	40	GFEB	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@]2(C)C1=O	256501566	IOSXSVZRTUWBHC-LKALABAFSA-N	388.460	2.819	30	40	GFEB	endogenous,in-man
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1	15738855	VQLFJFNIAGOBDU-UHFFFAOYSA-N	399.472	2.606	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCCOC2CCCCC2)cc1	11356282	PCTYUZQLULTUFS-UHFFFAOYSA-N	380.510	2.620	30	40	GFEB	
CCOC(=O)Cn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O	28114800	ZGRIKAONGXAIFH-JTQLQIEISA-N	388.836	2.725	30	40	GFEB	
C#CCN(Cc1ccc(C)cc1)C(=O)c1ccc2c(=O)n(C)c(S)nc2c1	103817581	ZKTJXFXLJHOHTK-UHFFFAOYSA-N	377.469	2.806	30	40	GFEB	
O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc(C#Cc2ccccn2)c1	12522539	HNSIJMLWJIZVBB-UHFFFAOYSA-N	381.391	2.716	30	40	GFEB	
N#C[C@@H](Cc1ccccc1)NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2	58166624	UCQPXZQHMDOQKE-LIPMQLJGSA-N	379.504	2.960	30	40	GFEB	
C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NC1(C#N)CCCCC1	9074997	AFXMFIGCCDBWGH-LBPRGKRZSA-N	387.461	2.619	30	40	GFEB	
CCC(=O)c1ccc(OCC(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1	6029429	KGCBKKIBIWPKGP-UHFFFAOYSA-N	386.448	2.886	30	40	GFEB	
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)[C@H](C#N)C1	79019154	UIMIJIRTPYTVHA-MRXNPFEDSA-N	399.426	2.596	30	40	GFEB	
Cc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40396976	YIZOMKWKZUOLQW-OAHLLOKOSA-N	398.419	2.714	30	40	GFEB	
COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCC(=O)O)c(OC)c1)C2	85876585	XMPQPLOKYPSCTI-NSIKDUERSA-N	384.384	2.998	30	40	GFEB	biogenic
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2ccc3ccccc3n2)n1	3216619	ZFPTXBBPWOVPDY-NSHDSACASA-N	386.820	2.572	30	40	GFEB	
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC)C1=O	1812364	NNOMDTMOAKOXIK-QBFSEMIESA-N	386.502	2.904	30	40	GFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1	10778273	HVMXUEUNMMLKDI-INIZCTEOSA-N	377.444	2.747	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	218664945	UZWHSJLSPBPGJN-CPUCHLNUSA-N	387.885	2.703	30	40	GFEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCO)cc1	6187409	HKXNNRAHIYDFSV-IBGZPJMESA-N	380.444	2.713	30	40	GFEB	
N#Cc1ccccc1CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1	21472740	YKRIMFBQUKNGFT-UHFFFAOYSA-N	375.881	2.718	30	40	GFEB	
Cc1cc(C(=O)N2CCN([C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c(C)o1	53329133	TUCYFIYIJMKIAZ-OAHLLOKOSA-N	380.448	2.553	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300834	ZREFLFANULKGAP-PTTFWAKNSA-N	386.926	2.988	30	40	GFEB	
CCOC(=O)Nc1cc(N[C@@H](C)/C(=N\O)c2ccccc2)c([N+](=O)[O-])c(N)n1	104237496	QJICHFZOOUCRLU-ADUAYUHLSA-N	388.384	2.819	30	40	GFEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)NCc2ccccc2)CC1	10226217	DHZJROPDASTYPB-KRWDZBQOSA-N	390.487	2.914	30	40	GFEB	
O=C(O)c1ccc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)cc1	409360642	QTTCQKXTHANCQP-UHFFFAOYSA-N	375.340	2.943	30	40	GFEB	
COc1cc(OC)c(C(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc1OC	14183206	ZNZITEQTUDJBSD-SFHVURJKSA-N	395.459	2.735	30	40	GFEB	
O=C1/C(=C\c2ccncc2)N(Cc2cccnc2)S(=O)(=O)c2ccccc21	9423362	GKMYJYLKKMDRPY-LDADJPATSA-N	377.425	2.905	30	40	GFEB	
CC/N=C1\S/C(=C\c2ccc(N3CCOCC3)cc2OC)C(=O)N1CC	409237989	YJJPRWLCHUYUNT-QTBWCZOLSA-N	375.494	2.844	30	40	GFEB	
CCOc1cc(/C=N\OCc2ccccc2)ccc1OCC(=O)N1CCOCC1	409020911	VOHAWRUAAUDWSE-HAHDFKILSA-N	398.459	2.874	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	4890415	BLCNWCWVDQIRAN-HNNXBMFYSA-N	376.457	2.961	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303363	MZPQVUDXPLRXSP-GGNAOWBESA-N	384.910	2.660	30	40	GFEB	
O=C1[C@@H]2[C@@H](C(=O)N1O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	100934372	YFZWZOUTJIYJIP-AIYCZQSWSA-N	385.845	2.822	30	40	GFEB	
C=CCOc1ccc(CN(C)C(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1	28418390	PCHFSUNOWJHNHY-FQEVSTJZSA-N	377.448	2.680	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc([N+](=O)[O-])cc3C)C(=O)NC2=S)cc1	408765382	LKGBFRVPMSRKMM-ANQVYJHKSA-N	396.428	2.978	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Nc1ncnn1[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	6263427	UEWPUWJQYSWZEL-MRXNPFEDSA-N	383.364	2.573	30	40	GFEB	
O=C1/C(=C/c2cccs2)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1	22935387	UQFQSRRYKZDMFN-UNOMPAQXSA-N	398.484	2.848	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1	6786739	ZMSCULNTWSCEKX-LAFOYAEKSA-N	395.411	2.982	30	40	GFEB	
N#C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2)C[C@]12C(=O)Nc1ccccc12	97022243	INLCPFCAIOFQJC-QRQCRPRQSA-N	386.386	2.860	30	40	GFEB	
COC(=O)C1=C(C(=O)/C=C/c2ccccc2)[C@@H](c2ccccc2)Nc2nnnn21	1438443	PVQAXLBBDWWEIJ-QFQMRYFISA-N	387.399	2.507	30	40	GFEB	
C[C@H](Sc1nnnn1Cc1cccs1)C(=O)NC1(C#N)CCCCC1	29744389	SAPYGMOCCUEHTL-LBPRGKRZSA-N	376.511	2.606	30	40	GFEB	
C=CCn1c(S[C@H](C)C(=O)NC(=O)NCC)nc2ccc(Cl)cc2c1=O	3369980	GSXLUIBSYUNWIH-SNVBAGLBSA-N	394.884	2.562	30	40	GFEB	
Cc1cc(NC(=O)C2CC2)sc1C(=O)OCC(=O)NC1(C#N)CCCC1	10194531	DGOBEKIBAHBTTK-UHFFFAOYSA-N	375.450	2.514	30	40	GFEB	
CCCOC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)c1	5182981	YMAYBIVNAVSKJN-UHFFFAOYSA-N	390.443	2.857	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccccn1	5408689	IYERVTHPDQSSIQ-GHNGSUTGSA-N	383.423	2.594	30	40	GFEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1CN1CCOCC1	19907197	OQPGTEHMZCILJQ-KGENOOAVSA-N	384.505	2.848	30	40	GFEB	
COc1cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)ccc1OCC#N	409123154	FGMNYTGUOLNGEV-ATVHPVEESA-N	393.424	2.998	30	40	GFEB	
CNC(=S)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1	14730361	ALOILVTUNNYVGO-UHFFFAOYSA-N	381.509	2.679	30	40	GFEB	
CCc1ccc(-c2n[nH]c(SCc3cc(O)n4ncc(C#N)c4n3)n2)cc1	40114244	UKLLSQZPCKAYGF-UHFFFAOYSA-N	377.433	2.946	30	40	GFEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCOC)ccc1O	102879797	IZMLMXQJUZBXDT-LFVOPCPISA-N	397.427	2.859	30	40	GFEB	
CC(=O)N(c1nnc(SCC(=O)N(CC#N)c2ccccc2)s1)C1CC1	22520708	ZLWXMGUUJSYJHV-UHFFFAOYSA-N	387.490	2.702	30	40	GFEB	
N#CC(C#N)=c1s/c(=C\c2c(F)cccc2Cl)c(=O)n1Cc1ccccc1	3362139	ZRPMBWUGOAMGJY-NVMNQCDNSA-N	395.846	2.777	30	40	GFEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ncccn5)CC4)[C@H]3C[C@@H]12	61997756	XYKSVNDXUQWESH-WNPAHNIUSA-N	396.535	2.913	30	40	GFEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1	35877245	OCLCMGPKNRRGGC-OVWKYPIYSA-N	389.473	2.924	30	40	GFEB	
Cc1ccc([C@@H]2C(C(=O)c3ccccc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310621	GJGROJOHQPIQSG-LJQANCHMSA-N	380.444	2.841	30	40	GFEB	
C=CCn1c(N)nnc1SCc1cc2c(cc1Br)OCCO2	32779019	CSRIRNCOBRGQOR-UHFFFAOYSA-N	383.271	2.872	30	40	GFEB	
COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2Cc2ccc(F)cc2)cc1	872347	KZVIUJCYAOGKPV-VFOOBRQFSA-N	387.436	2.841	30	40	GFEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1[N+](=O)[O-]	959835	VOTACXJPHQNWTC-CYBMUJFWSA-N	384.417	2.965	30	40	GFEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)cc2)NC1=O	27551965	KXQCVOGMLZUWRF-MBTVCVBTSA-N	383.429	2.662	30	40	GFEB	
COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)c1	5023268	URWGMIQXGLWAFA-RHLNUJDMSA-N	396.472	2.954	30	40	GFEB	
N#CCN(C(=O)CSc1nnnn1-c1cccc(Cl)c1)c1ccccc1	6582899	HIGJASBCEWZZGO-UHFFFAOYSA-N	384.852	2.965	30	40	GFEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1[C@@H](C)C(=O)O	409358293	LEMOUGWJJNRWGU-ZDUSSCGKSA-N	390.399	2.893	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1	32513918	LUZJHFKULGGNBE-UHFFFAOYSA-N	381.910	2.780	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32504730	WRNCAIWTDYIJEF-SVQNHAPJSA-N	380.535	2.720	30	40	GFEB	
CC1(C)COB(c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)OC1	199702126	KTTUQBLOFIADSF-UHFFFAOYSA-N	388.317	2.508	30	40	GFEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1Br	16186554	OQHXIIAULCPYIJ-GCMOPLFSSA-N	388.265	2.656	30	40	GFEB	
N#Cc1cccc(N2C[C@]3(CCN(C(=O)c4cccc(Cl)n4)C3)CC2=O)c1	1614931830	RAQVYKSDNLTTPN-HXUWFJFHSA-N	380.835	2.876	30	40	GFEB	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	795064	QXUMFNSIGIPGJV-ACJLOTCBSA-N	399.399	2.751	30	40	GFEB	
Cc1nc2cc(C(=O)NCCCc3n[nH]c(N)c3C#N)ccc2n1-c1ccccc1	8135115	HQYDMXCICHNRMM-UHFFFAOYSA-N	399.458	2.874	30	40	GFEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@](C)(C#N)C1CC1	11463354	DIFJJUDWSHRUHS-LJQANCHMSA-N	396.413	2.563	30	40	GFEB	
CSc1ncc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)n1	11573229	HPOMBBDGZJSESM-SECBINFHSA-N	376.825	2.908	30	40	GFEB	
COc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c(OC)c1	12662826	HAKGNTIQABTHGN-IUXPMGMMSA-N	376.386	2.658	30	40	GFEB	biogenic
O=C(OCc1ccccc1[N+](=O)[O-])C1CCN(/C=C/C(=O)C(F)(F)F)CC1	21977052	GETQRKSMKOJJIP-JXMROGBWSA-N	386.326	2.995	30	40	GFEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	408532999	IZWIYGAODDFVFO-OAHLLOKOSA-N	381.388	2.614	30	40	GFEB	
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409149386	DSZCLZWBSWZWQO-FLYFUSMQSA-N	399.244	2.602	30	40	GFEB	
N#Cc1ccc(COc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)cc1	6926354	FVKXCVHQJXLEMG-UHFFFAOYSA-N	397.843	2.705	30	40	GFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)s1	102495788	OITVDNSCBAKKHC-MRPLLJTBSA-N	391.518	2.805	30	40	GFEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccn2)s1	102745849	RGWWIGLMETZZKL-MNWMYKRDSA-N	384.442	2.929	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1	101306372	VZXMYVNJCIGTER-YTLYVFJMSA-N	386.498	2.597	30	40	GFEB	
CCOC(=O)c1ccc(NCCCc2nn3c(C)cc(C)nc3c2C#N)nc1	58162103	LBKBOAMUKGRNBP-UHFFFAOYSA-N	378.436	2.834	30	40	GFEB	
CCN(CC(=O)Nc1ccc(OC)cc1)[C@@H](C)C(=O)Nc1ccc(C#N)cc1	15351423	OXRRAHVDHVOGHA-HNNXBMFYSA-N	380.448	2.854	30	40	GFEB	
CN(C)/C=C/c1c(C#N)c(=O)ncn1N(C)c1ncc(C(F)(F)F)cc1Cl	49772147	HZXSQGIHCCFMDC-SNAWJCMRSA-N	398.776	2.614	30	40	GFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1	222999424	CAPFWDAPODRWSP-KRWDZBQOSA-N	382.460	2.794	30	40	GFEB	
O=C1C=CC=C2[C@H]3C[C@@H](C[C@@H]12)CN(CCCN1C(=O)c2ccccc2C1=O)C3	96517743	WTYVJNBYFNAPMW-TWOQFEAHSA-N	376.456	2.696	30	40	GFEB	
N#CCCN(Cc1ccco1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O	31680577	WOAJISYQBQXLIH-UHFFFAOYSA-N	395.440	2.884	30	40	GFEB	
COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(=O)OC)c1C#N	6961407	HSCQYSNOSZIBQL-UHFFFAOYSA-N	385.445	2.926	30	40	GFEB	
COc1cccc(-c2nc(SCC(=O)NCc3ccco3)nc(O)c2C#N)c1	2751123	OMMYLGBWRWCBFO-UHFFFAOYSA-N	396.428	2.731	30	40	GFEB	
C[C@H](C(=O)NCCc1ccc(F)cc1)N1CCCN(c2ccccc2C#N)CC1	52801089	ZVPKNUKYGHNEMR-GOSISDBHSA-N	394.494	2.957	30	40	GFEB	
CCOc1ccc(N(CCC#N)C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1	57466147	XJDAFVONFPSCKZ-UHFFFAOYSA-N	395.246	2.896	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C(\C#N)c2nc3ccccc3[nH]2)c1	4135539	FQYIYUFKPGVOCN-HKOYGPOVSA-N	396.476	2.933	30	40	GFEB	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc(C#N)c1	7406267	KYYDBCAYGMEDGR-SFHVURJKSA-N	394.427	2.878	30	40	GFEB	
N#CCOC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1	16164399	VIFYSOHVUAFUDN-UHFFFAOYSA-N	391.493	2.532	30	40	GFEB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	222660537	GXGSFYRZBSSUHZ-CQSZACIVSA-N	387.461	2.653	30	40	GFEB	
COc1ccccc1-n1nc(C#N)c(N2CCN(c3ccccc3F)CC2)n1	256049070	XZKBRUGSHHAWKV-UHFFFAOYSA-N	378.411	2.613	30	40	GFEB	
O=C(O)CNS(=O)(=O)c1cccc(C(=O)/C=C/c2ccccc2Cl)c1	12750691	AQJBXQLMJZXRML-CMDGGOBGSA-N	379.821	2.599	30	40	GFEB	
N#Cc1ccc(NC(=O)CCN2CCN(c3nccs3)CC2)cc1Cl	11506102	JSGVTHJEVWQHRH-UHFFFAOYSA-N	375.885	2.819	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310826	IMCDAPJHEONLPF-ZNWLFMFGSA-N	386.498	2.531	30	40	GFEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	6185900	CREYUHRDALOWTC-UHFFFAOYSA-N	380.853	2.822	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(C)c(C)n23)n(C)c1=O	4250774	IVJXFQPYHVNVST-UHFFFAOYSA-N	377.448	2.558	30	40	GFEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1)O[C@@H](C)C2	14226651	XZHJLJNGZMGCCO-PPGNKHEKSA-N	387.457	2.952	30	40	GFEB	
O=C(C[C@@H]1S/C(=N/c2ccc(C(=O)O)cc2)NC1=O)Nc1ccc(F)cc1	4689334	JTVNZXVKLDGRBJ-AWEZNQCLSA-N	387.392	2.772	30	40	GFEB	
CC1(C)Cc2c(sc(NC(=O)C(=O)NCCc3ccccc3)c2C#N)CO1	6757711	OZLSJLLOXWKAIR-UHFFFAOYSA-N	383.473	2.768	30	40	GFEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC#N)cc3)C2=O)cc1	408984053	HVTXLXZBRACCCJ-AQTBWJFISA-N	375.384	2.818	30	40	GFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1	19973420	KLMLWIVNGXNDPF-KRWDZBQOSA-N	384.363	2.664	30	40	GFEB	
CC1=NN(S(=O)(=O)Cc2ccccc2)C(=O)/C1=N\Nc1ccccc1Cl	100106946	GJUMZMVCPVOWQC-SILNSSARSA-N	390.852	2.856	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1Br	4838469	CELZBIPTGKORJB-JOIWYYBASA-N	375.222	2.599	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(O)c(Br)c1	100230401	WENBHONYSBZUPR-YDWZMJPVSA-N	387.233	2.542	30	40	GFEB	
N#Cc1c(NC(=O)CN2c3ccccc3C[C@H]2C(N)=O)sc2c1CCCCC2	64344611	ZLQDZMBXEPEBPS-KRWDZBQOSA-N	394.500	2.744	30	40	GFEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5516388	MEMMTECSBGDFID-AUHJOAGFSA-N	379.290	2.615	30	40	GFEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccnc3ccccc23)c2ccccc21	18201107	MEOKHTVBFJQYEF-INIZCTEOSA-N	394.390	2.776	30	40	GFEB	
Cc1cc(C)n(-c2cc(N3CCN(c4ncc(C#N)cc4Cl)CC3)ncn2)n1	1889148960	CLTFFSYYDQRADR-UHFFFAOYSA-N	394.870	2.526	30	40	GFEB	
Cc1ccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)cc1	1777699022	BDBIMDYALUJAPR-UHFFFAOYSA-N	393.834	2.649	30	40	GFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Cl)cc1	7413689	FLXPXASUYCXZIY-UHFFFAOYSA-N	378.837	2.889	30	40	GFEB	
C=CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1	2064931	RBNIVPYNVJYGAF-UHFFFAOYSA-N	388.489	2.891	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1	12743592	IWQGQHZMSVGQIV-UHFFFAOYSA-N	397.374	2.974	30	40	GFEB	
CC(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)CC1	38554702	DVCVSNGNYXOVQA-UHFFFAOYSA-N	385.512	2.584	30	40	GFEB	
COc1ccc(N2C(=O)CS/C2=N\S(=O)(=O)c2ccc(F)cc2)cc1	13843615	REYUVCLRZOMDHU-VLGSPTGOSA-N	380.422	2.659	30	40	GFEB	
CC/N=C1\S/C(=C\c2cccc(OC)c2O[C@@H](C)C(=O)O)C(=O)N1CC	409240595	UPJGOLDZCZKXOE-KYPWSSBXSA-N	378.450	2.859	30	40	GFEB	
Cc1cccc([C@@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)c1	67320943	UPZCYDIFHIYUOR-CVEARBPZSA-N	377.448	2.538	30	40	GFEB	
CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669432	BQXMCPXMFHMVIY-GRDNDAEWSA-N	387.885	2.703	30	40	GFEB	
C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccccc2)S3(=O)=O)cc1	225937948	QWNMGHBVRFFYRJ-FOIQADDNSA-N	384.457	2.799	30	40	GFEB	
N#Cc1cc(Br)cnc1N1CCC(C(=O)N2CCSCC2)CC1	2298189111	RCGDOMDAIGFVGY-UHFFFAOYSA-N	395.326	2.508	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)Nc1ccccc1I	16101395	XAKRGWVAODBKQD-UHFFFAOYSA-N	384.198	2.964	30	40	GFEB	
COCC/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)cc(Cl)c2)S1	6008275	MXFKQVYBEWITEP-LLVKDONJSA-N	376.265	2.556	30	40	GFEB	
C=CCN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccccc1C(F)(F)F	22739173	AYJBIUMJBBCYCO-LBPRGKRZSA-N	378.416	2.797	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](Cc1ncc[nH]1)c1ccccc1	12507532	JDOLAZWJQGYRMG-IBGZPJMESA-N	389.459	2.619	30	40	GFEB	
COc1ccc(S(=O)(=O)/N=C(\O)c2cccc(C)c2[N+](=O)[O-])c([N+](=O)[O-])c1	48566507	SNYPUUYTSNAUOQ-UHFFFAOYSA-N	395.349	2.514	30	40	GFEB	
NS(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1	4934724	ZMECOTVGSORAIQ-VXLYETTFSA-N	386.389	2.547	30	40	GFEB	
CCOC(=O)[C@]1(C)/C(=N/Nc2ccc(F)cc2)C(=O)C(=O)N1c1ccccc1	4909677	ODMBDTWNOCSLOE-UZXYXVAJSA-N	383.379	2.531	30	40	GFEB	
CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	19999638	IEGJDVJHLZBUKB-SFHVURJKSA-N	384.432	2.818	30	40	GFEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1	225678980	INGYKBLAQCBKCP-UHFFFAOYSA-N	376.459	2.966	30	40	GFEB	
COc1cccc([C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)OC)c1	96390561	WUGKNIGJSQWLQT-KRWDZBQOSA-N	387.823	2.663	30	40	GFEB	
COc1cccc(CC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)c1	12329669	SXLPFGPUCUCEFD-UHFFFAOYSA-N	391.471	2.602	30	40	GFEB	
C#CCOc1cccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)c1	31819729	YALNEXZABUOGOQ-HNNXBMFYSA-N	375.388	2.812	30	40	GFEB	
C=CCN(C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1nc2c(s1)CCCC2	101221145	UTHGEYRAHHYLKA-OKILXGFUSA-N	387.505	2.716	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1	102862593	BTSCHUXOELPEKJ-UYTDBDHRSA-N	389.429	2.530	30	40	GFEB	
COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1O	34858560	KVHDUFRHMZXQTI-RGVLZGJSSA-N	382.376	2.857	30	40	GFEB	
CCOC(=O)c1ccc(N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)nc1	25495049	AANCMTUTSIWPSB-UHFFFAOYSA-N	393.403	2.705	30	40	GFEB	
N/C(=N/OCC(=O)Nc1ccc(F)c(F)c1)c1ccnc(N2CCCCC2)c1	48324609	HPUIKLLRKCBMJZ-UHFFFAOYSA-N	389.406	2.626	30	40	GFEB	
COCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C	3420724	DKWMVCTYDLYNMK-UHFFFAOYSA-N	397.431	2.643	30	40	GFEB	
NC(=S)N/N=C1\C(=O)N(CCOc2ccc3ccccc3c2)c2ccccc21	46085165	BCVIUMUBQQTWLC-NMWGTECJSA-N	390.468	2.803	30	40	GFEB	
N#CCCNC(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1	6994747	AVZPNYXWCBUESK-UHFFFAOYSA-N	390.900	2.643	30	40	GFEB	
C/C(=N\OCC(=O)NCCc1ccc(F)cc1)c1ccc2c(c1)CCC(=O)N2	32934509	DSKJGZLSNWPCIL-AFUMVMLFSA-N	383.423	2.810	30	40	GFEB	
CCOc1cc(/C=N/n2c(O)nc3c([nH]c4ccc(OC)cc43)c2=O)ccc1O	2292613	LYCWLBTWZMEEOH-UFFVCSGVSA-N	394.387	2.579	30	40	GFEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OC(=O)N3CCOCC3)ccc21	2349830	SSFJPWQWADLUER-GRSHGNNSSA-N	395.367	2.863	30	40	GFEB	
CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)Nc2sccc2C(N)=O)nc1C	12976652	DZMCUSLPVAMVLW-SNVBAGLBSA-N	388.474	2.744	30	40	GFEB	
CO[C@H]1CCN(CCOc2ccccc2C#N)[C@H](CNC(=O)OC(C)(C)C)C1	96006536	LNECPKLFLRUJNZ-ROUUACIJSA-N	389.496	2.941	30	40	GFEB	
C=CCO[C@@H](C)C(=O)N(CCOC)c1ccc(NC(=O)[C@@H](C)OCC=C)cc1	72300873	KHIPOPDNQMFSNE-SJORKVTESA-N	390.480	2.787	30	40	GFEB	
CCOc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	408538029	YOFSALNNHLRKCP-KRWDZBQOSA-N	381.388	2.695	30	40	GFEB	
N#Cc1nccnc1N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1	206602345	YJDYMSWBYOOHNC-UHFFFAOYSA-N	378.461	2.604	30	40	GFEB	
Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/Nc3nnc(C)n3N)o2)cc1Cl	4564929	UXGBYDRMFYRTAB-CNHKJKLMSA-N	375.776	2.876	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(\O)c1cccs1	102528989	JBFAFONVOREOOZ-GROYHEBESA-N	394.456	2.852	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2)cc1	103867267	VLNLDEAGBFXZKQ-WOOAAIBNSA-N	397.427	2.508	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101301074	SXEDJOBHAVENOG-GGNAOWBESA-N	386.926	2.988	30	40	GFEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccccc1N1CCOCC1	12553798	POAPOSPHZRFHHB-KRWDZBQOSA-N	378.476	2.854	30	40	GFEB	
C/C(=N\N=c1\nc(N2CCCC2)nc(N2CCCC2)[nH]1)c1c[nH]c2ccccc12	59417926	BSHXAQFRCXHEPU-CVKSISIWSA-N	390.495	2.811	30	40	GFEB	
CCCn1c(SCC(=O)N(CCC#N)CCC#N)nc2ccccc2c1=O	12777474	LVQDKRNGDNXGDB-UHFFFAOYSA-N	383.477	2.555	30	40	GFEB	
N#CCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1	12772285	FBSTZKPRCTUZJE-UHFFFAOYSA-N	397.500	2.939	30	40	GFEB	
COC(=O)c1ccccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O	408767285	YXHUEIGLAXKYRL-UGVMZYNRSA-N	395.440	2.548	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccncc1	5576822	DMBLADHGUYZCDF-GHNGSUTGSA-N	383.423	2.594	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc([C@@H]3C[C@H]3C)o2)cc1	69483893	ASKBOFCUWJBILF-RDTXWAMCSA-N	386.473	2.587	30	40	GFEB	
COc1cc(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1O	408806624	AMVJORUVABJXML-RQZCQDPDSA-N	399.266	2.784	30	40	GFEB	
COC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1	408755534	QPNYHYSWDZSNBA-BTZNOAQDSA-N	395.440	2.548	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)NC(=O)[C@@H]2CC[C@H]2c2ccc(F)cc2)c(F)c1	529085998	XNCXKTDZUBTENK-DLBZAZTESA-N	390.411	2.976	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O	5150007	HPBHFOTYBAOABY-HNNXBMFYSA-N	379.464	2.569	30	40	GFEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OC)c1O	205668978	JYYYESYQMQEMED-NTEUORMPSA-N	377.418	2.729	30	40	GFEB	
CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(Cl)c1OC(C)=O	4524145	ORXJOYSLBLFDRQ-QPEQYQDCSA-N	382.825	2.770	30	40	GFEB	
CC(C)C[C@@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	11679033	XQXPVCZBXFMWQW-OTWHNJEPSA-N	380.444	2.967	30	40	GFEB	
O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1cccc2ccccc12	13132642	NIICOVPQPNZYGU-RHSMWYFYSA-N	383.473	2.935	30	40	GFEB	
Nc1nc2n(n1)[C@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2	18199296	OJOBGHXTNUZJOF-CYBMUJFWSA-N	378.205	2.784	30	40	GFEB	
C#CCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OC	408941889	PZROSPJNLVMWQO-IZZDOVSWSA-N	397.168	2.628	30	40	GFEB	
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(F)cc1	226060036	HEIQIUCBEONFSO-UHFFFAOYSA-N	375.425	2.541	30	40	GFEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)CO)cc1	225638561	XVJPUTVSDLCXFJ-KURKYZTESA-N	377.849	2.791	30	40	GFEB	
N#C[C@H]1CN(C(=O)NCC2(c3cccc(OC(F)(F)F)c3)CCC2)CCO1	594285622	LPTLCEOHQCIYED-HNNXBMFYSA-N	383.370	2.941	30	40	GFEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@@H](C)N3CCCC3)CCCCC2)cn1	19079824	FYSVHQSBLGVZGM-QGZVFWFLSA-N	382.508	2.695	30	40	GFEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2250964	PBHABXNVSHKQHL-DHRITJCHSA-N	387.447	2.974	30	40	GFEB	
CN(C)S(=O)(=O)c1cccc(N/C(S)=N/N=C/C(=O)c2ccccc2)c1	101814120	LQWJCOVAMJIJDE-LDADJPATSA-N	390.490	2.503	30	40	GFEB	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1	10691506	UIMUFPUIVSKXSC-UHFFFAOYSA-N	391.320	2.837	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2C1=O	15033310	CETRMUBLROGOKM-UHFFFAOYSA-N	384.819	2.931	30	40	GFEB	
CN1/C(=C\C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)C(C)(C)c2ccccc21	32666647	ADYHDJFGSRQINA-PDGQHHTCSA-N	395.459	2.600	30	40	GFEB	
CN(C)c1ccc(/C=N\N=C2\NC(=O)[C@@H](Cc3cccc([N+](=O)[O-])c3)S2)cc1	5009008	ZGPMMUYFZNAFIM-SYERDGIWSA-N	397.460	2.825	30	40	GFEB	
O=C(C[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)NC1=O)c1ccccc1	4537234	BNRVMBHVEOUOKI-ZVCOJXFSSA-N	382.401	2.789	30	40	GFEB	
CC1CCN(Cc2nc(-n3cnc(C#N)n3)c3c4c(sc3n2)CCC4)CC1	14272295	FZERDVQGCBJFQP-UHFFFAOYSA-N	379.493	2.864	30	40	GFEB	
CN(C(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[C@@H](CCO)c1ccccc1	89310223	LGAUCLUSPOQJHU-IBGZPJMESA-N	375.432	2.522	30	40	GFEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cc([N+](=O)[O-])ccc2C)C1=O	408527875	AGSFYRNLFNHNMI-CYBMUJFWSA-N	396.359	2.513	30	40	GFEB	
N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccccc2Br)CC1	70462113	FFDWPKGOCKJJCA-UHFFFAOYSA-N	385.265	2.865	30	40	GFEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2nc(-c3ccc(F)cc3)no2)C1=O	23295412	HRLKWPULFHMDDY-HXUWFJFHSA-N	391.362	2.715	30	40	GFEB	
CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O	2967007	BJCFOZUAOGBJMS-OAHLLOKOSA-N	383.477	2.598	30	40	GFEB	
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	18180845	LYNZEGOVJSLVNH-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
N#Cc1c(NC(=O)CN2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCC2	100574918	PNYDIUBGKFKCQT-VXGBXAGGSA-N	389.864	2.565	30	40	GFEB	
CCOC(=O)[C@@H]1O[C@@H]1[C@@H]1c2cccc3cccc(c23)[C@@H]1[C@H]1O[C@H]1C(=O)OCC	4921382	LPICNXMAHIATHV-DNDRQTMDSA-N	382.412	2.682	30	40	GFEB	
CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccccc3C#N)c2O1	6032690	YTPPXDUGVUGMJR-UHFFFAOYSA-N	380.400	2.832	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	6295785	NYTBFMZUOGAABC-AWEZNQCLSA-N	381.407	2.733	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)Nc2nnnn21	1439986	LDTNCHAMKVREKJ-HNNXBMFYSA-N	395.806	2.760	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1	59039168	KFEYFUXECADESJ-UHFFFAOYSA-N	390.443	2.720	30	40	GFEB	
C/C(NC(=O)c1ccccc1Cl)=C1\C(=O)c2ccccc2S(=O)(=O)N1C	13623807	WMZCFELCSMBWFR-WJDWOHSUSA-N	390.848	2.818	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccccn1	6243550	DKMBLFZYOFIIQO-HVESIFNPSA-N	385.489	2.907	30	40	GFEB	
COc1ccccc1C/N=C/[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408537726	WUPRUTZTJLDXRB-FPQGOQEYSA-N	385.807	2.819	30	40	GFEB	
CCc1nnc(/N=C(\O)CN2CCC(NC(C)=O)(c3ccccc3)CC2)s1	19523672	UTGDHLKZQNFUSY-UHFFFAOYSA-N	387.509	2.816	30	40	GFEB	
COc1cccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccccc3)S2)c1	1302237	ZYKRQNOLSUHCOT-DDLUMYACSA-N	382.445	2.646	30	40	GFEB	
CCCN1CCc2nc(N)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)c2C1	18241838	GMGMNCSZQFQFHR-UHFFFAOYSA-N	382.464	2.996	30	40	GFEB	
C#CCN(c1nccs1)S(=O)(=O)c1ccc(Br)c(C(C)=O)c1	95995784	LNJTWXYHGPTVHS-UHFFFAOYSA-N	399.291	2.937	30	40	GFEB	
CC(C)(C)[C@@](C)(C#N)NC(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1	95997544	GZCOXJHMAXEMNT-LJQANCHMSA-N	377.510	2.966	30	40	GFEB	
CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670128	CUDZMCHMQZJDDB-FCEWJHQRSA-N	381.494	2.612	30	40	GFEB	
C#CCn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21	250885505	AJEDNPPINVZNFN-RGYGJGRTSA-N	383.451	2.970	30	40	GFEB	
CCc1cc(C#N)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)s1	59829124	DPSKKLMCSNXEEF-IBGZPJMESA-N	382.445	2.588	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101303531	JHZNOVWNYULFDN-QJGXAYKQSA-N	386.926	2.906	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccccc3[N+](=O)[O-])S2)cc1	12524261	HCMVSERXNMHDEM-RONKMWSCSA-N	397.460	2.825	30	40	GFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(F)cc2F)c1	36398087	AVHYSMMBPAHVIR-UHFFFAOYSA-N	380.416	2.701	30	40	GFEB	
CN1CCC(N(C)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)CC1	12869638	RJRSJNIBMBAAJD-NBIPDHRESA-N	376.541	2.539	30	40	GFEB	biogenic
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1	13570554	SBTUHSVXTPDLMV-SFHVURJKSA-N	384.432	2.818	30	40	GFEB	
CN1C(=O)/C(=N\NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)c2ccccc21	7636648	IBCBXXWCZKDGBA-RGEXLXHISA-N	389.824	2.915	30	40	GFEB	
COc1cc(C2=NO[C@H](C(=O)Nc3ccc(C#N)cc3)C2)cc(OC)c1OC	5030796	PVYQEDYMBOWKSE-SFHVURJKSA-N	381.388	2.716	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccccc1F	6160681	VBZKQQBBKOHNLM-SELCWUDQSA-N	383.423	2.594	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(F)cc2)cc1	15920071	UHXGQIKRGYFEMY-GOSISDBHSA-N	385.391	2.795	30	40	GFEB	
C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccccc1C#N	3504758	SSMXZDLYUATGKG-SJCJKPOMSA-N	395.440	2.932	30	40	GFEB	
CCOC(=O)c1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1	6599821	QTNBJHQAJZJYDY-FXBPSFAMSA-N	395.375	2.962	30	40	GFEB	
CCOC(=O)CCc1c(C)nc(/N=C(\N)Nc2cccc3ccccc23)[nH]c1=O	20477899	FFBJHYOIPPLWLP-UHFFFAOYSA-N	393.447	2.786	30	40	GFEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(CCOc2ccccc2)CC1	22816625	OLBGXVIRWOBCCI-GOSISDBHSA-N	378.476	2.582	30	40	GFEB	
C[C@@H]1CCC/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1	5163359	CDPLGSNGHSKBNZ-VECBGMNBSA-N	396.469	2.594	30	40	GFEB	
Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccccc2)NCCc2c[nH]cn2)n1	14729857	DFSFQNQMKZOAMJ-UHFFFAOYSA-N	378.440	2.649	30	40	GFEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OCC(=O)O	409079031	JTDLCHMZWYAHDY-WMZJFQQLSA-N	384.182	2.627	30	40	GFEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(C)c(C(=O)OC)c2)s1	224474292	TYMFNLPIXFAVAV-UHFFFAOYSA-N	385.492	2.712	30	40	GFEB	
C=CCOc1ccc(C(=O)N[C@H]2CCCN(c3ncc4c(n3)CCOC4)C2)cc1	19016096	ABQZZEOLOIMMGC-SFHVURJKSA-N	394.475	2.513	30	40	GFEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCc3ccccc32)cc1	3578009	WHPCCINPMFTRLM-UHFFFAOYSA-N	377.400	2.675	30	40	GFEB	
C=CCn1c(C)cn2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc12	4386401	PBPDRURNYPEQEI-UHFFFAOYSA-N	399.454	2.845	30	40	GFEB	
O=C(C[C@H]1C(=O)N2CCNC2=C1C(=O)c1ccc(Cl)cc1)Nc1ccccc1	7715066	LEHAWVHCWXBGFX-MRXNPFEDSA-N	395.846	2.825	30	40	GFEB	
NC(N)=Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc3c(c2)OCO3)s1	32753109	NJUVFJKKCRGNRM-UHFFFAOYSA-N	381.417	2.696	30	40	GFEB	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C)ccc2C#N)c1	16291421	AHTZPTJGHKZNNB-UHFFFAOYSA-N	399.428	2.566	30	40	GFEB	
C=CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)cc1	20245838	XQDNZVVMLPOHHO-UHFFFAOYSA-N	389.477	2.746	30	40	GFEB	
C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2cccc(Cl)c2Cl)c1	58078958	FQJYRYHNAZAVJG-UHFFFAOYSA-N	397.283	2.916	30	40	GFEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	18032941	SYKYHMVZDRINRP-OWCLPIDISA-N	381.480	2.767	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)c1ccccc1	32504613	ZUPZJMIPSVNTEW-XSAFGROZSA-N	390.461	2.741	30	40	GFEB	
N#Cc1ccc(-c2csc(NC(=O)CN3C(=O)c4ccccc4C3=O)n2)cc1	4077640	MKVNKJQHJNIIHU-UHFFFAOYSA-N	388.408	2.916	30	40	GFEB	
COc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)cc1	13573374	BXLLWAAMDDDBFZ-MRXNPFEDSA-N	380.429	2.819	30	40	GFEB	
C=CCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)c(OC)c2)C1	20259065	AZQRVALXIPUIRL-UHFFFAOYSA-N	388.493	2.537	30	40	GFEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1	14199567	CPCIJJSEYAYUJU-XNCADYQUSA-N	393.418	2.977	30	40	GFEB	
COC(=O)c1sc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(C#N)c1C	4691529	TTYOGGQGDOYRHG-UHFFFAOYSA-N	375.362	2.641	30	40	GFEB	
CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC[C@@H](C)C#N	72277548	HYOPOZRAYUJSGD-AWEZNQCLSA-N	391.427	2.771	30	40	GFEB	
Cc1cccc([C@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)c1	67320951	UPZCYDIFHIYUOR-JKSUJKDBSA-N	377.448	2.538	30	40	GFEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Cc1cccs1)OCO3	35311935	INWTUUIHXFRJBT-UHFFFAOYSA-N	380.429	2.667	30	40	GFEB	
CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CCCC(=O)NO	257317275	VJCFZUWGLLOYQT-SJORKVTESA-N	377.485	2.687	30	40	GFEB	
C=CCn1cc(CN2CCC[C@@H](c3cc(=O)[nH]c(N4CCCCC4)n3)C2)c(C)n1	19552295	DTTXLLXGPLSFKE-GOSISDBHSA-N	396.539	2.831	30	40	GFEB	
CN1CC(=O)N(CCCC(=O)Nc2cccc(C#Cc3cccs3)c2)C1=O	40050729	MMVIYTBMGGDYQD-UHFFFAOYSA-N	381.457	2.761	30	40	GFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316622	GUXHRXZVZVESMT-SVQNHAPJSA-N	378.519	2.821	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301943	HZOOHBNKUQOLLA-SVQNHAPJSA-N	380.535	2.638	30	40	GFEB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccccc2C#N)C1=O	5168018	HBZPRMMQRWYEJM-NRFANRHFSA-N	377.400	2.687	30	40	GFEB	
Cc1sc2[nH]c3c(C#N)cc(NC(=O)c4ccccc4)c(=O)n3c(=O)c2c1C	5267031	BXNJBJAEFYZSPE-UHFFFAOYSA-N	390.424	2.943	30	40	GFEB	
C=CCc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC)cc(OC)c1OC	1127954660	IGPBTCPJCZCYDA-SFHVURJKSA-N	382.460	2.519	30	40	GFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(C)C[C@H]1c1ccccc1	40058831	PDPNDZRRGLIVGT-NRFANRHFSA-N	379.508	2.862	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccc(C(C)C)cc1	408708111	GUYCGFLLNQVGTF-UHFFFAOYSA-N	379.460	2.981	30	40	GFEB	
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O	7534880	GSXCCFNMNFIZJY-UHFFFAOYSA-N	395.202	2.594	30	40	GFEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1	408532997	IZWIYGAODDFVFO-HNNXBMFYSA-N	381.388	2.614	30	40	GFEB	
CN(c1ccc(CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1)S(C)(=O)=O	225975518	YYHAGAJGOKHGBN-UHFFFAOYSA-N	383.473	2.819	30	40	GFEB	
O=C(NCC#Cc1ccccc1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1	32795940	IMGCAWJQKGPVJW-MRXNPFEDSA-N	397.272	2.970	30	40	GFEB	
Cc1ccc(NC(=O)[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\O)cc1C	8653206	LKAMYLCSGPMDKS-XBYUIDQRSA-N	379.416	2.879	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1	101309613	LBYAGFCDGPENPK-NFDYJCEPSA-N	390.530	2.586	30	40	GFEB	
Cc1sc2nc(CN3CCN(c4cccc(F)c4C#N)CC3)[nH]c(=O)c2c1C	57797720	LLCPFXVNDXHGQK-UHFFFAOYSA-N	397.479	2.934	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(N3CCOCC3)o2)nc1	59303282	HERMSNVAHMRKOK-RQZCQDPDSA-N	396.201	2.628	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCOc2ccccc21	24907315	OLPKCGOFNZICKQ-SFHVURJKSA-N	375.432	2.790	30	40	GFEB	
Cn1c(N)c2c(=O)n(C)c(-c3ccc(Cl)cc3Cl)cc2c(C#N)c1=O	68754841	HXAOKRWLKJQBBN-UHFFFAOYSA-N	375.215	2.665	30	40	GFEB	
COc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCO)cc1	9329592	LKIHTAAFZPUJHV-YQTMQXCNSA-N	379.412	2.665	30	40	GFEB	
Cn1c(CN(C(=O)CN2CCOCC2)c2ccccc2)c(C#N)c2ccccc21	19831037	IACBXHAROJKJKV-UHFFFAOYSA-N	388.471	2.915	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C=O)NC(=O)OC(C)(C)C	218664153	BQXMCPXMFHMVIY-VBQJREDUSA-N	387.885	2.703	30	40	GFEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc1	19904164	RNLPEISIYYJUAF-IBGZPJMESA-N	394.427	2.806	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccco1	13683735	SWOOJJYFRICRKA-IBGZPJMESA-N	393.443	2.911	30	40	GFEB	
CSCC[C@@H](NOC(=O)Cc1ccccc1)[P@](=O)(O)c1ccccc1	1643409	AXKVUUYOQMFTKZ-KRWDZBQOSA-N	379.418	2.952	30	40	GFEB	
O=C(CC/C(O)=N/c1nc(-c2ccccn2)n[nH]1)c1ccc2c(c1)OCCO2	58193064	RIQGMHDABSAULC-UHFFFAOYSA-N	379.376	2.889	30	40	GFEB	
CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@@H]1c1cccs1	6497390	WQIUVLYVOLEUQQ-QGZVFWFLSA-N	383.429	2.870	30	40	GFEB	
COc1ccc(CN2CNC(=Nc3nc(C)c4cc(OC)ccc4n3)NC2)cc1	19320586	YELHGBMCFPAYBT-UHFFFAOYSA-N	392.463	2.553	30	40	GFEB	
O=C(NCC#CCN1CCc2ccccc2C1)c1cncc(Br)c1	77197639	YYPVXRIUPKWGRZ-UHFFFAOYSA-N	384.277	2.636	30	40	GFEB	
C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225024948	ZCDPMHNEILDKBF-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	95116733	GKONPYHZOSBNIR-SFHVURJKSA-N	389.415	2.595	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC	40025624	DSUXWVHZSLNZBE-UHFFFAOYSA-N	376.453	2.953	30	40	GFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(NC(=O)c2ccccc2)CC1	10778279	HVMXUEUNMMLKDI-MRXNPFEDSA-N	377.444	2.747	30	40	GFEB	
N#Cc1c(SCC(=O)NCC(=O)O)nc2c(c1C(F)(F)F)CCCCC2	8382619	CYNMGDDIVUCWPZ-UHFFFAOYSA-N	387.383	2.534	30	40	GFEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc2c(c1)OCCO2	224826421	MXWLMLYHAVUGLK-UHFFFAOYSA-N	389.429	2.626	30	40	GFEB	
CCOc1ccccc1-n1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)n1	256047755	OMHLYWHZEPGFHA-UHFFFAOYSA-N	388.475	2.860	30	40	GFEB	
N#CCCOCCSc1nc2cc([N+](=O)[O-])ccc2n1CCOCCC#N	5740904	VDCKUNBQISQITR-UHFFFAOYSA-N	389.437	2.897	30	40	GFEB	
N#Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCCC3)cc1	12849557	FQCRGDTZSCWAJQ-UHFFFAOYSA-N	383.473	2.744	30	40	GFEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N\Cc3ccccc3)NC2=O)c1	6008625	XKPAKBDDTWAPIN-QGZVFWFLSA-N	399.472	2.820	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)cc(Br)c1O	409408057	OUNHXMSERFRJCG-QQXRRDQMSA-N	395.640	2.949	30	40	GFEB	
CC[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1sc2c(c1C#N)CCCC2	8814430	FOYFKTWCLOVLJN-NSHDSACASA-N	388.522	2.962	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cc(OC)ccc1OC	66088152	YCVHNHUQCRXESJ-KRWDZBQOSA-N	387.388	2.522	30	40	GFEB	
N#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4c(c3)OCO4)CC1)O2	225823675	RLEHQNAVCCRZPT-UHFFFAOYSA-N	390.395	2.927	30	40	GFEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1	575422092	MEJRXAXEUWATQA-SFHVURJKSA-N	379.503	2.594	30	40	GFEB	
C[N+]1(C)[C@H]2C[C](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21	1560410109	KWZRIWJEQOYRLF-AZQPONJRSA-N	391.514	2.509	30	40	GFEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccnc1)c1ccc(F)cc1	5409204	YUEWZOOIHCAHEP-SJLPKXTDSA-N	382.391	2.978	30	40	GFEB	
COc1c2c(cc3c1[C@@H](C#CCNc1cccc([N+](=O)[O-])c1)N(C)CC3)OCO2	20113571	LCYSYEGHQFTREX-QGZVFWFLSA-N	395.415	2.977	30	40	GFEB	biogenic
Cc1c(C#N)c(SCC(=O)NC[C@@H]2Cc3ccccc3O2)nc2c1CCC2	53570190	IOTKLHMKWNSVBF-HNNXBMFYSA-N	379.485	2.962	30	40	GFEB	
CC(=O)c1ccc(N2CCN(C(=O)COc3cccc(C#N)c3)CC2)c(F)c1	25049803	IPLNSALKSXDVKQ-UHFFFAOYSA-N	381.407	2.628	30	40	GFEB	
C[C@H]1CN(C(=O)C2CCC2)/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)S1	103027028	FLZGAHNBEMKZNU-HNAMICAMSA-N	381.523	2.688	30	40	GFEB	
COC(=O)c1ccc(/N=C2\C=C(N3CCOCC3)C(=O)c3cccc(O)c32)cc1	2239579	TVEZUQTVYHUNOD-HAVVHWLPSA-N	392.411	2.712	30	40	GFEB	
CC(C)([C@@H](C#N)C(N)=O)[C@@H](C(N)=O)c1nc(-c2ccc(Cl)cc2)cs1	28465551	JCZPTIDCKVLIMB-AAEUAGOBSA-N	376.869	2.684	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2C)cc1	48366912	VUFWSFPHBAQSMU-HXUWFJFHSA-N	382.485	2.884	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2)n(C)c1=O	4249375	GRLBBDRZOMLIGV-UHFFFAOYSA-N	385.855	2.668	30	40	GFEB	
N#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])c(C(=O)O)nn(-c2ccccc2)c1=O	409205063	KPMCDTKYJKJRAO-ZHACJKMWSA-N	388.339	2.881	30	40	GFEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(SC)cc1	224985012	AUZIPOOEVBGHBM-UHFFFAOYSA-N	390.486	2.843	30	40	GFEB	
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)N1CCN(c2ccccc2)CC1	96346234	WLLTUTGZMRHDLK-UHFFFAOYSA-N	394.456	2.724	30	40	GFEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)c(C#N)c1C1CC1	113564696	RWSAHPMUMPEIJT-OAHLLOKOSA-N	389.440	2.709	30	40	GFEB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1C#N	7304008	NMOGLNJXSJDILF-UHFFFAOYSA-N	397.378	2.836	30	40	GFEB	
CCCCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	1854740	NUGFLLDNXAETSY-UHFFFAOYSA-N	389.544	2.780	30	40	GFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc2cccnc12	36440984	ZQKOPIBQZNXHOK-UHFFFAOYSA-N	394.456	2.958	30	40	GFEB	
C=CCNC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	409062109	NRYXQJPFAHICHU-UHFFFAOYSA-N	376.453	2.627	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1	408564254	XKWUEEPMGQMZIL-RHSMWYFYSA-N	381.354	2.966	30	40	GFEB	
CC(C)(C)n1cc([C@H]2N(C(=O)Cc3ccc(C#N)nc3)CC23CCOCC3)cn1	606444709	STQNAPQUEXUEFW-HXUWFJFHSA-N	393.491	2.828	30	40	GFEB	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)N(c2nc(N)ncc2Cl)CC3)no1	95917926	YZLVZEPJQXFXFT-HXUWFJFHSA-N	395.850	2.962	30	40	GFEB	
COc1ccc(S(=O)(=O)C/C(O)=N/c2nnc(C(F)(F)F)s2)cc1	1397849	DVLSRWHPHFXUBF-UHFFFAOYSA-N	381.357	2.627	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ncccc2c1=O	31615247	ANMAQSJTTQASTC-UHFFFAOYSA-N	382.445	2.717	30	40	GFEB	
COc1cc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc(Cl)c1OC	29207580	NADXCTZLODXGIG-UHFFFAOYSA-N	386.839	2.586	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccncc1	103984391	VLEKKJFVRQIODA-LFVOPCPISA-N	396.443	2.857	30	40	GFEB	
COC(=O)c1ccccc1S(=O)(=O)/N=C(O)/C=C/c1ccccc1OC	46928507	JMMGURSARSPDEN-VAWYXSNFSA-N	375.402	2.840	30	40	GFEB	
N/C(=N/OCC(=O)N1CCCc2ccccc21)c1cccnc1N1CCCCC1	58498366	NAIBGYDULFLWGL-UHFFFAOYSA-N	393.491	2.688	30	40	GFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCO)c1	5489986	BIXDKOUUQSVMSC-KRWDZBQOSA-N	387.819	2.919	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634129	MCJFTXGMZOUSGI-GGNAOWBESA-N	386.926	2.988	30	40	GFEB	
CCOC1=NN(c2ncccc2N)C(=O)/C1=N/c1ccc(N(CC)CC)cc1	16678183	AISANCBUYSGJAZ-HAVVHWLPSA-N	380.452	2.979	30	40	GFEB	
NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O	3214201	GZRKEGHDPCQCHJ-SSDVNMTOSA-N	389.440	2.813	30	40	GFEB	
C=CCNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1	7190214	KPOZPXUYQUTVKX-CQSZACIVSA-N	397.566	2.818	30	40	GFEB	
CCOc1ccccc1NC(=O)NCC1CCN(c2nccnc2C#N)CC1	206608659	MJXSRPUUSQBCPM-UHFFFAOYSA-N	380.452	2.785	30	40	GFEB	
N/C(=N/OCC(=O)Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)cc1	29465528	XSKWFCFFRLJLJI-UHFFFAOYSA-N	375.812	2.777	30	40	GFEB	
COc1ccc(S(=O)(=O)/N=C(\O)c2cc(NC(C)=O)ccc2F)cc1C	60044017	MUMKMYVTKDHWQO-UHFFFAOYSA-N	380.397	2.795	30	40	GFEB	
COc1ccc(C(=O)N2CCC[C@@H](C(=O)/N=C3\NCCS3)C2)c2ccccc12	52585532	PLWVYVVCEOFMKS-CQSZACIVSA-N	397.500	2.920	30	40	GFEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccnc(Cl)c2)cc1	102787621	MNBWPFAGEMYNBE-LTGZKZEYSA-N	392.868	2.800	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1	22258653	TUVHLCNAUFIPEQ-QGZVFWFLSA-N	383.473	2.906	30	40	GFEB	
CCN(CC)c1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	4867957	PSKCEZHOPWKMHM-XDHOZWIPSA-N	391.453	2.534	30	40	GFEB	
COCc1cc(C)nc(N/N=C/Cc2cc(OC)c(O)c([N+](=O)[O-])c2)c1C#N	408723084	ZHWFWRXYQCKTIW-DENHBWNVSA-N	385.380	2.671	30	40	GFEB	
CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2sccc2C#N)CC1=O	9512213	NFWPLCSZUFQGHZ-OAHLLOKOSA-N	397.456	2.717	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@@H]3COCCN3C(=O)NCCCC#N)c2C)c1	541516297	IAGPVIKGWRYSDD-IBGZPJMESA-N	397.479	2.884	30	40	GFEB	
C=CCNc1nc([C@@]2(C)C[C@]3(C[C@H](COCC(C)C)OC3=O)C(=O)O2)cs1	12382338	RZFJFXKWEQFWGW-ZNOIYHFQSA-N	394.493	2.878	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(C)c(C)n23)n(C)c1=O	4370482	NUMYBWRRBDUNBO-UHFFFAOYSA-N	391.475	2.948	30	40	GFEB	
C=CCN(CC(=O)N[C@H]1CCCC[C@H]1C)S(=O)(=O)c1ccc(OC)cc1	36858705	NFPBHXWEYUOXQK-QAPCUYQASA-N	380.510	2.567	30	40	GFEB	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	1431735	NYBWTNBRNJLJRU-OAHLLOKOSA-N	381.432	2.663	30	40	GFEB	
CNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccccc2)S1	2239360	QUEOYEDNHWNTRL-SLNYWTKHSA-N	383.473	2.963	30	40	GFEB	
COc1ccc(Cl)cc1/C=C/C(O)=N/S(=O)(=O)c1ccc(C(N)=O)cc1	48511008	HXCMRRGGSGWJPR-RUDMXATFSA-N	394.836	2.806	30	40	GFEB	
CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218668739	CUDZMCHMQZJDDB-GPMSIDNRSA-N	381.494	2.612	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	32502878	KEGZLJOHRQKORN-IUTYPILCSA-N	384.498	2.863	30	40	GFEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(F)cc2)cc1	224925260	SSQDSRARDDFUPX-UHFFFAOYSA-N	379.409	2.759	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(OC)c(OC)c2)cc1OC	5408823	DRZARGNCZMMRNG-SFHVURJKSA-N	399.399	2.587	30	40	GFEB	
C=CCOc1c(Cl)cc(CNCCCSc2nnnn2C)cc1OC	7540504	RZWBNDWQUVSHMN-UHFFFAOYSA-N	383.905	2.709	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(\[C@H]2CCC[C@@H]2C)N2CCOCC2)cc1	104075318	DVOJOFTYBXOXGG-DNQCEXJKSA-N	393.509	2.501	30	40	GFEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCCn3ccnc3)c2)c1	48374927	YAUQRIWHWGCQNH-UHFFFAOYSA-N	388.427	2.891	30	40	GFEB	
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	5167924	NYQPUEIQMATYLX-OAQYLSRUSA-N	390.443	2.559	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	6238975	FKZWUXUVBHKKEQ-LJQANCHMSA-N	397.427	2.929	30	40	GFEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OC	408902522	IZFOOIAADUVXMS-XYOKQWHBSA-N	392.864	2.726	30	40	GFEB	
N#CCOc1ccc(/C=C/C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1	15381928	BBPCLTZVKPYFHJ-JXMROGBWSA-N	392.415	2.859	30	40	GFEB	
COc1ccccc1N=C1NC(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)S1	408721794	YRWVKWAUUNIWSB-BOPFTXTBSA-N	394.456	2.777	30	40	GFEB	
COc1ccc(-n2cc(C(=O)c3cc(C)ccc3O)cc(C#N)c2=O)cc1OC	5861920	PRSLJLCRYNYMJQ-UHFFFAOYSA-N	390.395	2.971	30	40	GFEB	
C=CCNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(OC)cc2)ccc1F	40070068	NNDBGARBNKLCJP-UHFFFAOYSA-N	392.452	2.571	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccccc1F	20219594	NKHJSPCDAZXEPN-SFHVURJKSA-N	383.423	2.751	30	40	GFEB	
N#Cc1cccnc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(F)ccc23)CC1	32091807	KJCJWAGSFXAYHG-GOSISDBHSA-N	379.395	2.522	30	40	GFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1ccc(N3CCCCC3)cc1)N2	7586373	MUXISMBGNJFXPS-VKAVYKQESA-N	394.475	2.597	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccco2)/C1=C(\O)c1ccccc1	102877749	BDMBZAHGGWKHPV-SELCWUDQSA-N	377.400	2.988	30	40	GFEB	
C#CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Cl	59139473	DZFCGTFCBYKVBY-UHFFFAOYSA-N	383.256	2.604	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc1C	12624384	GYEYFTAZJKSSSD-DJJJIMSYSA-N	388.493	2.973	30	40	GFEB	
N#Cc1ccc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1	12889019	JATOODNJZCDJTL-UHFFFAOYSA-N	379.445	2.628	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)c1	6134378	BMTIGSRBRYIJJP-GOSISDBHSA-N	382.416	2.705	30	40	GFEB	
O=S(=O)(/N=C(/N=C1/NCCS1)c1ccccc1)c1cc(F)ccc1F	8574750	TYVLTWWROPXVKF-UHFFFAOYSA-N	381.429	2.793	30	40	GFEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1	14185505	ORTIXDANTOIZKI-QRBZPYHOSA-N	375.428	2.838	30	40	GFEB	
C=C(C)Cn1nc(C)c(CCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1C	217624014	UBGBGXQREBXFEX-RBUKOAKNSA-N	394.519	2.816	30	40	GFEB	
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cccc(Br)c1	90610501	ZBVOVFQSTYQUGD-UHFFFAOYSA-N	388.217	2.990	30	40	GFEB	
N#Cc1cccc(C2(NC(=O)c3cccc(Cn4cncn4)c3)CCOCC2)c1	585123984	XVFOCKCFIPXGPS-UHFFFAOYSA-N	387.443	2.634	30	40	GFEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(Cc5ccc(C#N)cc5)C[C@@H]4C3)ncn2)n1	585615848	NGTXACDKNDIOEJ-NHCUHLMSSA-N	399.502	2.719	30	40	GFEB	
C#C[C@@](C)(O)[C@H]1C=C2C(C)(C)CCC[C@]2(C)n2c(=O)c3ccccc3c(=O)n21	755055	NZZNTRXWOXNNDD-YFXJRYMSSA-N	378.472	2.954	30	40	GFEB	
C/C(NC(=O)c1ccc(Cl)cc1)=C1\C(=O)c2ccccc2S(=O)(=O)N1C	9418654	LLNDKSFWVFNXQX-WJDWOHSUSA-N	390.848	2.818	30	40	GFEB	
Cc1c(/N=C/c2c(O)c3ccccc3n(C)c2=O)c(=O)n(-c2ccccc2)n1C	102478549	YRAREZRGRFKPBC-YDZHTSKRSA-N	388.427	2.793	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101301068	SXEDJOBHAVENOG-QJGXAYKQSA-N	386.926	2.988	30	40	GFEB	
COc1ccccc1[C@@H]1C[C@H]1C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1	107023289	VGFODWDUTHEJOB-LSDHHAIUSA-N	390.848	2.829	30	40	GFEB	
C[C@@H](C(=O)Nc1cccc2ncccc12)N1CCN(c2cc(C#N)ccn2)CC1	12972599	PJPREOJWUOKGQO-INIZCTEOSA-N	386.459	2.651	30	40	GFEB	
CN(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1	13055964	HXJDPXYOZCLDAS-UHFFFAOYSA-N	397.456	2.534	30	40	GFEB	
CCC(CC)CN(CCC#N)c1ncnc2c1ncn2C[C@@H](O)[C@@H]1CCCO1	1614994980	REPOCKTYCCUPNT-SJORKVTESA-N	386.500	2.522	30	40	GFEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1	101021386	IYWMQBFSTSDQBX-NJKWGMGQSA-N	376.368	2.786	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3c(c2)OCO3)nc1	7785132	JDSHWJHGKMKVJB-DEDYPNTBSA-N	390.465	2.677	30	40	GFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc(O)c2)cc1	102542337	MXYBFHIIRXPHOO-WOOAAIBNSA-N	397.427	2.859	30	40	GFEB	
C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)C(F)(F)F)c1	5516822	SOSJEDCGZNRYPR-NHDPSOOVSA-N	385.367	2.890	30	40	GFEB	
COC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	409406687	KRXKBIOEEDNOMC-STEAMIEHSA-N	390.395	2.874	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3c(Cl)cc(Cl)cc32)cc1	17126321	WAYNVXJVCNYXMH-UHFFFAOYSA-N	384.244	2.937	30	40	GFEB	
C#CCOc1ccc(C[C@@H]2SC(=S)N(CCOC)C2=O)cc1OCC	6960603	FAWGMKGGEBXECA-INIZCTEOSA-N	379.503	2.515	30	40	GFEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCOC)ccc1O	102879799	IZMLMXQJUZBXDT-WOOAAIBNSA-N	397.427	2.859	30	40	GFEB	
N=C(N/N=C\c1cc(Cl)ccc1O)C(=N)N/N=C\c1cc(Cl)ccc1O	104369033	LMUZAXCSJWRMCK-BDVMWVQXSA-N	393.234	2.906	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Nc3cccnc3N3CCCC3)CC2)nc1	44542276	KNSZEIWXEWKJMQ-UHFFFAOYSA-N	376.464	2.804	30	40	GFEB	
C=CCc1ccc(OS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1	12876062	RBDAGUBCFCSDDJ-UHFFFAOYSA-N	375.402	2.522	30	40	GFEB	
CN(CC(=O)Nc1ccc(F)cc1)CC(=O)N(CCC#N)c1ccccc1F	13097657	WHUQQQOENPHAHB-UHFFFAOYSA-N	386.402	2.782	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	36638742	HUOSMMHJPDLFRQ-JSFFGRFKSA-N	398.525	2.511	30	40	GFEB	
CCN(CCC#N)C(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3	97492022	KZFSBMSGKXWBBS-UHFFFAOYSA-N	390.534	2.728	30	40	GFEB	
CC(C)Nc1nc2c(c(NC3CC3)n1)CN(C(=O)c1cccc(C#N)c1)CC2	96254176	UAULVXFSDOCDLO-UHFFFAOYSA-N	376.464	2.941	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccccc2OC)cc1OC	5408738	KVJRXEGTUPQQEP-SFHVURJKSA-N	383.400	2.921	30	40	GFEB	
CCN(CC)CCn1c(N)[n+](CC(=O)c2ccc(OC)cc2)c2ccccc21	100855228	NKBJJTOKVOASSW-UHFFFAOYSA-O	381.500	2.744	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3ccccc3C)C(O)=N2)cc1	20101155	DHJCORUUWDBJMI-MRXNPFEDSA-N	378.436	2.563	30	40	GFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1	4498403	YMJNCUBDDGKEEB-CPNJWEJPSA-N	389.411	2.538	30	40	GFEB	
CN1CC[C@H](COCc2cccnc2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306136676	PZYMSAOCGMGRTA-IBGZPJMESA-N	390.487	2.706	30	40	GFEB	
O=S(=O)(/N=C(\O)Cc1ccccc1)c1ccc(/N=N/N2CCOCC2)cc1	15990426	WXBUJKCBWDXJHV-XUTLUUPISA-N	388.449	2.905	30	40	GFEB	
O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)SC(N/N=C\c2ccco2)=N1	4498064	VWSGVVBYBRFWRZ-ODGFMFMFSA-N	376.825	2.883	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)c1	16120850	CDLFBWQMZIHESZ-UHFFFAOYSA-N	395.234	2.893	30	40	GFEB	
COc1cc(NC(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1	2647373	REMOMSQKDFOMJN-UHFFFAOYSA-O	377.420	2.861	30	40	GFEB	
O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	100494968	PWTGKISOHJIBPR-UHFFFAOYSA-N	389.136	2.537	30	40	GFEB	
C[C@@H](OC(=O)CCc1nc2ccccc2oc1=O)C(=O)Nc1cccc(C#N)c1	12774727	XRXVHCNOJIHGSY-CYBMUJFWSA-N	391.383	2.563	30	40	GFEB	
C=CCn1c(C)nnc1S[C@@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1	7026449	DVAMEULVNQVYKC-NSHDSACASA-N	380.495	2.508	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1	36638767	RHTSVQLCDMEBSJ-XLLIUMLASA-N	380.535	2.951	30	40	GFEB	
C#CCOc1ccc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Br	5850879	DCSDPKBKWKZQNX-MDWZMJQESA-N	379.235	2.568	30	40	GFEB	
COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc4c(c3)n(C)c(=O)n4C)S2)cc1	4544567	GMSZOEUQCUXSFS-BOPFTXTBSA-N	394.456	2.777	30	40	GFEB	
Cc1nc(N2CCN(c3cc(C#N)c4ccccc4n3)CC2)cc(-n2cccn2)n1	1889231428	HPHSAEUHBHAGEE-UHFFFAOYSA-N	396.458	2.717	30	40	GFEB	
CCCCCCNc1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccccc3c(=O)n12	3187153	BEYJXYPOCPAJDL-UHFFFAOYSA-N	388.431	2.948	30	40	GFEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OC)c(=O)n3n2)cc1	3649252	FHJMWOPWAPGYLL-AQTBWJFISA-N	391.452	2.939	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccccc1F	5576864	SFDLJUURWIAPHX-SELCWUDQSA-N	386.398	2.948	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(N2CCN(C)CC2)nc1	14520890	NRYDHVFZBFVTKE-UHFFFAOYSA-N	390.447	2.650	30	40	GFEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408930564	YURWFLWNIKUBLL-YYWHJSAJSA-N	378.450	2.559	30	40	GFEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)[C@@H]2CC(=O)N(Cc3ccco3)C2)n1	42370161	ORBVMXAJNDERIS-GFCCVEGCSA-N	381.392	2.710	30	40	GFEB	
CC(C)NC(=O)c1cnn2c1C[C@@H](CNc1snc(Cl)c1C#N)CC2	583622908	DIJWWPUHHVWKJN-JTQLQIEISA-N	378.889	2.677	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	19904606	OWQCMWIYXLZCHO-FQEVSTJZSA-N	386.492	2.817	30	40	GFEB	
COc1cc(CC/C(O)=N/S(=O)(=O)c2ccccc2)cc(OC)c1OC	1613249	UBSZOLJIGJFDFI-UHFFFAOYSA-N	379.434	2.990	30	40	GFEB	
Cc1ccc(OCc2nc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)cs2)cc1	42157076	IJYRYKHFUWTHPI-UHFFFAOYSA-N	394.456	2.609	30	40	GFEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1NC(=O)c1c[nH]c2ccccc12	3235958	QLPJOBBIJIWDOA-UHFFFAOYSA-N	389.440	2.635	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2C#N)c1	6648263	OVRNBEKCHBAZRH-UHFFFAOYSA-N	387.461	2.606	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O	409136765	ZISIRWPTGCNZPJ-LDADJPATSA-N	379.416	2.959	30	40	GFEB	
C[C@H](CC(=O)c1cccs1)NC(=O)c1ccc(-n2ncc(C#N)c2N)cc1	89894753	UJBMYZOZSPLASY-GFCCVEGCSA-N	379.445	2.779	30	40	GFEB	
C=CCn1c(SCCOc2ccc(C)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	21999346	WSYKJPYHGHAGAA-OAHLLOKOSA-N	393.534	2.846	30	40	GFEB	
CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@H]1c1cccs1	12512504	LQJPZWROUGSEIE-KRWDZBQOSA-N	383.429	2.870	30	40	GFEB	
COc1ccc(CN2CCCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1	8772503	BQLNTTHHUVCTJW-UHFFFAOYSA-N	379.460	2.680	30	40	GFEB	
CN1CCN(c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)CC1	409032463	JBAKWKHHVJYDII-WNFQYIGGSA-N	376.276	2.745	30	40	GFEB	
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CC#N)cc2)cc1Cl	224960472	UNRDNTZOYFFKBN-UHFFFAOYSA-N	394.836	2.695	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NCc1ccc(C(=O)c2ccco2)s1	206679654	LIDAFHBLALCKLS-UHFFFAOYSA-N	379.397	2.699	30	40	GFEB	
C=CCN(CC=C)C(=O)COC(=O)C1(NC(=O)NCc2ccccc2)CCCC1	11301138	YBABPQQHEWUEBG-UHFFFAOYSA-N	399.491	2.542	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5374872	ZREFLFANULKGAP-WFDFJMSYSA-N	386.926	2.988	30	40	GFEB	
N#Cc1c(N)n(-c2ccccc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	9086538	PNLRXVXNLCSBNQ-UHFFFAOYSA-N	375.304	2.844	30	40	GFEB	
CCCCCCCn1c(CN2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	96021413	KRFFPLIJQXJNPV-MRXNPFEDSA-N	389.544	2.636	30	40	GFEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/Cc1ccco1	408533715	KOXGYMXBCQENAA-AGZSBTIMSA-N	390.193	2.512	30	40	GFEB	
COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC	31829102	MZOWRDVJTQNQLQ-IUXPMGMMSA-N	390.308	2.664	30	40	GFEB	
CSc1nnc(/N=C(\O)C2=C(c3ccccc3)S(=O)(=O)CCO2)s1	31818767	YDZJSUPRGJDMAN-UHFFFAOYSA-N	383.476	2.662	30	40	GFEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnnn2Cc2cccs2)n1	8339924	ANGIAXWRTNMNGJ-LLVKDONJSA-N	376.492	2.516	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C)cc2)N2NN=NC2=N1	1417457	IAINCZXWTXPYFB-QGZVFWFLSA-N	375.388	2.903	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311949	PIQTZBRVMRXRRX-JYVUULFMSA-N	379.290	2.615	30	40	GFEB	
C#Cc1ccc(-c2ccc(OC[C@@H](O)CN3C(=O)C(C)(C)N=C3O)cc2)cc1	2197796	UWGKXHYHLSWQNQ-SFHVURJKSA-N	378.428	2.609	30	40	GFEB	
Cc1ccc(/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)S2)cc1	4451445	HQOKUUFJPOZXDV-INIZCTEOSA-N	383.429	2.972	30	40	GFEB	
Cc1cccc([C@H]2c3c(nc(N4CCC(C)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)c1	67320945	UPZCYDIFHIYUOR-HZPDHXFCSA-N	377.448	2.538	30	40	GFEB	
COc1cc(N2CCCC2)c(OC)cc1C=Nn1c(O)nc2ccccc2c1=O	409353558	NFVIDFAOMJGXIV-UHFFFAOYSA-N	394.431	2.602	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(OC)c2)S(C)(=O)=O)cc1	218253628	XQMXZHYTBLQEHR-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
N#Cc1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)c1	38655253	DEHNTMOOPRQERS-UHFFFAOYSA-N	379.441	2.947	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1Br	226694104	MBOJTMSKDIDBCS-FGSXFYGDSA-N	389.249	2.989	30	40	GFEB	
CCOc1ccccc1/C=N\NC(=N)C(=N)N/N=C\c1ccccc1OCC	17310834	DRAPPKZVHGCANG-GACBQCINSA-N	380.452	2.986	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@H](n2ccc(B3OC(C)(C)C(C)(C)O3)n2)C1	381926390	PYEACJCJNWBZAB-AWEZNQCLSA-N	377.294	2.754	30	40	GFEB	
Cc1[nH]c2ccccc2c1[C@@H](C(=O)O)N1CCN(c2ncccc2C#N)CC1	32103208	ZJFWWEYTUMPZSS-IBGZPJMESA-N	375.432	2.691	30	40	GFEB	
N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1	20720037	XUXIJKMVPFLPOU-INIZCTEOSA-N	391.269	2.587	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	2621305	HCHPLEIRAZYFKA-UHFFFAOYSA-N	389.455	2.683	30	40	GFEB	
C[C@@H](C/C(O)=N/S(=O)(=O)CCC(=O)OCc1ccccc1)n1cccc1	89894542	ICXUNMKNAXFXOX-HNNXBMFYSA-N	378.450	2.859	30	40	GFEB	
CNc1nc(N/N=C\c2ccc(Cl)cc2Cl)nc(N2CCOCC2)n1	15134908	ADIOPUDXOMVEQV-OCKHKDLRSA-N	382.255	2.503	30	40	GFEB	
CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)s1	35288665	FOWTVKKDQUJWNS-UHFFFAOYSA-N	399.457	2.980	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCCCCC1	40268707	IAKOZXDRVUCEBM-UHFFFAOYSA-N	378.454	2.745	30	40	GFEB	
N#Cc1ccc(-n2nccc2NC(=O)[C@@H](C[C@@H]2COCCO2)C(F)(F)F)cc1	597232996	YDVPAROHSIFLNA-HUUCEWRRSA-N	394.353	2.666	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4CC)c(C)cn23)n(C)c1=O	4911973	AESCKFDIODLSJI-UHFFFAOYSA-N	377.448	2.586	30	40	GFEB	
CCOc1cc(/C=N/n2cnc3c([nH]c4ccc(OC)cc43)c2=O)ccc1O	2374132	QKXRASNCDWVDDV-LSHDLFTRSA-N	378.388	2.873	30	40	GFEB	
O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)N/C(=N/Cc2ccco2)N1	4992874	MZKKAHOFXAYTPG-ZDUSSCGKSA-N	381.219	2.559	30	40	GFEB	
C#CCN(Cc1cc(O)n2ncc(C(=O)OCC)c2n1)[C@@H]1CCc2ccccc21	48366327	RNLGPYRCGLEUEZ-LJQANCHMSA-N	390.443	2.734	30	40	GFEB	
C=CCN1CC2=C(C1=O)[C@H](c1ccc(OCc3ccccc3)cc1)NC(=O)N2	7777849	UFQUGAILXPCCPA-FQEVSTJZSA-N	375.428	2.902	30	40	GFEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	9089312	YXWDQCYJQWNZPI-UYTDBDHRSA-N	389.766	2.985	30	40	GFEB	
C#CCOc1c(/C=N/n2c(S)nnc2CC)cc(Br)cc1OC	408874721	FTHSYUQTHISMNC-RQZCQDPDSA-N	395.282	2.795	30	40	GFEB	
N#Cc1ccc(N2C[C@@H]3CCN(S(=O)(=O)c4ccccc4Cl)[C@H]3C2)nc1	1889191977	LCMJBMGRYGZECP-HOCLYGCPSA-N	388.880	2.506	30	40	GFEB	
C=CCn1c(C)nnc1S[C@@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C	29788457	LWNOZOAUBIDUQV-AWEZNQCLSA-N	387.509	2.625	30	40	GFEB	
CO[C@@H]1Oc2ccc(Cl)cc2C(=O)[C@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137797	UEPNYMYZKAVLNT-PAPVNEROSA-N	394.836	2.554	30	40	GFEB	
C=CCc1c(OCC(=O)Nc2ccc(O)cc2)ccc2nc3n(c(=O)c12)CCC3	20760901	MPMFTMQLXMYLBW-UHFFFAOYSA-N	391.427	2.794	30	40	GFEB	biogenic
O=C1C[C@@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CN1CCc1ccccc1	48275262	VOOPBXLPWDYWAQ-OAHLLOKOSA-N	376.420	2.546	30	40	GFEB	
Cc1nn(C)cc1[C@@H]1C(C(=O)c2ccco2)=C(C(F)(F)F)Nc2ncnn21	17077337	GTMGGBVZBGHLLG-GFCCVEGCSA-N	378.314	2.627	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccccn1	5488605	YJFXAXJFDVWCBM-LFVOPCPISA-N	397.450	2.984	30	40	GFEB	
C=C(Br)CNC(=O)c1cc(Br)c2c(c1)OCCO2	84544141	PHDHUCIPIWGQGU-UHFFFAOYSA-N	377.032	2.859	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1	32508292	RHTSVQLCDMEBSJ-XWOQCGTDSA-N	380.535	2.951	30	40	GFEB	
C=CCN(c1ccc(C(=O)Nc2nnc(SCC)s2)cc1)S(C)(=O)=O	224718874	AOJOKFYWAHOAHU-UHFFFAOYSA-N	398.535	2.854	30	40	GFEB	
C#CCOc1cccc(CN2CC[C@@H](c3cc(O)nc(N4CCCC4)n3)C2)c1	12365906	JFVAFRDVWAUTLC-GOSISDBHSA-N	378.476	2.784	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1	100455362	FGZOTZRPRXNEHA-LFVOPCPISA-N	397.427	2.859	30	40	GFEB	
N#CCN(C(=O)CSc1nnc(NC[C@H]2CCCO2)s1)c1ccccc1	21731577	KYLQNJOWOUWDQS-CQSZACIVSA-N	389.506	2.778	30	40	GFEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H](NC(C)=O)C(C)C)c2)c1	12934648	LEMAGPMSCQFHKO-OAQYLSRUSA-N	392.455	2.972	30	40	GFEB	
CCOC(=O)c1c(C)oc2c1/C(=C\NN1CCN(C)CC1)C(=O)c1ccccc1-2	13041474	NILJWOFUNCAIEK-GHRIWEEISA-N	395.459	2.721	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccncc1	13731470	DVAWVYCGQRYCEC-LJQANCHMSA-N	390.443	2.703	30	40	GFEB	
C#CCN(Cc1ccc(F)cc1)C(=O)c1cccc(S(=O)(=O)NCC=C)c1	60167114	UBGXXRKNEMTMHR-UHFFFAOYSA-N	386.448	2.566	30	40	GFEB	
O=C(O)c1cccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	408962230	RDENHVCNWKDEBB-YDZHTSKRSA-N	391.427	2.949	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C	32505717	AFZSSDSLKRUFJG-IOCLLSQSSA-N	380.535	2.951	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2ncccc2c1=O	31615109	XADJEAGYXLMDCD-UHFFFAOYSA-N	382.445	2.717	30	40	GFEB	
C=CCN(Cc1nc(N)nc(N(C)C)n1)Cc1ccc(Br)s1	23652981	WUCURGUUDSCVMJ-UHFFFAOYSA-N	383.319	2.532	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314505	ZEOBFFXQIMWBPS-XUMKSBJFSA-N	379.290	2.615	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N(C)C2CCCCC2)ccc1OCC#N	57945561	HWYTWIZQIISXFB-PKNBQFBNSA-N	386.448	2.945	30	40	GFEB	
CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2356088	KXLHOFKVMZEIQW-KRWDZBQOSA-N	395.507	2.968	30	40	GFEB	
CN(C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CCCCC1	17357015	RICNYUUIGALCLD-UHFFFAOYSA-N	389.521	2.750	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	6239001	FKZWUXUVBHKKEQ-IBGZPJMESA-N	397.427	2.929	30	40	GFEB	
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1N	6946277	AUTPCRGMIRTLFG-UHFFFAOYSA-N	388.840	2.816	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccnc2)cc1	19153203	CXFKLOWNSOBSCH-IEBWSBKVSA-N	394.427	2.848	30	40	GFEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H]2[C@H](C)[C@@H](OC)C2(C)C)cc1	95987374	DWUWTAUQRXPGTL-IAOVAPTHSA-N	395.525	2.674	30	40	GFEB	
CCn1ncc([C@H]2[C@@H]3C(=O)CC(C)(C)C[C@@H]3O[C@@H](N)[C@H]2C#N)c1C(F)(F)F	408717920	OEODFQBFRFLSSI-WTIQCDBZSA-N	384.402	2.834	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C	245228716	CZPNQCGYNXJDSA-IFAXXMLQSA-N	380.535	2.951	30	40	GFEB	
COc1ccc(CCC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cc1	252523075	BVAYHFQPEOIRRG-SAABIXHNSA-N	380.448	2.796	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2C#N)ccc1OCC#N	3327502	CEWDMNLVJJOFIU-VQHVLOKHSA-N	391.383	2.664	30	40	GFEB	
COc1ccc(OC)c(CN2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1	12526705	PTKJLADPWXDJNO-UHFFFAOYSA-N	382.420	2.806	30	40	GFEB	
CCCN(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	12988164	YQQZYHBYYXGVIA-UHFFFAOYSA-N	399.516	2.926	30	40	GFEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	13115566	PIQTZBRVMRXRRX-PVKAUPSBSA-N	379.290	2.615	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccc2F)cc1	6187873	ZASYVVSQZMMDMG-LJQANCHMSA-N	399.418	2.721	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)/N=C(\O)COCC(F)(F)F)c(C(F)(F)F)c1	84340776	REFCPUPXFIDXTJ-UHFFFAOYSA-N	390.261	2.801	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1/C=C(\C)[C@H](O)C[C@@H]1[C@@H](/C=C(\C)C2=O)C1(C)C	514288101	OOXYZWRLZYABQX-BSAAYLEQSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
CC(C)C/N=C1/NC(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	3539606	ZWFGCSHFQHFRAK-LBPRGKRZSA-N	384.845	2.820	30	40	GFEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3ccc4ccccc4n3)CC2)o1	32816673	UKIBGCVJPDBXGC-UHFFFAOYSA-N	393.472	2.844	30	40	GFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(F)ccc1F	12759564	LCTPPQDDUGWGGI-UHFFFAOYSA-N	379.388	2.688	30	40	GFEB	
COc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2sccc2C#N)cc1	12824842	PUFZBYJWIGFCKC-UHFFFAOYSA-N	393.490	2.668	30	40	GFEB	
CCN1CCC[C@@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1	19527111	BNOXRQRPRFNXLE-JOCHJYFZSA-N	399.498	2.881	30	40	GFEB	
N#Cc1ccc(N2C[C@@H]3[C@H](CCN3S(=O)(=O)c3ccccc3Cl)C2)nc1	1889191975	LCMJBMGRYGZECP-GDBMZVCRSA-N	388.880	2.506	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1ccccn1	4858864	QFQLIRIVZLUWRS-GOSISDBHSA-N	393.472	2.619	30	40	GFEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	4860335	SYKYHMVZDRINRP-OAGGEKHMSA-N	381.480	2.767	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(C)cn23)n(C)c1=O	4370366	HQZRXAGXYDSPJQ-UHFFFAOYSA-N	377.448	2.640	30	40	GFEB	
O=C(O)COc1ccc(Br)cc1/C=N/Nc1ncccc1[N+](=O)[O-]	4712259	WMADAMGENBDYCX-REZTVBANSA-N	395.169	2.662	30	40	GFEB	
CC(C)(C)c1ccc(=O)n(C2CCN(c3nc4c(cc3C#N)COCC4)CC2)n1	1775995410	UJQKBDRRQPYEHO-UHFFFAOYSA-N	393.491	2.722	30	40	GFEB	
CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)n1	40040120	CTZJSQHWVMPOTN-CYBMUJFWSA-N	399.472	2.936	30	40	GFEB	
COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\CCCCC2=O)cc1	100548239	GIIPQKDSEMIYBO-OUKQBFOZSA-N	388.449	2.725	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Nc3nnc(-c4ccco4)s3)CC2)nc1	48285857	ZDLQPYXUBRARQN-UHFFFAOYSA-N	380.433	2.920	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1	8940857	RORICWUYLWQSJN-UHFFFAOYSA-N	395.440	2.981	30	40	GFEB	
COc1ccc([C@H](C#N)N2CCN(S(=O)(=O)CC3CCCCC3)CC2)cc1	95943738	YICBLRVAUXHWFK-FQEVSTJZSA-N	391.537	2.788	30	40	GFEB	
COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@@]341	253505042	PCGGWLLGERNERR-WEZQJLTASA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
N#Cc1ccnc(OCC2CCN(S(=O)(=O)c3ccccc3F)CC2)c1	1775969216	BZVNUKSMVQCVSR-UHFFFAOYSA-N	375.425	2.572	30	40	GFEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)Cc3ccccn3)CCCCC2)cn1	12219588	BNGJBIDOZUNWBF-UHFFFAOYSA-N	376.460	2.848	30	40	GFEB	
O=C(NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)[C@H]1CCCO1	13265612	SFEYMXLDPXNVMV-HXUWFJFHSA-N	395.503	2.667	30	40	GFEB	
C=CCN1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	34857598	AEBACATXMZHAHF-UHFFFAOYSA-N	379.707	2.595	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@@H]1c1ccccc1F	20309246	PGVHCOAQTBNYGY-SFHVURJKSA-N	384.407	2.671	30	40	GFEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	118924163	VEYPPXXPHUXOLG-ZXROEPFJSA-N	376.468	2.781	30	40	GFEB	
COCCn1c(N/N=C/c2ccc(F)s2)nc(=O)c2c(C)cc(C)nc21	252483845	FJWKAEAKAGZSDZ-DJKKODMXSA-N	375.429	2.701	30	40	GFEB	
Oc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	4179543	DSGDSDJXMMOJCX-KGENOOAVSA-N	391.435	2.603	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(C)nsc1NC	14168841	OCACNRICJRBFAH-UHFFFAOYSA-N	380.451	2.542	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1	17044320	SCLVGSLHZLWOMK-IBGZPJMESA-N	397.427	2.934	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21	101747456	FTASZVDACBQOFC-ILWGZMRPSA-N	385.471	2.995	30	40	GFEB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	2616278	AAZHFPXNUDFTEI-NRFANRHFSA-N	376.416	2.744	30	40	GFEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	25547986	FAOZLTXFLGPHNG-JQJXMUTFSA-N	376.468	2.923	30	40	GFEB	
COc1cc(OC)cc(C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c1	24744936	FPJCEONISYAGIY-UHFFFAOYSA-N	394.431	2.565	30	40	GFEB	
Cc1ccsc1[C@H]1c2c(nc(N3CCC(C)CC3)[nH]c2=O)NC(=O)[C@H]1C#N	102402379	PMNLXZWHNWMYHU-QWHCGFSZSA-N	383.477	2.600	30	40	GFEB	
COc1cc(OC)c(OC)c([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)c1	20637980	UZJZXKBMCLNZKC-SUMWQHHRSA-N	378.388	2.743	30	40	GFEB	
C=CCn1c(C)nnc1SCc1nc(N)c2c(C(=O)OCC)c(C)oc2n1	6985325	JUGIBZUYOJKONI-UHFFFAOYSA-N	388.453	2.668	30	40	GFEB	
C=CCOc1ccc(C(=O)Nc2cccc(CN3CCN(C(C)=O)CC3)n2)cc1	95976542	CYDPLCBNDTZACY-UHFFFAOYSA-N	394.475	2.563	30	40	GFEB	
C=CCN1CC[C@@]2(CN(Cc3ccc4c(c3)OCO4)C[C@H]2c2nccs2)C1=O	306137278	QRNLAZVSQIAAGS-KKSFZXQISA-N	397.500	2.876	30	40	GFEB	
CN([C@@H]1CCN(c2ncc(C#N)cc2Cl)C1)S(=O)(=O)Cc1ccccc1	1888879416	PGTQHJOUQDHFKP-MRXNPFEDSA-N	390.896	2.647	30	40	GFEB	
CCCn1c(-c2cccc(C#N)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	22813277	NMLHQGSAXPZMDI-UHFFFAOYSA-N	385.427	2.883	30	40	GFEB	
COc1ccc(C(=O)Nc2c(C#N)c(C)nn2-c2nc(C)cc(C)n2)cc1OC	12653004	QUGSPIHJTHEECJ-UHFFFAOYSA-N	392.419	2.729	30	40	GFEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@H](C#N)c2ccc3ccccc3n2)n1	6244621	ZFPTXBBPWOVPDY-LLVKDONJSA-N	386.820	2.572	30	40	GFEB	
Cn1cc(Br)cc(NC(=O)CSc2ccc(C#N)cc2)c1=O	79049549	UBXGJCVGIKFQAR-UHFFFAOYSA-N	378.251	2.750	30	40	GFEB	
CC[C@H](C)[C@H](C(=O)NOC(=O)c1ccccc1)/C(N)=N\OC(=O)c1ccccc1	31638159	AXYSCPDLUFUEAB-YOEHRIQHSA-N	397.431	2.666	30	40	GFEB	
CN/C(=N\c1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	18102416	RALZOJTYNVGMPE-MRXNPFEDSA-N	397.456	2.745	30	40	GFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CCCCC1	18010637	ACDHXTPSECZNOP-CMQBPOAVSA-N	392.546	2.864	30	40	GFEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc(Cl)c1	8126335	GOVDPJBQXCRHON-UHFFFAOYSA-N	377.853	2.811	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	6658528	JHZNOVWNYULFDN-BCHHYXHLSA-N	386.926	2.906	30	40	GFEB	
COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@]314	253505038	PCGGWLLGERNERR-CODKJTEISA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
CN([C@H]1CCN(c2ncc(C#N)cc2Cl)C1)S(=O)(=O)Cc1ccccc1	1888879415	PGTQHJOUQDHFKP-INIZCTEOSA-N	390.896	2.647	30	40	GFEB	
CCOC(=O)/C(=N/Nc1ccc(Br)cc1)N1C[C@H](C)O[C@H](C)C1	3179835	FGSVPZVFUKLJGG-KQIGDWRDSA-N	384.274	2.847	30	40	GFEB	
Cn1c(=O)n(CCC(=O)NCCSCc2ccccc2C#N)c2ccccc21	12792213	BZZVSFIQMREFFC-UHFFFAOYSA-N	394.500	2.651	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	5489609	BVLDNKQOKBFKKJ-LFVOPCPISA-N	380.444	2.679	30	40	GFEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nnnn2-c2ccc(O)cc2)cc1	7036035	HHXICHQXILHJJZ-UHFFFAOYSA-N	394.460	2.715	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)c2ccccc2)nc2ccccc2c1=O	8282390	JMTAMWBCTMHSGS-UHFFFAOYSA-N	379.441	2.631	30	40	GFEB	
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)sc(C)c1C	409412604	USGWPVPBOZLLBD-UHFFFAOYSA-N	387.461	2.831	30	40	GFEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1[C@H](C)C(=O)O	409408075	OYMPRYVFIMOKSD-AFGWGNBWSA-N	391.427	2.736	30	40	GFEB	
N#CCN1[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N[C@@H]2CCCC[C@H]21	250102917	BCRNGWGECXYEPM-BZUAXINKSA-N	394.397	2.669	30	40	GFEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	16515465	AWLWFRHRNPGOEN-OAHLLOKOSA-N	379.420	2.616	30	40	GFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310541	IXWOFAFAXCPUTC-SMXHQDLGSA-N	396.534	2.877	30	40	GFEB	
COC(=O)c1ccc2c(=O)[nH]c(CN(C)C/C(O)=N/c3cccc(F)c3)nc2c1	24335745	QGBXDYXAIAQJBC-UHFFFAOYSA-N	398.394	2.569	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccccc1	3517974	XVRDUZULTGIULT-UHFFFAOYSA-N	385.493	2.992	30	40	GFEB	
N#CCN(C(=O)COC(=O)c1cc(O)c2ccccc2c1O)c1ccccc1	4516655	SOSULPIKNQOMJB-UHFFFAOYSA-N	376.368	2.965	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	5445223	SIJFFLQFDFGZFV-GHNGSUTGSA-N	395.415	2.578	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F)c1ccccc1	32504609	ZUPZJMIPSVNTEW-VFAFWLKOSA-N	390.461	2.741	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505578	UTEAOJJJUDDSCO-DBOZTHHTSA-N	388.461	2.612	30	40	GFEB	
NC(=S)N/N=C1\C(=O)N(CCOc2cccc3ccccc23)c2ccccc21	46085191	QUFHJUCAELMTAP-NMWGTECJSA-N	390.468	2.803	30	40	GFEB	
COc1cc(OC)c(OC)cc1/C=N/NS(=O)(=O)c1cc(C)ccc1C	3392725	MZPXPKUCHTXNBV-YBFXNURJSA-N	378.450	2.642	30	40	GFEB	
CNC(=N)N/N=C(/C)c1ccc2oc3ccc(/C(C)=N\NC(=N)NC)cc3c2c1	17125798	GDRFOQDJRLEMDH-RSKRUZOQSA-N	392.467	2.522	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCO)[C@@H]2c2ccc(Cl)cc2)cc1	102883094	JVJZNRBLWJSIDW-GROYHEBESA-N	387.819	2.763	30	40	GFEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC	8774349	GXYGKYDRUGRFRE-SRZZPIQSSA-N	381.461	2.724	30	40	GFEB	aggregator
N#Cc1c(O)nc(SCC(=O)NC(=O)NC2CCCC2)nc1-c1ccccc1	24754794	LVQSFHORZYFROA-UHFFFAOYSA-N	397.460	2.581	30	40	GFEB	
N#CCCN(C(=O)CN1CCN(c2nccs2)CC1)c1cccc(Cl)c1	34867725	SBJUSOLVMJSCDX-UHFFFAOYSA-N	389.912	2.865	30	40	GFEB	
N#C/C=c1\s/c(=C/c2ccc(Cl)cc2)c(=O)n1CC(=O)c1ccccc1	3348995	PCVZWXHCYFRWHI-GWUZELHNSA-N	380.856	2.579	30	40	GFEB	
Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(O)c1	4064334	VWZVXYFKZDHCNO-KGENOOAVSA-N	397.483	2.709	30	40	GFEB	
COc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(C(=O)O)c1OC	4728963	IOANHMBLSMAYNZ-AWQFTUOYSA-N	392.375	2.668	30	40	GFEB	
C=CCN1C[C@H](C(=O)NCCCN(C)C)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21	44963066	JJTHJEHDIBAMMM-SLYNCCJLSA-N	380.536	2.752	30	40	GFEB	
CCOc1ccccc1NC(=O)Cn1c(-c2ccc(F)cc2)ncc(C#N)c1=O	49006191	LTUGWYFFCLEHMP-UHFFFAOYSA-N	392.390	2.958	30	40	GFEB	
CCn1cc([C@H]2C(C(=O)c3ccco3)=C(C(F)(F)F)Nc3ncnn32)cn1	2731326	ARHDZGGIOYPDSG-LBPRGKRZSA-N	378.314	2.802	30	40	GFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccccc1	6758759	VZXMYVNJCIGTER-CMQBPOAVSA-N	386.498	2.597	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1	7947089	RDNBQEZTTWZZQW-UHFFFAOYSA-N	387.436	2.737	30	40	GFEB	
COc1cc(Br)cc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O	8130388	AIEMVZOHZBEQIH-CAOOACKPSA-N	385.239	2.561	30	40	GFEB	
COc1cc(CN(C)S(=O)(=O)c2ccc(C#N)cc2)ccc1OC(F)F	8395332	IIFCTRWVKOJBEL-UHFFFAOYSA-N	382.388	2.989	30	40	GFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nnc(CCCC)s2)c1	12770792	BVAYOGZXJBLNHH-UHFFFAOYSA-N	380.495	2.597	30	40	GFEB	
CNC(=S)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1	14730324	PKAHLWSVLWHSHV-UHFFFAOYSA-N	399.499	2.818	30	40	GFEB	
C=CCn1c(SCCOc2ccccc2F)nnc1[C@H]1CCS(=O)(=O)C1	21999277	GTEFDFFIOQNVCK-ZDUSSCGKSA-N	397.497	2.676	30	40	GFEB	
C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)cc1	31819452	IAFPNVUGRCOSBN-HNNXBMFYSA-N	375.388	2.812	30	40	GFEB	
Cn1c(/C(C#N)=N/OC(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CO3)nc2ccccc21	100920636	OHTFNLHLKXLZQG-BLABMDOFSA-N	378.432	2.939	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCO)c(=N)c1[C@@H]2c1ccccc1	101128902	MBWCDLNTLZXHGA-QGZVFWFLSA-N	379.460	2.912	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)cc1	103628346	KTBVJSKULKHSCC-GHNGSUTGSA-N	383.400	2.764	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1	245229226	RHTSVQLCDMEBSJ-IFAXXMLQSA-N	380.535	2.951	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	408538061	YTJUCIKYAPJLON-CQSZACIVSA-N	397.362	2.604	30	40	GFEB	
C#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409347704	QOYKXBNISMVQFW-UHFFFAOYSA-N	398.216	2.759	30	40	GFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1	102692757	WLGYAWJXTLUPJL-LFVOPCPISA-N	379.460	2.763	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)c3cccnc3N3CCCC3)CC2)cc1	23732256	SQXNPHOPSJYDJB-UHFFFAOYSA-N	375.476	2.511	30	40	GFEB	
C#CCNC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1	11220329	UBVVPFHRDSTMDZ-INIZCTEOSA-N	383.521	2.656	30	40	GFEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccccn1	8739676	MASZEQDMKXGJKE-SELCWUDQSA-N	383.448	2.828	30	40	GFEB	
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	4860334	SYKYHMVZDRINRP-XHSDSOJGSA-N	381.480	2.767	30	40	GFEB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C#N)[C@@H]3C2=O)cc1	15999153	JDGYWSRGMRECGK-IVAOSVALSA-N	399.406	2.651	30	40	GFEB	
N#Cc1cccc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1	8133053	ZTTJLRCGCSWEBP-UHFFFAOYSA-N	396.406	2.699	30	40	GFEB	
C#Cc1cccc(NC(=S)N2CCCN(C(=O)COc3ccccc3)CC2)c1	72282636	IIZQZQUVGXMPON-UHFFFAOYSA-N	393.512	2.978	30	40	GFEB	
COc1ccc(CN/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC	20195994	YWEJNDRVKICSIX-RGVLZGJSSA-N	375.381	2.753	30	40	GFEB	
N#CCCN(C(=O)CN1CCC[C@H]1c1nnc2ccccn12)c1ccccc1F	58061765	KUTVNJRVUUEJQJ-SFHVURJKSA-N	392.438	2.952	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1	19973839	IQNWTXPZLCYXDC-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
O=C(CN1CCCC1)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1	12670809	LGXMPSUIGMPJDE-UHFFFAOYSA-N	394.519	2.697	30	40	GFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CCCCC1	5244307	ACDHXTPSECZNOP-LGCYAQKOSA-N	392.546	2.864	30	40	GFEB	
COc1ccc([C@@H]2CC([C@H]3C(=O)C=C(C)O[C@H]3O)=NCCS2)c(OC)c1	83433927	AXHSBBOPXTTZRS-GBESFXJTSA-N	377.462	2.761	30	40	GFEB	
CCOC(=O)[C@H](/N=C\c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	104334168	RFSMCCVWWTWLIZ-XYDYMBQBSA-N	387.348	2.587	30	40	GFEB	
N#CCCN(C(=O)COC(=O)c1cncc(Br)c1)c1ccccc1	3255320	BDCQQJWSTMJASU-UHFFFAOYSA-N	388.221	2.948	30	40	GFEB	
COc1cc(/C(O)=N/S(=O)(=O)Cc2ccc(Cl)nc2)cc(OC)c1C	58151789	UNSJSVLDUQNMRQ-UHFFFAOYSA-N	384.841	2.895	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1cccc(NS(C)(=O)=O)c1	11360341	VOYHICNISNSEEQ-UHFFFAOYSA-N	398.444	2.552	30	40	GFEB	
CC(C)c1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1CCC2	6760048	PWJXLWVEMKHROW-UHFFFAOYSA-N	395.551	2.700	30	40	GFEB	
COC[C@@H](C)NC(=S)N/N=C1/CCCOc2cc(Br)ccc21	84640423	XTYAJIQANHIHKA-IQRLKCEISA-N	386.315	2.825	30	40	GFEB	
O/N=C1/C[C@H](Sc2nc3c(c(C(F)(F)F)n2)CCCC3)[C@@H]2CO[C@H]1O2	35823992	RBQFZASCJDVAKQ-UXTIOGASSA-N	375.372	2.810	30	40	GFEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1	13065775	ZWCBZDOLMLDGDT-LJQANCHMSA-N	379.460	2.838	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1	20193234	VYBODRXOUCZKEV-LJQANCHMSA-N	391.427	2.968	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@@H]2c2ccc(OC)cc2OC)cc1	104097145	NDXOERLRDZPRDT-SELCWUDQSA-N	383.400	2.764	30	40	GFEB	
N/C(=N\OCC(=O)Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	32873943	NRUZSIPKPNRQJA-UHFFFAOYSA-N	381.310	2.710	30	40	GFEB	
Cc1ccc(N2C[C@H](C(=O)OCCOc3ccc(C#N)cc3)CC2=O)cc1F	32903183	HAOJQRHVOPNEEY-MRXNPFEDSA-N	382.391	2.981	30	40	GFEB	
COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC(N)=O	408962318	HHPZBTPXMKCKCP-LICLKQGHSA-N	397.456	2.759	30	40	GFEB	
C=CCn1c(C)nnc1S[C@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1	7026450	DVAMEULVNQVYKC-LLVKDONJSA-N	380.495	2.508	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@H](CN(C)C)c3ccccc3)cc2C1=O	7817721	MKTGAZDXNHVVMY-LJQANCHMSA-N	377.444	2.501	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC1=S	33595805	UFTZRQNNRKMHDW-RVDMUPIBSA-N	391.474	2.819	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1	32505471	RAEIRWHVWNWYOK-WFZARTKASA-N	380.535	2.951	30	40	GFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1/C=C/c1ccccc1	35388691	RBCGTHYSNGMGIV-OICUDNNJSA-N	398.455	2.731	30	40	GFEB	
C=CCO[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	258838133	VKRSIZPULIAVBQ-YTAOHXRWSA-N	398.455	2.974	30	40	GFEB	
CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC	18128674	MMTGUOIGHPHSLO-PXLXIMEGSA-N	391.390	2.589	30	40	GFEB	
COC(=O)c1ccc2c(c1)N1CC(=O)C(c3nc4ccccc4s3)=C1NC2=O	101095060	ZKAHSORNBZWCQQ-UHFFFAOYSA-N	391.408	2.584	30	40	GFEB	
CN1CC[C@H](COCc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306128023	GNXOZEYOQRMIKH-IBGZPJMESA-N	390.487	2.706	30	40	GFEB	
COc1cc(C#N)ccc1OCCCC(=O)NCCC(=O)Nc1cccc(C)n1	48302839	YWRQTDJRKFYZDU-UHFFFAOYSA-N	396.447	2.574	30	40	GFEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC#N	409366690	UYBSNJLFCSCCOA-UHFFFAOYSA-N	384.779	2.549	30	40	GFEB	
C[C@]12CC[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1Cc1c2nc(C#N)c(N)[n+]1[O-]	5410880	NSCWQVJPXGQDPH-HFDFMPDHSA-N	380.492	2.506	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3C(=O)NC3CC3)CC2)nc1	32879674	CEEBUWYUVCNJPL-UHFFFAOYSA-N	389.459	2.701	30	40	GFEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1	6947743	WBZLEYCNHRUZOZ-JLHYYAGUSA-N	379.412	2.693	30	40	GFEB	
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc(C#N)n2)cc1	21914055	CJBQTVFUCCMWMX-LJQANCHMSA-N	386.415	2.536	30	40	GFEB	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](/C(C)=N/O)C2	100755622	CQOIYSJAHABQEV-LKKILOEJSA-N	396.487	2.766	30	40	GFEB	biogenic
O=C1C=CC=C2[C@H]3C[C@H](C[C@@H]12)CN(CCCN1C(=O)c2ccccc2C1=O)C3	110760274	WTYVJNBYFNAPMW-GQIGUUNPSA-N	376.456	2.696	30	40	GFEB	
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2c1ccc(O)c2CN1CCOCC1	2228473	ANKPFGSSZDLWJA-WQRHYEAKSA-N	382.372	2.749	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1	3631448	MFSLNGSLIJGFAN-XZOAIXRZSA-N	383.444	2.863	30	40	GFEB	
COc1ccc([C@@H](C)NC(=O)N2CCN(c3ncccc3C#N)CC2)c(OC)c1	71804991	FHEXCAPLADVHPK-OAHLLOKOSA-N	395.463	2.563	30	40	GFEB	
COc1cc(Cl)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1OC	408588331	JAUIFFNXRYQKRZ-BKKAQTOTSA-N	386.835	2.744	30	40	GFEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2)CC1=O	33320890	PTJMHMSUDBINNV-ZWKOTPCHSA-N	391.471	2.978	30	40	GFEB	
COc1ccc2nc(NCCNC(=S)NCc3ccco3)c(C#N)cc2c1	35312336	KJWBDWMWKQMUHY-UHFFFAOYSA-N	381.461	2.784	30	40	GFEB	
N#Cc1nnc2ccccc2c1N1CCN([C@@H]2CCN(Cc3ccccc3)C2)CC1	582080055	MCNZCYNXUVOYBJ-HXUWFJFHSA-N	398.514	2.898	30	40	GFEB	
Cn1cc(-c2cncc(N3CCN(c4nc5ccccc5cc4C#N)CC3)n2)cn1	2298239880	XCXSMXBCAOOUOF-UHFFFAOYSA-N	396.458	2.624	30	40	GFEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(N)C#N)cc1	242701480	WFHCHTYGPGKCMG-GVDBMIGSSA-N	391.290	2.918	30	40	GFEB	
Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1	575614058	VVRYJMPLVHFAQB-INIZCTEOSA-N	375.425	2.633	30	40	GFEB	
C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]2CC[C@@]2(C)c3nc(C#N)c(N)[n+]([O-])c3C[C@@H]12	5410878	NSCWQVJPXGQDPH-FCAWPTKZSA-N	380.492	2.506	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O	12374049	GNWKWCXVSSIYQI-OAHLLOKOSA-N	393.491	2.823	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(C(=O)O)cc3C)C(=O)NC2=S)cc1	16292811	KUFFTQZDPCPLJI-IZBZYRJBSA-N	395.440	2.768	30	40	GFEB	
CCn1c(SCC#N)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1	4167352	BIFISBPFPPGBFM-UHFFFAOYSA-N	391.522	2.755	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1ccco1)N1CCCCC1	32819064	QBRNVEKKJUPSOT-IBGZPJMESA-N	396.491	2.732	30	40	GFEB	
CCOC(=O)[C@@H](/N=C\c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	104334173	RFSMCCVWWTWLIZ-WCEVWIROSA-N	387.348	2.587	30	40	GFEB	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(Cc3ccco3)c2nc1C#N	791346	ZETOONFXESCGHE-UHFFFAOYSA-N	380.371	2.941	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	100937453	VVKZEIBRHRSOAE-KRGDBVFUSA-N	386.926	2.593	30	40	GFEB	
CN1CCN(c2oc(COc3ccc(Br)cc3)nc2C#N)CC1	934570	KMJQBEPGEIHTMT-UHFFFAOYSA-N	377.242	2.640	30	40	GFEB	
COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)ccc1OC(=O)c1ccccc1	1918389	JSOZUOHSKJRHRA-RGVLZGJSSA-N	396.428	2.719	30	40	GFEB	
N#Cc1ccnc(N2CCN(C(=O)c3ccc(CN4CCCCC4)cc3)CC2)c1	48252452	MHQAIZKHUBSBJI-UHFFFAOYSA-N	389.503	2.902	30	40	GFEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	5322437	BESUHZGBEDNJHJ-MPOGACDISA-N	392.527	2.592	30	40	GFEB	
COc1cccc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c1OC	14186884	HDGTUEOLKUPTAZ-SFHVURJKSA-N	383.423	2.866	30	40	GFEB	
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)COc1ccc(C#N)cc1	6657577	XSOUZBWCPJQCQY-UHFFFAOYSA-N	376.416	2.611	30	40	GFEB	
CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(N)=O	5688313	AVOGQHCLTGUBCN-LIMNOBDPSA-N	382.342	2.809	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1	8996910	KXTUFXIEFXCGMV-HVESIFNPSA-N	386.473	2.740	30	40	GFEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2ccc(Br)o2)CC1	244998689	KPPRAWKBCITGGK-XYPYZODXSA-N	391.225	2.824	30	40	GFEB	
N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c1	15674835	PKXRDZMPVBECQT-MSOLQXFVSA-N	391.387	2.824	30	40	GFEB	biogenic,in-vitro
N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(Cc2ccsc2)CC1	43940924	YWRWVCNFXNRHBS-UHFFFAOYSA-N	382.489	2.587	30	40	GFEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOC)cc1	102521481	GHJCLULBEWGMAR-SELCWUDQSA-N	383.400	2.913	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101309885	HFOQHXKLQJODCA-OFGXNVERSA-N	380.535	2.951	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310730	ICMBIPJOXDICQS-SMXHQDLGSA-N	380.535	2.951	30	40	GFEB	
C[C@H](OC(=O)CCc1nc2ccccc2oc1=O)C(=O)Nc1cccc(C#N)c1	12774731	XRXVHCNOJIHGSY-ZDUSSCGKSA-N	391.383	2.563	30	40	GFEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408806080	ADOXRTHKANCMTB-LDADJPATSA-N	390.395	2.682	30	40	GFEB	
CCNC(=S)N/N=C/c1cccc(OC)c1OCC(=O)Nc1ccccc1	33797203	ZYVRHPMIEWUGCH-CIAFOILYSA-N	386.477	2.531	30	40	GFEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cccs1	225143485	KZNAICOLBNAPJU-UHFFFAOYSA-N	397.474	2.933	30	40	GFEB	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118913735	FAOZLTXFLGPHNG-SNBNHRSQSA-N	376.468	2.923	30	40	GFEB	in-vitro
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O	4249482	ZCHPNUFNQHQBGM-GFCCVEGCSA-N	399.882	2.832	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5246629	KLPAJKPOSGGVFC-SKOAFDGASA-N	398.525	2.859	30	40	GFEB	
CC1=C(C(N)=O)[C@@H](c2ccc(C#N)cc2)N2NC(c3ccccc3Cl)=NC2=N1	940721	ADWKCAHDNSTOGZ-QGZVFWFLSA-N	390.834	2.649	30	40	GFEB	
COc1cc(C#N)cc(Cl)c1OC(=O)Cn1cnc2sccc2c1=O	24042923	BRCSUIBCNRKSNC-UHFFFAOYSA-N	375.793	2.597	30	40	GFEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2384190	AJYFTNFDVQCBIS-LFWZTCNZSA-N	387.447	2.972	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(OC)cc2OC)cc1	5408727	CXTXELSGEOLRRW-GOSISDBHSA-N	383.400	2.921	30	40	GFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccn4)CC3)c2C#N)C1	6824551	FLMWDKNKQZJRDN-HNNXBMFYSA-N	395.532	2.900	30	40	GFEB	
N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCCCNC2CCCCC2)[nH]1	513100594	BPMHKAZCJBVZGC-UHFFFAOYSA-N	384.459	2.739	30	40	GFEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c(C#N)cnn32)cc(OC)c1OC	44901546	AXLZZBMJPXUGNZ-GOSISDBHSA-N	380.404	2.803	30	40	GFEB	
C#CCN(Cc1ccccc1Cl)C(=O)c1cccc(NS(C)(=O)=O)c1	60167110	DABDQGFTLAKONO-UHFFFAOYSA-N	376.865	2.987	30	40	GFEB	
CCOC(=O)c1sc2ncn(/N=C/c3ccc([N+](=O)[O-])cc3)c(=O)c2c1C	3170530	DGLGIXNOICJWON-UFWORHAWSA-N	386.389	2.734	30	40	GFEB	
O=C(CCn1cnc2ccccc2c1=O)NCC#Cc1cccc(C(F)(F)F)c1	24508030	GLAOZIYTPMVDNG-UHFFFAOYSA-N	399.372	2.973	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(O)cc2)cc1	16737064	FCLUXSOELQJKJD-LJQANCHMSA-N	395.411	2.528	30	40	GFEB	
C#CCNC(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1	8391714	CDNQXVVYZFSSMT-UHFFFAOYSA-N	387.461	2.941	30	40	GFEB	
CC(C)[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	36569522	PKFBJEUOWHMEHI-RSFAQHHSSA-N	387.457	2.876	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4CC)c(C)c(C)n23)n(C)c1=O	4386376	VCVZFPUKPMRXBW-UHFFFAOYSA-N	377.448	2.504	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102862859	OQJVVILUKCEQHX-HVESIFNPSA-N	382.372	2.663	30	40	GFEB	
O=C(O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	409404657	FCFZDZLLALWQGN-DFEHZGFQSA-N	376.368	2.786	30	40	GFEB	
CC/N=C1\S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC	12377719	IYEGPQJGKMWXLX-PVAXWEITSA-N	397.522	2.820	30	40	GFEB	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	12800157	VUOSAVKYCPXCCU-JXMROGBWSA-N	393.848	2.989	30	40	GFEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@H](C(Cl)(Cl)Cl)O2)cc1	1702170	XKCUPGHJVMRCQF-ONGXEEELSA-N	375.657	2.812	30	40	GFEB	
COc1cc(CCC(=O)OCC(=O)Nc2ccccc2C#N)cc(OC)c1OC	3219554	FVODKVDEKMIGBH-UHFFFAOYSA-N	398.415	2.699	30	40	GFEB	
COc1cc(/C=C/C(=O)NC[C@@H]2COc3ccccc3O2)ccc1OCC#N	6260927	FCPKPIANGPGMOB-MNDMWVCDSA-N	380.400	2.567	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5374888	ZREFLFANULKGAP-PQKGRCELSA-N	386.926	2.988	30	40	GFEB	
COc1ccc(-c2nc(SCC(=O)N[C@H](C)C(C)C)[nH]c(=O)c2C#N)cc1	31610461	GPQOINYCBYGIRZ-GFCCVEGCSA-N	386.477	2.570	30	40	GFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1	222999367	CAPFWDAPODRWSP-QGZVFWFLSA-N	382.460	2.794	30	40	GFEB	
CSc1c(C#N)c(N)nn1C(=O)COc1cc2c(C)cc(=O)oc2cc1C	6922334	IYPVYVUSCPNIMN-UHFFFAOYSA-N	384.417	2.501	30	40	GFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	102861958	DDPJSEPCYVOBDE-WOOAAIBNSA-N	379.460	2.763	30	40	GFEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	100937845	HKBKVSFWIVCCMZ-PFGJVDIUSA-N	392.424	2.717	30	40	GFEB	
CCOC(=O)Cn1cnc(C(=O)NC)c1N=C(Nc1ccccc1)SCC	13284107	ODPLTEOMUDSJNV-UHFFFAOYSA-N	389.481	2.659	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1	13686150	OWYQVDIWYFGDMY-IBGZPJMESA-N	390.443	2.703	30	40	GFEB	
C=C(C)C(=O)OC[N+](C)(C)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1	4200149	OYTNSLHNPSBHKM-JOCHJYFZSA-N	390.500	2.761	30	40	GFEB	
Cc1cc(=O)[nH]c(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)n1	17969964	JLMLPSFCLHNRKH-RSNHCBFKSA-N	391.475	2.940	30	40	GFEB	
COc1ccc(CCn2c(C)cc(C(=O)Cn3cnc(C#N)n3)c2C)cc1OC	14143902	AUPVQIXQTZARND-UHFFFAOYSA-N	393.447	2.711	30	40	GFEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	16741171	HKBKVSFWIVCCMZ-ZNCPXNJHSA-N	392.424	2.717	30	40	GFEB	
N#Cc1cccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)c1	21359193	UQTVLQOARPMUEY-QGZVFWFLSA-N	388.427	2.616	30	40	GFEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)[C@H]2COc3ccc(Cl)cc3C2)c1	40146471	UNLVCBDWZKLVQS-MRXNPFEDSA-N	382.847	2.970	30	40	GFEB	
C=CCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O	100765459	FKWKCAJMYRBWMT-ROUUACIJSA-N	383.492	2.877	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	34860762	VIQLOENCJXCSIU-YJBOKZPZSA-N	376.412	2.940	30	40	GFEB	
N#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1	9747153	HMPCVYMYUDYZSD-UHFFFAOYSA-N	396.424	2.987	30	40	GFEB	
C=CCN(CC=C)[C@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(C)C	23030494	LIAZHSORYPNPTC-GOSISDBHSA-N	396.513	2.613	30	40	GFEB	
COc1cc(I)c(C(=O)N(C)[C@H](C)CC#N)cc1OC	78420436	MZHMGXVYODEXCT-SECBINFHSA-N	388.205	2.683	30	40	GFEB	
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	3874824	IOSXSVZRTUWBHC-HCKBZXCXSA-N	388.460	2.819	30	40	GFEB	biogenic,in-man
N#Cc1cc2c(nc1N1CCN(c3ccnc(N4CCCC4)n3)CC1)CCCC2	1888881835	HZMAWYMGJXSWIM-UHFFFAOYSA-N	389.507	2.549	30	40	GFEB	
C=CCN(CC=C)C(=O)COC(=O)c1c(NC(C)=O)sc2c1CCCC2	6325220	AVVGUYXJJFECTQ-UHFFFAOYSA-N	376.478	2.943	30	40	GFEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@H]1C=C[C@H]2C12CC2	408723009	KSRSRSRPHHMVCL-ASDOKNQKSA-N	387.233	2.686	30	40	GFEB	
C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC	408623484	RHHOCDCURJGMHG-UHFFFAOYSA-N	380.510	2.629	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	33936349	KTYPRPUOVCQBAI-VOZBZGINSA-N	399.443	2.568	30	40	GFEB	
N#CCn1c(CN2CCN(c3ccccc3Cl)CC2)nc2ccccc2c1=O	57530551	DOVCMZQEYZEXAN-UHFFFAOYSA-N	393.878	2.896	30	40	GFEB	
N#Cc1cc2c(nc1N1CC(Cn3nc(-c4ccncc4)ccc3=O)C1)CCCC2	585605521	BTAKBPFBVVVSON-UHFFFAOYSA-N	398.470	2.587	30	40	GFEB	
Cc1ccc(CNC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1	4945428	IKPALOWXUXXVCR-UHFFFAOYSA-N	385.470	2.884	30	40	GFEB	
CCOc1ccccc1N1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	11907285	QEFMWERYKXKPEQ-ZXFOJKPWSA-N	396.534	2.733	30	40	GFEB	
N#Cc1cnc(SCC(=O)NCC2(c3ccc(F)cc3)CCCC2)nc1N	53549256	CNOOOIVJHMGURS-UHFFFAOYSA-N	385.468	2.790	30	40	GFEB	
O=S1(=O)N=C(N(CCO)/N=C/c2cccc3ccccc23)c2ccccc21	6283508	ISCYAWYSLVJKHG-KGENOOAVSA-N	379.441	2.617	30	40	GFEB	
CCN(CC(=O)Nc1ccccc1S[C@@H](C)CC#N)CC(=O)NC(C)C	95953620	QKHCCZYTKBBEAX-HNNXBMFYSA-N	376.526	2.866	30	40	GFEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1	408727627	RAGWTGPKXKMQLC-LFVJCYFKSA-N	381.484	2.535	30	40	GFEB	
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	4691937	VEYPPXXPHUXOLG-PJHHCJLFSA-N	376.468	2.781	30	40	GFEB	biogenic,in-vitro
COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC	3292727	ZDQVYTCSOPTKEG-LICLKQGHSA-N	399.266	2.779	30	40	GFEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(Cc5ccc(C#N)cc5)C[C@@H]4C3)ncn2)n1	585615850	NGTXACDKNDIOEJ-OYRHEFFESA-N	399.502	2.719	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NCCCNc2ccc(C(F)(F)F)cn2)cc1	32927414	NOTOIKUATZVWLK-UHFFFAOYSA-N	384.383	2.753	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1cccc([N+](=O)[O-])c1	102930839	AZDBGQQQFMAKNQ-UYTDBDHRSA-N	386.360	2.564	30	40	GFEB	
CCCCCN(C(=O)c1cccc(C#N)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O	24003428	RDVVSQJQOUWQBI-UHFFFAOYSA-N	397.479	2.628	30	40	GFEB	
COc1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cn1	4675514	XEUZHTMZCSHUMS-SRZZPIQSSA-N	384.461	2.896	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639503	NBCREVBFZQPPKG-WBWGMUNBSA-N	386.926	2.988	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(C)ccc4N3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O	35379743	RHWMBKBNIDDQJU-MANSERQUSA-N	378.472	2.981	30	40	GFEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)cc2)cc1	224699044	NYFCCEFYBYUNFR-UHFFFAOYSA-N	375.446	2.928	30	40	GFEB	
C=CCOc1cccc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)c1	224759898	INKKJTXWEDBEAK-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cccc(F)c21	101041747	JLIXQNWEECACBE-ZZEZOPTASA-N	388.445	2.620	30	40	GFEB	
CCOc1ccccc1OCC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1	32815056	IRWHLKBQCBCPMH-UHFFFAOYSA-N	377.404	2.742	30	40	GFEB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C#Cc2ccccn2)c1	12523304	WHHFOJAVAIWMAV-UHFFFAOYSA-N	399.406	2.579	30	40	GFEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccccc1	2265937	ZSMDFXKJRWWJLO-SFHVURJKSA-N	394.456	2.505	30	40	GFEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1cccc([N+](=O)[O-])c1	2463637	GUQPTXMDDVWGQY-XHDPSFHLSA-N	387.417	2.973	30	40	GFEB	
CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N	3450672	FLSROEPRVWQFGA-UHFFFAOYSA-N	383.429	2.712	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1	13570555	SBTUHSVXTPDLMV-GOSISDBHSA-N	384.432	2.818	30	40	GFEB	
CC(C)(C)c1nn2c(S)nnc2n(/N=C/c2c(O)ccc3ccccc23)c1=O	4280257	UIROWCBFHGQBDH-KEBDBYFISA-N	394.460	2.613	30	40	GFEB	
COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OCCCC#N	6441293	MVTDPXWCAGXPGO-GHRIWEEISA-N	377.400	2.839	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(C(=O)O)cc3C)C(=O)NC2=S)cc1	4740741	KUFFTQZDPCPLJI-SBUZPKSBSA-N	395.440	2.768	30	40	GFEB	
COc1ccc(/C=N/N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1O	8990492	REQVXWMYFNQWED-ZVBGSRNCSA-N	380.429	2.557	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2	19880472	NMWLYUOVLGLMKL-LJQANCHMSA-N	394.427	2.555	30	40	GFEB	
Cn1ccnc1C(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1c1csc(Br)c1	528969205	PPKIRFAQRKEZJN-HBNTYKKESA-N	378.251	2.939	30	40	GFEB	
CCOC(=O)/C(=C\NN1CCOC1=O)C(=O)c1cc(F)c(Cl)cc1Cl	255190714	YYNVQVSZKPAZAJ-CLFYSBASSA-N	391.182	2.719	30	40	GFEB	
C[C@H](O)CN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1	17084598	HXCCXXOHKBKLCD-LAUJJXJKSA-N	397.500	2.705	30	40	GFEB	
C=CCNC(=O)Cn1c(CO)cnc1SCc1ccc(Br)cc1	9827542	IQVUCUBAXNPATF-UHFFFAOYSA-N	396.310	2.732	30	40	GFEB	
c1cc(-c2cnc(-c3ccc(OC[C@@H]4CO4)cc3)nn2)ccc1OC[C@@H]1CO1	2397284	GYSMXSFAUJIETG-RTBURBONSA-N	377.400	2.761	30	40	GFEB	
N#Cc1c(/N=C/c2c(O)n(-c3ccccc3)c(=O)[nH]c2=O)sc2c1CCCC2	100774345	FXJQRJNIGFTTAQ-SSDVNMTOSA-N	392.440	2.794	30	40	GFEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccccc3s2)n1	3216618	LBKIJMVWWJCENT-QMMMGPOBSA-N	392.849	2.633	30	40	GFEB	
C=CCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21	5150056	AUNVWUZMSGDVTI-UHFFFAOYSA-N	382.445	2.797	30	40	GFEB	
C/C(=N\NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1cccnc1	7014829	YIPWNXRNCKQGPD-LPYMAVHISA-N	380.477	2.590	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)cs1	7058428	PPYRYKSSPCRXIW-UHFFFAOYSA-N	391.449	2.902	30	40	GFEB	
C#Cc1cccc(NC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)c1	583622172	VAKDTHDKEIQLPP-KRWDZBQOSA-N	399.454	2.504	30	40	GFEB	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=N/Nc1cccc(C(F)(F)F)c1	6229357	WTWVPSDZEQZBTP-ZVHZXABRSA-N	390.321	2.752	30	40	GFEB	
O/N=C1/C[C@@H](Sc2nc3c(c(C(F)(F)F)n2)CCCC3)[C@@H]2CO[C@@H]1O2	102068118	RBQFZASCJDVAKQ-VHSKOCKFSA-N	375.372	2.810	30	40	GFEB	
Cc1ccsc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C	4291659	ASLAEKVSZVEWHR-CQSZACIVSA-N	385.489	2.655	30	40	GFEB	
Cc1cc(C)c(C#N)c(SCC(=O)NCCc2ccc3c(c2)OCCO3)n1	14055446	DVICKNBOJYAILV-UHFFFAOYSA-N	383.473	2.792	30	40	GFEB	
C=CCN1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	409093992	CIIVPVFLNGOCOE-RVDMUPIBSA-N	375.406	2.654	30	40	GFEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC(=O)O)cc3)C2=O)s1	139060837	KUBFDZMGERHSPX-LXPVWXOKSA-N	389.458	2.982	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1	19972719	IESQBLAARYTMMD-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O	36848444	ZAWTZUHPRXRLKT-QFIPXVFZSA-N	386.411	2.998	30	40	GFEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)CC1	20518202	OXLXJQGMNJGIMB-UNOMPAQXSA-N	395.415	2.664	30	40	GFEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccccc1	7278485	LKGSNNPDZKLNOC-JOCHJYFZSA-N	375.428	2.599	30	40	GFEB	
C=CCN(CC(=O)N[C@H]1CCCC[C@@H]1C)S(=O)(=O)c1ccc(OC)cc1	25215314	NFPBHXWEYUOXQK-YJBOKZPZSA-N	380.510	2.567	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2cccc3ccccc23)cc1	5427268	OGCDTDZYVJPZKF-UHFFFAOYSA-N	380.425	2.733	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccnc1	6785196	CMEJRDKUSROFCK-GROYHEBESA-N	385.489	2.907	30	40	GFEB	
CC(=O)Nc1ccc(/C=N/O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1	15391174	LLLXWVVNYBPLDN-CSUZIONRSA-N	394.475	2.733	30	40	GFEB	
O=C(COc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1)N1CCOCC1	409011409	GLYXOZBQXWKDAS-HZHRSRAPSA-N	390.443	2.918	30	40	GFEB	
COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)C)o3)nc2C#N)cc1	71285249	PGPKLQRNRBCGFF-UHFFFAOYSA-N	388.405	2.809	30	40	GFEB	
N#CC1(C#N)[C@@H](c2ccc3c(c2)OCO3)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3	105104958	SZGCDSLZHBWKBN-YAJHFMINSA-N	376.372	2.924	30	40	GFEB	
COc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)c1	4673486	VNRJNQGXQOCWIO-OAHLLOKOSA-N	399.428	2.641	30	40	GFEB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)NC1(C#N)CCCC1	8152352	QVWWUGWNTCDEMK-UHFFFAOYSA-N	383.279	2.816	30	40	GFEB	
CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409364469	YCGLIJMMWZJFQX-UHFFFAOYSA-N	388.767	2.945	30	40	GFEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218091713	WPVLFFJGTOQBBB-HBFSDRIKSA-N	385.441	2.708	30	40	GFEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	7718495	VMKOEWYGSJHQAH-BPNFLLTHSA-N	386.498	2.910	30	40	GFEB	
COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1	100214014	FMYWYLNYWWXNAQ-CIAFOILYSA-N	384.417	2.742	30	40	GFEB	
C=CCN(Cc1cc(Br)ccc1F)C(=O)CCN1CCOC1=O	60323058	OAKOXTNLAMEQFP-UHFFFAOYSA-N	385.233	2.945	30	40	GFEB	
O=C(C[C@@H]1S/C(=N/C[C@H]2CCCO2)NC1=O)Nc1ccc(F)c(Cl)c1	21132550	GHZMUWKHMIJKGG-MFKMUULPSA-N	385.848	2.574	30	40	GFEB	
C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccccc1C#N	3504761	SSMXZDLYUATGKG-YVEFUNNKSA-N	395.440	2.932	30	40	GFEB	
Cc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1C[C@@H]1CCCO1	6085316	WWHCDPRZGQZOLC-SFHVURJKSA-N	396.443	2.961	30	40	GFEB	
C=CCn1c(CN2CCOCC2)nnc1SCc1nnc(-c2ccccc2)o1	13945003	LQJPAJVJZIURIW-UHFFFAOYSA-N	398.492	2.639	30	40	GFEB	
Cc1cccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)n1	5972631	UXGWHVBIDLRIGR-UHFFFAOYSA-N	393.472	2.553	30	40	GFEB	
CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnnn1-c1ccccc1	9075310	KJWCRZIVYPTWGG-OBGWFSINSA-N	383.393	2.677	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507509	VLEATKIKGWRBMS-XSAFGROZSA-N	398.525	2.655	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@](O)(c1cccs1)C1CC1	77099543	IYARGTTZFGPVFM-GOSISDBHSA-N	389.864	2.626	30	40	GFEB	
C=CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc1	19933116	LRSJWGGDEGFTDZ-UHFFFAOYSA-N	375.413	2.990	30	40	GFEB	
COc1ccc2c(c1)OC[C@H](/C(O)=N/S(=O)(=O)Cc1ccc(Cl)nc1)C2	50206973	NCSDAMGQIJBIRD-CYBMUJFWSA-N	396.852	2.781	30	40	GFEB	
COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)c1	2652388	IIEJIDDIUQGBGQ-UHFFFAOYSA-N	386.839	2.729	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	100937457	VVKZEIBRHRSOAE-QJGXAYKQSA-N	386.926	2.593	30	40	GFEB	
COc1cc(OC)cc([C@@H](NC(=O)c2ccc(C#N)cc2)c2nccn2C)c1	12507188	VJWMUYQAIQTEFK-LJQANCHMSA-N	376.416	2.828	30	40	GFEB	
C=CCNc1nnc(S[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)s1	2247640	KGDCOZYEWALLSS-GFCCVEGCSA-N	376.463	2.569	30	40	GFEB	
Cc1nc(C)c(CCC(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)c(=O)[nH]1	12749142	ZNRSPLCUZAXIJM-UHFFFAOYSA-N	393.472	2.877	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1	5027666	CRSKQMKUKCKKFX-SFHVURJKSA-N	382.416	2.623	30	40	GFEB	biogenic
N#Cc1ccc(CN2CCOC[C@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1	585104941	WGOJJMRANKGTMW-HSZRJFAPSA-N	375.472	2.809	30	40	GFEB	
CN1c2ccccc2N(C2CCN(Cc3ccc(C#N)cc3)CC2)S1(=O)=O	575414224	ZWHFRXWLKHZSNJ-UHFFFAOYSA-N	382.489	2.724	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(N)[nH]2)n(-c2cccc(F)c2)c1C	16581100	JGKOGNZBLFVQHF-UHFFFAOYSA-N	385.428	2.536	30	40	GFEB	
CC(C)Oc1ccccc1/C=C1\SC(N2CCN(CCC#N)CC2)=NC1=O	16786984	MXBMCSYNYZTOSR-JXAWBTAJSA-N	384.505	2.975	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1	103994574	KURBUBVOHHLKQO-LBHAWFSUSA-N	397.427	2.980	30	40	GFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	104308404	NRNDZJYHMIUGDS-FXBPSFAMSA-N	375.425	2.891	30	40	GFEB	
N#Cc1cccc(NC(=O)Cn2nnc(-c3ccccc3Br)n2)c1	3433520	HNGQOVPHFDXKKF-UHFFFAOYSA-N	383.209	2.613	30	40	GFEB	
CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1	15565535	NXQATJFIBWUBCF-UHFFFAOYSA-N	391.880	2.804	30	40	GFEB	
C#CCOc1c(Br)cc(/C=N/n2c(S)nnc2CC)cc1OC	408878890	DHSAICGSGFACHR-RQZCQDPDSA-N	395.282	2.795	30	40	GFEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@@H]3CCOCc2cccnc2)c1	575402929	FOBPXYXCFOBQLU-FQEVSTJZSA-N	377.444	2.791	30	40	GFEB	
C#CCOc1cccc(CN2CC[C@H](c3cc(O)nc(N4CCCC4)n3)C2)c1	12365907	JFVAFRDVWAUTLC-SFHVURJKSA-N	378.476	2.784	30	40	GFEB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)no1	940866	HHIBVNVBVSPHDG-UHFFFAOYSA-N	382.401	2.908	30	40	GFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3[C@H]2C)c1	30548517	DNFJUPSTBMZTMS-CYBMUJFWSA-N	376.503	2.972	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(CC)cc4)c(C)cn23)n(C)c1=O	4911968	UCAOREQCFQRSCX-UHFFFAOYSA-N	377.448	2.586	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc2c(c1)OCCO2	32824481	FDAVGIXYAADXOG-UHFFFAOYSA-N	377.404	2.560	30	40	GFEB	
CCn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C(\C#N)C(=O)C(C)(C)C	105629002	GWSABNIBXIEQAL-XHWRFALDSA-N	386.542	2.770	30	40	GFEB	
COC(=O)Nc1ccc(S(=O)(=O)N(CCC#N)CC(F)(F)C(F)F)cc1	3296905	GRHRQGAESXTIPJ-UHFFFAOYSA-N	397.350	2.670	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1	10290668	YNPQLHUENJTTKQ-ZDUSSCGKSA-N	376.400	2.565	30	40	GFEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccccc1Cl	2150696	SULOCANSGFYJQF-LGWXCPLXSA-N	392.846	2.951	30	40	GFEB	
COc1ccc(O)c(C(=O)c2cnn(C(=O)[C@H](C)Oc3ccc(C#N)cc3)c2)c1	14198915	WPTKQTVYUOPPGT-ZDUSSCGKSA-N	391.383	2.808	30	40	GFEB	
COc1cc(OC)c(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)c(OC)c1	4631182	RHJYZNCNFUMLBX-SRZZPIQSSA-N	392.419	2.988	30	40	GFEB	
CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(C#N)cc2)NC(=O)N1	7109759	GJPOCHJJOMQBSG-KRWDZBQOSA-N	377.360	2.733	30	40	GFEB	
CC(=O)N1CCc2sc(S(=O)(=O)Nc3ccc(Cl)cc3C#N)cc2C1	596040553	BCWXAUZCVJQOFZ-UHFFFAOYSA-N	395.893	2.979	30	40	GFEB	
C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccccc1C#N	3504763	SSMXZDLYUATGKG-SJKOYZFVSA-N	395.440	2.932	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccccc1F	102537281	AZYSCTCGEYKXHP-WOOAAIBNSA-N	397.450	2.984	30	40	GFEB	
Cc1nn(C)c(C)c1CC(=O)[C@H](C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3	47362258	GUPXBTVKKCMJMV-AWEZNQCLSA-N	395.488	2.633	30	40	GFEB	
COc1cc(/C=C2\Oc3c(ccc(OCC(N)=O)c3C)C2=O)cc(OC)c1OC	12874459	QGZDARGCUIEFCJ-CHHVJCJISA-N	399.399	2.501	30	40	GFEB	biogenic
C[C@H](C(=O)Nc1cccc2ncccc12)N1CCN(c2cc(C#N)ccn2)CC1	12972597	PJPREOJWUOKGQO-MRXNPFEDSA-N	386.459	2.651	30	40	GFEB	
N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	4899369	PTLYCCHHSMEBFB-UHFFFAOYSA-N	378.728	2.828	30	40	GFEB	
C[C@H](c1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	95465877	ICEMVSOEDYXBOH-OAHLLOKOSA-N	396.472	2.767	30	40	GFEB	
N#Cc1cccnc1NCCNC(=O)[C@@H]1CCn2c(cnc2-c2ccccc2)C1	95993150	QWKMCUICGWLQEL-QGZVFWFLSA-N	386.459	2.607	30	40	GFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@H](C)O	5408998	WWRUGKDYUVYWEH-LIRRHRJNSA-N	381.428	2.963	30	40	GFEB	
COc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccccc1C#N	4696487	SBONGUQNSZTFBS-VIZOYTHASA-N	383.791	2.980	30	40	GFEB	
N#CCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1	14676177	PDRRLNWHPMMGNF-UHFFFAOYSA-N	382.424	2.590	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)c1	408630120	NZBCQKXOHNRHQM-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	33936347	KTYPRPUOVCQBAI-ONUMYQOESA-N	399.443	2.568	30	40	GFEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1	20234086	FQZPJSHFKOROSU-IBGZPJMESA-N	396.443	2.984	30	40	GFEB	
C#CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1	12909949	JVXXRDAMSBHHCI-UHFFFAOYSA-N	397.525	2.965	30	40	GFEB	
CC(C)(C)c1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	5019811	DDZFJWWLECTKKB-YBFXNURJSA-N	376.438	2.986	30	40	GFEB	
C=CCNC(=O)CN1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1	14196486	KQRUEKWGKUJXPV-UHFFFAOYSA-N	387.487	2.721	30	40	GFEB	
CSc1nnc(-c2ccco2)n1/N=C/c1ccc(Cn2cc([N+](=O)[O-])cn2)o1	8782656	RYLPMVZMCWBTFW-QGMBQPNBSA-N	399.392	2.888	30	40	GFEB	
N#C[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218176357	GJNNXLZMMRFATR-BZSNNMDCSA-N	389.816	2.717	30	40	GFEB	
Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccco4)CC3=O)n2)cc1	3200159	HQVJKRHKHCOSOC-UHFFFAOYSA-N	380.429	2.569	30	40	GFEB	
Cc1c(C)n(CCO)c2ncn3nc(CO/N=C\c4ccccc4Cl)nc3c12	59727892	LPQOOXIBHZSQCQ-AFPJDJCSSA-N	398.854	2.892	30	40	GFEB	
CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2cccc(C#N)c2)NC(=O)N1C1CC1	11210418	UCFZXCCCMZXOSH-GOSISDBHSA-N	377.404	2.996	30	40	GFEB	
COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(CC(C)C)[C@@H]2SC)cc1	62716435	GNUIIWCNKIARDR-LJQANCHMSA-N	377.462	2.837	30	40	GFEB	
N#Cc1ccc(OCCNC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1	527778761	FFNNKFRFWYMYFN-UHFFFAOYSA-N	389.459	2.950	30	40	GFEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c1	223728464	IDCFKIZGYKUJHE-UHFFFAOYSA-N	375.446	2.843	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2cccc(C#N)c2)c1	5898893	HSMKPYDXDOMZBF-UHFFFAOYSA-N	398.488	2.661	30	40	GFEB	
CC1CCN(c2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2C2CC2)CC1	11985470	HQPMVYFKEVZVPI-IBGZPJMESA-N	390.557	2.996	30	40	GFEB	
C#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(Br)ccc21	100825288	YEUDAAOHFXEQNC-PEZBUJJGSA-N	383.292	2.806	30	40	GFEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21	2493117	MNOOAHXBQYKPKC-GOSISDBHSA-N	387.233	2.837	30	40	GFEB	
COCCN(CCOC)[C@H]1C2=C(CCCC2)OS(=O)(=O)[C@@H]1c1ccccc1	31772337	IXQKYTNSIZXGKS-VQTJNVASSA-N	395.521	2.879	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1	32505221	VZIIBTPYSBWZBR-SVQNHAPJSA-N	396.534	2.877	30	40	GFEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1cccc(C(F)(F)F)c1	90610517	RRPNHTBKYCNRKY-UHFFFAOYSA-N	376.334	2.617	30	40	GFEB	
CSCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2	5413568	GUAWCQMMNVWAOK-DOTOQJQBSA-N	379.485	2.696	30	40	GFEB	biogenic,in-vitro
NC(=S)N/N=C1/C(=O)N(Cc2ccccc2)c2ccc(Br)cc21	18011143	RCLKZNYBHOKNET-XMHGGMMESA-N	389.278	2.533	30	40	GFEB	
CCCCCCCCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(OC)cc1	101028525	XOXIDAOGBOQNNY-UHFFFAOYSA-N	399.495	2.889	30	40	GFEB	
N#CCCN(CCC#N)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	3271794	DYGVKTWBFAICDI-UHFFFAOYSA-N	388.493	2.521	30	40	GFEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])cc1	23395354	PRHHOPTZURDXDK-UHFFFAOYSA-N	392.433	2.989	30	40	GFEB	
N/C(Cc1ccccc1Cl)=N\OCC(=O)Nc1ccc2c(c1)OCCCO2	65552728	DNYGKQGBXUREMZ-UHFFFAOYSA-N	389.839	2.971	30	40	GFEB	
C/N=C1/S/C(=C\c2ccc(OC)c(I)c2)C(=O)N1C	4549740	LYQIGRSMAYMEGS-WBQBQJITSA-N	388.230	2.832	30	40	GFEB	
Cc1nc(N[C@@H]2CCCCCN(C(=O)[C@@H](C)c3cnn(C)c3)C2)ccc1C#N	1615611452	MMGKVJOQBLXNTF-HNAYVOBHSA-N	380.496	2.982	30	40	GFEB	
C#CCCN1CCN(Cc2c(C)n(CC(=O)N3CCCC3)c3ccccc23)CC1	19581878	XNFJXPQRVCCHPQ-UHFFFAOYSA-N	392.547	2.713	30	40	GFEB	
Cn1c(=O)c2c(-c3cccc(Oc4ccccc4)c3)c(C#N)c(N)nc2n(C)c1=O	19960966	CKAYYORSIXKBFE-UHFFFAOYSA-N	399.410	2.545	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@H]2c2ccc(OC)cc2OC)cc1	104097150	NDXOERLRDZPRDT-GHNGSUTGSA-N	383.400	2.764	30	40	GFEB	
CCCCCCCCCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)O	100500104	RCJRJPPOMCHVHQ-CABCVRRESA-N	398.543	2.504	30	40	GFEB	
C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1cccc(Cl)c1	23617525	GWIQFEXNNGAZQY-ZDUSSCGKSA-N	391.880	2.855	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101301063	SXEDJOBHAVENOG-KRGDBVFUSA-N	386.926	2.988	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1	12977383	GDSVMKDJSUGLRS-UHFFFAOYSA-N	393.487	2.956	30	40	GFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	5108622	ZTKGCRSMNNWXNF-OAHLLOKOSA-N	399.472	2.749	30	40	GFEB	
CC/N=C1\S/C(=C\c2cccc(OC)c2O[C@H](C)C(=O)O)C(=O)N1CC	409240599	UPJGOLDZCZKXOE-UNSBTLJYSA-N	378.450	2.859	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O	409124428	HPIYGEXDGQKJEF-QGOAFFKASA-N	377.400	2.783	30	40	GFEB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	226002055	ZYENBELTDSMOEA-UHFFFAOYSA-N	383.473	2.809	30	40	GFEB	
CN1CCN(CC(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)CC1	19589989	GVSHZQNOGWTYRK-UHFFFAOYSA-N	390.531	2.653	30	40	GFEB	
Cc1ccccc1NC(=O)Cc1nc(Cn2nc(C)c(C)c(C#N)c2=O)cs1	57946019	ZNLQMNMEMJSPHF-UHFFFAOYSA-N	393.472	2.726	30	40	GFEB	
C=CCn1c(-c2ccoc2C)nn(CN2CCN(c3ncccn3)CC2)c1=S	12789127	MIEJRGXPWYRTQR-UHFFFAOYSA-N	397.508	2.738	30	40	GFEB	
N#Cc1ccc(CN2CCCN(CC(=O)N3CCc4sccc4C3)CC2)cc1	39763387	GKQJVUPWGRVWTK-UHFFFAOYSA-N	394.544	2.712	30	40	GFEB	
C#CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1	72268187	GIKKQHAKDMFOGX-CQSZACIVSA-N	393.369	2.932	30	40	GFEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccccc1F)S(C)(=O)=O	220300548	LEDJMJYJAYBOBC-ZDUSSCGKSA-N	375.425	2.685	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226848268	GVJQDUCQYWDYTF-VSKHOJQFSA-N	396.534	2.733	30	40	GFEB	
CCN1CCN(CC#CCOC2CCN(c3ccnc4ccccc34)CC2)CC1	1889138984	JSNYOINPSPJZCK-UHFFFAOYSA-N	392.547	2.861	30	40	GFEB	
COC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O	20123547	QMRNXDPOQSOGCS-GZTJUZNOSA-N	394.427	2.841	30	40	GFEB	
Cc1ccc2nc(CN3CCCN(Cc4ccc(C#N)cc4)CC3)cc(=O)n2c1	22819105	IFKDVLUKIJWYPL-UHFFFAOYSA-N	387.487	2.583	30	40	GFEB	
O/N=C1/C[C@@H](Sc2nc3c(c(C(F)(F)F)n2)CCCC3)[C@H]2CO[C@H]1O2	105412554	RBQFZASCJDVAKQ-QTXDGPHKSA-N	375.372	2.810	30	40	GFEB	
N#CCc1cccc(C(=O)N2CCC[C@H](S(=O)(=O)Nc3ccccc3)C2)c1	96004998	HBCDILZMSVPHPS-IBGZPJMESA-N	383.473	2.799	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)cc1	408629715	GTXCQKVTNPSJGQ-UHFFFAOYSA-N	378.425	2.795	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669563	UZWHSJLSPBPGJN-JJRVBVJISA-N	387.885	2.703	30	40	GFEB	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](/C(C)=N/O)C2	5621298	CQOIYSJAHABQEV-CWVBSZCHSA-N	396.487	2.766	30	40	GFEB	
Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN(C)C)o1	20219221	KYHHZZPBYALQCR-OAHLLOKOSA-N	389.477	2.801	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])cc1	8614407	XYJIONFXQWFHCU-WZMVWGNZSA-N	388.405	2.531	30	40	GFEB	
CCCn1ccnc1SCC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1	24774236	QAFUTCAGVKOLPQ-SFHVURJKSA-N	383.521	2.794	30	40	GFEB	
CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)NCc2cccs2)n1	24766734	UCEZJUTXYJYQRL-NSHDSACASA-N	375.475	2.988	30	40	GFEB	
CN1C(=O)[C@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Cl)ccc21	4556182	KVMPDDASJGRMDH-BFJGLSHQSA-N	385.803	2.905	30	40	GFEB	
N#Cc1c(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)sc2c1CCC2	5648019	AXXOTEAXQTVMSE-UVTDQMKNSA-N	378.413	2.687	30	40	GFEB	
CC(=O)c1cccc(S(=O)(=O)/N=C(\O)[C@H](C)NC(=O)C2CCCCC2)c1	84001783	GFVUJNHCLWWKJI-LBPRGKRZSA-N	380.466	2.619	30	40	GFEB	
N#Cc1ccc(N2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1	22124320	FCBWMDRHCZNIIP-UHFFFAOYSA-N	378.348	2.573	30	40	GFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1	7654951	ZONXECIWKCYXHB-KXYWVBGFSA-N	396.472	2.833	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1Br	4838470	CELZBIPTGKORJB-KBJYSCFGSA-N	375.222	2.599	30	40	GFEB	
C=C(C)CN(CC)C(=O)CSc1nnc2n(CCC)c(=O)c3ccccc3n12	9117785	QLMUNRLPJKWOQH-UHFFFAOYSA-N	399.520	2.971	30	40	GFEB	
COc1cccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1OC	13777741	CGCODPQSJZUDNA-SXGWCWSVSA-N	376.386	2.658	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1	408942955	RGTSYLNLWIUYJZ-SFQUDFHCSA-N	392.367	2.616	30	40	GFEB	
Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cc([N+](=O)[O-])ccc3C)C2=O)c1	408530353	FCYHCTQMPJLMNA-HNNXBMFYSA-N	380.360	2.813	30	40	GFEB	
C=CCn1c([C@@H](O)CC(C)C)nnc1N1CCN(CCc2cccs2)CC1	1520415629	RCMLHFIHEDQHSA-SFHVURJKSA-N	389.569	2.970	30	40	GFEB	
CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cc(F)ccc2F)C1=O	85223808	ZMVDDLUMOMUNMY-UHFFFAOYSA-N	379.384	2.858	30	40	GFEB	
NC(=O)c1cncc(C#CC2(NC(=O)c3cc(C4CC4)on3)CCCCC2)c1	12224572	OXGCRLBYDAJHTC-UHFFFAOYSA-N	378.432	2.530	30	40	GFEB	
C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(COc2ccccc2)on1	15673591	IFJHBTVTNKXODG-ROUUACIJSA-N	381.476	2.504	30	40	GFEB	biogenic,in-vitro
COc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCc1ccccc1C#N	6735959	POLYHYJNLQKXPV-INIZCTEOSA-N	375.388	2.669	30	40	GFEB	
CN(CCCC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1	12699286	WGARZBHHGSPITA-UHFFFAOYSA-N	375.425	2.737	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300838	ZREFLFANULKGAP-BHQQRDBZSA-N	386.926	2.988	30	40	GFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC[C@@H](C(=O)O)C3)c(=O)oc2c1	12895236	XIEHHNNKAYCHFX-OAHLLOKOSA-N	399.443	2.922	30	40	GFEB	biogenic
COc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c([N+](=O)[O-])cc1OC	5335848	OSRQWQRMTAJHSQ-HWKANZROSA-N	384.344	2.839	30	40	GFEB	
COc1ccc(CC/N=C2\SCCN2C(=O)c2ccc(NC(N)=O)cc2)cc1	6542993	GNVGFWPYASLYTB-XDOYNYLZSA-N	398.488	2.974	30	40	GFEB	
C[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)CC[S@](=O)C1	515373232	STTGLRNUNZSAPI-MZHQLVBMSA-N	391.884	2.630	30	40	GFEB	
N#Cc1cccnc1OC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	96102891	PVJFWDXEARFDQW-UHFFFAOYSA-N	395.843	2.978	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)c1	19138403	LJCVXXOCXMFGMI-IFXJQAMLSA-N	381.428	2.963	30	40	GFEB	
N#CC1(C#N)[C@H](c2ccc3c(c2)OCO3)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3	105104953	SZGCDSLZHBWKBN-GIYDNNGJSA-N	376.372	2.924	30	40	GFEB	
CCNC(=S)N/N=C/c1cccn1-c1ccc(I)cc1	107700011	FIRLFYJUNUGUCQ-LICLKQGHSA-N	398.273	2.900	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sccc3C#N)CC2)cc1	3406822	QUXOVIBZPRAWOL-UHFFFAOYSA-N	389.502	2.968	30	40	GFEB	
C=CCOc1ccccc1/C=C1\SC(=S)N(CCN2CCOCC2)C1=O	12946132	UJPJIMMAFBOYHS-VKAVYKQESA-N	390.530	2.785	30	40	GFEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc2c(cc1Br)OCO2	4017148	ZYBJIUBMDUEKRW-CQSZACIVSA-N	395.209	2.535	30	40	GFEB	
COc1ccc(CCN2CNC(=Nc3nc4ccccc4s3)NC2)cc1OC	19327683	WZODKJJGULXAGT-UHFFFAOYSA-N	397.504	2.954	30	40	GFEB	
C#CCOc1ccccc1CNC(=O)N[C@H](c1ccccc1)c1nnc(C)n1C	72285323	KWBVAWTYMDCLCT-HXUWFJFHSA-N	389.459	2.724	30	40	GFEB	
COc1ccc(S(=O)(=O)NCc2nc(-c3cccc(C#N)c3)c[nH]2)cc1C	95462108	UTMJKGJNAGMENJ-UHFFFAOYSA-N	382.445	2.744	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cccs2)N2NN=NC2=N1	35147413	RJBCIWJIGARPJY-HNNXBMFYSA-N	381.417	2.965	30	40	GFEB	
COc1cc(O)c(/C=N/CC/N=C/c2c(O)cc(OC)cc2OC)c(OC)c1	95902210	NVMDPZGAYOKOAG-XHQRYOPUSA-N	388.420	2.670	30	40	GFEB	
CC(=O)Nc1cccc(NC(=O)[C@H](C)N2CCN(c3ccsc3C#N)CC2)c1	595631099	RCYCRYHDSYOUFF-AWEZNQCLSA-N	397.504	2.727	30	40	GFEB	
COc1ccccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N	13119396	HOSMIRBWUVGCSF-UHFFFAOYSA-N	387.442	2.906	30	40	GFEB	
C[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)CC[S@@](=O)C1	515373230	STTGLRNUNZSAPI-RYZVSIALSA-N	391.884	2.630	30	40	GFEB	
Cc1nnc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)s1	40072393	WUXZIQYYZMYCBX-UHFFFAOYSA-N	384.421	2.821	30	40	GFEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1	4934708	PYNLAGKEKJWQPJ-REZTVBANSA-N	389.220	2.995	30	40	GFEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCc3cccs3)c(=O)c21	12183728	KGIUEDMPNYTRIX-UHFFFAOYSA-N	382.445	2.817	30	40	GFEB	
Cc1cccc(OCCNC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1	31080673	IFITXZWUTKZFHL-UHFFFAOYSA-N	395.463	2.643	30	40	GFEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1	4590558	AXVFYGUWRDKMSD-HNNXBMFYSA-N	399.428	2.641	30	40	GFEB	
COc1cc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)ccc1/N=C(\C)O	7050995	HSYNMMXSZFLICK-UHFFFAOYSA-N	398.462	2.507	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c1	19973841	YHMDEEKJDBSGJY-SFHVURJKSA-N	384.432	2.818	30	40	GFEB	
CC(=O)c1ccc(S(=O)(=O)/N=C(\O)[C@@H](C)NC(=O)C2CCCCC2)cc1	95367707	WGJQXAGTCQMGKT-GFCCVEGCSA-N	380.466	2.619	30	40	GFEB	
COc1ccc(N/C=C2\C(=O)C=C(C)OC2=O)cc1C(=O)Nc1cccnc1	1547200867	MDSJBGLGOQVOQH-LFIBNONCSA-N	379.372	2.668	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC)c(I)c2)C1=O	409145452	IHJLNEZPCIXALU-FMIVXFBMSA-N	398.200	2.769	30	40	GFEB	
C/C(O)=C1/C(=O)C(=O)N(CCCCCC(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1	101152752	UQDGWSNAJZQNFQ-UVQBRAAOSA-N	376.365	2.524	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cs1	10134791	HKBIHSSFDGYNAY-JTQLQIEISA-N	376.394	2.833	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	6658530	JHZNOVWNYULFDN-AYGAQVIVSA-N	386.926	2.906	30	40	GFEB	
CCc1n[nH]c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n1	8707608	DLEODSLAALTIAY-CYBMUJFWSA-N	388.497	2.567	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N1CCCC1	40286685	SBTSZFBLWSALMP-UHFFFAOYSA-N	390.465	2.890	30	40	GFEB	
COC(=O)c1c(C)[nH]c(C(=O)N2CCCN(c3ccccc3C#N)CC2)c1C	47139666	ZYOLCTCQDAJYBP-UHFFFAOYSA-N	380.448	2.642	30	40	GFEB	
CSc1nc(C2CCOCC2)cc(N2CCN(c3ccc(C#N)cn3)CC2)n1	1888864201	PKGWLXWUCNKFOS-UHFFFAOYSA-N	396.520	2.686	30	40	GFEB	
CCN1CCN(CC#CCOC2CCN(c3ccc4ccccc4n3)CC2)CC1	1889138992	QDQICYKVIQINPY-UHFFFAOYSA-N	392.547	2.861	30	40	GFEB	
CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2cnnc2S1	4518318	ZAZCKZLJGVODON-UHFFFAOYSA-N	388.449	2.624	30	40	GFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310542	IXWOFAFAXCPUTC-RGEMVIMISA-N	396.534	2.877	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309415	BYHLTRZUVFLGDZ-RGEMVIMISA-N	380.535	2.951	30	40	GFEB	
Cc1ccc(S(=O)(=O)NN=Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2C)cc1	1217180	XVAHBLATHCMUTM-UHFFFAOYSA-N	399.432	2.710	30	40	GFEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1O	2096782	XGLYKCNCMDJHBD-LICLKQGHSA-N	399.266	2.866	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2cc(C)ccc2OC)cc1	9919343	IHCPRZNWUQLKQM-OAHLLOKOSA-N	388.489	2.959	30	40	GFEB	
COc1ccc(C(=O)NN2CC(=O)/C(=C3\Sc4ccccc4N3C)C2=N)cc1	334157780	DLHGZXOCDLVWQZ-RRHAOSLBSA-N	394.456	2.656	30	40	GFEB	
COc1cccc(CN2C[C@H](OCc3nc4ccc(C#N)cc4[nH]3)[C@H](F)C2)n1	96112293	LPIAZQZPYWOQPX-QAPCUYQASA-N	381.411	2.577	30	40	GFEB	biogenic,in-vitro
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nc2ccccc2c1=O	16248450	DTOKOFJDARBVAW-UHFFFAOYSA-N	387.436	2.688	30	40	GFEB	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C	5882003	YWAFSTAPSPQVPP-WERVVEIQSA-N	376.449	2.652	30	40	GFEB	
C=CCN1C[C@H](C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1=O	12087831	JIOFFQXPSNPKLK-QGZVFWFLSA-N	378.476	2.558	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20219548	XWGYRYZVLWVVGA-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21	25463237	QCMAQDLLICUYJB-UHFFFAOYSA-N	395.511	2.981	30	40	GFEB	aggregator
COc1cccc(N2CCN(C3=NC(=O)[C@H](C#N)C4(CCCCCC4)N3)CC2)c1	10342443	DNWJONSTHXEIPF-IBGZPJMESA-N	395.507	2.536	30	40	GFEB	
CC[C@@H](C)/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	6671580	DUDJCSUNVPSLLX-PRHODGIISA-N	384.845	2.963	30	40	GFEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1	6812693	JDBCZLWXKGEKTG-LFVOPCPISA-N	396.443	2.828	30	40	GFEB	
C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC	6909038	ZFQYACIEDXIWKX-SNVBAGLBSA-N	377.426	2.809	30	40	GFEB	
C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C1=O	32109736	GUWKJRCMIVZYLW-JYRVWZFOSA-N	395.820	2.570	30	40	GFEB	
O=C(NCC#CCN1CCc2ccccc2C1)c1ccc(Cn2ccnc2)cc1	77197635	IPBFAGBAFMYOLN-UHFFFAOYSA-N	384.483	2.723	30	40	GFEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)[C@H]1CCCO1)C2	585106981	MQSMJSGLHREBOS-GCJKJVERSA-N	378.476	2.875	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	5225759	SWKVXATYIDRWNL-VGNHOVESSA-N	379.290	2.615	30	40	GFEB	
N#C[C@H]1C2=C(CCCCC2)S[C@@H]1NC(=O)CN1C(=O)c2ccccc2C1=O	6496348	MXZYQXXFBUKLCO-YJBOKZPZSA-N	381.457	2.830	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315483	MPKJKGXWOPNOSQ-SJTPKYKMSA-N	398.525	2.511	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1C	102925353	IHMGBYHNXDCTFZ-YDJIHCHBSA-N	394.471	2.987	30	40	GFEB	
CC[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409403525	AAFJLCWZHIYNKH-TUEPYVCHSA-N	383.404	2.913	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC)cc1OC	95101299	UWYTUTAPPUUUNB-KRWDZBQOSA-N	387.388	2.522	30	40	GFEB	
C#CCn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21	250885502	AJEDNPPINVZNFN-ONHMAROPSA-N	383.451	2.970	30	40	GFEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1Cl)C1=C(N2)c2ccccc2C1=O	4814227	MSLKNAFISZHLLF-CQSZACIVSA-N	391.814	2.892	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC	818770	YVAQOTMWJCYVBT-HNNXBMFYSA-N	387.432	2.804	30	40	GFEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cc2c(cc1[N+](=O)[O-])OCCO2	102571576	OEUARLLJXGHVFA-LVZFUZTISA-N	381.348	2.557	30	40	GFEB	
COc1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	1834249	XQBVKQBPRQINMH-GOSISDBHSA-O	385.440	2.745	30	40	GFEB	biogenic
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(Cl)cc2)n(C)c1=O	4249242	SETGUNCKGBYZRU-UHFFFAOYSA-N	385.855	2.668	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nc2sccc2c1=O	17655250	ZMBNQLAVQVODRI-UHFFFAOYSA-N	389.506	2.725	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(C)(=O)=O)c1	408618446	KKYQEKAUJCWQPX-UHFFFAOYSA-N	378.425	2.795	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639178	PTSCXJPCJBSKHS-BHQQRDBZSA-N	390.889	2.737	30	40	GFEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1	33736971	CFJFBIGMXUVKIX-CIAFOILYSA-N	386.477	2.531	30	40	GFEB	
COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C=O)cc1	225638497	AICLLSNWTNQVTL-BZSNNMDCSA-N	375.833	2.997	30	40	GFEB	
COc1ccccc1[C@H](CNC(=O)CCc1c(C)nn(CCC#N)c1C)N(C)C	29256531	AOYOXDLEUMSWDX-FQEVSTJZSA-N	397.523	2.774	30	40	GFEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCCCCC)C(=O)O)c1	4372268	XBDGDTBBVPQEGL-MRXNPFEDSA-N	392.525	2.721	30	40	GFEB	
N#CCN1CCN(CCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1	20001436	QUXRAJWJDXNANR-UHFFFAOYSA-N	378.476	2.735	30	40	GFEB	
CCOC(=O)c1cnc(SCC(=O)Nc2sc(C)c(C)c2C#N)nc1N	4092017	MATFOBNRVJUULI-UHFFFAOYSA-N	391.478	2.516	30	40	GFEB	
O=C1C(Cl)=C(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)c2ccccc21	104751904	MVXIDXMBQSPIHU-STQMWFEESA-N	380.831	2.797	30	40	GFEB	
CCOC(=O)COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)OCC)ccc1-2	2297731	HQEDTHOQXLAEIC-UHFFFAOYSA-N	399.399	2.777	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2OC(F)F)cc1	12827325	GEVUFILVMURTGW-UHFFFAOYSA-N	396.415	2.682	30	40	GFEB	
COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1	6181906	ULIFOLQMDDUESN-YDDPGSGASA-N	384.417	2.768	30	40	GFEB	
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	409389207	GQIWNXLLRYPDDO-NSHDSACASA-N	377.293	2.696	30	40	GFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	6187261	XHILBEBZTFKDCP-BFUOFWGJSA-N	397.427	2.750	30	40	GFEB	
COc1ccccc1C/N=C1/NC(=O)[C@H](CC(=O)Nc2ccccc2F)S1	3539476	WXFZRZIFJZLLII-INIZCTEOSA-N	387.436	2.951	30	40	GFEB	
N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)NC2CC2)o1	95953605	ZXVGWZSZFDHACA-UHFFFAOYSA-N	391.474	2.978	30	40	GFEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C	408674911	DVPULAFCHRFFOG-UHFFFAOYSA-N	378.425	2.616	30	40	GFEB	
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N/C(N)=N\C(=O)OC	77287158	BKUWUQNLCHLEQV-UHFFFAOYSA-N	388.449	2.916	30	40	GFEB	in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccccn2)cc1	19973522	QVNJUFMWHNHFOL-SFHVURJKSA-N	396.399	2.533	30	40	GFEB	
CN1CCN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])CC1	226362737	IWRGXKFGTOYSGA-UHFFFAOYSA-N	389.415	2.861	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccccc2C)n(C)c1=O	4249516	TZTPWEATMVHOBR-CQSZACIVSA-N	379.464	2.569	30	40	GFEB	
C=CCn1c(=O)[nH]c2cc(C(=O)NCCSCc3ccccc3)ccc2c1=O	4792936	JSEGVWRBZTWYRL-UHFFFAOYSA-N	395.484	2.539	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1S(=O)(=O)N(C)C	40266824	DXSGFDINNXSCHC-UHFFFAOYSA-N	378.454	2.745	30	40	GFEB	
CN(C)C(=O)CN1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1	32831737	YMLNTYRYMUZAFV-MXYCIJPUSA-N	392.455	2.538	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)C1CCCCC1	102674596	UBPZZMZOYKGYFP-SVQNHAPJSA-N	378.519	2.868	30	40	GFEB	
Cc1ccc2nc(CSc3[nH]c(=O)cc(C(F)(F)F)c3C#N)cc(=O)n2c1	7985205	KTNKSADSGBHQCA-UHFFFAOYSA-N	392.362	2.874	30	40	GFEB	
N#Cc1c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)sc2c1CCC2	8157078	SATBWCBGNLOHDV-UHFFFAOYSA-N	398.473	2.521	30	40	GFEB	
Cc1ccc(C[C@H](C#N)Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)cc1	39996313	HXPLNOQIANESRM-LSDHHAIUSA-N	377.491	2.582	30	40	GFEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)NC[C@@H]1CCCO1	6943208	RLEPKUZOBBXJGH-HXJASHHUSA-N	377.901	2.811	30	40	GFEB	
C[C@H](OC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N	5908674	WQLOCZPJNFDRKO-ZDUSSCGKSA-N	399.834	2.902	30	40	GFEB	
N#Cc1ccc(F)c(CNS(=O)(=O)c2ccc(OCC(F)(F)F)nc2)c1	95465741	FUCFXSGIXRDWLS-UHFFFAOYSA-N	389.330	2.512	30	40	GFEB	
C=CCN(C(=O)[C@]1(C)Cc2ccccc2C(=O)O1)c1ncccc1C(=O)OC	89919711	CDMYSFMYWYPYDI-NRFANRHFSA-N	380.400	2.559	30	40	GFEB	
CC1=NC2(CCC(C(=O)NCc3ccc(C#N)cc3)CC2)C(=O)N1CC1CC1	96087500	CSUSMDGUNKOZDT-UHFFFAOYSA-N	378.476	2.774	30	40	GFEB	
C=CCOc1ccc(C=c2sc3nc(-c4ccccc4OC)nn3c2=O)cc1	254342494	VMQYJMVKXKCLLL-UHFFFAOYSA-N	391.452	2.939	30	40	GFEB	
C=C[C@@]1(C)C[C@H](OC(=O)CO)[C@@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@H]23)[C@H](C)[C@H]1O	105191201	ZRZNJUXESFHSIO-NWPVDQAPSA-N	378.509	2.885	30	40	GFEB	
Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c1C#N	2782251	AXDVLNQOFWJLMG-UHFFFAOYSA-N	385.371	2.635	30	40	GFEB	
C=CCN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C	27914660	NSMFKSPQKDBEPC-UHFFFAOYSA-N	385.489	2.562	30	40	GFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccccc1	6758761	VZXMYVNJCIGTER-BPNFLLTHSA-N	386.498	2.597	30	40	GFEB	
C=CCNc1nnc(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)s1	7025860	VPNOOJBRDVSCBI-JTQLQIEISA-N	398.535	2.871	30	40	GFEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1[C@@H](C)C(=O)O	409408076	OYMPRYVFIMOKSD-PRRIXCOJSA-N	391.427	2.736	30	40	GFEB	
C=CCn1c(Cc2ccccc2O)nnc1N1CCN(c2ccc(O)cc2)CC1	669022910	RPFOQIAZNZYRHU-UHFFFAOYSA-N	391.475	2.793	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCC[C@H](c3nn(C)c4nccnc34)C2)cc1	12365136	XGZXEGDDIQJQON-INIZCTEOSA-N	377.448	2.948	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(C)c(C)n23)n(C)c1=O	5251793	KDLDUASJQVRJST-UHFFFAOYSA-N	377.448	2.558	30	40	GFEB	
Cc1cc(N2C(=O)C[C@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)no1	13574863	DZZDXBZPJGNIRY-LBPRGKRZSA-N	389.824	2.951	30	40	GFEB	
O=C1C(=O)N(CCO)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1	100466221	GZEBEQMEYZHTDM-UYTDBDHRSA-N	375.783	2.893	30	40	GFEB	
CC(C)=CC[C@H](OC(=O)CC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	1702729	MXANJRGHSFELEJ-INIZCTEOSA-N	388.416	2.832	30	40	GFEB	biogenic,in-vitro
CCOC(=O)c1ccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	4738561	FQWGGIMTNJDSTH-CNPYVQQSSA-N	397.362	2.604	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccncc1	6812688	DYEFGEWSZWVNCV-LFVOPCPISA-N	391.427	2.811	30	40	GFEB	
O=C1NC(=N/N=C/c2ccc3c(c2)OCO3)S/C1=C/c1ccc2c(c1)OCO2	408973973	SGCLMCIWCQSBHS-WAEQZWQSSA-N	395.396	2.738	30	40	GFEB	
CCOC(=O)[C@H]1C[C@H]2/C(=N/O)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1	212417353	QRBCNKOFCPHEHA-HCYLVQABSA-N	394.493	2.710	30	40	GFEB	
C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1c[nH]c2ccccc12	4616656	XTQNGXTYPVMBMV-HYARGMPZSA-N	376.468	2.999	30	40	GFEB	
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1	7882772	HXASQMZTVNYLAT-NSHDSACASA-N	376.265	2.556	30	40	GFEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1	8635793	OKKNEXRNTHZXGK-TYPHKJRUSA-N	385.556	2.756	30	40	GFEB	biogenic,in-vitro
N#Cc1cccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)c1	12137248	DXHJEVCHPXQDKJ-UHFFFAOYSA-N	381.457	2.937	30	40	GFEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(c3cnccn3)CC2)c2ccccc21	25833609	RLDCLIIFMSPWGB-VOTSOKGWSA-N	386.459	2.707	30	40	GFEB	
N#Cc1ccccc1NC(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1	12628711	UMNVGGHGUSLKDS-UHFFFAOYSA-N	392.440	2.669	30	40	GFEB	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC	5046233	SAZYISMHSNPVIE-UHFFFAOYSA-N	381.457	2.789	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(F)cc1	6812678	HHPSABYLQZWHFS-GHNGSUTGSA-N	383.423	2.594	30	40	GFEB	
CN(CCC#N)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1	8884436	AWGCEZHRSOXULM-UHFFFAOYSA-N	384.486	2.911	30	40	GFEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1Cl	408901783	CDVDTWIOVSGXSV-YRNVUSSQSA-N	395.267	2.818	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1	408536348	QYZJTZFAMIKMQS-QGZVFWFLSA-N	393.399	2.773	30	40	GFEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)C1=O	409072052	ULYLAXSZFHQREM-XNTDXEJSSA-N	377.418	2.859	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	245228841	GVJQDUCQYWDYTF-FLFRHQJSSA-N	396.534	2.733	30	40	GFEB	
COc1ccc(OC)c([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)c1	18068904	QKXFZYJNOBFTHL-GOSISDBHSA-N	399.399	2.587	30	40	GFEB	
C[C@@H]1CN(C(=O)C2CCC2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	6219229	FLZGAHNBEMKZNU-NUMWXTGKSA-N	381.523	2.688	30	40	GFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	828351	RFQXZMZLONXXFZ-UHFFFAOYSA-N	382.441	2.850	30	40	GFEB	
CNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC)cc2)S1	18107382	LJQNEZYWEGJHSQ-SLNYWTKHSA-N	383.473	2.963	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(O)c1	20309590	ZAUJMZDQRXQGJU-IBGZPJMESA-N	396.443	2.541	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21	100875464	QGRQJVQQQPGWLX-MSUUIHNZSA-N	376.484	2.542	30	40	GFEB	
CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2C(=O)OCC)C(=O)N1CC	100865878	YBUYHRRKRQILKP-HLAUDOPJSA-N	377.466	2.532	30	40	GFEB	
COc1cc(C=Nn2cnnc2)cc(I)c1OC(C)C	6263058	NEKNOVISUQOONV-UHFFFAOYSA-N	386.193	2.561	30	40	GFEB	
COc1ccc(-c2nc(C#N)c(N3CCN(CCc4ccncc4)CC3)o2)cc1	11917679	HALPSLRFTDXZOR-UHFFFAOYSA-N	389.459	2.982	30	40	GFEB	
CCN1C(=O)/C(=C\NN=C2CCCCC2)c2cc(C3=NNC(=O)CC3)ccc21	978402	LACNLECUWOPUPL-LGMDPLHJSA-N	379.464	2.918	30	40	GFEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2358268	AXEGNVDJTXOHOD-QGZVFWFLSA-N	387.443	2.737	30	40	GFEB	
CC[C@H](C)/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	3539499	DUDJCSUNVPSLLX-QPUJVOFHSA-N	384.845	2.963	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc(F)c1	6187668	YRBNTJSNNFUXPA-GHNGSUTGSA-N	383.423	2.594	30	40	GFEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccccc2Cl)c2ccccc21	18201172	TXZIKUNZNRCHNX-CYBMUJFWSA-N	377.787	2.882	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC)cc2Br)C1=O	409147844	WDWSJRCOVWQDCB-KPKJPENVSA-N	381.226	2.935	30	40	GFEB	
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nncn1C	38823935	HTCBSTSMWLVSBR-GZTJUZNOSA-N	384.259	2.658	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	32635448	DBVSDCNWSSHTSM-PNPHJXNWSA-N	384.498	2.782	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)SC1=S	6932717	YCBOFJVGHUIQLI-GLCWRKQJSA-N	390.490	2.547	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O	8645079	AQRCXONURWXYIY-FGZHOGPDSA-N	392.459	2.661	30	40	GFEB	
Cn1c(/C(C#N)=N/OC(=O)[C@@]23C[C@@H]4CC[C@@]2(C)[C@@]4(C)CO3)nc2ccccc21	100920634	OHTFNLHLKXLZQG-WNFLSXMWSA-N	378.432	2.939	30	40	GFEB	
N#CCCN(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2	10577153	GLOHWXVVRUUTER-UHFFFAOYSA-N	387.395	2.711	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1	6787089	MUESMSRRHIYGAQ-GROYHEBESA-N	399.403	2.561	30	40	GFEB	
Cc1nn(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c(=O)c(C#N)c1C	7104348	VHHWNVJKYCKZML-UHFFFAOYSA-N	379.464	2.751	30	40	GFEB	
N#Cc1cccc(C2(C(=O)NS(=O)(=O)Cc3cccc(F)c3F)CCC2)c1	1548453715	RASRGQYQSPKKBU-UHFFFAOYSA-N	390.411	2.904	30	40	GFEB	
CN(C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccccc1	40063269	GQUUKSIHWFAARG-UHFFFAOYSA-N	391.431	2.591	30	40	GFEB	
N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1	20720042	XUXIJKMVPFLPOU-MRXNPFEDSA-N	391.269	2.587	30	40	GFEB	
C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(C#Cc3ccccn3)c1)CS2	32905230	JWLACGXSKXFTJF-GHTZIAJQSA-N	377.469	2.874	30	40	GFEB	
C=C[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)cn23)n(C)c1=O	8652147	SQVOUHFRRUOLGS-CQSZACIVSA-N	377.448	2.811	30	40	GFEB	
CCOC(=O)[C@@H]1[C@H]2CS[C@@](c3ccccc3)(S2)C(C#N)(C#N)C1(C#N)C#N	101733806	YKWJBGCAZVAFJG-VCBZYWHSSA-N	394.481	2.948	30	40	GFEB	
C#CC(CC)(CC)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1	12750426	LDOCLABCVYJMGM-UHFFFAOYSA-N	398.503	2.661	30	40	GFEB	
Cc1ccc(-n2c(SCC(=O)NCCC#N)nnc2N2CCCCC2)cc1	7104840	SBZHSMQFZGYLKC-UHFFFAOYSA-N	384.509	2.688	30	40	GFEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	408916970	JTVMPRACKJWTMK-LFIBNONCSA-N	389.429	2.697	30	40	GFEB	
CS(=O)(=O)N(Cc1cc(Cl)c2c(c1)OCCO2)c1cccc(C#N)c1	37143063	LOPKQUZCVYGFNN-UHFFFAOYSA-N	378.837	2.949	30	40	GFEB	
N#CCN1[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N[C@H]2CCCC[C@H]21	17080534	BCRNGWGECXYEPM-ARFHVFGLSA-N	394.397	2.669	30	40	GFEB	
CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@](O)(CC(=O)c2ccccc2)C1=O	2405437	PFMFLWHDWFGWON-QHCPKHFHSA-N	393.439	2.870	30	40	GFEB	
C=CCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccs1	19540538	ZNDJTNILVXKOEN-UHFFFAOYSA-N	387.461	2.856	30	40	GFEB	
N#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O	106755661	CQMAPTPCHMEZMZ-VBKFSLOCSA-N	385.445	2.638	30	40	GFEB	
C[C@@H]1CCC[C@H](CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)[C@@H]1C	22607993	ZPGJLPMCWHFEBI-RBSFLKMASA-N	398.960	2.867	30	40	GFEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	112254472	NDIFNSXREXAIJD-LICLKQGHSA-N	385.292	2.869	30	40	GFEB	
COc1cc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc(OC)c1OC	2292350	GUEURFOPLQGGFT-NUGSKGIGSA-N	396.378	2.925	30	40	GFEB	
CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1=O	12875062	UOAWNNNGMRHGMX-LLVKDONJSA-N	388.493	2.794	30	40	GFEB	
CN(CCCc1n[nH]c(N)c1C#N)c1nc(-c2cccnc2)nc2ccccc12	12820565	ZKYMQZZUCMZAJS-UHFFFAOYSA-N	384.447	2.938	30	40	GFEB	
C[C@@]12C(=O)N(/N=C/c3ccc(F)cc3)CC(=O)N1CCc1c2[nH]c2ccccc12	4045058	SFBDEJUEFLZOBP-XUHCNCODSA-N	390.418	2.783	30	40	GFEB	biogenic
C=CCNC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1OC	14094472	AUQAKAWKTVKZKU-UHFFFAOYSA-N	387.509	2.661	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC)cc2OC)nc1	8128625	YBUSSNWOSDZZFB-UDWIEESQSA-N	392.481	2.575	30	40	GFEB	
COc1cc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc(OC)c1OC	20000503	PUPDDUMLHRMTDO-UHFFFAOYSA-N	399.432	2.610	30	40	GFEB	
Cc1cc(F)cc(C#N)c1S(=O)(=O)N1C[C@@H](c2cnn(C)c2)C(C)(C)C1	601458052	ARQKZVNJTLOJEU-INIZCTEOSA-N	376.457	2.554	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309812	OKTBHSRDPCVERI-BAWFBTDCSA-N	384.567	2.708	30	40	GFEB	
C=CCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	1308198	PDNDXIPCZKKQHD-UHFFFAOYSA-N	380.832	2.694	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCc2cccc(OCC)c2)cc1)S(C)(=O)=O	20482310	UQMQSVXSCIOTOP-UHFFFAOYSA-N	388.489	2.967	30	40	GFEB	
N#Cc1cc(C#N)c(S[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)nc1N	36235217	KERNXHQLAPEYRP-IAGOWNOFSA-N	393.472	2.536	30	40	GFEB	
COC(=O)C1=C(COc2ccccc2C#N)N(C)C(=O)N[C@H]1c1ccccc1	12945813	QUVWRYVTWQDXCU-IBGZPJMESA-N	377.400	2.760	30	40	GFEB	
CCN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)NC(C)C	9077084	CBZCQOUBAGZYDG-UHFFFAOYSA-N	376.526	2.674	30	40	GFEB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)C2(C#N)CCCCC2)C1=O	16623959	GPLGGPZXJOJXAV-OAQYLSRUSA-N	382.464	2.529	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccsc1)c1cccs1	253403920	QQURUAZVHDRQNX-IBGZPJMESA-N	397.481	2.672	30	40	GFEB	
Cc1cccc(CS(=O)(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)c1	1775970887	ITCXPVCVNVEHQG-LJQANCHMSA-N	385.489	2.883	30	40	GFEB	
CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccncc2)no1	20464204	UGTWQOIARFJSQN-IRXDYDNUSA-N	389.419	2.570	30	40	GFEB	biogenic,in-vitro
CCc1cc(C#N)c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)s1	59829121	DPSKKLMCSNXEEF-LJQANCHMSA-N	382.445	2.588	30	40	GFEB	
C#CCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1	58016921	IILKWTXWULIHKI-IBGZPJMESA-N	376.456	2.719	30	40	GFEB	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2ccccc2)S1)[C@@H]1Cc2ccccc2C(=O)O1	5546233	LGJFSWITYNCNBC-PMOGBOBBSA-N	393.468	2.974	30	40	GFEB	
N#C[C@H]1CN(C(=O)c2cnc3ccc(F)cc3c2)C[C@]12C(=O)Nc1ccccc12	97022240	INLCPFCAIOFQJC-NYHFZMIOSA-N	386.386	2.860	30	40	GFEB	
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1	408700919	OELWUUQASICIHB-MRXNPFEDSA-N	380.510	2.522	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	245229007	LBYAGFCDGPENPK-ZYZCOBLJSA-N	390.530	2.586	30	40	GFEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	253563139	FCFZDZLLALWQGN-LXZFBBPOSA-N	376.368	2.786	30	40	GFEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccccc1C	13747218	IJDJJAHHKICLPW-SRZZPIQSSA-N	386.477	2.578	30	40	GFEB	
O=C1N/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)S/C1=C1\C(=O)Nc2ccccc21	5375954	GUAMCXDTUNLSFX-FLVZCZKTSA-N	393.384	2.511	30	40	GFEB	
Cc1nn(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c(=O)c(C#N)c1C	7385260	CUAGSSVWGDGUSW-UHFFFAOYSA-N	386.411	2.867	30	40	GFEB	
Cc1c(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C	3328964	SZMBHZYZMQPBGA-OAHLLOKOSA-N	376.416	2.762	30	40	GFEB	
CSc1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	19961593	QGXZLZXFZGCOAU-LSDHHAIUSA-N	395.488	2.706	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O	223924855	FEPVDIDHFJIXDK-UHFFFAOYSA-N	392.452	2.587	30	40	GFEB	
C[C@H]1CN(C(=O)N=c2ccn(-c3cccc(F)c3C#N)[nH]2)CCN(C2CCC2)C1	569320027	GABNFMJDVJKVNM-OAHLLOKOSA-N	396.470	2.643	30	40	GFEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1	57986617	LGBUKDLRSYRJHT-MRXNPFEDSA-N	399.472	2.606	30	40	GFEB	
C=CCNc1nnc(SCC(=O)NCC(=O)Nc2c(C)cccc2C)s1	5785771	PFDULZWSUHBXIN-UHFFFAOYSA-N	391.522	2.600	30	40	GFEB	
Cc1cc(OCc2nc(C#N)c(N[C@H]3CCS(=O)(=O)C3)o2)ccc1Cl	9341889	KWTFIZHBQHPELL-NSHDSACASA-N	381.841	2.686	30	40	GFEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1	222322147	WENBHONYSBZUPR-JYFIOIOTSA-N	387.233	2.542	30	40	GFEB	
C#CCN1CCC(C(=O)N[C@@H](C)c2ccc(OC)c(Br)c2)CC1	57138197	JURLATRICMWOBD-ZDUSSCGKSA-N	379.298	2.980	30	40	GFEB	
Cc1sc2nc(CS[C@@H](C)C(=O)N(CC#N)C3CC3)[nH]c(=O)c2c1C	58157603	RTYUFBCMXOZPMU-NSHDSACASA-N	376.507	2.738	30	40	GFEB	
C#CCN1CCC(C(=O)N[C@H](C)c2ccc(OC)c(Br)c2)CC1	57138198	JURLATRICMWOBD-CYBMUJFWSA-N	379.298	2.980	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408757431	ZVUCCYZYMHOZJD-VYXQJKENSA-N	396.428	2.978	30	40	GFEB	
COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCCC#N)c3ccccc32)cc1OC	4559143	NVWMUDKPRLISCB-QFIPXVFZSA-N	394.427	2.815	30	40	GFEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccco4)nn3c2=O)cc1OC	2703369	KLWBCOBUKWCQCK-LFIBNONCSA-N	381.413	2.532	30	40	GFEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S	1442532	JBGHBMJIDWDFKQ-QGZVFWFLSA-N	380.473	2.594	30	40	GFEB	
O=C(C[C@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1cccc2ccccc12	8685098	NIICOVPQPNZYGU-WMLDXEAASA-N	383.473	2.935	30	40	GFEB	
N#Cc1ccnc(N2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2)c1	45079641	NCPSFTMUAZPULO-UHFFFAOYSA-N	390.365	2.743	30	40	GFEB	
CCN1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)CC1	28637032	AVPOXVKODMYOIZ-UHFFFAOYSA-N	383.471	2.681	30	40	GFEB	
C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1	48355457	XHSJVZQJTLSVDH-HNNXBMFYSA-N	395.438	2.874	30	40	GFEB	
COc1ccc(Br)cc1/C=N/NC1=NS(=O)(=O)c2ccccc21	4181191	JCJBXYSOBNYCFS-RQZCQDPDSA-N	394.250	2.530	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	4311386	NIKFOIDCPAASLX-IBGZPJMESA-N	379.460	2.920	30	40	GFEB	
COc1cc(OC)cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c1	14232048	WMLBZARHJVXLPL-UHFFFAOYSA-N	379.460	2.924	30	40	GFEB	
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1	408700918	OELWUUQASICIHB-INIZCTEOSA-N	380.510	2.522	30	40	GFEB	
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	13682881	PMQYDOLQJXFKSZ-LBPRGKRZSA-N	391.320	2.837	30	40	GFEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C	19931274	REXXMXUUKQENPC-LJQANCHMSA-N	386.517	2.804	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)c(C)n23)n(C)c1=O	4250859	NUSZNWOKXOMOLR-UHFFFAOYSA-N	397.866	2.903	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C(C)(C)C)ccc2O)cc1	40024662	XJMFXHLLJDTVDU-UHFFFAOYSA-N	386.473	2.854	30	40	GFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@](C)(c3ccco3)C2=O)c1C#N	23492418	FXZKURDRZDYMLH-FQEVSTJZSA-N	375.388	2.613	30	40	GFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)c(OC)c1	18099103	XOQUMJXCABZEBS-GOSISDBHSA-N	397.383	2.891	30	40	GFEB	biogenic
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sccc1C#N	6439919	YPZGZTWBVABHBA-UHFFFAOYSA-N	386.462	2.725	30	40	GFEB	
CCOC(=O)c1cc(C#N)c2n(-c3ccc(OC)cc3)c(C(C)(C)C)nn2c1=O	14988396	ZGFXKXUKUCLIGJ-UHFFFAOYSA-N	394.431	2.840	30	40	GFEB	
CC1=C(C)/C(=N/S(=O)(=O)c2ccc(C)cc2)C(O)=C([n+]2ccccc2)C1=O	6814686	SICOPILFSSELKR-FXBPSFAMSA-O	383.449	2.758	30	40	GFEB	
N#CCn1c(COC(=O)c2ccc3ncsc3c2)nc2ccccc2c1=O	5938302	NVGCUGQRYVRRTM-UHFFFAOYSA-N	376.397	2.887	30	40	GFEB	
COCc1cc(C)n(CC(=O)c2ccc(Br)cc2)c(=O)c1C#N	408607465	SGFLXTDCHWGJPM-UHFFFAOYSA-N	375.222	2.820	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(C2=C[C@H](C(F)(F)F)[C@@H](C#N)C(=S)N2)cc1	27026132	MTUIOIWGHRBRLT-NEPJUHHUSA-N	389.424	2.527	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC)cc2Cl)C(=O)NC1=S	408902160	LBWSZEHRJDYIGO-YRNVUSSQSA-N	380.853	2.560	30	40	GFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC#N	409357860	KLVLRVDPUHUFLF-UHFFFAOYSA-N	398.806	2.939	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32504732	WRNCAIWTDYIJEF-SMXHQDLGSA-N	380.535	2.720	30	40	GFEB	
CCNC(=O)N[C@H]1CCCC[C@@]12CN(Cc1c[nH]c3ccc(C#N)cc13)CCO2	306139484	SYJCGLSOPKCCAM-RBBKRZOGSA-N	395.507	2.872	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1	408944716	UUVGJCSBUPOGOY-SFQUDFHCSA-N	393.355	2.826	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5246622	KLPAJKPOSGGVFC-HYLQGWQCSA-N	398.525	2.859	30	40	GFEB	
C=CCN1C(=O)NC(=O)/C(=C(\C)N[C@H](CC)Cc2c[nH]c3ccccc23)C1=O	20329028	WEPCVCHPUPVLIE-QLENYVDCSA-N	380.448	2.617	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1	103994566	KURBUBVOHHLKQO-QWAWVGOFSA-N	397.427	2.980	30	40	GFEB	
COc1ccc(/C=N/n2cnc3c([nH]c4cc(OC)ccc43)c2=O)c(OC)c1	2265690	ZCKRAJYDQHEEMX-LSHDLFTRSA-N	378.388	2.786	30	40	GFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)n1	13734507	JTOONUDICPAPOL-IBGZPJMESA-N	394.475	2.623	30	40	GFEB	
C=CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1cccnc1	8472226	PEPFJHHGCLWCHV-UHFFFAOYSA-N	395.488	2.813	30	40	GFEB	
CCOC(=O)CN1C(=S)N/C(=N\c2ccccc2)[C@@]12CCOC(C)(C)C2	6733549	WDVRNZBGITVUMQ-IBGZPJMESA-N	375.494	2.798	30	40	GFEB	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc(Cl)cc1Cl	18175921	SQFCELNCLKQYQY-UHFFFAOYSA-N	387.226	2.947	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccnc1	6812704	COOIEKOCJNYORT-WOOAAIBNSA-N	391.427	2.811	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC)c(OC)c1	8743829	CNRJJQSKWXWCPA-QGZVFWFLSA-N	387.388	2.522	30	40	GFEB	biogenic
CCN(CC)C(=O)COc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1	7995224	VXMVYYYJLQWJOP-UHFFFAOYSA-N	398.488	2.525	30	40	GFEB	
COc1cc(/C=N/Nc2cn[nH]c(=O)n2)ccc1OCc1ccc(Cl)cc1	9669249	SDMYLQDFUVPCHE-AWQFTUOYSA-N	385.811	2.852	30	40	GFEB	
CC(C)(C)[C@](C)(C#N)NC(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1	95997545	GZCOXJHMAXEMNT-IBGZPJMESA-N	377.510	2.966	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	36638542	QCOUFMWXVSIUCM-MHZLGRPESA-N	386.926	2.988	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1/C=C(\C)[C@H](O)C[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C	514288102	OOXYZWRLZYABQX-LREFOJAOSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
COc1ccc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1O	85409486	JLBPVNKYORXROU-MRXNPFEDSA-N	376.372	2.823	30	40	GFEB	
N#Cc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1	4945452	DWZFANGNAPTYSP-UHFFFAOYSA-N	382.426	2.769	30	40	GFEB	
CC(=O)c1ccc(S(=O)(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1	32932901	DUXMVBUKRXYBCQ-UHFFFAOYSA-N	385.489	2.513	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1	102927548	POBBBEVSWCEZPC-UYTDBDHRSA-N	386.360	2.646	30	40	GFEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1	57986613	LGBUKDLRSYRJHT-INIZCTEOSA-N	399.472	2.606	30	40	GFEB	
CCN(CCC(=O)Nc1sccc1C#N)CC(=O)NCc1cccs1	23218080	XIHPNHMIHYVQCC-UHFFFAOYSA-N	376.507	2.648	30	40	GFEB	
C[C@H](/C(O)=N/S(=O)(=O)/C=C/c1ccccc1)S(=O)(=O)c1ccc(F)cc1	54426975	MZBQTWWJFAYMKJ-XZHRJIJLSA-N	397.449	2.945	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101309972	SWZAKTYHERPVHS-YPWSZFOLSA-N	380.535	2.951	30	40	GFEB	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C=C(C)C(=O)[C@H]12	102939194	WCXLDIKGIMLPAB-XMUKKISLSA-N	386.058	2.978	30	40	GFEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2ccccc2Br)nc1N	18240966	PHGRTNWGZOTVEN-UHFFFAOYSA-N	388.250	2.900	30	40	GFEB	
NC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1	409405306	TXKFTNVTRFBQHP-UHFFFAOYSA-N	398.422	2.810	30	40	GFEB	
CN(C)c1ccc(/C=N/Nc2nn3cnnc3c3ccccc23)cc1[N+](=O)[O-]	6830337	KDXQZHDFMNPDFN-VXLYETTFSA-N	376.380	2.698	30	40	GFEB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C#N)[C@@H]3C2=O)cc1	20443163	SEBZZTURASCCMF-IVAOSVALSA-N	383.407	2.928	30	40	GFEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	408805828	LTFUYYXYBKKDER-LFIBNONCSA-N	396.786	2.724	30	40	GFEB	
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	222656189	SRHFWBKSRICOKO-UHFFFAOYSA-N	387.461	2.510	30	40	GFEB	
O=C(CO)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	193679976	UIVZWVASFSMCIC-UHFFFAOYSA-N	390.120	2.964	30	40	GFEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	32776009	VJJFCZQRKSAFCY-OAHLLOKOSA-N	376.416	2.782	30	40	GFEB	
O=S(=O)(/N=C(\O)CCOCC(F)(F)F)c1ccc(F)c2ncccc12	64358420	YWDYHNALGBNSOT-UHFFFAOYSA-N	380.319	2.988	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C	5135078	ZLHPCZASWFIHQS-UHFFFAOYSA-N	388.445	2.718	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2cccc(OCC)c2OCC(=O)O)SC1=S	4739756	WLZULZXXSZUOQU-UKTHLTGXSA-N	379.459	2.936	30	40	GFEB	
C=CCn1c(=O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(O)c2ccccc21	100502058	SQOWMNFAFNRMAQ-UHFFFAOYSA-N	381.344	2.759	30	40	GFEB	
O=c1[nH]c2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)cc2[nH]1	4737347	CUKXOCQZRSHVDJ-OMCISZLKSA-N	377.154	2.983	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1ccco1	102752161	NRDIABWCMVPARF-SELCWUDQSA-N	379.416	2.744	30	40	GFEB	
CC/N=C1\S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C(=O)N1CC	59104471	UNMFYUWBSOAVBN-CMLHKUKGSA-N	392.477	2.949	30	40	GFEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1N1CCCC1=O	216432813	SIOMDWUIJYNBIJ-UHFFFAOYSA-N	385.445	2.689	30	40	GFEB	
CCn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc21	223033121	RXFYKUDUDUZLCE-UHFFFAOYSA-N	383.429	2.970	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccccc1	224369060	AREYXCTXJJIHCH-UHFFFAOYSA-N	388.489	2.834	30	40	GFEB	
COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1OCc1ccccc1C#N	5674986	QNKNZNGISRXRKZ-SXGWCWSVSA-N	379.441	2.833	30	40	GFEB	
Cc1ccc(C(=O)NN2C(=O)[C@H](CC(=O)O)S/C2=N\c2ccccc2)cc1	5794099	FYQPDDBJZHNJOK-DNTCVELPSA-N	383.429	2.746	30	40	GFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1	102868856	GEXLXPROXAIDAB-LFVOPCPISA-N	396.443	2.939	30	40	GFEB	
COC(=O)/C=C1\C(O)=N/C(=N\c2nc(C)cc(C)n2)N1c1ccc(OC)cc1	18096876	GFTGZMVZNRKTBZ-XNTDXEJSSA-N	381.392	2.623	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	5322413	VVKZEIBRHRSOAE-BCHHYXHLSA-N	386.926	2.593	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	5375002	LBCVGWANJQIAMH-FFCCVRBZSA-N	396.534	2.733	30	40	GFEB	
N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2C(=O)O)c1=O	14141230	CLXIUZJIDYPPLC-UHFFFAOYSA-N	394.770	2.997	30	40	GFEB	
COc1cc(Cl)ccc1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2	65643157	OMZQVKPJUJVATB-UHFFFAOYSA-N	383.809	2.813	30	40	GFEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccccc2OCC(N)=O)C1=O	409170121	TTYSYPXRBUCHHL-RQZCQDPDSA-N	393.424	2.659	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1C	36638673	CZPNQCGYNXJDSA-GLXRICFXSA-N	380.535	2.951	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222757530	LXDYQKJKCYRLRL-UHFFFAOYSA-N	399.472	2.510	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1Cn1cnc2sc(CC)cc2c1=O	31757232	NWYYBZCEEDUXBD-UHFFFAOYSA-N	388.474	2.761	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1C1CC1	6453244	KYWGDNCVSNOENG-UHFFFAOYSA-N	378.479	2.920	30	40	GFEB	
Cc1sc2nc(CS[C@H](C)C(=O)N(CC#N)C3CC3)[nH]c(=O)c2c1C	58157604	RTYUFBCMXOZPMU-LLVKDONJSA-N	376.507	2.738	30	40	GFEB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\c2ccccn2)NC1=O	12786607	NGKSCYGTVQFDIR-ZDUSSCGKSA-N	390.852	2.992	30	40	GFEB	
CCOC(=O)CC/C(C)=N\N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccccc1	5091642	GDMUZFFAUVTNPU-CAEPROQDSA-N	391.449	2.685	30	40	GFEB	
C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	5289598	BBAPCFQHBPDLHP-YVEFUNNKSA-N	395.440	2.932	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	36638737	DBVSDCNWSSHTSM-WGBZYIIJSA-N	384.498	2.782	30	40	GFEB	
CCCCn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	4597033	YJAMEUJBKUUQDS-JJFYIABZSA-N	388.859	2.713	30	40	GFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	102799409	JWGWBWDQZRVXRN-WOOAAIBNSA-N	397.427	2.859	30	40	GFEB	
C[C@@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ccccc1C#N	23064124	HVJBVPYBFRVOLZ-OAHLLOKOSA-N	391.427	2.865	30	40	GFEB	
CCN/C(S)=N/N=C\c1cc(Br)c(O)c(Br)c1O	55416893	VZEJIWBPZQGRAT-CPSFFCFKSA-N	397.092	2.852	30	40	GFEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OC(F)F)cc2OC(F)F)C1=O	3305662	NONWUSLKXWBJBK-SOOQXPQCSA-N	377.294	2.944	30	40	GFEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	5322442	BESUHZGBEDNJHJ-PLDZJGDPSA-N	392.527	2.592	30	40	GFEB	
COc1ccc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc1OC	14161410	TVFRUHBGZKTLSS-SFHVURJKSA-N	383.423	2.866	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(N)[nH]2)n(Cc2ccc(F)cc2)c1C	8538385	ZLTDUAXXDCEAHD-UHFFFAOYSA-N	399.455	2.595	30	40	GFEB	
O=C(O)c1cccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	409404505	DLTAOKLFENZPFD-DSIZOQBWSA-N	376.368	2.786	30	40	GFEB	
CC(C)Cn1c(S[C@@H](C)C(=O)/N=C2/NCCS2)nnc1-c1ccncc1	32579411	NDIZUSMCEIFPGF-LBPRGKRZSA-N	390.538	2.696	30	40	GFEB	
C=CC[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@@]12O3	169620137	FSANEYMMOLSSOZ-FQRJBHLQSA-N	390.233	2.765	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2F)cc1	11914607	LBQJZLQLJKZMQI-LJQANCHMSA-N	397.402	2.961	30	40	GFEB	
CCOc1ccc(-n2ncc(C(=O)OCc3cc(C#N)ccc3F)c2C)nn1	23572837	MUGGOHHFUDHSCS-UHFFFAOYSA-N	381.367	2.737	30	40	GFEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1	4523209	CLJIAAIRDOIQQN-MBTVCVBTSA-N	382.445	2.651	30	40	GFEB	
Cc1cnc2c(S(=O)(=O)Nc3c(C#N)cnn3C3CCOCC3)cccc2c1	576057990	LCEGOGAVKGHNRJ-UHFFFAOYSA-N	397.460	2.764	30	40	GFEB	
C=CCNC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1	12136036	VVLOMQNXSWEVPF-UHFFFAOYSA-N	385.537	2.707	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)c1	5409134	QESJJQVOHZNTAP-LFVOPCPISA-N	398.459	2.970	30	40	GFEB	
COc1ccc(/C=N\c2ccccc2Oc2cc(=O)n(C)c(=O)n2C)cc1OC	17723853	PJCZDEFJJZZCSZ-XKZIYDEJSA-N	395.415	2.644	30	40	GFEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl	408560652	DTZUETFTBOSDAG-UHFFFAOYSA-N	398.843	2.961	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1	32508291	RHTSVQLCDMEBSJ-BQVQUELRSA-N	380.535	2.951	30	40	GFEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccccc1	226053943	VUZIUMPCLKCKFA-UHFFFAOYSA-N	383.473	2.891	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	17042758	IMCDAPJHEONLPF-GPASRXLFSA-N	386.498	2.531	30	40	GFEB	
C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1sccc1C#N	21621829	TWWCMIOEUZGILE-LBPRGKRZSA-N	391.493	2.775	30	40	GFEB	
Cc1ccccc1N1C(=O)C[C@H](SC(=N)N/N=C/c2ccccc2O)C1=O	4713395	CFWFFHZXALIVFZ-XYHOIZSOSA-N	382.445	2.624	30	40	GFEB	
C=CCN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(OC)cc1	8345715	PFMWZKXJAGCGQZ-UHFFFAOYSA-N	378.425	2.650	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccccc1	101306384	VZXMYVNJCIGTER-ZNWLFMFGSA-N	386.498	2.597	30	40	GFEB	
COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccccc2C#N)cc1	3501707	LOFZEJWGFIJLGH-GFCCVEGCSA-N	380.433	2.662	30	40	GFEB	
COc1cccc(C(=O)O/N=C(/N)c2cnn3c(C(F)(F)F)cc(C)nc23)c1	13644952	UQEHMNJEWJXKMF-UHFFFAOYSA-N	393.325	2.542	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)cn23)n(C)c1=O	4250683	LFVQJRPCFBERNT-UHFFFAOYSA-N	383.839	2.595	30	40	GFEB	
C/C(=N\NC(=S)NC1CCCCC1)c1ccc(OCC(=O)N(C)C)cc1	5960059	UCHAPLKFSGZLJB-KGENOOAVSA-N	376.526	2.674	30	40	GFEB	
C#CCNC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1	8212739	SPJIYOHKBFUEBU-UHFFFAOYSA-N	377.322	2.750	30	40	GFEB	
CCCCOC(=O)c1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1	22031951	LRFJYWJBDCEUIY-UHFFFAOYSA-N	385.449	2.618	30	40	GFEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1	242701894	WPVLFFJGTOQBBB-QWFCFKBJSA-N	385.441	2.708	30	40	GFEB	
O=C(NC1=C(NC[C@@H]2CCCO2)C(=O)c2ccccc2C1=O)c1cccs1	5072281	PRFAGOADNHKIMC-LBPRGKRZSA-N	382.441	2.537	30	40	GFEB	
C=CCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1	3043668	PJKFXSUFACJDDJ-UHFFFAOYSA-N	395.440	2.752	30	40	GFEB	
C=CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(N)(=O)=O)ccc21	100874696	HFLCRHZWAQXOMA-ZPHPHTNESA-N	379.507	2.544	30	40	GFEB	
COc1ccccc1N(CCC#N)C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O	10423020	NODGKNOIUKEWIO-UHFFFAOYSA-N	396.378	2.598	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)N=c3cc([C@H]4CCCO4)[nH][nH]3)CC2)c(F)c1	575350067	KEDQPTOJIQXQQA-GOSISDBHSA-N	383.427	2.549	30	40	GFEB	
COc1ccc2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)[nH]c2c1	90730911	IVOVZSHONKDYMR-UHFFFAOYSA-N	378.384	2.717	30	40	GFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C1=O	868758	OPVLDCUOBCPPGS-UVTDQMKNSA-N	381.344	2.811	30	40	GFEB	
CCNC(=S)N/N=C/c1cc(Br)cc(Br)c1O	6154285	PZLNDRPABDGZQI-LHHJGKSTSA-N	381.093	2.735	30	40	GFEB	
C=CCOc1ccc(CN(C)CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	40025005	WDUWAFQCCUYELC-UHFFFAOYSA-N	380.448	2.882	30	40	GFEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101222544	PIQTZBRVMRXRRX-SFZWNRONSA-N	379.290	2.615	30	40	GFEB	
CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CCO)Cc1ccccc1	3300027	PLJNHALFSRKYSM-QGZVFWFLSA-N	390.443	2.799	30	40	GFEB	
C[C@@H](O/N=C(\N)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1	21702316	JSZGTASASBASRT-OAHLLOKOSA-N	386.883	2.714	30	40	GFEB	
Cc1ccc(OC/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	42338670	SLKXVRNNDBOGIX-UHFFFAOYSA-N	377.418	2.881	30	40	GFEB	
O=C1C=CC(O)(c2cc3ccc(F)cc3n2S(=O)(=O)c2ccccc2)C=C1	34034721	NUKLBNRXGJLHIA-UHFFFAOYSA-N	383.400	2.900	30	40	GFEB	in-vitro
Cc1nn(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)c(=O)c(C#N)c1C	12804965	GGWDPZOAIYXGJL-LJQANCHMSA-N	375.428	2.839	30	40	GFEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H](NC(C)=O)C(C)C)c2)c1	12934642	LEMAGPMSCQFHKO-NRFANRHFSA-N	392.455	2.972	30	40	GFEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(C)cc3C=C[C@H]21	13692912	RHWMBKBNIDDQJU-NCXUSEDFSA-N	378.472	2.981	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccncc1	9189654	ZECCGSFXNSDWMN-UHFFFAOYSA-N	395.444	2.955	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(OCC)c2)C(=O)NC1=S	408901606	GTZGXIIMYPMJTP-YRNVUSSQSA-N	380.853	2.560	30	40	GFEB	
O=S(=O)(/N=C(\O)COCc1ccccc1Cl)c1ccc2c(c1)OCCO2	48470440	RLTAKQPTAVBPGU-UHFFFAOYSA-N	397.836	2.973	30	40	GFEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)o2)c2cc(Br)ccc21	4545114	KMEYXLVKXFOWFL-GOSISDBHSA-N	388.217	2.791	30	40	GFEB	
C[C@H](OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NC1(C#N)CCCCC1	4219453	VDFQZWVWETXBQR-ZDUSSCGKSA-N	391.449	2.961	30	40	GFEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408741147	ODMVUIIMBWLPIR-XKYMITNMSA-N	382.336	2.940	30	40	GFEB	
C=CCNC(=O)c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1	32952096	DJQZQOBMOPNMHS-UHFFFAOYSA-N	377.429	2.964	30	40	GFEB	
COc1ccc(-c2cc(C#N)c(/C(N)=N/c3ccncc3)c(O)n2)cc1OC	35325243	SMKFIDNYDWVSTK-UHFFFAOYSA-N	375.388	2.775	30	40	GFEB	
CNC(=S)N/N=C/c1ccc(OCCOCCOc2ccc(C)cc2)cc1	41077975	KBJBVHSUOFYAQY-PXLXIMEGSA-N	387.505	2.897	30	40	GFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1/C=C/c1ccccc1	251181692	RBCGTHYSNGMGIV-RTKFNEBASA-N	398.455	2.731	30	40	GFEB	
Cc1noc(CN2CCCC[C@H](Nc3nc(C(F)(F)F)ccc3C#N)C2=O)n1	585088454	ZXXGUARABWJCMG-LBPRGKRZSA-N	394.357	2.657	30	40	GFEB	
CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@H](c2ccc(Br)cc2)C1	70694779	JFEFROBOSBHQFM-PBHICJAKSA-N	394.313	2.831	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	5270181	MPKJKGXWOPNOSQ-HYLQGWQCSA-N	398.525	2.511	30	40	GFEB	
COC(=O)C[N+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(O)cc1	2155332	KBIDLBJTJNLXFN-HWYAHNCWSA-O	386.468	2.869	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccc(F)cc1	4890412	BLCNWCWVDQIRAN-OAHLLOKOSA-N	376.457	2.961	30	40	GFEB	
COc1ccccc1[C@H](CNS(=O)(=O)c1cccc(C#N)c1)N1CCCC1	47032325	SFMPJEWMJCJBNA-IBGZPJMESA-N	385.489	2.682	30	40	GFEB	
O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1cccc([N+](=O)[O-])c1	2194486	NMDQFGFVDALLJE-UHFFFAOYSA-N	396.384	2.992	30	40	GFEB	
Cc1cc(C(F)(F)F)n2ncc(/C(N)=N/OC(=O)c3ccc(F)cc3)c2n1	13644251	GFFVMKAPZFZZPC-UHFFFAOYSA-N	381.289	2.673	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	6658516	JHZNOVWNYULFDN-OFXSGMSSSA-N	386.926	2.906	30	40	GFEB	
Cc1cc(C)n2nc(CCCNC(=O)c3cc(-c4ccco4)[nH]n3)c(C#N)c2n1	40088574	GPCBIEOGCUBZHR-UHFFFAOYSA-N	389.419	2.564	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101314001	QZDKFNDYVNWCQD-WBWGMUNBSA-N	390.889	2.737	30	40	GFEB	
O=C(Nc1cccc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)c1)[C@@H]1CCCO1	48288715	MQGICCABCXGWTP-HNNXBMFYSA-N	378.392	2.621	30	40	GFEB	
CSc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)NCCC(C)C)S2)cc1	6357866	TUJIZZBRTIWLBJ-BBJIBYMTSA-N	392.550	2.882	30	40	GFEB	
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(C#N)cc([N+](=O)[O-])c1Cl	89522575	XXSKMNCYEKDPPV-UHFFFAOYSA-N	399.798	2.746	30	40	GFEB	
Cc1cc(N/N=C\c2ccccc2)nc(NS(=O)(=O)c2ccc(N)cc2)n1	34377783	CUEMRUIYAQIOSB-NDENLUEZSA-N	382.449	2.614	30	40	GFEB	
C=CCN1CC2(CCN(C(=O)CCS(C)(=O)=O)CC2)c2cc(Cl)ccc21	1565551800	VPDPRHNOEFEMAY-UHFFFAOYSA-N	396.940	2.641	30	40	GFEB	
N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1C[C@@H]1CCCO1	101113760	NFSQMQFMPMHPSB-OEBSBLQASA-N	389.415	2.513	30	40	GFEB	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cccc(C(F)(F)F)c1	11904235	NEVPLHFTPRULOT-UHFFFAOYSA-N	386.333	2.659	30	40	GFEB	
C#Cc1ccc(-c2ccc(OC[C@H](O)CN3C(=O)C(C)(C)N=C3O)cc2)cc1	2197799	UWGKXHYHLSWQNQ-GOSISDBHSA-N	378.428	2.609	30	40	GFEB	
CCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)NC1CC(C)(C)NC(C)(C)C1	4705285	WASYTRBHSGEXCX-UHFFFAOYSA-N	391.589	2.655	30	40	GFEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224755102	AIBYQWXUCWTCCI-UHFFFAOYSA-N	393.377	2.893	30	40	GFEB	
CCOc1c(Br)cc(Br)cc1/C=N/NC(N)=S	96942768	JRYPVYRXUMRJIA-LHHJGKSTSA-N	381.093	2.777	30	40	GFEB	
C=CCn1c2cc(C)sc2c2cnn(CC(=O)NCc3ccco3)c(=O)c21	12113502	QLHGZPTZTMYJJU-UHFFFAOYSA-N	382.445	2.817	30	40	GFEB	
C[C@@](C#N)(NN[C@@](C)(C#N)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	19170662	VPAZEMVBFAECGK-ROUUACIJSA-N	380.364	2.775	30	40	GFEB	
CC(=O)N1C(=O)/C(=C2\S/C(=N\c3ccc(O)cc3)NC2=O)c2ccccc21	5376013	IHKZUSHRSSEKDS-NXVVXOECSA-N	379.397	2.547	30	40	GFEB	
C#CCOc1cccc(CN2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)c1	19573552	GNVUHOLCROBOKE-GOSISDBHSA-N	384.501	2.877	30	40	GFEB	
COc1cc(C#N)ccc1OCC(=O)N(C)CC(=O)Nc1c(C)cccc1C	7017189	MYCRHUROKHTMHX-UHFFFAOYSA-N	381.432	2.660	30	40	GFEB	
COc1cc(C#N)cc(Cl)c1OCc1nnc2n(C)c(=O)c3ccccc3n12	12595630	QYDXHXPQPSKOMB-UHFFFAOYSA-N	395.806	2.694	30	40	GFEB	
CCCn1c(-c2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	12546610	TZWWBPRPBZHKJP-UHFFFAOYSA-N	385.427	2.883	30	40	GFEB	
CC(=O)N[C@H](C/C(O)=N/S(=O)(=O)c1cccc(C#N)c1)c1cccs1	48601084	XQNOZZJZRQMFNB-CQSZACIVSA-N	377.447	2.532	30	40	GFEB	
O=C1/C(=N/NC(=S)NC[C@H]2CCCO2)c2ccccc2N1Cc1ccccc1	6597979	MZMHDRRRMITFGS-IHIJCHFRSA-N	394.500	2.581	30	40	GFEB	
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Cc1ccc(C)c(OC)c1	95469796	DGJRHLGZVBEEOW-UHFFFAOYSA-N	377.418	2.678	30	40	GFEB	
CCn1ncc([C@H]2[C@H]3C(=O)CC(C)(C)C[C@@H]3O[C@@H](N)[C@H]2C#N)c1C(F)(F)F	408717918	OEODFQBFRFLSSI-SUFOYQETSA-N	384.402	2.834	30	40	GFEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)C3CCCCC3)CC2)cs1	225470781	DWMPWDOEWWXOIA-UHFFFAOYSA-N	375.538	2.598	30	40	GFEB	biogenic,in-vitro
CCNC(=S)N/N=C/c1ccc(OCC)c(I)c1	6438716	QGUCSWHRLBCHMC-OVCLIPMQSA-N	377.251	2.508	30	40	GFEB	
C=CCn1c(N2CCC(C(=O)NCCc3c[nH]cn3)CC2)nc2ccccc21	12116497	NUWXTHWQHLNODK-UHFFFAOYSA-N	378.480	2.521	30	40	GFEB	
N#Cc1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=N)c1/N=C\c1ccc2c(c1)OCO2	100938211	JACTWSWYNMCTEV-LMXLXAPNSA-N	393.790	2.649	30	40	GFEB	
COc1cc(/C=C2/CS(=O)(=O)c3c(F)cccc3C2=O)cc(OC)c1O	96925157	RHRVJODASFAXOJ-WDZFZDKYSA-N	378.377	2.602	30	40	GFEB	
COC(=O)c1ccc(OCC(=O)Nc2ccc(C#N)c(Cl)c2)c([N+](=O)[O-])c1	24937912	VANOQJZMHIAJMA-UHFFFAOYSA-N	389.751	2.924	30	40	GFEB	
C=CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3	2298090	KDJVSJKQCWOXCU-NSHDSACASA-N	380.491	2.918	30	40	GFEB	
CCn1c(SCC(=O)N[C@](C)(C#N)C2CC2)nnc1-c1ccccc1OC	3408506	ATBHOCCUGIQHIL-LJQANCHMSA-N	385.493	2.874	30	40	GFEB	
COc1ccc(/C=N/n2cnnc2)cc1Cn1nc(C)c(Br)c1C	4551495	WUTYIJBLBSFYSD-IFRROFPPSA-N	389.257	2.793	30	40	GFEB	
COc1ccc(CN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C2CC2)cc1	8984136	QLIMJTIULGWTLW-UHFFFAOYSA-N	379.460	2.996	30	40	GFEB	
N#CCOc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409354133	YUSPYYRTQJHPLW-UHFFFAOYSA-N	399.204	2.649	30	40	GFEB	
C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224837806	LYCJOVIVPCMTQV-UHFFFAOYSA-N	376.390	2.747	30	40	GFEB	
Cc1cccc(CN2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)n1	247864158	HOGZBZCVMJDSMI-IFMALSPDSA-N	393.491	2.519	30	40	GFEB	
Cc1cc(OCCCC(=O)N(CCC#N)CCN2CCOCC2)ccc1Cl	58226903	YKINIKXCFGIDEA-UHFFFAOYSA-N	393.915	2.882	30	40	GFEB	
N#Cc1c(N2CCc3ccccc32)nc(N)c2c(N)nc(SCC(=O)O)cc12	3394648	MLYLQHGGQKNKFA-UHFFFAOYSA-N	392.444	2.537	30	40	GFEB	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291644	AIVBVMGIVNNQDF-INIZCTEOSA-N	379.460	2.593	30	40	GFEB	
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O	14233000	IJPACMMCOGUKLZ-UHFFFAOYSA-N	395.440	2.753	30	40	GFEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nc2ccccc21	7738452	LKXRVJFAHXTQDG-GFCCVEGCSA-N	386.477	2.833	30	40	GFEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl	409362388	VEALORJRWHMDRK-UHFFFAOYSA-N	386.901	2.632	30	40	GFEB	
COc1ccc(OC)c(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	408528071	ARMPWQJIWHCGLK-AWEZNQCLSA-N	381.388	2.614	30	40	GFEB	
N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCO)nn12	1857576337	VZZBCNXVZFAIQX-UHFFFAOYSA-N	382.786	2.916	30	40	GFEB	
COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c1	22625750	NQHJDLKFWZTXHL-NDENLUEZSA-N	397.427	2.858	30	40	GFEB	biogenic
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCCOc1ccccc1F	32824700	KKBGOROXYADXIT-UHFFFAOYSA-N	395.438	2.875	30	40	GFEB	
O=C(NC/C(O)=N/c1nc(-c2cccc(Br)c2)n[nH]1)c1ccco1	12773733	OGQBKMZBLIJQCL-UHFFFAOYSA-N	390.197	2.845	30	40	GFEB	
O=C1/C(=C\c2cccnc2)N(Cc2cccnc2)S(=O)(=O)c2ccccc21	13682914	SHVVEVPPZBMRBN-WOJGMQOQSA-N	377.425	2.905	30	40	GFEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)c1	5445652	GTBNOISDTPIMEO-SFHVURJKSA-N	378.384	2.806	30	40	GFEB	
C=CCNC(=O)COc1ccc(N(CC)S(=O)(=O)c2ccc(C)cc2)cc1	13585246	JSZOMAQCMHXIDU-UHFFFAOYSA-N	388.489	2.891	30	40	GFEB	
C[N+](C)(CC(=O)c1ccc(Br)cc1)C[C@@H](O)COCc1ccco1	3136145	CEVYQZWMADOJNB-MRXNPFEDSA-N	397.289	2.879	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101303528	JHZNOVWNYULFDN-KRGDBVFUSA-N	386.926	2.906	30	40	GFEB	
CCOc1cc(/C=N/n2cnc3c([nH]c4cc(OC)ccc43)c2=O)ccc1O	2345806	RUCSJVHZAGMRTG-LSHDLFTRSA-N	378.388	2.873	30	40	GFEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	20234269	WQPIQRMLBWPFEB-IBGZPJMESA-N	396.443	2.984	30	40	GFEB	
Cc1ccc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)nc1C#N	509929811	WUFFFFVJEIPDMI-UHFFFAOYSA-N	377.408	2.763	30	40	GFEB	
CNc1oc(-c2cc(S(=O)(=O)N(C)Cc3ccccc3)c(C)o2)nc1C#N	40268253	XGXBTMTZAQOOPL-UHFFFAOYSA-N	386.433	2.977	30	40	GFEB	
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(Cl)c1O	226346241	KNXNPAMPTIIXOG-BITVWTIISA-N	386.835	2.831	30	40	GFEB	
CCOC(=O)c1sc2ncn(/N=C/c3ccc4c(c3)OCCO4)c(=O)c2c1C	1508131	YZJLBQSOICSYOM-ZVBGSRNCSA-N	399.428	2.597	30	40	GFEB	
C#C[C@@](C)(O)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)n2c(=O)c3ccccc3c(=O)n21	4006341	NZZNTRXWOXNNDD-CDNPAEQRSA-N	378.472	2.954	30	40	GFEB	
CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc2ccccc2c1	8304274	ZJUWCJMCOOKCSX-UHFFFAOYSA-N	379.441	2.971	30	40	GFEB	
COc1cc(C)ccc1OCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23436895	RWEGVQCGYOERLX-UHFFFAOYSA-N	379.460	2.599	30	40	GFEB	
COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc3c(c1)NC(=O)CO3)=C2	62001588	LNAJTLBCJVOXGY-UHFFFAOYSA-N	394.427	2.746	30	40	GFEB	biogenic
C#CCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)[C@H]1CCc2ccccc21	48354794	QCBYRDGGMHCDOG-IBGZPJMESA-N	383.455	2.704	30	40	GFEB	
Cc1ccc(NC(=O)CN2CC[N+](C)(CC(=O)Nc3ccc(C)cc3)CC2)cc1	12971082	WBLXGFZRJWJXCM-UHFFFAOYSA-O	395.527	2.643	30	40	GFEB	
C/C(=N\NC(=S)NNC(=S)Nc1ccccc1Cl)c1ccccn1	3925893	YYLKOELWSMRYHV-VXLYETTFSA-N	378.914	2.825	30	40	GFEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1	409220045	TTYKRDRLCSFIKM-GOWCMNBUSA-N	390.395	2.874	30	40	GFEB	
CCOC(=O)c1nnn(/N=C\c2ccc(C)cc2)c1OCC(=O)c1ccccc1	33337973	AJMQAVXILDPISE-XKZIYDEJSA-N	392.415	2.907	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639177	PTSCXJPCJBSKHS-PTTFWAKNSA-N	390.889	2.737	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309139	IZZGWLPLLXGXDT-WMEZAZGNSA-N	396.534	2.733	30	40	GFEB	
Cc1cccc([C@@H]2CCCN2CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)c1	55910062	CZURBUYZJWWVNO-FQEVSTJZSA-N	393.491	2.649	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1	100230412	WENBHONYSBZUPR-PHXIVINHSA-N	387.233	2.542	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)NC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1	42308543	BMPOUXKRFIOJMS-UHFFFAOYSA-N	388.832	2.634	30	40	GFEB	
CCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCC#N)C2=O)cc1	408993714	XEIGQDLUFWKBGW-LGMDPLHJSA-N	375.384	2.818	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O	409122761	BGYWKQCGNVWVJR-SFQUDFHCSA-N	379.416	2.959	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1	251928784	RAEIRWHVWNWYOK-UZVOUIBBSA-N	380.535	2.951	30	40	GFEB	
N#CCCN(CCC#N)C(=O)COC(=O)c1ccc(OCc2cscn2)cc1	22988606	RQWXJLQXSZCHKL-UHFFFAOYSA-N	398.444	2.535	30	40	GFEB	
C=CCOc1ccc(C2=NO[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1OC	101306600	RLVJYGUWIIGPPJ-IEBWSBKVSA-N	378.384	2.553	30	40	GFEB	
CC(C)Cn1cnc2c1c(=O)n(Cc1ccc(C#N)cc1F)c(=O)n2CC(C)C	12559960	CZLSLIZJTMQCLE-UHFFFAOYSA-N	397.454	2.731	30	40	GFEB	
CC1(C)Cc2c(sc(NC(=O)N3CCN(C(=O)C4CC4)CC3)c2C#N)CO1	13628990	OBPJIFURFBXSFW-UHFFFAOYSA-N	388.493	2.557	30	40	GFEB	
COc1cccc(NC(=O)NCC#CCOc2ccc3c(c2)OCO3)c1OC	90730945	GJKGBFCVWHFIPW-UHFFFAOYSA-N	384.388	2.636	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	5225764	SWKVXATYIDRWNL-JYVUULFMSA-N	379.290	2.615	30	40	GFEB	
CCC(CC)c1nnc(NC(=O)Cc2c(C)nc3c(C#N)cnn3c2O)s1	40140605	YFGVIRPOJADDEQ-UHFFFAOYSA-N	385.453	2.551	30	40	GFEB	
N#Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)N4CCCN4[C@H]3C2=O)cc1	102684439	AIEHYSGHJADWJU-IPMKNSEASA-N	392.846	2.747	30	40	GFEB	
O=C(Nc1cccc(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)c1)[C@H]1CCCO1	48288717	MQGICCABCXGWTP-OAHLLOKOSA-N	378.392	2.621	30	40	GFEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1	13688797	RBJQAOLZBCTZTG-DSGGYQJVSA-N	383.429	2.975	30	40	GFEB	
CCOC(=O)CC/C(C)=N\N=C1\S[C@@H](CC(=O)O)C(=O)N1c1ccccc1	5091640	GDMUZFFAUVTNPU-ZWKWWKBSSA-N	391.449	2.685	30	40	GFEB	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)C1=O	409046716	LPGXTWWWZQIUBO-GZTJUZNOSA-N	379.441	2.863	30	40	GFEB	
N#CCc1ccc(NC(=O)COC(=O)c2ccccc2N2CCCC2=O)cc1	8003960	QQEFSJSXDADSIP-UHFFFAOYSA-N	377.400	2.675	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](C(C)C)N1CCC(C)CC1	40089280	NOEPJAGZAIBSLX-FQEVSTJZSA-N	386.540	2.669	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2cccnc2)cc1	19973520	VYAZCERYXSNPCR-SFHVURJKSA-N	396.399	2.533	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N=C2N=NN[C@@H]21	2503890	WXVKFKNNYIHGFT-IAGOWNOFSA-N	378.363	2.970	30	40	GFEB	
COc1ccc(Cl)cc1C(=O)NCC1CCN(c2nccnc2C#N)CC1	206602767	HIQSIVIVZYFOGL-UHFFFAOYSA-N	385.855	2.657	30	40	GFEB	
C#CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cccc(OC)c21	100910423	QYXVVUUWUANWAN-JHBCHSCWSA-N	380.425	2.612	30	40	GFEB	
COC1=C(/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)COC1=O	17157912	LYDZKDONHQRKAF-SILNSSARSA-N	398.331	2.777	30	40	GFEB	
COc1ccc(CNC(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)cc1OC	90607648	DEFJSGUKEALUIA-UHFFFAOYSA-N	396.447	2.723	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	100937459	VVKZEIBRHRSOAE-GGNAOWBESA-N	386.926	2.593	30	40	GFEB	
C=CCN1CC[C@]2(CN(Cc3ccc4c(c3)OCO4)C[C@H]2c2nccs2)C1=O	306137275	QRNLAZVSQIAAGS-HRAATJIYSA-N	397.500	2.876	30	40	GFEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccccc1	7278483	LKGSNNPDZKLNOC-QFIPXVFZSA-N	375.428	2.599	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102862856	OQJVVILUKCEQHX-GROYHEBESA-N	382.372	2.663	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1	102925183	NFGPCDXORQOUFK-LFVOPCPISA-N	396.443	2.857	30	40	GFEB	
N#CCc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1	20454289	BOLMZKWLQSKPDG-UHFFFAOYSA-N	383.473	2.931	30	40	GFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21	101317067	WENNASPSOBCTJD-KZLHXAFESA-N	392.546	2.823	30	40	GFEB	
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF	118927337	HMQHDCRSYKWXAA-YNZBODFESA-N	382.447	2.851	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C#N)cc1	3608302	BVDIPQWDLMDJQA-UHFFFAOYSA-N	387.461	2.606	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(N)=O)c3ccccc3)nnc12	8720333	UFMIINJPTHRMDO-MRXNPFEDSA-N	391.456	2.549	30	40	GFEB	
C=CCN1CC2=C(C1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)NC(=O)N2	7777850	UFQUGAILXPCCPA-HXUWFJFHSA-N	375.428	2.902	30	40	GFEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1O	7777462	WCLKOWUQSFEZBQ-BJMVGYQFSA-N	391.445	2.556	30	40	GFEB	
N#Cc1ccccc1COc1ccc([C@@H]2CC(=O)N=C3NC=NN32)cc1Cl	38310830	YNTXYHDNSIYDRA-INIZCTEOSA-N	379.807	2.967	30	40	GFEB	
O=C(O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	36174020	WCUXJPPSZJCSIV-FMQZQXMHSA-N	395.169	2.662	30	40	GFEB	
C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Cn1cnc(C#N)n1	585113703	QOLUHFONUNVUEQ-KRWDZBQOSA-N	393.369	2.672	30	40	GFEB	
N#Cc1ccc(NC(=O)CCN2CCC(C(=O)Nc3ccccn3)CC2)cc1	40149519	YJEZHMRYVKAEKP-UHFFFAOYSA-N	377.448	2.633	30	40	GFEB	
Oc1ccccc1/C=N\N=c1\[nH][nH]/c(=N/N=C\c2ccccc2O)c2ccccc12	4946361	QBDZZKQVPWJEMT-GACBQCINSA-N	398.426	2.777	30	40	GFEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccc(F)cc1	4957311	WKDBYVWUTUMUJL-BWORXHKJSA-N	387.436	2.778	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1	103935892	WMRDLIYEAJPVJO-WOOAAIBNSA-N	397.427	2.777	30	40	GFEB	
CCOC(=O)c1cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)ccc1Cl	409411927	NRITTWANRJOODP-UHFFFAOYSA-N	387.823	2.806	30	40	GFEB	
O=C(Cc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13059782	GWFMMRUFXGDECV-UHFFFAOYSA-N	391.880	2.992	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC)c(Br)c2)C(=O)NC1=S	408902023	DRVVXOVQZOOPJW-DHZHZOJOSA-N	395.278	2.661	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc(F)c1	6187664	YRBNTJSNNFUXPA-SELCWUDQSA-N	383.423	2.594	30	40	GFEB	
C/C=C/Cn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	4730517	QBBJLXFCMFSSPU-CMSLZLKTSA-N	378.436	2.501	30	40	GFEB	
C=CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	15508714	JBCHOJYTXLERIT-UHFFFAOYSA-N	388.445	2.565	30	40	GFEB	
O=C1N/C(=N\N=C/c2ccc([N+](=O)[O-])cc2)S[C@H]1Cc1ccccc1[N+](=O)[O-]	16771348	KJKDCEGSGMEFMH-PACYTGELSA-N	399.388	2.667	30	40	GFEB	
N#CCOc1ccccc1/C=C1/C(=O)NN(c2ccc(Br)cc2)C1=O	5945755	QSIBSSNXNJETDZ-PTNGSMBKSA-N	398.216	2.813	30	40	GFEB	
O=C(C[C@@H]1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	12438389	FQFCMDUHICBNIX-AWEZNQCLSA-N	389.437	2.831	30	40	GFEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1	102690443	MAZVPMCHVDAIRN-JYJNAYRXSA-N	382.464	2.909	30	40	GFEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1ccccc1N1CCOCC1	12553796	POAPOSPHZRFHHB-QGZVFWFLSA-N	378.476	2.854	30	40	GFEB	
C=CCOc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC	59192421	PRKFGWXAAHNXDX-ZROIWOOFSA-N	379.459	2.936	30	40	GFEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C[C@@H](O)COc1ccc(CC#N)cc1)C2=O	13112585	QBYJVWUXKOZUGO-ZDPZECHZSA-N	399.491	2.629	30	40	GFEB	
C=CCN(Cc1cc(=O)n2ccc(C)cc2n1)S(=O)(=O)c1ccccc1F	9723208	FSNASZSTUAGHBL-UHFFFAOYSA-N	387.436	2.519	30	40	GFEB	
COCCNC(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21	409137893	YMVDUKWNGCVMNU-UHFFFAOYSA-N	388.423	2.867	30	40	GFEB	
CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCCC3)nc(N3CCCC3)c2CO1	71280660	QWTMAKLZWNFSNH-UHFFFAOYSA-N	398.507	2.796	30	40	GFEB	
C=C(C)Cc1c(C)nn(CCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1C	217598271	ZLWCPHUYBMBKQZ-RBUKOAKNSA-N	394.519	2.816	30	40	GFEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3nccs3)N(C)C2=O)cc1	17887444	ZHUOVOWECUVUNG-QCJHYCHESA-N	376.463	2.742	30	40	GFEB	
C#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21	4933207	LOFYCZDNTNKDER-LDADJPATSA-N	393.468	2.933	30	40	GFEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2358266	AXEGNVDJTXOHOD-KRWDZBQOSA-N	387.443	2.737	30	40	GFEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccccc2C#N)C1=O	7778414	IGFGBUJSUWOQCP-ZSEKCTLFSA-N	394.406	2.882	30	40	GFEB	
C[C@@]1(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CC1(Cl)Cl	68976463	LJRAJASAFWRASC-AWEZNQCLSA-N	390.292	2.680	30	40	GFEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccccc1)C1=C(C[C@H](C)CC1=O)N2	14165126	HAUOYKKGARMQCZ-APPDUMDISA-N	384.461	2.811	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1	102883892	AUCCQBXUTLAVPA-WOOAAIBNSA-N	396.443	2.937	30	40	GFEB	
CC[C@]1(C)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O	3579484	OBEMDQHYLAIXNX-DUYDGHCJSA-N	388.431	2.989	30	40	GFEB	
O=C(C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc2ccccc2c1	8520900	IXFWDJYSBHUGGH-SJORKVTESA-N	383.473	2.935	30	40	GFEB	
C#CCOc1ccccc1CN(C)C(=O)NCc1nncn1-c1ccccc1	72270112	HQZMPDYEYPVZTM-UHFFFAOYSA-N	375.432	2.621	30	40	GFEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1Cl	224894687	RJLYOSGQRQMGEU-UHFFFAOYSA-N	391.880	2.806	30	40	GFEB	
NC(=O)c1ccccc1OCC#CCNC(=O)C1(c2cccs2)CCCC1	90743865	RQHMJXCQCROFAQ-UHFFFAOYSA-N	382.485	2.857	30	40	GFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1O	1202846	CGYDXOJGPBVAGF-LFIBNONCSA-N	378.384	2.796	30	40	GFEB	
COc1ccc2c(=O)n(CC3CCN(c4cccc(C#N)n4)CC3)cnc2c1	1889179501	VJQUSOKHYVBZHZ-UHFFFAOYSA-N	375.432	2.588	30	40	GFEB	
Cc1ccc(C(=O)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	104194633	YQWBELLZJBBXEK-PYCFMQQDSA-N	399.472	2.629	30	40	GFEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccsc2C(=O)OC)cc1	24980352	VSIQSAZHQGZOJC-UHFFFAOYSA-N	381.475	2.920	30	40	GFEB	
C=CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3	2298089	KDJVSJKQCWOXCU-LLVKDONJSA-N	380.491	2.918	30	40	GFEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCCCN1CCC(C)CC1	12927900	UJIMSYONURGLGY-INIZCTEOSA-N	381.480	2.944	30	40	GFEB	
CN(CCC#N)C(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccco1	14085778	NEGRZQVFQQTPJE-UHFFFAOYSA-N	395.488	2.974	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c1	5799908	CIVOGRVVOIPTCO-WOOAAIBNSA-N	380.444	2.679	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccncc1	9145520	LIDVUEIEWJOCCW-UHFFFAOYSA-N	395.444	2.955	30	40	GFEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OCC#N	409405907	PITQBYYNNQFBJD-MGBSGCIJSA-N	399.834	2.782	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32505171	IEKZBOHBILMZTK-XUMKSBJFSA-N	379.290	2.615	30	40	GFEB	
Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2)c(=O)n(C)c1=O	102650255	JIYYKGZDYKUWIW-FXBPSFAMSA-N	381.457	2.801	30	40	GFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3cnc[nH]3)c(=O)oc2c1	8765512	KKAJCFQJAUJYPZ-UHFFFAOYSA-N	381.432	2.681	30	40	GFEB	biogenic
c1ccc(/N=C(\N2CCOCC2)N(CCN2CCOCC2)c2ccccc2)cc1	16958694	ZITQYWFRUCJWCD-WCWDXBQESA-N	394.519	2.845	30	40	GFEB	
COc1ccccc1C(=O)/C=C1\Nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2NC1=O	20156418	UPUPFLQQSLVEDP-WQLSENKSSA-N	384.304	2.642	30	40	GFEB	
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1	3210648	SEGFBLBDFGZEIY-UHFFFAOYSA-N	375.475	2.659	30	40	GFEB	
C=CCNC(=O)c1sccc1S(=O)(=O)N(C)c1ccc(OCC)cc1	48991111	WXOQWUBNXUYFJT-UHFFFAOYSA-N	380.491	2.888	30	40	GFEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(N(C)C)cc1	8079045	MOLBATZWIISPQM-BBVFFXRHSA-N	387.505	2.822	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc([N+](=O)[O-])ccc1O	83330308	QJAQLTSHECCYQZ-REZTVBANSA-N	389.165	2.838	30	40	GFEB	
C/C=C/Cn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	13633408	QBBJLXFCMFSSPU-ADRPKMQFSA-N	378.436	2.501	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(NS(C)(=O)=O)c1C	10314447	CKGHWDSAJCADJK-UHFFFAOYSA-N	387.461	2.535	30	40	GFEB	
O=C1C(=O)N(CCO)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1	102799746	WPTQZZUSFZGBAV-IBOXJLQUSA-N	375.783	2.893	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300841	ZREFLFANULKGAP-INGRWJPNSA-N	386.926	2.988	30	40	GFEB	
CN(CCC#N)C(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1	6907229	GGTRHOJWRNFQNW-UHFFFAOYSA-N	384.486	2.911	30	40	GFEB	
C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1-c1cccnc1	8471348	ZAWOWWMSEQWBGI-UHFFFAOYSA-N	395.488	2.943	30	40	GFEB	
Cc1nn(-c2ccccc2F)c(C)c1[C@@H]1COCCN1c1ccc(C#N)nn1	95999486	VCPSGUFZPBIQIP-SFHVURJKSA-N	378.411	2.868	30	40	GFEB	
N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4ccccc4)[nH]n3)CC2)c(F)c1	550195814	XWRAENAJDVVOCG-UHFFFAOYSA-N	389.434	2.974	30	40	GFEB	
O=S(=O)(NCC#CCN1CCc2ccccc2C1)c1ccc(Cl)s1	77197670	ANCJSOCJVHGPFM-UHFFFAOYSA-N	380.922	2.742	30	40	GFEB	
CCOc1cc(/C=N/N2CCOCC2)ccc1OCc1ccc(C(=O)OC)o1	5163979	MHMOFVSRWIEYQZ-FYJGNVAPSA-N	388.420	2.710	30	40	GFEB	
C#CCOc1ccccc1CN1C[C@@H]2C[C@@H](O)CN2C[C@H]1Cc1ccccc1	22917233	VCUYWCSRDSHDAW-XPWALMASSA-N	376.500	2.561	30	40	GFEB	
CS(=O)(=O)Nc1ccccc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1	32314128	ZPCWSDOCSKRPEW-UHFFFAOYSA-N	396.390	2.858	30	40	GFEB	
CCCN1C(=O)/C(=N\OCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21	2624429	UZZIKNCYBIGFLH-QOCHGBHMSA-N	381.388	2.531	30	40	GFEB	
COc1cc(/C=N/O)c(Br)cc1OCC(=O)NCc1ccccc1	1002032	DXJMGRIEZURNNE-KEBDBYFISA-N	393.237	2.961	30	40	GFEB	
N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	3222360	BEHXCXWBUDBEMR-UHFFFAOYSA-N	399.472	2.750	30	40	GFEB	
COc1cc(OC)cc(N2CC[C@H](N(C)C[C@H](O)c3ccc(C#N)cc3)C2)c1	107591171	COTHDHSNQQKCGM-AVRDEDQJSA-N	381.476	2.820	30	40	GFEB	
C=CCOc1ccccc1/C=c1\sc2nc(-c3ccccc3OC)nn2c1=O	2389122	DUSLXCKWXDLBCN-AQTBWJFISA-N	391.452	2.939	30	40	GFEB	
C[C@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(C#N)cc1	12904368	QCBBRVYYVHGBND-AWEZNQCLSA-N	385.464	2.713	30	40	GFEB	
O=C(CSc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13073443	KFIWOTPGNLERCG-UHFFFAOYSA-N	389.502	2.888	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2cccs2)cc1	6406668	MWRDQUWSAXMKHQ-QGZVFWFLSA-N	387.457	2.644	30	40	GFEB	
N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCCc2ccccc2[N+](=O)[O-])[nH]1	513117651	FCGUZURTTNAAPZ-UHFFFAOYSA-N	394.366	2.577	30	40	GFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C1=NN(c2ccccc2)C(=O)CC1	100946381	GUQABBMTCSVHFF-PDGQHHTCSA-N	389.411	2.654	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301667	NDOKOQZANZYUIA-IUTYPILCSA-N	380.535	2.638	30	40	GFEB	
COc1cc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	22608127	WXJVNQBFBWHLHM-MLCYQJTMSA-N	384.436	2.880	30	40	GFEB	
COc1cccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccccc3)S2)c1	1302239	ZYKRQNOLSUHCOT-DORSJAEJSA-N	382.445	2.646	30	40	GFEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	12538668	HVCXUSVATDJDJQ-IACUBPJLSA-N	383.473	2.777	30	40	GFEB	
COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCC(N)=O)c3C)C1=O)cn2C	9422074	ZEYZGCSNWITFKD-UFWORHAWSA-N	392.411	2.976	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Cl)cc2)cc1	6786533	IVOKMRWSEARREH-KRWDZBQOSA-N	387.819	2.919	30	40	GFEB	
COc1ccc(NC(=O)C2(C#N)CCCC2)cc1S(=O)(=O)N1CCCCC1	7334419	RXIFXSAPSMRLOF-UHFFFAOYSA-N	391.493	2.892	30	40	GFEB	
C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c1	408938667	QXSGVMJBCWEFBX-BOPFTXTBSA-N	393.355	2.826	30	40	GFEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC	408871414	ZAWPXQPQQYIEIV-KAMYIIQDSA-N	394.358	2.513	30	40	GFEB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	222660604	GXGSFYRZBSSUHZ-AWEZNQCLSA-N	387.461	2.653	30	40	GFEB	
Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C	16249061	LHYNDPSXYVCQPG-YBFXNURJSA-N	396.363	2.747	30	40	GFEB	
C#CCOc1cccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)c1	31819734	YALNEXZABUOGOQ-OAHLLOKOSA-N	375.388	2.812	30	40	GFEB	
COC(=O)C1=CC(=O)[C@@H](C(=O)Nc2ccc(OC)cc2)[C@@H](c2ccccc2)O1	1623992	UNRNOOANIVAJPP-RTBURBONSA-N	381.384	2.647	30	40	GFEB	
COC[C@@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1	7985441	XNSAGWJHMUYUQO-QMTHXVAHSA-N	399.900	2.608	30	40	GFEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br	100938510	OQHXIIAULCPYIJ-XXERPSFLSA-N	388.265	2.656	30	40	GFEB	
CN1CCc2c(C#N)c(SCC(=O)N3CCCCC3)nc(N3CCCC3)c2C1	13731179	FPQYYNWTJJMISJ-UHFFFAOYSA-N	399.564	2.646	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccccn1	6243547	DKMBLFZYOFIIQO-GROYHEBESA-N	385.489	2.907	30	40	GFEB	
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCN(C(C)=O)CC3)cc2)c1O	4608350	RCPKMOIUKNZEOG-FYJGNVAPSA-N	398.419	2.728	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c1	5800791	AHDIKARPYRLQDP-YDJIHCHBSA-N	394.471	2.987	30	40	GFEB	
COCCNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl	6901813	FGPBOGRTANLUMJ-DJKKODMXSA-N	386.308	2.932	30	40	GFEB	
COc1cccc2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)oc12	90730662	XVZJXFINKKECDG-UHFFFAOYSA-N	379.368	2.982	30	40	GFEB	
COC(=O)c1ccc(COc2ccc(/C=N/Nc3nc(C)cc(=O)[nH]3)cc2)cc1	17836744	FHIICLDBPVHFJG-WSDLNYQXSA-N	392.415	2.890	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	4295679	PIQTZBRVMRXRRX-VGNHOVESSA-N	379.290	2.615	30	40	GFEB	
C#CCn1/c(=N\C(=O)c2cc(C)nn2CC)sc2c(OC)ccc(OC)c21	101134701	AVKIPZNKODJWLW-FMQUCBEESA-N	384.461	2.619	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@H]1c1ccccc1F	20309249	PGVHCOAQTBNYGY-GOSISDBHSA-N	384.407	2.671	30	40	GFEB	
CCOC(=O)[C@H]1O[C@@H]1[C@@H]1c2cccc3cccc(c23)[C@@H]1[C@H]1O[C@H]1C(=O)OCC	4921379	LPICNXMAHIATHV-RKGSWTEASA-N	382.412	2.682	30	40	GFEB	
C=CCN1C(=O)/C(=N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c2ccccc21	33043984	HNXUHNFIJXXDPO-GSTIJIFKSA-N	378.344	2.679	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312861	ABPAQUABUKNVKF-SYWZAZHRSA-N	380.535	2.951	30	40	GFEB	
C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc(C#N)cc1	12564334	CPDOIADOENMXMY-HFWZIYBRSA-N	389.440	2.832	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N1CCN(C(=O)c2cccc(Cl)c2)CC1	25363905	BOOUHJCBLZQAEL-FOIQADDNSA-N	390.915	2.541	30	40	GFEB	
COc1ccc(OC)c(/C=N/n2cnc3c([nH]c4cc(OC)ccc43)c2=O)c1	2431142	LSMHCDZDIUZURA-LSHDLFTRSA-N	378.388	2.786	30	40	GFEB	
COc1cc(/C=N/NC(=S)Nc2cccnc2)cc(Br)c1O	12970604	BJWPDOUAQLXNBB-REZTVBANSA-N	381.255	2.879	30	40	GFEB	
CN(C)S(=O)(=O)c1cccc(N/C(S)=N\Cc2ccc3c(c2)OCO3)c1	13638092	GIEQUNZRTYXKPM-UHFFFAOYSA-N	393.490	2.564	30	40	GFEB	
CCCCOC(=O)c1n[nH]c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)n1	6273700	PHJCWXNPEFCFDN-UHFFFAOYSA-N	380.220	2.533	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)cc1	408612282	UVDCKRXJPHGBDI-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
C/C(=N\OCC(=O)N[C@@H]1CCCC[C@H]1O)c1ccc(Br)s1	585079483	AVRSRJDPKCCWIY-PFQFTOTCSA-N	375.288	2.671	30	40	GFEB	
COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H]1Cc1ccccc1	593527361	REKKQOYDMZDILA-KRWDZBQOSA-N	384.457	2.741	30	40	GFEB	
CN(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C#N)cc1	16084992	HTLXWXDXKOHTIK-UHFFFAOYSA-N	379.441	2.971	30	40	GFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(F)c(F)c1	12977061	XFMHYFTTXJQBDW-UHFFFAOYSA-N	379.388	2.688	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(=O)n(Cc2ccc(-c3ccccc3C#N)cc2)c1	25148346	XWMBFHPXAJYFRS-UHFFFAOYSA-N	393.468	2.686	30	40	GFEB	
Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccncc1	3578110	FQJWUCFLNGTYAP-UHFFFAOYSA-N	378.461	2.916	30	40	GFEB	
CCOC(=O)c1sc(NC(=O)CSc2nnc(CC)o2)c(C#N)c1C	7605280	GMKWOQGWLAFJJI-UHFFFAOYSA-N	380.451	2.781	30	40	GFEB	
CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC[C@H](C)C#N	72277549	HYOPOZRAYUJSGD-CQSZACIVSA-N	391.427	2.771	30	40	GFEB	
N#Cc1ccc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1	4738929	OSBJLIDXCZXMGL-UHFFFAOYSA-N	380.423	2.765	30	40	GFEB	
COC[C@H](C)NC(=S)N/N=C1/CCCOc2cc(Br)ccc21	84640421	XTYAJIQANHIHKA-ZPEMJIOOSA-N	386.315	2.825	30	40	GFEB	
COc1cc(/C=N\n2cnnc2)cc(I)c1OC(C)C	36476554	NEKNOVISUQOONV-FMQZQXMHSA-N	386.193	2.561	30	40	GFEB	
CC(C)(O)C#Cc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)s1	4687029	JPTMKLWAVSFLCA-QGZVFWFLSA-N	396.468	2.778	30	40	GFEB	
C=CCNC(=O)Cn1c(CO)cnc1SCc1ccc(C(F)(F)F)cc1	9827540	LROHLWNOSZGUOV-UHFFFAOYSA-N	385.411	2.989	30	40	GFEB	
CCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101110102	CJJGTAUGQSRUIH-QOMWVZHYSA-N	397.438	2.980	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315321	HTDSGLBLFRDTQN-YZSZHRGGSA-N	398.525	2.511	30	40	GFEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2sc(CC)cc2c1=O	3270080	JAJLOTVIJWRUES-GFCCVEGCSA-N	393.534	2.594	30	40	GFEB	
CCn1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1ccc(OC)cc1	12773181	VCBUEKXTIUTMDI-UHFFFAOYSA-N	398.492	2.722	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccncc1	5576782	DMBLADHGUYZCDF-SELCWUDQSA-N	383.423	2.594	30	40	GFEB	
N#Cc1ccc(-c2cc(N3CCN(C(=O)c4ccc5c(c4)CNC5)CC3)n[nH]2)cc1	595969649	GRZBATUJSMTALD-UHFFFAOYSA-N	398.470	2.514	30	40	GFEB	
CCCCOC1(NS(=O)(=O)c2ccc(OC)cc2)C(C)=CC(=O)C=C1C	16807610	YSJJWFCMDPAMOA-UHFFFAOYSA-N	379.478	2.962	30	40	GFEB	
COc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)C(Cl)(Cl)Cl)cc1	6176734	DFUWAYVEXJVHCW-DHZHZOJOSA-N	390.658	2.513	30	40	GFEB	
CCc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1	3646279	FYLIFXLBLXDTDP-INIZCTEOSA-N	385.423	2.801	30	40	GFEB	
C=CCN1C(=O)[C@@](O)(CC(=O)/C=C\c2ccc3c(c2)OCO3)c2ccccc21	4553723	WZRITFDTGSGGII-QZQRZDCMSA-N	377.396	2.808	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)NC2CCCCCC2)ccc1OCC#N	4524675	ZVXFUCQIKWNMBA-PKNBQFBNSA-N	386.448	2.993	30	40	GFEB	
O=[N+]([O-])c1ccc(/C=[N+](\[O-])[C@H]2CCCC[C@H]2/[N+]([O-])=C/c2ccc([N+](=O)[O-])o2)o1	16034468	OJDFVZQCZCZWQF-ANISEGJQSA-N	392.324	2.559	30	40	GFEB	
O=C1CCCC2=C1[C@H](c1cccnc1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607087	INZSQFYYDHSGEH-INIZCTEOSA-N	377.448	2.720	30	40	GFEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	409093665	AZBBXSIUUKCHAI-XNTDXEJSSA-N	377.418	2.859	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634132	MCJFTXGMZOUSGI-KRGDBVFUSA-N	386.926	2.988	30	40	GFEB	
Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccccn1	2656955	QTVGDIXSOJYDOP-UHFFFAOYSA-N	378.461	2.916	30	40	GFEB	
COc1cc(CN(C)S(=O)(=O)c2ccccc2C#N)ccc1OC(F)F	7218791	VUZFVWBIZFCXMI-UHFFFAOYSA-N	382.388	2.989	30	40	GFEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)cc1	102717069	UKDCVIWCFKMZDL-SELCWUDQSA-N	384.432	2.662	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1	2784314	NODDOESQCDDCAK-UHFFFAOYSA-N	378.300	2.848	30	40	GFEB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	8584797	NGBKFLTYGSREKK-VQTJNVASSA-N	382.460	2.864	30	40	GFEB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669589	UZWHSJLSPBPGJN-GRDNDAEWSA-N	387.885	2.703	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CC[C@@H](C(F)(F)F)C2(CCOCC2)C1	572616664	XAJSDQKDSBKQLM-OAHLLOKOSA-N	388.411	2.928	30	40	GFEB	
CC(C)NS(=O)(=O)c1ccc(/C=C/C(=O)Nc2sccc2C#N)cc1	31736432	WJTHJTOLTBQDGC-VMPITWQZSA-N	375.475	2.958	30	40	GFEB	
C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1	32836234	OHQPMEMMHQVXQG-QGZVFWFLSA-N	396.516	2.841	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccccn1	102723316	MQNUDWUXLPPCEV-SELCWUDQSA-N	383.448	2.747	30	40	GFEB	
Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	36848443	ZAWTZUHPRXRLKT-JOCHJYFZSA-N	386.411	2.998	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc([C@H]3C[C@H]3C)o2)cc1	69483890	ASKBOFCUWJBILF-KDOFPFPSSA-N	386.473	2.587	30	40	GFEB	
CC(C)(C)c1nn2cnnc2n(/N=C/C=C2\Nc3ccccc3C2(C)C)c1=O	5243102	WETQGTKPIQJLCH-QLRDGPKKSA-N	377.452	2.705	30	40	GFEB	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc(C#N)c1	7406268	KYYDBCAYGMEDGR-GOSISDBHSA-N	394.427	2.878	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)NC1=S	408965676	LJOLUOJDFQDTOK-WUXMJOGZSA-N	390.262	2.743	30	40	GFEB	
CCn1ncc([C@@H]2[C@H](C#N)[C@H](N)O[C@@H]3CC(C)(C)CC(=O)[C@@H]32)c1C(F)(F)F	408717919	OEODFQBFRFLSSI-WIBJFCRQSA-N	384.402	2.834	30	40	GFEB	
CN(Cc1ccccc1)C[C@H](O)CN1CCC(Oc2ccc(C#N)cc2)CC1	609147476	FDVJNFMWMUXYAM-NRFANRHFSA-N	379.504	2.894	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	13142623	SWKVXATYIDRWNL-LYQCPJKTSA-N	379.290	2.615	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@H](Oc3cccc4cccnc34)C2)cc1	244986213	JKUFJHPJSUUWIH-KRWDZBQOSA-N	379.441	2.948	30	40	GFEB	
COc1cccc(/C=N/Nc2nc(=O)[nH]nc2C)c1OCc1cccc(C)c1	4422766	XOAGILMVMVMKMR-SRZZPIQSSA-N	379.420	2.815	30	40	GFEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)[C@H]1COc2ccccc2O1	6662764	ZJAGBPCAKGWWER-MCZSENPKSA-N	379.412	2.744	30	40	GFEB	biogenic
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1	408811496	KHWVIKCMPSLRGT-XMHGGMMESA-N	390.395	2.764	30	40	GFEB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCc1ccc(C#N)cc1	409377295	HQHPJQLKPKTFPH-KRWDZBQOSA-N	389.415	2.712	30	40	GFEB	
C#CCOc1ccc(Cl)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	409128346	DPCAZQCBWCBDQW-INIZCTEOSA-N	387.819	2.816	30	40	GFEB	
COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408987779	XZGRLXYUYQMBKH-LJQANCHMSA-N	392.415	2.864	30	40	GFEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(N4CCOCC4)o3)C2=O)s1	33732201	CJLAGPPXMWAEJV-WYKYGYRESA-N	390.490	2.948	30	40	GFEB	
COc1ccc2c(c1)CN(C(=O)c1cccc(C#N)c1)CC[C@H]1COC(=O)N21	225491471	KMBJFAXVHFIUGH-KRWDZBQOSA-N	377.400	2.938	30	40	GFEB	biogenic,in-vitro
C=CCSc1nnc(NC(=O)c2cccc(NS(C)(=O)=O)c2C)s1	224385461	CQTBSLAFWNRFCA-UHFFFAOYSA-N	384.508	2.748	30	40	GFEB	
Cc1cccc(Cn2c(=O)c3nscc3n(Cc3ccccc3C#N)c2=O)c1	1565519992	AQKCFTUPURPXJS-UHFFFAOYSA-N	388.452	2.896	30	40	GFEB	
C=CCOc1cccc([C@@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c1	12506959	VWLDHIORUBQXEH-LJQANCHMSA-N	391.431	2.859	30	40	GFEB	
N#Cc1ccnc(N2CCN(C(=O)CCc3nc4ccccc4s3)CC2)c1	48332059	MWIQPWOKWSMBBV-UHFFFAOYSA-N	377.473	2.844	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cccc(O)c2)N2NN=NC2=N1	3634086	JMMXIDZSSPVRTI-KRWDZBQOSA-N	391.387	2.609	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)c2cccs2)CC1	65532801	ILHZIOQRVHFLSI-UHFFFAOYSA-N	394.456	2.910	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)cc2)n(C)c1=O	9160375	BSURSWDJZZYOEB-HNNXBMFYSA-N	379.464	2.569	30	40	GFEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	408742702	XWPWLFQRWIIMNO-LEBHLANCSA-N	382.401	2.670	30	40	GFEB	
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)OC	38206709	IXCDSPGGTBAIIE-UXJSVYLWSA-N	398.868	2.822	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1	218416055	GUSJIXJKNOBVPB-UHFFFAOYSA-N	389.477	2.503	30	40	GFEB	
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccc2ccccc2c1	5234604	FIMAHWGMKBZERJ-UHFFFAOYSA-N	381.409	2.841	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314501	ZEOBFFXQIMWBPS-HPJJITKJSA-N	379.290	2.615	30	40	GFEB	
CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1=O	3459170	WIOJBELUUQETMH-SMDDNHRTSA-N	388.493	2.650	30	40	GFEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(C(=O)C3CC3)CC2)c2ccccc21	8707636	BDXKZDUMEYHVQR-CMDGGOBGSA-N	376.460	2.649	30	40	GFEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccnc3ccccc23)c2ccccc21	18201105	MEOKHTVBFJQYEF-MRXNPFEDSA-N	394.390	2.776	30	40	GFEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2cccc(Br)c2)c1=O	5152372	NHBGQNMFHYSUQY-UHFFFAOYSA-N	393.200	2.633	30	40	GFEB	
O=[N+]([O-])c1cccc(CO/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1	408591687	JXSNNGDPUCVJBP-UNOMPAQXSA-N	386.364	2.890	30	40	GFEB	
CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)N(C)C1=S	409035580	QCDXSJQMOMYURQ-XFXZXTDPSA-N	380.267	2.771	30	40	GFEB	
CCN1CCN(c2ccc(N[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c2)CC1	56170273	UODKSPKTMRKXJN-GCJKJVERSA-N	385.556	2.992	30	40	GFEB	
N#Cc1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2	5875483	OGMJTPKZQHXSFQ-UHFFFAOYSA-N	385.416	2.820	30	40	GFEB	
N#Cc1cnc(N2CCN(c3ccc(NC(=O)C4CC4)nc3)CC2)c(Cl)c1	2298054289	MGGKCDRIKVAHJV-UHFFFAOYSA-N	382.855	2.677	30	40	GFEB	
C[C@@]12C(=O)N(/N=C/c3cccc(F)c3)CC(=O)N1CCc1c2[nH]c2ccccc12	4044891	QHEHPNHSRCPKLO-XUHCNCODSA-N	390.418	2.783	30	40	GFEB	biogenic
COc1ccc([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC	20637902	FVZDPMWRIBUKNP-BLLLJJGKSA-N	378.388	2.743	30	40	GFEB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cccc(C#N)c2)CC1	32882049	QJDSSHKOZLBYMB-IBGZPJMESA-N	397.862	2.884	30	40	GFEB	
Cc1c(C)n(CCO)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12	13625694	LPQOOXIBHZSQCQ-LSFURLLWSA-N	398.854	2.892	30	40	GFEB	
CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21	102967815	JEVKXMSVCSDQAB-ZNFSNMQZSA-N	385.501	2.860	30	40	GFEB	
C=CCN(C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc2c(s1)CCCC2	23650979	UTHGEYRAHHYLKA-KBPBESRZSA-N	387.505	2.716	30	40	GFEB	
CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)N(C)C1(C#N)CCCCC1	7017781	UGNPJEWYXARFGY-UHFFFAOYSA-N	376.888	2.895	30	40	GFEB	
C[C@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(C#N)cc1	7622056	HMSARWOFPWYLBM-AWEZNQCLSA-N	377.400	2.869	30	40	GFEB	
COc1cc(OC)cc(C2=N/C(=C/c3ccc(OCC#N)c(OC)c3)C(=O)O2)c1	89423925	UUOBAXDWYPWWNP-CAOOACKPSA-N	394.383	2.959	30	40	GFEB	
CC1CCC2(CC1)NC(N1CCN(c3ccccc3F)CC1)=NC(=O)[C@@H]2C#N	20636741	MCPFAUZUILHLKI-TZQQIIETSA-N	383.471	2.522	30	40	GFEB	
C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O	408881349	IYCHAIDSJZCPLJ-ATVHPVEESA-N	392.436	2.539	30	40	GFEB	
c1cc(-c2cnc(-c3ccc(OC[C@H]4CO4)cc3)nn2)ccc1OC[C@@H]1CO1	2397282	GYSMXSFAUJIETG-MOPGFXCFSA-N	377.400	2.761	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	17858393	ZUDZKDRBPGINOQ-MRXNPFEDSA-N	382.328	2.782	30	40	GFEB	
C=CCOc1ccc(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1	5190835	FSPZWEHEECCERI-MRXNPFEDSA-N	375.446	2.674	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5374848	ZREFLFANULKGAP-QLTQQZPISA-N	386.926	2.988	30	40	GFEB	
C=CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	14927746	OAKUQNNLJYSROY-AWEZNQCLSA-N	380.448	2.880	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1	5844465	WTQUFCWFBJHLSQ-LJQANCHMSA-N	394.427	2.871	30	40	GFEB	
CC(=O)Nc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1	409254334	WVSZQGZPEYWDQI-HYARGMPZSA-N	381.432	2.633	30	40	GFEB	
C=CCNC(=O)Cn1c(C)nc2c(sc3nc(C(F)(F)F)cc(C)c32)c1=O	32117850	UPRNMQQGWKEOEV-UHFFFAOYSA-N	396.394	2.944	30	40	GFEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(N)C#N)cc1	218224996	WFHCHTYGPGKCMG-BBWFWOEESA-N	391.290	2.918	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	250741541	OKTBHSRDPCVERI-RWDQWLIPSA-N	384.567	2.708	30	40	GFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC	6421774	VPIPIMWXGGMWFI-GZTJUZNOSA-N	380.375	2.939	30	40	GFEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)ncn1	101166860	FATXGEVDNURZIE-YBFXNURJSA-N	384.417	2.742	30	40	GFEB	
CN1/C(=C\C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C)(C)c2ccccc21	32666257	NYZTVICBACKFKT-UNOMPAQXSA-N	396.468	2.712	30	40	GFEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NS(=O)(=O)c2ccc(Cl)cc2)n1	10382151	FKWPEYROHNIUAW-UHFFFAOYSA-N	388.840	2.605	30	40	GFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)nc2)cc1	104308477	FJMSFQRUBWDVMM-PGMHBOJBSA-N	392.868	2.800	30	40	GFEB	
COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@]341	100393730	PCGGWLLGERNERR-VUKOWNLVSA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	24606430	YXOBWNNLZIYGEB-HNNXBMFYSA-N	389.502	2.854	30	40	GFEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1cccc([N+](=O)[O-])c1	2463634	GUQPTXMDDVWGQY-ABAIWWIYSA-N	387.417	2.973	30	40	GFEB	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291645	AIVBVMGIVNNQDF-MRXNPFEDSA-N	379.460	2.593	30	40	GFEB	
COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1	4500378	KGEOBZIWRVLXFC-HNNXBMFYSA-N	381.432	2.809	30	40	GFEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1Cl)C1=C(N2)c2ccccc2C1=O	4814228	MSLKNAFISZHLLF-AWEZNQCLSA-N	391.814	2.892	30	40	GFEB	
C=CCn1c(SCC(=O)O)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	72328143	WTMJOQMLZVAGEI-JTQLQIEISA-N	380.857	2.785	30	40	GFEB	
Cc1nn(C)c(F)c1/C=N/Nc1nc(-c2cnn(C)c2)cc(C(F)(F)F)n1	252510525	ZMUMPWXHXWDOEV-CGOBSMCZSA-N	382.325	2.523	30	40	GFEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCN1C(=O)CCC1=O	29477623	ZFABYYHPIALJBT-ZPHPHTNESA-N	379.869	2.750	30	40	GFEB	
CCN1CCN(c2ccc(N[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)c2)CC1	56170275	UODKSPKTMRKXJN-XMSQKQJNSA-N	385.556	2.992	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccncc1	6136146	NNRQFPCSWRWJJD-GOSISDBHSA-N	382.416	2.705	30	40	GFEB	
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1	6272811	VNFVPEUZVJEXGM-QGZVFWFLSA-N	377.360	2.733	30	40	GFEB	
C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)[C@@H](C#N)C(=O)N2	67320909	WNWOKXYKPPFDJZ-DFBGVHRSSA-N	381.411	2.512	30	40	GFEB	
C=CCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1	7190213	KPOZPXUYQUTVKX-AWEZNQCLSA-N	397.566	2.818	30	40	GFEB	
N#CCCN(C(=O)COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1	15912010	RZIMGTLAHOFPIH-UHFFFAOYSA-N	375.384	2.632	30	40	GFEB	
N#C[C@H]1C(=O)N=C(N2CCc3ccccc32)NC12CCN(Cc1ccccc1)CC2	20673341	PWRYUDADSQMGQN-FQEVSTJZSA-N	399.498	2.709	30	40	GFEB	
CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409357944	SGDDUFABKYGVEB-UHFFFAOYSA-N	388.767	2.945	30	40	GFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccn1	19973421	KLMLWIVNGXNDPF-QGZVFWFLSA-N	384.363	2.664	30	40	GFEB	
Cc1nc(C2CC2)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)c1F	1888873389	YRTZHNKOJVXEJK-UHFFFAOYSA-N	378.455	2.884	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)c(C)n23)n(C)c1=O	4250846	JULQQOIIQJQIHH-UHFFFAOYSA-N	383.839	2.595	30	40	GFEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1CC	4800532	MASGCATXONDHTD-UHFFFAOYSA-N	379.873	2.722	30	40	GFEB	
CS(=O)(=O)c1ccc(C2=NN/C(=N\c3ccccc3[N+](=O)[O-])SC2)cc1	8710827	GUDCITKXBTYXCA-UHFFFAOYSA-N	390.446	2.727	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101299929	RJKGYQQLAYFKFC-SVQNHAPJSA-N	395.550	2.544	30	40	GFEB	
COc1ccc(/C=N\N2C(=O)N[C@H]3C[C@@H]4c5ccccc5[C@@H]3[C@@H]4NC2=O)cc1	100350103	AZVBQEPVETUDBY-GVQRDMHDSA-N	376.416	2.786	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O	4477479	RHFAKXNOCZWZSJ-JOCHJYFZSA-N	377.444	2.807	30	40	GFEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)cc1	32413618	KKMCRKUJCZVSOI-UHFFFAOYSA-N	383.473	2.765	30	40	GFEB	
COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1OCC#N	5745857	KFDRINNSGBQMOK-FOWTUZBSSA-N	391.383	2.572	30	40	GFEB	
C=CCNC(=O)CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O	2973718	GZSKVHLBOUNQML-UHFFFAOYSA-N	382.283	2.904	30	40	GFEB	
COc1ccc(C(=O)C[n+]2cc(Br)c3c(c2)nc(C)n3C)cc1	1802591	IBZLSYAUXZATGJ-UHFFFAOYSA-N	375.246	2.823	30	40	GFEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1	5456910	MASOYBKMUNWIOC-UHFFFAOYSA-N	375.475	2.659	30	40	GFEB	
C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)c1ccccc1	408726570	MVHONTDTCHYUJE-WGOQTCKBSA-N	389.463	2.710	30	40	GFEB	
CC1=CC(=O)/C(=C\Nc2ccc3c(c2)nc(CN2CCCCC2)n3C)C(=O)O1	1547200825	IXJBTPUQYYMSOK-FOWTUZBSSA-N	380.448	2.885	30	40	GFEB	
CCCCCCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	97992557	MYUHNOFZKUJIKH-UHFFFAOYSA-N	388.516	2.626	30	40	GFEB	
CN(CCC#N)C(=O)c1csc(Nc2cccc([C@H]3CCCN3CC#N)n2)n1	585293394	GPMUQDRFXFSCLT-MRXNPFEDSA-N	395.492	2.928	30	40	GFEB	
CC(C)(C)c1cc(NC(=O)c2cccc(C#N)c2)n([C@@H]2CCS(=O)(=O)C2)n1	12824930	SULHGYWOXYCCRN-OAHLLOKOSA-N	386.477	2.664	30	40	GFEB	
N#Cc1ccccc1CS(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	8771150	CAKARLRDCZQFGG-GOSISDBHSA-N	384.457	2.996	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)cc2OC)C1=O	409088354	XEDYTIVNLSXIAX-ZROIWOOFSA-N	391.445	2.662	30	40	GFEB	
NC(=S)N/N=C/c1ccccc1OS(=O)(=O)c1ccc2ccccc2c1	408758236	HTZDRTDMAOISPD-UDWIEESQSA-N	385.470	2.775	30	40	GFEB	
N#Cc1cc(F)c(N2CCC(NS(=O)(=O)c3cccs3)CC2)c(F)c1	84442248	ZDMVDOXCUKMAGM-UHFFFAOYSA-N	383.445	2.845	30	40	GFEB	
COc1ccccc1/C=N/N=c1/sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-]	13408006	FODDWMJTZBJPJM-DSTXHIGZSA-N	397.416	2.988	30	40	GFEB	
Cc1ccsc1CN(C)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1	7987000	SFCHVNHORHUULC-UHFFFAOYSA-N	377.491	2.521	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314331	KLPAJKPOSGGVFC-XSAFGROZSA-N	398.525	2.859	30	40	GFEB	
C=CCNC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1	12588658	RESDSZKUKBSJFT-UHFFFAOYSA-N	391.537	2.767	30	40	GFEB	
N#Cc1cc(S(=O)(=O)NCc2ccc(Cn3ccnc3)cc2)ccc1Cl	56076265	JRHUDEIDLPDLSK-UHFFFAOYSA-N	386.864	2.935	30	40	GFEB	
C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)[C@H](C(=O)OCC)CC2	2180942	VLMRMJPCLNJAMM-SNVBAGLBSA-N	382.507	2.990	30	40	GFEB	
Cc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	3646292	AIJUBCNXPDHWSK-INIZCTEOSA-N	385.423	2.557	30	40	GFEB	
CCS[C@@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C	62716279	XNORFUJXPWKJTI-MRXNPFEDSA-N	398.278	2.954	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccccc2OC)cc1OC	5408725	KVJRXEGTUPQQEP-GOSISDBHSA-N	383.400	2.921	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@H]2c2ccccc2F)cc1	19972745	VMIFOPVKOOSDHB-SFHVURJKSA-N	399.374	2.887	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccccc1	104249422	UDFVIAOHEZILBD-WOOAAIBNSA-N	388.427	2.790	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	101307121	LBCVGWANJQIAMH-JVNIUBFMSA-N	396.534	2.733	30	40	GFEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)Nc2cccnc2N2CCCC2)c1	47540751	MMTFJCDIFZUVDP-UHFFFAOYSA-N	377.448	2.766	30	40	GFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccco1	13719040	NZYSYLUTUNACPG-KRWDZBQOSA-N	388.395	2.567	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C=CC(=O)c3ncccc32)cc1	6891377	BBAYXDNMPMKZTD-XLNRJJMWSA-N	384.461	2.681	30	40	GFEB	
N#Cc1cccc(C(=O)N2C[C@@H]3OC[C@H](CCOCc4ccncc4)[C@@H]3C2)c1	575405540	UHQZEEPPBNKVES-ACRUOGEOSA-N	377.444	2.647	30	40	GFEB	
CSCC[C@H](C(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O	5457020	WJNXYIVTFWWINS-QGZVFWFLSA-N	379.441	2.915	30	40	GFEB	
CN1CCN(CC#CCOC2CCN(Cc3ccc(F)cc3Cl)CC2)CC1	1889108888	JNUVAJRCPQZDJZ-UHFFFAOYSA-N	393.934	2.711	30	40	GFEB	
N#Cc1ccc(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc1	58193552	VGAXHWORJZJRGS-UHFFFAOYSA-N	376.869	2.554	30	40	GFEB	
N#C[C@@H](C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1	2265265	LSTQBCLFJHIIGJ-MRXNPFEDSA-N	380.448	2.949	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)c(C)n23)n(C)c1=O	4250853	WTYMIYCARHAWOR-UHFFFAOYSA-N	383.839	2.595	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1	6787080	NPBNSIMGFFKPFP-GROYHEBESA-N	399.403	2.561	30	40	GFEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	408945753	XDKCQGMAOOSBBO-FOWTUZBSSA-N	393.355	2.826	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)N2CC[C@H](C(F)(F)F)C3(CCOCC3)C2)c1	577485128	QZBRIZSNQRYKHQ-HNNXBMFYSA-N	388.411	2.928	30	40	GFEB	
C[C@@H](Oc1cccc(C#N)c1)/C(O)=N/S(=O)(=O)Cc1ccc(Cl)nc1	58154211	TZHVWDAEFQJTOX-LLVKDONJSA-N	379.825	2.860	30	40	GFEB	
CCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	4285175	WJRCSOCSYNHPIQ-OKTVNARPSA-N	380.452	2.725	30	40	GFEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)OC	15013041	IXCDSPGGTBAIIE-VTKQNTJFSA-N	398.868	2.822	30	40	GFEB	
CC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccc(C)cc1	9066235	NHGPPXBNKDFONQ-MNDPQUGUSA-N	397.420	2.986	30	40	GFEB	
N#Cc1ccsc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	9156285	JZMZJPYYEVVAPO-ZDUSSCGKSA-N	393.465	2.798	30	40	GFEB	
O=C(N1CCOCC1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	68575646	RARVKFBGGANBMS-ZCFIWIBFSA-N	399.156	2.880	30	40	GFEB	biogenic
C=CCO[C@@H](C)C(=O)Nc1cc(I)cc(C(=O)OC)c1	95444937	ODDGATLIODSSHY-VIFPVBQESA-N	389.189	2.607	30	40	GFEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CCC)C2=O)cc1OC	409233708	WEOLHGCVDKIDLD-MDWZMJQESA-N	393.237	2.772	30	40	GFEB	
CC(C)(CNC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)C(F)(F)F	619761869	MAWRPYWSNUBIPP-UHFFFAOYSA-N	385.390	2.844	30	40	GFEB	
N#Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	5636035	NUZAEZFFNDFNNT-UHFFFAOYSA-N	399.472	2.750	30	40	GFEB	
N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1	20744959	BTXOIRGDYFOQSD-INIZCTEOSA-N	391.269	2.587	30	40	GFEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccco2)C(C#N)(C#N)[C@@H]1c1ccco1	103674181	NMMIFVVJLCKHHO-VNQPRFMTSA-N	396.355	2.561	30	40	GFEB	
C#CCNC(=O)CSc1nnc(COc2ccc(CC)cc2)n1CC(C)C	11477852	CHZZEXCCQGEUHV-UHFFFAOYSA-N	386.521	2.917	30	40	GFEB	
C=CCNC(=O)[C@@H](C)OC(=O)[C@@H](C)CC(=O)c1cccc(Br)c1	95962732	SFAKQVVFUDWLCA-NWDGAFQWSA-N	382.254	2.892	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	34860764	VIQLOENCJXCSIU-MAUKXSAKSA-N	376.412	2.940	30	40	GFEB	
CCOC(=O)NCCc1ccc(S(=O)(=O)/N=C(\O)NC2CCCCC2)cc1	77287243	OIJHHAAHXNZKKC-UHFFFAOYSA-N	397.497	2.500	30	40	GFEB	in-vitro
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507523	HUOSMMHJPDLFRQ-PWGARTRZSA-N	398.525	2.511	30	40	GFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1/C=C/c1ccccc1	15920466	RBCGTHYSNGMGIV-UBPHHNBQSA-N	398.455	2.731	30	40	GFEB	
N#Cc1ccccc1CS(=O)(=O)/N=C(\O)C1CCN(CC(F)(F)F)CC1	40153188	VRWSPILKYVJIMB-UHFFFAOYSA-N	389.399	2.619	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C\CCS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1	4974346	OQPDSAWVGXPWDE-SXGWCWSVSA-N	378.366	2.765	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)NCc1ccccc1F	12762834	IJRGZLIYMWWNAO-QFIPXVFZSA-N	393.418	2.607	30	40	GFEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C	6825530	RATQVKLFNXKNKS-UHFFFAOYSA-N	394.427	2.703	30	40	GFEB	
CN(CCC#N)C(=O)CSc1nc(-c2ccccc2Br)n[nH]1	5967969	CQLVRVNWLCQHDT-UHFFFAOYSA-N	380.271	2.698	30	40	GFEB	
COC[C@@H](C)n1ccc(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)n1	529075185	XJZWWXBZONYBJZ-OAHLLOKOSA-N	383.452	2.790	30	40	GFEB	
CCc1ccc(S(=O)(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)cc1	1775970252	JLCUJRSPYMDZCG-SFHVURJKSA-N	385.489	2.995	30	40	GFEB	
CC(C)(C)c1ccc(OCCN2C(=O)/C(=N\NC(N)=S)c3ccccc32)cc1	46084829	AYCVDKIOJJARLR-NKFKGCMQSA-N	396.516	2.947	30	40	GFEB	
Cc1ccc(NC(=O)CSc2sc3c(=O)[nH]c(O)nc3c2C#N)c(C)c1	4987738	SQYOIVMAPZIZQC-UHFFFAOYSA-N	386.458	2.910	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318217	DXVJTKISPVWSDW-SVQNHAPJSA-N	380.535	2.951	30	40	GFEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21	2493115	MNOOAHXBQYKPKC-SFHVURJKSA-N	387.233	2.837	30	40	GFEB	
C=CCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)O)C2=O)c2ccccc21	16735761	GZXYZSQVPDRVQP-PFONDFGASA-N	388.470	2.655	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634786	ZSPURDCCBCHFRF-MHXCMXBESA-N	388.461	2.756	30	40	GFEB	
C=CCNC(=O)CSc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1	223397162	YVWYOCCMVAAILQ-UHFFFAOYSA-N	376.503	2.906	30	40	GFEB	
Cc1ccc(/C=c2\s/c(=C(/C#N)C(=O)c3ccccc3)n(C3CC3)c2=O)o1	585087152	ABDZKZITBADQJS-LWONHAKGSA-N	376.437	2.532	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(C)C)cc2)cc1	2770058	ZVOKMSUGGCUWEP-UDWIEESQSA-N	389.477	2.992	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)Nc2nnnn21	1439985	LDTNCHAMKVREKJ-OAHLLOKOSA-N	395.806	2.760	30	40	GFEB	
N#Cc1nccnc1N1CCC(CNC(=O)CCSc2ccccc2)CC1	206602643	YGSNYMMESOTXBJ-UHFFFAOYSA-N	381.505	2.863	30	40	GFEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NC(=S)NC2CCCCC2)c1	34898226	IPXVENLJOIYDNP-UHFFFAOYSA-N	380.539	2.776	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	5375117	SXEDJOBHAVENOG-BCHHYXHLSA-N	386.926	2.988	30	40	GFEB	
C[C@@H](C(=O)O)n1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409363460	WRKFGGSVNPDPTK-LBPRGKRZSA-N	376.372	2.585	30	40	GFEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(F)cc1	224914387	CHWOISHQSVUEAK-UHFFFAOYSA-N	376.409	2.650	30	40	GFEB	
CCCCCCCCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C	97992555	YULYNUUQMZUCPY-HNNXBMFYSA-N	388.516	2.941	30	40	GFEB	
Cc1ccc([C@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1	32754160	NQHRFPVNOZREML-HXUWFJFHSA-N	397.500	2.851	30	40	GFEB	
CCOC(=O)c1nnn(/N=C\c2ccccc2)c1OCC(=O)c1ccc(C)cc1	33337974	XAJISJHSWHBHBZ-XKZIYDEJSA-N	392.415	2.907	30	40	GFEB	
CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)NC3(C#N)CCCC3)C2=O)cc1	23875360	VDLSZHFGMIPDOF-OAQYLSRUSA-N	396.491	2.704	30	40	GFEB	
N#CCC(=O)Nc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1	3426742	FLIRYGXGNURFTD-UHFFFAOYSA-N	397.343	2.670	30	40	GFEB	
C#CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1	17797797	OCODETQECPUOBR-UHFFFAOYSA-N	384.501	2.826	30	40	GFEB	
C=CCN(Cc1c(C(=O)O)sc2cccc(F)c12)[C@H]1CCS(=O)(=O)C1	582068069	VLLKXZLXADWDND-NSHDSACASA-N	383.466	2.914	30	40	GFEB	
N#C/N=C(/Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	113480898	LYRQDTRYWQEBHV-OAHLLOKOSA-N	395.400	2.909	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)C[C@@H]3OC(=O)c4ccccc43)CC2)cc1	24631580	IQZHNHQFEJPBLO-FQEVSTJZSA-N	375.428	2.504	30	40	GFEB	
O=C(O/N=C1/[C@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccc1	100967800	SFHXBSJRXGUTMZ-REQNGYFYSA-N	384.457	2.976	30	40	GFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc(N3CCCCC3)cc1)N2	102971308	MUXISMBGNJFXPS-SAPNQHFASA-N	394.475	2.597	30	40	GFEB	
N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)o1	409395423	NJJGFUQZAUQCNX-GZTJUZNOSA-N	384.351	2.880	30	40	GFEB	
N#Cc1ccccc1COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	3542336	CNQXEHHUZNGJAX-UHFFFAOYSA-N	396.424	2.987	30	40	GFEB	
N#Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	12907203	SAKKGABXNJKZNV-UHFFFAOYSA-N	383.473	2.663	30	40	GFEB	
COC(=O)c1ccc(NC(=O)/C=C2\S/C(=N\C3CC3)N(C3CC3)C2=O)cc1	4704094	JCGRSBVLDACKAQ-XBYWKDNBSA-N	385.445	2.552	30	40	GFEB	
COc1ccc(-c2cc(N3CCN(C(=O)c4cccc(C#N)c4)CC3)[nH]n2)cc1	98212540	WLYLKVDTDAJJNF-UHFFFAOYSA-N	387.443	2.919	30	40	GFEB	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CS	1569996990	YWDBSCORAARPPF-DLQWHNFBSA-N	378.534	2.719	30	40	GFEB	
COc1ccc(C2=C(C(C)=O)Sc3nnc(C(F)(F)F)n3N2C(C)=O)cc1	5223716	QRJNOVBMKXRBRD-UHFFFAOYSA-N	398.366	2.854	30	40	GFEB	
CCOC(=O)c1cccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)c1	8844116	JFMHOXMZWMSEIV-UHFFFAOYSA-N	376.416	2.765	30	40	GFEB	
C=CCNC(=O)Cn1c(CO)cnc1SCc1cccc(C(F)(F)F)c1	9827539	DGAWXFDCUXTTEC-UHFFFAOYSA-N	385.411	2.989	30	40	GFEB	
CCOCCCn1c(=O)[nH]c2ccccc2/c1=N\C(=O)Nc1ccccc1C#N	101113743	ORQPVVCHAIGPBV-NCELDCMTSA-N	391.431	2.761	30	40	GFEB	
CC(=O)N1CCc2ccccc2[C@@H]1CNC=C1C(=O)CC(c2ccco2)CC1=O	100137560	FVYCYJJIBHVBOK-OZBJMMHXSA-N	392.455	2.915	30	40	GFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1	101478509	RHGRVMBEVRJHSC-GHNGSUTGSA-N	398.846	2.898	30	40	GFEB	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(C(F)(F)F)c3)[C@@]12C#N	103010499	OZJFYGRVERYMIW-VNQPRFMTSA-N	378.354	2.920	30	40	GFEB	
Cc1nn(C[C@H](O)COc2ccc(-c3ccccc3)cc2)c(=O)c(C#N)c1C	12804979	GGWDPZOAIYXGJL-IBGZPJMESA-N	375.428	2.839	30	40	GFEB	
COc1cc(Br)c(S(=O)(=O)/N=C(\O)C2CCC2)cc1OC	48580082	XAIXDABAPPEHKG-UHFFFAOYSA-N	378.244	2.912	30	40	GFEB	
N#Cc1ccc(NC(=O)CCN2CCC(C(=O)NCc3ccccc3)CC2)cc1	12919496	OPCQRILLAAIBFN-UHFFFAOYSA-N	390.487	2.915	30	40	GFEB	
Cc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)o1	6813306	LZKLTZYYBDENPY-IDTYTIONSA-N	389.477	2.645	30	40	GFEB	
COc1ccc([C@@H](C#N)N2CCN(S(=O)(=O)CC3CCCCC3)CC2)cc1	95943737	YICBLRVAUXHWFK-HXUWFJFHSA-N	391.537	2.788	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1	70929275	IPPRZIAPZREHAU-GQCTYLIASA-N	390.443	2.728	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O	12374054	NHVWBCRDZQQKFQ-CQSZACIVSA-N	393.491	2.877	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccnc2)cc1	19153205	CXFKLOWNSOBSCH-HKUYNNGSSA-N	394.427	2.848	30	40	GFEB	
N#Cc1ccc(CC(=O)N2CCC3(CC2)CC(=O)N(Cc2ccncc2)C3)cc1	2055782116	OOKQVEZOJDTYOO-UHFFFAOYSA-N	388.471	2.537	30	40	GFEB	
COc1cc(/C=N/N=C2/NC(=O)/C(=C\c3ccccc3)S2)c(O)c([N+](=O)[O-])c1	59488909	XSEBLTPNRJSVSU-DJMLMYFYSA-N	398.400	2.903	30	40	GFEB	
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl	59488765	UBAMAMXXUPTTAG-REZTVBANSA-N	389.220	2.995	30	40	GFEB	
Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1cc(Br)ccc1O	28114246	FUBCYQKCTYQHMK-VXLYETTFSA-N	385.221	2.964	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)c3ccccc3)S2)cc1	4513449	LGRGWKZDDPUAIA-LANLRWRYSA-N	380.473	2.947	30	40	GFEB	
N#Cc1cccc(NC(=O)COC(=O)c2cc(Br)ccc2O)c1	5743433	PKGORSBQMFCFSR-UHFFFAOYSA-N	375.178	2.822	30	40	GFEB	
CNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2SCCC#N)c1	95953608	BIZXRRBLOXRFCS-UHFFFAOYSA-N	375.475	2.853	30	40	GFEB	
COc1ccc(OCCN2CCN(C(=O)/C=C/c3ccc(C#N)cc3)CC2)cc1	23717470	VNAZJVCLKPEPAZ-IZZDOVSWSA-N	391.471	2.803	30	40	GFEB	
COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)CO)cc1	225638584	XVJPUTVSDLCXFJ-KSZLIROESA-N	377.849	2.791	30	40	GFEB	
COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCN(C)CC2)C1=O	23078062	OPFCSEVCGOLGMO-MOSHPQCFSA-N	380.444	2.764	30	40	GFEB	biogenic
CCOC(=O)c1nn(-c2cccc(C)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12	624472	CJSSZZHQFWDNMM-UHFFFAOYSA-N	399.410	2.904	30	40	GFEB	
CCOc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1	36875699	WEUXAWSIBGOCHG-OAQYLSRUSA-N	377.400	2.607	30	40	GFEB	
C[C@@H](OCc1ccccc1)/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2	48470210	INKCFVPIFHHFIT-CYBMUJFWSA-N	377.418	2.708	30	40	GFEB	
Cc1ccc(Cn2nc(C)c(/C=N/NC(=S)NC[C@H]3CCCO3)c2C)cc1	6685384	LNTNPCFHYXJIEF-FNLSEGDXSA-N	385.537	2.834	30	40	GFEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1	408531232	GNWHYWVASQBYNZ-OAHLLOKOSA-N	381.388	2.614	30	40	GFEB	
CN(CC#CCNS(=O)(=O)c1ccc(F)c(Cl)c1)Cc1ccccc1	90590669	XVIVGCZHYOTWFT-UHFFFAOYSA-N	380.872	2.893	30	40	GFEB	
N#Cc1c(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2	5022350	WRALYSMFIKFFEE-ZROIWOOFSA-N	396.428	2.666	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccccc1F	5576912	SFDLJUURWIAPHX-GHNGSUTGSA-N	386.398	2.948	30	40	GFEB	
COc1cc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	22608129	WXJVNQBFBWHLHM-MGNBDDOMSA-N	384.436	2.880	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCC(N3CC(=O)N(c4ccccc4)C3=O)CC2)c1	225820302	FNKPMIQJMICNOR-UHFFFAOYSA-N	388.427	2.632	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)C1	50680019	OEOPMQOMVIQLDR-GDBMZVCRSA-N	377.485	2.791	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)N[C@H]3C[C@@H]4c5ccccc5[C@@H]3[C@@H]4NC2=O)cc1	100350108	AZVBQEPVETUDBY-IXIILEFHSA-N	376.416	2.786	30	40	GFEB	
COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc(C#N)cc2)CC1	4676997	BHWQYORMOIHMEY-UHFFFAOYSA-N	392.459	2.634	30	40	GFEB	
Cc1cnc2c(S(=O)(=O)/N=C(\O)CNC(=O)CC(C)(C)C)cccc2c1	66003355	PDGWOGDFCOJEML-UHFFFAOYSA-N	377.466	2.741	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(C)c3)cc2C1=O	5569618	SYOHAPRYABEWQZ-CQSZACIVSA-N	392.411	2.961	30	40	GFEB	
CC(=O)c1cccc(S(=O)(=O)/N=C(\O)[C@@H](C)NC(=O)C2CCCCC2)c1	84001784	GFVUJNHCLWWKJI-GFCCVEGCSA-N	380.466	2.619	30	40	GFEB	
O=C(O)C[C@H]1C(=O)N2CCSC2=C1C(=O)c1ccc(Br)cc1	62716481	HGTKLXCBQJAVIK-SNVBAGLBSA-N	382.235	2.523	30	40	GFEB	
C[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)N[C@@H]1CCCC[C@H]1C	245237802	XEZIRNCNENAMGE-JTDSTZFVSA-N	398.507	2.796	30	40	GFEB	
NC(=O)COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531383891	APJABLKHCUJASA-AFUMVMLFSA-N	398.422	2.810	30	40	GFEB	
CC(C)C[C@H]1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1=O	3459172	WIOJBELUUQETMH-BXUZGUMPSA-N	388.493	2.650	30	40	GFEB	
COc1cc2c(cc1OC)/C(=C/C(=O)CCNC(=O)c1ccccc1)NCC2	4090522	SZDNISHHWFCEOB-UYRXBGFRSA-N	380.444	2.580	30	40	GFEB	biogenic
CNc1ccc(/C=C2/CS(=O)(=O)c3ccc(F)cc3C2=O)cc1[N+](=O)[O-]	96765587	QBXDMAVXDDHPEB-WDZFZDKYSA-N	376.365	2.829	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	36638642	VDPUMMUKWQDXRV-GXXQIEGQSA-N	388.461	2.612	30	40	GFEB	
Cc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40396285	OTLKEZIYLNPNTQ-HNNXBMFYSA-N	380.429	2.575	30	40	GFEB	
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CC#N)cc1	223008308	VZXDSXDTPJMBOJ-AWEZNQCLSA-N	387.461	2.554	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1/C=C(\C)[C@H](O)C[C@H]1[C@H](/C=C(\C)C2=O)C1(C)C	514288103	OOXYZWRLZYABQX-NGJLYWJWSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2nnc([C@H]3CCCO3)o2)cc1	583615124	FIHCAUPXCGTTKE-JKSUJKDBSA-N	388.449	2.709	30	40	GFEB	
CCC(CC)CN(CCC#N)c1ncnc2c1ncn2C[C@H](O)[C@@H]1CCCO1	1614994979	REPOCKTYCCUPNT-IRXDYDNUSA-N	386.500	2.522	30	40	GFEB	
O=C(NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)[C@@H]1CCCO1	13265610	SFEYMXLDPXNVMV-FQEVSTJZSA-N	395.503	2.667	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NCc1ccc([C@@H](O)c2ccco2)s1	206687003	IJHKMIKCMUKERA-KRWDZBQOSA-N	381.413	2.549	30	40	GFEB	
CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(OCC#N)cc1	23228601	TXGHDMAKPQDOSA-MRXNPFEDSA-N	393.490	2.592	30	40	GFEB	
Cc1occc1-c1nn(CN2CCN(c3cc(C#N)ccn3)CC2)c(=S)n1C	24730061	HGDGZEDJYUTSRH-UHFFFAOYSA-N	395.492	2.566	30	40	GFEB	
COc1cccc(C[C@@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)c1	6458107	NXDPJWMPHKLUNG-ZVCOJXFSSA-N	384.417	2.768	30	40	GFEB	
C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409131537	IUCWYTKBWHQOCF-KRWDZBQOSA-N	385.416	2.724	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)c1	20227554	DEPOCNMREGHSDL-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
Cc1[nH]c2ccccc2c1[C@H](C(=O)O)N1CCN(c2ncccc2C#N)CC1	32103206	ZJFWWEYTUMPZSS-LJQANCHMSA-N	375.432	2.691	30	40	GFEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc21	12083288	MQMLUTXSBBOJSH-UHFFFAOYSA-N	376.368	2.957	30	40	GFEB	
CC[C@@H](C)NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1	28616565	OKTUMCZPTONGNG-SNVBAGLBSA-N	376.869	2.969	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1F	13692363	JHWNORKLIVZHBP-LJQANCHMSA-N	398.434	2.974	30	40	GFEB	
O=C1/C(=C\c2ccccn2)N(Cc2cccnc2)S(=O)(=O)c2ccccc21	8990454	ZIBTYQRQOVZPKU-LDADJPATSA-N	377.425	2.905	30	40	GFEB	
CCOc1ccc2nc(/N=C(\N)NCc3ccc([N+](=O)[O-])cc3)nc(C)c2c1	25325811	WIWITXMNUIBSOG-UHFFFAOYSA-N	380.408	2.981	30	40	GFEB	
CC(C)N(CC#N)CC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	84597232	XPDIXVAFTYKPOB-UHFFFAOYSA-N	394.431	2.840	30	40	GFEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@@H](C)CC(=O)c1cccc(Br)c1	95962730	SFAKQVVFUDWLCA-RYUDHWBXSA-N	382.254	2.892	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)nc1	409109006	ZKXNSRLMANGQAQ-PJQLUOCWSA-N	382.130	2.812	30	40	GFEB	
COc1cc(NC(=O)NCC#CCN(C)Cc2ccccc2)cc(OC)c1OC	90590657	PTYFEEGLWXAUDM-UHFFFAOYSA-N	397.475	2.969	30	40	GFEB	
CC1=Nc2ccccc2/C1=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102585958	PVKHLBYZGTVUMX-QOCHGBHMSA-N	384.461	2.630	30	40	GFEB	
CCOC(=O)/C(=N/Nc1ccc(Br)cc1)N1C[C@@H](C)O[C@H](C)C1	35448646	FGSVPZVFUKLJGG-PQXDSQRDSA-N	384.274	2.847	30	40	GFEB	
CC(C)CCn1c(N/N=C/c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	12558830	AIOIIGTYHCHBMR-KEBDBYFISA-N	388.859	2.569	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1	104224648	GNFFUVUHOXLDLM-SELCWUDQSA-N	384.432	2.662	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O	12374050	GNWKWCXVSSIYQI-HNNXBMFYSA-N	393.491	2.823	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCCc1ccccc1	408709612	VBCULXINAOIDOZ-UHFFFAOYSA-N	379.460	2.680	30	40	GFEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O	4690556	GEZMHRFAVFIWAL-XNTDXEJSSA-N	380.356	2.601	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2ncc(-c3ccccc3)o2)c1	9515339	GPRKVWQRKFHNEB-UHFFFAOYSA-N	396.424	2.610	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O	409124197	AFRLFQOXHIKIGZ-LDADJPATSA-N	395.390	2.922	30	40	GFEB	
CCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5206195	RJKGYQQLAYFKFC-CSIMIJJJSA-N	395.550	2.544	30	40	GFEB	
C=CCNC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(C(C)=O)CC1	12219419	LUMVLOIWHIUOTB-UHFFFAOYSA-N	385.439	2.954	30	40	GFEB	
COc1ccc(CNC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cc1	240122396	VYHDRBFJPZZFFD-JCNLHEQBSA-N	381.436	2.546	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(NC3CC3)o2)cc1S(=O)(=O)N1CCCCC1	40268629	YOBNLKXSOLNWGY-UHFFFAOYSA-N	376.438	2.864	30	40	GFEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(CC=C)C1=O	6947289	ABKADAJSOKQTMH-GHRIWEEISA-N	376.437	2.665	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)c1ccccc1	101300293	BIJAZYUAPHBKFT-SJTPKYKMSA-N	390.461	2.741	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)c1	6134340	BMTIGSRBRYIJJP-SFHVURJKSA-N	382.416	2.705	30	40	GFEB	
COc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)c([N+](=O)[O-])c1	19316286	GSILTBIZRRETCN-UHFFFAOYSA-N	384.377	2.501	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1/C=N/Cc1ccccn1	408534997	NEKAXVLONGSRKG-GGPGUOJZSA-N	390.321	2.570	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32505294	GVJQDUCQYWDYTF-KYBCUDFBSA-N	396.534	2.733	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC)cc1OC	95101298	UWYTUTAPPUUUNB-QGZVFWFLSA-N	387.388	2.522	30	40	GFEB	
NC(=O)C1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccc3)c2)CC1	12224568	GTNVBXOSBCVQHE-UHFFFAOYSA-N	398.466	2.610	30	40	GFEB	
CCS(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OC)c(C)c2C#N)cc1	10217678	ASDRDLAKSLIPLR-UHFFFAOYSA-N	392.458	2.761	30	40	GFEB	
C=C(CO)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(O)c(OC)cc2-4)O1	31169768	RXNVGWGYXBAVSV-INIZCTEOSA-N	394.379	2.919	30	40	GFEB	biogenic,in-vitro
N#Cc1c(N)nc(N)c2c1OC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	66088224	KWKXSSMFYGAWNZ-AWEZNQCLSA-N	377.360	2.557	30	40	GFEB	
C[C@H](C(=O)Nc1cccc(F)c1)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1	48355458	XHSJVZQJTLSVDH-OAHLLOKOSA-N	395.438	2.874	30	40	GFEB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669547	UZWHSJLSPBPGJN-JKIFEVAISA-N	387.885	2.703	30	40	GFEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)c1	575614100	WRVQWISSVVDQET-CYBMUJFWSA-N	395.843	2.978	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2ncccc2c1=O	32885497	GYWCDKKCQLVDNG-UHFFFAOYSA-N	388.399	2.987	30	40	GFEB	
C=CCNC(=O)CSc1nnc2c3cc(Br)ccc3n(C)c2n1	4856410	LKMKPUYDZSRLLH-UHFFFAOYSA-N	392.282	2.673	30	40	GFEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1cccc([N+](=O)[O-])c1	408535571	ODCQXDQPCYDJIF-CQSZACIVSA-N	386.751	2.850	30	40	GFEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5249749	ZEOBFFXQIMWBPS-AUHJOAGFSA-N	379.290	2.615	30	40	GFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3cccc(C(=O)OCC)c3)o2)C1=O	6463948	YDEWTJVHUPDCKQ-VBKFSLOCSA-N	394.383	2.771	30	40	GFEB	
CC(=O)c1cccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1	408755018	PLEYLYKYTLSDKL-QREGZJMFSA-N	379.441	2.964	30	40	GFEB	
CN(CCC#N)C(=O)c1csc(Nc2cccc([C@@H]3CCCN3CC#N)n2)n1	585293393	GPMUQDRFXFSCLT-INIZCTEOSA-N	395.492	2.928	30	40	GFEB	
CN1C(=O)c2ccc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)cc2C1=O	31082111	KLUAZRMULUMHFP-UHFFFAOYSA-N	381.391	2.960	30	40	GFEB	
C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	3339929	BCPYTCAXSRUNCD-INIZCTEOSA-N	393.443	2.833	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cnc2c(cnn2C(C)C)c1	14239895	FKEMQRFDQOIWGH-UHFFFAOYSA-N	378.436	2.760	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507312	SNGVJMAXZIOWKH-SYWZAZHRSA-N	384.498	2.613	30	40	GFEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1	13810180	JCDQSIUEFOHQCL-IXDOHACOSA-N	395.507	2.872	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\S/C(=N/C(C)=O)NC2=O)o1	6363318	OHFFEBHFRDAWHG-NVNXTCNLSA-N	387.373	2.970	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(CC(=C)C)c(-c4ccccc4)cn23)n(C)c1=O	5251980	IFRBKBUBHAOYOA-UHFFFAOYSA-N	389.459	2.969	30	40	GFEB	
C#CCn1/c(=N\C(=O)c2cc(C)oc2C)sc2cc(S(C)(=O)=O)ccc21	100875953	YLPOYKXYRFYKJR-VHEBQXMUSA-N	388.470	2.690	30	40	GFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCN4CCCCC4)[C@H]3[C@@H]3O[C@@]132	20113973	MAOIFIKKGHIIPM-WGNGNPOISA-N	376.541	2.587	30	40	GFEB	biogenic
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)c1ccccc1	101306376	VZXMYVNJCIGTER-UOOAFGRTSA-N	386.498	2.597	30	40	GFEB	
N#Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	1097161	MNNVFKUBDWSGNN-DHDCSXOGSA-N	396.200	2.987	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3ccccc3s2)CC1	25370263	LNYNXSMEIUJADF-UHFFFAOYSA-N	384.486	2.679	30	40	GFEB	
N#Cc1ccccc1CSCCNC(=O)CCN1C(=O)COc2ccccc21	8350422	HBAGDRMNCOVJMN-UHFFFAOYSA-N	395.484	2.723	30	40	GFEB	
Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\C[C@H]2CCCO2)NC1=O	8684956	SAXMDQLARRONQT-RISCZKNCSA-N	381.885	2.744	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccnc1	6812685	COOIEKOCJNYORT-LFVOPCPISA-N	391.427	2.811	30	40	GFEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(F)c2)cc1	225118287	YAHBVTVHSOFPHD-UHFFFAOYSA-N	395.408	2.679	30	40	GFEB	
N#Cc1cnn2c(O)cc(CN(Cc3cccc(F)c3)C[C@H]3CCCO3)nc12	1615352019	UDPJUOJFEJWLNW-GOSISDBHSA-N	381.411	2.627	30	40	GFEB	
C=CCNC(=S)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCC1	16183199	BLSPEFWXFPWKRR-UHFFFAOYSA-N	396.582	2.790	30	40	GFEB	
CCN(CCC(=O)Nc1sccc1C#N)Cc1nc2ccccc2c(=O)[nH]1	32652551	CMQRTSQCXKDAGO-UHFFFAOYSA-N	381.461	2.707	30	40	GFEB	
Cc1ccc(N(CCC#N)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cc1	10423048	QWELJXLPTFWGFO-UHFFFAOYSA-N	380.379	2.898	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3F)cc2C1=O	4789532	NBLSCFUUOBZRTE-LBPRGKRZSA-N	396.374	2.792	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C[C@@H]2C=CC[C@H]12	7932487	WRWBGCBVPYSDAY-JKWCJKDJSA-N	378.454	2.989	30	40	GFEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	8986754	LEHAYKZLTCBAGK-SFHVURJKSA-N	386.408	2.555	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634131	MCJFTXGMZOUSGI-QJGXAYKQSA-N	386.926	2.988	30	40	GFEB	
CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)cc1	225943769	SXEWTQIWABAHNC-QGZVFWFLSA-N	375.425	2.511	30	40	GFEB	
CCCCCCCCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C	97992554	YULYNUUQMZUCPY-OAHLLOKOSA-N	388.516	2.941	30	40	GFEB	
CCOC[C@H]1CN(C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)CCO1	529051995	GIOLSZSHNIHOFF-OAHLLOKOSA-N	389.843	2.667	30	40	GFEB	
C=CCN1C[C@H](C(=O)NCCCN(C)C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21	38496025	JJTHJEHDIBAMMM-QFUCXCTJSA-N	380.536	2.752	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3)nnc12	3302161	AYERZSQSVVYOTO-UHFFFAOYSA-N	391.456	2.961	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NC1CCN(C(=O)c2ccco2)CC1	11529859	GLGGBISYZZALOC-UHFFFAOYSA-N	392.415	2.878	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	3646441	IWNKLEMBGNUKSF-HNNXBMFYSA-N	389.386	2.861	30	40	GFEB	
Cc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCN(C)C)o1	6813300	LZKLTZYYBDENPY-DPEHCCBOSA-N	389.477	2.645	30	40	GFEB	
Cc1nnc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)s1	7062113	BNWRFGWWCOQSBU-UHFFFAOYSA-N	376.463	2.657	30	40	GFEB	
N#CC1(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)CCCC1	9884258	DGFDTDDDAUMSMD-UHFFFAOYSA-N	376.460	2.981	30	40	GFEB	
N#Cc1ccc(F)c(CS(=O)(=O)NC2CCN(Cc3ccccc3)CC2)c1	89834911	LVZRMHBEHQXSPL-UHFFFAOYSA-N	387.480	2.781	30	40	GFEB	
CC[C@H](CCNc1ncc([N+](=O)[O-])cc1C#N)Nc1ncc([N+](=O)[O-])cc1C#N	32829298	IHBRIMKSNYWBQW-CYBMUJFWSA-N	396.367	2.729	30	40	GFEB	
CC(=O)c1cccc(S(=O)(=O)/N=C(\O)c2ccc3c(c2)OCCCO3)c1	45087267	CVSTUWADBXWCNG-UHFFFAOYSA-N	375.402	2.744	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C#N)C2)cc1	14022716	FXDCPSPWHFHLFR-QGZVFWFLSA-N	383.473	2.906	30	40	GFEB	
N#C/N=C(/Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	113481789	IGGVIEZCEGCQHB-MRXNPFEDSA-N	375.413	2.873	30	40	GFEB	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1	4161586	FTPSRAXNYBCKDI-UHFFFAOYSA-N	381.457	2.789	30	40	GFEB	
CC(C)C(=O)N1CCN(C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)CC1	13569234	ZBRDKRMZFGEQKN-UHFFFAOYSA-N	390.509	2.803	30	40	GFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	13722167	OKNJNQCAKKYWNB-MRXNPFEDSA-N	388.493	2.618	30	40	GFEB	
COc1cc(C#N)ccc1OCC(=O)N(C)Cc1cnn(-c2ccccc2)c1	9389931	AGGNYXVAKMZHRW-UHFFFAOYSA-N	376.416	2.790	30	40	GFEB	
N#C[C@@H](NC(=O)c1cccnc1N1CCOCC1)c1cccc(C(F)(F)F)c1	505960484	PBNKUOUEYNFHRQ-MRXNPFEDSA-N	390.365	2.932	30	40	GFEB	
C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C#N)cc1	4546480	LFXWCBUSXCOKJY-PXAZEXFGSA-N	395.440	2.932	30	40	GFEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)s1	102880343	KEFWXHOUXQTJKC-IBOXJLQUSA-N	385.489	2.743	30	40	GFEB	
CCCCCCCCCCCC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O	100500108	RCJRJPPOMCHVHQ-HUUCEWRRSA-N	398.543	2.504	30	40	GFEB	
C=CCn1c(SCC(=O)NCCCC)nnc1[C@H]1COc2ccccc2O1	6590593	QDKNNYPYMJCUED-MRXNPFEDSA-N	388.493	2.985	30	40	GFEB	
CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N(CCOC)CCOC	5525430	CNVSRJCFOWHRRD-HMMYKYKNSA-N	392.283	2.877	30	40	GFEB	
COc1ccc(CCNc2nc(N3CCOCC3)cc(C)c2C#N)cc1OC	71283650	MFMJLSBPLPAWCQ-UHFFFAOYSA-N	382.464	2.770	30	40	GFEB	
C=CCNC(=O)CCc1nc(-c2ccc(I)cc2)no1	225837349	WHVQTPSJYVXMII-UHFFFAOYSA-N	383.189	2.576	30	40	GFEB	
CC(C)(C)NC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585293326	FBPJTZSUOZCZQX-ZDUSSCGKSA-N	399.524	2.908	30	40	GFEB	
CCO[C@@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)/C1=C/Nc1nnc(S)s1	16687962	CMMYXKSSKYXMQL-OJIASSBASA-N	380.407	2.669	30	40	GFEB	
C#CCOc1c(Br)cc(/C=N/NC(=S)NCC)cc1OCC	6205737	WVVRVQVJCZCHBN-VCHYOVAHSA-N	384.299	2.678	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(C)c1	102882148	PJCRFYGLQQVIBB-YDJIHCHBSA-N	394.471	2.987	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2	11547882	FKHPXEWIRGQOHT-NRFANRHFSA-N	398.438	2.711	30	40	GFEB	
Cc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	3646290	AIJUBCNXPDHWSK-MRXNPFEDSA-N	385.423	2.557	30	40	GFEB	
C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	5289623	BBAPCFQHBPDLHP-PXAZEXFGSA-N	395.440	2.932	30	40	GFEB	
N#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	408773616	VWGAYGRBJUQKRQ-LFIBNONCSA-N	381.775	2.909	30	40	GFEB	
COc1ccc(C(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)c(OC)c1OC	14250012	LWFOMHFJDPHVRG-GOSISDBHSA-N	395.459	2.735	30	40	GFEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc([N+](=O)[O-])ccc3C)C2=O)c1	408533024	JBCHXFXWOJDHGJ-OAHLLOKOSA-N	396.359	2.513	30	40	GFEB	
CN(C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1)C1(C#N)CCC1	67683187	HMVSRPWDOBFCRE-LBPRGKRZSA-N	376.254	2.707	30	40	GFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9423657	IXWOFAFAXCPUTC-MKRGEVTBSA-N	396.534	2.877	30	40	GFEB	
CN(C(=O)c1ccc(-n2ncc(C#N)c2N)cc1)[C@H](CCO)c1ccccc1	89310228	LGAUCLUSPOQJHU-LJQANCHMSA-N	375.432	2.522	30	40	GFEB	
COC(=O)c1ccccc1-c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	409409151	TTYKRDRLCSFIKM-BIPCEHGGSA-N	390.395	2.874	30	40	GFEB	
COc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccccc2)cc1	18125846	KOEPGAAWKSBMJZ-SLNYWTKHSA-N	383.473	2.745	30	40	GFEB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)/N=C(\O)Cc1ccccc1C	40129802	RTJZKUAUWZQMTM-UHFFFAOYSA-N	376.434	2.850	30	40	GFEB	
CC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)Nc2sccc2C(N)=O)nc1C	12976654	DZMCUSLPVAMVLW-JTQLQIEISA-N	388.474	2.744	30	40	GFEB	
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1	13552731	MAZVPMCHVDAIRN-XHSDSOJGSA-N	382.464	2.909	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2\C=CC(=O)c3cccnc32)c1	6636763	MNAMTDURPUUXPO-OQKWZONESA-N	384.461	2.681	30	40	GFEB	
COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)cc1	6786758	NENYKDIPMCOCRE-VZCCSQPZSA-N	381.384	2.592	30	40	GFEB	
CO[C@@H]1CCN(CCOc2ccccc2C#N)[C@H](CNC(=O)OC(C)(C)C)C1	96006534	LNECPKLFLRUJNZ-ZWKOTPCHSA-N	389.496	2.941	30	40	GFEB	
CCN1CCC[C@@]2(CN(C(=O)Cc3ccc(C#N)cc3)CC(F)(F)C2)C1=O	306144892	ZRNKZVZDYXABAW-LJQANCHMSA-N	375.419	2.597	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)N=c3cc([C@@H]4CCCO4)[nH][nH]3)CC2)c(F)c1	575350068	KEDQPTOJIQXQQA-SFHVURJKSA-N	383.427	2.549	30	40	GFEB	
CCO/N=C(/C(=O)NC(=O)/N=C(/NOCC)c1ccccc1)c1ccccc1	17005365	ODIPRNGAVWXASA-HAVVHWLPSA-N	382.420	2.651	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	17042754	IMCDAPJHEONLPF-CMQBPOAVSA-N	386.498	2.531	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cccc(F)c21	101042176	GBWOCYCITRXYDT-ZZEZOPTASA-N	388.445	2.620	30	40	GFEB	
C=CCn1cnnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2	23295534	AWNGKDAOPXOYII-HNNXBMFYSA-N	386.477	2.691	30	40	GFEB	
COc1cc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)ccc1OCC#N	3326165	QCHCRYIMUHRNOA-CSKARUKUSA-N	377.444	2.960	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1)c1ccco1	17747151	SIMYKALCCBIMQK-MRXNPFEDSA-N	391.807	2.520	30	40	GFEB	
COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OCc1ccc(F)cc1	4422761	PDACNJOCUQAXMO-UFFVCSGVSA-N	383.383	2.646	30	40	GFEB	
Cc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)s1	4948963	IBUKNIMSOZODTB-AWEZNQCLSA-N	391.452	2.619	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12	16050714	YRQOKIBFUVZZPD-UHFFFAOYSA-N	381.775	2.849	30	40	GFEB	
COc1cccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1	5375978	LKJVQOKLAPPXCX-FYJGNVAPSA-N	395.488	2.814	30	40	GFEB	
C#CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cccc(OC)c21	100910425	QYXVVUUWUANWAN-MODMUFLJSA-N	380.425	2.612	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nnc1C1CCCCC1	7737429	BBXIOJFZWMBWOM-UHFFFAOYSA-N	387.509	2.899	30	40	GFEB	
COc1cc(C)c(CN(C)C[C@@H](O)COc2ccc(CC#N)cc2)cc1OC	8132658	LVWKSGPNKDXVNJ-LJQANCHMSA-N	384.476	2.950	30	40	GFEB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	20239258	FBMLJTKBUIMSNY-CQSZACIVSA-N	387.461	2.554	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	35877241	WIWVEAVQFAAUJS-XODWSEBVSA-N	387.432	2.764	30	40	GFEB	
CCNC(=S)N/N=C/c1cc(C)n(-c2ccc([N+](=O)[O-])cc2OC)c1C	6418230	UACVMBWJMYZFPS-VXLYETTFSA-N	375.454	2.829	30	40	GFEB	
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)[nH]1	501156820	AKBYXCNSXIDUMD-FQEVSTJZSA-N	389.459	2.962	30	40	GFEB	
CCOC(=O)c1nnn(/N=C/c2cccc(F)c2)c1OCC(=O)c1ccccc1	1418393	DOZJJGXCCYVEQL-WSDLNYQXSA-N	396.378	2.738	30	40	GFEB	
C[C@H](Sc1nc(N)cc(O)n1)C(=O)Nc1sc2c(c1C#N)CCCC2	13571306	AOMRQLNHADKSRH-QMMMGPOBSA-N	375.479	2.696	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408757425	ZVUCCYZYMHOZJD-IXJMWADBSA-N	396.428	2.978	30	40	GFEB	
COc1ccc(C[C@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1	4793853	DQQUXBUSZKMIPQ-YDDPGSGASA-N	384.417	2.768	30	40	GFEB	
NC(=S)N/N=C/c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1	5603894	UPZOKTLIECOBGR-SSDVNMTOSA-N	380.521	2.902	30	40	GFEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nncs1	4816342	QXERVKAJBMBMSI-UHFFFAOYSA-N	388.478	2.625	30	40	GFEB	
C#CCOc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OCC	408820577	YTQBANZWTUVGMH-MRXNPFEDSA-N	392.839	2.942	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	408718996	DRIHINXBEQZTTE-KKSKEVDBSA-N	377.356	2.996	30	40	GFEB	
CCc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40387895	WMTAYECXZNFTOZ-INIZCTEOSA-N	394.456	2.829	30	40	GFEB	
C=C(C)Cn1c(Cc2ccccc2O)nnc1N1CCN(c2ccccn2)CC1	669343236	XHYPOAGSUWQPDE-UHFFFAOYSA-N	390.491	2.872	30	40	GFEB	
CCOc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)cc1	60346455	WGZIBTUGJRGXLM-OAQYLSRUSA-N	377.400	2.607	30	40	GFEB	
Cc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c1O	3558862	NFIRHPIKLNOCRX-UHFFFAOYSA-N	396.399	2.576	30	40	GFEB	
N#Cc1nccnc1N1CC[C@H](COc2ccc(-c3cccc(F)c3)nn2)C1	1888896995	WQCTVBJYGQTDMX-AWEZNQCLSA-N	376.395	2.850	30	40	GFEB	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=N\Nc1cccc(C(F)(F)F)c1	100681809	WTWVPSDZEQZBTP-OYKKKHCWSA-N	390.321	2.752	30	40	GFEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc([N+](=O)[O-])cc1)N(C)CC3)OCO2	20412144	IKDXAAGIXLSOHZ-QGZVFWFLSA-N	396.399	2.944	30	40	GFEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccncc1	102502892	HUNNGUWFTCZGSZ-WOOAAIBNSA-N	397.450	2.984	30	40	GFEB	
CN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O	17136179	OSDYIWFZKNEIDO-INIZCTEOSA-N	383.429	2.688	30	40	GFEB	
N#Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1	6401699	OQBQTXIJRKLYGR-UHFFFAOYSA-N	399.472	2.750	30	40	GFEB	
C[C@H](C/C(O)=N/S(=O)(=O)CCC(=O)OCc1ccccc1)n1cccc1	89894543	ICXUNMKNAXFXOX-OAHLLOKOSA-N	378.450	2.859	30	40	GFEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccccc1F)OCO3	35311314	GRRCPGJMLXVZJO-UHFFFAOYSA-N	378.363	2.816	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H](O)C2)n(Cc2ccc(F)cc2)c1C	40001142	MZKRFLNYZFPDQV-GOSISDBHSA-N	384.455	2.559	30	40	GFEB	
CCOc1c(Br)cc(/C=N/NC(N)=S)cc1Br	96942741	OQLNEWDLTYJDDS-LHHJGKSTSA-N	381.093	2.777	30	40	GFEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\N=c1/[nH]c2ccccc2s1	13124284	PZMULTUPPXYPDS-CYVLTUHYSA-N	380.389	2.817	30	40	GFEB	
COc1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(C)C2=O)cc1	100295661	CLBLLAARXLHBNN-QGZVFWFLSA-N	383.473	2.963	30	40	GFEB	
CCCCCCCNc1nonc1/N=[N+](\[O-])C1([N+](=O)[O-])COC(C)(C)OC1	102902965	TWIBTVOUBAKKJK-JZJYNLBNSA-N	386.409	2.802	30	40	GFEB	
CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1=O	12875058	UOAWNNNGMRHGMX-NSHDSACASA-N	388.493	2.794	30	40	GFEB	
Cc1ccc(S(=O)(=O)/N=C(\O)[C@H](NC(=O)c2ccco2)C(C)C)c(C)c1	48475026	LDLPRDOOSDYODF-MRXNPFEDSA-N	378.450	2.996	30	40	GFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cccc(Cl)c2)cc1	7413687	KDIACOBPOVYFAN-UHFFFAOYSA-N	378.837	2.889	30	40	GFEB	
Cc1ccc(N/N=C(\C(=O)N2CCCC2)S(=O)(=O)c2ccccc2F)cc1	96511627	ODPUPSGVOVGOAQ-RELWKKBWSA-N	389.452	2.956	30	40	GFEB	
O=S(=O)(/N=C(\O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1cccnc1	97212408	QQQHFGOKILYVJG-UHFFFAOYSA-N	398.322	2.844	30	40	GFEB	
C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224898639	LUSRUUVILKPHEO-UHFFFAOYSA-N	375.406	2.935	30	40	GFEB	
Cc1nn(-c2ccc3nnc(C)n3n2)c2c1[C@@H](c1ccc(C#N)cc1)CC(O)=N2	40268471	XFJPJXOFOVJHKA-OAHLLOKOSA-N	384.403	2.922	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245227212	GEXPSGXEDGPCSY-AJLGQFKYSA-N	392.499	2.858	30	40	GFEB	
Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)c12	48286921	FGADGVGBVRYLIP-UHFFFAOYSA-N	388.431	2.638	30	40	GFEB	
CNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC)cc2)S1	17784086	LJQNEZYWEGJHSQ-WXVFVKJXSA-N	383.473	2.963	30	40	GFEB	
Cc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	100886566	TYMSGMVPYCGQGL-CMQBPOAVSA-N	386.498	2.910	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O	8645082	AQRCXONURWXYIY-VXKWHMMOSA-N	392.459	2.661	30	40	GFEB	
N#C[C@@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@H]21	8718030	XUYOWHYLTJFPPG-PXNSSMCTSA-N	378.436	2.899	30	40	GFEB	
C=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1	64985949	XMMPVQZHAWJXIH-IBGZPJMESA-N	386.473	2.562	30	40	GFEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl	408593404	QDYSMYUVXFPKBP-UHFFFAOYSA-N	380.853	2.822	30	40	GFEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)NC[C@H]1CCCO1	6943212	RLEPKUZOBBXJGH-XLTHYULKSA-N	377.901	2.811	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)c1	408615775	SCOBRCVELPXOMA-UHFFFAOYSA-N	389.477	2.503	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(F)cc3)CC2)c1	38946569	QGZJKARBLYZNIY-WOJBJXKFSA-N	377.419	2.785	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634785	ZSPURDCCBCHFRF-QTTXMIHLSA-N	388.461	2.756	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c1	20219608	GJQBCINFKDRJJZ-LJQANCHMSA-N	398.434	2.974	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1	5409139	QESJJQVOHZNTAP-WOOAAIBNSA-N	398.459	2.970	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1)c1ccco1	17208019	SIMYKALCCBIMQK-INIZCTEOSA-N	391.807	2.520	30	40	GFEB	
CC(C)(C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409807	XGFUEXMNOLXKBT-MGBSGCIJSA-N	383.404	2.913	30	40	GFEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)cc1	224860352	OTAMDLLGKVMGBT-UHFFFAOYSA-N	388.445	2.520	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2ccccn2)cc1	13640676	WEJPCUKVEKVQBZ-LJQANCHMSA-N	388.427	2.934	30	40	GFEB	
N#Cc1ccccc1NC(=O)Cn1cnc2ccc(Br)cc2c1=O	6112226	UNHWJOPFOGPDBV-UHFFFAOYSA-N	383.205	2.669	30	40	GFEB	
COc1ccc(N2CCN(C3=NC(=O)[C@@H](C#N)C4(CCCCCC4)N3)CC2)cc1	10342440	LQNKOXUQAPPSST-LJQANCHMSA-N	395.507	2.536	30	40	GFEB	
CC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1nnnn1-c1ccccc1	9075662	SPYQBQFNVZYNKH-OBGWFSINSA-N	383.393	2.677	30	40	GFEB	
C#CC[C@@H](OC(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1	83812485	PRZRICPCQCJEAA-OAHLLOKOSA-N	376.459	2.903	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)Nc2cc(C#N)c(Br)cn2)cc1	95466346	VGEVUUCRRZTUPT-UHFFFAOYSA-N	377.223	2.529	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@H]3COCCN3c3ccc(C#N)nn3)c2C)c1	95999482	DUMVDOKCIZZOFB-LJQANCHMSA-N	390.447	2.737	30	40	GFEB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1ccc3cc(OC)ccc3c1)N2	105628183	VHEJRMSSVVMFNX-GZTJUZNOSA-N	391.427	2.768	30	40	GFEB	
O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2ccc(-c3ccccc3Cl)o2)C1	5170618	ATJQOMPDQOEDFP-PBFYJAPKSA-N	397.909	2.585	30	40	GFEB	
CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cc1CNC(=O)OC(C)(C)C	202063890	YLFGCYKNOSRJQY-UHFFFAOYSA-N	378.278	2.804	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1	17044321	SCLVGSLHZLWOMK-LJQANCHMSA-N	397.427	2.934	30	40	GFEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccco2)C(C#N)(C#N)[C@@H]1c1ccco1	103077392	NMMIFVVJLCKHHO-FVQBIDKESA-N	396.355	2.561	30	40	GFEB	
CCCCCCCCCn1c(NCCCOC)nc2c1c(=O)[nH]c(=O)n2C	101461951	NHCVUWXTPAELGY-UHFFFAOYSA-N	379.505	2.622	30	40	GFEB	
C#CCOc1ccccc1CNC(=O)N[C@@H](c1ccccc1)c1nnc(C)n1C	72285324	KWBVAWTYMDCLCT-FQEVSTJZSA-N	389.459	2.724	30	40	GFEB	
C=CCO[C@@H](C)C(=O)Nc1ccc(N(CCOC)C(=O)[C@H](C)OCC=C)cc1	72300872	KHIPOPDNQMFSNE-IRXDYDNUSA-N	390.480	2.787	30	40	GFEB	
N#Cc1cnn2c(O)cc(CN(Cc3cccc(F)c3)C[C@@H]3CCCO3)nc12	1615352020	UDPJUOJFEJWLNW-SFHVURJKSA-N	381.411	2.627	30	40	GFEB	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@H]1O	5752025	ZRZNJUXESFHSIO-VLPPMJMESA-N	378.509	2.885	30	40	GFEB	in-vitro
Cc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	100886564	TYMSGMVPYCGQGL-LGCYAQKOSA-N	386.498	2.910	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1	102896757	QCIMBHASGFAOSY-WOOAAIBNSA-N	396.443	2.937	30	40	GFEB	
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cccc(C#N)c1	3497082	DZKCZKHBGRJWID-UHFFFAOYSA-N	380.433	2.663	30	40	GFEB	
C/C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)c1cccc([N+](=O)[O-])c1	408724306	ALSAAEFXQRMGNY-UCQKPKSFSA-N	396.455	2.816	30	40	GFEB	
COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1	4159201	TUXQJGHLHDZSOD-ZWHRXLKRSA-N	399.428	2.714	30	40	GFEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1	13801597	SYKYHMVZDRINRP-HRCADAONSA-N	381.480	2.767	30	40	GFEB	
CN(C(=O)COC(=O)c1cc(Br)ccc1O)C1(C#N)CCCCC1	6643762	YFUPDPFRHYPKCF-UHFFFAOYSA-N	395.253	2.996	30	40	GFEB	
COC(=O)C[N@@+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(O)cc1	252461037	KBIDLBJTJNLXFN-WMZHIEFXSA-O	386.468	2.869	30	40	GFEB	biogenic
C=CCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccccc2)S3(=O)=O)cc1	260836563	QWNMGHBVRFFYRJ-MGPUTAFESA-N	384.457	2.799	30	40	GFEB	
Cc1ccncc1CO[C@@H]1CCOC2(C1)CN(C(=O)c1cccc(C#N)c1)C2	575404823	OSVUCTJETMFUOU-HXUWFJFHSA-N	377.444	2.852	30	40	GFEB	
C=CCOc1ccccc1C(=O)NCc1ccc(C(=O)N2CCN(C)CC2)cc1	40111527	RQVABYVDNSDVFY-UHFFFAOYSA-N	393.487	2.569	30	40	GFEB	
CCc1ccc([C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2cccc(F)c2)cc1	12781926	SXADZVQRFLOMTJ-IBGZPJMESA-N	392.434	2.859	30	40	GFEB	
O=C(O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409064986	JVSWKRZAFDIAAL-REZTVBANSA-N	395.169	2.662	30	40	GFEB	
C=CCNC(=O)CSc1nnc(N2C[C@@H](C)C[C@@H](C)C2)n1Cc1ccco1	14171782	DWIXFXRLLONUEY-GASCZTMLSA-N	389.525	2.796	30	40	GFEB	
N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)o2)cc1	409394438	AJAOBHSCPLFDCP-GZTJUZNOSA-N	384.351	2.880	30	40	GFEB	
C=CCn1c(C)cc(C(=O)CN2CCN(CC(=O)Nc3ccccc3)CC2)c1C	23665169	VSCZZIBIMAYPQC-UHFFFAOYSA-N	394.519	2.730	30	40	GFEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(N4CCOCC4)o3)C2=O)s1	137587635	CJLAGPPXMWAEJV-JDZUWTCWSA-N	390.490	2.948	30	40	GFEB	
CO[C@H]1Oc2ccc(Cl)cc2C(=O)[C@@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137798	UEPNYMYZKAVLNT-WDEWIYFLSA-N	394.836	2.554	30	40	GFEB	
N#Cc1cccnc1N1CCN(CCCc2nc(-c3cccs3)no2)CC1	53215868	VKIOZNDHNWPHQO-UHFFFAOYSA-N	380.477	2.820	30	40	GFEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)cc1	104362167	KRXKBIOEEDNOMC-VUFUFPSDSA-N	390.395	2.874	30	40	GFEB	
CCS[C@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C	62716280	XNORFUJXPWKJTI-INIZCTEOSA-N	398.278	2.954	30	40	GFEB	
CCOC(=O)Cn1ncc([C@H](C#N)c2ccc3ccccc3n2)c(Cl)c1=O	28114789	QZARWKHQIQORBA-ZDUSSCGKSA-N	382.807	2.663	30	40	GFEB	
O=c1c2[nH]c3ccc(Br)cc3c2nc(O)n1/N=C/c1ccccn1	8769037	ZKVWCHMPXBLYFX-UFWORHAWSA-N	384.193	2.623	30	40	GFEB	
Cc1cc(OCC(=O)NS(=O)(=O)Cc2ccccc2C#N)ccc1Cl	69548385	NQVSDYRMTCCRFZ-UHFFFAOYSA-N	378.837	2.545	30	40	GFEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1cccc(F)c1)C1=C(CCCC1=O)N2	20635579	DWRZWEIKTDBMQJ-MRXNPFEDSA-N	395.438	2.599	30	40	GFEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OCC)c(OCC)c2)C1=O	408917019	KWWHXPKMZCDAJK-LFIBNONCSA-N	389.429	2.697	30	40	GFEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1	6349351	HGFZYFWNDNHRAE-SRZZPIQSSA-N	387.461	2.790	30	40	GFEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)c1cncnc1)Cc1ccccc1O2	12365584	DPYUDBUXZYMLTC-QFIPXVFZSA-N	378.476	2.922	30	40	GFEB	
CCO/C(O)=N/c1nnc(SCC(=O)Nc2cc(OC)cc(OC)c2)s1	32891720	WTQFSXAUEJSDDD-UHFFFAOYSA-N	398.466	2.868	30	40	GFEB	
COc1ccc(N2CCN(C(=O)C(=O)Nc3cc(Cl)ccc3C#N)CC2)cc1	10326904	JBDFGPRCHGZSSR-UHFFFAOYSA-N	398.850	2.508	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC	1084999	BGUDUSYJESZGHJ-MRXNPFEDSA-N	387.432	2.804	30	40	GFEB	
COc1cccc([C@H](CNC(=O)Nc2nn(C(C)(C)C)cc2C#N)N(C)C)c1	79072979	PIQUKANIUCOCBX-KRWDZBQOSA-N	384.484	2.943	30	40	GFEB	
CCOC(=O)C1=C(C)N(Cc2ccccc2)[C@@](O)(CC(=O)c2ccccc2)C1=O	2405436	PFMFLWHDWFGWON-HSZRJFAPSA-N	393.439	2.870	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(C)cc(C)c4)c(C)cn23)n(C)c1=O	12374095	FLSSVIPEBKIPMC-UHFFFAOYSA-N	377.448	2.640	30	40	GFEB	
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)cc1	12797387	IRWGXGPRUCNNDS-QGZVFWFLSA-N	388.537	2.734	30	40	GFEB	
COc1ccc(C(C)=O)cc1CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	17843497	LOBQEGLXKUKRPP-UHFFFAOYSA-N	391.471	2.656	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C(=O)NC1=S	408902973	SWUZEJCNEIHUTA-GXDHUFHOSA-N	397.412	2.976	30	40	GFEB	
Cc1cccc(Nc2nc3nonc3[nH]c2=N/N=C/c2ccccc2O)c1C	408728953	BGMSGHBCOPRLLW-KEBDBYFISA-N	375.392	2.947	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc2c(c1)OCCO2	224831680	AMMDKMCTONTDHG-UHFFFAOYSA-N	375.402	2.568	30	40	GFEB	
NC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1	1531383988	TXKFTNVTRFBQHP-AFUMVMLFSA-N	398.422	2.810	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	100181779	MBOJTMSKDIDBCS-LVQCIOKUSA-N	389.249	2.989	30	40	GFEB	
Cc1cccc([C@@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)c1	79053117	RAHHBMWARZWASR-KBPBESRZSA-N	376.409	2.682	30	40	GFEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCCCC#N)cc1	21712577	YVXXHCJFBVRMDZ-UHFFFAOYSA-N	388.445	2.981	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102798900	ZLZLIEYNCHTHBS-HVESIFNPSA-N	382.372	2.663	30	40	GFEB	
CCOC(=O)c1c(O)n(/N=C/c2ccc(Cl)cc2)n[n+]1Cc1ccccc1	33436112	MHLFEYSKYYUNJS-CIAFOILYSA-O	385.831	2.637	30	40	GFEB	
COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)N(C)CC[C@@]314	100393733	PCGGWLLGERNERR-XEKGUZQTSA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1cccc(N/N=C2/C=CC(=O)c3ncccc32)c1	102943236	IARJYLKIHZEOKG-XLNRJJMWSA-N	384.461	2.681	30	40	GFEB	
CC(C)NC(=O)c1cccc2c1CCCN2C[C@H](O)COc1ccc(C#N)cc1	10134567	NAQULNKSCRLOCN-SFHVURJKSA-N	393.487	2.889	30	40	GFEB	
O=C1C=CC=C2[C@@H]1C[C@@H]1C[C@H]2CN(CCCN2C(=O)c3ccccc3C2=O)C1	110760276	WTYVJNBYFNAPMW-FTRWYGJKSA-N	376.456	2.696	30	40	GFEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)cc(OC)c1OC	12890159	BLCUCBSJNHGPDF-UUASQNMZSA-N	386.356	2.792	30	40	GFEB	biogenic
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@H](O)COc1ccc(CC#N)cc1)C2=O	8395391	QBYJVWUXKOZUGO-ZWWNWMABSA-N	399.491	2.629	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C=O)NC(=O)OC(C)(C)C	218664029	BQXMCPXMFHMVIY-CPUCHLNUSA-N	387.885	2.703	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=Cc1ccc(O)c([N+](=O)[O-])c1	254555194	CPOJWCRVLFEHQU-UHFFFAOYSA-N	389.165	2.838	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)[C@H](O)C[C@H]1[C@@H](C=C(C)C2=O)C1(C)C	958322887	OOXYZWRLZYABQX-XFXBEWCHSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccccc2)[C@@H](C#N)C(=O)N3)cc1	21005787	KGFZQAXZKULVJQ-HZPDHXFCSA-N	387.399	2.746	30	40	GFEB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)ccc1OCc1ccccc1C#N	409370135	LTXAUUPYZNAZKS-KRWDZBQOSA-N	389.415	2.712	30	40	GFEB	
CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc(Br)c(C(=O)O)c1	63346546	WYXADVYNESNCLO-UHFFFAOYSA-N	395.234	2.844	30	40	GFEB	
COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCCC#N)c3ccccc32)cc1OC	4559144	NVWMUDKPRLISCB-JOCHJYFZSA-N	394.427	2.815	30	40	GFEB	
CN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccccc2C#N)cc1	7278727	PYFQPWDKZAMXHG-FQEVSTJZSA-N	399.516	2.994	30	40	GFEB	
N#C[C@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc12	19961519	WNEHHMOJUQDMSC-IAGOWNOFSA-N	385.427	2.747	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cc(C)ccc2OC)cc1	9919344	IHCPRZNWUQLKQM-HNNXBMFYSA-N	388.489	2.959	30	40	GFEB	
N#C[C@H](C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1nc2ccccc2s1	89874975	XGHSVUHWLHCLMN-UKRRQHHQSA-N	376.441	2.916	30	40	GFEB	
COC(=O)c1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408756919	VHEMYOFHWADDPC-NBZOHKLQSA-N	395.440	2.548	30	40	GFEB	
C#CCN/C=C(\C(=O)OCC)C(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl	255187310	CRIQCDBPEKRUSZ-CLFYSBASSA-N	389.166	2.893	30	40	GFEB	
N#CC1=c2/c(=C/c3cccs3)c(N)c(C#N)n2C(=O)[C@H](c2cccs2)S1	4517253	AYOWMZYLLLHKRE-ZBZNSMLMSA-N	394.506	2.654	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1	11981376	AGDAHXVEUNVESI-UHFFFAOYSA-N	395.484	2.831	30	40	GFEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1[N+](=O)[O-]	959836	VOTACXJPHQNWTC-ZDUSSCGKSA-N	384.417	2.965	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc1C	12624387	GYEYFTAZJKSSSD-YJYMSZOUSA-N	388.493	2.973	30	40	GFEB	
N#CC1(NC(=O)CN[C@H](C(=O)Nc2ccccc2)c2ccccc2)CCCC1	58264478	UGMKARNDELMXBZ-FQEVSTJZSA-N	376.460	2.909	30	40	GFEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18199455	RVRIHIYYXOHDMV-GFCCVEGCSA-N	378.215	2.935	30	40	GFEB	
C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OC)c1O	4472400	SPZKOCLTHFFCIC-GMROUXNLSA-N	377.418	2.727	30	40	GFEB	
COc1ccccc1OCC#CCNC(=O)c1ccc(Cn2ccnc2)cc1	90610330	BLCMLIPKBATCCG-UHFFFAOYSA-N	375.428	2.752	30	40	GFEB	
CCCCCCCN(CCCO)C(=O)C(=O)Nc1ccc(OC)cc1OC	103014730	CXVQZZITERSKCX-UHFFFAOYSA-N	380.485	2.824	30	40	GFEB	
C=CCn1c(COc2cccc(Br)c2)nnc1SCC(=O)O	26468962	WBHKUIHLDHBTLC-UHFFFAOYSA-N	384.255	2.982	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Oc3ccc4c(c3)CCC(=O)N4)CC2)nc1	42887530	AOPNHTFIGQTCBF-UHFFFAOYSA-N	376.416	2.660	30	40	GFEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(O)cc2)cc1OC	902961	NSQXNJFPGXGXRB-HXUWFJFHSA-N	397.427	2.937	30	40	GFEB	
CCCOc1ccc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)cc1	12436867	IHRCPYRQZDGLFX-SDXDJHTJSA-N	384.505	2.977	30	40	GFEB	
N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	13573534	LYRQDTRYWQEBHV-HNNXBMFYSA-N	395.400	2.718	30	40	GFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)cc1	101478507	RHGRVMBEVRJHSC-SELCWUDQSA-N	398.846	2.898	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Cl)cc2)cc1	17778204	IVOKMRWSEARREH-QGZVFWFLSA-N	387.819	2.919	30	40	GFEB	
COc1ccccc1C/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1	21861988	LOUPVYBRCHGEIL-MRXNPFEDSA-N	387.436	2.951	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)c(S(=O)(=O)N2CCCC2)c1	59523120	NEEHGDJDPHRWRS-LDADJPATSA-N	390.421	2.531	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@@H](CN2CCN(c3ncccc3C#N)CC2)C1	67376118	BSUNRLXAJBGWDY-KRWDZBQOSA-N	385.512	2.722	30	40	GFEB	
N#Cc1ccc(Cl)cc1N=C[C@@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408537348	VJWBSKUIEILHSU-WYURAEBNSA-N	384.823	2.797	30	40	GFEB	
CCOc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	408538030	YOFSALNNHLRKCP-QGZVFWFLSA-N	381.388	2.695	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C	32505713	AFZSSDSLKRUFJG-GZNHUINESA-N	380.535	2.951	30	40	GFEB	
C[C@H](CC(F)(F)F)CS(=O)(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	594754631	SNTFVLCXIMEKFA-ZBFHGGJFSA-N	389.443	2.615	30	40	GFEB	
CCOc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1	49006178	DMJHQFQFQZEACW-UHFFFAOYSA-N	392.390	2.958	30	40	GFEB	
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1	575613441	QQVINCYLRSZAEA-KRWDZBQOSA-N	391.880	2.980	30	40	GFEB	
C=CCc1c(OCC(=O)NCc2ccccc2)ccc2nc3n(c(=O)c12)CCC3	20760714	RXYBVWFRZDLHTN-UHFFFAOYSA-N	389.455	2.766	30	40	GFEB	biogenic
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)Cc1ccc(C#N)cc1F	12888852	VWDLLPKXAOJPEH-AWEZNQCLSA-N	380.423	2.893	30	40	GFEB	
Cc1nc(SCC(=O)NC[C@H]2COc3ccccc3O2)c(C#N)c(C)c1C	5089479	WZBOFABYSWZQOL-HNNXBMFYSA-N	383.473	2.927	30	40	GFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1O	18042098	VZTJHNCVMQIXPU-LJQANCHMSA-N	397.427	2.670	30	40	GFEB	
N#CC1(NC(=O)COC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCCC1	6654606	AGXPSCKYOSHORP-UHFFFAOYSA-N	381.388	2.641	30	40	GFEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	218091944	WPVLFFJGTOQBBB-CMKODMSKSA-N	385.441	2.708	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	32635409	SLHIDPOPKXAMHE-SYWZAZHRSA-N	384.498	2.926	30	40	GFEB	
CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N(C)C)o2)nc1C#N	71288285	PIUYJHFDRPXEBD-UHFFFAOYSA-N	386.433	2.693	30	40	GFEB	
COC(=O)c1ccc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc1	49672601	OVEOLGYJJOLJJI-IBGZPJMESA-N	381.407	2.635	30	40	GFEB	
COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@]2(C)C1=O	5051929	BDQNCUODBJZKIY-LBOFVRMSSA-N	390.476	2.611	30	40	GFEB	in-man
C=CCNC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O	13686844	GQCCWPYGDMTCNE-UHFFFAOYSA-N	391.427	2.617	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)s1	1776001750	JQBPXZPVOZTTMP-HNNXBMFYSA-N	377.491	2.803	30	40	GFEB	
C=CCNc1nc(N2CCN(C)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2	10157682	GOECYKVCDHBTII-QGZVFWFLSA-N	377.492	2.739	30	40	GFEB	
C[C@H]1CCC[C@@H](C)N1C1=NC2(CCN(Cc3ccccc3)CC2)[C@H](C#N)C(=O)N1	20673325	MVYZYFSMRHOJSP-WSTZPKSXSA-N	393.535	2.910	30	40	GFEB	
Cc1cc(Br)c(NC(=O)CSc2nc(=N)c(C#N)c[nH]2)cc1C	408600023	REUYUXFROZKYPL-UHFFFAOYSA-N	392.282	2.871	30	40	GFEB	
COc1ccc(Cl)cc1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2	48461610	LOYOAUDGXQZIBE-UHFFFAOYSA-N	383.809	2.813	30	40	GFEB	
O=C(O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br	4812563	WCUXJPPSZJCSIV-UBKPWBPPSA-N	395.169	2.662	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCN(C3=NN=C(c4ccccc4)CS3)CC2)c1	36709918	OBCGVERMTJLVEJ-UHFFFAOYSA-N	389.484	2.823	30	40	GFEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)c1	104391812	DLTAOKLFENZPFD-BBMQJAGTSA-N	376.368	2.786	30	40	GFEB	
COc1ccc(/C=N/n2cnc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1	2366441	DTCOAVJGTQBUJT-LSHDLFTRSA-N	378.388	2.786	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1	3533395	FESBIYPULSSCID-UHFFFAOYSA-N	378.837	2.819	30	40	GFEB	
N#Cc1ccc(COC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1	5280323	ILNBZGWKFVNMIL-UHFFFAOYSA-N	399.453	2.527	30	40	GFEB	
C#CC(CC)(CC)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	7724404	NRQYKIGUCUCEJG-UHFFFAOYSA-N	380.485	2.535	30	40	GFEB	
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cc(N(C)C)ccc3C#N)ccc21	84718335	LTBIKXLZLWHGSZ-UHFFFAOYSA-N	398.488	2.724	30	40	GFEB	
C/N=C1/S/C(=C\c2cc(Br)c(OC)c([N+](=O)[O-])c2)C(=O)N1C	408857459	OJHRNXZNJSEYTD-SHFOXUSYSA-N	386.227	2.898	30	40	GFEB	
CN(Cc1ccccc1)C[C@@H](O)CN1CCC(Oc2ccc(C#N)cc2)CC1	609147477	FDVJNFMWMUXYAM-OAQYLSRUSA-N	379.504	2.894	30	40	GFEB	
Cc1nc2c(c(N3C[C@@H]4CN(c5ncc(C#N)cc5Cl)C[C@H]4C3)n1)CCC2	1888869692	OVBODILIAQFBDB-HUUCEWRRSA-N	380.883	2.766	30	40	GFEB	
CC/N=C1/S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC	100865896	IYEGPQJGKMWXLX-IEBXDZTQSA-N	397.522	2.820	30	40	GFEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3c(C#N)cnn32)cc(OC)c1OC	44901548	AXLZZBMJPXUGNZ-SFHVURJKSA-N	380.404	2.803	30	40	GFEB	
CCOCCN1C(=O)[C@@H](Oc2cccc(C#N)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	58085211	QBQCPUPDJFOBIE-OALUTQOASA-N	381.388	2.834	30	40	GFEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408741152	ODMVUIIMBWLPIR-YFEUJDIGSA-N	382.336	2.940	30	40	GFEB	
CC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])Sc1nnnn1-c1ccc(C)cc1	9438960	SFJFQYIRFZRQSA-KNTRCKAVSA-N	397.420	2.986	30	40	GFEB	
CCCOc1ccccc1[C@@H](CC(C)C)Nc1c(C#N)c(=O)n(C)c(=O)n1C	72307325	XMCCVJQOSDHBNP-QGZVFWFLSA-N	384.480	2.944	30	40	GFEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccccc1)C1=C(C[C@H](C)CC1=O)N2	14165130	HAUOYKKGARMQCZ-GTNSWQLSSA-N	384.461	2.811	30	40	GFEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(N(C)CCC#N)cc1	19418902	MTWUQPJYDDSVSN-UHFFFAOYSA-N	383.448	2.617	30	40	GFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncccc3Cl)CC2)CC1	1889103540	HNBLWFKCXQZYLN-UHFFFAOYSA-N	390.959	2.750	30	40	GFEB	
C=CCNc1nnc(S[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)s1	100118796	KGDCOZYEWALLSS-LBPRGKRZSA-N	376.463	2.569	30	40	GFEB	
C=CCNC(=O)[C@H](C)Sc1nnc([C@H]2COc3ccccc3O2)n1CC=C	7172171	DLUGWPRKSCPCOQ-XJKSGUPXSA-N	386.477	2.759	30	40	GFEB	
C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCN(C(=O)C(C)C)C3)nn2c1C	257291762	QIMVAZAKGCJUPC-KRWDZBQOSA-N	397.523	2.553	30	40	GFEB	
Cc1cc(=O)c(C(=O)N(CC#N)C2CC2)nn1-c1ccccc1C(F)(F)F	60060802	CXMVZUNRCLTINE-UHFFFAOYSA-N	376.338	2.688	30	40	GFEB	
CC(=O)/N=C1\NC(=O)/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)S1	18254844	VDIZSQZOSXIMFI-REZTVBANSA-N	383.429	2.929	30	40	GFEB	
Cc1c(/N=C(\S)NC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C	641709	AJFYHJCEHHBKIO-UHFFFAOYSA-N	396.472	2.597	30	40	GFEB	
O=[N+]([O-])c1ccccc1/C=N/NS(=O)(=O)c1ccc(Br)cc1	695696	SSYSJUILECCAHA-OQLLNIDSSA-N	384.211	2.670	30	40	GFEB	
COc1ccc(-n2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)cc1OC	3252003	WDZCFUXSEPUEGD-UHFFFAOYSA-N	394.358	2.802	30	40	GFEB	
COc1ccc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1	3323401	VQPBLPVXJPWLSP-DHZHZOJOSA-N	375.384	2.685	30	40	GFEB	
CC(C)(C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408437	QPGKDXWCBVKBMO-MWDDYTRKSA-N	383.404	2.913	30	40	GFEB	
C=CCn1cnnc1SCCS(=O)(=O)c1ccc(Br)cc1	11539620	PALTWPIFWCVJMS-UHFFFAOYSA-N	388.312	2.793	30	40	GFEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N/N=c4\[nH]ccs4)C3=O)n2)cc1	4756195	NMGCHCDWGNHOQO-ZHZULCJRSA-N	398.473	2.888	30	40	GFEB	
C#CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O	408867680	METCRHQRZODROV-PTNGSMBKSA-N	394.358	2.513	30	40	GFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	408718995	DRIHINXBEQZTTE-CGCVVEAISA-N	377.356	2.996	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)OC)o2)C(=O)NC1=S	408960451	FVVMTDNTYFNZJE-RVDMUPIBSA-N	396.424	2.546	30	40	GFEB	
Cc1ccc([C@@H]2c3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	67320933	IYUGDQRYFUOFQO-BPUTZDHNSA-N	377.448	2.538	30	40	GFEB	
C[C@@H]1CN(C)C[C@H](C(=O)N[C@@H](C#N)c2ccc(OCc3ccccc3)cc2)O1	527557049	TUQGWNATEBBSJA-TYCQWZJGSA-N	379.460	2.666	30	40	GFEB	
C#CCOc1c(Br)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OC	2776047	OPLSQINLKRODDJ-UHFFFAOYSA-N	395.205	2.689	30	40	GFEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	7872035	ZOKXKXLBUYBEDC-ZDUSSCGKSA-N	375.425	2.685	30	40	GFEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc2c(c1)OCO2	959861	NFDFMOQKJUYDCZ-CQSZACIVSA-N	383.429	2.785	30	40	GFEB	
Cc1nc2cc(C(=O)OCC(=O)N(C)CCC#N)ccc2n1-c1ccccc1	4289301	AELLYRPKFTZGFO-UHFFFAOYSA-N	376.416	2.863	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccccn1	5408679	IYERVTHPDQSSIQ-SELCWUDQSA-N	383.423	2.594	30	40	GFEB	
N#C[C@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218212559	BHNHTDKSYHTJQC-YESZJQIVSA-N	392.274	2.891	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCOc2ccccc2C)cc1)S(C)(=O)=O	223923734	BFTNPIIFZWXHLL-UHFFFAOYSA-N	388.489	2.756	30	40	GFEB	
Cn1ccnc1C(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@H]1c1csc(Br)c1	528969200	PPKIRFAQRKEZJN-AXFHLTTASA-N	378.251	2.939	30	40	GFEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1	100257148	FKHJQMCFOVTEGS-CQSZACIVSA-N	384.432	2.581	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cs1	10135174	MZOQDUCGQRFAHZ-UHFFFAOYSA-N	377.422	2.512	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1	11087142	CJSVVROLTWZZBW-QGZVFWFLSA-N	379.464	2.661	30	40	GFEB	
COc1cc(Cl)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1OC	408588338	JAUIFFNXRYQKRZ-BWGWNULDSA-N	386.835	2.744	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c(C)c2)C1=O	409086846	BMTLWNNYQLKYSU-UVTDQMKNSA-N	375.446	2.961	30	40	GFEB	
CCn1c(SC[C@H](O)COc2ccccc2C#N)nnc1-c1cccnc1	601957662	VNGRHVNRFLZUGT-MRXNPFEDSA-N	381.461	2.764	30	40	GFEB	
CC(C)CNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585294644	STWSVIQIHQVVEY-CQSZACIVSA-N	399.524	2.765	30	40	GFEB	
N#C[C@]12CN(Cc3ccccc3)C[C@](C#N)(C(=O)NC1=S)C21CCCCC1	20348081	FPBMSBMJIXUEBT-UXHICEINSA-N	378.501	2.930	30	40	GFEB	
O=[N+]([O-])c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1	695268	DQVKVFDLLPCWIG-OQLLNIDSSA-N	384.211	2.670	30	40	GFEB	
COc1cccc(OC)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	646741	OIODOIGLBXJFNI-UHFFFAOYSA-N	386.429	2.921	30	40	GFEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O	113833369	ARHPLZQFENDFJT-UNOMPAQXSA-N	387.395	2.785	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2)n(C)c1=O	4249460	FBICJDQPYLNEHP-GFCCVEGCSA-N	385.855	2.524	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1ccccc1	5652137	RMSBMXACZCJCJH-UHFFFAOYSA-N	386.462	2.647	30	40	GFEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1n[nH]c2c1CCC2	19827546	VAJNMIOESWPILC-SRFURKKRSA-N	381.421	2.901	30	40	GFEB	
N#Cc1ccccc1OCC(=O)N1N=C2CCCCC[C@H]2[C@@]1(O)C(F)(F)F	408562907	GRPKCEOHSDGTRU-CXAGYDPISA-N	381.354	2.966	30	40	GFEB	
O=[N+]([O-])c1cc(/C=N\NC(=S)NCc2ccccc2)ccc1SCCO	32124916	MTNWPRVJADIUGZ-UNOMPAQXSA-N	390.490	2.677	30	40	GFEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(F)c1)S(C)(=O)=O	220471091	GPGVQLYOYXEJSJ-CYBMUJFWSA-N	375.425	2.685	30	40	GFEB	
C=CCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(S(N)(=O)=O)ccc21	100874581	CUTRSEVNKURHER-ZZEZOPTASA-N	387.486	2.586	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccs2)c(S(=O)(=O)N2CCCC2)c1	59488758	LBYGDZKUMOEAGQ-LFIBNONCSA-N	380.451	2.887	30	40	GFEB	
COC(=O)c1cccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)c1C	409231295	JROBXQRYOZMEDB-OEAKJJBVSA-N	396.443	2.770	30	40	GFEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc([N+](=O)[O-])c1O	408936040	JRVIADBPHMQZID-PXNMLYILSA-N	391.296	2.962	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408536917	UABYSEAWGUFOFW-CQSZACIVSA-N	396.359	2.513	30	40	GFEB	
Cc1cc(NC(=O)N2CCC[C@@H](N3CCCC3=O)CC2)c(C#N)cc1N(C)C	565293743	NTCXEHOFOUBXIT-QGZVFWFLSA-N	383.496	2.942	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315319	HTDSGLBLFRDTQN-MBNPTUNVSA-N	398.525	2.511	30	40	GFEB	
Cc1sc2nc(CS[C@@H](C)C(=O)NC3(C#N)CCC3)[nH]c(=O)c2c1C	63476987	HTGQGYWFEKPQJE-NSHDSACASA-N	376.507	2.786	30	40	GFEB	
N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21	4724209	RMVVRBHESVRWTA-OAQYLSRUSA-N	378.384	2.526	30	40	GFEB	
C=CCNC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ncccc1C	7188443	SQTOYFNTDBWYJS-AWEZNQCLSA-N	380.473	2.872	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634784	ZSPURDCCBCHFRF-VTNSMKTPSA-N	388.461	2.756	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(C#N)c2)ccc1OC	15738892	ZLLLCTQDIGRWAB-UHFFFAOYSA-N	387.461	2.850	30	40	GFEB	
N#C[C@@H](c1ccc(O)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	142396079	WYWOPPZPCDNOMO-LBPRGKRZSA-N	389.198	2.589	30	40	GFEB	in-vitro
CCN(CC)C(=O)CN1C(=O)/C(=N/OC(=O)c2ccccc2C)c2ccccc21	30836373	KDTCWHBDGDSCDL-BSYVCWPDSA-N	393.443	2.771	30	40	GFEB	
CCCCCCCCCCN(CCOCCOCCO)C(=O)CCC(=O)O	100924191	ROGHGMQGVBZDJF-UHFFFAOYSA-N	389.533	2.846	30	40	GFEB	
COc1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(F)cc43)c2=O)cc1OC	2298888	BMEOHQNRBRXQFZ-ZVBGSRNCSA-N	382.351	2.622	30	40	GFEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccccc1	3520072	ZVLFBHIJCQTFDW-UHFFFAOYSA-N	376.445	2.986	30	40	GFEB	
CCOc1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccccc1OC	5484686	MVXLVBQLQOVLAH-OAHLLOKOSA-N	376.416	2.961	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1/C=N\Cc1ccccn1	408534999	NEKAXVLONGSRKG-ISNLTARASA-N	390.321	2.570	30	40	GFEB	
CCn1cc([C@@H]2C/C(=C3/C(=O)C=C(C)OC3=O)NN2c2ccccc2)c(C)n1	102450184	RHLDTFGODUPAAX-ONZPZFSWSA-N	378.432	2.951	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1	102741391	IAQKXXNUCPAOIT-WOOAAIBNSA-N	390.443	2.546	30	40	GFEB	
C[C@H](CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	3339930	BCPYTCAXSRUNCD-MRXNPFEDSA-N	393.443	2.833	30	40	GFEB	
C=CCn1c(SCCOc2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	12786776	JLZDVNJCNMWIEZ-CYBMUJFWSA-N	397.497	2.676	30	40	GFEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CC=C)CCCC3	3580378	KOOGGDNIVLBGNA-UHFFFAOYSA-N	375.519	2.917	30	40	GFEB	
Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cc([N+](=O)[O-])ccc3C)C2=O)cc1	408534868	MTGDLTXGDUHGFE-HNNXBMFYSA-N	380.360	2.813	30	40	GFEB	
C[C@@H](On1nnc2ccc(C(F)(F)F)cc21)C(=O)Nc1ccc(C#N)cc1	7975340	QPHORCSYAFOAOU-SNVBAGLBSA-N	375.310	2.778	30	40	GFEB	
C[C@@H]1CN(C(=O)c2ccco2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	96579312	VQAFWFXPBNSCPQ-NUMWXTGKSA-N	393.490	2.795	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1Br	33957514	MBOJTMSKDIDBCS-PTLPAATBSA-N	389.249	2.989	30	40	GFEB	
N#Cc1ccc(O[C@@H]2CCN(C(=O)N[C@@H]3CCN(c4ccccc4F)C3)C2)nc1	574621292	ZVVNFQFFHJBJBD-IAGOWNOFSA-N	395.438	2.534	30	40	GFEB	
Cc1c(C)n(CCO)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12	95101277	OXVDANWYNKWWEX-AFPJDJCSSA-N	398.854	2.892	30	40	GFEB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N/NC(N)=S)c1ccccc1	5918493	ARKTXRWLFSNKQK-PJMHOZITSA-N	385.445	2.543	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccccc1	104189186	YMYHXLPRNGVXEV-WOOAAIBNSA-N	388.427	2.790	30	40	GFEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1OC	40139508	RBTKNBUMSYUNPU-WEVVVXLNSA-N	385.416	2.733	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318213	DXVJTKISPVWSDW-RGEMVIMISA-N	380.535	2.951	30	40	GFEB	
COc1ccc(C(=O)CSc2nc(N)nc(SC)c2C#N)cc1OC	2318468	WBRHHBIZILXLIR-UHFFFAOYSA-N	376.463	2.645	30	40	GFEB	
N#CCCN(C(=O)CSc1nnnn1Cc1ccccc1)c1ccc(F)cc1	14676634	HMXZJMWRLOQISJ-UHFFFAOYSA-N	396.451	2.899	30	40	GFEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccco1	5158455	NKVOCCJCDWLBJZ-SFQUDFHCSA-N	378.410	2.808	30	40	GFEB	
CCc1c(C)sc(N[C@@](NC(=O)OC)(C(=O)OC)C(F)(F)F)c1C#N	2287160	BZPPRZBFQKRNRD-CYBMUJFWSA-N	379.360	2.690	30	40	GFEB	
CCc1ccccc1N1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	11907242	NOIKEVKTQBQWIS-IEAPLQLESA-N	380.535	2.897	30	40	GFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N1CCc2ccccc21	4828114	JKPIIOMCOLVIGO-AWEZNQCLSA-N	377.400	2.673	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)CC(=O)N2	4944253	KGXLWOMOWBNBLG-NSHDSACASA-N	390.262	2.732	30	40	GFEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OCc4ccccc4)cc3)[C@@]12C#N	103010391	ZHHDGKXVWDXDGN-SESVDKBCSA-N	388.427	2.700	30	40	GFEB	
COc1cc(OC)cc([C@H](NC(=O)c2ccc(C#N)cc2)c2nccn2C)c1	12507189	VJWMUYQAIQTEFK-IBGZPJMESA-N	376.416	2.828	30	40	GFEB	
COc1cc([C@@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC	20638009	CDMRKIFWCTVVEZ-YVEFUNNKSA-N	378.388	2.743	30	40	GFEB	
C=CCN(C(=O)COC(=O)c1nccnc1N)c1nc(-c2ccccc2)cs1	5040525	WQONPMKSELRGAC-UHFFFAOYSA-N	395.444	2.558	30	40	GFEB	
C=CCOc1ccc(NC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	4702972	RHVBHZNBSAADHD-UHFFFAOYSA-N	384.432	2.566	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1	6785961	SBBVUGZAOPZEJK-BDJLRTHQSA-N	378.889	2.851	30	40	GFEB	
N/C(Cc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1	4811486	NAAWAAUZEXVLSB-UHFFFAOYSA-N	378.728	2.828	30	40	GFEB	
COC(=O)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1	100281679	WIXFZKNYTQEESX-CAPFRKAQSA-N	381.348	2.572	30	40	GFEB	
COc1ccc2nc(SCC(=O)Nc3ccccc3C(N)=O)c(C#N)cc2c1	862116	PUROYRQYKCUSRE-UHFFFAOYSA-N	392.440	2.945	30	40	GFEB	
O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccc(O)cc1	1306382	CHSVNAVLZIRSQB-UFWORHAWSA-N	399.204	2.521	30	40	GFEB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC1=C[C@H](C#N)C(=O)N[C@@]12O	118936580	PNCUWLXPFXZHKG-PVJAXUAASA-N	382.504	2.805	30	40	GFEB	
COc1ccc(S(=O)(=O)/N=C(\O)c2c(C)oc(C)c2C)cc1NC(C)=O	48477319	QKXRFAITXWQNPX-UHFFFAOYSA-N	380.422	2.865	30	40	GFEB	
N#C[C@]1(N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218213048	JYJPZUXQTQVZKS-PMPSAXMXSA-N	377.263	2.610	30	40	GFEB	
C=CCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	223414760	GUCNNLIQUCAYHT-UHFFFAOYSA-N	393.277	2.562	30	40	GFEB	
COc1ccc(CCNC(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)cc1	90607649	QJEMMSLUUUZXDX-UHFFFAOYSA-N	380.448	2.757	30	40	GFEB	
C/C(=N\OCC(=O)N[C@@H]1CCCC[C@@H]1O)c1ccc(Br)s1	585079484	AVRSRJDPKCCWIY-SIIJHCCQSA-N	375.288	2.671	30	40	GFEB	
CSCC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cccc(C#N)c3)ccc(=O)n1C2	5397094	XAQHEMVGPQEXJA-DOTOQJQBSA-N	379.485	2.696	30	40	GFEB	biogenic,in-vitro
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nonc1-c1ccccc1F	79019265	GOGDHTCOIQQMNZ-UHFFFAOYSA-N	381.367	2.624	30	40	GFEB	
Cc1ccc(C(=O)[C@@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1	35448680	OULYXANAZGSPAL-LJQANCHMSA-N	387.443	2.902	30	40	GFEB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2sc3c(c2C#N)CCC3)C1=O	408528258	FQWNMBXSGQZTLW-GXDHUFHOSA-N	392.440	2.996	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(CCCC)cc2)n(C)c1=O	13540265	HVXIZFADVOSPOQ-UHFFFAOYSA-N	379.464	2.577	30	40	GFEB	
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)O2	64988586	GXBNJLTUYODDKP-IBGZPJMESA-N	399.472	2.617	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCc2ccccc2OC(F)F)cc1	14146356	HQACFEURQPNAJI-UHFFFAOYSA-N	395.383	2.557	30	40	GFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	1529453779	SUAWJSRCKSHPRX-AESFGFFXSA-N	387.233	2.542	30	40	GFEB	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(N)nc(=O)c32)cc1	2339714	LYWBLRCRJLROHG-HNNXBMFYSA-N	380.448	2.951	30	40	GFEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1	409363165	UVQYUCPJBRHNTD-UHFFFAOYSA-N	375.344	2.683	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(Cl)c2)n(C)c1=O	9157003	PWOYGOXEXDGQQM-UHFFFAOYSA-N	385.855	2.586	30	40	GFEB	
N#Cc1ccsc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	9156286	JZMZJPYYEVVAPO-CYBMUJFWSA-N	393.465	2.798	30	40	GFEB	
CCCCCCCCCCN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	96019491	YTWJEXMGOCSUFU-UHFFFAOYSA-N	388.516	2.770	30	40	GFEB	
CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@](O)(C[C@H](C)[S@@](=O)CC)CC1=O	642772045	HCOUNBHCRODVOL-NCDKUZFQSA-N	391.917	2.975	30	40	GFEB	
O=C(Nc1ccccc1F)[C@H]1CC(=O)N(CCO)/C(=N/c2ccccc2)S1	1101415	FYZQIWMBEUTOAK-BSBNDGSWSA-N	387.436	2.778	30	40	GFEB	
COC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(C(C)=O)C2	4281088	BLNJYUNESQHLMT-UHFFFAOYSA-N	383.429	2.563	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(OC)c(OC)cc21	101035604	PJTVCGSIDZJTOH-XDOYNYLZSA-N	377.425	2.966	30	40	GFEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnnn1-c1ccccc1	2617682	YUJMCMKDBFEMHI-UHFFFAOYSA-N	394.460	2.710	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	6295783	NYTBFMZUOGAABC-CQSZACIVSA-N	381.407	2.733	30	40	GFEB	
O=C(O)c1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2N2CCOCC2)c1	1241501	INAVFLZQQLYWCZ-XLNRJJMWSA-N	378.384	2.913	30	40	GFEB	
Cc1cccc([C@H]2CCCN2CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)c1	55910063	CZURBUYZJWWVNO-HXUWFJFHSA-N	393.491	2.649	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2	12808317	ISWLKTRHCVAXGZ-CQSZACIVSA-N	382.416	2.984	30	40	GFEB	
CCOc1ccccc1/C(O)=N/S(=O)(=O)c1cncc(Br)c1	95377470	QCWFXEMNAQAGOS-UHFFFAOYSA-N	385.239	2.936	30	40	GFEB	
C#CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(-n2cncn2)c(C(F)(F)F)c1	72268186	GIKKQHAKDMFOGX-AWEZNQCLSA-N	393.369	2.932	30	40	GFEB	
N#Cc1c[nH]c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nc1=N	408600478	ZOFVWCVASYUIJW-UHFFFAOYSA-N	398.673	2.908	30	40	GFEB	
C=CCNC(=O)CSc1nnc2c(n1)[nH]c1ccc(Br)cc12	35312772	UHMDMOAHKDARNY-UHFFFAOYSA-N	378.255	2.663	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507512	VLEATKIKGWRBMS-FTFAEBDGSA-N	398.525	2.655	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	13142622	SWKVXATYIDRWNL-SGVFRHMUSA-N	379.290	2.615	30	40	GFEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	13207844	FQJLFIRNGAZTKN-KRWDZBQOSA-N	396.355	2.648	30	40	GFEB	
COc1ccccc1C(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C#N	872037	VGWIVZMABOKISY-UHFFFAOYSA-N	385.445	2.662	30	40	GFEB	
CCN1C(=O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)c2ccccc21	409195918	SNDJQVVEWXRRCL-QGOAFFKASA-N	399.472	2.862	30	40	GFEB	
COCc1cc(C)nc(N/N=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C#N	5128095	KISCDLFHIXEKEA-AWQFTUOYSA-N	385.380	2.780	30	40	GFEB	
CC[S@@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1sccc1C#N	21621934	HCKLVUMSLWKETN-FTJNGKRUSA-N	376.459	2.931	30	40	GFEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N1CCc2ccccc21	4828115	JKPIIOMCOLVIGO-CQSZACIVSA-N	377.400	2.673	30	40	GFEB	
CCCOc1ccccc1/C=C1/SC(N2CCN(CCC#N)CC2)=NC1=O	28120593	WYSXUGGZXHNAJC-OBGWFSINSA-N	384.505	2.977	30	40	GFEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5249750	ZEOBFFXQIMWBPS-OEEGZLJJSA-N	379.290	2.615	30	40	GFEB	
N#Cc1ccc(Cl)cc1N=C[C@H]1C(=O)NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C1=O	408537347	VJWBSKUIEILHSU-KHJVZFFJSA-N	384.823	2.797	30	40	GFEB	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1Cc1c2nc(C#N)c(N)[n+]1[O-]	5410876	NSCWQVJPXGQDPH-WHQBULMTSA-N	380.492	2.506	30	40	GFEB	
COc1ccc(CC(=O)Nc2c(C#N)c(C)nn2-c2nc(C)cc(C)n2)cc1	14608419	CKEMQZNAEYNJIM-UHFFFAOYSA-N	376.420	2.649	30	40	GFEB	
C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1	21679344	HKQBZPUTPQTKJZ-OAHLLOKOSA-N	380.400	2.950	30	40	GFEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1	12787651	AOUGUMXMCDDNMK-UHFFFAOYSA-N	389.429	2.641	30	40	GFEB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C#N)cc1	3403401	MDINZLQHNVUYRG-AWEZNQCLSA-N	387.461	2.651	30	40	GFEB	
COc1ccccc1C/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2	42338674	JCLQSJVEJQHPON-UHFFFAOYSA-N	377.418	2.744	30	40	GFEB	
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Cc1cc(C)ccc1OC	48460240	SOVQALCJWVWXBY-UHFFFAOYSA-N	377.418	2.678	30	40	GFEB	
CCNC(=S)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1	409209760	IJTHUWJBMXIQLK-JMIUGGIZSA-N	389.437	2.999	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cc(OC)ccc2OC)cc1	6196241	HKSBLARSXQVMOU-GOSISDBHSA-N	383.400	2.968	30	40	GFEB	
CS(=O)(=O)Cc1cccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)c1	42233644	VDVUOOGXKITPRP-UHFFFAOYSA-N	387.866	2.578	30	40	GFEB	
CC(C)NC(=O)[C@H](c1ccccc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1	40154039	MBOHDTUEBJCWEX-IBGZPJMESA-N	393.491	2.812	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2ncccn2)c1	102714994	HVXNYROCHVKJCH-IBOXJLQUSA-N	377.356	2.705	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309410	BYHLTRZUVFLGDZ-WMEZAZGNSA-N	380.535	2.951	30	40	GFEB	
CC(=O)c1ccc(N2CCN(C(=O)NCC#Cc3ccccc3)CC2)c(F)c1	12545832	IHGKUDPLBLFGFA-UHFFFAOYSA-N	379.435	2.912	30	40	GFEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2384196	AJYFTNFDVQCBIS-ZGUVFNMESA-N	387.447	2.972	30	40	GFEB	
CC(C)c1nc(N2CCN(C(=O)CN3CCCCC3)CC2)c(C#N)c2c1CCC2	6760421	UIABAKDSLIJFKJ-UHFFFAOYSA-N	395.551	2.700	30	40	GFEB	
CCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@H]3CCCO3)c2O)cc1	16806554	LONPUTBQEZUBCL-QGZVFWFLSA-N	396.443	2.933	30	40	GFEB	
CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)Nc1ccccc1C	409005601	FMBLPHFEFVXEFF-FOKLQQMPSA-N	379.420	2.885	30	40	GFEB	
N#Cc1ccc(CN2CC[C@@H](NC(=O)c3c(Cl)cncc3Cl)C2=O)cc1	506876714	RZWAKUMNECKMAC-OAHLLOKOSA-N	389.242	2.791	30	40	GFEB	
C=CCc1ccc(OC[C@@H](O)CN2CCN(c3ccccn3)CC2)c(CC)c1	33519514	YYSJPURXBHROKQ-NRFANRHFSA-N	381.520	2.934	30	40	GFEB	
C[C@H](c1ccccc1F)N1CCC[C@@H](N[C@H](C(N)=O)c2ccc(C#N)cc2)C1=O	580053895	CALUKETYJCMSNR-XMCHAPAWSA-N	394.450	2.566	30	40	GFEB	
Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccccc2)NCCc2c[nH]cn2)n1	14729864	ZDHOBMYNMTVIBO-CMDGGOBGSA-N	389.463	2.657	30	40	GFEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	16741088	QVAQNUNLCFAXHT-OMLJAZAOSA-N	392.424	2.717	30	40	GFEB	
CC(C)C/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	3539604	ZWFGCSHFQHFRAK-GFCCVEGCSA-N	384.845	2.820	30	40	GFEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(CN3CCCC3=O)cc2)n1	6607511	XYIHEWMTZLGHOA-MRXNPFEDSA-N	397.456	2.607	30	40	GFEB	
CC1CCC2(CC1)NC(N1CCN(c3ccc(F)cc3)CC1)=NC(=O)[C@H]2C#N	20636695	CBCOGKLOOJHDAP-BPVAQJAMSA-N	383.471	2.522	30	40	GFEB	
N#Cc1c(F)cccc1NCCNC(=O)CCc1nnc(-c2ccsc2)o1	48277036	YTKQUNAJYSUSMH-UHFFFAOYSA-N	385.424	2.970	30	40	GFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1	13719038	NZYSYLUTUNACPG-QGZVFWFLSA-N	388.395	2.567	30	40	GFEB	
COC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1	408755540	QPNYHYSWDZSNBA-XYHOIZSOSA-N	395.440	2.548	30	40	GFEB	
C=CCSc1nnc(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)s1	224004404	RZJUIJCVRQSLGS-UHFFFAOYSA-N	385.492	2.712	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cc(OC)ccc1OC	44921295	WEYLFGPPNDHFOK-SFHVURJKSA-N	383.404	2.709	30	40	GFEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)cc1	10008938	VNXJWLLBFVVVNB-UHFFFAOYSA-N	390.461	2.811	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccc(OC(C)C)cc1	408709353	RCVQNSSJCCDIDY-UHFFFAOYSA-N	395.459	2.645	30	40	GFEB	
C=CCn1cc(Br)c(NS(=O)(=O)c2ccc(C#N)cc2C)n1	95995720	TYVDPGLBZBLJJT-UHFFFAOYSA-N	381.255	2.813	30	40	GFEB	
N#CC1(NC(=O)CN2CCC[C@H](c3n[nH]c(-c4ccccc4)n3)C2)CCCCC1	95993132	ITWAHXWLCHEHFL-SFHVURJKSA-N	392.507	2.994	30	40	GFEB	
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCC(=O)O	408929726	NBZLNRMOJWWYQF-VNTGNJGSSA-N	384.841	2.734	30	40	GFEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409341664	FVTDIZIYGAGAMC-UHFFFAOYSA-N	387.237	2.813	30	40	GFEB	
C=C(C)COc1ccccc1CN1CCC(O)(c2cnc(OC)nc2OC)CC1	12186379	WUYFXSGLIJYAJW-UHFFFAOYSA-N	399.491	2.932	30	40	GFEB	
COc1ccc(CCC(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@@H]32)cc1	1889148755	XSMNPXZHMLIQBA-ICSRJNTNSA-N	376.460	2.632	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304232	MDYSKIPZNCBXTH-HJUNTIBCSA-N	386.926	2.593	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccnc1	5445164	BFXKCBCZXXGXTQ-GHNGSUTGSA-N	383.423	2.594	30	40	GFEB	
CC(C)C[C@@H](NC(=O)Nc1ccc(F)c(C#N)c1)c1nc(-c2nc[nH]n2)no1	95469275	SKLUGVPYHFCCFL-CYBMUJFWSA-N	384.375	2.774	30	40	GFEB	
COc1ccccc1C(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	35311323	ISURIEVMGFDJBK-UHFFFAOYSA-N	390.399	2.686	30	40	GFEB	
COc1ccc(CN2CCO[C@@H]2c2cn(Cc3ccccc3C#N)nn2)cc1	216778407	LLHITMZIYRFZGT-OAQYLSRUSA-N	375.432	2.738	30	40	GFEB	
C=CCN(CC=C)S(=O)(=O)c1cc(OC)c(Br)cc1OC	41091918	ZYOLZWJUEGWFDK-UHFFFAOYSA-N	376.272	2.829	30	40	GFEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)cc1OC	22625736	ICIPVCXYQZZOSY-NDENLUEZSA-N	397.427	2.858	30	40	GFEB	biogenic
C=CCNC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1	3296680	GSXILTOYEQTTTH-DEDYPNTBSA-N	387.534	2.631	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C#N)c1scc(C)n12	57991709	JTDCQYKIGFXCRO-UHFFFAOYSA-N	375.475	2.725	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(N2CCCCC2)n1C1CC1	11379092	ZDJWPSMEWFVGKE-GOSISDBHSA-N	376.530	2.750	30	40	GFEB	
CS[C@@H]1C(C(=O)c2ccc(C)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716351	AMMBNXTUXOTJOW-VBKZILBWSA-N	389.473	2.659	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cc(C)cc(C)c2)n(C)c1=O	8656210	DAFKMJGPTYVMTQ-UHFFFAOYSA-N	379.464	2.631	30	40	GFEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC3=NS(=O)(=O)c4ccccc43)o2)cc1	6283394	ASYMMKUNRTVKQZ-YBFXNURJSA-N	396.384	2.927	30	40	GFEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	5371057	XBUMADJLNWXYJM-ZXFOJKPWSA-N	396.534	2.651	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)C1CCCCC1	15894443	UBPZZMZOYKGYFP-SMXHQDLGSA-N	378.519	2.868	30	40	GFEB	
COc1cc(/C=N\Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1O	30293462	PWXUGSUWJKXQEJ-NHDPSOOVSA-N	397.414	2.981	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669401	BQXMCPXMFHMVIY-JJRVBVJISA-N	387.885	2.703	30	40	GFEB	
CC(C)O[C@H]1Oc2ccccc2C(=O)[C@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137905	ZPHGTDGBDGTTPF-VPCWJJEPSA-N	388.445	2.679	30	40	GFEB	
N#Cc1cccc(C(=O)N2C[C@@H]3OC[C@H](CCOCc4ccccn4)[C@@H]3C2)c1	575403920	KVEXJOUYEMDBPN-JBACZVJFSA-N	377.444	2.647	30	40	GFEB	
COc1cc(/C=N/Nc2nnc(C)n2N)ccc1OCc1ccc(Cl)cc1	4473839	NJEZALRVPQUNPB-UFFVCSGVSA-N	386.843	2.987	30	40	GFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCO)cc1	104129918	IYNHKIAFDABPFI-WOOAAIBNSA-N	381.428	2.808	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1	30996876	YOERBHYLZSXPBY-UHFFFAOYSA-N	380.469	2.528	30	40	GFEB	
Cc1cccc(OCCNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1	25062288	LSBSHKSIQJYNDX-UHFFFAOYSA-N	377.448	2.654	30	40	GFEB	
O=C1C[C@@H](S/C(=N/c2ccccc2)NCCCO)C(=O)N1c1ccccc1	5680868	PNPXHMCSHUOFHK-QGZVFWFLSA-N	383.473	2.711	30	40	GFEB	
CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)N(C)C1(C#N)CCCCC1	7290865	ICCVLSLFNOMOIH-UHFFFAOYSA-N	386.496	2.640	30	40	GFEB	
C[C@@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	69282497	IJPNKKDZSCZQBA-BDAKNGLRSA-N	398.300	2.740	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)CN(C)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	55190225	DFNXBZODJDPESJ-MHRHTVJOSA-N	399.447	2.528	30	40	GFEB	
C=CCn1c(SCC(=O)O)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	72328144	WTMJOQMLZVAGEI-SNVBAGLBSA-N	380.857	2.785	30	40	GFEB	
C=CCN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(OC)c(OC)c1	224809501	FTENWXQEIHVAEU-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
C=CCN1CCN(C(=O)COC)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	257233283	GOPDSLCKLSJMDL-SFHVURJKSA-N	384.501	2.829	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1Cn1cnc2cc(Cl)ccc2c1=O	31786545	LLOUWDATOVNYOT-UHFFFAOYSA-N	388.836	2.790	30	40	GFEB	
CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	1461620	SJTOTHIKOJJLRN-QGZVFWFLSA-N	379.460	2.772	30	40	GFEB	
COC(=O)/C(=C\C(=O)c1ccccc1)Nc1c(C)n(C)n(-c2ccccc2)c1=O	100554700	CHKSYBUNPKFAID-NBVRZTHBSA-N	391.427	2.836	30	40	GFEB	
COC(=O)c1cc(C#N)c(=O)n(Cc2cn3cc(Cl)cc(Cl)c3n2)c1	58202000	RAGQOGAIATYMRO-UHFFFAOYSA-N	377.187	2.509	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1	5408698	FAXODOKXPZFNHB-GROYHEBESA-N	386.473	2.740	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cncn1-c1ccccc1	9914469	YBELICMRGGVXOE-UHFFFAOYSA-N	396.428	2.921	30	40	GFEB	
N#Cc1cc(NS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)ccc1Cl	26536297	QQHZHZWQHVVRJG-UHFFFAOYSA-N	378.841	2.577	30	40	GFEB	
CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(Br)cc2)[C@H]1SC	62716321	AMFJYYJKCWECHW-MRXNPFEDSA-N	398.278	2.954	30	40	GFEB	
Cc1sc2nc(SCC(=O)N[C@](C)(C#N)C(C)C)n(C)c(=O)c2c1C	3507788	NAYDTWMHRGHBHZ-QGZVFWFLSA-N	378.523	2.758	30	40	GFEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC=C	3534743	FETQPWBERCGDHJ-UHFFFAOYSA-N	391.884	2.888	30	40	GFEB	
COc1cc(Br)c(/C=C2\S/C(=N/C(C)=O)NC2=O)cc1OC	18255070	WYDNRPMEXFOKHR-XGICHPGQSA-N	385.239	2.573	30	40	GFEB	
COc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC	408732876	ADZOMKDGUZRXIH-STZFKDTASA-N	397.483	2.535	30	40	GFEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(C)C)c1	6812714	SZOYUCNMSUCPFF-WOOAAIBNSA-N	396.443	2.828	30	40	GFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	16741111	XXAYDFBLMGPRAH-PTTFWAKNSA-N	390.889	2.881	30	40	GFEB	
COC(=O)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1	695279	UIIDDDJKJORHGX-LICLKQGHSA-N	397.250	2.548	30	40	GFEB	
CCOc1ccc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	42338970	FCYCGJOVYWYBAH-UHFFFAOYSA-N	377.418	2.940	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	103628337	KTBVJSKULKHSCC-SELCWUDQSA-N	383.400	2.764	30	40	GFEB	
C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCC(=O)OC	12544558	PQSJQDUDUHDEPP-UHFFFAOYSA-N	379.869	2.771	30	40	GFEB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1F	12777353	SLCWRTVMOOVBCS-UHFFFAOYSA-N	391.424	2.557	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)c(O)c1	49551620	NZGGTUCJRMGVBY-QGZVFWFLSA-N	383.404	2.739	30	40	GFEB	
Cc1ccc(C)n1-c1ccc(C(=O)N(C)CCCc2[nH]nc(N)c2C#N)cc1	9126702	JMVCAFPIHSKHMY-UHFFFAOYSA-N	376.464	2.976	30	40	GFEB	
N#Cc1ccsc1NC(=O)CNc1ccccc1C(=O)NC[C@H]1CCCO1	9216625	BDPRGBZASQBQKS-CQSZACIVSA-N	384.461	2.579	30	40	GFEB	
CCCOc1ccccc1/C=C1\SC(N2CCN(CCC#N)CC2)=NC1=O	12436608	WYSXUGGZXHNAJC-SDXDJHTJSA-N	384.505	2.977	30	40	GFEB	
CCN(C(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1)c1ccccc1C	40060522	BEUBJZLESDZJPZ-UHFFFAOYSA-N	385.489	2.681	30	40	GFEB	
C=CCn1c(=O)c(C(=O)Nc2ccc(C(=O)OC)cc2)c(O)c2ccccc21	100543108	MNBPFAYBNIKUJP-UHFFFAOYSA-N	378.384	2.932	30	40	GFEB	
N#Cc1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCC3)sc2c1CCCC2	11905457	WZSGYTFIDICYOA-UHFFFAOYSA-N	386.502	2.801	30	40	GFEB	
O=C(O)CCNS(=O)(=O)c1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1	12769675	JNDKPHBVFHLLHH-RMKNXTFCSA-N	393.848	2.989	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2	12808311	ISWLKTRHCVAXGZ-AWEZNQCLSA-N	382.416	2.984	30	40	GFEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1	13552733	MAZVPMCHVDAIRN-OWCLPIDISA-N	382.464	2.909	30	40	GFEB	
COc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)cc(C)c3C2=O)cc1OC	6757152	QAVFTVICDIHOMA-MFOYZWKCSA-N	390.413	2.967	30	40	GFEB	
COC(=O)COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409099722	SZBQHFSIBSWSEV-UFWORHAWSA-N	394.771	2.650	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc([N+](=O)[O-])cc3C)C(=O)NC2=S)cc1	408765384	LKGBFRVPMSRKMM-RKQRPNFGSA-N	396.428	2.978	30	40	GFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC#N	409356682	HAYIKPLKJFXUQV-UHFFFAOYSA-N	390.399	2.624	30	40	GFEB	
CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)N1CCC(c2ccccc2)=N1	14305605	AOTMBHJYUUESGI-ODLFYWEKSA-N	385.489	2.655	30	40	GFEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)c1	20234273	WQPIQRMLBWPFEB-LJQANCHMSA-N	396.443	2.984	30	40	GFEB	
CN(C)/C=C/C(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	20385454	TUBQJLXMNPTEPZ-FSIBCCDJSA-N	376.766	2.955	30	40	GFEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102886540	IVSRBRWWFICGOK-HVESIFNPSA-N	396.355	2.917	30	40	GFEB	
Cc1ccc(C)c(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)c1	58193366	RLWBDPPMJYOSRL-NRFANRHFSA-N	376.416	2.581	30	40	GFEB	
CN1C(=O)c2ccc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)cc2C1=O	12734453	QRQHOVFJGFXALH-UHFFFAOYSA-N	386.329	2.713	30	40	GFEB	
Cc1cc(C#N)cc(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)n1	588027177	HBOKQIJZXJMYMA-UHFFFAOYSA-N	377.408	2.763	30	40	GFEB	
CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	95545387	RALZOJTYNVGMPE-INIZCTEOSA-N	397.456	2.745	30	40	GFEB	
COc1ccc(OCCN2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1	30988360	HKWPOXRVTQXHPR-UHFFFAOYSA-N	380.448	2.795	30	40	GFEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C#N)C3CC3)cc2)C1	106923396	PVLVZXZMTZJINX-QWQRMKEZSA-N	376.478	2.812	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310731	ICMBIPJOXDICQS-RGEMVIMISA-N	380.535	2.951	30	40	GFEB	
COc1ccccc1C/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2F)S1	3539474	WXFZRZIFJZLLII-MRXNPFEDSA-N	387.436	2.951	30	40	GFEB	
CN1CCC(N(C)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)CC1	4081251	RJRSJNIBMBAAJD-ZQMBKUMFSA-N	376.541	2.539	30	40	GFEB	biogenic
N#Cc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1	8881806	SWWKDWOKXJUTNF-UHFFFAOYSA-N	395.484	2.936	30	40	GFEB	
CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N	19855872	GRKDVQBGFUSKRG-UHFFFAOYSA-N	386.458	2.750	30	40	GFEB	
CN1CCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)[C@H](c2ccccc2)C1	71906056	IJHQGNRNAFCRQP-SFHVURJKSA-N	375.881	2.889	30	40	GFEB	
CO[C@@](C)(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1ccccc1F	96123636	DRDWUYWPTGHBPN-IBGZPJMESA-N	389.814	2.967	30	40	GFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(CCO)c(=N)c32)cc1	101096988	AFKLKDYFVSQQJJ-QGZVFWFLSA-N	395.459	2.531	30	40	GFEB	
C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224747077	LXQQUQLKXYWYQY-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1	13683070	VVNJMDFLDIBQTC-UHFFFAOYSA-N	391.320	2.837	30	40	GFEB	
Cc1oc(C(=O)N[C@@H](C)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1	40132974	CCLGOYGSYGHVKF-ZDUSSCGKSA-N	387.461	2.735	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	101307129	LBCVGWANJQIAMH-ZWEUNIGQSA-N	396.534	2.733	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)c(C)n23)n(C)c1=O	4370518	ZLXNQPYYGCWBLP-UHFFFAOYSA-N	377.448	2.558	30	40	GFEB	
O=C1CCCC2=C1[C@@H](c1ccc(-c3ccccc3)o1)c1c([nH]c(=O)[nH]c1=O)N2	4537852	DHKJEKYJIACYIK-QGZVFWFLSA-N	375.384	2.888	30	40	GFEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCCc1ccccc1	4749826	BDLPNBDQQCXKIP-FYJGNVAPSA-N	379.420	2.549	30	40	GFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1	6758760	VZXMYVNJCIGTER-GPASRXLFSA-N	386.498	2.597	30	40	GFEB	
N#Cc1cccc(N2CN=C3S[C@H](CC(=O)Nc4ccccc4)C(=O)N3C2)c1	72332981	XHRQETLFLVQENV-QGZVFWFLSA-N	391.456	2.622	30	40	GFEB	
N#C[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	225641370	GJNNXLZMMRFATR-OKZBNKHCSA-N	389.816	2.717	30	40	GFEB	
CC(C)(C)C(=O)N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1	1889139203	QWWAUUDVFMTKTD-UHFFFAOYSA-N	397.563	2.866	30	40	GFEB	
CCc1c(C)sc(N[C@](NC(=O)OC)(C(=O)OC)C(F)(F)F)c1C#N	4548919	BZPPRZBFQKRNRD-ZDUSSCGKSA-N	379.360	2.690	30	40	GFEB	
C=CCNC(=O)c1ccc(NC(=O)N(C[C@@H]2CCCO2)C[C@H]2CCCO2)cc1	48344038	XFERFZXCUMXSLT-KDURUIRLSA-N	387.480	2.794	30	40	GFEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(S(N)(=O)=O)cc1)O[C@H](C)C2	14226648	XZHJLJNGZMGCCO-YSKGHYERSA-N	387.457	2.952	30	40	GFEB	
Cc1c(CCC(=O)NCc2cccnc2)c(=O)n2c([nH]c3ccccc32)c1C#N	9060998	WOFSAXVUCRRLBN-UHFFFAOYSA-N	385.427	2.605	30	40	GFEB	
COc1ccc([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC	20637905	FVZDPMWRIBUKNP-LRDDRELGSA-N	378.388	2.743	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O	409125810	BBCDMTGDISTDTG-KPKJPENVSA-N	385.203	2.624	30	40	GFEB	
N#C[C@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218176838	OKGXCIGHOWCSKF-SQNIBIBYSA-N	391.832	2.511	30	40	GFEB	
Cn1ncc(C2CC2)c1CNC(=O)N=c1ccn(-c2ccc(Cl)cc2C#N)[nH]1	585101458	SSPAIWHRPUINFW-UHFFFAOYSA-N	395.854	2.752	30	40	GFEB	
Cn1cc(C(=O)[C@H](C#N)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21	102145052	VSSOIFHLHJXFBN-HNNXBMFYSA-N	375.384	2.911	30	40	GFEB	
CCOC(=O)[C@H]1O[C@H]1[C@@H]1c2cccc3cccc(c23)[C@@H]1[C@H]1O[C@H]1C(=O)OCC	4921376	LPICNXMAHIATHV-UIQSMRFCSA-N	382.412	2.682	30	40	GFEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3cc([N+](=O)[O-])ccc3C)C2=O)cc1	4738603	LEUBRDQZKOZADV-IXJMWADBSA-N	396.359	2.513	30	40	GFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O	409348334	OWKGHXBMQQCFNW-UHFFFAOYSA-N	387.779	2.572	30	40	GFEB	
COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC(N)=O	408529452	HHPZBTPXMKCKCP-YVLHZVERSA-N	397.456	2.759	30	40	GFEB	
C=CCOc1ccccc1C=c1sc2nc(-c3ccccc3OC)nn2c1=O	254702855	DUSLXCKWXDLBCN-UHFFFAOYSA-N	391.452	2.939	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(O)c(OC)c1	5027653	LQNIKIMHRKNXOO-QGZVFWFLSA-N	387.388	2.609	30	40	GFEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	20028917	GFXKVGAAFGMNAC-LIXBPZJASA-N	399.443	2.568	30	40	GFEB	
COC(=O)c1ccn(CSc2nncn2/N=C/c2c(F)cccc2Cl)n1	2733218	GPNAWRSTNOLFFD-FBCYGCLPSA-N	394.819	2.686	30	40	GFEB	
C#CCOc1ccc(C[C@H]2SC(=S)N(CCOC)C2=O)cc1OCC	6960590	FAWGMKGGEBXECA-MRXNPFEDSA-N	379.503	2.515	30	40	GFEB	
O=C(CCc1ccsc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36385009	LMTZSNMGNXLWNW-UHFFFAOYSA-N	377.491	2.790	30	40	GFEB	
COc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13097001	LQSAIGGRFKMTML-FMIVXFBMSA-N	399.472	2.818	30	40	GFEB	
C[C@H](Oc1ccccc1C#N)/C(O)=N/S(=O)(=O)Cc1ccc(Cl)nc1	84001509	WHUXVARVUMYKFQ-NSHDSACASA-N	379.825	2.860	30	40	GFEB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)ccc1OCc1ccccc1C#N	409370136	LTXAUUPYZNAZKS-QGZVFWFLSA-N	389.415	2.712	30	40	GFEB	
COc1ccc(C/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408761779	BLRVOQDLAHGNPV-KKJJZKEWSA-N	381.457	2.639	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c1	18119499	SWLMZMLTKPAMMH-GOSISDBHSA-N	383.400	2.921	30	40	GFEB	
COc1ccc2c(=O)n(CC3CCN(c4cccnc4C#N)CC3)cnc2c1	1889186938	PIIZHQKGNLBLEU-UHFFFAOYSA-N	375.432	2.588	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1	9271040	WVBQBLWUHWEOAY-INIZCTEOSA-N	389.429	2.687	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	11907278	QWCCGBHHZIKEIW-IEAPLQLESA-N	396.534	2.733	30	40	GFEB	
Cc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	4661451	ADZUGQMTDXPMIP-BPNFLLTHSA-N	386.498	2.910	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1	10368827	WCXVGKXITOGYQL-UHFFFAOYSA-N	387.461	2.535	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)s1	9205980	KCLMVGQQEVJFDX-UHFFFAOYSA-N	385.474	2.923	30	40	GFEB	
COc1ccc([C@H]2CC(=O)C=C(NNS(=O)(=O)c3ccc(C)cc3)C2)cc1	8755247	GDQWPEOTXRJNRV-MRXNPFEDSA-N	386.473	2.817	30	40	GFEB	
COc1cc(N/C=c2/c(C)c(C#N)c3nc4ccccc4n3c2=O)cc(OC)c1	5020291	ZTKIJLWVWVUGFJ-PDGQHHTCSA-N	386.411	2.614	30	40	GFEB	
N#Cc1cccc(CN2C[C@@H]3C[C@H](C2)c2ccc(-c4cncnc4)c(=O)n2C3)c1	20503291	UBKAMDZHJLRGBY-RBUKOAKNSA-N	383.455	2.796	30	40	GFEB	biogenic,in-vitro
C#CCOc1c(Br)cc(/C=N/n2cnnc2SC)cc1OC	408808750	FJVGFYXEENXUDC-CAOOACKPSA-N	381.255	2.665	30	40	GFEB	
C=CCNC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CC2=NCCc3cc(OC)ccc32)C1	49590467	BHNIWWLMLJLYEY-RDJZCZTQSA-N	399.491	2.739	30	40	GFEB	biogenic,in-vitro
C=CCNc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1ccc(OC)cc1	223417576	HNWXTQVKIZCLMT-UHFFFAOYSA-N	376.434	2.881	30	40	GFEB	
N#CCCCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	17083376	DCYMMBQRAPPYHW-HXUWFJFHSA-N	379.372	2.706	30	40	GFEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccccc2C)NCCc2c[nH]cn2)n1	4945245	UINPBQIEGXZGGM-UHFFFAOYSA-N	377.452	2.566	30	40	GFEB	
C#CCOc1c(Cl)cc(C[C@H]2SC(=S)N(CCOC)C2=O)cc1OC	8104669	OFPPUTFWEQHBGX-CQSZACIVSA-N	399.921	2.778	30	40	GFEB	
C=C(Br)CNC(=O)NCCCN1CCN(C)C[C@@H]1c1ccccc1	106530281	IUDZSXVAMZLXQU-QGZVFWFLSA-N	395.345	2.573	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)OC2CCCCC2)CC1	15577259	BGIVUFWXPDTXMP-UHFFFAOYSA-N	376.478	2.835	30	40	GFEB	
CCn1c(COc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21	8394107	WEIRDLUTZLZJIJ-UHFFFAOYSA-N	384.461	2.757	30	40	GFEB	
Cc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40396287	OTLKEZIYLNPNTQ-OAHLLOKOSA-N	380.429	2.575	30	40	GFEB	
N#C[C@H]1CCCCOCCOCCOCCOCCOCCCCCC1=O	5566703	WFGWLIQLDDANDC-LJQANCHMSA-N	385.501	2.523	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1	14671985	WTWHJGWEMIWNOU-QGZVFWFLSA-N	394.471	2.594	30	40	GFEB	
C#CCN(CC(=O)Nc1cccc(C(=O)NCC)c1)[C@@H]1CCc2ccccc21	52845838	RVKXPMMGCXRPLG-OAQYLSRUSA-N	375.472	2.998	30	40	GFEB	
O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccccc1	826585	XXLJNFZWELNMAC-DJKKODMXSA-N	383.205	2.816	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	5489622	BVLDNKQOKBFKKJ-WOOAAIBNSA-N	380.444	2.679	30	40	GFEB	
O=[N+]([O-])c1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c1O	409030960	FVUPCBLEXMUSCV-JFQJCAQQSA-N	394.159	2.923	30	40	GFEB	
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(Cl)c1O	226346255	KNXNPAMPTIIXOG-LMSIOWEXSA-N	386.835	2.831	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	251959974	VNNUSQVNKMRRBE-IJMXOLJRSA-N	386.926	2.988	30	40	GFEB	
Cc1ccccc1NN=Cc1ccc(-c2ccc(S(=O)(=O)NC(=N)N)cc2)o1	254696543	SQBFHFBMTYUTSB-UHFFFAOYSA-N	397.460	2.873	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)NCc1ccccc1	6475124	PELDJQDLVQVBQV-UHFFFAOYSA-N	389.278	2.770	30	40	GFEB	
N#Cc1cnc(N2CCN(c3ccc(-c4ccncc4)nn3)CC2)c(Cl)c1	1775974790	QEPXLSWKTSTXIJ-UHFFFAOYSA-N	377.839	2.785	30	40	GFEB	
C#CCOc1c(Cl)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC	2813530	ZLELXFWIDYGVFB-NTEUORMPSA-N	378.837	2.857	30	40	GFEB	
COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C(C)=CC(=O)[C@H]12	4280649	WCXLDIKGIMLPAB-RRGXMBOYSA-N	386.058	2.978	30	40	GFEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1	8635792	OKKNEXRNTHZXGK-NRSPTQNISA-N	385.556	2.756	30	40	GFEB	biogenic,in-vitro
CCOC(=O)c1sc(N)c(C#N)c1CN(C)Cc1ccc2c(c1)OCCO2	23993054	DQOKFVZLFPTFEN-UHFFFAOYSA-N	387.461	2.782	30	40	GFEB	
C[C@H](C(=O)NCc1ccc(F)cc1)N1CCCN(c2ccccc2C#N)CC1	52801229	AIIXGIQWXJMZHD-QGZVFWFLSA-N	380.467	2.914	30	40	GFEB	
CCc1ccccc1NC(=O)C[C@H]1N=C(N/C(N)=N\c2ccc(C)cc2)N=C1O	22607465	NGBUAWVWIHPBNF-QGZVFWFLSA-N	392.463	2.817	30	40	GFEB	
COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)c1	7700881	IEWFDMLOHJRYDO-BJMVGYQFSA-N	381.428	2.829	30	40	GFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	16741187	FTQDIJABYFONSF-IAOFPLEJSA-N	386.926	2.906	30	40	GFEB	
C#CCOc1ccccc1CN1CCC[C@@H](c2ncccc2S(C)(=O)=O)C1	19573557	HUPGAJXSSLEONH-GOSISDBHSA-N	384.501	2.877	30	40	GFEB	
CC(C)(C)c1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1	5234605	PHIJLRFKTAEHCM-UHFFFAOYSA-N	387.457	2.986	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nc2ccccc2c1=O	2628246	RPBZKFIMXQVIPI-UHFFFAOYSA-N	393.468	2.560	30	40	GFEB	
N#Cc1c(Cl)nsc1N1CCC(NS(=O)(=O)c2ccccc2)CC1	47405317	JQPWOWGRMWZYEW-UHFFFAOYSA-N	382.898	2.615	30	40	GFEB	
CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)c3ccccc3n12	57522686	ZBYKMVJICXNZFU-UHFFFAOYSA-N	386.415	2.507	30	40	GFEB	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCC(N)=O)c3C)C1=O)cn2C	28182748	ZEYZGCSNWITFKD-UWVJOHFNSA-N	392.411	2.976	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cnccn1	2378592	DPVWDZKEAOSLOD-UHFFFAOYSA-N	388.403	2.930	30	40	GFEB	
O=C(Cc1cccs1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	5322440	BESUHZGBEDNJHJ-WTIYMYMHSA-N	392.527	2.592	30	40	GFEB	
COc1ccc(O)c(C(=O)c2cnn(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)c2)c1	14198914	WPTKQTVYUOPPGT-CYBMUJFWSA-N	391.383	2.808	30	40	GFEB	
CC(=O)/N=C1/NC(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)S1	5583408	HCHJHYKALNXARL-CXUHLZMHSA-N	383.429	2.899	30	40	GFEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	409393390	WCWNAIBGBOOJDB-UHFFFAOYSA-N	386.473	2.509	30	40	GFEB	
COC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)c(C)c1	409229134	KETJHHNUVODEJC-OEAKJJBVSA-N	396.443	2.770	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3)cc2C1=O	5569589	ZGXYOYIZAVLNCC-ZDUSSCGKSA-N	378.384	2.653	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)NC1=S	15013520	NMJUIMIBTRQWBA-PTNGSMBKSA-N	396.424	2.546	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)c1	19904155	ISWHGBDBPSTDJB-GOSISDBHSA-N	381.384	2.748	30	40	GFEB	
Cc1ccc([C@@H]2CCCN2C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1	32754161	NQHRFPVNOZREML-FQEVSTJZSA-N	397.500	2.851	30	40	GFEB	
CCN1C(=O)/C(=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21	6953780	GZRLRJQNQORMAC-OQKWZONESA-N	378.457	2.956	30	40	GFEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@H](C)NC(=O)c2ccco2)c1C#N	22374688	MTVOFHFHUALKHN-AWEZNQCLSA-N	378.388	2.507	30	40	GFEB	
Cc1ccsc1[C@@H]1c2c(nc(N3CCC(C)CC3)[nH]c2=O)NC(=O)[C@H]1C#N	102402377	PMNLXZWHNWMYHU-STQMWFEESA-N	383.477	2.600	30	40	GFEB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)cc3)C2=O)c1	4209088	VIMLRVVPCOARQB-LDADJPATSA-N	375.384	2.872	30	40	GFEB	
C[C@H](OC(=O)c1cc(Br)ccc1N)C(=O)NC1(C#N)CCCCC1	4246323	HGNIUKQOHYVIHR-NSHDSACASA-N	394.269	2.919	30	40	GFEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccn2)C2=C1C(=O)CC(C)(C)C2	5345041	LBOQYEZGVMILTJ-GOSISDBHSA-N	395.381	2.504	30	40	GFEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1	16916234	NWOFPLSZHLSFCJ-DORSJAEJSA-N	382.445	2.646	30	40	GFEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)NC1CCCCC1)OCO3	35292126	YRLCKIOUZZITJK-UHFFFAOYSA-N	381.436	2.879	30	40	GFEB	
C=CCN(CC=C)C(=O)[C@@H](C)n1nc(-c2ccc(OC)cc2)c(OC)cc1=O	96101071	WALUJTXESASMGT-OAHLLOKOSA-N	383.448	2.689	30	40	GFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316620	GUXHRXZVZVESMT-RGEMVIMISA-N	378.519	2.821	30	40	GFEB	
CC(C)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302305	HNRBRXBFSHYDQB-WMEZAZGNSA-N	378.519	2.821	30	40	GFEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(Br)c1O	3582322	XBKCXCSUIVZDQO-RGDDUWESSA-N	395.205	2.782	30	40	GFEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1	16916227	NWOFPLSZHLSFCJ-DDLUMYACSA-N	382.445	2.646	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	33936348	KTYPRPUOVCQBAI-DPZKZMLUSA-N	399.443	2.568	30	40	GFEB	
COc1ccc(-c2nnc(S)n2/N=C\c2ccccc2OCC(=O)O)cc1	19861018	RDRYRCVNYRVVSF-GRSHGNNSSA-N	384.417	2.588	30	40	GFEB	
CC(C)NC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1	3277261	USHAIAZKGDZTPG-XDHOZWIPSA-N	389.550	2.853	30	40	GFEB	
N=c1c2sc3nc4ccccc4n3c2ncn1/N=C/c1ccc2c(c1)OCO2	4651065	GKNUWJWTPWIDNH-RSHAIZNESA-N	388.412	2.989	30	40	GFEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccoc1C	6912513	NSFFVAWUIFVSOP-UHFFFAOYSA-N	380.433	2.887	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1/C=N\Cc1ccco1	408529265	CNYXUXUFZDZTSS-YOZVVDKVSA-N	379.294	2.768	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	36638760	CNFNNSLSVPLADE-PAQRIORXSA-N	386.926	2.988	30	40	GFEB	
Cc1ccc(-c2ccc(C#N)c(SCC(=O)N3CCC(C(N)=O)CC3)n2)cc1	215692899	MZFPBPRXJVAKTQ-UHFFFAOYSA-N	394.500	2.745	30	40	GFEB	
N#Cc1c(SCC(=O)Nc2ccccc2Cl)sc2c(=O)[nH]c(O)nc12	4987728	KKSSRXZMDICQLY-UHFFFAOYSA-N	392.849	2.946	30	40	GFEB	
C/C(=N\N=C1c2ccccc2-c2ccccc21)c1nnn(-c2nonc2N)c1C	1445443	SSTIRTZSGPHNCI-SSDVNMTOSA-N	384.403	2.783	30	40	GFEB	
CCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OCC)cc1)C1=C(CCCC1=O)N2	6938202	ZGKGYNAHXISAQI-QGZVFWFLSA-N	395.459	2.910	30	40	GFEB	
CCn1nc([N+](=O)[O-])c([C@@H](C#N)c2nc3ccccc3n2CC)c(Cl)c1=O	15634834	JYIODCSWFVHREF-SNVBAGLBSA-N	386.799	2.850	30	40	GFEB	
CC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(/N=C(\O)C(C)C)cc23)CC1	36357788	LYOLNKNRTODCLC-GOSISDBHSA-N	386.452	2.702	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)s1	225544593	AXVOKHOICIPXDN-UHFFFAOYSA-N	398.535	2.773	30	40	GFEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224745923	SWZCVUYURAZOKH-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
COc1ccc(-c2nn3c(SCC#N)nc4ccccc4c3nc2=O)cc1	95469563	TZHDUQGAKDNIOJ-UHFFFAOYSA-N	375.413	2.929	30	40	GFEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccccc1C(F)(F)F	90610516	YJVBMQPRKWIHBK-UHFFFAOYSA-N	376.334	2.617	30	40	GFEB	
CSc1nc(/C(O)=N/S(=O)(=O)c2cn(C(C)C)cn2)c2ccccn12	89894072	IJRHUBIYFHKSPV-UHFFFAOYSA-N	379.467	2.527	30	40	GFEB	
O=C1/C(=N/NC(=S)NC[C@@H]2CCCO2)c2ccccc2N1Cc1ccccc1	6597975	MZMHDRRRMITFGS-CULCSUMMSA-N	394.500	2.581	30	40	GFEB	
COC(=O)CCC(=O)C1=C(NCc2nc3ccccc3[nH]2)CC(C)(C)CC1=O	100168118	LJROCADOVNBYIT-UHFFFAOYSA-N	383.448	2.818	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314330	KLPAJKPOSGGVFC-SJTPKYKMSA-N	398.525	2.859	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(/[C@H]2CCC[C@H]2C)N2CCOCC2)cc1	104075314	DVOJOFTYBXOXGG-DRJQNRDASA-N	393.509	2.501	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccccc2C)cc1	48366910	VUFWSFPHBAQSMU-FQEVSTJZSA-N	382.485	2.884	30	40	GFEB	
C=CCN1CC[C@@]2(CN(Cc3ccc4c(c3)OCO4)C[C@@H]2c2nccs2)C1=O	306137276	QRNLAZVSQIAAGS-IERDGZPVSA-N	397.500	2.876	30	40	GFEB	
N#C[C@@]1(CO)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218176913	OKGXCIGHOWCSKF-FGTMMUONSA-N	391.832	2.511	30	40	GFEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc2ccccc2c1	575422090	MEJRXAXEUWATQA-GOSISDBHSA-N	379.503	2.594	30	40	GFEB	
N#Cc1nccnc1N1CC[C@@H](COc2ccc(-c3cccc(F)c3)nn2)C1	1888896996	WQCTVBJYGQTDMX-CQSZACIVSA-N	376.395	2.850	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2ccco2)o1	1775965460	VKYNMNQTXHVBCT-CQSZACIVSA-N	399.790	2.853	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H]2CCSc3ccccc32)cc1	40131091	ZKRHMJWRJUWVCY-QGZVFWFLSA-N	386.498	2.826	30	40	GFEB	
CN(CCC#N)S(=O)(=O)c1cc(Br)ccc1Br	3251573	RPJYOXHJKIYRCH-UHFFFAOYSA-N	382.077	2.746	30	40	GFEB	
N#Cc1cccc([C@H]2Nc3ccccc3C(=O)N2CCCN2CCOCC2)c1	22815410	DGFIUPKPXWXHHB-NRFANRHFSA-N	376.460	2.847	30	40	GFEB	
CCOCCN1C(=O)[C@H](Oc2cccc(C#N)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	58085219	QBQCPUPDJFOBIE-RBUKOAKNSA-N	381.388	2.834	30	40	GFEB	
CCCCS(=O)(=O)c1nnc(/N=C(\O)COc2ccc(OC)cc2)s1	27664120	ZFVGSPWAGDPHRA-UHFFFAOYSA-N	385.467	2.788	30	40	GFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1F	2257475	NRUBAABRMWAGDC-MRXNPFEDSA-N	389.423	2.943	30	40	GFEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCC(C(=O)NCc2ccccc2)CC1	12745066	CADMVIJNUVZJAP-QGZVFWFLSA-N	390.487	2.914	30	40	GFEB	
C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(Cl)c1	2449516	FYQJFCWAFFHBRU-UHFFFAOYSA-N	394.884	2.556	30	40	GFEB	
COc1ccc(Br)cc1CN(C)CC(=O)N[C@@](C)(C#N)C1CC1	6609930	QJSSTPYNCLEONO-KRWDZBQOSA-N	380.286	2.698	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnnn1-c1ccc(O)cc1	5859944	SZZKRJHJTLLVLQ-UHFFFAOYSA-N	386.824	2.624	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc3c(c2)OCCO3)cc1	6929207	KLJJKZDDFBFXOU-CPNJWEJPSA-N	376.434	2.559	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)Nc3c2ccc(Cl)c3C)cc1C	17077294	IJYNTQPUFJWRRN-UHFFFAOYSA-N	377.853	2.900	30	40	GFEB	
Cc1c(NS(=O)(=O)c2ccccc2CC#N)nnn1Cc1ccccc1F	507597199	RFELSKNWBXFOQK-UHFFFAOYSA-N	385.424	2.641	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507310	SNGVJMAXZIOWKH-IUTYPILCSA-N	384.498	2.613	30	40	GFEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)CC1	226362872	ZEUKJKGQFUIDNS-UHFFFAOYSA-N	389.415	2.861	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N(C)C)cc2C1=O	31545727	QZSRJFUGYISXQQ-MRXNPFEDSA-N	383.473	2.563	30	40	GFEB	
N=C(N)NS(=O)(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1	5513194	OLWLDZPNUDXNPP-FBCYGCLPSA-N	387.248	2.621	30	40	GFEB	
Cc1cc(C)n([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccsc2)n1	575614125	OHLNYJFLGJDTAE-SFHVURJKSA-N	393.472	2.777	30	40	GFEB	
CCOC1(OCC)N=C(N)[C@]2(C#N)[C@@H](c3cccc(C(F)(F)F)c3)[C@]12C#N	103010503	OZJFYGRVERYMIW-KBMXLJTQSA-N	378.354	2.920	30	40	GFEB	
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc([N+](=O)[O-])c(O)cc1O	100504492	DZCVYHMOELAYJA-VIZOYTHASA-N	377.269	2.659	30	40	GFEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)cc2)NC1=O	27551963	KXQCVOGMLZUWRF-YODDIOPGSA-N	383.429	2.662	30	40	GFEB	
COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1	6786760	ZMSCULNTWSCEKX-HQMFNGAOSA-N	395.411	2.982	30	40	GFEB	
CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2ccc(C#N)cc2)c1	6940971	RNHVMNMTQIFUGC-UHFFFAOYSA-N	394.836	2.751	30	40	GFEB	
N#C[C@H](C(=O)NCCN1CCOCC1)c1nc(-c2ccc(Cl)cc2)cs1	95455155	FCSXGYZQHKPKEI-OAHLLOKOSA-N	390.896	2.519	30	40	GFEB	
CCOc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409404025	BLXTXAOVBKFFBN-FCIDVOKBSA-N	389.795	2.788	30	40	GFEB	
Cc1nn(-c2ccccc2F)c(C)c1[C@@H]1COCCN1c1ccnc(C#N)n1	566486091	BGCOVQBAQUMLBA-KRWDZBQOSA-N	378.411	2.868	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C	32505715	AFZSSDSLKRUFJG-MHOATDSSSA-N	380.535	2.951	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225032600	BRNLOJYAKWIKJA-UHFFFAOYSA-N	376.390	2.747	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br	8783387	SWOPMGRNUGVZFT-CYBMUJFWSA-N	378.222	2.913	30	40	GFEB	
Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=N/Nc1nncc(-c2ccccc2)n1	105179826	AAHJJSXQFOCTLU-CJLVFECKSA-N	389.375	2.548	30	40	GFEB	
O=C(O)c1cccc(S(=O)(=O)/N=C2\C=C(Cl)C(=O)c3ccccc32)c1	28463093	QIJCUUUAVHCIAI-XDJHFCHBSA-N	375.789	2.882	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O	4477476	RHFAKXNOCZWZSJ-QFIPXVFZSA-N	377.444	2.807	30	40	GFEB	
COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC#N	409091622	QQUODRCMDKOJAQ-ATTDUZETSA-N	390.486	2.978	30	40	GFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cc(C)on1	32777068	VVHXKTREYQKMIJ-UHFFFAOYSA-N	390.513	2.520	30	40	GFEB	
CCOC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	3283528	AUDCJPMMANFJOQ-UHFFFAOYSA-N	375.494	2.712	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309820	OKTBHSRDPCVERI-OLDICAGKSA-N	384.567	2.708	30	40	GFEB	
CCOC(=O)/C(=N/Nc1ccc(Br)cc1)N1C[C@H](C)O[C@@H](C)C1	13139246	FGSVPZVFUKLJGG-DFIPOOPDSA-N	384.274	2.847	30	40	GFEB	
Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9360289	CGBONGOABLERNL-QGZVFWFLSA-N	387.457	2.644	30	40	GFEB	
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCC(=O)O)cc23)c1	65739988	KNCLPBMNMFPIIO-UHFFFAOYSA-N	393.399	2.843	30	40	GFEB	in-vitro
Cc1ccc(C(=O)N2Cc3ccnn3C[C@@H](Oc3ccc(C#N)cn3)C2)s1	247842268	QNBBBVCPAOVZKJ-INIZCTEOSA-N	379.445	2.623	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	251956390	VDPUMMUKWQDXRV-LCHWMHPFSA-N	388.461	2.612	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	250741533	OKTBHSRDPCVERI-FWJFZTHBSA-N	384.567	2.708	30	40	GFEB	
CC(C)OP(=O)(OC(C)C)/C(=N/OC(=O)NC1CCCCC1)C(N)=O	2269573	RREYMXRREVYIDI-NBVRZTHBSA-N	377.378	2.887	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1O	5453784	BXZOJNSEHSKVSR-LDADJPATSA-N	392.437	2.777	30	40	GFEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	100970977	HVCXUSVATDJDJQ-UBHSHLNASA-N	383.473	2.777	30	40	GFEB	
Cc1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)Nc3sccc3C#N)CC2=O)cc1	7837807	BTQONGMBTRCIOS-HIFRSBDPSA-N	397.456	2.852	30	40	GFEB	
N#CCN1CCC(CNC(=O)[C@H]2CCn3c(cnc3C3CCCCC3)C2)CC1	95993227	ZDKAHBOIUSLABU-IBGZPJMESA-N	383.540	2.845	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	245229004	LBYAGFCDGPENPK-OBYIVCKCSA-N	390.530	2.586	30	40	GFEB	
CSCc1noc(CCC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)n1	600478874	ULUMVXBSQRIBCA-UHFFFAOYSA-N	386.477	2.559	30	40	GFEB	
COC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(/C)Cl)cc1)C(F)(F)F	95676410	DBWBCXKDTBZQQT-YPPWBJDHSA-N	382.722	2.755	30	40	GFEB	
CCO/N=C(\C(=O)NC(=O)/N=C(\NOCC)c1ccccc1)c1ccccc1	17748074	ODIPRNGAVWXASA-QJOMJCCJSA-N	382.420	2.651	30	40	GFEB	
Cc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1Br	1223419	HUANXVHJCCRCKB-UHFFFAOYSA-N	378.255	2.732	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21	101303351	MZPQVUDXPLRXSP-KRGDBVFUSA-N	384.910	2.660	30	40	GFEB	
N#Cc1ccsc1NC(=O)COC(=O)c1cc(Br)ccc1O	3274745	KLYIJAVGRHTESO-UHFFFAOYSA-N	381.207	2.883	30	40	GFEB	
C#CCN(Cc1nnc2n(C)c(=O)c3ccccc3n12)[C@@H]1CCc2ccccc21	48354793	QCBYRDGGMHCDOG-LJQANCHMSA-N	383.455	2.704	30	40	GFEB	
CC(=O)c1cccc(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)c1	39934618	CJFKPRZNTIRGJH-UHFFFAOYSA-N	390.487	2.907	30	40	GFEB	
N#Cc1c(O)nc(O)nc1-c1cc(Br)cc(Br)c1O	408720734	XSMMMOVRPUAFCK-UHFFFAOYSA-N	386.987	2.657	30	40	GFEB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC#N)c(OC)c2)C1=O	409017467	WWLKHSVJMUHQSZ-HGLKBHAMSA-N	390.417	2.585	30	40	GFEB	
C#CCn1/c(=N/C(=O)COc2ccccc2)sc2cc(NC(C)=O)ccc21	100875869	ZUZWACDTKRJXBQ-XDOYNYLZSA-N	379.441	2.801	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102799513	LBKNZDMLFDCTLQ-GHNGSUTGSA-N	396.399	2.971	30	40	GFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310543	IXWOFAFAXCPUTC-SVQNHAPJSA-N	396.534	2.877	30	40	GFEB	
N#CCCN(C(=O)CN1CCN(c2ccccc2O)CC1)c1ccc(F)cc1	35421581	LWIDGVOUYCJUQU-UHFFFAOYSA-N	382.439	2.600	30	40	GFEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)/C=C/c2ccc3c(c2)OCO3)n1	10338898	LPPSRCUHFMZCTM-GQCTYLIASA-N	388.387	2.531	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408529780	DDBMLIAPUYDBNS-ZDUSSCGKSA-N	396.359	2.513	30	40	GFEB	
COc1ccc(OCC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc1	14157694	QJSCXWMARGGOFK-HXUWFJFHSA-N	383.423	2.622	30	40	GFEB	
COc1cccc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c1OC	14186886	HDGTUEOLKUPTAZ-GOSISDBHSA-N	383.423	2.866	30	40	GFEB	
C=CCNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O	7736567	SUTZNHWPCZUIOT-UHFFFAOYSA-N	383.787	2.574	30	40	GFEB	
CS[C@H]1C(C(=O)c2ccc(C)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716354	AMMBNXTUXOTJOW-VLIAUNLRSA-N	389.473	2.659	30	40	GFEB	
C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccccc1	39591035	SLVWQIVGVIDKRR-LSDHHAIUSA-N	379.416	2.961	30	40	GFEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	100970976	HVCXUSVATDJDJQ-FPMFFAJLSA-N	383.473	2.777	30	40	GFEB	
Cc1ccc([C@H]2C[C@@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)s1	79053147	DZGMETZFTYNTKL-QWRGUYRKSA-N	382.438	2.743	30	40	GFEB	
C#CCOc1ccc(/C=C2\SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	13881355	BVORHUXXCOUDOF-IEMQHYRPSA-N	389.429	2.695	30	40	GFEB	
CCCc1nc(N2CCN(CC(=O)N3CCCCC3)CC2)c(C#N)c2c1CCC2	6759643	XWFRNBAICSVILM-UHFFFAOYSA-N	395.551	2.529	30	40	GFEB	
CN(C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1)C1(C#N)CCC1	67683185	HMVSRPWDOBFCRE-GFCCVEGCSA-N	376.254	2.707	30	40	GFEB	
COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1	7637114	COECYTOCSMOHHG-LBPRGKRZSA-N	375.494	2.568	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C#N)cc3)C2)cc1	22258665	SYQGLUGAUNIRJN-KRWDZBQOSA-N	383.473	2.906	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1	408616204	XFALJLVKTZVYCZ-INIZCTEOSA-N	377.444	2.902	30	40	GFEB	
C#CCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	138374773	UCWGAFSSXJDLGY-UYRXBGFRSA-N	376.437	2.868	30	40	GFEB	
N#CCN1CCC(NC(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1	609332315	DQRQNMWDRYHAFJ-UHFFFAOYSA-N	388.269	2.557	30	40	GFEB	
C=CCn1c(N2CCC(C(=O)NCCCn3ccnc3)CC2)nc2ccccc21	12116487	ALQTXJOTFKUYKL-UHFFFAOYSA-N	392.507	2.842	30	40	GFEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2ncn[nH]2)cc1	12633045	OUTJFJPZWXPBLU-UHFFFAOYSA-N	382.449	2.823	30	40	GFEB	
O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccccc1I	3307812	NPLZAWQBCUSPHO-LICLKQGHSA-N	397.216	2.880	30	40	GFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)s1	4312586	ZXGJKTISIAVQPF-CQSZACIVSA-N	391.518	2.961	30	40	GFEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1	8209008	YFTMSNXZCVFSCG-AQTBWJFISA-N	391.452	2.939	30	40	GFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2	18164108	CFCQDLGQEHBVSM-OAHLLOKOSA-N	399.878	2.938	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639521	CNFNNSLSVPLADE-WXRSUEGYSA-N	386.926	2.988	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(OCC)c1	409044370	CJIIPHWKLKMRNI-HKMVIPNXSA-N	380.444	2.871	30	40	GFEB	
CN1CCN(CC#CCOC2CCN(c3nc4ccccc4s3)CC2)CC1	1888914737	MWXFFDZGBJXCCI-UHFFFAOYSA-N	384.549	2.533	30	40	GFEB	
C[C@H](OC(=O)[C@@H](C)NC(=O)Nc1ccccc1)C(=O)Nc1ccc(C#N)cc1	32691609	LYQNUJGXYCYTAY-KGLIPLIRSA-N	380.404	2.639	30	40	GFEB	
COc1ccc(C(=O)O/N=C(\C(N)=O)P(=O)(OC(C)C)OC(C)C)cc1	2281294	ATGSAVLNDSTWSU-OBGWFSINSA-N	386.341	2.694	30	40	GFEB	
Cc1ccc(S(=O)(=O)OCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	4824850	STQFXJNHXUDYTK-UHFFFAOYSA-N	381.366	2.629	30	40	GFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCCC1	12421065	AASMQEJCJQPWTR-UHFFFAOYSA-N	386.477	2.988	30	40	GFEB	
CCOc1ccccc1N1CCN(CC(=O)[C@@H](C#N)c2nc(C)cs2)CC1	34854542	IPAYGVAMJZEJDH-MRXNPFEDSA-N	384.505	2.849	30	40	GFEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1	3300512	ZYTQMSRUMYUJDN-IBGZPJMESA-N	391.427	2.889	30	40	GFEB	
CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccsc2)c1C#N	19852910	BYANQVSPURKOHM-UHFFFAOYSA-N	386.458	2.750	30	40	GFEB	
COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)ccc1O	20113278	QRTXWQOTMPUKFM-KRWDZBQOSA-N	383.356	2.588	30	40	GFEB	biogenic
CC(C)C(=O)NCCNC(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1	48125602	SBPQRMAVRGBSQC-UHFFFAOYSA-N	393.447	2.704	30	40	GFEB	
Cc1cc(C(=O)COC(=O)COc2ccccc2C#N)c(C)n1C[C@H]1CCCO1	6085319	WWHCDPRZGQZOLC-GOSISDBHSA-N	396.443	2.961	30	40	GFEB	
C#CCOc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409341559	DNIPRJNZJAJWJU-UHFFFAOYSA-N	398.216	2.759	30	40	GFEB	
CCNc1nc(SCc2cc(O)n3ncc(C#N)c3n2)nc2ccccc12	40127772	WDXYEWYYZIBJDN-UHFFFAOYSA-N	377.433	2.974	30	40	GFEB	
Cc1cc(CN2CCN(CCC(=O)Nc3sc4c(c3C#N)CCC4)CC2)no1	32870866	WXCBMRXFABVYEF-UHFFFAOYSA-N	399.520	2.551	30	40	GFEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	7265446	ZTRRSPLVLQUMMN-UHFFFAOYSA-N	387.436	2.737	30	40	GFEB	
CCCCCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C	101463649	JRTAUJPFIXIUMC-UHFFFAOYSA-N	385.306	2.947	30	40	GFEB	
COCc1cc(C)n(CC(=O)Nc2ccccc2Br)c(=O)c1C#N	818492	OIAKSJOFBPVINR-UHFFFAOYSA-N	390.237	2.576	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314717	SESFRRFGOZKGCX-SYWZAZHRSA-N	384.498	2.782	30	40	GFEB	
COc1cccc(N2CCN(C(=O)c3ccc(NC(=O)CC#N)cc3)CC2)c1	3403649	ZQFKQLRQFUQIRM-UHFFFAOYSA-N	378.432	2.510	30	40	GFEB	
O=S(=O)(/N=C(\O)c1cccc(OC(F)F)c1)c1ccc2c(c1)OCCO2	48461537	YJGFWLWJQVXXRA-UHFFFAOYSA-N	385.344	2.753	30	40	GFEB	
N#Cc1nc(-c2ccc(F)cc2)oc1N/N=C/c1ccc(OCC(N)=O)cc1	27698809	GRULNDBZIILVAO-AUEPDCJTSA-N	379.351	2.662	30	40	GFEB	
Oc1ccc(Cl)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4477997	IIYCJICZIDGCOM-UDWIEESQSA-N	387.875	2.877	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Cl	409135004	QPVRCHGUNSTBEY-OAHLLOKOSA-N	393.823	2.821	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(N(C)C)cc3)C(=O)NC2=S)cc1	408763227	IIWLAEROZPNCEH-KKJJZKEWSA-N	380.473	2.827	30	40	GFEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2)CC1=O	33320893	PTJMHMSUDBINNV-MSOLQXFVSA-N	391.471	2.978	30	40	GFEB	
Cc1cnc(Nc2cc(C(=O)N3CCC=C(CCC(=O)NO)C3)ccn2)s1	2037850073	PRKXYDDWWPDXCC-UHFFFAOYSA-N	387.465	2.648	30	40	GFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCO)cc1OC	102575821	CVZMBSLMQHRGEH-WOOAAIBNSA-N	397.427	2.508	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccco1	13690138	QVRLGCPLBALGLK-SFHVURJKSA-N	379.416	2.901	30	40	GFEB	
COc1ccc(-c2nc(CC(=O)OCC(=O)NC3(C#N)CCCC3)cs2)cc1	8405184	ATEKDBBVIMLDBK-UHFFFAOYSA-N	399.472	2.857	30	40	GFEB	
CCCN(CC(=O)Nc1cccc(C#N)c1)Cc1nc2ccsc2c(=O)[nH]1	12765305	LLGXZAWKUCDCGZ-UHFFFAOYSA-N	381.461	2.707	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1	8499942	MSJRGFZTBCXASV-UHFFFAOYSA-N	396.415	2.934	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21	101303360	MZPQVUDXPLRXSP-QJGXAYKQSA-N	384.910	2.660	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O	223923653	HNDSBKSBUWWQQD-UHFFFAOYSA-N	376.453	2.750	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1ccc(OC)cc1)C(=O)O2	100112340	SJNPSQQBJBGHSA-WJDWOHSUSA-N	387.413	2.587	30	40	GFEB	
COc1ccccc1N1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1	3567426	CRDGPPMBCBSLRC-UHFFFAOYSA-N	384.867	2.981	30	40	GFEB	
C=CCN(c1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1)S(C)(=O)=O	2878193	PPAPZJUUQFMBMJ-UHFFFAOYSA-N	387.461	2.849	30	40	GFEB	
COC(=O)c1sccc1S(=O)(=O)/N=C(\O)C1=Cc2ccccc2OC1	71804258	XCDJYKWAZMDMGD-UHFFFAOYSA-N	379.415	2.656	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccnc1	100446577	XWDPLNYEMFBGOO-LFVOPCPISA-N	396.443	2.857	30	40	GFEB	
COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OCc1ccccc1F	4422765	QZZUVPLREPUPAD-UFFVCSGVSA-N	383.383	2.646	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cccc([N+](=O)[O-])c1O	36617111	RWGWYQFQFCGLJH-REZTVBANSA-N	389.165	2.838	30	40	GFEB	
COC(=O)N[C@@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OC)C(F)(F)F	2281221	ARMUQQRVFFFKCQ-AWEZNQCLSA-N	391.371	2.698	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1	20150189	LJEKJWMUBDPIMI-LJQANCHMSA-N	391.427	2.968	30	40	GFEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3s2)n1	3216617	LBKIJMVWWJCENT-MRVPVSSYSA-N	392.849	2.633	30	40	GFEB	
CCc1nc2ccccc2c(=O)n1/N=C/c1cc(OC)c(OC)cc1[N+](=O)[O-]	5047283	WPCRCSIPAYIBCS-RGVLZGJSSA-N	382.376	2.767	30	40	GFEB	
CCc1ccccc1NC(=O)C[C@@H]1N=C(N/C(N)=N/c2ccc(C)cc2)N=C1O	22607463	NGBUAWVWIHPBNF-KRWDZBQOSA-N	392.463	2.817	30	40	GFEB	
C=CCNc1nnc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)s1	7475535	HMHLAOYUUOXYFZ-SNVBAGLBSA-N	375.479	2.602	30	40	GFEB	
N#Cc1ccsc1NC(=O)CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	8328173	DJFWEKDILCZYLS-UHFFFAOYSA-N	395.488	2.928	30	40	GFEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cccc1OC	408530287	KAKFWDGZMDEZLK-UVTDQMKNSA-N	377.418	2.859	30	40	GFEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408534139	LLMBPNDQQQVWKR-LBPRGKRZSA-N	384.323	2.644	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505546	OGOVCXWVNUEMFW-OHXNRXLASA-N	388.461	2.612	30	40	GFEB	
N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccccc3)CC1)O2	225823928	XYUKSLOXGBXTKK-UHFFFAOYSA-N	382.441	2.747	30	40	GFEB	
C[C@H]1c2nc(CC(=O)NC3CCCC3)cn2CCN1C(=O)c1cccc(C#N)c1	585097762	OBWSMROJGSCPQK-HNNXBMFYSA-N	391.475	2.573	30	40	GFEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccccc1)C1=C(C[C@@H](C)CC1=O)N2	14165133	HAUOYKKGARMQCZ-PIGZYNQJSA-N	384.461	2.811	30	40	GFEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1O	16688243	OMMDRMQCKBXGQQ-ZROIWOOFSA-N	377.418	2.729	30	40	GFEB	
COc1ccc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1O	85409493	JLBPVNKYORXROU-INIZCTEOSA-N	376.372	2.823	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccn1	8743262	YWZVEFAQPNSORN-LFVOPCPISA-N	391.427	2.811	30	40	GFEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCC(C(=O)NCc2ccccc2)CC1	12745067	CADMVIJNUVZJAP-KRWDZBQOSA-N	390.487	2.914	30	40	GFEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccccc2Cl)c2ccccc21	18201170	TXZIKUNZNRCHNX-ZDUSSCGKSA-N	377.787	2.882	30	40	GFEB	
CNC(=O)N(O)[C@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C	13138742	NTWIGNCOACPQAH-HVOBPNNYSA-N	381.527	2.556	30	40	GFEB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=N/Nc1cccc(C(F)(F)F)c1	6230977	JACZEPXSVQDUET-YDZHTSKRSA-N	376.294	2.756	30	40	GFEB	
O=C(C[C@H]1S/C(=N\C[C@@H]2CCCO2)NC1=O)Nc1ccc2ccccc2c1	8520874	IXFWDJYSBHUGGH-DLBZAZTESA-N	383.473	2.935	30	40	GFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	16741188	FTQDIJABYFONSF-BCHHYXHLSA-N	386.926	2.906	30	40	GFEB	
Cc1ccc(S(=O)(=O)N[C@H](CCn2cnc(C#N)n2)c2ccccc2)cc1	21914796	CTZMPTPGPPRLLC-GOSISDBHSA-N	381.461	2.568	30	40	GFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3coc4ccccc4c3=O)c2C#N)C1	4275202	UYRRHIDGAFXQHH-UHFFFAOYSA-N	393.424	2.883	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C#N)cc3)sc2c1	16913866	RTMBPPBIFYCNQI-UHFFFAOYSA-N	386.458	2.671	30	40	GFEB	
CCCCOc1ccc(C(=O)NCC#CCOc2ccccc2C(N)=O)cc1	90610513	SVGLEVWJKWKHMH-UHFFFAOYSA-N	380.444	2.777	30	40	GFEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	4168239	NYECFJBTXDKULT-HXUWFJFHSA-N	396.487	2.855	30	40	GFEB	
Cc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\O)cc1C	8653207	LKAMYLCSGPMDKS-USMQXWLVSA-N	379.416	2.879	30	40	GFEB	
N#C[C@@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)NC12CCCCC2	14163012	ADVXSNVKMMWVHR-QGZVFWFLSA-N	385.899	2.790	30	40	GFEB	
CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)=C(Br)C1=O	15357173	QSTYNXNXIUXPQA-FOWTUZBSSA-N	399.222	2.922	30	40	GFEB	
Cc1nn(C)cc1[C@H]1C(C(=O)c2ccco2)=C(C(F)(F)F)Nc2ncnn21	17077338	GTMGGBVZBGHLLG-LBPRGKRZSA-N	378.314	2.627	30	40	GFEB	
N#C[C@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc12	19961516	WNEHHMOJUQDMSC-SJORKVTESA-N	385.427	2.747	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c1	20191973	HJJREANWLCNQNZ-LJQANCHMSA-N	380.444	2.835	30	40	GFEB	
CCc1ccc2nc(NC(=O)Cc3c(C)nc4c(C#N)cnn4c3O)sc2c1	40114787	ZUEKVYMXGZFUHS-UHFFFAOYSA-N	392.444	2.968	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312999	ZTLGGJLGWRYKPK-SVQNHAPJSA-N	380.535	2.951	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C(=O)NC1=S	408962744	UIGHQUQEZFXPAY-LDADJPATSA-N	379.485	2.966	30	40	GFEB	
Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC=C(c2ccc(C#N)cc2)CC1	528360609	ZWCGKFKZCBHNKD-UHFFFAOYSA-N	396.394	2.789	30	40	GFEB	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C	3370634	BAVAQMWIGBDAER-UHFFFAOYSA-N	375.494	2.606	30	40	GFEB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	3425148	MEMQTFOPXAYGAT-OAQYLSRUSA-N	376.416	2.744	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)c(C)n23)n(C)c1=O	4250863	YCGFNPPHZLFHDU-UHFFFAOYSA-N	397.866	2.903	30	40	GFEB	
CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c1C	5326402	XXFYQHOKVMRAFA-ZDUSSCGKSA-N	383.404	2.864	30	40	GFEB	
NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1	6884602	LWDKLQGTUZLGRT-DNTJNYDQSA-N	380.832	2.664	30	40	GFEB	
C=CCNC(=O)[C@@H](C)Sc1nnc([C@H]2COc3ccccc3O2)n1CC=C	7172172	DLUGWPRKSCPCOQ-CZUORRHYSA-N	386.477	2.759	30	40	GFEB	
C[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1	7773011	LYQNUJGXYCYTAY-KBPBESRZSA-N	380.404	2.639	30	40	GFEB	
CCOc1cc(C#N)ccc1OS(=O)(=O)c1cc(C(=O)OC)ccc1C	13000298	XNGIGFKMGXUJIM-UHFFFAOYSA-N	375.402	2.820	30	40	GFEB	
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2ccc(F)cc2)cc1	15676328	ZWMYPNRGBLIBMM-NRFANRHFSA-N	389.434	2.664	30	40	GFEB	biogenic,in-vitro
Cc1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c(C)c1[N+](=O)[O-]	19927276	ZFCQXLQSIXGFOP-UHFFFAOYSA-N	382.380	2.713	30	40	GFEB	
Cc1ccc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1S(C)(=O)=O	48418324	QJZGPXYBMCOXKP-UHFFFAOYSA-N	387.866	2.745	30	40	GFEB	
CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2365867	SHVWCJIIJWULQP-HZPDHXFCSA-N	381.480	2.578	30	40	GFEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2394821	ISRZHQAQSCKPBO-ZGUVFNMESA-N	387.447	2.972	30	40	GFEB	
COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H](/C(C)=N/O)C2	5621294	CQOIYSJAHABQEV-MBRHTDAKSA-N	396.487	2.766	30	40	GFEB	
COc1ccccc1CN/N=C/c1cc(Cl)c(OCC(=O)O)c(OC)c1	20761541	INXAIIUSRBPJRD-AWQFTUOYSA-N	378.812	2.944	30	40	GFEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1Cl	24926322	HDCZONSLMJCHKY-UHFFFAOYSA-N	390.852	2.933	30	40	GFEB	
COc1ccc(-c2nc(SCC(=O)NC3CCCCC3)[nH]c(=O)c2C#N)cc1	30587724	DTMYLLWIQOSSQK-UHFFFAOYSA-N	398.488	2.858	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	32503179	VPVTYRWPIJOFGC-RGEMVIMISA-N	380.535	2.782	30	40	GFEB	
N#CCN(C(=O)COC(=O)Cc1coc(-c2ccccc2)n1)c1ccccc1	37123959	PICUFYUMKDCVIM-UHFFFAOYSA-N	375.384	2.984	30	40	GFEB	
N/C(=N/OCC(=O)N1CCc2sccc2C1)c1cccc(C(F)(F)F)c1	54181981	NFSOKURWBCFWKQ-UHFFFAOYSA-N	383.395	2.989	30	40	GFEB	
C#CCOc1ccc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OCC	96193561	KGRIZKOYYGIXJT-UHFFFAOYSA-N	382.420	2.752	30	40	GFEB	
Cc1c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c(=O)n2c([nH]c3ccccc32)c1C#N	100312079	HFNNVWJIXPFRGO-AUEPDCJTSA-N	382.383	2.881	30	40	GFEB	
C=CCNC(=O)c1ccc(OCC)c(CN(C)S(=O)(=O)c2ccccc2)c1	224809327	VRLXVLPYWRYSEV-UHFFFAOYSA-N	388.489	2.822	30	40	GFEB	
N#Cc1cc2c([nH]c1=O)CCN(C(=O)CCc1ccccc1Br)C2	225681931	ZDVARIOIDKTPCG-UHFFFAOYSA-N	386.249	2.527	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cs1	10135265	VSERWNIUEGXWOT-LLVKDONJSA-N	391.449	2.901	30	40	GFEB	
N#CCn1c2c(c3ccccc31)CCN([C@H]1CC(=O)N(c3ccccc3)C1=O)C2	102330928	IRFGPMKEEWPYBR-FQEVSTJZSA-N	384.439	2.855	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cccc3nsnc23)cs1	19078056	CTNCKVCBEIAYKS-UHFFFAOYSA-N	375.435	2.541	30	40	GFEB	
Cc1ccsc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C	4291658	ASLAEKVSZVEWHR-AWEZNQCLSA-N	385.489	2.655	30	40	GFEB	
C=CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1	64985948	XMMPVQZHAWJXIH-LJQANCHMSA-N	386.473	2.562	30	40	GFEB	
C[C@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	69284052	FCSVRZGTVFGZSB-QWRGUYRKSA-N	392.271	2.678	30	40	GFEB	
C[C@@H](NC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1)c1ncn(C)n1	578754836	OFRVUUBFJQWHFL-CYBMUJFWSA-N	386.887	2.824	30	40	GFEB	
CCCCCCCn1c(CN2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C	96021410	SLQFQMJCRXCPGP-INIZCTEOSA-N	389.544	2.779	30	40	GFEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	575424436	LGCCHIKKLGTLEX-AWEZNQCLSA-N	398.333	2.747	30	40	GFEB	
C=CCOc1c(Br)cc([C@@H]2CC(=O)Nc3ncnn32)cc1OCC	6892290	HYWFWAVWTDKPGJ-LBPRGKRZSA-N	393.241	2.936	30	40	GFEB	
N#Cc1cnc(SCC(=O)Nc2ccc(Br)cc2F)nc1N	7045580	AUMHSAZQBPIYCI-UHFFFAOYSA-N	382.218	2.563	30	40	GFEB	
Cc1cccc[n+]1CC(=O)c1ccc(I)c([N+](=O)[O-])c1	23375008	HJGYWZBVPMDJGF-UHFFFAOYSA-N	383.165	2.678	30	40	GFEB	
C=C1[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	5631151	DBLSWDOECFKOLS-HOTGVXAUSA-N	382.332	2.882	30	40	GFEB	
Cc1ccc(C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	14730373	IORXXXNFQQZYOU-UHFFFAOYSA-N	377.452	2.566	30	40	GFEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1	409082381	LVGFAGDNRZKVMG-QINSGFPZSA-N	385.441	2.656	30	40	GFEB	
Cc1cc(C)n([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2cccs2)n1	575609562	DJTHVMOTLQOBHI-QGZVFWFLSA-N	393.472	2.777	30	40	GFEB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(C#Cc3ccccn3)c1)CS2	32905228	JWLACGXSKXFTJF-WIYYLYMNSA-N	377.469	2.874	30	40	GFEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(C)s1	4519823	ZMDIXSKMBXXWHA-UHFFFAOYSA-N	386.506	2.946	30	40	GFEB	
N#CC1(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)CCCC1	9387907	FDNGEVVLNGPNLM-UHFFFAOYSA-N	377.444	2.948	30	40	GFEB	
Cc1cccc(OC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	15578276	ASQSFXDYRXTHIU-UHFFFAOYSA-N	384.457	2.873	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@H](c3nnc(-c4ccccc4)o3)C2)cc1	49170783	FJLRBDUVOKMHPN-INIZCTEOSA-N	380.429	2.786	30	40	GFEB	biogenic,in-vitro
N#Cc1ccccc1OCC(=O)N1CCC(C(=O)Nc2ccc(O)cc2)CC1	78993741	UFBXUPJCIPICEW-UHFFFAOYSA-N	379.416	2.520	30	40	GFEB	
O=C(O)COc1ccc(Br)cc1/C=N\Nc1ccc([N+](=O)[O-])cn1	408911844	OPTCWPCNQGVWNO-FMQZQXMHSA-N	395.169	2.662	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@@H]3COCCN3c3ccnc(C#N)n3)c2C)c1	563426692	JAEQHEUVDFYOAI-SFHVURJKSA-N	390.447	2.737	30	40	GFEB	
CC(C)(C)n1ncc(N2CCN(c3ccc(C#N)cc3F)CC2)c(Cl)c1=O	60355949	VUUHTRNXKGLYAI-UHFFFAOYSA-N	389.862	2.989	30	40	GFEB	
Cc1cc(F)cc(C#N)c1S(=O)(=O)N1C[C@H](c2cnn(C)c2)C(C)(C)C1	601458054	ARQKZVNJTLOJEU-MRXNPFEDSA-N	376.457	2.554	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)NCCCOc3ccccc3F)cc2C1=O	11355052	ZTNZGXBTZQPCDI-UHFFFAOYSA-N	382.391	2.807	30	40	GFEB	
C#CCn1cc(CN2CCc3nc(N4CCCC4)[nH]c(=O)c3C2)c2ccccc21	12145346	SMGBTBMCROAEFV-UHFFFAOYSA-N	387.487	2.516	30	40	GFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	104128026	XAEMTJCBIBNKGZ-GHNGSUTGSA-N	396.399	2.707	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310824	IMCDAPJHEONLPF-NNGLLJABSA-N	386.498	2.531	30	40	GFEB	
O=C(C[n+]1cccc(C(=O)NCc2ccccc2)c1)c1cccc([N+](=O)[O-])c1	4903152	RLXFIAMQWNSUDW-UHFFFAOYSA-O	376.392	2.695	30	40	GFEB	
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4ccccc4Cl)c3nc12	6809426	ZQDURGQTBDKVEA-UHFFFAOYSA-N	376.803	2.891	30	40	GFEB	
O=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S(=O)(=O)O)C=C1O	12375263	HGPSVOAVAYJEIJ-UNOMPAQXSA-N	386.381	2.727	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1CCN(Cc2ccc(Br)s2)CC1	22781819	GLDYVHKYSWUXIU-UHFFFAOYSA-N	398.370	2.829	30	40	GFEB	
COc1ccccc1NS(=O)(=O)c1cc(C(=O)O[C@H](C)C#N)ccc1F	23416746	PWDWWXSMPSUIKG-LLVKDONJSA-N	378.381	2.704	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)N1CCN(C(=O)c2cccc(Cl)c2)CC1	25363901	BOOUHJCBLZQAEL-QRWLVFNGSA-N	390.915	2.541	30	40	GFEB	
C=CCc1ccccc1OCc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)o1	27983915	YICSDVVWANZZPO-OAHLLOKOSA-N	375.446	2.504	30	40	GFEB	
CS[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1CC(C)C	62716471	JEGGMTYAUIUAQK-GOSISDBHSA-N	392.433	2.736	30	40	GFEB	
COc1ccccc1[C@@H](CNC(=O)C#Cc1ccc2c(c1)OCO2)N1CCCC1	83976225	GQPALKMFQUKDRS-LJQANCHMSA-N	392.455	2.729	30	40	GFEB	
C=CCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2cc(OC)c(OC)cc21	100643346	JZJFYGTUFIOCLY-UHFFFAOYSA-N	394.427	2.840	30	40	GFEB	
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)N(C)C	222911080	VDSRCRCRZYKYBF-UHFFFAOYSA-N	399.472	2.753	30	40	GFEB	
COc1ccc2c(=O)n(CC3CCN(c4cnccc4C#N)CC3)cnc2c1	2069629022	ZTSINJNMXSUZEC-UHFFFAOYSA-N	375.432	2.588	30	40	GFEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21	783825	HOFFXXBAYIEJHL-IBGZPJMESA-N	384.229	2.890	30	40	GFEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3N)c2C#N)C1	23542849	FRASFZUGNZFTNJ-SECBINFHSA-N	388.522	2.658	30	40	GFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\C=C\c2ccccc2)cc1	408721054	JEXRDTMDSSQMSG-FYIBQWGRSA-N	386.419	2.715	30	40	GFEB	
COc1ccc(CN2CNC(=Nc3nc(C)c4cc(C)ccc4n3)NC2)cc1	19320744	YSUFCKBJNHOREL-UHFFFAOYSA-N	376.464	2.853	30	40	GFEB	
CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCCc1ccccc1	4422750	ZMYSRHJXYZSJKS-HYARGMPZSA-N	393.447	2.940	30	40	GFEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1CCN(C)C	5445203	DWEFKHCXUOCKFT-LFVOPCPISA-N	380.444	2.679	30	40	GFEB	
COc1ccc(NC(=S)N/N=C/c2cc3ccccc3[nH]c2=O)cc1OC	9669234	OGZMXIORZZDJGB-RGVLZGJSSA-N	382.445	2.866	30	40	GFEB	
NC(=O)c1cc([C@H]2CCCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)C2)[nH]n1	608005234	AYRLKYSQEDPYDO-FQEVSTJZSA-N	398.466	2.928	30	40	GFEB	
CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@](O)(C[C@@H](C)[S@@](=O)CC)CC1=O	642772049	HCOUNBHCRODVOL-WEXSRRTQSA-N	391.917	2.975	30	40	GFEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)ccc1O	5444449	WMGXFOACUPHNKS-SFHVURJKSA-N	378.384	2.893	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1	20227642	YQSLJLZJOVPXKU-QGZVFWFLSA-N	385.851	2.875	30	40	GFEB	
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1	21132762	HHXUTYIJJSHXHE-JTQLQIEISA-N	376.265	2.556	30	40	GFEB	
C=CCNC(=O)CSc1nnc2n(-c3ccccc3)c(-c3ccccc3)nn12	32922645	GRUCJHFDITZMNZ-UHFFFAOYSA-N	390.472	2.976	30	40	GFEB	
Cc1nn(CC(=O)N[C@H](c2ccccc2)c2cccs2)c(=O)c(C#N)c1C	7385533	UGJKKJKDJHOQKP-LJQANCHMSA-N	378.457	2.699	30	40	GFEB	
CN(C)CCCNc1c(C#N)c2c(c3nncn13)CN(Cc1ccccc1)CC2	12408443	FQWIJXNXRIAMNG-UHFFFAOYSA-N	389.507	2.523	30	40	GFEB	
COC(=O)C1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	7636697	GBWHMLHGQUQYSJ-UHFFFAOYSA-N	375.494	2.712	30	40	GFEB	
C[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	7773013	LYQNUJGXYCYTAY-UONOGXRCSA-N	380.404	2.639	30	40	GFEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ncccn5)CC4)[C@H]3C[C@H]12	61997757	XYKSVNDXUQWESH-ZJQTUCFNSA-N	396.535	2.913	30	40	GFEB	biogenic
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	224814857	ZWFRYXATERTONV-UHFFFAOYSA-N	391.445	2.872	30	40	GFEB	
CCOC(=O)[C@H]1[C@H]2CS[C@@](c3ccccc3)(S2)C(C#N)(C#N)C1(C#N)C#N	101733809	YKWJBGCAZVAFJG-CLCXKQKWSA-N	394.481	2.948	30	40	GFEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC#N)c1	3277357	TZHMYPFSALYNKW-UHFFFAOYSA-N	386.429	2.757	30	40	GFEB	
N#CC1(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CCCCC1	5216613	LJWWZGDYHXWKQT-UHFFFAOYSA-N	380.231	2.932	30	40	GFEB	
C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	5289611	BBAPCFQHBPDLHP-SJCJKPOMSA-N	395.440	2.932	30	40	GFEB	
COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(O)n2)cc1	8830074	CIFACZCOCKENMB-CIAFOILYSA-N	395.419	2.640	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)Cc3ccc(C(=O)OC)cc3)cc2C1=O	12938358	LNOPRNSZAGLJFD-UHFFFAOYSA-N	392.411	2.527	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]1c1cccc([N+](=O)[O-])c1	18059239	KEHOEDMTRWXRQD-MRXNPFEDSA-N	376.365	2.524	30	40	GFEB	
C=CCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CCC2	20478157	PTFHOEBEXAELGM-UHFFFAOYSA-N	377.492	2.916	30	40	GFEB	
C#CCOc1cccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)c1	22917216	LFWGXVYAANKAQN-RJGXRXQPSA-N	376.500	2.561	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(O)c(Br)c1	100230408	WENBHONYSBZUPR-CLJWGSFLSA-N	387.233	2.542	30	40	GFEB	
COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409999	YDUJKUMGAZWZRL-FCIDVOKBSA-N	375.222	2.599	30	40	GFEB	
C[C@@H]1C[C@@H]2[C@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	1857794546	YKXQYEQVNAGJLP-OIEXQGDKSA-N	396.430	2.716	30	40	GFEB	
COc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(-c3ccccc3)c(C)c2C#N)n1	12372103	YSZGKPPTJLCHJP-UHFFFAOYSA-N	395.444	2.685	30	40	GFEB	
Cc1nn(-c2ccccc2)c(C)c1/C=N/N=c1\[nH]n2cnnc2c2ccccc12	1302309	MTYPDUIKOGDKPT-WSDLNYQXSA-N	382.431	2.948	30	40	GFEB	
CCOc1cc(C#N)ccc1OCc1nc(CNC(=O)c2ccccc2)no1	12918201	IYLOKJWBPPACQA-UHFFFAOYSA-N	378.388	2.849	30	40	GFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	13728193	YTIRZNSFNLTIEF-GOSISDBHSA-N	382.464	2.557	30	40	GFEB	
C=CCNC(=O)CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1	8878929	XLFNUFRBMIJUSP-UHFFFAOYSA-N	387.487	2.721	30	40	GFEB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2SCC#N)C1=O	6542769	LGLIYMMVCITFQA-HXUWFJFHSA-N	394.456	2.708	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C)n(Cc2ccco2)c1C	9834437	WDTOQULDYPUVQR-UHFFFAOYSA-N	384.465	2.786	30	40	GFEB	
COCc1cc(C)n(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(=O)c1C#N	408599858	MXZRYTAIFAJXJU-UHFFFAOYSA-N	396.472	2.625	30	40	GFEB	
C(#CCN1CCN(c2ccccc2)CC1)COC1CCN(c2nccs2)CC1	1889136230	UQCPZIGUWFFCIO-UHFFFAOYSA-N	396.560	2.954	30	40	GFEB	
COc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC(=O)c1ccccc1C	20034880	KRTZWYFEPMKHPZ-KEBDBYFISA-N	383.429	2.776	30	40	GFEB	
Cc1ccc(/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc4c(c3)OCO4)S2)cc1	1274036	HQOKUUFJPOZXDV-MRXNPFEDSA-N	383.429	2.972	30	40	GFEB	
COc1cc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc(OC)c1OC	2631819	LVMARGOHWXBUOS-YBFXNURJSA-N	378.450	2.642	30	40	GFEB	
N#CCCN(C(=O)COC(=O)c1cc2ccccc2oc1=O)c1ccccc1	3235854	BYPCUKVGLKUOKQ-UHFFFAOYSA-N	376.368	2.897	30	40	GFEB	
CC(C)(C)c1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1	4699162	LWHRNDIFZMMLKZ-WOJGMQOQSA-N	377.422	2.910	30	40	GFEB	
COCc1cc(C)nc(NN/C=C2\C(=O)N(c3ccccc3)N=C2C)c1C#N	5336725	LZHCUENFFXNJAG-WQRHYEAKSA-N	376.420	2.631	30	40	GFEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	6613952	RIDQLDGJPZFTQA-QGZVFWFLSA-N	378.881	2.532	30	40	GFEB	
C=CCn1c(SCC(=O)NC2Cc3ccccc3C2)nnc1-c1cccnc1	10494372	JRDURDDHEBELDK-UHFFFAOYSA-N	391.500	2.902	30	40	GFEB	
N#CC1(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)CCCC1	13295593	LFQCHEBWGMASPW-UHFFFAOYSA-N	396.451	2.999	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1	103994578	KURBUBVOHHLKQO-SDNDWZSWSA-N	397.427	2.980	30	40	GFEB	
Cc1cccc(CS(=O)(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)c1	1775970885	ITCXPVCVNVEHQG-IBGZPJMESA-N	385.489	2.883	30	40	GFEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	5799599	XHILBEBZTFKDCP-DJJJIMSYSA-N	397.427	2.750	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccccc2F)cc1	6187867	ZASYVVSQZMMDMG-IBGZPJMESA-N	399.418	2.721	30	40	GFEB	
COc1ccc(CN2C(=O)[C@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	9134605	JCYBEKZPTLWCCP-SFHVURJKSA-N	383.366	2.974	30	40	GFEB	
Cc1c(C)n(CCCO)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	9303872	AWGQXXZUTRXTDC-SSDVNMTOSA-N	378.436	2.629	30	40	GFEB	
Cc1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(=S)Nc2ccccc2)cc1C	13496270	QZZSCPFYJHYMGU-UHFFFAOYSA-O	384.510	2.650	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@H](C)O[C@H](C)C3)o2)SC1=S	15227209	YCBOFJVGHUIQLI-JAFZBNKISA-N	390.490	2.547	30	40	GFEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	78281756	ABGUZAVIFZZDDZ-MHYQPVDNSA-N	384.472	2.934	30	40	GFEB	in-vitro
Cc1ccc(S(=O)(=O)/N=C(\O)c2ccc(-n3ccnc3)cc2)cc1N(C)C	95456293	KIOVUDDRKFKSNW-UHFFFAOYSA-N	384.461	2.940	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309417	BYHLTRZUVFLGDZ-SVQNHAPJSA-N	380.535	2.951	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1ccco1	102750700	YXOAWKHUHBATCV-LFVOPCPISA-N	393.443	2.755	30	40	GFEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(N)C#N)cc1	218225074	WFHCHTYGPGKCMG-ULQDDVLXSA-N	391.290	2.918	30	40	GFEB	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]34C	256501568	IOSXSVZRTUWBHC-ZSRVUSQJSA-N	388.460	2.819	30	40	GFEB	endogenous,in-man
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2nc(-c3ccc(F)cc3)no2)C1=O	23295409	HRLKWPULFHMDDY-FQEVSTJZSA-N	391.362	2.715	30	40	GFEB	
C/C(O)=C1/C(=O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1	101152749	UQDGWSNAJZQNFQ-QZFKAFNDSA-N	376.365	2.524	30	40	GFEB	
COc1ccc(OCCN2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1	57693097	CAKHUPRLGORLET-UHFFFAOYSA-N	382.420	2.676	30	40	GFEB	
CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2cccc(C#N)c2)NC(=O)N1C1CC1	11210423	UCFZXCCCMZXOSH-SFHVURJKSA-N	377.404	2.996	30	40	GFEB	
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1	3343857	HIUVQLZUVGDGJU-KGLIPLIRSA-N	389.521	2.958	30	40	GFEB	
COc1ccccc1NC(=O)C[C@H]1S/C(=N\CCc2cccs2)NC1=O	12995523	AZLDBLMRUJNZPJ-OAHLLOKOSA-N	389.502	2.916	30	40	GFEB	
C[C@H]1CN(C(=O)c2ccco2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	96579314	VQAFWFXPBNSCPQ-GHXQLAGASA-N	393.490	2.795	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1	36638640	RAEIRWHVWNWYOK-VSQPTQRUSA-N	380.535	2.951	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O	4249289	OWOIXBDIYYULQZ-LBPRGKRZSA-N	385.855	2.524	30	40	GFEB	
C=CCn1c(=O)[nH]c2cc(C(=O)N3CC=C(c4ccccc4)CC3)ccc2c1=O	4792957	GQXSLUIVBTVWJH-UHFFFAOYSA-N	387.439	2.805	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(O)c(OC)c1	102862590	BTSCHUXOELPEKJ-IBOXJLQUSA-N	389.429	2.530	30	40	GFEB	
C=CCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O	100765462	FKWKCAJMYRBWMT-QZTJIDSGSA-N	383.492	2.877	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCc2ccc(OCC)cc2)cc1)S(C)(=O)=O	10448789	SOHFDYBCHRJMPT-UHFFFAOYSA-N	388.489	2.967	30	40	GFEB	
COc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc([N+](=O)[O-])cc1	4508480	IBJAHIVCPIYSQJ-SRZZPIQSSA-N	383.364	2.535	30	40	GFEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Cl)cc1	6863437	QRXWXJOXBPRDFS-AGZSBTIMSA-N	376.825	2.883	30	40	GFEB	
CC(C)/N=C(/S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	8694104	YXVRGBUHSOBVHY-UHFFFAOYSA-N	395.472	2.706	30	40	GFEB	
C=CCNC(=O)[C@@H](C)OC(=O)[C@H](C)CC(=O)c1cccc(Br)c1	95962733	SFAKQVVFUDWLCA-VXGBXAGGSA-N	382.254	2.892	30	40	GFEB	
COc1ccc(CCNC(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1	70929529	ZHJMITSWMTUIID-UHFFFAOYSA-N	393.491	2.720	30	40	GFEB	
C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccccc3OC)CC2)cs1	225469711	COVYKKNWQSWBHJ-UHFFFAOYSA-N	385.533	2.700	30	40	GFEB	biogenic,in-vitro
C=CCNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3	2974366	VVHMCKKVFGRGJK-UHFFFAOYSA-N	375.450	2.650	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)cn23)n(C)c1=O	4940143	VHHCKPFHAJAXJI-UHFFFAOYSA-N	383.839	2.595	30	40	GFEB	
C=CCOC(=O)CCCCC(=O)OC(C)OC(=O)CCCCC(=O)OCC=C	4416576	KXWGQGDRVCQEJN-UHFFFAOYSA-N	398.452	2.998	30	40	GFEB	
N#CCCn1cc(CN2CCN(CCN3CCCC3)CC2)c(-c2ccccc2)n1	22788559	CXFNRBCLYSKQQS-UHFFFAOYSA-N	392.551	2.677	30	40	GFEB	
CON(C)S(=O)(=O)c1cc(C(=O)N(C)c2cccc(C#N)c2)ccc1Cl	58004167	HYAOKISYSYWLET-UHFFFAOYSA-N	393.852	2.670	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314719	SESFRRFGOZKGCX-IUTYPILCSA-N	384.498	2.782	30	40	GFEB	
CS[C@@H]1C(C(=O)c2ccccc2C)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716399	GCBCAHAMUUXACH-RNODOKPDSA-N	389.473	2.659	30	40	GFEB	
COC(=O)C1=C(COc2ccccc2C#N)N(C)C(=O)N[C@@H]1c1ccccc1	12945808	QUVWRYVTWQDXCU-LJQANCHMSA-N	377.400	2.760	30	40	GFEB	
CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(C#N)cc1	9328177	NAPDWUARSILVOY-UHFFFAOYSA-N	395.444	2.668	30	40	GFEB	
COc1ccc(CN/N=C/c2cn(CCC(N)=O)c3ccccc23)cc1OC	20196026	WLBGODPLVIAAIX-ZMOGYAJESA-N	380.448	2.658	30	40	GFEB	
C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225001931	HMGXBVGRRFKTIY-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C)c2C)ccc1OCC#N	4524657	BRWZALRGBOWVEL-SOFGYWHQSA-N	382.416	2.992	30	40	GFEB	
C[C@@H](OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NC1(C#N)CCCCC1	4219454	VDFQZWVWETXBQR-CYBMUJFWSA-N	391.449	2.961	30	40	GFEB	
N#CCCN(CCC#N)C(=O)COC(=O)c1cc(Br)ccc1Cl	22527886	JWHOUULHGOOVBY-UHFFFAOYSA-N	398.644	2.915	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1	409406048	JJDFHTNLCYXLIA-DSIZOQBWSA-N	376.372	2.527	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc1C	9691145	GYEYFTAZJKSSSD-BFUOFWGJSA-N	388.493	2.973	30	40	GFEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H]2[C@@H](C)[C@@H](OC)C2(C)C)cc1	95987373	DWUWTAUQRXPGTL-KBRIMQKVSA-N	395.525	2.674	30	40	GFEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cnccn1)C2	585107015	OCJVBLJBCGBUFS-JOCHJYFZSA-N	386.459	2.800	30	40	GFEB	
CC(=O)Oc1ccc(/C=N/N(C)CN(C)/N=C/c2ccc(OC(C)=O)cc2)cc1	1708005	UWVDIFCDHDCANR-MSKUYSOUSA-N	396.447	2.726	30	40	GFEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1	3300510	ZYTQMSRUMYUJDN-LJQANCHMSA-N	391.427	2.889	30	40	GFEB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	4476474	RDZKOSTYJOQXPL-IBGZPJMESA-N	382.807	2.617	30	40	GFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@@H](C)O	4103564	WWRUGKDYUVYWEH-AUUYWEPGSA-N	381.428	2.963	30	40	GFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccco4)n(C(C)C)c3nc12	101084472	NXVKEGXQHHHXLQ-HKOYGPOVSA-N	387.399	2.744	30	40	GFEB	
C=CCc1c(OCC(=O)Nc2nccs2)ccc2nc3n(c(=O)c12)CCC3	20745464	NGFOTZURRKWHTK-UHFFFAOYSA-N	382.445	2.545	30	40	GFEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	11999692	DNJIMNZSQYXKMB-AYGAQVIVSA-N	386.926	2.737	30	40	GFEB	
CN(CCC#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	3217654	GPJXOKABDIXYQH-UHFFFAOYSA-N	383.901	2.890	30	40	GFEB	
Cc1ccc(N2C(=O)/C(=C/c3ccccc3OCC#N)C(=O)NC2=S)cc1	9323771	AYVQRHVNLOHMNN-FOWTUZBSSA-N	377.425	2.729	30	40	GFEB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC1=C[C@@H](C#N)C(=O)N[C@@]12O	118936582	PNCUWLXPFXZHKG-VNIZJLAOSA-N	382.504	2.805	30	40	GFEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(Br)c1O	3238038	LGMJNENMRFFINS-QGMBQPNBSA-N	375.178	2.793	30	40	GFEB	
N#Cc1c(NC(=O)CCN2CCN(c3nccs3)CC2)sc2c1CCC2	57923236	QHLOGQOKHBZCRV-UHFFFAOYSA-N	387.534	2.716	30	40	GFEB	
Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)Cc2ccc(C#N)cc2)c(C)c1	12772064	ZCBWZBUNRBLGGI-UHFFFAOYSA-N	385.489	2.884	30	40	GFEB	
CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	13511162	CFPHWDZNMFKXFO-UHFFFAOYSA-N	394.475	2.922	30	40	GFEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccc1	5150515	BQLRZKMCNQYDAU-ZMOGYAJESA-N	398.426	2.823	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(I)c2)c1	6316585	YEQXXQFUVQSVLJ-UHFFFAOYSA-N	384.198	2.964	30	40	GFEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1cccc([N+](=O)[O-])c1	4903893	VHNUBVMIJKXRFR-JBVUFVISSA-N	394.383	2.565	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2)nc1	8128671	CMKYLJCBGBHFML-XSFVSMFZSA-N	376.482	2.957	30	40	GFEB	
Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1CCO[C@H](C(=O)O)C1	591352866	KTNHHFCLNPQLOC-SFHVURJKSA-N	381.388	2.976	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)NCCC(C)C)nc2ccccc2c1=O	3515904	AHQXDQZVWBIOET-UHFFFAOYSA-N	388.493	2.547	30	40	GFEB	
Cc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O	3646285	BHLSQXLXHYFCIJ-MRXNPFEDSA-N	385.423	2.557	30	40	GFEB	
CCOc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(-c3ccccc3)c2=O)cc1	9087193	KRBSQFBPWSLJBD-JLHYYAGUSA-N	378.384	2.526	30	40	GFEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2cccs2)c2cc(Br)ccc21	4554129	SOFVCXIDCBUFDK-KRWDZBQOSA-N	390.258	2.951	30	40	GFEB	
CCOc1ccc2nc(NCCCNC(=O)c3cnccn3)c(C#N)cc2c1	35311777	DLEKIZRYFIQZFM-UHFFFAOYSA-N	376.420	2.527	30	40	GFEB	
CCOc1ccc(-n2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)n2)cc1	256049371	ZORNILXTVZJRIO-UHFFFAOYSA-N	388.475	2.860	30	40	GFEB	
N#Cc1ccc(-n2nccc2NC(=O)[C@@H](C[C@H]2COCCO2)C(F)(F)F)cc1	597232997	YDVPAROHSIFLNA-LSDHHAIUSA-N	394.353	2.666	30	40	GFEB	
O=C(N1CCSCC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	3149863	WLTYBAPFZADURV-SECBINFHSA-N	377.228	2.757	30	40	GFEB	
CC(C)CN1C(=O)[C@](NC(=O)C2CC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2211062	UEQFIKWMPCVDRE-SFHVURJKSA-N	386.414	2.955	30	40	GFEB	
Cc1ccc(NCc2ccc(C#N)cc2F)cc1S(=O)(=O)N1CCOCC1	11549695	HIADVWWLVVUOFF-UHFFFAOYSA-N	389.452	2.639	30	40	GFEB	
CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(C)CC1	15906287	MCILXLFRBWEFRW-HYARGMPZSA-N	392.809	2.895	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3cccc([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408754021	LMTXZRLDSWFOIR-RPJLVFAOSA-N	382.401	2.670	30	40	GFEB	
COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C=O)cc1	218115863	AICLLSNWTNQVTL-OKZBNKHCSA-N	375.833	2.997	30	40	GFEB	
Cc1ccc2c(c1)c(=O)n(C)c1nnc(COc3ccc(C#N)cc3Cl)n21	40114312	LBUFTWAELGFKOR-UHFFFAOYSA-N	379.807	2.994	30	40	GFEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccnc1)c1ccc(F)cc1	17919862	YUEWZOOIHCAHEP-FUHWJXTLSA-N	382.391	2.978	30	40	GFEB	
CN(C)c1ccc(CCCNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1	11693756	QDTASRDSKQBRQY-UHFFFAOYSA-N	384.867	2.965	30	40	GFEB	
CC(=O)Nc1cccc(-n2c(C)nnc2SCC(=O)NC2(C#N)CCCC2)c1	12540780	AJPPZVWUNDOWPV-UHFFFAOYSA-N	398.492	2.579	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	5445231	OWXLOONIYNFCLS-GHNGSUTGSA-N	395.415	2.578	30	40	GFEB	
COc1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCC#N	408719764	QXZSFHNCHNBWFE-YBFXNURJSA-N	391.452	2.985	30	40	GFEB	
COC(=O)/C=C1/S/C(=N\Nc2nc(C)cc(C)n2)N(c2ccccc2)C1=O	94992771	PWNSRJWCCFCGGK-YNBGFKIQSA-N	383.433	2.613	30	40	GFEB	
CN1C[C@@H](C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)CC1=O	19587375	VMJUIIVDGDEROF-IBGZPJMESA-N	375.472	2.884	30	40	GFEB	
COCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C\c1ccncc1)C2=O	20589189	SDJXELKCCNQWBC-UYRXBGFRSA-N	398.459	2.807	30	40	GFEB	
O=C(C[C@@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)c(Cl)c1	21132540	GHZMUWKHMIJKGG-GWCFXTLKSA-N	385.848	2.574	30	40	GFEB	
C=CCN1C(=O)[C@@](NC(=O)c2cccnc2)(C(F)(F)F)N=C1c1ccccc1	12363500	SXRBKVACPRWXOX-GOSISDBHSA-N	388.349	2.545	30	40	GFEB	
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2CC2CCCCC2)cc1	15676326	UXKPCLKUTNYPMZ-NRFANRHFSA-N	377.492	2.905	30	40	GFEB	biogenic,in-vitro
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315479	MPKJKGXWOPNOSQ-VFAFWLKOSA-N	398.525	2.511	30	40	GFEB	
N#Cc1ccc(NC[C@@H]2CC[C@@]3(COCCN(CCc4ccccc4)C3)O2)nc1	306142942	XOTFPNRAMRBLIV-JTHBVZDNSA-N	392.503	2.858	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)C(=O)NC1=S	408901567	GLOFGYJEFJFMPA-LFIBNONCSA-N	380.425	2.962	30	40	GFEB	
CN(C(=O)Cn1nc(-c2c(F)cccc2F)ccc1=O)C1(C#N)CCCCC1	530124567	CPTXPKZUNUFJAU-UHFFFAOYSA-N	386.402	2.873	30	40	GFEB	
C#Cc1cccc(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)c1	583622173	VAKDTHDKEIQLPP-QGZVFWFLSA-N	399.454	2.504	30	40	GFEB	
N#CCCN1CCN(C(=O)Nc2ccc(N3CCc4sccc4C3)nc2)CC1	602791887	XEMGQLGPSJICPJ-UHFFFAOYSA-N	396.520	2.769	30	40	GFEB	
N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	8135621	XUCIQANUZVLCNW-OAHLLOKOSA-N	387.436	2.737	30	40	GFEB	
C[C@@H]1CCC[C@@H](C)N1C1=NC2(CCN(Cc3ccccc3)CC2)[C@H](C#N)C(=O)N1	20673322	MVYZYFSMRHOJSP-QWFCFKBJSA-N	393.535	2.910	30	40	GFEB	
N#Cc1ccccc1CS(=O)(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2	8771152	CAKARLRDCZQFGG-SFHVURJKSA-N	384.457	2.996	30	40	GFEB	
Cc1ccc(N/C(=N\OCC(=O)Nc2ccc(F)cc2)c2nonc2N)cc1	4455741	ZWAANQKITKQFHB-UHFFFAOYSA-N	384.371	2.528	30	40	GFEB	
CCOc1nc2ccccc2nc1[C@H](C#N)C(=O)NCc1ccccc1OC	5484688	MVXLVBQLQOVLAH-HNNXBMFYSA-N	376.416	2.961	30	40	GFEB	
CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)Nc1nc2c(C#N)cccc2n1C	584908604	XOPRYIAVNLXTAA-MFMIUCCHSA-N	383.477	2.641	30	40	GFEB	
COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OC)c3)C(=O)N2C)cc1	14001705	FKUJGORDBBRSML-BSBNDGSWSA-N	385.445	2.904	30	40	GFEB	
COc1ccc(CC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)cc1	12224493	TYYIZYMIYKRYPY-UHFFFAOYSA-N	391.471	2.602	30	40	GFEB	
CCCn1c(=O)c2ccccc2n2c(=S)n(CN(CCC#N)CCC#N)nc12	12552681	TUIKYFINFFFKAM-UHFFFAOYSA-N	395.492	2.677	30	40	GFEB	
COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)N(C)CC[C@@]314	100393736	PCGGWLLGERNERR-MAAHGYRXSA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
CCCCn1c(=O)[nH]c(O)c(C(=O)/C=C/c2ccc(N(CC)CC)cc2)c1=O	9012670	NHJZFERSLKLZHT-JLHYYAGUSA-N	385.464	2.785	30	40	GFEB	
C#CCN(Cc1ccco1)C(=O)Nc1cccc(OCC(=O)N2CCCC2)c1	63390759	QHZDWBKVUKGKLT-UHFFFAOYSA-N	381.432	2.948	30	40	GFEB	
CCCN(C(=O)CO/N=C/c1ccc(C(C)(C)C)cc1)[C@@H]1CCS(=O)(=O)C1	7985178	DWBUNIWLCSLUMW-KOMLCTQHSA-N	394.537	2.760	30	40	GFEB	
COc1ccc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)cc1	256046461	GBAGAMJTPITDKZ-UHFFFAOYSA-N	378.411	2.613	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc3c(c2)OCO3)nc1C	7149809	CVDUEINGPOTINH-UHFFFAOYSA-N	399.428	2.898	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310821	IMCDAPJHEONLPF-YTLYVFJMSA-N	386.498	2.531	30	40	GFEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1	2407500	SZEFCQSSTWKBLB-WYMPLXKRSA-N	381.399	2.758	30	40	GFEB	
COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(OC)c1	3521795	ZTDCDLTYFVXYGT-UHFFFAOYSA-N	382.372	2.596	30	40	GFEB	
C=CCc1c(OCC(=O)Nc2ccccc2O)ccc2nc3n(c(=O)c12)CCC3	20762838	VJTQPCORBPRBHA-UHFFFAOYSA-N	391.427	2.794	30	40	GFEB	biogenic
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cccc3cccnc23)CC1	24333740	UFNDISZYFFVCMC-UHFFFAOYSA-N	392.484	2.613	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1	33936373	MFSLNGSLIJGFAN-XHBKTUGNSA-N	383.444	2.863	30	40	GFEB	
COC(=O)C(C(=O)CSc1nnc(CSC)o1)=C1Nc2ccccc2N1	40050551	QCDQKMQGAXUYRR-UHFFFAOYSA-N	392.462	2.516	30	40	GFEB	
N#Cc1ccccc1N1CCCN(C(=O)NC[C@H]2COc3ccccc3O2)CC1	43076417	RGKSHSSNTDOMHW-SFHVURJKSA-N	392.459	2.620	30	40	GFEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ncccn5)CC4)[C@H]3C[C@H]12	61997755	XYKSVNDXUQWESH-MTSAVCEVSA-N	396.535	2.913	30	40	GFEB	biogenic
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315485	MPKJKGXWOPNOSQ-XSAFGROZSA-N	398.525	2.511	30	40	GFEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOC)cc1	102521490	GHJCLULBEWGMAR-GHNGSUTGSA-N	383.400	2.913	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1	102804830	WYRRIDRSFDQMDJ-LFVOPCPISA-N	397.427	2.777	30	40	GFEB	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(NC(=O)CC(C)(C)C)n1	198023508	GOWNICJKELOXRM-UHFFFAOYSA-N	390.289	2.932	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cnccn1	2386150	KUJPCBGSBCDDGG-UHFFFAOYSA-N	396.476	2.969	30	40	GFEB	
CCOC(=O)COc1ccc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OCC	5652027	CXVMAOUKYFIRBM-WJDWOHSUSA-N	385.420	2.542	30	40	GFEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3cccc(OCC(=O)O)c3)C2=O)s1	6160420	AAPJBVAZQTZMMQ-XPBVESFFSA-N	389.458	2.982	30	40	GFEB	
CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)N(CCC#N)c1ccccc1	8705888	WIBGTXCNXDDEFV-UHFFFAOYSA-N	394.475	2.902	30	40	GFEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1F	29052483	IRRAQBVQWXZAIX-UHFFFAOYSA-N	376.409	2.745	30	40	GFEB	
N#Cc1cccc(Cn2cnc3c(nnn3Cc3ccccc3Cl)c2=O)c1	67259952	CQZVMEGTDXZQLK-UHFFFAOYSA-N	376.807	2.610	30	40	GFEB	
CCCCCCCCCCCC(=O)O[C@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)O	100500110	RCJRJPPOMCHVHQ-LSDHHAIUSA-N	398.543	2.504	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3cccc([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408754015	LMTXZRLDSWFOIR-GDXCHIGESA-N	382.401	2.670	30	40	GFEB	
COc1ccc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc1OC	14161413	TVFRUHBGZKTLSS-GOSISDBHSA-N	383.423	2.866	30	40	GFEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1	4812697	JCDQSIUEFOHQCL-BRWVUGGUSA-N	395.507	2.872	30	40	GFEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)C(=O)N1CC	408930520	YCMWMPZJMCIKCL-KERPIWHLSA-N	392.477	2.949	30	40	GFEB	
C=CCCC(=O)N1CC(F)(F)C[C@@]2(CCCN(Cc3cc(C)nn3C)C2=O)C1	306129832	IOJJMFIQRHCANY-IBGZPJMESA-N	394.466	2.671	30	40	GFEB	
C[C@H]1CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	57733608	JWKQYFSIOACVFT-BWVAZPDUSA-N	396.469	2.594	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5246626	KLPAJKPOSGGVFC-YUMLTWSLSA-N	398.525	2.859	30	40	GFEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(Cl)cc1C(=O)c1ccccc1	12413018	JKKVRWXLLXRKFU-JCMHNJIXSA-N	399.863	2.801	30	40	GFEB	
CC(C)NC(=O)c1cccc2c1CCCN2C[C@@H](O)COc1ccc(C#N)cc1	10134571	NAQULNKSCRLOCN-GOSISDBHSA-N	393.487	2.889	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@@H](n2ccc(B3OC(C)(C)C(C)(C)O3)n2)C1	381926391	PYEACJCJNWBZAB-CQSZACIVSA-N	377.294	2.754	30	40	GFEB	
CC(C)(C)c1cn2nc(OC[C@@H]3CCN(c4nccc(C#N)n4)C3)ccc2n1	2087029131	OVFOCBIKBXCZTN-CQSZACIVSA-N	377.452	2.594	30	40	GFEB	
CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)NCc2ccc(OC)cc2)C1=O	101662698	HHTFUNLNOUHJIH-OAQYLSRUSA-N	389.496	2.982	30	40	GFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1	102067758	ZSHOUTZNZJEENY-MNRSNJDWSA-N	375.222	2.686	30	40	GFEB	
C=CCn1ncc(CN2CCc3nc4cc(-c5ccco5)nn4c(O)c3C2)c1C	100752969	SCBCTGGKMJZMDW-UHFFFAOYSA-N	390.447	2.944	30	40	GFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1C	4340410	ZVYCCRSCGVGQOZ-CYBMUJFWSA-N	383.404	2.864	30	40	GFEB	
Cc1cc(C)nc(N/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)n1	408968508	ZWBKWORQVAVUPN-NHDPSOOVSA-N	398.492	2.594	30	40	GFEB	
C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nnc1-c1cccnc1	8471194	VYSMRLOEOPXYCV-UHFFFAOYSA-N	391.456	2.914	30	40	GFEB	
NC(=O)c1ccccc1N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N	30819393	DLKNBJONWIEIEH-UHFFFAOYSA-N	376.441	2.626	30	40	GFEB	
COc1cccc(Cn2nccc2NC(=O)COc2ccccc2C#N)c1OC	21677775	HXRVCRASDOTROR-UHFFFAOYSA-N	392.415	2.838	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	20219549	LYNZEGOVJSLVNH-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=NO	33353137	YTLLBOORAOBVSE-UHFFFAOYSA-N	375.209	2.526	30	40	GFEB	
CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2cnnc2S1	4518262	WCDBIVBGAUKVFD-UHFFFAOYSA-N	379.239	2.589	30	40	GFEB	
C[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(C#N)cc3)c2C(N)=O)C1	7409984	GKFXFIFWCBDEKC-JTQLQIEISA-N	375.475	2.644	30	40	GFEB	
C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	7668183	AHOISXLYUZEKAQ-UHFFFAOYSA-N	383.882	2.948	30	40	GFEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1	7985504	DCSNWEHJRRVBHY-BJMVGYQFSA-N	378.384	2.860	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1	32505469	RAEIRWHVWNWYOK-FFAPQFMPSA-N	380.535	2.951	30	40	GFEB	
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])/c(=N/N=C/c2ccc(O)cc2)s1	5726504	KCUUBUHOCLPXGJ-MNVAPZAZSA-N	383.389	2.685	30	40	GFEB	
COc1ccc(C)cc1N1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	11907295	ZDNWVRPQTKYTGT-LXXYJFLHSA-N	396.534	2.651	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cs1	10133994	MXXJJOHZASLXJS-NSHDSACASA-N	389.433	2.696	30	40	GFEB	
CN1CC[C@@H](COCc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306128024	GNXOZEYOQRMIKH-LJQANCHMSA-N	390.487	2.706	30	40	GFEB	
COc1cc(N)c(Cl)cc1C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1	7656838	UBMDKJVKWGDOIT-NSHDSACASA-N	379.844	2.819	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)cc2)n(C)c1=O	8652094	BSURSWDJZZYOEB-OAHLLOKOSA-N	379.464	2.569	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(NCCc2ccc(OC)cc2)c(C(=O)O)c1	217569051	QELCGRYDFXCJEO-UHFFFAOYSA-N	390.461	2.512	30	40	GFEB	
CC(C)Cn1nc(C/C(O)=N/c2nc([C@@H]3CCCO3)n[nH]2)c2ccccc2c1=O	95477248	TXBCPAOYIWUBMZ-INIZCTEOSA-N	396.451	2.853	30	40	GFEB	
COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)N(C)CC[C@]314	253505035	PCGGWLLGERNERR-BPQTVZERSA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
COC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)=O)NC3=O)c2C)cc1	5530323	HTMZIWYGQUCFPL-LICLKQGHSA-N	397.456	2.987	30	40	GFEB	
C=CCn1c(=O)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(O)c2ccccc21	100502053	AXZJVWGTQMKDNU-UHFFFAOYSA-N	381.344	2.759	30	40	GFEB	
CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C#N)cc2)ccc1O	6547741	FEJXOAICBKCSHW-UHFFFAOYSA-N	396.399	2.807	30	40	GFEB	
Cc1ccc([C@@]2(O)CS/C(=N\c3[nH]cnc3C(N)=O)N2c2ccccc2)cc1	6908821	CNYGNHRYCNCCGB-MOWYTJSFSA-N	393.472	2.903	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccccc2C#N)cc1	7699829	VJGADBGILMZYNM-UHFFFAOYSA-N	389.502	2.728	30	40	GFEB	
C=CCNc1nc([C@@]2(C)C[C@@]3(C[C@H](COCC(C)C)OC3=O)C(=O)O2)cs1	12382336	RZFJFXKWEQFWGW-UPRAQXHNSA-N	394.493	2.878	30	40	GFEB	
CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)CCC#N)CC2)cc1	60617756	GFJCBABQPZOHNO-UHFFFAOYSA-N	377.510	2.583	30	40	GFEB	
N/C(=N\O)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	101914127	PNGFFEAIRRGDEU-KODHJQJWSA-N	389.411	2.885	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=S	409016031	UDJZKGPOOXRRBY-ADVUTCEVSA-N	379.459	2.934	30	40	GFEB	
CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2C[C@@H]1COS(C)(=O)=O	526059852	XYNOPTAZSNXNTR-GFCCVEGCSA-N	380.466	2.806	30	40	GFEB	
COCCc1noc(CC2CCN(C(=O)Nc3cccc(C#N)c3C)CC2)n1	529034063	ZOAPALNTVIDQMV-UHFFFAOYSA-N	383.452	2.925	30	40	GFEB	
CSc1ncc(C#N)c(N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)n1	2298190171	GYIVEVQUBLXDKB-GFCCVEGCSA-N	381.452	2.544	30	40	GFEB	
CCc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCO)cc1	11916968	KKELCAQJCPBYTL-INIZCTEOSA-N	386.473	2.893	30	40	GFEB	
Cc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	11907265	YECLSAWWTVLWBI-AYGAQVIVSA-N	386.926	2.906	30	40	GFEB	
COC1=C[C@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@]2(C)C1=O	3874823	IOSXSVZRTUWBHC-PNYDOFOQSA-N	388.460	2.819	30	40	GFEB	in-man
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	7718491	VMKOEWYGSJHQAH-UOOAFGRTSA-N	386.498	2.910	30	40	GFEB	
Cc1c(/C=N/n2c(S)nnc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C	3043870	SGRDWWFRBGFSQA-FYJGNVAPSA-N	390.472	2.914	30	40	GFEB	
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	100921543	VMKOEWYGSJHQAH-NNGLLJABSA-N	386.498	2.910	30	40	GFEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc([N+](=O)[O-])c1O	18195937	CFGHHBQMIYUNIB-HNNXBMFYSA-N	385.380	2.559	30	40	GFEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1	409350003	SGTLZLLIYZVRNS-UHFFFAOYSA-N	375.344	2.683	30	40	GFEB	
C=CCn1c([C@H](O)CC(C)C)nnc1N1CCN(CCc2cccs2)CC1	1520415628	RCMLHFIHEDQHSA-GOSISDBHSA-N	389.569	2.970	30	40	GFEB	
C[C@H](N)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	36619641	MARWYXXKTJKKSW-YVEFUNNKSA-N	381.388	2.520	30	40	GFEB	
CC(C)N(CC1CC1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	40088389	LRUVNYQKOAZELW-UHFFFAOYSA-N	389.521	2.606	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)[C@H](C#N)C(=O)NC2CCCCC2)C1	50680022	OEOPMQOMVIQLDR-HOCLYGCPSA-N	377.485	2.791	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CCCCC1	102678067	ACDHXTPSECZNOP-ZNWLFMFGSA-N	392.546	2.864	30	40	GFEB	
CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(O)c1	4962426	XUKHMMAZCOYVDC-WOJGMQOQSA-N	393.421	2.710	30	40	GFEB	
CCCN(CC(=O)Nc1ccccc1OC)S(=O)(=O)c1ccc(C#N)cc1	7246517	GNOLLEZGNPRKFM-UHFFFAOYSA-N	387.461	2.606	30	40	GFEB	
N#Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1	8156849	ITMZDOGQNDYIFH-UHFFFAOYSA-N	397.378	2.884	30	40	GFEB	
CC[C@]1(C)NC(=O)N(CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C1=O	9549583	VRRHQCDWUHNPBK-NRFANRHFSA-N	377.400	2.851	30	40	GFEB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1cccc(F)c1)C1=C(CCCC1=O)N2	20635582	DWRZWEIKTDBMQJ-INIZCTEOSA-N	395.438	2.599	30	40	GFEB	
Cc1cc(C(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c(C)o1	53329129	TUCYFIYIJMKIAZ-HNNXBMFYSA-N	380.448	2.553	30	40	GFEB	
C/C(=C\C(=O)c1c(O)c2ccccc2n(C)c1=O)Nc1ccc(C(=O)O)c(O)c1	101153904	ZEJYCNGOXPEHNG-PKNBQFBNSA-N	394.383	2.847	30	40	GFEB	
Cc1cc(C)c(NC(=O)/C=N/OCn2nnc3ccccc3c2=O)c(Cl)c1	3309828	RFABOPTYVCBMQK-AWQFTUOYSA-N	385.811	2.660	30	40	GFEB	
O=C(O)CCCNC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	6659830	GHZWDVJPYYRSLX-YBEGLDIGSA-N	387.413	2.724	30	40	GFEB	
N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)NCC(=O)O	8382611	YJWMGYVREMYCOH-UHFFFAOYSA-N	385.323	2.525	30	40	GFEB	
CCOc1ccc(/C=N/n2c(O)nc3c([nH]c4ccccc43)c2=O)cc1OC	8738773	ZXNYMAWRMOKIIZ-SRZZPIQSSA-N	378.388	2.873	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	245253837	HBXMJXVKNYOZLZ-UZVOUIBBSA-N	380.535	2.638	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)ccc1OCC#N	4524652	UUCVKABHDLAKPA-ZASYPXQESA-N	386.448	2.849	30	40	GFEB	
CN(C)CCn1c(N)c(-c2nc3ccccc3s2)c2nc(C#N)c(C#N)nc21	943954	QWNKYVQFVWLNRG-UHFFFAOYSA-N	388.460	2.595	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cccc(OC)c2)N2NN=NC2=N1	1417458	MINCTYVMNZSGII-KRWDZBQOSA-N	391.387	2.603	30	40	GFEB	
CC(C)CN1C(=O)[C@@](NC(=O)C2CC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2211063	UEQFIKWMPCVDRE-GOSISDBHSA-N	386.414	2.955	30	40	GFEB	
COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)c1	6174136	URWGMIQXGLWAFA-KKJJZKEWSA-N	396.472	2.954	30	40	GFEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)[C@H]2CC(=O)N(Cc3ccco3)C2)n1	42370164	ORBVMXAJNDERIS-LBPRGKRZSA-N	381.392	2.710	30	40	GFEB	
CC(=O)N1CC(OCC(=O)N(Cc2ccc(Cl)cc2)c2cccc(C#N)c2)C1	591705938	WSXBEEPSNPRVQR-UHFFFAOYSA-N	397.862	2.992	30	40	GFEB	
O=C(CNC(=O)c1ccccc1)NCC#CCOc1cccc(C(F)(F)F)c1	90610447	DCQYUKWWEWSSTO-UHFFFAOYSA-N	390.361	2.634	30	40	GFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1	19138390	LJCVXXOCXMFGMI-KUHUBIRLSA-N	381.428	2.963	30	40	GFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CCCCC1	97968204	UBPZZMZOYKGYFP-CSIMIJJJSA-N	378.519	2.868	30	40	GFEB	
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]1CC3=O	104004537	FSMSDFXVPLCDLY-VUCIQSSFSA-N	388.460	2.575	30	40	GFEB	
CN(C)[C@@H](CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1	12992909	AIKRKFPWBHEMNG-FQEVSTJZSA-N	377.492	2.589	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C[C@H]2C=CC[C@H]12	38374066	WRWBGCBVPYSDAY-AQUAFKPOSA-N	378.454	2.989	30	40	GFEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	5488560	PIQTZBRVMRXRRX-ARXFZMKXSA-N	379.290	2.615	30	40	GFEB	
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409147019	MDFRISVGXRTDDM-GOSISDBHSA-N	397.427	2.562	30	40	GFEB	
CCCN1C(=O)/C(=N\OCC(=O)Nc2cc(OC)cc(OC)c2)c2ccccc21	3414188	YVYKRUHWWGVWPE-ATJXCDBQSA-N	397.431	2.820	30	40	GFEB	
C=CCNC(=O)[C@@H](C)Sc1nnc([C@@H]2COc3ccccc3O2)n1CC=C	7172170	DLUGWPRKSCPCOQ-CJNGLKHVSA-N	386.477	2.759	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2)N2NN=NC2=N1	2486330	KNZPKYLBPMTSQW-QGZVFWFLSA-N	391.387	2.603	30	40	GFEB	
C=CCNC(=O)NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12	3286992	MPQRROJDGANHRT-UHFFFAOYSA-N	393.778	2.505	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O	8645080	AQRCXONURWXYIY-FCHUYYIVSA-N	392.459	2.661	30	40	GFEB	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\CCc2cccs2)NC1=O	12995522	AZLDBLMRUJNZPJ-HNNXBMFYSA-N	389.502	2.916	30	40	GFEB	
C[C@@H](Sc1nc(N)cc(O)n1)C(=O)Nc1sc2c(c1C#N)CCCC2	13571304	AOMRQLNHADKSRH-MRVPVSSYSA-N	375.479	2.696	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(C)ccc4N3[C@@H](C(=O)C(C)(C)C)[C@@H]2C1=O	13692911	RHWMBKBNIDDQJU-WJFTUGDTSA-N	378.472	2.981	30	40	GFEB	
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc(C#N)n2)cc1	21914050	CJBQTVFUCCMWMX-IBGZPJMESA-N	386.415	2.536	30	40	GFEB	
Cc1c(/C=N/N=c2/sc3ccccc3n2C)n(C)n(-c2ccccc2)c1=O	96688218	WOBBUQKJQFWQFJ-QFPYYILASA-N	377.473	2.972	30	40	GFEB	
Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC#N)C2=O)c1	408776646	YEVWSESDAIQBQQ-SFQUDFHCSA-N	375.384	2.872	30	40	GFEB	
C=CCN(Cc1c(C(=O)O)sc2cccc(F)c12)[C@@H]1CCS(=O)(=O)C1	582068068	VLLKXZLXADWDND-LLVKDONJSA-N	383.466	2.914	30	40	GFEB	
Cc1cnc(Nc2ccc(C(=O)N3CCC=C(CCC(=O)NO)C3)cn2)s1	643550623	LFCVBEQFIAICAE-UHFFFAOYSA-N	387.465	2.648	30	40	GFEB	
N#Cc1c(N)n(-c2ccc(O)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	9144838	RLLLYDRTQAYBLQ-UHFFFAOYSA-N	391.303	2.550	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6787135	NPBNSIMGFFKPFP-HVESIFNPSA-N	399.403	2.561	30	40	GFEB	
CCOC(=O)Cc1csc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)n1	7737371	QVGJPPQZLRYYPU-LLVKDONJSA-N	381.504	2.982	30	40	GFEB	
COc1cccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	220164554	MBOGSFSKPNNCKV-AWEZNQCLSA-N	387.461	2.554	30	40	GFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1)C1CCCCC1	97968205	UBPZZMZOYKGYFP-MKRGEVTBSA-N	378.519	2.868	30	40	GFEB	
CCCCOC(=O)/C(CC(=O)C=C(C)C)=N\NS(=O)(=O)c1ccc(C)cc1	17211832	QINKFUVUPMMWJM-ZZEZOPTASA-N	394.493	2.898	30	40	GFEB	
C#CCOc1cccc(CN2CC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1	19014266	CPSGFUQKYJAUPP-LJQANCHMSA-N	386.455	2.833	30	40	GFEB	
COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1ccccc1	4422842	OJWOEGMXMPDCQU-CIAFOILYSA-N	378.388	2.752	30	40	GFEB	
CC[C@H](NC(=O)CSc1nc(=O)[nH]c(C)c1C#N)c1ccc(Cl)cc1	32905020	YUAACVZOSUZHNM-AWEZNQCLSA-N	376.869	2.963	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	102798899	ZLZLIEYNCHTHBS-GROYHEBESA-N	382.372	2.663	30	40	GFEB	
O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1	2737092	GASXDUZZCCZTEP-OQLLNIDSSA-N	384.211	2.670	30	40	GFEB	
CCOc1c(Br)cc(Br)cc1/C=N/Nc1nn[nH]n1	6758624	SZYRXPSWKHWYQV-WLRTZDKTSA-N	390.039	2.569	30	40	GFEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(C)cc3C=C[C@H]21	35379745	RHWMBKBNIDDQJU-MKXGPGLRSA-N	378.472	2.981	30	40	GFEB	
CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1	58160681	ZOTNQZNRUKWLGM-MRXNPFEDSA-N	376.460	2.910	30	40	GFEB	
O=C1C[C@H](/C(O)=N/c2nc(-c3ccccn3)n[nH]2)CN1CCc1ccccc1	48275264	VOOPBXLPWDYWAQ-HNNXBMFYSA-N	376.420	2.546	30	40	GFEB	
CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@H]1c1ccccc1	5183575	ZDKZRITWRXAOHU-IBGZPJMESA-N	377.400	2.808	30	40	GFEB	
CC1(C)Cc2nc(-c3ccccc3)nc(N/N=C(/CCC(=O)O)C(=O)O)c2CO1	5266106	AGWOIDOZGQTGLS-UCQKPKSFSA-N	398.419	2.712	30	40	GFEB	
N#Cc1ccc(OC[C@@H](O)Cn2cnc3sc4c(c3c2=O)CCCC4)cc1	14184111	GMLUZWAYMGGSCL-AWEZNQCLSA-N	381.457	2.648	30	40	GFEB	
COc1cc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC	20638005	CDMRKIFWCTVVEZ-PXAZEXFGSA-N	378.388	2.743	30	40	GFEB	
COc1cc(/C=N/n2cnnc2)cc(I)c1OC(C)C	5644279	NEKNOVISUQOONV-UBKPWBPPSA-N	386.193	2.561	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn(CCCO)c(=N)c1[C@H]2c1ccccc1	101128901	MBWCDLNTLZXHGA-KRWDZBQOSA-N	379.460	2.912	30	40	GFEB	
N/C(=N\O)c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1	101914132	PNGFFEAIRRGDEU-LSOMNZGLSA-N	389.411	2.885	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5375099	SXEDJOBHAVENOG-IAOFPLEJSA-N	386.926	2.988	30	40	GFEB	
CCOc1ccc(CN(C)C(=O)COC(=O)COc2ccc(C#N)cc2)cc1	5990726	VZWIGKQXHRLKGR-UHFFFAOYSA-N	382.416	2.538	30	40	GFEB	
COc1cc(Cn2nc(C)c(C)c(C#N)c2=O)c(OC)cc1Br	7786712	VXSBVYOWYRJHSQ-UHFFFAOYSA-N	378.226	2.560	30	40	GFEB	
Cc1nc(C)c(C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)s1	12337530	KJZSWLAQDMNUPI-UHFFFAOYSA-N	382.489	2.738	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32634787	ZSPURDCCBCHFRF-DBOZTHHTSA-N	388.461	2.756	30	40	GFEB	
C#CCNC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C	48368295	DJUYXUUHLQVKRW-UHFFFAOYSA-N	377.473	2.788	30	40	GFEB	
COc1ccc(C)cc1C/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCO2	48461747	REHJPEOUGRJPQD-UHFFFAOYSA-N	377.418	2.663	30	40	GFEB	
C[C@@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)Nc1sccc1C#N	25056769	XCJMPRFHEJCYAR-UKRRQHHQSA-N	398.488	2.968	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1ccccn1)c1ccc(F)cc1	4626070	KQJDYICZPVIYSL-SFHVURJKSA-N	392.390	2.765	30	40	GFEB	
C=CCOC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(COC)nn2c1C	39963881	IMEJFTNEFHLICX-UHFFFAOYSA-N	398.419	2.606	30	40	GFEB	
COc1ccc(CCNC(=O)CCC(=O)Nc2ccc(C#N)cc2)cc1OC	199422888	CKIQYVFYFUKMMR-UHFFFAOYSA-N	381.432	2.653	30	40	GFEB	
CCCOc1ccc(Br)cc1/C=C/C(=O)ON1C(=O)CCC1=O	97942981	NUCALSIFPSGTBB-FPYGCLRLSA-N	382.210	2.858	30	40	GFEB	
Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1	96319092	DYHORCKOXRQRCK-UHFFFAOYSA-N	383.883	2.984	30	40	GFEB	
Cn1c(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc21	7343455	URPZNLAVHITHQV-DEDYPNTBSA-N	380.408	2.764	30	40	GFEB	
O=C1C(=O)N(CCO)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Cl)cc1	100466215	GZEBEQMEYZHTDM-IBOXJLQUSA-N	375.783	2.893	30	40	GFEB	
C=CCOc1ccc(C2=NO[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1OC	101306605	RLVJYGUWIIGPPJ-PKOBYXMFSA-N	378.384	2.553	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1	694911	KOIOEOYEOXPWEI-CAOOACKPSA-N	397.250	2.799	30	40	GFEB	
COc1cccc(OC)c1C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2	4275226	QIRNWAQAMSVXTA-UHFFFAOYSA-N	385.445	2.794	30	40	GFEB	
CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)c1O	6246395	FSXPCAAXMNMTJG-UDWIEESQSA-N	392.481	2.662	30	40	GFEB	
C[C@@](C#N)(NC(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CC1	6648728	USYQWROFZCWOBI-FQEVSTJZSA-N	382.395	2.930	30	40	GFEB	
Cc1cc(N2CCN([C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)nc(C(C)C)n1	12768568	QSMJLPCXTIZYJD-QGZVFWFLSA-N	392.507	2.929	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc([N+](=O)[O-])c3)S2)cc1	13476737	ZGPMMUYFZNAFIM-XNHPLOEXSA-N	397.460	2.825	30	40	GFEB	
C=CCNC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1	19935773	BDZZZWZIDLQUFB-IBGZPJMESA-N	388.489	2.749	30	40	GFEB	
CC(=O)[C@@]1(O)CC[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@@]21C	21981446	MCRKUTJRGNWPHJ-DQVGDZKQSA-N	380.431	2.625	30	40	GFEB	
COc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(OC)c1OC(F)F	23654337	UWPSYRKAJHSUET-MBVDDHJVSA-N	382.315	2.533	30	40	GFEB	
N#Cc1ccccc1COc1ccc([C@H]2CC(=O)N=C3NC=NN32)cc1Cl	38310832	YNTXYHDNSIYDRA-MRXNPFEDSA-N	379.807	2.967	30	40	GFEB	
CCCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	51357754	CLVMNEZGYVMIJZ-UHFFFAOYSA-N	390.443	2.864	30	40	GFEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	100553733	RMAXJRQRUJTRPK-MDPPUERRSA-N	390.395	2.874	30	40	GFEB	
COc1ccccc1C/N=C\[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408537727	WUPRUTZTJLDXRB-SYZMQFJCSA-N	385.807	2.819	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	6316141	SLZQXRSSIMNIJF-UHFFFAOYSA-N	375.406	2.620	30	40	GFEB	
C=CC[n+]1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1	9300466	AWMKXSCDUKCWDO-UHFFFAOYSA-N	392.464	2.695	30	40	GFEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2c[nH]c3ccccc23)cc1	408721612	VPJPEZZEBNJWME-JJFYIABZSA-N	399.418	2.531	30	40	GFEB	
N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccco3)c2)c1	15738923	RBNGHZJMDAJGET-UHFFFAOYSA-N	381.413	2.882	30	40	GFEB	
C#CC[C@@H](NC(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1)C(N)=O	89261424	HQOJIQDEOLCEGS-CYBMUJFWSA-N	380.231	2.574	30	40	GFEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225008597	XHKFSQKCWUKTML-UHFFFAOYSA-N	393.377	2.893	30	40	GFEB	
Cc1cc(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)c(N(C)C)nn1	599805502	PICGENNTYIUDCW-UHFFFAOYSA-N	380.452	2.550	30	40	GFEB	
Cc1nc(CO[C@@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)cs1	575405103	SCIDNDRXALGVLP-GOSISDBHSA-N	383.473	2.914	30	40	GFEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(OC)c4)c(=O)n3n2)cc1	16736428	YCLXGZPNQPMGEZ-AQTBWJFISA-N	391.452	2.939	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccccc1	13161474	XILHZLOMUXNNPF-LJQANCHMSA-N	388.427	2.947	30	40	GFEB	
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(C#Cc3ccccn3)c1)CS2	32905229	JWLACGXSKXFTJF-NQIIRXRSSA-N	377.469	2.874	30	40	GFEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1ccccc1F	4749620	NXDXFUSVJHISEH-UFFVCSGVSA-N	383.383	2.646	30	40	GFEB	
N#C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1Cl	5031722	ZGGLRHXAEYHDQD-GFCCVEGCSA-N	380.791	2.935	30	40	GFEB	
C=CCn1c(SCCOc2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1	12786780	JLZDVNJCNMWIEZ-ZDUSSCGKSA-N	397.497	2.676	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(F)cc1	20219597	NFDZRXCIUUWWFN-GOSISDBHSA-N	383.423	2.751	30	40	GFEB	
Cc1ccc(S(=O)(=O)/N=C(\O)[C@@H](NC(=O)c2ccco2)C(C)C)c(C)c1	48475029	LDLPRDOOSDYODF-INIZCTEOSA-N	378.450	2.996	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@H](CN2CCN(c3ncccc3C#N)CC2)C1	67376116	BSUNRLXAJBGWDY-QGZVFWFLSA-N	385.512	2.722	30	40	GFEB	
CCOC(=O)[C@@H](C#N)C(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	100049846	XFEBWASWHYOUFZ-INIZCTEOSA-N	381.344	2.733	30	40	GFEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225033679	KLHRDZLHXMVZFG-UHFFFAOYSA-N	393.377	2.893	30	40	GFEB	
N#Cc1cccc(N2CC[C@@]3(CN(C(=O)c4csnn4)CCC3(F)F)C2)c1	1565556599	WVOMRNBHPRZUCG-KRWDZBQOSA-N	389.431	2.788	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@H]3C)nnc12	2647672	MIBOQOATIOGYRS-CQSZACIVSA-N	397.504	2.723	30	40	GFEB	
N#CCn1c(CN2CCO[C@@H](c3ccc(F)cc3)C2)nc2ccccc2c1=O	23186608	NDOCKAVKZUSVRH-LJQANCHMSA-N	378.407	2.633	30	40	GFEB	
CCN(CCC#N)c1ccc(/C=c2\s/c(=C/C(=O)C(C)(C)C)[nH]c2=O)c(C)c1	105740717	RKPYOEPRCKVWSO-ONPRKJMBSA-N	397.544	2.709	30	40	GFEB	
C#Cc1cccc(NC(=O)CNC(=O)N[C@H](C)c2cccc(NC(C)=O)c2)c1	56386613	OVWWRGYZIAWVIA-CQSZACIVSA-N	378.432	2.625	30	40	GFEB	
N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(CCc4ccccc4)C3)O2)nc1	306142939	XOTFPNRAMRBLIV-FYYLOGMGSA-N	392.503	2.858	30	40	GFEB	
CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1	97366759	JZSBHSQZYMMNMY-UHFFFAOYSA-N	397.504	2.938	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCc1ccccc1OC(C)C	408709852	YFHDSXHZQWTYID-UHFFFAOYSA-N	395.459	2.645	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408531919	HNRCSTNQKFBNFO-CQSZACIVSA-N	396.359	2.513	30	40	GFEB	
C=CCNC(SCc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O	35168740	VWWJKMGRDLYNOQ-UHFFFAOYSA-N	379.869	2.611	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	32502882	KEGZLJOHRQKORN-SYWZAZHRSA-N	384.498	2.863	30	40	GFEB	
CCc1cccc(C)c1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	16741122	INNZXLPHOUWGPS-PSEQUABUSA-N	380.535	2.815	30	40	GFEB	
CN(C)/C=C(/C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(F)cc1	33695476	NYTQLUGUBBLIPV-YFHOEESVSA-N	378.622	2.643	30	40	GFEB	
O=S(=O)(/N=C(/c1ccc(F)cc1)N1CCOCC1)c1ccc(Cl)cc1	100880174	HESAGPFWMWWCIS-JZJYNLBNSA-N	382.844	2.947	30	40	GFEB	
COc1cc(/C=N/N2CC(=O)N(c3cccc(Cl)c3)CC2=O)cc(OC)c1	1611054	HRLYEROXYXETPZ-UFFVCSGVSA-N	387.823	2.567	30	40	GFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	5409038	MFKOQFHTRXFXQD-BFUOFWGJSA-N	397.427	2.668	30	40	GFEB	
N#Cc1c(N)n(-c2cccc(O)c2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	9427743	YEXORNHCBXKSCJ-UHFFFAOYSA-N	391.303	2.550	30	40	GFEB	
COc1cccc(N2CCN(C3=NC(=O)[C@@H](C#N)C4(CCCCCC4)N3)CC2)c1	10342444	DNWJONSTHXEIPF-LJQANCHMSA-N	395.507	2.536	30	40	GFEB	
C=CCOc1ccc(/C=C2\SC(=S)N(CN3CCOCC3)C2=O)cc1	19905180	YANDMLWQWUQMGQ-VBKFSLOCSA-N	376.503	2.742	30	40	GFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@@H]1c1cccnc1	20218951	VYCWQCPMQMCNTK-XTXLJPNXSA-N	395.459	2.994	30	40	GFEB	
C#Cc1cccc(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1	22408431	KJIWAQQSMJOTMN-CMDGGOBGSA-N	387.413	2.584	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	32502876	KEGZLJOHRQKORN-DXNFXHBHSA-N	384.498	2.863	30	40	GFEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218668581	CUDZMCHMQZJDDB-JTDSTZFVSA-N	381.494	2.612	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1	220088896	MWVQWEFBBZCRNV-UHFFFAOYSA-N	396.415	2.934	30	40	GFEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(N)C#N)cc1	242701478	WFHCHTYGPGKCMG-BRWVUGGUSA-N	391.290	2.918	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccc(OC)cc1	4816357	OFEYQMBHXSACMR-UHFFFAOYSA-N	388.478	2.722	30	40	GFEB	
CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(OCC#N)cc1	23228603	TXGHDMAKPQDOSA-INIZCTEOSA-N	393.490	2.592	30	40	GFEB	
Cc1ccc(C#N)cc1NC(=O)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1	95957028	XDOKMRQFMZMATH-MSOLQXFVSA-N	383.448	2.787	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1	102689070	UUXBKRLJOISNDB-LFVOPCPISA-N	380.444	2.679	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C=CC(=O)c3cccnc32)cc1	103440500	MPHOGBIKYGTFFX-OQKWZONESA-N	384.461	2.681	30	40	GFEB	
N#Cc1ccc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3cccs3)CC2)cc1	225546069	WFAMASGEYSWDOR-UHFFFAOYSA-N	393.472	2.589	30	40	GFEB	
N#Cc1ccc(OCC(=O)N[C@H]2CCCn3nccc32)cc1Br	602214168	RCSIDKJZJZAZQB-AWEZNQCLSA-N	375.226	2.547	30	40	GFEB	
N#Cc1ccc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)cc1Cl	36384823	LGJGOWOFDJUZQP-UHFFFAOYSA-N	388.880	2.670	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1	10326881	YBGQGASJYBEJHQ-UHFFFAOYSA-N	386.814	2.638	30	40	GFEB	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3cccs3)C2=O)cc1	102116463	LUXXRJGXTYKRCB-FVOVHSBVSA-N	388.474	2.680	30	40	GFEB	
COc1c(/C=N/N)c(CCN(C)C(=S)Nc2ccccc2)cc2c1OCO2	5100978	AUTDOEJCVOWYSY-SRZZPIQSSA-N	386.477	2.588	30	40	GFEB	
CC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)NC1=O	6074039	BRMONVWKBCTNFI-MRXNPFEDSA-N	383.429	2.860	30	40	GFEB	
CC(=O)/C(=N\Nc1cccc([N+](=O)[O-])c1)Sc1nnnn1-c1ccc(C)cc1	9301463	SCSCRKRDKQUYBU-KNTRCKAVSA-N	397.420	2.986	30	40	GFEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)ccc1O	18086920	WMGXFOACUPHNKS-GOSISDBHSA-N	378.384	2.893	30	40	GFEB	
Cc1ccc([C@@H]2c3c(nc(N4CCC[C@H](C)C4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	67320927	IYUGDQRYFUOFQO-IMJJTQAJSA-N	377.448	2.538	30	40	GFEB	
O=C(O)C[C@@H]1C(=O)N2CCSC2=C1C(=O)c1ccc(Br)cc1	95920194	HGTKLXCBQJAVIK-JTQLQIEISA-N	382.235	2.523	30	40	GFEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccn2)s1	102745852	RGWWIGLMETZZKL-REQDGWNSSA-N	384.442	2.929	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1/C=N/Cc1ccco1	408529264	CNYXUXUFZDZTSS-UWPAOYMWSA-N	379.294	2.768	30	40	GFEB	
CCOC[C@@H]1CN(C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)CCO1	529051990	GIOLSZSHNIHOFF-HNNXBMFYSA-N	389.843	2.667	30	40	GFEB	
C#CCOc1ccccc1CN1CCC[C@H](c2ncccc2S(C)(=O)=O)C1	19573560	HUPGAJXSSLEONH-SFHVURJKSA-N	384.501	2.877	30	40	GFEB	
N#Cc1cccnc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(F)ccc23)CC1	32091804	KJCJWAGSFXAYHG-SFHVURJKSA-N	379.395	2.522	30	40	GFEB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCN(c2ccccc2)CC1	59826856	BMQHETMPEMRNER-UHFFFAOYSA-N	386.459	2.505	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1	102804855	HEENTYYAPOJGQW-WOOAAIBNSA-N	396.443	2.857	30	40	GFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)ccc1O)[C@H]1C=C[C@H]2C12CC2	408722371	HTVRLEKXQHTRMW-XCTYFKPJSA-N	387.233	2.686	30	40	GFEB	
COC(=O)COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1OC	409054790	NWTLYNRIPMIOMP-RGVLZGJSSA-N	398.444	2.676	30	40	GFEB	
N#Cc1ccc(C(=O)N2CCN([C@@H]3CCN(Cc4ccccc4)C3)CC2)s1	586827539	DCVSZWYVGNPLOF-GOSISDBHSA-N	380.517	2.652	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OCC#N	4524656	UUCVKABHDLAKPA-JXBUJUQQSA-N	386.448	2.849	30	40	GFEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)NC2=O)cc1OC	5743649	DJFSUIWUVDSMMI-XFFZJAGNSA-N	384.276	2.959	30	40	GFEB	
Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccccc1I	6571407	OOKPAQUBULQZIU-CAOOACKPSA-N	398.273	2.866	30	40	GFEB	
Cc1ccc(Cn2nc(C)c(/C=N/NC(=S)NC[C@@H]3CCCO3)c2C)cc1	6685383	LNTNPCFHYXJIEF-YPKZHZFPSA-N	385.537	2.834	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	18195845	SIBITSPELDUQOB-CQSZACIVSA-N	398.375	2.953	30	40	GFEB	
COc1ccc(C(=O)N2CCN(c3cc(C#N)cc([N+](=O)[O-])c3C)CC2)cc1	42109946	VKGJIESYLUFAQZ-UHFFFAOYSA-N	380.404	2.746	30	40	GFEB	
Cc1cc(N/N=C\c2ccc(O)cc2)nc(NS(=O)(=O)c2ccccc2)n1	100147178	GHIMYBVOYLWWGQ-UNOMPAQXSA-N	383.433	2.737	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1ccncc1	102742765	NSUBOTXXJVULLT-WOOAAIBNSA-N	390.443	2.546	30	40	GFEB	
C#CCOc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404569	DSZCLZWBSWZWQO-MWDDYTRKSA-N	399.244	2.602	30	40	GFEB	
CCN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OCc1ccccc1	601014305	JHIPXVNRFMAQJI-UHFFFAOYSA-N	399.300	2.841	30	40	GFEB	
Cc1c([C@@H]2C(C(=O)c3ccco3)=C(C(F)(F)F)Nc3ncnn32)cnn1C	2731413	SNEJQZZGZZKGPE-GFCCVEGCSA-N	378.314	2.627	30	40	GFEB	
COc1ccc(NC(=O)[C@@H](C)O/N=C/C(=O)Nc2ccc(C)cc2)cc1OC	15369756	NAROKAWISCDYRR-STCDJXRXSA-N	385.420	2.980	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OC)cc2)cc1	15920057	DRARLJJRKNCLPD-LJQANCHMSA-N	397.427	2.665	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3ccc(C)c(C)c3)C(O)=N2)cc1	22607471	RWSMGUMBKXJKID-KRWDZBQOSA-N	392.463	2.871	30	40	GFEB	
Cc1ccc(/N=C(/N)NC2=N[C@H](CC(=O)Nc3cc(C)cc(C)c3)C(O)=N2)cc1	22607481	SVASFJOWKAUBJW-QGZVFWFLSA-N	392.463	2.871	30	40	GFEB	
Cc1ccc(-c2nnco2)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	32933490	VYBYOVPZGVUMOF-UHFFFAOYSA-N	377.404	2.793	30	40	GFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21	101317061	WENNASPSOBCTJD-ZUIHOSHSSA-N	392.546	2.823	30	40	GFEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)s1	223166171	BVGVLGGUOCPMDW-UHFFFAOYSA-N	396.519	2.526	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2)n(C)c1=O	4249459	FBICJDQPYLNEHP-LBPRGKRZSA-N	385.855	2.524	30	40	GFEB	
CCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	5206202	RJKGYQQLAYFKFC-IEAPLQLESA-N	395.550	2.544	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1C	17057364	ACHAWQBFPICZPO-IBGZPJMESA-N	395.459	2.539	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3ccccc3C)C(O)=N2)cc1	20101153	DHJCORUUWDBJMI-INIZCTEOSA-N	378.436	2.563	30	40	GFEB	
CN(Cc1ccc2c(c1)OCO2)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	24148648	YSFSWNWECATVIC-UHFFFAOYSA-N	378.432	2.557	30	40	GFEB	
C[C@@H](Sc1nnnn1Cc1cccs1)C(=O)NC1(C#N)CCCCC1	29744388	SAPYGMOCCUEHTL-GFCCVEGCSA-N	376.511	2.606	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101309978	SWZAKTYHERPVHS-RHDHSSKXSA-N	380.535	2.951	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1ccco1	102750697	YXOAWKHUHBATCV-WOOAAIBNSA-N	393.443	2.755	30	40	GFEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc21	12169321	RCEXZNOOVPVPDO-UHFFFAOYSA-N	398.415	2.876	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)c(OC)c1	9271038	WVBQBLWUHWEOAY-MRXNPFEDSA-N	389.429	2.687	30	40	GFEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(C(C)C)c3nc12	2382845	RDRVWTDQORPBLN-LGUFXXKBSA-N	398.426	2.546	30	40	GFEB	
COc1ccc(NC(=O)CCc2c(C)nn(CCC#N)c2C)cc1NC(C)=O	13018638	TWXBKDIAAAAVOI-UHFFFAOYSA-N	383.452	2.952	30	40	GFEB	
O=c1[nH]c2ccccc2c(=O)n1/N=C/c1c(O)ccc2oc3c(c12)CCCC3	13551309	ARJZBUAUVZFYQP-SSDVNMTOSA-N	375.384	2.903	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3cccc(C(=O)O)c3C)C(=O)NC2=S)cc1	408752606	FGCPTMUESIRILE-IZBZYRJBSA-N	395.440	2.768	30	40	GFEB	
C=C(C)COC(=O)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C	40161662	GXLANQFOUIRUON-CQSZACIVSA-N	390.299	2.871	30	40	GFEB	
CCCc1cc(=O)n2[nH]c(=NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1	473249053	SFUVDTPAOHEGCQ-UHFFFAOYSA-N	377.782	2.812	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccncc1	102502884	HUNNGUWFTCZGSZ-LFVOPCPISA-N	397.450	2.984	30	40	GFEB	
C=CCOC(=O)COc1cc2oc(=O)c(CC(=O)OC)c(C)c2cc1Cl	2448043	JTHPVYLEKVIOIY-UHFFFAOYSA-N	380.780	2.578	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	5375015	LBCVGWANJQIAMH-XACUDEJRSA-N	396.534	2.733	30	40	GFEB	
Cc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C	20356334	OAGNFKCWXVXZJD-NDENLUEZSA-N	381.461	2.511	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C	36638723	OVOGMWCJRPZQPC-KYBCUDFBSA-N	380.535	2.951	30	40	GFEB	
CC(C)Cc1n[nH]c(/N=C(\O)CCN2C(=O)C[C@@](C)(c3ccccc3)C2=O)n1	72404182	LBZVXANMQYECEG-FQEVSTJZSA-N	383.452	2.698	30	40	GFEB	
C[C@@H]1CN(C)C[C@H](C(=O)N[C@H](C#N)c2ccc(OCc3ccccc3)cc2)O1	527557048	TUQGWNATEBBSJA-MAODMQOUSA-N	379.460	2.666	30	40	GFEB	
CCN1CCO[C@@H](CNC(=O)NCc2ccc(C#N)c(F)c2)[C@@H]1c1ccccc1	595648763	UIOLMDWICYZOAW-SFTDATJTSA-N	396.466	2.959	30	40	GFEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	959824	VDJWXMHOALKWJW-ZDUSSCGKSA-N	384.417	2.965	30	40	GFEB	
Cc1cc(C)n(Cc2cccc(/C(N)=N\OCC(=O)N(C(C)C)C(C)C)c2)n1	58028880	LLHGVDBKWMLLIZ-UHFFFAOYSA-N	385.512	2.831	30	40	GFEB	
Cc1ccc(C)c(NC(=O)C[C@H]2C(=O)N3CCNC3=C2C(=O)c2ccccc2)c1	102916781	VTRQGANGAJCLSV-QGZVFWFLSA-N	389.455	2.788	30	40	GFEB	
C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	12814750	CLLLSQKRVOIDDM-HZPDHXFCSA-N	380.510	2.523	30	40	GFEB	
COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1cccs1	9097138	VTJJEKXZOSXPCA-VXLYETTFSA-N	384.417	2.814	30	40	GFEB	
COC(=O)c1ccc(N2CSc3nc(-c4ccco4)c(C#N)c(=O)n3C2)cc1	13683421	IQRGAYJJQCEBGK-UHFFFAOYSA-N	394.412	2.689	30	40	GFEB	
C[C@@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	69282196	FKEGQAPNTXYUFF-PWSUYJOCSA-N	392.271	2.678	30	40	GFEB	
CCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(C#N)c(Cl)c1	84761231	BTPGFWNZDCMMRD-UHFFFAOYSA-N	399.900	2.842	30	40	GFEB	
C#C[C@](C)(CC)NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	4601894	ZURMFGOUVKHGMB-OAQYLSRUSA-N	376.368	2.902	30	40	GFEB	
N#C/N=C(/Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	13573270	ZVTJPQNKBWYGHL-HNNXBMFYSA-N	394.412	2.699	30	40	GFEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	17146759	FQJLFIRNGAZTKN-QGZVFWFLSA-N	396.355	2.648	30	40	GFEB	
COc1ccc(N2CCN(C3=NC(=O)[C@H](C#N)C4(CCCCCC4)N3)CC2)cc1	10342439	LQNKOXUQAPPSST-IBGZPJMESA-N	395.507	2.536	30	40	GFEB	
N#Cc1ccc(OC[C@@H](O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1	14076240	FLPOJANRVAFPQS-HNNXBMFYSA-N	389.337	2.670	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	32635408	SLHIDPOPKXAMHE-YKHTYXQRSA-N	384.498	2.926	30	40	GFEB	
COC(=O)c1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)cc(C)c3C2=O)cc1	6760603	HLFDXZWHWBXTTQ-SXGWCWSVSA-N	388.397	2.736	30	40	GFEB	
C=CCNC(SCc1ccccc1Cl)=C1C(=O)N(C)C(=O)N(C)C1=O	20546757	RVDVMOSHWPJPPD-UHFFFAOYSA-N	379.869	2.611	30	40	GFEB	
CC(C)(C)OC(=O)N1CCN(CC(=O)N[C@@H](c2ccccc2)C2CC2)[C@H](C#N)C1	79019928	JHRFDBGTFASKQE-QUCCMNQESA-N	398.507	2.699	30	40	GFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(F)cc1F	34863285	NVSREVOXCOZEKI-UHFFFAOYSA-N	379.388	2.688	30	40	GFEB	
N#C[C@H](c1nc2ccccc2nc1N1CCOCC1)S(=O)(=O)c1ccccc1	2265938	ZSMDFXKJRWWJLO-GOSISDBHSA-N	394.456	2.505	30	40	GFEB	
C=CCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1nc2c(s1)CCCC2	36832358	YUXMNBVLHJUSRR-UGSOOPFHSA-N	377.535	2.995	30	40	GFEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1	12936792	JVAKXVSQMRSYON-CQSZACIVSA-N	376.888	2.941	30	40	GFEB	
O=C1/C(=C\c2ccccn2)N(Cc2ccncc2)S(=O)(=O)c2ccccc21	13720496	RFLMENDRJFGIGW-QGOAFFKASA-N	377.425	2.905	30	40	GFEB	
COc1ccc(Cl)cc1-n1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21	6809423	UYTRDWMHXHSSBF-UHFFFAOYSA-N	378.775	2.532	30	40	GFEB	
C#CCCC1(CCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)N=N1	1615613232	RYBVVEXCXOWSSN-OAHLLOKOSA-N	395.463	2.564	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccco2)s1	1775968993	RCQKKVCTQHFFOL-AWEZNQCLSA-N	381.413	2.668	30	40	GFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(Cl)cc2)N2CCCN32)cc1	100166612	AIEHYSGHJADWJU-QYZOEREBSA-N	392.846	2.747	30	40	GFEB	
COc1ccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1	1191237	TUXQJGHLHDZSOD-TUDXGXLOSA-N	399.428	2.714	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)C)nc2ccc(Cl)cc2c1=O	3369817	IOGFMVRMWBYWLB-UHFFFAOYSA-N	394.884	2.562	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1ccco1	9243236	IGKSIUXOBMUPGV-MRXNPFEDSA-N	391.807	2.520	30	40	GFEB	
COc1ccc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)cc1Br	5625914	VWVXHNHJWTUXJE-FRKPEAEDSA-N	393.270	2.919	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	408797254	CAXGVISKKHIGCU-FOWTUZBSSA-N	378.384	2.926	30	40	GFEB	
Cn1c(Oc2ccccc2/N=C\c2cc(Cl)ccc2O)cc(=O)n(C)c1=O	17299616	DWLFXRAPXKEDFS-NHDPSOOVSA-N	385.807	2.986	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCC#N	4524654	UUCVKABHDLAKPA-KUSDTNGLSA-N	386.448	2.849	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(OC)cc2OC)cc1	5163879	APIITCUEBWHVCT-CPNJWEJPSA-N	378.450	2.805	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccco1	13683739	SWOOJJYFRICRKA-LJQANCHMSA-N	393.443	2.911	30	40	GFEB	
COc1cc(N/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)cc(OC)c1	101192975	ZTKIJLWVWVUGFJ-LDADJPATSA-N	386.411	2.614	30	40	GFEB	
CC(C)C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	102130078	XQXPVCZBXFMWQW-CEXWTWQISA-N	380.444	2.967	30	40	GFEB	
CC(=O)Oc1ccc(/C=N\N(C)CN(C)/N=C/c2ccc(OC(C)=O)cc2)cc1	8616283	UWVDIFCDHDCANR-BQGZOASHSA-N	396.447	2.726	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)nc1	12534290	WVNDOVFGSINQBE-UHFFFAOYSA-N	391.475	2.645	30	40	GFEB	
CCOc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)cc1	60346456	WGZIBTUGJRGXLM-NRFANRHFSA-N	377.400	2.607	30	40	GFEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OC	4694929	NLBQNCTWBFHCOP-JASJWYONSA-N	389.429	2.695	30	40	GFEB	
C=CCNC(=O)CN(c1nc2ccccc2s1)S(=O)(=O)c1ccccc1	6904849	STVXVLIQCMJQFP-UHFFFAOYSA-N	387.486	2.794	30	40	GFEB	
COc1ccc(CN2CCO[C@H]2c2cn(Cc3cccc(C#N)c3)nn2)cc1	216778565	JZPQCNRDGOSSHJ-NRFANRHFSA-N	375.432	2.738	30	40	GFEB	
COc1ccccc1OCC#CCNS(=O)(=O)c1cccc2cccnc12	90610433	FRKUEBJGOFFZQQ-UHFFFAOYSA-N	382.441	2.604	30	40	GFEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	100901373	VMKOEWYGSJHQAH-CMQBPOAVSA-N	386.498	2.910	30	40	GFEB	
CC[C@@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2393951	FVDICPYKECYOPI-IAGOWNOFSA-N	395.507	2.968	30	40	GFEB	
NS(=O)(=O)c1ccc(N/N=C/c2cccc(Cl)c2Cl)c([N+](=O)[O-])c1	4934680	UYAILWZABQKAAY-REZTVBANSA-N	389.220	2.995	30	40	GFEB	
CCc1cccc(C)c1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	16741121	INNZXLPHOUWGPS-FXDIGPMBSA-N	380.535	2.815	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1	19138195	SLKRNTRKAPWJQG-AUUYWEPGSA-N	381.428	2.963	30	40	GFEB	
C[C@@H](N)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	36619642	MARWYXXKTJKKSW-SJKOYZFVSA-N	381.388	2.520	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1	84638149	JTMRKVPTXBJQII-UHFFFAOYSA-N	385.367	2.817	30	40	GFEB	
C=CCNC(=O)[C@H](C)OC(=O)[C@H](C)CC(=O)c1cccc(Br)c1	95962731	SFAKQVVFUDWLCA-NEPJUHHUSA-N	382.254	2.892	30	40	GFEB	
C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccccc2)S3(=O)=O)cc1	225937974	QWNMGHBVRFFYRJ-QRWLVFNGSA-N	384.457	2.799	30	40	GFEB	
CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	575423940	HDOOHDGUQJAMHY-JTQLQIEISA-N	399.321	2.567	30	40	GFEB	
N#Cc1cccc(-c2nnc(N3CCCC3)n2CCC(=O)N2CCCCC2)c1	1698485092	STHZATSHRVVJSM-UHFFFAOYSA-N	378.480	2.820	30	40	GFEB	
O=C(C1=C(O)C(=O)N(c2ccc(CCO)cc2)[C@@H]1c1cccnc1)c1ccco1	626103	SITMTHSADCYQIW-LJQANCHMSA-N	390.395	2.992	30	40	GFEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1	12753050	HZTPYKSFGNKQML-UHFFFAOYSA-N	387.505	2.577	30	40	GFEB	
Cc1cc(C)cc(C(=O)N2CCN(CC(=O)Nc3sccc3C#N)CC2)c1	27447517	ZWAGZAIQPAMAIT-UHFFFAOYSA-N	382.489	2.633	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303535	JHZNOVWNYULFDN-GGNAOWBESA-N	386.926	2.906	30	40	GFEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCC(=O)O	20196481	DSTBUSJBCROFGU-WSDLNYQXSA-N	388.420	2.690	30	40	GFEB	
Cc1cccc(NC(=O)CN2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)c1C	12925982	FOYBQUYNQXLQOG-UHFFFAOYSA-N	391.475	2.963	30	40	GFEB	
CCN(Cc1ccc2c(c1)OCO2)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	39978553	ICHFPCMOFXIPGZ-UHFFFAOYSA-N	381.432	2.573	30	40	GFEB	
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@H]1[C@@H](O)C(=O)O	77292676	ZYKVIEIIBMZQOC-NPMMDHGJSA-N	392.467	2.665	30	40	GFEB	in-vitro
N#Cc1ccccc1-c1ccc(CN2CCN(CC(=O)N3CCCC3)CC2)cc1	22932826	YMNNNMPUJQHOCH-UHFFFAOYSA-N	388.515	2.965	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1	103867260	VLNLDEAGBFXZKQ-LFVOPCPISA-N	397.427	2.508	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309320	XOXBZWMTJLNAKO-YKHTYXQRSA-N	380.535	2.951	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312871	ABPAQUABUKNVKF-DXNFXHBHSA-N	380.535	2.951	30	40	GFEB	
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1	15981269	HIUVQLZUVGDGJU-UONOGXRCSA-N	389.521	2.958	30	40	GFEB	
Cc1ccc(C#N)cc1NC(=O)[C@@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1	95957027	XDOKMRQFMZMATH-ROUUACIJSA-N	383.448	2.787	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505552	OGOVCXWVNUEMFW-IIZPDRCKSA-N	388.461	2.612	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O	12374116	PRELWOOUDMOPMP-UHFFFAOYSA-N	383.839	2.677	30	40	GFEB	
N/C(=N\O)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)cc1	4544089	PNGFFEAIRRGDEU-FTUNRGFVSA-N	389.411	2.885	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)c1ccc(F)cc1)C(=O)O2	100113647	QKICUSRAMZICAI-GDNBJRDFSA-N	375.377	2.717	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccnc1	5445153	BFXKCBCZXXGXTQ-SELCWUDQSA-N	383.423	2.594	30	40	GFEB	
Cc1nc2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C#N)cc3)c(C)c2c(=O)[nH]1	8735069	RGZNDVFBLZHYAL-JTQLQIEISA-N	396.428	2.657	30	40	GFEB	
CC(C)OP(=O)(OC(C)C)/C(=N\OC(=O)NC1CCCCC1)C(N)=O	13756955	RREYMXRREVYIDI-JXAWBTAJSA-N	377.378	2.887	30	40	GFEB	
Cc1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N	20813790	HNCCDKQQGNTEHH-UHFFFAOYSA-N	376.397	2.797	30	40	GFEB	
C=C(C)CN1CCN(Cc2cn(CC(=O)N3CCCC3)c3ccccc23)CC1	22574168	QNVULRUZGVMQAE-UHFFFAOYSA-N	380.536	2.957	30	40	GFEB	
Cn1c(SCc2cc(O)nc3c(C#N)cnn23)nnc1-c1ccc(F)cc1	36612112	BUTHYDGNRNTUPM-UHFFFAOYSA-N	381.396	2.533	30	40	GFEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccccc2C(F)(F)F)C1=O	100006107	OQDNRFJKNRYFIN-OEAKJJBVSA-N	391.378	2.963	30	40	GFEB	
COC(=O)c1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408756922	VHEMYOFHWADDPC-SJJOQSKNSA-N	395.440	2.548	30	40	GFEB	
CC[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409403518	AAFJLCWZHIYNKH-RUUSSUOPSA-N	383.404	2.913	30	40	GFEB	
CC(C)c1nc(OCC(=O)NC[C@@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2	12324625	HQSUUNRNRSXODL-AWEZNQCLSA-N	387.480	2.602	30	40	GFEB	
CCOC(=O)Cc1csc(NC(=O)CCc2c(C)nn(CCC#N)c2C)n1	24050804	NDDQYEQWSBRHGR-UHFFFAOYSA-N	389.481	2.547	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O	10104145	KZFPWOUAMXCDIT-INIZCTEOSA-N	391.475	2.952	30	40	GFEB	
CC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(/N=C(\O)C(C)C)cc23)CC1	36357787	LYOLNKNRTODCLC-SFHVURJKSA-N	386.452	2.702	30	40	GFEB	
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224759752	PQAJWATVKLWZMN-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F	95602954	DVMUZHLUMHPCGZ-QGZVFWFLSA-N	389.337	2.540	30	40	GFEB	in-vitro
CCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c1C	4340407	ZVYCCRSCGVGQOZ-ZDUSSCGKSA-N	383.404	2.864	30	40	GFEB	
C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C#N)cc1	4546473	LFXWCBUSXCOKJY-SJKOYZFVSA-N	395.440	2.932	30	40	GFEB	
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1	57452425	WUTXXDSVZMWXLM-UHFFFAOYSA-N	376.460	2.572	30	40	GFEB	
N#Cc1ccc(/C=C/C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1	27611884	PIAPGTGTJVBSNK-BJMVGYQFSA-N	378.451	2.649	30	40	GFEB	
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	2285353	SYKYHMVZDRINRP-BZUAXINKSA-N	381.480	2.767	30	40	GFEB	
CC(=O)N1CCC(=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1	4913529	NAMIVFUWPRTNSW-UHFFFAOYSA-N	389.290	2.932	30	40	GFEB	
C[C@H](NC(=O)CCC(=O)OCC(=O)Nc1ccc(CC#N)cc1)c1ccccc1	89905580	ZLIKYLFDFAQDQJ-INIZCTEOSA-N	393.443	2.892	30	40	GFEB	
CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409147078	VASNJCYRXVTUST-QGZVFWFLSA-N	387.432	2.948	30	40	GFEB	
COCCN(CCOC)[C@@H]1C2=C(CCCC2)OS(=O)(=O)[C@@H]1c1ccccc1	31772339	IXQKYTNSIZXGKS-WOJBJXKFSA-N	395.521	2.879	30	40	GFEB	
N#Cc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1	13119390	OBOFFTQBSKCCHO-UHFFFAOYSA-N	382.426	2.769	30	40	GFEB	
COc1ccccc1NC(=O)/C(=C/N=C(/N)Nc1nc2ccccc2o1)C(C)=O	13777159	ZLHTYRLNBAEKHE-ACCUITESSA-N	393.403	2.675	30	40	GFEB	
C=CCNC(=S)Nc1cccc(NC(=O)C[C@H](NCCCCC)C(=O)O)c1	4372267	XBDGDTBBVPQEGL-INIZCTEOSA-N	392.525	2.721	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)cc1	20028918	GFXKVGAAFGMNAC-LSKLOWJMSA-N	399.443	2.568	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	102734032	UZWYTCVKJOGHBI-WOOAAIBNSA-N	398.459	2.970	30	40	GFEB	
N#Cc1ccccc1OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br	6881584	IJZGUBRNTLVVAC-UHFFFAOYSA-N	387.193	2.508	30	40	GFEB	
CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3cccc(C#N)c3)c2O1	8194000	DJKYPULSEOOYLY-UHFFFAOYSA-N	380.400	2.832	30	40	GFEB	
N#Cc1ccccc1NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1	12847289	HJSIQLBFEIMZOP-UHFFFAOYSA-N	376.460	2.525	30	40	GFEB	
N#CC(C#N)=c1s/c(=C/c2ccco2)c(=O)n1-c1cccc(C(F)(F)F)c1	12972769	IUMLUJUIXQLLJM-OVCLIPMQSA-N	387.342	2.537	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	5442464	MDYSKIPZNCBXTH-OFXSGMSSSA-N	386.926	2.593	30	40	GFEB	
N#Cc1ccc(F)c(CS(=O)(=O)NC[C@H](c2ccco2)N2CCCC2)c1	89794437	FALXLIRUDYLEGE-QGZVFWFLSA-N	377.441	2.547	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)N(CCOC)C(C)=C2C(=O)OC)cc1OC	408975262	LMNZEHYXFGRROP-VBKFSLOCSA-N	387.432	2.579	30	40	GFEB	
Cc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40396974	YIZOMKWKZUOLQW-HNNXBMFYSA-N	398.419	2.714	30	40	GFEB	
C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1C	225940134	KKMGZTPACJACSM-UHFFFAOYSA-N	386.517	2.839	30	40	GFEB	
O=[N+]([O-])c1ccc(/C=N/N=C2\C3CN4CCN(C3)CC2(c2ccccc2)C4)cc1	95483285	OEXJBAQWVNOELX-BZCDASSZSA-N	389.459	2.569	30	40	GFEB	
Cc1nccn1-c1cccc(N2CCN(c3ncc(C#N)cc3Cl)CC2)n1	2298074382	YQOQNOMWFUAOQG-UHFFFAOYSA-N	379.855	2.822	30	40	GFEB	
N#Cc1ccc(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	96104430	PFEDJAIJGONAQZ-UHFFFAOYSA-N	388.876	2.829	30	40	GFEB	
CCOc1ccc(CC(=O)C2=C(N[C@@H](C)C(=O)O)CCCC2=O)cc1OCC	1421804	IYCHNUIBGBRZKZ-ZDUSSCGKSA-N	389.448	2.665	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1	12979233	DWLXHQPSZONTAJ-UHFFFAOYSA-N	398.513	2.674	30	40	GFEB	
COc1cc(NC(=O)[C@@H](C#N)Cc2c[nH]c3ncccc23)cc(OC)c1OC	49545775	JSDKTWIRDJRIGR-GFCCVEGCSA-N	380.404	2.910	30	40	GFEB	
CCCCCCn1c(N/N=C(\C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C	4729502	WXLMBLVEKMSPRP-YDZHTSKRSA-N	398.467	2.545	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccc(O)c(I)c2)nc1	408748658	BPFBCEFQLOPZOR-UUASQNMZSA-N	384.133	2.746	30	40	GFEB	
C=CCN(CC=C)C(=O)Cn1c(CNC(=O)c2ccco2)nc2ccccc21	31903400	HSWCLZLAXAHMIC-UHFFFAOYSA-N	378.432	2.760	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669349	BQXMCPXMFHMVIY-CKEIUWERSA-N	387.885	2.703	30	40	GFEB	
O=C(NCC#CCN1CCc2ccccc2C1)c1cc(-c2cccs2)n[nH]1	77197636	DBCXJLHUTNMUSN-UHFFFAOYSA-N	376.485	2.930	30	40	GFEB	
C[C@H](O)CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1	17084596	HXCCXXOHKBKLCD-AFVIQOQTSA-N	397.500	2.705	30	40	GFEB	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)c1	19904153	ISWHGBDBPSTDJB-SFHVURJKSA-N	381.384	2.748	30	40	GFEB	
COc1ccc(-n2ccnc2SCc2cc(O)n3ncc(C#N)c3n2)cc1	40114289	HBNUIOYWMPIRET-UHFFFAOYSA-N	378.417	2.793	30	40	GFEB	
CC(=O)Nc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1	2629907	XFIXWJFIDUCLFD-LICLKQGHSA-N	396.266	2.720	30	40	GFEB	
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)C2CC2)n1	3767908	CYMNIPQHXZVFFZ-UHFFFAOYSA-N	376.464	2.921	30	40	GFEB	
N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OCc4ccccc4)CO[C@H]23)c1	3842067	MYDACDKBBUXSQH-MTQWCTHYSA-N	395.484	2.596	30	40	GFEB	biogenic,in-vitro
Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)nc1	9367717	HPCIECPVNIVWOE-UHFFFAOYSA-N	393.472	2.553	30	40	GFEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2cccc([N+](=O)[O-])c2C)n1	10338895	SKMBNADJRBBNSB-UHFFFAOYSA-N	377.364	2.620	30	40	GFEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1	14185504	ORTIXDANTOIZKI-XSBJJCPUSA-N	375.428	2.838	30	40	GFEB	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1	20503927	CSYAJIPJLFSCNO-JENIJYKNSA-N	393.453	2.711	30	40	GFEB	biogenic,in-vitro
C[C@@H]1CCC[C@@H](CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)[C@@H]1C	22607989	ZPGJLPMCWHFEBI-KFWWJZLASA-N	398.960	2.867	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)CCN1C(=O)NC2(CCCCC2)C1=O	23739115	VAIWLHOUPWVZBG-UHFFFAOYSA-N	375.494	2.908	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)c1	102696571	VZLMQYMEKFGDLU-SELCWUDQSA-N	384.432	2.580	30	40	GFEB	
CC(C)Cn1c(=O)[nH]c(=O)c2c(SCC#N)nc(C[C@@H]3C[C@H]4CC[C@H]3C4)nc21	107045745	JKBSMXDJLGZSJH-IHRRRGAJSA-N	399.520	2.730	30	40	GFEB	
Oc1c(Cl)cc(Cl)cc1C=NNc1ncc(F)c(N2CCOCC2)n1	254394183	GMLGUPDHGWEOAU-UHFFFAOYSA-N	386.214	2.911	30	40	GFEB	
N#Cc1cccc(N2C[C@@]3(CCN(C(=O)c4cccc(Cl)n4)C3)CC2=O)c1	1565552643	RAQVYKSDNLTTPN-FQEVSTJZSA-N	380.835	2.876	30	40	GFEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-]	847031	VGDWKYIHTBOPOS-GNISGLHKSA-N	394.383	2.565	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3	3373570	YTTFZJGYMPBMFV-SFHVURJKSA-N	390.534	2.630	30	40	GFEB	
C=CCc1ccc(OC[C@@H](O)Cn2c(C)nc3ccccc3c2=O)c(OC)c1	31560826	YNXXTUUIHVZGAH-KRWDZBQOSA-N	380.444	2.882	30	40	GFEB	
Cc1ccc(N2C[C@@H](C(=O)OCCOc3ccc(C#N)cc3)CC2=O)cc1F	32903182	HAOJQRHVOPNEEY-INIZCTEOSA-N	382.391	2.981	30	40	GFEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C#N)C3CC3)cc2)C1	72310811	PVLVZXZMTZJINX-IYOUNJFTSA-N	376.478	2.812	30	40	GFEB	
CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1OCCc1ccncc1	202747673	TZTURJYNYKWWFX-UHFFFAOYSA-N	398.268	2.574	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1	408538060	YTJUCIKYAPJLON-AWEZNQCLSA-N	397.362	2.604	30	40	GFEB	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(OCC(=O)N2CCOCC2)cc1	7700853	YTAPXYZCVUVCHC-RUDMXATFSA-N	396.399	2.729	30	40	GFEB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ccccc3C#N)CC2)cc1	12998203	FGTLQWRQPQEVAH-UHFFFAOYSA-N	390.487	2.582	30	40	GFEB	
O=C1C2=C(Nc3[nH]nc(O)c3[C@@H]2c2cc([N+](=O)[O-])ccc2O)c2ccccc21	18196154	ITXAVFRSYYOQLQ-CYBMUJFWSA-N	376.328	2.894	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=S	409250316	XACZFANYEJDABE-PEHNMLCRSA-N	379.459	2.934	30	40	GFEB	
N#C[C@H](NC(=O)c1cccnc1N1CCOCC1)c1cccc(C(F)(F)F)c1	505960482	PBNKUOUEYNFHRQ-INIZCTEOSA-N	390.365	2.932	30	40	GFEB	
CSc1ccc(/C=N/N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc1	408973403	MNJMTTUREYCJQA-KEBDBYFISA-N	395.423	2.907	30	40	GFEB	
CCOc1ccc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1OCC	225481062	ZTITVHSUMWDNJS-INIZCTEOSA-N	396.447	2.829	30	40	GFEB	
C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224747595	TWRJMXHQXATAGU-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cccc([N+](=O)[O-])c2)n1	5319433	ZSZFHFSTMCSHDB-FYJGNVAPSA-N	392.423	2.904	30	40	GFEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\Cc3ccccc3OC)NC2=O)cc1	4144593	HZFILLMEURYCSF-QGZVFWFLSA-N	399.472	2.820	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1	706100	GJZDHTUBAAJVAB-ZDUSSCGKSA-N	378.222	2.913	30	40	GFEB	
C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1C1CC1	40159102	LTHZFMAAEVDFOA-UHFFFAOYSA-N	397.460	2.657	30	40	GFEB	
CN(C)/C=C/C(=O)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	20385447	TUBQJLXMNPTEPZ-HMDXOVGESA-N	376.766	2.955	30	40	GFEB	
C=CCc1c(C)nc(SCC(=O)Nc2ccc(C(=O)OCC)cc2)[nH]c1=O	2368187	WIXFYIIXETZVEA-UHFFFAOYSA-N	387.461	2.714	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)cn23)n(C)c1=O	4386361	MSJHZNJHMNFXKD-UHFFFAOYSA-N	377.448	2.640	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cc(=O)n2ccsc2n1	7672227	LJKJSBPKSKLOAP-UHFFFAOYSA-N	380.385	2.677	30	40	GFEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C)o1	105760036	IHAHDAGKZPZADR-SZKMXGIOSA-N	382.445	2.891	30	40	GFEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(C)nc4c32)cc1OC	5347993	GPRBDQUDQQDZNT-KRWDZBQOSA-N	392.415	2.981	30	40	GFEB	
COc1ccc(C(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)c(OC)c1OC	14250010	LWFOMHFJDPHVRG-SFHVURJKSA-N	395.459	2.735	30	40	GFEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)O)cc1	218116813	MTSVWAYKMODKHD-RYRKJORJSA-N	391.832	2.883	30	40	GFEB	
N#Cc1ccc(OC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1	40128245	YIOHXQJNSGPJQK-UHFFFAOYSA-N	384.189	2.636	30	40	GFEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)OC)cc2)cc1	40069669	QKXXNZLCSPCQHI-UHFFFAOYSA-N	376.434	2.686	30	40	GFEB	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1Cc1c2nc(C#N)c(N)[n+]1[O-]	5410873	NSCWQVJPXGQDPH-FGWJVDJQSA-N	380.492	2.506	30	40	GFEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1	16105773	QBGPOQRRQJVXDH-UHFFFAOYSA-N	399.472	2.530	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1	18117771	SHWUQLBYVQDELI-INIZCTEOSA-N	376.365	2.524	30	40	GFEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)c(C#N)c1C1CC1	18120167	RWSAHPMUMPEIJT-HNNXBMFYSA-N	389.440	2.709	30	40	GFEB	
N#C[C@@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@@H]21	8718028	XUYOWHYLTJFPPG-XLIONFOSSA-N	378.436	2.899	30	40	GFEB	
Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCOCC4)o3)N2)cc1Cl	17079008	OZUKQCJFVCCONF-LFIBNONCSA-N	386.839	2.826	30	40	GFEB	
Cc1ccc(S(=O)(=O)/N=C2\SCCN2C[C@@H](O)c2ccccc2)cc1	28465108	ALDLNRZVJQDUNY-JLMFCZBYSA-N	376.503	2.822	30	40	GFEB	
Cc1cc(C)c(C#N)c(N2CCC(NS(=O)(=O)c3cccs3)CC2)n1	30676416	JXSXLYRSASKLLV-UHFFFAOYSA-N	376.507	2.579	30	40	GFEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OCC)cc2)cc1	224608045	YJVWOULLEQVBII-UHFFFAOYSA-N	391.445	2.930	30	40	GFEB	
C=CCOc1ccccc1/C=C1/SC(N2CCN(CCC#N)CC2)=NC1=O	27515424	AFUJYHDDGMUNAL-OBGWFSINSA-N	382.489	2.753	30	40	GFEB	
COc1cc([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC	20638013	CDMRKIFWCTVVEZ-SJCJKPOMSA-N	378.388	2.743	30	40	GFEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(N)nc(=O)c32)cc1OC	17027898	NJYPPMHXKGWGPU-OAHLLOKOSA-N	396.447	2.570	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32507615	ZFETVYZJCKNIIC-ZFHNCLSMSA-N	379.290	2.615	30	40	GFEB	
CC(C)(C=O)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	65742651	GWKLHNVFRBYLTN-WSBQPABSSA-N	386.536	2.994	30	40	GFEB	in-vitro
COC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2	218166010	YBGCYVHYDAQSHD-UFYCRDLUSA-N	385.441	2.820	30	40	GFEB	
O=C(O)c1ccccc1-c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	254501065	IYWMQBFSTSDQBX-GNTOHDJUSA-N	376.368	2.786	30	40	GFEB	
C#CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	254401993	DGJZFXNOWRSZPO-DFEHZGFQSA-N	398.846	2.892	30	40	GFEB	
CN(CCN(C)c1ccc([N+](=O)[O-])cc1C#N)C(=O)c1cc(O)nc(C2CC2)c1	1615611980	SIKAPFGCZLOHGQ-UHFFFAOYSA-N	395.419	2.653	30	40	GFEB	
N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1	32091163	DUMLAMYBHRMRFP-UHFFFAOYSA-N	395.444	2.818	30	40	GFEB	
NNC(=S)N/N=C1/C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	101658562	OOIAPTZWEFMZOY-KGENOOAVSA-N	394.287	2.582	30	40	GFEB	
N#Cc1ccsc1NC(=O)CSc1nnc(NC[C@H]2CCCO2)s1	8325792	VDMKWGGXDUYNAV-SNVBAGLBSA-N	381.508	2.793	30	40	GFEB	
Cc1ccc2cc(C#N)c(NCCNC(=S)NC[C@H]3CCCO3)nc2c1C	35291917	LRVMNKPPJSBOBN-QGZVFWFLSA-N	383.521	2.778	30	40	GFEB	
CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCCN(C)C)C2	49171711	GBGZSFNPAJKUPR-SFTDATJTSA-N	394.563	2.944	30	40	GFEB	biogenic,in-vitro
COc1ccc(OC)c(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)c1	12662587	CWNXDFZZYDXMTC-MFOYZWKCSA-N	376.386	2.658	30	40	GFEB	biogenic
N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2nnc([C@H]3CCCO3)o2)cc1	583615123	FIHCAUPXCGTTKE-HZPDHXFCSA-N	388.449	2.709	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2)cc1	4311211	QWMVLUHWELSTNC-IBGZPJMESA-N	397.427	2.665	30	40	GFEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1C	17057362	ACHAWQBFPICZPO-LJQANCHMSA-N	395.459	2.539	30	40	GFEB	
CCN1C(=O)C[C@H](C(=O)NC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	100637701	LTVKKSZZJPMCKC-QBHMUIJLSA-N	376.265	2.787	30	40	GFEB	
O=C(Cn1cnc2ccccc2c1=O)NCC#Cc1cccc(C(F)(F)F)c1	31681538	WAVONXMMHZWNNK-UHFFFAOYSA-N	385.345	2.583	30	40	GFEB	
O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C\c1cccc([N+](=O)[O-])c1	13756851	MSYXRDOUNJSRTJ-UVTDQMKNSA-N	389.414	2.544	30	40	GFEB	
COc1cc(OC)c(/C=C2\S/C(=N/C(C)=O)NC2=O)cc1Br	18255056	FIDUCUAPJSGKRN-XGICHPGQSA-N	385.239	2.573	30	40	GFEB	
C[C@@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(C#N)cc1	32691611	LYQNUJGXYCYTAY-ZIAGYGMSSA-N	380.404	2.639	30	40	GFEB	
CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	32904929	AZOPXDMFGCNORM-UHFFFAOYSA-N	385.489	2.931	30	40	GFEB	
C=CCN(Cc1ccc(C(=O)NCC)cc1)S(=O)(=O)c1ccc(OC)cc1	224482987	NQQKOQUEMHCVAZ-UHFFFAOYSA-N	388.489	2.822	30	40	GFEB	
CC(C)C[C@@H]1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1=O	3459175	WIOJBELUUQETMH-FZMZJTMJSA-N	388.493	2.650	30	40	GFEB	
CS(=O)(=O)c1cccc(N2CCC[C@H](C(=O)Nc3ccccc3)C2)c1C#N	95997082	HNTNBTNHIUCCKQ-HNNXBMFYSA-N	383.473	2.817	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OC)cc2Br)C1=O	409138827	IOMAIZWLUWGSJZ-KPKJPENVSA-N	381.226	2.935	30	40	GFEB	
Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccccc3F)nc12	35290872	QCKGROHRTZHOJF-UHFFFAOYSA-N	384.436	2.944	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O	8886747	WVRZUACKBQOYKG-YADHBBJMSA-N	392.459	2.661	30	40	GFEB	
CC(C)(C)NC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1	585293320	FBPJTZSUOZCZQX-CYBMUJFWSA-N	399.524	2.908	30	40	GFEB	
c1ccc(/N=C(/N2CCOCC2)N(CCN2CCOCC2)c2ccccc2)cc1	5581921	ZITQYWFRUCJWCD-VHXPQNKSSA-N	394.519	2.845	30	40	GFEB	
CC(=O)[C@@H]1[C@@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Cl)ccc3N12	4710466	DLACZKJZAFQYSH-XCJLJZCSSA-N	392.846	2.687	30	40	GFEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	5307387	SYSXBCANWANNKZ-CSIMIJJJSA-N	395.550	2.544	30	40	GFEB	
N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	7599941	WPBUEIUGSNSPJT-UHFFFAOYSA-N	393.465	2.798	30	40	GFEB	
N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2ccc3c(c2)OCCO3)c1=O	14160680	ODELHBQMKZPOKX-UHFFFAOYSA-N	392.342	2.556	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c1	19973840	YHMDEEKJDBSGJY-GOSISDBHSA-N	384.432	2.818	30	40	GFEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/Cc1ccco1	408533726	KOXGYMXBCQENAA-VVSAQIQQSA-N	390.193	2.512	30	40	GFEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1	959823	VDJWXMHOALKWJW-CYBMUJFWSA-N	384.417	2.965	30	40	GFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1	2462948	HCKNNRSHIKITPC-MRXNPFEDSA-N	389.423	2.943	30	40	GFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1	2462950	HCKNNRSHIKITPC-INIZCTEOSA-N	389.423	2.943	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccncc1	5027665	CRSKQMKUKCKKFX-GOSISDBHSA-N	382.416	2.623	30	40	GFEB	biogenic
CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)nc1C	23224026	JXIIDAMTYOEWDO-UHFFFAOYSA-N	396.472	2.897	30	40	GFEB	
Cc1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)cc1C	57486191	IBCSDVNLBWQRAI-UHFFFAOYSA-N	376.460	2.572	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1	101309617	LBYAGFCDGPENPK-AMNVPNQNSA-N	390.530	2.586	30	40	GFEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1)c1ccc(O)cc1	4590259	GQPVDBYXNQQVEL-BFTVFPACSA-N	382.445	2.733	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)c1	5408682	LCJIYDFAPKTIKH-SELCWUDQSA-N	384.432	2.662	30	40	GFEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	5516391	MEMMTECSBGDFID-FNZKRBGKSA-N	379.290	2.615	30	40	GFEB	
C=C(Cl)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Br	18341623	ZLILBOXJXHJTII-UHFFFAOYSA-N	398.662	2.540	30	40	GFEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)C(C)C	32777081	UTRSSDOZHYBRQN-MRXNPFEDSA-N	379.574	2.745	30	40	GFEB	
CC(=O)NC1(/C(N)=N/OCC(=O)Nc2ccc(Cl)cc2)CCCCCC1	48362384	DYZNHVKZHARQAE-UHFFFAOYSA-N	380.876	2.796	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(I)o2)cc1	59038379	RDNBLRHVXQZXNH-RIYZIHGNSA-N	390.202	2.505	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	102436642	ZORIYZDRLYMSNI-WOOAAIBNSA-N	397.427	2.772	30	40	GFEB	
C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccccc2)S3(=O)=O)cc1	260838316	QWNMGHBVRFFYRJ-YWZLYKJASA-N	384.457	2.799	30	40	GFEB	
COc1cc(I)c(C(=O)N(C)[C@@H](C)CC#N)cc1OC	78420432	MZHMGXVYODEXCT-VIFPVBQESA-N	388.205	2.683	30	40	GFEB	
Nc1ccc(S(=O)(=O)O[C@@H](c2ccc(F)cc2)C(F)(F)[N+](=O)[O-])cc1	3012544	LCVJVMLIUXCTLT-ZDUSSCGKSA-N	376.312	2.724	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccco1	102728348	JPCUPNHEFWDPNB-GHNGSUTGSA-N	377.400	2.988	30	40	GFEB	
C[C@@H](NC(=O)Nc1ccc(F)cc1C#N)c1cccc(NS(C)(=O)=O)c1	97473685	ZJUYYTUGRQYQHC-LLVKDONJSA-N	376.413	2.952	30	40	GFEB	
C=CCN1CC[C@]2(CN(Cc3ccc4c(c3)OCO4)C[C@@H]2c2nccs2)C1=O	306137277	QRNLAZVSQIAAGS-IIBYNOLFSA-N	397.500	2.876	30	40	GFEB	
CCn1cc(-c2ccnc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c(C)n1	225391632	CWYYQVQIGGGQPN-ODCIPOBUSA-N	378.362	2.873	30	40	GFEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	5409056	MFKOQFHTRXFXQD-ORAYPTAESA-N	397.427	2.668	30	40	GFEB	
CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(C)nnc2S1	4518243	ICMQTNWOYNMPBG-UHFFFAOYSA-N	387.421	2.823	30	40	GFEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc2c(c1)OCO2	959862	NFDFMOQKJUYDCZ-AWEZNQCLSA-N	383.429	2.785	30	40	GFEB	
C=CCNC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccco2)nc(C)n1	15672608	JYBXRTIPQSRBCY-BBWFWOEESA-N	381.480	2.708	30	40	GFEB	biogenic,in-vitro
COC(=O)/C=C1\S/C(=N/Nc2nc(C)cc(C)n2)N(c2ccccc2)C1=O	36624786	PWNSRJWCCFCGGK-LXAFVMJESA-N	383.433	2.613	30	40	GFEB	
N#C[C@H](C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)c1nc2ccccc2s1	89874981	XGHSVUHWLHCLMN-DZGCQCFKSA-N	376.441	2.916	30	40	GFEB	
CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)N(C)C1=S	655855	NPGJZJQWYSTHOQ-UHFFFAOYSA-N	391.452	2.736	30	40	GFEB	
C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CC(C)(C)SC3	1835493	RBNQQJPUGHMARE-UHFFFAOYSA-N	381.548	2.789	30	40	GFEB	
Cc1ccccc1N1C(=O)C[C@@H](SC(=N)N/N=C/c2ccccc2O)C1=O	100527896	CFWFFHZXALIVFZ-BTZNOAQDSA-N	382.445	2.624	30	40	GFEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc(O)c2CN1CCOCC1	2355170	FYIRTWZTWUHQFV-GRSHGNNSSA-N	381.384	2.569	30	40	GFEB	
N#CCCN(C(=O)COC(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1	6362494	PLOCCJVMWMZEPG-UHFFFAOYSA-N	391.427	2.917	30	40	GFEB	
O=C(O)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	408858847	UAVFFOLXBKFNMA-QRVIBDJDSA-N	391.427	2.949	30	40	GFEB	
C=CCOc1ccc(CN(C)C(=O)[C@@H](Cc2ccccc2)n2cnnn2)cc1	28418386	PCHFSUNOWJHNHY-HXUWFJFHSA-N	377.448	2.680	30	40	GFEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4cccc(Cl)c4)c(=O)n(C)c3nc12	4386547	PQCCNWOOCWKELA-UHFFFAOYSA-N	397.866	2.654	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)cc1	22056017	AMOFDQOYALMJPN-UHFFFAOYSA-N	385.471	2.761	30	40	GFEB	
COC[C@@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1	7985442	XNSAGWJHMUYUQO-YGRLFVJLSA-N	399.900	2.608	30	40	GFEB	
C=CCN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1ccc(Cl)s1	8164288	ZRDJQXZVKCAEEJ-UHFFFAOYSA-N	399.925	2.676	30	40	GFEB	
CN(CCC(=O)Nc1sccc1C#N)Cc1ccccc1N1CCOCC1	8747302	AQAYSZYYQSKJNW-UHFFFAOYSA-N	384.505	2.917	30	40	GFEB	
CN(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)Cc1ccc(C#N)cc1	8746184	GZYURPYXMPTXFW-HXUWFJFHSA-N	397.500	2.514	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32507614	ZFETVYZJCKNIIC-HPJJITKJSA-N	379.290	2.615	30	40	GFEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1	32579558	QNEIQNZVMJDUHP-UHFFFAOYSA-N	378.885	2.735	30	40	GFEB	
COC(=O)c1ccc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc1	49672602	OVEOLGYJJOLJJI-LJQANCHMSA-N	381.407	2.635	30	40	GFEB	
N#Cc1cc(Br)cnc1N1CC(Cn2cc(Br)cn2)C1	1889104377	GQDXBVZAYFTBGR-UHFFFAOYSA-N	397.074	2.811	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(OC)c(OC)c1	102877763	CIADUEWUGRNLSA-LFVOPCPISA-N	397.427	2.772	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl)c1ccco1	9243238	IGKSIUXOBMUPGV-INIZCTEOSA-N	391.807	2.520	30	40	GFEB	
COC(=O)c1ccc(CNC(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cc1	40138943	IRZCLWSELMQTTL-UHFFFAOYSA-N	394.475	2.618	30	40	GFEB	
N#Cc1cccc(N2CN=C3S[C@@H](CC(=O)Nc4ccccc4)C(=O)N3C2)c1	72332982	XHRQETLFLVQENV-KRWDZBQOSA-N	391.456	2.622	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312867	ABPAQUABUKNVKF-YKHTYXQRSA-N	380.535	2.951	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1cccnc1	102741388	IAQKXXNUCPAOIT-LFVOPCPISA-N	390.443	2.546	30	40	GFEB	
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	409146417	SSPWRJHSFJIXBQ-MRXNPFEDSA-N	387.819	2.816	30	40	GFEB	
CC(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	1461621	SJTOTHIKOJJLRN-KRWDZBQOSA-N	379.460	2.772	30	40	GFEB	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2	5271332	VOENCLABGJHDHP-KRWDZBQOSA-N	384.354	2.702	30	40	GFEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	16741170	HKBKVSFWIVCCMZ-MCCYATKPSA-N	392.424	2.717	30	40	GFEB	
C#Cc1cccc(NC(=O)CNC(=O)c2cc(-c3ccccc3OC)on2)c1	40152077	NKLMWENNXDQGNR-UHFFFAOYSA-N	375.384	2.700	30	40	GFEB	
CCCCCCCn1c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O	70692086	DKFYTHCNOOWZEK-LJQANCHMSA-N	396.491	2.929	30	40	GFEB	biogenic
CCOc1ccc(SCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cc1	84809383	ISQCBCDYSFDXEA-OAHLLOKOSA-N	397.504	2.576	30	40	GFEB	
COc1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)c(OC)c1OC	2798483	TXGZONFNFQDEAG-UFFVCSGVSA-N	398.419	2.720	30	40	GFEB	
O=C1[C@H]2[C@H](C(=O)N1O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	100934375	YFZWZOUTJIYJIP-DMSXIQSLSA-N	385.845	2.822	30	40	GFEB	
C=CCN(CC=C)C(=S)NC(=O)c1ccccc1I	2136563	YCCXDGXEEMPDLG-UHFFFAOYSA-N	386.258	2.980	30	40	GFEB	
C[C@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc(C#N)c1	4462687	HQVQHIHGBGBJRY-NSHDSACASA-N	381.413	2.786	30	40	GFEB	
CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)S(=O)(=O)c1ccc(F)cc1	14686118	ZROVHAWAIOIXJC-UHFFFAOYSA-N	381.816	2.610	30	40	GFEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(C[C@H](O)COc1ccc(CC#N)cc1)C2=O	8395393	QBYJVWUXKOZUGO-ULYRPOKDSA-N	399.491	2.629	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC)c(OC)c2)C1=O	409133546	LIJYEZDPSIFMLX-XYOKQWHBSA-N	381.226	2.935	30	40	GFEB	
CS[C@@H]1C(C(=O)c2ccc(C)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716353	AMMBNXTUXOTJOW-JLTOFOAXSA-N	389.473	2.659	30	40	GFEB	
N#Cc1ccc(NC[C@H]2CC[C@@]3(COCCN(Cc4cccc(O)c4)C3)O2)nc1	306123885	AZNIDBASKWTJTN-IFMALSPDSA-N	394.475	2.521	30	40	GFEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218091789	WPVLFFJGTOQBBB-WSTZPKSXSA-N	385.441	2.708	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O)[C@@H]1C[C@@H]31	1529453781	SUAWJSRCKSHPRX-DTDNQRGYSA-N	387.233	2.542	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1	102689074	UUXBKRLJOISNDB-WOOAAIBNSA-N	380.444	2.679	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1ccccn1	102737811	APXLVXGJUBISKL-WOOAAIBNSA-N	390.443	2.546	30	40	GFEB	
NC1=C(c2ccccc2)C(=O)CN1NC(=O)CSc1nc2ccccc2s1	3253445	QHXNEONLZLGFPT-UHFFFAOYSA-N	396.497	2.632	30	40	GFEB	
COc1cc(/C=C2/SC(=S)NC2=O)cc(Br)c1OCC#N	5743722	FZFHWGBZLYIUPS-UXBLZVDNSA-N	385.264	2.849	30	40	GFEB	
O=C(CSc1nnnn1C1CC1)Nc1cccc(C#Cc2ccccn2)c1	29825761	YHTXVIHZSPUCKR-UHFFFAOYSA-N	376.445	2.534	30	40	GFEB	
C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(C#N)cc2)CC1	32665113	MUCGHWCMDIGKJB-MRXNPFEDSA-N	393.447	2.611	30	40	GFEB	
N#CCCCSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1	57862727	QKZCACQPABMLCK-UHFFFAOYSA-N	375.473	2.812	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1nc2c(s1)C(=O)CCC2	60362013	DHFKAFHABYWSOU-UHFFFAOYSA-N	394.460	2.765	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2ncccn2)c1	102714996	HVXNYROCHVKJCH-UYTDBDHRSA-N	377.356	2.705	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)c(OC)c1	224809027	NXAJEEZOEUVHBL-UHFFFAOYSA-N	391.445	2.856	30	40	GFEB	
CS(=O)(=O)N[C@@H](CC(=O)Nc1cccc(C#N)c1)c1ccc(Cl)cc1	225948571	XORKPWJNNPZHPE-INIZCTEOSA-N	377.853	2.831	30	40	GFEB	
CO[C@@H]1Oc2ccc(Cl)cc2C(=O)[C@@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137795	UEPNYMYZKAVLNT-DDGWYSKLSA-N	394.836	2.554	30	40	GFEB	
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	100921544	VMKOEWYGSJHQAH-ZNWLFMFGSA-N	386.498	2.910	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	8477693	DDLZMIAWASSQBK-UHFFFAOYSA-N	396.415	2.934	30	40	GFEB	
N#Cc1c(-c2ccccc2)nc(SCC(=O)NCCc2cccs2)[nH]c1=O	24754815	NESWPPCIVJVVTP-UHFFFAOYSA-N	396.497	2.821	30	40	GFEB	
NS(=O)(=O)c1ccc(N/N=C/C(Cl)=C/c2ccccc2)c([N+](=O)[O-])c1	4948183	XJWCKWNQIZPUCA-DVHDXZMDSA-N	380.813	2.920	30	40	GFEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(OC[C@H]2CCCO2)cc1	7197276	MERMAJUOBKMTKP-MRXNPFEDSA-N	386.429	2.973	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	32635449	DBVSDCNWSSHTSM-QMHRAZHVSA-N	384.498	2.782	30	40	GFEB	
COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)CO)cc1	225638641	XVJPUTVSDLCXFJ-BZSNNMDCSA-N	377.849	2.791	30	40	GFEB	
COc1cc(OC)cc([C@H](NC(=O)N[C@H]2CCCC[C@@H]2C#N)c2nccn2C)c1	596105840	ZWRHGZXYLRNAIU-CCKFTAQKSA-N	397.479	2.908	30	40	GFEB	
Cc1cc(N/N=C/c2ccccc2)nc(NS(=O)(=O)c2ccc(N)cc2)n1	4329307	CUEMRUIYAQIOSB-UDWIEESQSA-N	382.449	2.614	30	40	GFEB	
CCN(CC)C(=O)COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1	4426099	BQZJRMWRIYXMDF-FQEVSTJZSA-N	395.463	2.547	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1	7055345	VCZSRWZRHNKRFT-UHFFFAOYSA-N	384.198	2.964	30	40	GFEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1O	13476446	PWXUGSUWJKXQEJ-SRZZPIQSSA-N	397.414	2.981	30	40	GFEB	
Cc1oc(NC(=O)CN2CCC(NC(=O)c3ccc(F)cc3)CC2)c(C#N)c1C	27442572	DCOMOIWMVGCIAI-UHFFFAOYSA-N	398.438	2.740	30	40	GFEB	
N#C[C@H](C(=O)Cc1csc(N2CCNC2=O)n1)c1ccc(C(F)(F)F)cn1	48830100	VYGSPBHUXUBZPD-NSHDSACASA-N	395.366	2.505	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NC(=O)COCc2ccccc2Cl)cc1Cl	107022520	DVSVIRAMGWDBHU-UHFFFAOYSA-N	399.255	2.887	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1/C=N\Cc1ccccn1	408534988	NEKAXVLONGSRKG-FIEDDBFWSA-N	390.321	2.570	30	40	GFEB	
COc1cc2c(cc1OC)[C@H]1C/C(=N/NC(N)=S)[C@H](CC(C)C)CN1CC2	105261242	LCJCCSFHARYNRK-ITGFUDAMSA-N	390.553	2.858	30	40	GFEB	
CC(=O)N1CCN(C/C(O)=N/c2nc(-c3ccc(F)c(F)c3)cs2)CC1	22829421	VOOILEYLSTUKSS-UHFFFAOYSA-N	380.420	2.840	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCO)cc1OC	102575816	CVZMBSLMQHRGEH-LFVOPCPISA-N	397.427	2.508	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318088	ZDJNAALVVZJKCG-DXNFXHBHSA-N	380.535	2.951	30	40	GFEB	
C=CCOC(=O)c1sc(NC(=O)COc2ccc([N+](=O)[O-])cc2)nc1C	2693435	RFYBZRHXOIHCBE-UHFFFAOYSA-N	377.378	2.720	30	40	GFEB	
CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC	5129222	SQLJYZQGKIUFHL-QPJJXVBHSA-N	383.400	2.835	30	40	GFEB	
COc1ccc(Cl)cc1-n1c(=O)c(C#N)cc2c(=O)n3cc(C)ccc3nc21	6809420	LHSUQVVZEAPFCU-UHFFFAOYSA-N	392.802	2.841	30	40	GFEB	
N#Cc1cc2c([nH]c1=O)CCN(C(=O)CCc1ccc(C(F)(F)F)cc1)C2	225682043	GIERZOUSFUDVCT-UHFFFAOYSA-N	375.350	2.783	30	40	GFEB	
C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225001051	MJNIJILAACDACV-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccccc2C(F)(F)F)c([N+](=O)[O-])c1	5019348	RCYGLEOOFQIFBK-UFWORHAWSA-N	388.327	2.707	30	40	GFEB	
N#CCOc1ccc(NC(=O)C2CCN(C(=O)NCc3ccco3)CC2)cc1	40130668	YIGZSEUEOMONKF-UHFFFAOYSA-N	382.420	2.742	30	40	GFEB	
CCCOc1ccc(N2CC(=O)C(c3nc4ccc(C)cc4c(=O)[nH]3)=C2N)cc1	1792386	VZCSQTGPFNFJOV-UHFFFAOYSA-N	390.443	2.737	30	40	GFEB	
COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1ccccc1C	4749825	XRTXIHUICXXDDE-SRZZPIQSSA-N	379.420	2.815	30	40	GFEB	
CC(=O)Nc1ccc(OC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)cc1	25072638	CMTCWPOZNOXSBG-UHFFFAOYSA-N	377.404	2.714	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccc3c(c2)OCCO3)CC1	26757960	JHPSXLMOTWCBQW-UHFFFAOYSA-N	380.404	2.560	30	40	GFEB	
CCOc1ccc(S(=O)(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)cc1	32815163	HWQODTSTXJFYEG-UHFFFAOYSA-N	383.433	2.526	30	40	GFEB	
N#CC1(NC(=O)CNc2cccc(-c3nnnn3C3CC3)c2)CCCCCC1	40061404	XEIZUWOCIYOCBD-UHFFFAOYSA-N	379.468	2.820	30	40	GFEB	
C[C@@H](/C(O)=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1	95447835	ZZODYGZUZFBLJC-AWEZNQCLSA-N	391.449	2.902	30	40	GFEB	
N#Cc1nccnc1O[C@H]1CCN(C(=O)COc2ccc(Cl)cc2Cl)C1	225799331	WZWCDGWHTQXUGD-LBPRGKRZSA-N	393.230	2.714	30	40	GFEB	
N#Cc1ccc(NC[C@H]2CC[C@]3(COCCN(CCc4ccccc4)C3)O2)nc1	306142940	XOTFPNRAMRBLIV-GGAORHGYSA-N	392.503	2.858	30	40	GFEB	
CC(=O)Nc1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408758041	FXSJHGJXSAZILR-QREGZJMFSA-N	394.456	2.720	30	40	GFEB	
C=CCNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1	2064971	VUUDAJBNBXHWKG-UHFFFAOYSA-N	388.489	2.810	30	40	GFEB	
C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1ccc(C(C)=O)cc1	4384940	XPEAMDIVZWTTQB-OAHLLOKOSA-N	386.477	2.724	30	40	GFEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1ccc(F)cc1	4422754	KPLUUSVKQUAGJE-UFFVCSGVSA-N	383.383	2.646	30	40	GFEB	
C=CCc1ccc(OCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c(OC)c1	9154616	DQOYXLBCRKJBLY-UHFFFAOYSA-N	393.443	2.698	30	40	GFEB	
N#CCCN(C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)c1ccc(F)cc1	10423047	YPWXCYGCHNTCOC-UHFFFAOYSA-N	384.342	2.728	30	40	GFEB	
C=CCn1c(SCC(=O)c2ccc(C)cc2)nnc1[C@H]1CCS(=O)(=O)C1	24509111	LEYXSFYHBISHPU-HNNXBMFYSA-N	391.518	2.650	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)/N=C(\O)[C@@H]2CC(c3cccc(F)c3)=NO2)cc1	48509449	NNFQBOUPJAGOAR-KRWDZBQOSA-N	387.392	2.677	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1	102804859	HEENTYYAPOJGQW-LFVOPCPISA-N	396.443	2.857	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	222746722	DYRKGYTZPDTFJJ-UHFFFAOYSA-N	387.461	2.606	30	40	GFEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)s1	225080571	GTAMNKDMMKCFKV-UHFFFAOYSA-N	396.519	2.744	30	40	GFEB	
N#Cc1ccc(CNC(=O)c2ccccc2S(=O)(=O)C(F)(F)F)c(F)c1	105587093	ZDTIQZARIUHCKS-UHFFFAOYSA-N	386.326	2.921	30	40	GFEB	
CC(=O)Nc1ccc(/C=N/O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1	15391170	LLLXWVVNYBPLDN-BXDFRRGMSA-N	394.475	2.733	30	40	GFEB	
N#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)NCc2ccco2)C1=O	409212124	PEFKYFMKMXDPKX-YBEGLDIGSA-N	397.412	2.535	30	40	GFEB	
N#Cc1cnc(C(=O)N[C@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)c(Cl)c1	501543593	ZRNJFLYQDYVSQH-JTQLQIEISA-N	393.205	2.934	30	40	GFEB	
C=CCN(C(=O)c1ccc(=O)n(CCOC)n1)c1nc(-c2ccccc2)cs1	49632641	XNYWAXOZDZQQSC-UHFFFAOYSA-N	396.472	2.846	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)c(OC)c1	5408965	IQLYGBOILXWPLM-IBGZPJMESA-N	397.427	2.583	30	40	GFEB	
COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC	9014191	WGQCYLCEKRFPPC-SFHVURJKSA-N	384.436	2.962	30	40	GFEB	
CN(C)c1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccccc2C#N)cc1	7278730	PYFQPWDKZAMXHG-HXUWFJFHSA-N	399.516	2.994	30	40	GFEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)NC(C)C	10008998	OCJSLSKODRONGG-UHFFFAOYSA-N	387.461	2.700	30	40	GFEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1ccncc1	16050180	WITHZKMGEHYISU-UHFFFAOYSA-N	377.429	2.872	30	40	GFEB	
Cc1nn(CC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c(=O)c(C#N)c1C	19355023	DBJTUVDXAQQQIZ-UHFFFAOYSA-N	396.834	2.962	30	40	GFEB	
C=CCOCCNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1	95468422	WFLWTXYZAUMAPO-UHFFFAOYSA-N	378.425	2.559	30	40	GFEB	
CCCN(CC(=O)OC(C)(C)C)C(=O)CCc1c(C)nn(CCC#N)c1C	96014070	WMAWHTNRUSTQLV-UHFFFAOYSA-N	376.501	2.927	30	40	GFEB	
COC(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)ccc1N1CCOCC1	102414108	KXJYFGCVVLCHOI-UDWIEESQSA-N	385.376	2.674	30	40	GFEB	
COc1cc(C#N)cc(Cl)c1OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O	102907908	YPUUAGJSBIRRJH-BETUJISGSA-N	390.823	2.691	30	40	GFEB	
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@@H]1C=C(C)[C@H](O)C[C@H]1[C@H](C=C(C)C2=O)C1(C)C	958322885	OOXYZWRLZYABQX-HYACEFNXSA-N	376.493	2.804	30	40	GFEB	biogenic,in-vitro
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C1=O	842750	CYKPVHTVEHRXNF-GDNBJRDFSA-N	381.344	2.811	30	40	GFEB	
C/N=C(/Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2)C1=O	101626765	OSDYIWFZKNEIDO-MRXNPFEDSA-N	383.429	2.878	30	40	GFEB	
C=CCNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1	4511562	ZDCXWFRNOJQTID-DEDYPNTBSA-N	389.502	2.747	30	40	GFEB	
C=CCn1c(SC[C@H](O)COc2cccc([N+](=O)[O-])c2)nnc1C1CC1	14202098	XZAQTJOPHPCCKQ-CQSZACIVSA-N	376.438	2.782	30	40	GFEB	
CO[C@@H]1CCN(CCOc2ccccc2C#N)[C@@H](CNC(=O)OC(C)(C)C)C1	96006535	LNECPKLFLRUJNZ-QZTJIDSGSA-N	389.496	2.941	30	40	GFEB	
Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O	8684955	SAXMDQLARRONQT-BXUZGUMPSA-N	381.885	2.744	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)c1	408630285	RBDCJTBAGGQYAQ-UHFFFAOYSA-N	378.425	2.795	30	40	GFEB	
O=C(C[C@H]1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	12438391	FQFCMDUHICBNIX-CQSZACIVSA-N	389.437	2.831	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1ccccn1	102737808	APXLVXGJUBISKL-LFVOPCPISA-N	390.443	2.546	30	40	GFEB	
C=CCOc1ccc(/C=N/NC(=S)NCC)cc1I	6891533	WYCCHRYOQNGCGX-CXUHLZMHSA-N	389.262	2.674	30	40	GFEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1	9375015	ZJSQXGFWHBPERL-SFHVURJKSA-N	382.391	2.540	30	40	GFEB	
CCOC(=O)CCc1c(C)nc(/N=C(/N)Nc2ccc(C)c(Cl)c2)[nH]c1=O	13634099	CGCXRGYIIOUEPQ-UHFFFAOYSA-N	391.859	2.594	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	36638636	GVJQDUCQYWDYTF-YUNHNCGZSA-N	396.534	2.733	30	40	GFEB	
CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc(N(C)C)ccc2C#N)cc1	79071791	SVZLUSWQBQQDCB-UHFFFAOYSA-N	386.477	2.563	30	40	GFEB	
NC(=O)c1ccccc1OCC#CCNC(=O)c1csc(-c2ccccc2)n1	90743668	ROZARYIDOZEZGZ-UHFFFAOYSA-N	391.452	2.721	30	40	GFEB	
C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC	408585626	GPMCAEGBIJFLLZ-UHFFFAOYSA-N	392.452	2.640	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)NC(=O)[C@H]2CC[C@@H]2c2ccc(F)cc2)c(F)c1	529086001	XNCXKTDZUBTENK-SJORKVTESA-N	390.411	2.976	30	40	GFEB	
COc1ccc(C(=O)/C=C/NCCN/C=C/C(=O)c2ccc(OC)cc2)cc1	5400458	ZZLZXGUPKMXYSW-PHEQNACWSA-N	380.444	2.976	30	40	GFEB	
CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1C#N	6881235	WVUUQOKUFSFXCL-UHFFFAOYSA-N	397.456	2.534	30	40	GFEB	
C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@H]3C[C@@H]12	8665647	XZXVQHIRWDNIBV-OOSNJVJTSA-N	390.432	2.671	30	40	GFEB	biogenic
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CCOc1cccc(Cl)c1	8937898	GFJHDKSRFRIIMH-UHFFFAOYSA-N	387.867	2.987	30	40	GFEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1	18036497	RGWQWESPNKICBN-SRZZPIQSSA-N	379.420	2.718	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCC2(N(C)C)CCCCCC2)cc1	25443900	IPDMICRXTQCGNC-UHFFFAOYSA-N	393.553	2.535	30	40	GFEB	
C=CCc1ccc(OCC(=O)Nc2nc(CC(=O)OC)cs2)c(OC)c1	39976154	AWGTZPIMSLCRBG-UHFFFAOYSA-N	376.434	2.613	30	40	GFEB	
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CC#N)cc1	223008250	VZXDSXDTPJMBOJ-CQSZACIVSA-N	387.461	2.554	30	40	GFEB	
N#Cc1ccc(NN2C(=O)c3ccc(Br)cc3C2=O)c([N+](=O)[O-])c1	4593034	FBRSOGWLXKZIEJ-UHFFFAOYSA-N	387.149	2.852	30	40	GFEB	
CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)cc1	7586263	VSDIOAZYSKUHII-LFYBBSHMSA-N	394.471	2.886	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1	24193353	CWQPNBBAVPIIFN-UHFFFAOYSA-N	392.484	2.613	30	40	GFEB	
C=CCN(CC(=O)N[C@@H]1CCCC[C@@H]1C)S(=O)(=O)c1ccc(OC)cc1	25215308	NFPBHXWEYUOXQK-MAUKXSAKSA-N	380.510	2.567	30	40	GFEB	
CC(C)(C)c1nnc(N/N=C/c2ccc(OCc3ccccc3)cc2)n(N)c1=O	27525734	BEAQIPGZNKKBCK-YDZHTSKRSA-N	392.463	2.675	30	40	GFEB	
C[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)N[C@H]1CCCC[C@H]1C	245237801	XEZIRNCNENAMGE-GJYPPUQNSA-N	398.507	2.796	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cccc(OC)c2OC)C1=O	409080143	LYRCKBODADVCCZ-RAXLEYEMSA-N	391.445	2.662	30	40	GFEB	
COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2Cc2ccc(F)cc2)cc1	872349	KZVIUJCYAOGKPV-BWORXHKJSA-N	387.436	2.841	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1	989191	GXHSGOVDZSRSOJ-ZDUSSCGKSA-N	378.222	2.913	30	40	GFEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2369530	QIRNGGUFFRZXIW-ZGUVFNMESA-N	387.447	2.972	30	40	GFEB	
Cc1cc(/C=N/NC(N)=S)c(C)n1-c1sc2c(c1C(=O)O)CCCC2	4739812	CNBGKYFWOVBGJF-UFWORHAWSA-N	376.507	2.900	30	40	GFEB	
COc1ccccc1NC(=S)N/N=C/c1ccc(N2CCOCC2)s1	6299303	SMSPEKXEMINQAL-LDADJPATSA-N	376.507	2.914	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	6813764	FGNFCBFKQDMECZ-QGZVFWFLSA-N	382.372	2.556	30	40	GFEB	
C=CCN(C(=O)Cn1c(=O)cnc2ccccc21)c1nc2c(s1)CCCC2	7780195	UQQIWAJYPFZQGU-UHFFFAOYSA-N	380.473	2.951	30	40	GFEB	
O=C(C[C@H]1S/C(=N\C[C@H]2CCCO2)NC1=O)Nc1ccc2ccccc2c1	8520882	IXFWDJYSBHUGGH-IAGOWNOFSA-N	383.473	2.935	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1	16105898	QFYGLLDRUMKKGP-UHFFFAOYSA-N	399.472	2.530	30	40	GFEB	
COc1ccc(C/C(O)=N/S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1F	42339770	RGPGEWDYZJKXIR-UHFFFAOYSA-N	382.369	2.772	30	40	GFEB	
COc1ccc2c(c1)c(/C=C1\Oc3cc(OCC(N)=O)ccc3C1=O)cn2C	28182759	VIRIKDKMUSAYJT-GXHLCREISA-N	378.384	2.667	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cccc(Cl)c3)C(O)=N2)cc1	22607455	JITGKNOFGWWOJN-HNNXBMFYSA-N	398.854	2.908	30	40	GFEB	
Oc1ccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)c(O)c1	5596016	GYAKXPDJPFWKCM-VXLYETTFSA-N	378.417	2.917	30	40	GFEB	
Cc1cc(=O)c(C(=O)OCc2ccc(C#N)cc2)nn1-c1ccccc1[N+](=O)[O-]	5966280	ILVYCJZYWIFXPF-UHFFFAOYSA-N	390.355	2.678	30	40	GFEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)C1=O	7987330	IWIGZRCHLKWHNT-YBCYLVPRSA-N	385.376	2.562	30	40	GFEB	
N#CCN1CCC(CNC(=O)[C@@H]2CCn3c(cnc3C3CCCCC3)C2)CC1	95993228	ZDKAHBOIUSLABU-LJQANCHMSA-N	383.540	2.845	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639502	NBCREVBFZQPPKG-BHQQRDBZSA-N	386.926	2.988	30	40	GFEB	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2nc(CN3CCCC3)cs2)cc1	23805609	MJFRFJPPLALGKV-UHFFFAOYSA-N	380.495	2.762	30	40	GFEB	
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	10692213	JXXKHGMNAQLQQU-UHFFFAOYSA-N	391.320	2.837	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	250741545	OKTBHSRDPCVERI-UGFVAKEMSA-N	384.567	2.708	30	40	GFEB	
C=CCN1C(=O)/C(=C/Nc2sccc2C(=O)OC)C(=O)N(CCCC)C1=O	17118156	ZURMXZRSOWPQAK-QBFSEMIESA-N	391.449	2.607	30	40	GFEB	
C[C@](C#N)(NN[C@](C)(C#N)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	19170651	VPAZEMVBFAECGK-QZTJIDSGSA-N	380.364	2.775	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20219547	XWGYRYZVLWVVGA-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
CSCC[C@H](NOC(=O)Cc1ccccc1)[P@](=O)(O)c1ccccc1	1643410	AXKVUUYOQMFTKZ-QGZVFWFLSA-N	379.418	2.952	30	40	GFEB	
CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(C)cc2)c1C#N	4656980	FXCQRRDLMVJBOJ-UHFFFAOYSA-N	380.520	2.527	30	40	GFEB	
COc1ccc(CCNC(=S)NC=C2C(=O)CC(C)(C)CC2=O)cc1OC	5734411	MNUUPFKSDUDCGS-UHFFFAOYSA-N	390.505	2.553	30	40	GFEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c(OC)c1	22625745	QXUPZUHUCZPBEN-JAIQZWGSSA-N	397.427	2.858	30	40	GFEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(CCOc2ccccc2)CC1	22816618	OLBGXVIRWOBCCI-SFHVURJKSA-N	378.476	2.582	30	40	GFEB	
COc1ccc(C(=O)C2=C(CC(=O)O)C(=O)N(CC(C)C)[C@H]2SC)cc1	62716436	GNUIIWCNKIARDR-IBGZPJMESA-N	377.462	2.837	30	40	GFEB	
CCCN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)NC1=S	2128277	QOMBDLAKZVDZDQ-XFXZXTDPSA-N	380.267	2.819	30	40	GFEB	
COc1ccc(N2C[C@@H](C(=O)Nc3oc(C)c(C(C)=O)c3C#N)CC2=O)cc1	59267276	LOFARDGBHVZKMS-ZDUSSCGKSA-N	381.388	2.663	30	40	GFEB	
Cc1cc(C(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c(C)o1	3558865	PLQBZVIZAQNESL-UHFFFAOYSA-N	384.388	2.771	30	40	GFEB	
O=S1(=O)N=C(N(CCO)/N=C/c2ccc(Cl)cc2Cl)c2ccccc21	6283389	FRBKJYRFLQTWIB-VXLYETTFSA-N	398.271	2.771	30	40	GFEB	
C=CCN(C(=O)COc1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccccc1	7771238	QTPAWAFPSMOWCT-UHFFFAOYSA-N	383.400	2.858	30	40	GFEB	
C=CCN(CC(=O)OCC)C(=O)Cn1c2ccccc2c(=O)c2ccccc21	95381773	VFEICINXURLNHC-UHFFFAOYSA-N	378.428	2.732	30	40	GFEB	
C=CCn1c(SCC(=O)CC(=O)OCC)nc2sc3c(c2c1=O)CCC3	5017256	ALHOEXNOVGXKRD-UHFFFAOYSA-N	392.502	2.747	30	40	GFEB	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)CC[C@@H](C)[C@@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	100043324	YSBXUHAJXRCCET-BKUNHTPHSA-N	378.509	2.885	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1	102718516	WZLGVBQNYIZNQV-SELCWUDQSA-N	384.432	2.662	30	40	GFEB	
CCn1cc([C@@H]2C(C(=O)c3ccco3)=C(C(F)(F)F)Nc3ncnn32)cn1	2731327	ARHDZGGIOYPDSG-GFCCVEGCSA-N	378.314	2.802	30	40	GFEB	
CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccco3)c2CO1	22861911	FLVITRMBYLJIPL-UHFFFAOYSA-N	382.464	2.809	30	40	GFEB	
Oc1c(Cl)cc(Cl)cc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1	9236008	GMLGUPDHGWEOAU-IFRROFPPSA-N	386.214	2.911	30	40	GFEB	
CN1CC(=O)N(CCCC(=O)Nc2cccc(C#Cc3ccccc3)c2)C1=O	24968624	QSOOLYNYFUTJOU-UHFFFAOYSA-N	375.428	2.699	30	40	GFEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(c3nccs3)CC2)c1	35269011	XPLCXONGKXUXLT-UHFFFAOYSA-N	383.521	2.829	30	40	GFEB	
COc1cc2c(cc1OC)C(=O)/C(=C1/Nc3cc(OC)c(OC)cc3C1=O)N2	104080364	LCTBYTKJTOSMJQ-ZCXUNETKSA-N	382.372	2.849	30	40	GFEB	
Cc1cc(C)n2nc(SCC(=O)N(CCC#N)c3ccccc3F)nc2n1	3450339	OHUCVBLQZQFWCL-UHFFFAOYSA-N	384.440	2.919	30	40	GFEB	
COC[C@H](C)n1ccc(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)n1	529075184	XJZWWXBZONYBJZ-HNNXBMFYSA-N	383.452	2.790	30	40	GFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)s1	17921219	IACXLMOTKPXZJJ-MRXNPFEDSA-N	385.489	2.900	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)s1	25055413	YUQJMDQNCAGHFT-OAHLLOKOSA-N	389.502	2.968	30	40	GFEB	
C=CCN(c1ccc(C(=O)N(C)Cc2ccccc2OC)cc1)S(C)(=O)=O	44884222	VHACBGRKRKAKJY-UHFFFAOYSA-N	388.489	2.919	30	40	GFEB	
C=CCNC(=O)c1ccc(NC(=O)N(C[C@H]2CCCO2)C[C@H]2CCCO2)cc1	48344040	XFERFZXCUMXSLT-RTBURBONSA-N	387.480	2.794	30	40	GFEB	
Cn1c(Oc2ccccc2/N=C/c2cccc([N+](=O)[O-])c2)cc(=O)n(C)c1=O	103746900	VWZGUMXSWAOAHG-UDWIEESQSA-N	380.360	2.535	30	40	GFEB	
C[C@H]1CN(C(=O)Nc2ccn(-c3ccc(Cl)cc3C#N)n2)CC[S@@](=O)C1	515373229	STTGLRNUNZSAPI-QDXKXIGTSA-N	391.884	2.630	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O	8886745	WVRZUACKBQOYKG-FCHUYYIVSA-N	392.459	2.661	30	40	GFEB	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1	12798831	URMYCEPKOOPFQG-RUDMXATFSA-N	393.848	2.989	30	40	GFEB	
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C\c1ccccc1[N+](=O)[O-])c(C)[n+]2[O-]	17188201	OXDABLUUWWAFTE-HJWRWDBZSA-N	379.372	2.836	30	40	GFEB	
COc1cc(OC)c(OC)c([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)c1	20637983	UZJZXKBMCLNZKC-GUYCJALGSA-N	378.388	2.743	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccc(F)cc3)CC2)c1	38946570	QGZJKARBLYZNIY-UXHICEINSA-N	377.419	2.785	30	40	GFEB	
Cc1cc([C@H]2CCCN2CC(=O)Nc2c(C#N)cnn2-c2ccccc2)no1	58201463	WVHARFXCUMPNPA-GOSISDBHSA-N	376.420	2.816	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=S	409241385	SFTDPAKOGVLMIW-WJDWOHSUSA-N	376.503	2.919	30	40	GFEB	
COc1cccc([C@@H](NC(=O)CNc2ccc(C#N)cc2)c2nccn2C)c1	58159971	OQLKNPHDPZTNAE-HXUWFJFHSA-N	375.432	2.618	30	40	GFEB	
N#C[C@H](Cc1ccccc1)NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2	58166623	UCQPXZQHMDOQKE-QSVDNLTKSA-N	379.504	2.960	30	40	GFEB	
CN(C)CCCN(CCC#N)C(=O)c1ccc(CNC(=O)c2cccs2)cc1	64361158	NJRUNFOUFNDBFM-UHFFFAOYSA-N	398.532	2.986	30	40	GFEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O	409144099	DNOGPQXHVZVQCK-BOPFTXTBSA-N	399.472	2.626	30	40	GFEB	
Cc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-]	409231151	IGXQCVPLQRMJHL-BKUYFWCQSA-N	383.404	2.891	30	40	GFEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)CSCc4ccccc4)C[C@H]3C2)nc1	1888881955	YFQGYQLVDCQTCL-KDURUIRLSA-N	378.501	2.781	30	40	GFEB	
N#CC1(c2ccccc2)CCN(C(=O)c2cccnc2O[C@@H]2CCOC2)CC1	244942679	CUSMBAHBDKTGPA-GOSISDBHSA-N	377.444	2.947	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CCCCC1	102678063	ACDHXTPSECZNOP-NNGLLJABSA-N	392.546	2.864	30	40	GFEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2301124	UELCTWIGEDIGFU-QGZVFWFLSA-N	394.523	2.685	30	40	GFEB	
CN(C)c1ccc(/C=N/N2CC(=O)C(c3nc4ccccc4s3)=C2N)s1	13693334	IXXUJEZFQUUIFZ-AWQFTUOYSA-N	383.502	2.970	30	40	GFEB	
CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@@H]1c1ccccc1	5183558	ZDKZRITWRXAOHU-LJQANCHMSA-N	377.400	2.808	30	40	GFEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccn4)CC3)c2C#N)C1	6764119	FLMWDKNKQZJRDN-OAHLLOKOSA-N	395.532	2.900	30	40	GFEB	
Cc1nn(-c2ccccc2F)c(C)c1[C@H]1COCCN1c1ccc(C#N)nn1	95999487	VCPSGUFZPBIQIP-GOSISDBHSA-N	378.411	2.868	30	40	GFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC(F)F)cc1	32904842	ZPUBHBCGXCZWFP-UHFFFAOYSA-N	395.387	2.732	30	40	GFEB	
C=CCN1CCN(C(=O)COC)[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	72351819	AIHVNSZJAVAOTL-NRFANRHFSA-N	378.472	2.768	30	40	GFEB	
C=CCN(c1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	224368563	YJRBEACNXXXKEV-UHFFFAOYSA-N	386.473	2.540	30	40	GFEB	
N#Cc1cccnc1OC1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1	96119276	QCGAUKMFFRWTIA-UHFFFAOYSA-N	375.384	2.743	30	40	GFEB	
CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)/c(=N/N=C/c2ccc(O)cc2)s1	5726501	XKYLLAKQKDWQDG-MNVAPZAZSA-N	383.389	2.685	30	40	GFEB	
COc1cc(C#N)ccc1OCCCC(=O)Nc1cccc(OCCC(N)=O)c1	40157900	PSMQUZOTENANCD-UHFFFAOYSA-N	397.431	2.619	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccsc3)n2)cc1	42304584	QOWYODXGABSPBR-UHFFFAOYSA-N	375.456	2.862	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	5205262	HTDSGLBLFRDTQN-WUTJBMLESA-N	398.525	2.511	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCc1ccc2c(c1)OCCO2	12934915	JAVJPPIEEFEZRX-UHFFFAOYSA-N	377.400	2.994	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2	11547880	FKHPXEWIRGQOHT-OAQYLSRUSA-N	398.438	2.711	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	104779799	QGWVMPNQBRCDIM-KKSKEVDBSA-N	377.356	2.996	30	40	GFEB	
CCOc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	22387421	UKVBUBIIJVPNJG-UHFFFAOYSA-N	387.461	2.556	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C)c1	14671984	WTWHJGWEMIWNOU-KRWDZBQOSA-N	394.471	2.594	30	40	GFEB	
CC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(CC)C1=O	4538052	QEJBOLUDWMSODL-QORHXFOUSA-N	391.312	2.868	30	40	GFEB	
C=CCn1c(SCC(=O)NCC)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3610322	UJYHTRCRYVKGQW-LLVKDONJSA-N	377.535	2.997	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1	7955068	GLCGCRPIHVNKAJ-UHFFFAOYSA-N	389.521	2.798	30	40	GFEB	
C=CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(S(N)(=O)=O)ccc21	100874818	BLUHDRDIUFMBFI-ZZEZOPTASA-N	387.486	2.586	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1	32768331	QDYNSXHWURTQEI-SFHVURJKSA-N	391.471	2.632	30	40	GFEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1	102869335	DPVQYZDQQPCCSW-LFVOPCPISA-N	396.443	2.939	30	40	GFEB	
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccccc1OC	6077300	YLIQETFGXLSUOD-CQSZACIVSA-N	388.493	2.527	30	40	GFEB	
O=S(=O)(N=C1NCN(CC2CCCCCC2)CN1)c1ccc(Cl)cc1	22607997	XACMHOYNBIYTEW-UHFFFAOYSA-N	384.933	2.765	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	3631401	GFXKVGAAFGMNAC-XNAIMREJSA-N	399.443	2.568	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)c1	5409136	OJRHFMQCRIWYRG-SELCWUDQSA-N	384.432	2.580	30	40	GFEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@@H](C#N)C3CC3)cc2)C1	72310813	PVLVZXZMTZJINX-LBTNJELSSA-N	376.478	2.812	30	40	GFEB	
CCOc1ccccc1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2	48535712	WNVXACFAAPECMQ-UHFFFAOYSA-N	377.418	2.940	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)CC)cc1	19886496	SJMFVARXBMKUPX-UHFFFAOYSA-N	387.461	2.616	30	40	GFEB	
CC(=O)C1=C(c2ccc(Br)cc2)N(C(C)=O)n2c(C)nnc2S1	4518279	WVKVJAXHHYZJPL-UHFFFAOYSA-N	393.266	2.897	30	40	GFEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCO)C2=O)cc1	4957309	AQDUEQJLGZIDSF-WXVFVKJXSA-N	399.472	2.648	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)NCc2cccs2)ccc1OCC#N	3282063	LLOGLJNRXXYCSY-FNORWQNLSA-N	386.429	2.532	30	40	GFEB	
COc1ccc(-c2n[nH]c(/N=C(\O)[C@@H]3COc4ccccc4O3)n2)c(OC)c1	58157651	PIOCMBQVORJKBO-INIZCTEOSA-N	382.376	2.917	30	40	GFEB	
C[C@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	69282192	FKEGQAPNTXYUFF-JQWIXIFHSA-N	392.271	2.678	30	40	GFEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC=C)C2=O)cc1OC	409126881	CHXBMOCDNOSVSN-MDWZMJQESA-N	391.221	2.548	30	40	GFEB	
COc1ccc(CN2CCO[C@@H]2c2cn(Cc3cccc(C#N)c3)nn2)cc1	216778515	JZPQCNRDGOSSHJ-OAQYLSRUSA-N	375.432	2.738	30	40	GFEB	
CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCC#N	96193560	LQFFWGFAMJVUKK-UHFFFAOYSA-N	383.408	2.642	30	40	GFEB	
C=CCN1C(=O)CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2	96229982	ACGPENJLQKYDCE-LJQANCHMSA-N	380.485	2.856	30	40	GFEB	
C=CCc1c(OCC(=O)NCc2cccs2)ccc2nc3n(c(=O)c12)CCC3	20745294	VOPFXWMBXAKGCB-UHFFFAOYSA-N	395.484	2.828	30	40	GFEB	
CC(=O)NCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1	101478605	QRTAZZKIZPOVIS-SELCWUDQSA-N	398.846	2.898	30	40	GFEB	
Cc1ccc(/C=C2\Oc3c(ccc4c3CN(CCN3CCOCC3)CO4)C2=O)o1	22935573	CFYLAKZGDACCSB-NDENLUEZSA-N	396.443	2.688	30	40	GFEB	
CCCc1ccc([C@@H](C)N(CC(N)=O)CC(=O)Nc2cccc(C#N)c2)cc1	57991975	IQYUYOCSAMOVPX-MRXNPFEDSA-N	378.476	2.998	30	40	GFEB	
C[C@@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NCC(F)(F)F	12696152	LWMFBGTXNBUVSR-GFCCVEGCSA-N	386.374	2.754	30	40	GFEB	
C=CCc1cc(C(=O)Nc2cccc(-n3cnnn3)c2C)cc(OC)c1OC	9048568	XJOZJNKIYDDZGG-UHFFFAOYSA-N	379.420	2.969	30	40	GFEB	
COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C)CC1	5248637	MFGHHKOQGIFDLJ-UHFFFAOYSA-N	391.475	2.525	30	40	GFEB	
CS[C@@H]1C(C(=O)c2cccc(C)c2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716389	RYJWCEHOLSOCCJ-JLTOFOAXSA-N	389.473	2.659	30	40	GFEB	
Cc1ccc(-n2nc(C)cc2NS(=O)(=O)c2ccc(Cl)c(C#N)c2)nn1	79063307	IGYQVJUNFSVEEZ-UHFFFAOYSA-N	388.840	2.605	30	40	GFEB	
N#CC1(NC(=O)CN2CCC(NC(=O)CCc3ccccc3)CC2)CCCCC1	40120474	QSEXPUABASXIPN-UHFFFAOYSA-N	396.535	2.542	30	40	GFEB	
c1cc(-c2ncc(-c3ccc(OC[C@H]4CO4)cc3)nn2)ccc1OC[C@@H]1CO1	2397283	GYSMXSFAUJIETG-RBUKOAKNSA-N	377.400	2.761	30	40	GFEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2cccc(C(F)(F)F)c2)c1=O	5152410	ATECRRZEKPHIPK-UHFFFAOYSA-N	382.301	2.889	30	40	GFEB	
COc1ccc(/C=C2\Oc3c(ccc(OS(C)(=O)=O)c3C)C2=O)cc1OC	12873824	LDWOXCFDPQPICB-YVLHZVERSA-N	390.413	2.967	30	40	GFEB	biogenic
Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)n1	24752911	YCGBHTBNBHZUDQ-UHFFFAOYSA-N	386.477	2.893	30	40	GFEB	
C=CCOc1c(Br)cc(/C=N\NC(N)=S)cc1Br	33397617	ZCMDNKPGBJDVOR-UUASQNMZSA-N	393.104	2.944	30	40	GFEB	
C=CCN1CCC(NC(=O)CN2C(=O)C(C)(C)c3cc(Cl)ccc32)CC1	96181595	NDMMYENJRXDAOX-UHFFFAOYSA-N	375.900	2.731	30	40	GFEB	
CC(C)Cn1c(=O)[nH]c(=O)c2c(SCC#N)nc(C[C@H]3C[C@H]4CC[C@H]3C4)nc21	107045747	JKBSMXDJLGZSJH-MELADBBJSA-N	399.520	2.730	30	40	GFEB	
COC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218165900	YBGCYVHYDAQSHD-HSALFYBXSA-N	385.441	2.820	30	40	GFEB	
C=CCc1cc(C(=O)Nc2nnc(SCC(=O)OC)s2)ccc1OC	224507337	QYYQPLYSPWPFBY-UHFFFAOYSA-N	379.463	2.793	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	408804069	VLISNGPOWDDBOM-QGOAFFKASA-N	378.384	2.926	30	40	GFEB	
COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)ccc1OCC#N	8749503	TVOGKUOXELWDTM-ONNFQVAWSA-N	394.427	2.961	30	40	GFEB	
CN1/C(=C\C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)C(C)(C)c2ccccc21	16740148	FLDVDWBLSYFQKS-LBODYAPJSA-N	391.479	2.729	30	40	GFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	16741060	RGRZHXZUVXLRCU-KRGDBVFUSA-N	386.926	2.737	30	40	GFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1cccc(F)c1	24679403	OQEYPJAGXYQZGL-UHFFFAOYSA-N	385.443	2.582	30	40	GFEB	
O=S(=O)(N=C1NCN(Cc2ccccc2Cl)CN1)c1ccc(Cl)cc1	30874891	WVMPXSKHCVQPIA-UHFFFAOYSA-N	399.303	2.648	30	40	GFEB	
CS[C@H]1C(C(=O)c2ccccc2C)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716402	GCBCAHAMUUXACH-XCLFUZPHSA-N	389.473	2.659	30	40	GFEB	
COc1ccc(NC(=O)NCC#CCN2CCc3ccccc3C2)c(OC)c1	77197658	XVTHRJALWUPPCG-UHFFFAOYSA-N	379.460	2.887	30	40	GFEB	
CN(C)CC/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1	255188664	KRNSNCABULNGSO-HEHNFIMWSA-N	380.901	2.755	30	40	GFEB	
N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCCOc2ccc(F)cc2)[nH]1	513090557	UKXJZNFNDQJNPE-UHFFFAOYSA-N	383.358	2.645	30	40	GFEB	
CCOC(=O)c1c(N(C)CCCc2n[nH]c(N)c2C#N)nc2ccccc2c1C	79016488	XCYMBUVBYKMQLR-UHFFFAOYSA-N	392.463	2.966	30	40	GFEB	
COc1ccccc1[C@H]1C[C@H]1C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1	107023292	VGFODWDUTHEJOB-HUUCEWRRSA-N	390.848	2.829	30	40	GFEB	
CCCc1nnc2c(=O)n(CC(=O)Nc3cccc(C#N)c3)c3ccccc3n12	57522681	RTMBHOCSISTLSA-UHFFFAOYSA-N	386.415	2.507	30	40	GFEB	
CCc1ccc(NC(=O)CO/N=C(\Nc2ccc(C)cc2)c2nonc2N)cc1	6843721	XHFIAQQJVXBOJC-UHFFFAOYSA-N	394.435	2.952	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C(=O)NC1=S	408903475	YJBBVBIUNHNISI-WOJGMQOQSA-N	390.468	2.779	30	40	GFEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O	409141476	JYJBAXMBMRLFGM-PDGQHHTCSA-N	393.468	2.933	30	40	GFEB	
C=CCN1C[C@@H](C(=O)N2CCC(c3nc4ccccc4cc3N)CC2)CC1=O	12087830	JIOFFQXPSNPKLK-KRWDZBQOSA-N	378.476	2.558	30	40	GFEB	
CCN1CCN(c2ccc(N[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)c(C)c2)CC1	56170272	UODKSPKTMRKXJN-AVRDEDQJSA-N	385.556	2.992	30	40	GFEB	
COc1ccc(N2CCN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cc1	57547976	GLKGLQHNIPAOGT-UHFFFAOYSA-N	384.867	2.981	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(OC)cc2O)nc1	13119196	HULXYYVBZIOKMK-DEDYPNTBSA-N	392.481	2.662	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1	4311210	QWMVLUHWELSTNC-LJQANCHMSA-N	397.427	2.665	30	40	GFEB	biogenic
COc1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	408964802	SIFJNZAYSDROGF-GNYMFXGWSA-N	397.456	2.793	30	40	GFEB	
N#Cc1c2n(c(=O)n(Cc3csc(-c4ccccc4Cl)n3)c1=O)CCC2	8762403	MKEZMJWJUBOBPQ-UHFFFAOYSA-N	384.848	2.653	30	40	GFEB	
C#CCOc1c(CC=C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409401137	AHQBHYOEWHXMEM-CPLUKWAASA-N	390.439	2.577	30	40	GFEB	
N#Cc1ccc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1	77265551	FWAYADPYFOEURZ-MRXNPFEDSA-N	391.349	2.892	30	40	GFEB	biogenic,in-vitro
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)cc1	224864091	FCOCIJHZTARUJU-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
NC(=O)c1cncc(C#CC2(NC(=O)CCCc3ccncc3)CCCCC2)c1	12224651	CJSVSAKSTPOLRA-UHFFFAOYSA-N	390.487	2.769	30	40	GFEB	
N#CC1(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)CCCC1	16167812	OQBHFTXAMBVQJQ-UHFFFAOYSA-N	398.459	2.765	30	40	GFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1	2494223	QNFPHRDQWQCWSA-UHFFFAOYSA-N	388.449	2.562	30	40	GFEB	
C#CCN1CCC(C(=O)N[C@H]2CCOc3ccc(Br)cc32)CC1	58427566	LAIHMNHCOXGGIJ-INIZCTEOSA-N	377.282	2.734	30	40	GFEB	
N#Cc1ccc(N2CCN(C[C@H](O)CO[C@@H]3CCCc4ccccc43)CC2)nc1	60523085	JBNMWNIJZHIMDY-RBBKRZOGSA-N	392.503	2.530	30	40	GFEB	
C[C@@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CF)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	118924161	VEYPPXXPHUXOLG-DZDRLISQSA-N	376.468	2.781	30	40	GFEB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O	6590727	ILNWYYWVGZSTHO-OAQYLSRUSA-N	377.400	2.687	30	40	GFEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OC	16735813	KLWBCOBUKWCQCK-WJDWOHSUSA-N	381.413	2.532	30	40	GFEB	
C=C(CO)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(O)c(OC)cc2-4)O1	31169771	RXNVGWGYXBAVSV-MRXNPFEDSA-N	394.379	2.919	30	40	GFEB	biogenic,in-vitro
COc1ccc(/C(N)=N\OC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)cc1	35671999	UGRVBMSWEZSWEI-UHFFFAOYSA-N	397.475	2.976	30	40	GFEB	
N#C[C@@H](C(=O)[C@H]1CC[C@@H](C(N)=O)O1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1	585123639	SBBDEZDDUZAEQJ-FTHKDCBMSA-N	399.516	2.820	30	40	GFEB	
N#Cc1cnc(SCc2cc3c(cc2Br)OCCO3)nc1N	22034311	XHZJMKNWOYMEFJ-UHFFFAOYSA-N	379.239	2.756	30	40	GFEB	
CC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)Sc1nnnn1-c1ccc(C)cc1	100780328	SCSCRKRDKQUYBU-MNDPQUGUSA-N	397.420	2.986	30	40	GFEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)c1	100553735	RMAXJRQRUJTRPK-VPUWNLJISA-N	390.395	2.874	30	40	GFEB	
Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)Cc3ccccc3)CC2)n1	20405373	TZALWFXUCBVKSU-UHFFFAOYSA-N	384.505	2.612	30	40	GFEB	
N#Cc1ccc(F)c(CN2CCC(NS(=O)(=O)c3cccs3)CC2)c1	32865331	WRGQUOXPEISXMB-UHFFFAOYSA-N	379.482	2.702	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2OC)N2NN=NC2=N1	2486332	ABYAXHZSIMLGJX-KRWDZBQOSA-N	391.387	2.603	30	40	GFEB	
C=CCN1C(=O)[C@@H](CC(=O)O)S/C1=N/N=C/c1ccc(N(CC)CC)cc1	5393307	VMLINIPTNIGPLU-JKDJQWNCSA-N	388.493	2.827	30	40	GFEB	
Cc1cc2oc(=O)cc(Cn3c(=O)c(C#N)cn(C4CC4)c3=O)c2cc1C(C)C	29750206	RKWFNGPUSDPLEE-UHFFFAOYSA-N	391.427	2.803	30	40	GFEB	
C#CC(CC)(CC)NC(=O)CN(C)CC(=O)Nc1ccccc1Br	31206309	PYVXLBWAGPJBHA-UHFFFAOYSA-N	394.313	2.628	30	40	GFEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCN3Cc2ccco2)n(C)c1=O	97993327	XWUZNTXDXGMUQY-UHFFFAOYSA-N	399.495	2.870	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1ccc(OC)cc1)C(=O)O2	100868405	SJNPSQQBJBGHSA-LFIBNONCSA-N	387.413	2.587	30	40	GFEB	
N#C[C@]1(CO)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	252514113	BHNHTDKSYHTJQC-BBWFWOEESA-N	392.274	2.891	30	40	GFEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4c(C)n[nH]c4C)CC3=O)n2)cc1	604418596	CVZUCTAGLWMBDP-UHFFFAOYSA-N	395.488	2.871	30	40	GFEB	
Cc1ccc(S(=O)(=O)O/N=C(\C#N)C(=O)NCc2ccccc2Cl)cc1	1775969112	XZZFOGDLIXJWHG-LTGZKZEYSA-N	391.836	2.550	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccc(F)c2)N2NN=NC2=N1	718980	CCVXAZMTXFNXDA-MRXNPFEDSA-N	379.351	2.734	30	40	GFEB	
C=CCNC(=S)NNc1nc(Nc2ccccc2)nc(N2CCCCC2)n1	4477841	PQIRGFDPVWGRRH-UHFFFAOYSA-N	384.513	2.583	30	40	GFEB	
C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1	5289602	BBAPCFQHBPDLHP-SJKOYZFVSA-N	395.440	2.932	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	32507511	VLEATKIKGWRBMS-SJTPKYKMSA-N	398.525	2.655	30	40	GFEB	
COCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(OC)c(OC)cc21	101035608	FRWARUQCEJDBOM-XDOYNYLZSA-N	397.456	2.979	30	40	GFEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	408740417	KFEMCGZNTSBTIK-LEBHLANCSA-N	382.401	2.670	30	40	GFEB	
COc1cc(OC)cc([C@H](NC(=O)N[C@@H]2CCCC[C@H]2C#N)c2nccn2C)c1	596105843	ZWRHGZXYLRNAIU-KYNGSXCRSA-N	397.479	2.908	30	40	GFEB	
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@H](C#N)C4)c3)n2)cn1	1775937510	XPLZTJWZDBFWDE-LDTOLXSISA-N	383.419	2.536	30	40	GFEB	
C/C(=N/Cc1nnc(C)s1)c1cc2c(=O)n(C)c3ccccc3c2oc1=O	101629715	KPFTUJFGYCIJBX-JMIUGGIZSA-N	380.429	2.814	30	40	GFEB	
C=CCN(Cc1ccccc1F)Cc1nnc2n(C)c(=O)c3ccccc3n12	58182728	RNODPSHNXVHLIG-UHFFFAOYSA-N	377.423	2.909	30	40	GFEB	
CCN1C(=O)C(=C(C)Nc2sc3c(c2C#N)CCC3)C(=O)N(CC)C1=S	6585542	QYKRUIRUZUGZQI-UHFFFAOYSA-N	388.518	2.790	30	40	GFEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2ccc(Oc3ccccc3)cc2)c1=O	31620469	PVYKZQZTXRVDHX-UHFFFAOYSA-N	375.384	2.577	30	40	GFEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[n+]1ccc(C(=O)c2ccccc2)cc1	5156628	HANHQWKMIAPCHJ-UHFFFAOYSA-O	392.391	2.761	30	40	GFEB	
CCN1CCCc2cc(CCNC(=O)C(=O)Nc3ccccc3C#N)ccc21	22732686	QNSQJNRQCQMYHB-UHFFFAOYSA-N	376.460	2.628	30	40	GFEB	
Cn1cc([C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)Cc3ccccc32)cn1	575617886	APOXWOQOPKNTFX-HXUWFJFHSA-N	378.457	2.628	30	40	GFEB	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	795066	QXUMFNSIGIPGJV-UGSOOPFHSA-N	399.399	2.751	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC	803255	PSNHXOKMZPTURG-MRXNPFEDSA-N	387.432	2.804	30	40	GFEB	
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@]2(C)C1=O	3874822	IOSXSVZRTUWBHC-GHVSRTSISA-N	388.460	2.819	30	40	GFEB	in-man
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)cc1OC	17863092	DFLXQHVZXXEBAQ-IBGZPJMESA-N	397.427	2.583	30	40	GFEB	
Cc1ccc(S(=O)(=O)c2ccc(Cn3nc(C)c(C)c(C#N)c3=O)cc2)cc1	32328952	VLCWZWONOVTOGC-UHFFFAOYSA-N	393.468	2.921	30	40	GFEB	
CN1CC[C@@H](COc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306143261	XXJIHAIVCNAEPI-GOSISDBHSA-N	376.460	2.569	30	40	GFEB	
N#Cc1ccccc1OCC(=O)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F	408562908	GRPKCEOHSDGTRU-DYVFJYSZSA-N	381.354	2.966	30	40	GFEB	
Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226053907	DYXRZNLIDIQMAM-UHFFFAOYSA-N	399.472	2.519	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@H]2c2ccccc2)cc1	66088830	OBICKFCNOUKQSD-IBGZPJMESA-N	397.427	2.892	30	40	GFEB	
CC[C@@H](C)/C(O)=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1	95444261	YDOWFAUWEGJGPO-SNVBAGLBSA-N	380.463	2.667	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccco2)o1	1775965459	VKYNMNQTXHVBCT-AWEZNQCLSA-N	399.790	2.853	30	40	GFEB	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	5047644	ZRZNJUXESFHSIO-VYTKZBNOSA-N	378.509	2.885	30	40	GFEB	in-vitro
COc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2CCO)cc1	9329591	LKIHTAAFZPUJHV-PREONFAQSA-N	379.412	2.665	30	40	GFEB	
COc1ccccc1[C@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN(C)C	20219578	MEKQVYINPRXTEY-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
CCO/C(O)=N/c1nnc(SCC(=O)Nc2ccc(OC)c(OC)c2)s1	32891718	PQEMZPUAAVQCNF-UHFFFAOYSA-N	398.466	2.868	30	40	GFEB	
Cc1ccc(C)c(S(=O)(=O)/N=C(\O)c2ccc(N3C(=O)CCC3=O)cc2)c1	40129766	HPOSNVZPZVDELB-UHFFFAOYSA-N	386.429	2.650	30	40	GFEB	
C=CCN(C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1)c1ncccc1C(=O)OC	89919710	CDMYSFMYWYPYDI-OAQYLSRUSA-N	380.400	2.559	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1	100446573	XWDPLNYEMFBGOO-WOOAAIBNSA-N	396.443	2.857	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	250741537	OKTBHSRDPCVERI-NRPMSJGNSA-N	384.567	2.708	30	40	GFEB	
Cn1cc(-c2cncc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)n2)cn1	2087160227	XVANHCBGCLIZHF-UHFFFAOYSA-N	396.458	2.624	30	40	GFEB	
COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	3334882	NOIJNNCZMXKMDO-UHFFFAOYSA-N	381.388	2.651	30	40	GFEB	
C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	6779214	XQKAJMMHHWZEOH-LBPRGKRZSA-N	385.807	2.512	30	40	GFEB	
CCC(=O)N(c1nnc(SCC(=O)NC2(C#N)CCCCC2)s1)C1CC1	8074160	DRBWTEZSABPASL-UHFFFAOYSA-N	393.538	2.878	30	40	GFEB	
CC1(C)NC(=O)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O	36398461	YMBRSBYKRPRNFD-UHFFFAOYSA-N	391.431	2.710	30	40	GFEB	
CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cccc(C#N)c2)CC1	54911924	LHAOFVKFMOGKKL-UHFFFAOYSA-N	376.460	2.517	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1ccc(O)c([N+](=O)[O-])c1	83327191	CPOJWCRVLFEHQU-REZTVBANSA-N	389.165	2.838	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1	408615823	SPMUACBGPMWHKX-MRXNPFEDSA-N	377.444	2.902	30	40	GFEB	
C[C@H](Oc1ccccc1C#N)c1nc(-c2ccnc(N3CCN(C)CC3)c2)no1	596601871	GOAUNGURAYSWBJ-HNNXBMFYSA-N	390.447	2.895	30	40	GFEB	
Cc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1	4291646	QGQVXTHUSIWOIQ-INIZCTEOSA-N	379.460	2.593	30	40	GFEB	
Cc1oc(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)c(C#N)c1C	12925567	KBZPUIPBISRDAL-UHFFFAOYSA-N	396.447	2.763	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccc(O)c([N+](=O)[O-])c1	16384691	CPOJWCRVLFEHQU-IDUWFGFVSA-N	389.165	2.838	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1ccccc1F	2624732	QZUXOUPRPKOMCS-UHFFFAOYSA-N	391.472	2.987	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1	4858872	BKONRQYTUASSNH-QGZVFWFLSA-N	385.493	2.752	30	40	GFEB	
COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1	5578743	AUJVSYVJKPFCDH-UHFFFAOYSA-N	399.472	2.994	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1	9476833	SWEUGLXNWHOYOS-UHFFFAOYSA-N	395.158	2.964	30	40	GFEB	
C=CCN(c1ccc(C(=O)Nc2cccc(C(=O)OC)c2)cc1)S(C)(=O)=O	10296271	BBRRATIIMZRIDC-UHFFFAOYSA-N	388.445	2.678	30	40	GFEB	
COc1ccc(/C=N\N=C2/S[C@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1	13658809	TUXQJGHLHDZSOD-VPKNRAINSA-N	399.428	2.714	30	40	GFEB	
C=CCN(c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)S(C)(=O)=O	14155742	CYAQDDHQOSXCNT-UHFFFAOYSA-N	399.516	2.601	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)c1	19973889	LXXRLNGHZPAFGM-SFHVURJKSA-N	384.432	2.818	30	40	GFEB	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CS	1569996992	YWDBSCORAARPPF-FFICGRQZSA-N	378.534	2.719	30	40	GFEB	
COC(=O)C1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1	7637112	COECYTOCSMOHHG-GFCCVEGCSA-N	375.494	2.568	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O	12374055	NHVWBCRDZQQKFQ-AWEZNQCLSA-N	393.491	2.877	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC)cc2Cl)C(=O)NC1=S	16688180	PORXLMHDOUPFDM-XYOKQWHBSA-N	394.880	2.950	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1	32768333	CDRNJMWTGBLODP-INIZCTEOSA-N	377.444	2.902	30	40	GFEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N[C@H](C)c3ccncc3)c(=O)c21	72335380	QVOUURVNFKEEJI-CQSZACIVSA-N	391.431	2.711	30	40	GFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)o1	1277448	DLKQILOVGCVTCF-ZDUSSCGKSA-N	382.210	2.896	30	40	GFEB	
COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1	34718467	MRALWSUSWVKVPF-UHFFFAOYSA-N	396.516	2.878	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101308982	BXVBMKOFKJDGFX-SYWZAZHRSA-N	396.534	2.733	30	40	GFEB	
O=S(=O)(/N=C(\O)CCS(=O)(=O)C1CCCC1)c1ccc(Cl)cc1	48418122	PGVPNHVIRVXCME-UHFFFAOYSA-N	379.887	2.733	30	40	GFEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(C)C3=O)c2C)cc1	408911710	CKKQUIBUMGAFOK-LDADJPATSA-N	395.484	2.915	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3cc(C(=O)O)ccc3C)C(=O)NC2=S)cc1	408761842	LYUOLEYKAFEOCO-SBUZPKSBSA-N	395.440	2.768	30	40	GFEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)Cn1nc(C)c2ccccc2c1=O	55891391	FTIZFHTZCLQUSY-UHFFFAOYSA-N	377.444	2.928	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC)cc2)cc1	15920058	DRARLJJRKNCLPD-IBGZPJMESA-N	397.427	2.665	30	40	GFEB	
N#Cc1cc(F)c(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Cl	1097268	DVBTXHYTOANGLI-UHFFFAOYSA-N	379.844	2.862	30	40	GFEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1c[nH]c2ccccc12	2093505	ZDAFAQQQUKXZRY-YIQTUUEOSA-N	397.438	2.779	30	40	GFEB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1c[nH]c3ccccc13)C1=C(N2)c2ccccc2C1=O	6239422	VQMUBPWQJUOBRR-INIZCTEOSA-N	396.406	2.720	30	40	GFEB	
C=CCN1C(=O)/C(=C/Nc2ccc(C(=O)OCC)cc2)C(=O)N(CCCC)C1=O	17118163	WXOFQXLYQPVBHW-VKAVYKQESA-N	399.447	2.936	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1	19973881	UNDKJPJEBSGCAJ-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)OC)c2)c1	55723458	CROIMKYWUMIPCC-UHFFFAOYSA-N	376.434	2.686	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101314011	QZDKFNDYVNWCQD-BHQQRDBZSA-N	390.889	2.737	30	40	GFEB	
COC(=O)c1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408537852	XRMPGYIXIPJAOU-AWEZNQCLSA-N	399.790	2.728	30	40	GFEB	
C[C@H](c1ccccc1F)N1CCC[C@@H](N[C@@H](C(N)=O)c2ccc(C#N)cc2)C1=O	580053892	CALUKETYJCMSNR-JSNMRZPZSA-N	394.450	2.566	30	40	GFEB	
C=CCn1c(-c2ccncc2)nn(CN2CCC[C@H](C(=O)OCC)C2)c1=S	3291121	ZJOLTZGIVGSPKC-INIZCTEOSA-N	387.509	2.895	30	40	GFEB	
Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1	5395109	BVGHGZGOVOGANH-KGENOOAVSA-N	391.435	2.603	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCC[C@@H](c3nn(C)c4nccnc34)C2)cc1	12365135	XGZXEGDDIQJQON-MRXNPFEDSA-N	377.448	2.948	30	40	GFEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCCC1	17368339	CJYUGDFLSGENSE-UHFFFAOYSA-N	399.472	2.798	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nc(CN2CCOCC2)cs1	21129142	ZOMYMGWJCBGQTE-UHFFFAOYSA-N	397.460	2.791	30	40	GFEB	
Cc1cc(C)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(C)c1	59514433	JHICTLPVNBHVMQ-HYARGMPZSA-N	395.511	2.680	30	40	GFEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1C[C@@H](CNC(=O)OC(C)(C)C)C[C@H]1C	89920293	QUZFHHKGVIRROM-IXDOHACOSA-N	392.544	2.953	30	40	GFEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	104391806	DLTAOKLFENZPFD-VDWFFLBBSA-N	376.368	2.786	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)OC(C)C)cc2)cc1	409186469	CJPFAXOULCHBCC-UDWIEESQSA-N	390.461	2.638	30	40	GFEB	
COc1ccc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c(OC)c1	14184395	AFHPUUOLBONBND-LJQANCHMSA-N	383.423	2.866	30	40	GFEB	
C#CCOc1ccc(/C=C2\NC(=S)N(CCC)C2=O)cc1Br	3662771	WZANXRMCVNQCMK-RAXLEYEMSA-N	379.279	2.929	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc(N)cc1=O	2801824	ABLMTBBILKOOTG-UHFFFAOYSA-N	399.501	2.866	30	40	GFEB	
CCOC(=O)[C@@]1(C)/C(=N\Nc2ccc(C)cc2)C(=O)C(=O)N1c1ccccc1	4539581	IAGUZWVSDMHBLL-XIBJSWNYSA-N	379.416	2.701	30	40	GFEB	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	4810815	AMRRUHNLIMXIJD-XEKQOVJPSA-N	377.510	2.862	30	40	GFEB	
N#Cc1ccsc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	8071863	LQHPISPDEFNDDA-CQSZACIVSA-N	379.438	2.551	30	40	GFEB	
COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1	10219316	LJGAGTWJEAVNKZ-UHFFFAOYSA-N	376.459	2.529	30	40	GFEB	
CC(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1	12952491	QOPDKNPOFOUKBW-UHFFFAOYSA-N	397.500	2.828	30	40	GFEB	
C#CCOc1cccc(CN2CC[C@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)c1	19014272	YUIALTYQLGDSIR-IBGZPJMESA-N	386.455	2.833	30	40	GFEB	
CCOC(=O)Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O	28114793	ZGRIKAONGXAIFH-SNVBAGLBSA-N	388.836	2.725	30	40	GFEB	
Cc1ccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1C	70922349	UQAPKTFXQJANOP-UHFFFAOYSA-N	384.505	2.765	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1	100795152	ZSHOUTZNZJEENY-HIZMZYMTSA-N	375.222	2.686	30	40	GFEB	
CCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1	409229678	SUEMDVMHTFWCAR-HZHRSRAPSA-N	396.443	2.852	30	40	GFEB	
COc1ccc(C(=O)O[C@H](C)C#N)cc1S(=O)(=O)N(C)Cc1ccccc1	79182859	ONPLTFNNZARCRT-CQSZACIVSA-N	388.445	2.585	30	40	GFEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2cccc3cccnc23)cc1	25458535	JKLIVSXWOPKLQW-UHFFFAOYSA-N	380.429	2.679	30	40	GFEB	
CCCN1CCc2nc(SCC(=O)Nc3cccc(C#N)c3)nc(O)c2C1	67291886	HYAHVCMHYJTNCT-UHFFFAOYSA-N	383.477	2.553	30	40	GFEB	
C/C(=N\N=C1\NC(=O)[C@@H](Cc2ccccc2)S1)[C@H]1Cc2ccccc2C(=O)O1	5546237	LGJFSWITYNCNBC-XBWYWLENSA-N	393.468	2.974	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	6658520	JHZNOVWNYULFDN-IAOFPLEJSA-N	386.926	2.906	30	40	GFEB	
Cc1ccc(-n2c(Sc3ncccc3C#N)nnc2N2CCOCC2)cc1	7988062	DTGBMKMTLYETFJ-UHFFFAOYSA-N	378.461	2.830	30	40	GFEB	
O=C1N/C(=N\N=C/c2ccc([N+](=O)[O-])cc2)S[C@@H]1Cc1ccccc1[N+](=O)[O-]	16771346	KJKDCEGSGMEFMH-YQYFLZKSSA-N	399.388	2.667	30	40	GFEB	
CCOC(=O)C1=C(C)N=C(SCC#N)N[C@H]1c1ccc(OC)cc1OC	408985942	BMWDIWONGBTGRH-INIZCTEOSA-N	375.450	2.798	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	32503265	HBXMJXVKNYOZLZ-WFZARTKASA-N	380.535	2.638	30	40	GFEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	220448358	PSOAQIIKFDMUJA-LBPRGKRZSA-N	393.415	2.824	30	40	GFEB	
O=C(NO)c1cnc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1=O	95920649	FNNKXGWDBVPDKY-UHFFFAOYSA-N	396.247	2.539	30	40	GFEB	in-vitro
O=C(NCC#CCOc1ccc2c(c1)OCO2)C1(c2ccccc2)CCOCC1	90730895	YOJSMGPSISKGPS-UHFFFAOYSA-N	393.439	2.662	30	40	GFEB	
CN(CCC#N)C(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1	5967968	QKBDKFWQZABMMP-UHFFFAOYSA-N	380.271	2.698	30	40	GFEB	
Cc1cc(C)n(-c2ccc(N3CCN(c4ncc(C#N)cc4Cl)CC3)nn2)n1	1889148941	WVGSKVQGRAXBOD-UHFFFAOYSA-N	394.870	2.526	30	40	GFEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)cc1	2371929	VMQYJMVKXKCLLL-AQTBWJFISA-N	391.452	2.939	30	40	GFEB	
COc1ccc(C(=O)Oc2c(Cl)cc(/C=N/NC(N)=S)cc2OC)cc1	2726968	HRLFNGAWUNNBER-AWQFTUOYSA-N	393.852	2.744	30	40	GFEB	
COC(=O)c1ccc(F)c(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1	24919617	PSDLYDFECFMOJP-UHFFFAOYSA-N	395.394	2.715	30	40	GFEB	
COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)NCCC#N)CC2	27353193	HWBNWLAZTFLOST-FQEVSTJZSA-N	385.489	2.743	30	40	GFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	58303972	LNOZGPUTYXZFSI-OAHLLOKOSA-N	390.443	2.832	30	40	GFEB	
CCOc1ccccc1/N=C/[C@@H]1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	4739287	OQHNGIYREJNZLD-VRCTWVPOSA-N	381.388	2.695	30	40	GFEB	
O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18199451	UWBMZTGBZNUIAN-LLVKDONJSA-N	378.215	2.935	30	40	GFEB	
N#CC1CCN(C(=O)[C@@H]2CN(CC3CC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)CC1	1772596009	YOIJPJWUXGHSNK-DYXWJJEUSA-N	383.467	2.979	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	16676160	ZHUNRZLYKAYOQB-KEIUBUJLSA-N	375.222	2.686	30	40	GFEB	
N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	4846995	HSDYGNDLMTVZLT-UHFFFAOYSA-N	399.472	2.750	30	40	GFEB	
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]1CC3=O	104004542	FSMSDFXVPLCDLY-DGQZQYMHSA-N	388.460	2.575	30	40	GFEB	
Cc1c(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C	3328967	SZMBHZYZMQPBGA-HNNXBMFYSA-N	376.416	2.762	30	40	GFEB	
Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(N/N=C/c2c(C)nn(C)c2F)n1	252484936	GKTDBJGDOUDEJO-AERZKKPOSA-N	396.352	2.831	30	40	GFEB	
C=C[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)cn23)n(C)c1=O	5076222	GOXMSJBZENAMIZ-LLVKDONJSA-N	383.839	2.847	30	40	GFEB	
Cc1cccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1	5796251	LDXQHZKMLDCODK-INIZCTEOSA-N	385.423	2.557	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(Cc2ccccc2)CC1	13017229	ODTBUQGAVMEYAN-UHFFFAOYSA-N	392.503	2.577	30	40	GFEB	
COc1ccc(/C=C2\S/C(=N\N=C3\C(=O)Nc4ccccc43)NC2=O)cc1	20813706	YMCSLVIGBLRZOJ-GDNBJRDFSA-N	378.413	2.612	30	40	GFEB	
C#CCCN1CCC(NS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)CC1	72313078	GAQLUWPLJZJPJQ-UHFFFAOYSA-N	378.391	2.611	30	40	GFEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@H](C(Cl)(Cl)Cl)O2)cc1	1702167	XKCUPGHJVMRCQF-MWLCHTKSSA-N	375.657	2.812	30	40	GFEB	
COc1cc([C@H]2CC(=O)Nc3ncnn32)ccc1OCc1ccccc1C#N	6735961	POLYHYJNLQKXPV-MRXNPFEDSA-N	375.388	2.669	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CN2CCC(O)CC2)n(Cc2ccc(F)cc2)c1C	13023759	IGRMLOMJNVBBOF-UHFFFAOYSA-N	384.455	2.559	30	40	GFEB	
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Cn1cnc(C#N)n1	14143557	VMTCLVKKAAHJEV-UHFFFAOYSA-N	381.417	2.694	30	40	GFEB	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c(OC)c1	4275183	UYIVGXGICAOJGP-UHFFFAOYSA-N	385.445	2.794	30	40	GFEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1	106545185	VQZAYVWKDIMVKN-UONOGXRCSA-N	375.425	2.679	30	40	GFEB	
C/N=C1/S/C(=C\c2cc(Br)ccc2OCC(=O)OC)C(=O)N1C	59104864	PHLZWQPUMCLSJM-YGVPPGCGSA-N	399.266	2.533	30	40	GFEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)c1c([nH]c(=O)[nH]c1=O)N2	4948936	LBUROOZUZDUCLS-GFCCVEGCSA-N	378.215	2.935	30	40	GFEB	
O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	16006014	QBABMKIEOWXSFU-UHFFFAOYSA-N	391.880	2.992	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(N(CC)S(C)(=O)=O)cc2)s1	223592257	DGWOFUXMEYDMPO-UHFFFAOYSA-N	398.535	2.854	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC(=O)O)[C@@H]2c2ccccc2F)cc1	19972744	VMIFOPVKOOSDHB-GOSISDBHSA-N	399.374	2.887	30	40	GFEB	
Cc1ccc(S(=O)(=O)/N=C2\C=C(N3CCOCC3)C(=O)c3ccccc32)cc1	18084995	SUPZFSLZXRVZEC-ZBJSNUHESA-N	396.468	2.585	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)c1	20227556	DEPOCNMREGHSDL-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
COc1ccc(F)cc1CN1CCN(CC(=O)Nc2sccc2C#N)CC1	22787628	IGGDGYISSVQGPJ-UHFFFAOYSA-N	388.468	2.524	30	40	GFEB	
C=CCc1ccccc1OCc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)o1	27983922	YICSDVVWANZZPO-HNNXBMFYSA-N	375.446	2.504	30	40	GFEB	
C=CCn1cc(CN2CCc3c(nc4cc(C(C)(C)C)nn4c3O)C2)c(C)n1	72339332	PFKWOZCKYMMZGV-UHFFFAOYSA-N	380.496	2.982	30	40	GFEB	
C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(Cc2ccccc2)S3(=O)=O)cc1	225948018	HHVZWNXPLRWLOG-DYESRHJHSA-N	398.484	2.794	30	40	GFEB	
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	226035500	QITGHVWQSHGKQI-UHFFFAOYSA-N	399.472	2.510	30	40	GFEB	
Cn1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)c(-c2ccco2)n1	596693013	DOFQNOLVWZUXQA-UHFFFAOYSA-N	389.459	2.900	30	40	GFEB	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@@H](OC=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]21C	1576669	YWAFSTAPSPQVPP-YOUFYPILSA-N	376.449	2.652	30	40	GFEB	
C=CCn1cnn(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)c1=S	25490571	CHPVNUNMTASRSZ-UHFFFAOYSA-N	383.477	2.762	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C(=O)NC1=S	4544547	NMJUIMIBTRQWBA-RVDMUPIBSA-N	396.424	2.546	30	40	GFEB	
N#Cc1ccc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1	4738931	BQRZXTOJWGGFQI-UHFFFAOYSA-N	380.423	2.765	30	40	GFEB	
Cc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20673780	LBRDBBDSOPPWBX-KRWDZBQOSA-N	391.475	2.768	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)NC1=S	408903127	UUEJDIYLHZDCRN-KPKJPENVSA-N	394.880	2.949	30	40	GFEB	
CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@](O)(C[C@@H](C)[S@](=O)CC)CC1=O	642772047	HCOUNBHCRODVOL-STEOJTSQSA-N	391.917	2.975	30	40	GFEB	
Cc1cc(C#N)ccc1S(=O)(=O)Nc1c(C)nn(C)c1Oc1cccnc1	78869547	PQVBIJWOEVDWGG-UHFFFAOYSA-N	383.433	2.897	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C[C@@H]2C=CC[C@@H]12	7932489	WRWBGCBVPYSDAY-YHRORPSNSA-N	378.454	2.989	30	40	GFEB	
N#CCCN(C(=O)CN1CCC[C@@H]1c1nnc2ccccn12)c1ccccc1F	58061762	KUTVNJRVUUEJQJ-GOSISDBHSA-N	392.438	2.952	30	40	GFEB	
N=C(N/N=C\c1cc(Cl)ccc1O)C(=N)N/N=C/c1cc(Cl)ccc1O	104369039	LMUZAXCSJWRMCK-OXGXFOOWSA-N	393.234	2.906	30	40	GFEB	
Cc1ccc(NC(=O)[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N/O)cc1C	103014809	LKAMYLCSGPMDKS-SPJFCROGSA-N	379.416	2.879	30	40	GFEB	
CCN(CC)CCOc1ccccc1CNS(=O)(=O)c1ccc(C#N)cc1	46035699	XVSKEBZOYCQWOP-UHFFFAOYSA-N	387.505	2.757	30	40	GFEB	
Cc1cccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c1	3360770	FSKJARRNPAQASN-JXMROGBWSA-N	398.381	2.834	30	40	GFEB	
Cc1c(/C=N/c2ccc3c(c2)C(=O)NC3=O)c(=O)n2c([nH]c3ccccc32)c1C#N	1505840520	KMEUNUJWFDHJEU-YSURURNPSA-N	395.378	2.595	30	40	GFEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1OCC	409137313	WYSCYJIUIDKFKX-MDWZMJQESA-N	395.820	2.872	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32505177	IEKZBOHBILMZTK-KBUSKATCSA-N	379.290	2.615	30	40	GFEB	
N#Cc1ccccc1NC(=O)CCN1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1	584776632	JUCCXIPOJARQIZ-CALCHBBNSA-N	385.370	2.689	30	40	GFEB	
N#Cc1c(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)sc2c1CCC2	10423004	SBMWTDBYCAIOPR-UHFFFAOYSA-N	384.392	2.703	30	40	GFEB	
Cc1c(/N=C/c2cc(C(=O)O)cc3c2OCOC3)c(=O)n(-c2ccccc2)n1C	1063641	QEBQJLWDNRMSGG-LSHDLFTRSA-N	393.399	2.800	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)cn23)n(C)c1=O	4386473	VGKOKGOGGJTIDN-UHFFFAOYSA-N	383.839	2.677	30	40	GFEB	
O=[N+]([O-])c1ccc(Br)c(-c2ccc(/C=N/Nc3nnn[nH]3)o2)c1	5568373	MTUAOCYVPCPMGN-MKMNVTDBSA-N	378.146	2.576	30	40	GFEB	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=S)N1CCCCCC1	6227706	MXOMFUADPQSJDP-UHFFFAOYSA-N	381.299	2.856	30	40	GFEB	
C=CCN(CC(=O)Nc1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1	8748462	WTNDNMKBCZWFKJ-UHFFFAOYSA-N	390.461	2.519	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(CCCC)cc2)n(C)c1=O	12532161	UEUNBDDIUQNLOU-UHFFFAOYSA-N	393.491	2.967	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1F	13692364	JHWNORKLIVZHBP-IBGZPJMESA-N	398.434	2.974	30	40	GFEB	
CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(Cl)=C(Cl)C1=O	15357181	SCVKCORZVCAPSS-MHWRWJLKSA-N	375.189	2.943	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1	20488670	QOJIVBQBNLNMPN-UHFFFAOYSA-N	377.444	2.977	30	40	GFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1	104224655	GNFFUVUHOXLDLM-GHNGSUTGSA-N	384.432	2.662	30	40	GFEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1	225924349	XOKPFMQSFFFYNU-UHFFFAOYSA-N	387.538	2.881	30	40	GFEB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OCC#N	408819993	SLZLQWMVVZQYJY-UHFFFAOYSA-N	384.432	2.950	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c1	5799882	CIVOGRVVOIPTCO-LFVOPCPISA-N	380.444	2.679	30	40	GFEB	
CCNC(=S)N/N=C/c1cccc(OC)c1OCc1cccc(C(=O)O)c1	6594461	SPYJAYDZQOLALU-SRZZPIQSSA-N	387.461	2.790	30	40	GFEB	
Cc1ccc(C/N=C2\NC(=O)[C@H](CC(=O)NCCc3ccccc3)S2)cc1	18100726	JXFPNHRGKZSRON-SFHVURJKSA-N	381.501	2.832	30	40	GFEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCC(=O)O	409037219	MELOKUSXALIBSX-SQFVCTCFSA-N	392.227	2.873	30	40	GFEB	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	795067	QXUMFNSIGIPGJV-SCLBCKFNSA-N	399.399	2.751	30	40	GFEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3876158	FAOZLTXFLGPHNG-PESIIREASA-N	376.468	2.923	30	40	GFEB	in-vitro
CCOC(=O)[C@]1(C)/C(=N/Nc2ccccc2)C(=O)C(=O)N1c1ccc(F)cc1	4602584	IGDQTFORXYTTIR-UZXYXVAJSA-N	383.379	2.531	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)c(OC)c1	5409036	IQLYGBOILXWPLM-LJQANCHMSA-N	397.427	2.583	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccncc1	7238793	LRIYOBJYHPLPRR-CPNJWEJPSA-N	391.453	2.856	30	40	GFEB	
C=CCn1c(SCC2=NNC(=O)c3ccccc3O2)nnc1-c1ccncc1	9145518	OWKMAJMIVQGHKL-UHFFFAOYSA-N	392.444	2.754	30	40	GFEB	
N#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	9323792	AIIKWJSXUUTSGQ-PTNGSMBKSA-N	381.775	2.909	30	40	GFEB	
Cc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	12882948	ZDCQICZPTXUJEJ-UHFFFAOYSA-N	391.475	2.575	30	40	GFEB	
COc1ccc(CCN/C(N)=N\S(=O)(=O)c2ccc3ccccc3c2)cc1	13116716	DRNPIMYAKQRAGV-UHFFFAOYSA-N	383.473	2.684	30	40	GFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	16741058	RGRZHXZUVXLRCU-HJUNTIBCSA-N	386.926	2.737	30	40	GFEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	16741169	HKBKVSFWIVCCMZ-XRNNBIEOSA-N	392.424	2.717	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1C	19570997	NROOYYLBVBOKDK-IBGZPJMESA-N	395.459	2.539	30	40	GFEB	biogenic
Cc1ccc(Nc2nc3nonc3nc2N/N=C2\C(=O)Nc3ccccc32)cc1	4182341	SNQXHFYLPZIQDI-UHFFFAOYSA-N	386.375	2.833	30	40	GFEB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	16622390	MSKYKLTYBUMEAB-QGZVFWFLSA-N	388.836	2.679	30	40	GFEB	
N#Cc1ccc(CN2CCN(Cc3nc(N)c4ccccc4n3)CC2)c(F)c1	22821473	UQUYSNWTWHWBQY-UHFFFAOYSA-N	376.439	2.541	30	40	GFEB	
CCCOC(=O)c1ccc(S(=O)(=O)Nc2nn(C(C)(C)C)cc2C#N)cc1	79020034	JTGUTSAXFYVNTE-UHFFFAOYSA-N	390.465	2.877	30	40	GFEB	
C=CCN(C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1nc2c(s1)CCCC2	101221148	UTHGEYRAHHYLKA-ZIAGYGMSSA-N	387.505	2.716	30	40	GFEB	
COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccco2)C(C#N)(C#N)[C@@H]1c1ccco1	103674183	NMMIFVVJLCKHHO-CWRNSKLLSA-N	396.355	2.561	30	40	GFEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(Br)c1O	3582333	XBKCXCSUIVZDQO-MBVDDHJVSA-N	395.205	2.782	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cccnc1	4384691	ZNGVTFUBTGJBCX-UHFFFAOYSA-N	395.444	2.955	30	40	GFEB	
COc1ccc(OC)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1	5317837	AEDQJBAGCSXHMN-UHFFFAOYSA-N	382.372	2.596	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccnc1	6136145	CRWWTYATKQGBBE-GOSISDBHSA-N	382.416	2.705	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1	7709167	ZVOOVGMKDSQICZ-UHFFFAOYSA-N	399.472	2.530	30	40	GFEB	
COc1cc(/C(O)=N/c2ccccc2NS(C)(=O)=O)cc(OC)c1OC	12544778	HWQIFBLDRUMUPA-UHFFFAOYSA-N	380.422	2.720	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2cc3ccccc3o2)c1	12998193	WUHNTEZNFDYOSI-CQSZACIVSA-N	382.441	2.835	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	32503177	VPVTYRWPIJOFGC-SMXHQDLGSA-N	380.535	2.782	30	40	GFEB	
C[C@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	69284058	FCSVRZGTVFGZSB-WDEREUQCSA-N	392.271	2.678	30	40	GFEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)c1occc1COc1ccccc1	95348781	WFGYLPUVIRDSAP-UHFFFAOYSA-N	379.420	2.740	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(C)cc3[N+](=O)[O-])C(=O)NC2=S)cc1	100200075	JHWCAJAXNVXCIF-DGURAOSJSA-N	396.428	2.978	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1	102931344	NWANGTSSIXXQFT-WOOAAIBNSA-N	397.427	2.772	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)NC[C@@H]1CCN(c2ccccc2)C1	24816668	UTUWFMOWWQBOLL-SFHVURJKSA-N	379.460	2.978	30	40	GFEB	
Cc1ccsc1[C@@H]1c2c(nc(N3CCC(C)CC3)[nH]c2=O)NC(=O)[C@@H]1C#N	102402374	PMNLXZWHNWMYHU-OLZOCXBDSA-N	383.477	2.600	30	40	GFEB	
CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1ccccc1	3947323	HUAMDKXFGZVKIS-CIAFOILYSA-N	379.420	2.897	30	40	GFEB	
N#CCCN(Cc1ccco1)C(=O)CNC(=O)c1cccc(Br)c1	98078323	DXUSPNVWCMWYFM-UHFFFAOYSA-N	390.237	2.714	30	40	GFEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1Cc1ccccc1	67240329	LRTOYEPSQGIMFV-UHFFFAOYSA-N	392.444	2.943	30	40	GFEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NC1CCCC1	409342232	AWWSXXAJEHVAHD-UHFFFAOYSA-N	399.520	2.545	30	40	GFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Cl	408814514	PMBBTXBVWBAMIZ-XNTDXEJSSA-N	396.786	2.724	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@H](c3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245227213	GEXPSGXEDGPCSY-RUFWAXPRSA-N	392.499	2.858	30	40	GFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1	19973418	HJNDNBZKQLUTKI-KRWDZBQOSA-N	384.363	2.664	30	40	GFEB	
CC(C)CNC(=O)c1cc2c(CNC(=O)C3(C#N)CCCC3)nn(C)c2s1	1565546577	HJWVTPKSVJFDPZ-UHFFFAOYSA-N	387.509	2.721	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O	4249481	ZCHPNUFNQHQBGM-LBPRGKRZSA-N	399.882	2.832	30	40	GFEB	
COC(=O)/C=C1\S/C(=N\Nc2nc(C)cc(C)n2)N(c2ccccc2)C1=O	7636124	PWNSRJWCCFCGGK-DDJYZJNBSA-N	383.433	2.613	30	40	GFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1	102556845	AQDBAHKXYMQJQQ-WOOAAIBNSA-N	394.427	2.715	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccsc1)C1=C(N2)c2ccccc2C1=O	3646501	QJBOMZOIIABAFM-CYBMUJFWSA-N	377.425	2.783	30	40	GFEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199539	DCOSVRILDKMGGI-BZNIZROVSA-N	393.374	2.754	30	40	GFEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@@]2(O)[C@@H](OC)O1	230148925	GOQQRZOTZSUDEC-IEZRLLEBSA-N	396.867	2.548	30	40	GFEB	biogenic,in-vitro
C/C(=N\OCC(=O)N[C@H]1CCCC[C@H]1O)c1ccc(Br)s1	585079482	AVRSRJDPKCCWIY-KLNOBULSSA-N	375.288	2.671	30	40	GFEB	
COc1ccc(CCN2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)cc1OC	36077514	JZGHXWKWEBWVDC-UHFFFAOYSA-N	392.459	2.643	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)C1CCN(c2ccc3nncn3n2)CC1	30559288	MEYSBXGPTOCRTC-UHFFFAOYSA-N	382.493	2.617	30	40	GFEB	
Cc1nn(C)c(C)c1C(=O)C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C	32789066	PLFIJZVDNKILPQ-WQRHYEAKSA-N	395.459	2.643	30	40	GFEB	
C=CCOc1c(Br)cc(CNc2nnnn2CC=C)cc1OC	7602242	STHCBOUVIMHFCB-UHFFFAOYSA-N	380.246	2.807	30	40	GFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317069	WENNASPSOBCTJD-BSMWSGRKSA-N	392.546	2.823	30	40	GFEB	
CC(=O)N1CCc2cc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)ccc21	14522092	YHRKQAHLRHUOJM-UHFFFAOYSA-N	389.459	2.717	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@@H]1C[C@H]31	222322014	WENBHONYSBZUPR-QBYFIZMKSA-N	387.233	2.542	30	40	GFEB	
O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc2c3c(cccc13)CC2	226861948	AQJQECDBOSMGKC-UHFFFAOYSA-N	379.393	2.855	30	40	GFEB	
COCCN1C(=O)[C@@H]2C[C@@H](CN2Cc2ccc(C#N)cc2)Oc2ccccc21	96111935	QEZOCHMHJWIABR-ICSRJNTNSA-N	377.444	2.573	30	40	GFEB	biogenic,in-vitro
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N[C@@H](C)c3ccccn3)c(=O)c21	12145134	DYKMKAZIFODGHE-AWEZNQCLSA-N	391.431	2.711	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NCc1ccc([C@H](O)c2ccco2)s1	206686961	IJHKMIKCMUKERA-QGZVFWFLSA-N	381.413	2.549	30	40	GFEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2ccccc21	100874269	NPIGERVDWXMKOD-MRCUWXFGSA-N	377.425	2.612	30	40	GFEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(S(=O)(=O)N3CCCC3)cc2)c1	2133537	BSPUTPCDIYKLEV-LDADJPATSA-N	375.406	2.836	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nc1	5166974	IWFTVMBUCYERHE-CPNJWEJPSA-N	391.453	2.856	30	40	GFEB	
CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(C)C1(C#N)CCCCC1	7017654	BFNHSWJTTISKQH-UHFFFAOYSA-N	376.888	2.895	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br	8783386	SWOPMGRNUGVZFT-ZDUSSCGKSA-N	378.222	2.913	30	40	GFEB	
C[C@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	69282501	IJPNKKDZSCZQBA-DTWKUNHWSA-N	398.300	2.740	30	40	GFEB	
COc1ccc2c3c1O[C@]1(C)C(=O)C=C[C@@]4(Br)[C@@H](C2)N(C)CC[C@@]314	100393728	PCGGWLLGERNERR-BYNBJNPRSA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
CC#CCN(Cc1ccccc1)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	257312835	UPTNAYHWYWUPQM-VXKWHMMOSA-N	378.472	2.894	30	40	GFEB	
Cc1cc(C#N)ccc1S(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1	265840860	DICDABNRIWITQW-UHFFFAOYSA-N	384.457	2.674	30	40	GFEB	
CC(C)NC(=O)c1cnn2c1C[C@H](CNc1snc(Cl)c1C#N)CC2	583622909	DIJWWPUHHVWKJN-SNVBAGLBSA-N	378.889	2.677	30	40	GFEB	
C/C(=N\OCC(=O)N[C@H]1CCCC[C@@H]1O)c1ccc(Br)s1	585079485	AVRSRJDPKCCWIY-WRKDVHLXSA-N	375.288	2.671	30	40	GFEB	
C=CCNC(=O)NC(=O)COC(=O)c1oc2ccc(Br)cc2c1C	3518374	GFICVBFWUXXMHJ-UHFFFAOYSA-N	395.209	2.672	30	40	GFEB	
C#CCOc1c(Br)cc(C(=S)N2CCOCC2)cc1OCC	6350929	XCRVYWPCJFCRSR-UHFFFAOYSA-N	384.295	2.868	30	40	GFEB	
Cc1ccc(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1	31584408	HBFPNFSAEUBJQW-UHFFFAOYSA-N	395.488	2.546	30	40	GFEB	
Cc1cc(N(CCC#N)C(=O)CSc2nc(N)cc(N)n2)ccc1Cl	31820307	OQQRBTLOXUDVTG-UHFFFAOYSA-N	376.873	2.642	30	40	GFEB	
CC(C)O[C@@H]1Oc2ccccc2C(=O)[C@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137903	ZPHGTDGBDGTTPF-AGJWPYNWSA-N	388.445	2.679	30	40	GFEB	
CN(CCC#N)C(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	13682253	KAXZHGXQJUOYFU-UHFFFAOYSA-N	378.384	2.916	30	40	GFEB	biogenic
CCN(CC)C(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CCCCC2	15484730	CRTOXOSPADMKOS-UHFFFAOYSA-N	376.526	2.627	30	40	GFEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	16741172	HKBKVSFWIVCCMZ-DLUYNBLVSA-N	392.424	2.717	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)/N=c2/[nH]c(-c3ccc4c(c3)OCCO4)cs2)c1	28249009	BMRKMYPWCZBKJP-UHFFFAOYSA-N	399.453	2.676	30	40	GFEB	
COc1cc(/C=N/Nc2ccc(Cl)nn2)ccc1OCC(=O)N1CCCC1	5603220	YTCZGWQKMTWCGM-RGVLZGJSSA-N	389.843	2.586	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccn2)cc1	19972718	IESQBLAARYTMMD-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21	25077062	KJNBUOUDEJNQCJ-QGZVFWFLSA-N	378.432	2.718	30	40	GFEB	
CCc1cc2oc(=O)cc(Cn3cc(C(=O)OC)cc(C#N)c3=O)c2cc1Cl	42726367	NJUFLWSOWDYASW-UHFFFAOYSA-N	398.802	2.877	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(OC)c1OC	44902323	HAGZNFFEFWGAMU-KRWDZBQOSA-N	383.404	2.709	30	40	GFEB	
CCOc1ccc([C@@H]2[C@@H](Oc3cccc(C#N)c3)C(=O)N2CCOC)cc1OC	58202299	VCRCUBDTSVDKID-NHCUHLMSSA-N	396.443	2.943	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	226669188	LITUUQLAJMCTDO-VMIIJCBJSA-N	380.444	2.871	30	40	GFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@H]1C=C[C@H]2C12CC2	408723011	KSRSRSRPHHMVCL-VJEAXIKISA-N	387.233	2.686	30	40	GFEB	
NC(=O)COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409400720	APJABLKHCUJASA-UHFFFAOYSA-N	398.422	2.810	30	40	GFEB	
COC(=O)[C@@H](C)n1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409408468	QURSZVTUNJXCIV-AFGWGNBWSA-N	391.427	2.516	30	40	GFEB	
Cc1cc(OC2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)cc(=O)n1C	585326507	QQBAXGHAGSHBLB-UHFFFAOYSA-N	379.460	2.568	30	40	GFEB	
O=C(/C=N/OCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1F	79020944	XYTBCXGDFUDTMG-SSDVNMTOSA-N	387.342	2.592	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C#N)n2C)c1	103982086	GPWGDBDTBLGJBQ-LBPRGKRZSA-N	379.511	2.517	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(OC)c(OC)c2)cc1	6196222	LWJRKOSPRAXJRX-SFHVURJKSA-N	383.400	2.968	30	40	GFEB	
COCCCN1C(=O)[C@@H](Oc2ccc(C#N)cc2)[C@H]1c1cccc2c1OCCO2	58154822	RQWFIPMVTKDAQY-CTNGQTDRSA-N	394.427	2.697	30	40	GFEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cccc(C#N)c1	3491714	BTOSZAJWQQVKQA-UHFFFAOYSA-N	380.433	2.582	30	40	GFEB	
Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc([N+](=O)[O-])ccc3C)C2=O)cc1	408534869	MTGDLTXGDUHGFE-OAHLLOKOSA-N	380.360	2.813	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O	8886721	OKMJZKWVRBORKI-JOCHJYFZSA-N	377.444	2.807	30	40	GFEB	
C#CCN(C[C@@H]1CCCO1)C(=O)NCCc1ccc(-c2nc(CC)no2)cc1	72268262	QDZANWJTNZEVCU-SFHVURJKSA-N	382.464	2.665	30	40	GFEB	
COc1cc(C#N)ccc1OCC(=O)N1CCC(C(=O)c2ccc(O)cc2)CC1	83923612	FQMJQTPAORFAOO-UHFFFAOYSA-N	394.427	2.773	30	40	GFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCCN1CCCCC1	20112036	GNGIVEBRQHHLDI-NBIPDHRESA-N	376.541	2.589	30	40	GFEB	biogenic
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CC2)n(Cc2ccco2)c1C	9155637	SGHXFOAVBAETAU-UHFFFAOYSA-N	397.464	2.670	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cs1	10071843	SILPZBIEUOQODX-UHFFFAOYSA-N	380.357	2.584	30	40	GFEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	16741086	QVAQNUNLCFAXHT-MLXUZTMQSA-N	392.424	2.717	30	40	GFEB	
C[C@H]1CN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)C[C@@H](C)O1	19497362	MROCYMCMLGPOLN-HDICACEKSA-N	386.455	2.917	30	40	GFEB	
N#Cc1ccccc1CSCCNC(=O)COc1ccc2c(c1)CCC(=O)N2	32905749	LTMOGAWFMAHAIM-UHFFFAOYSA-N	395.484	2.871	30	40	GFEB	
COC(=O)c1oc(CO/N=C(/N)c2ccc(OC(F)F)c(OC)c2)cc1C	59852724	XHQCQBOXYIYYCR-UHFFFAOYSA-N	384.335	2.822	30	40	GFEB	
COc1ccccc1OCC#CCNC(=O)c1cc(-c2ccccc2)nn1C	90610342	OSLXGCIMWVVZLZ-UHFFFAOYSA-N	375.428	2.908	30	40	GFEB	
CC(C)(C)OC(=O)NC/C(N)=N/OC(=O)c1cc(F)ccc1C(F)(F)F	96179333	YOPGASYXAPSNFT-UHFFFAOYSA-N	379.310	2.798	30	40	GFEB	
COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCc1ccccc1	97940140	ALQHUCVCJKOJCB-XYOKQWHBSA-N	381.384	2.895	30	40	GFEB	
CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3cccnc23)OC1(C)C	206022692	QEKMQNFQUFRDHS-UHFFFAOYSA-N	384.266	2.573	30	40	GFEB	
C=CCNC(=O)c1ccc(OC)c(CN(c2ccc(F)cc2)S(C)(=O)=O)c1	224755079	WTIDTEFVKWNMGX-UHFFFAOYSA-N	392.452	2.716	30	40	GFEB	
Cc1cc(S(=O)(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)ccc1F	1775969449	SBLSYNTZDZMRDK-INIZCTEOSA-N	389.452	2.881	30	40	GFEB	
COCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O	3222601	IIIOUDBIOJLCPB-UHFFFAOYSA-N	394.456	2.645	30	40	GFEB	
CCOC(=O)[C@@]1(C)/C(=N/Nc2ccccc2)C(=O)C(=O)N1c1ccc(F)cc1	4602585	IGDQTFORXYTTIR-YYTOJMEDSA-N	383.379	2.531	30	40	GFEB	
CN1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(C#N)cc2)CC1	5200863	XSJZCGRZADGTBJ-UHFFFAOYSA-N	384.867	2.981	30	40	GFEB	
COc1ccccc1/C=N/NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O	5214055	XOTATLXYDQOPFC-FYJGNVAPSA-N	395.488	2.814	30	40	GFEB	
COCc1cc(C)nc(SCC(=O)Nc2ncc([N+](=O)[O-])s2)c1C#N	10231438	AEPMWKCBMJLNEU-UHFFFAOYSA-N	379.423	2.504	30	40	GFEB	
C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1cccc(Cl)c1	23617523	GWIQFEXNNGAZQY-CYBMUJFWSA-N	391.880	2.855	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1	33936374	MFSLNGSLIJGFAN-NJAPINKUSA-N	383.444	2.863	30	40	GFEB	
N#Cc1c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)sc2c1CCC2	57994013	HGVDECJDUBXSML-LLVKDONJSA-N	395.440	2.829	30	40	GFEB	
CCCCCCCn1c(CN2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C	96021411	SLQFQMJCRXCPGP-MRXNPFEDSA-N	389.544	2.779	30	40	GFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc1	102879395	YCFYJXBRNPPIBT-HVESIFNPSA-N	387.819	2.763	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(N(C)S(C)(=O)=O)c2)s1	222987386	BFTGLFCOABQWGT-UHFFFAOYSA-N	398.535	2.773	30	40	GFEB	
Cc1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cccc1C(=O)O	409248865	HKUGOXYTJCBTGX-LPYMAVHISA-N	382.416	2.681	30	40	GFEB	
C#CCOc1c(Br)cc(/C=N/N2C(=O)CSC2=S)cc1OC	409338857	PNOTVLJDFSDPMT-FRKPEAEDSA-N	399.291	2.664	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2	5252834	GOFNGDHOBXNYIS-UHFFFAOYSA-N	388.427	2.825	30	40	GFEB	
N#C[C@@H]1CCCCOCCOCCOCCOCCOCCCCCC1=O	5566697	WFGWLIQLDDANDC-IBGZPJMESA-N	385.501	2.523	30	40	GFEB	
C[C@H](/C(O)=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1	95447836	ZZODYGZUZFBLJC-CQSZACIVSA-N	391.449	2.902	30	40	GFEB	
COc1ccc(CCn2c(=N)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1	101046807	GPZLIPYKFBOGPO-UHFFFAOYSA-N	385.427	2.560	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	101318817	QWCCGBHHZIKEIW-WMEZAZGNSA-N	396.534	2.733	30	40	GFEB	
CC1(C)OB(c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)OC1(C)C	504759517	CEKIGIMAICWTOY-UHFFFAOYSA-N	384.266	2.573	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@H]3COCCN3c3ccnc(C#N)n3)c2C)c1	563426691	JAEQHEUVDFYOAI-GOSISDBHSA-N	390.447	2.737	30	40	GFEB	
Cc1c(C#N)c(SCc2ccc(S(=O)(=O)N(C)C)o2)nc2c1CCC2	42153414	HQGDLTYKEYGSFN-UHFFFAOYSA-N	377.491	2.886	30	40	GFEB	
C#CCOc1ccc(NC(=O)C(=O)N2CCC[C@H]2Cn2ccnc2C(C)C)cc1	72286692	FHFKQSSQZVIFMK-SFHVURJKSA-N	394.475	2.648	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101299917	RJKGYQQLAYFKFC-WMEZAZGNSA-N	395.550	2.544	30	40	GFEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc([N+](=O)[O-])c1O	20195810	LFGYDHCOABJYOQ-RGVLZGJSSA-N	375.381	2.840	30	40	GFEB	
Cc1nn(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c(C)c1[N+](=O)[O-]	8327015	JSABGBGNHXSAKD-UHFFFAOYSA-N	396.407	2.978	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(CN2CCOCC2)c1	20462034	ZDLVVCYJUSFOPC-UHFFFAOYSA-N	379.460	2.687	30	40	GFEB	
CC(=O)[C@H]1[C@@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Cl)ccc3N12	4710469	DLACZKJZAFQYSH-BNDYYXHWSA-N	392.846	2.687	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408529778	DDBMLIAPUYDBNS-CYBMUJFWSA-N	396.359	2.513	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639517	SWJIJXVZIGRTTI-HJUNTIBCSA-N	386.926	2.988	30	40	GFEB	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]21C	73371761	YWAFSTAPSPQVPP-VNYTWHDVSA-N	376.449	2.652	30	40	GFEB	biogenic
Cc1sc2nc(C)n(NC3=CC(=O)C=CC3=O)c(=O)c2c1-c1ccccc1	101542734	CEMDTHFYBKKKPW-UHFFFAOYSA-N	377.425	2.877	30	40	GFEB	
C#CCN1CCC(C(=O)N[C@@H]2CCOc3ccc(Br)cc32)CC1	58427563	LAIHMNHCOXGGIJ-MRXNPFEDSA-N	377.282	2.734	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5374861	ZREFLFANULKGAP-WWTZIWLLSA-N	386.926	2.988	30	40	GFEB	
N#Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F	408562823	DPOKKIDMGYAGKX-GOSISDBHSA-N	389.333	2.825	30	40	GFEB	
N#Cc1c(F)cccc1NCCNS(=O)(=O)c1ccc(Br)cc1	32934556	FENZDYHMHAVKSN-UHFFFAOYSA-N	398.257	2.850	30	40	GFEB	
COC(=O)c1nc(O)c(C#N)c(C(=O)OC)c1C(=O)c1ccc2ccccc2c1	4395417	RPERVWGWEJIIRR-UHFFFAOYSA-N	390.351	2.616	30	40	GFEB	
CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCC#N	6402487	YYVYEYHCJIKJSH-XFFZJAGNSA-N	382.239	2.889	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	23738958	GXTSITDHBXEHSX-UHFFFAOYSA-N	376.503	2.899	30	40	GFEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639121	RFCRSZOUEOLKBI-PTTFWAKNSA-N	390.889	2.881	30	40	GFEB	
CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(N2CCCC2=O)cc1	52782277	UADAQUUKBHSNLO-UHFFFAOYSA-N	386.429	2.851	30	40	GFEB	
C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)N2CCCCCCC2)cc1	55863295	OHSRUQWKNMQLAG-UHFFFAOYSA-N	379.526	2.698	30	40	GFEB	
CC1=CC(=O)C(Br)=C(C)/C1=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1	101028348	PYAWTNGKGVAOQJ-JQIJEIRASA-N	399.222	2.922	30	40	GFEB	
N#C[C@@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	225641403	GJNNXLZMMRFATR-FGTMMUONSA-N	389.816	2.717	30	40	GFEB	
C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	226278119	JINDCLBPPPHRCT-UHFFFAOYSA-N	385.386	2.672	30	40	GFEB	
CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	408929868	PBNSPUAGJSVIMW-VTKQNTJFSA-N	398.868	2.822	30	40	GFEB	
C=CCn1c(S[C@@H](C)C(=O)NC2CC2)nnc1[C@H]1COc2ccccc2O1	6910589	COFCLQQRPVZMFG-BLLLJJGKSA-N	386.477	2.736	30	40	GFEB	
COc1cn(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N	7600298	KVFHHIZSHMMZRB-AWEZNQCLSA-N	390.399	2.937	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@H]2C)n(C[C@@H]2CCCO2)c1C	57270869	XQTMARGLDPGOEW-MSOLQXFVSA-N	395.507	2.972	30	40	GFEB	
C=C(Br)CNC(=O)NCCCN1CCN(C)C[C@H]1c1ccccc1	58424723	IUDZSXVAMZLXQU-KRWDZBQOSA-N	395.345	2.573	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC	107676893	QTAJUSQZWXQMKH-LFIBNONCSA-N	396.399	2.905	30	40	GFEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCCCN1CCC(C)CC1	12927905	UJIMSYONURGLGY-MRXNPFEDSA-N	381.480	2.944	30	40	GFEB	
O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1	13476739	GQALVAWEMSMVOW-BFERYNQYSA-N	399.388	2.667	30	40	GFEB	
N#CC1CCN(S(=O)(=O)[C@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)CC1	96005431	JYYZMTNXPAGXKS-KRWDZBQOSA-N	395.912	2.510	30	40	GFEB	
CCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	5206200	RJKGYQQLAYFKFC-LHANULRTSA-N	395.550	2.544	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32505296	GVJQDUCQYWDYTF-SHRMWOLDSA-N	396.534	2.733	30	40	GFEB	
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225038068	ILHYHVVVQDRMBA-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccccc1)C1=C(C[C@@H](C)CC1=O)N2	14165137	HAUOYKKGARMQCZ-DIFFPNOSSA-N	384.461	2.811	30	40	GFEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	16741087	QVAQNUNLCFAXHT-NVYDRDRZSA-N	392.424	2.717	30	40	GFEB	
C[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)/C=C/c2ccco2)CC1	34781769	MQPCFPQDKBRXRP-CMDGGOBGSA-O	388.875	2.874	30	40	GFEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCCc4c3cnn4C)ccc2c1=O	12545108	ONZHZOQKZAZYKM-HNNXBMFYSA-N	395.488	2.786	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	5445195	GJXPINHGZJWLEW-SELCWUDQSA-N	395.415	2.578	30	40	GFEB	
Cc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	4661450	ADZUGQMTDXPMIP-GPASRXLFSA-N	386.498	2.910	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1ccccc1F	4816364	PECPWSNWLJQXJK-UHFFFAOYSA-N	376.442	2.853	30	40	GFEB	
N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)cc1	7814349	JTKVLNADVYDEAM-UHFFFAOYSA-N	381.413	2.882	30	40	GFEB	
CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)NC1(C#N)CCCC1	8065551	ZIMADBCWXQSRLD-UHFFFAOYSA-N	383.279	2.816	30	40	GFEB	
C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(c2nc3ccccc3[nH]2)CC1	89420174	SJAQWNZXOMSIIB-OAHLLOKOSA-N	375.432	2.551	30	40	GFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C)n(C)c2C)S1	409077527	FVOBHSQDMDSHFE-UVTDQMKNSA-N	376.478	2.990	30	40	GFEB	
Cc1[nH]c(=O)nc(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1C#N	32776377	WWWFNGRMTYENMU-PGBBXINNSA-N	386.521	2.763	30	40	GFEB	
COC1=C(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)COC1=O	5701073	LYDZKDONHQRKAF-CAPFRKAQSA-N	398.331	2.777	30	40	GFEB	
COc1cc(C(=O)N2CCN([C@@H](C#N)c3ccccc3)CC2)cc(OC)c1OC	14183572	KBTLYNFPAITOOV-SFHVURJKSA-N	395.459	2.735	30	40	GFEB	
Cc1nc(N2CCCC2)cc(N2CCN(c3ncc(C#N)cc3Cl)CC2)n1	1889116255	BUUPNOWUKSILSL-UHFFFAOYSA-N	383.887	2.632	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	4311387	NIKFOIDCPAASLX-LJQANCHMSA-N	379.460	2.920	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccccc1O	9295404	MFEHXWTUQAGQPE-UHFFFAOYSA-N	388.478	2.727	30	40	GFEB	
CC(C)(C)c1ccc(S(=O)(=O)C/C(N)=N/OC(=O)c2cccs2)cc1	14007325	XKEWGPTWTZWHPB-UHFFFAOYSA-N	380.491	2.949	30	40	GFEB	
Cc1cccc(C)c1NC(=O)CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1	14045877	ZWTCNTWZSYGIIN-UHFFFAOYSA-N	391.475	2.541	30	40	GFEB	
COc1ccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	19961348	MOLZDMVMUFIAOL-HOTGVXAUSA-N	387.399	2.746	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1	20150162	CTXDZMPUINOWHS-LJQANCHMSA-N	391.427	2.968	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C	32507161	OVOGMWCJRPZQPC-YUNHNCGZSA-N	380.535	2.951	30	40	GFEB	
COc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311315	UZBSNYHILUAVPC-UHFFFAOYSA-N	390.399	2.686	30	40	GFEB	
N#CCCN(Cc1cccnc1)S(=O)(=O)c1cccc(Br)c1	46704619	JQLVDOBBOCMYKS-UHFFFAOYSA-N	380.267	2.949	30	40	GFEB	
C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224746637	FQGNOQBBLOSJDF-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
C=C1CC(C)(C)CN(Cc2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C1C(=O)OC	5519085	MAGXXVCIZLFROV-UHFFFAOYSA-N	388.420	2.983	30	40	GFEB	
N#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1	6258652	UNEBPEOFYBQIRQ-KAMYIIQDSA-N	381.388	2.559	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	6880346	BABLZUSQPNOJAZ-NRFANRHFSA-N	395.484	2.656	30	40	GFEB	
N#Cc1ccc(OCCOC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1	12640381	RJHHPIWQOYLLNN-UHFFFAOYSA-N	397.387	2.539	30	40	GFEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)c(OC)c1	18128995	XOQUMJXCABZEBS-SFHVURJKSA-N	397.383	2.891	30	40	GFEB	biogenic
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1	20112828	OGAKEOQWGPMAAJ-GOSISDBHSA-N	391.420	2.633	30	40	GFEB	biogenic
CN1N=C(C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)CCC1=O	58244820	BZHFSFRRNUGGDN-UHFFFAOYSA-N	378.407	2.834	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCO)cc1	102879394	YCFYJXBRNPPIBT-GROYHEBESA-N	387.819	2.763	30	40	GFEB	
CCOC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c1	408740150	IXIAMLHBOWMOPB-SVZNOHIVSA-N	395.440	2.630	30	40	GFEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1cccc(F)c1	408961134	AJTQSUVDESZOHL-KCBCAQTCSA-N	385.420	2.924	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(O)c(Br)c1	409403487	IEMFEATXTMJPLM-WTTBSCSTSA-N	395.640	2.949	30	40	GFEB	
Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1CCO[C@@H](C(=O)O)C1	591352865	KTNHHFCLNPQLOC-GOSISDBHSA-N	381.388	2.976	30	40	GFEB	
C[C@H](CC(F)(F)F)CS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	594754618	SNTFVLCXIMEKFA-GDBMZVCRSA-N	389.443	2.615	30	40	GFEB	
C=CCn1c(SCc2nc3ccccc3o2)nnc1[C@H]1CCS(=O)(=O)C1	24712018	RPMQKVYKKSYFIL-LBPRGKRZSA-N	390.490	2.800	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309142	IZZGWLPLLXGXDT-RGEMVIMISA-N	396.534	2.733	30	40	GFEB	
CCCOc1ccc(/C=C2/SC(N3CCN(CCC#N)CC3)=NC2=O)cc1	27515414	IHRCPYRQZDGLFX-OBGWFSINSA-N	384.505	2.977	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301929	HZOOHBNKUQOLLA-WMEZAZGNSA-N	380.535	2.638	30	40	GFEB	
O=S(=O)(/N=C(\O)CCS(=O)(=O)C1CCCC1)c1ccc(Cl)cc1F	58381841	LLFVZUBZPWOLHZ-UHFFFAOYSA-N	397.877	2.872	30	40	GFEB	
COc1cc(Br)c(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC	3582357	OSXMOBAGBJLNIR-DWTRPJMMSA-N	395.205	2.695	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)c(C)n23)n(C)c1=O	5251800	MOBICVLLAYBHAD-UHFFFAOYSA-N	391.475	2.948	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	5375050	LBCVGWANJQIAMH-ZXFOJKPWSA-N	396.534	2.733	30	40	GFEB	
COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/c3cc([N+](=O)[O-])ccc3C)C2=O)cc1	4738604	LEUBRDQZKOZADV-VYXQJKENSA-N	396.359	2.513	30	40	GFEB	
CCOc1ccc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)cc1OC	5625453	SNKGBXWRJBNCMO-VXLYETTFSA-N	384.465	2.735	30	40	GFEB	
Cc1cc(OCc2nc(C#N)c(N[C@@H]3CCS(=O)(=O)C3)o2)ccc1Cl	9341888	KWTFIZHBQHPELL-LLVKDONJSA-N	381.841	2.686	30	40	GFEB	
O=C(COc1ccccc1/C=N\N1C(=O)CSC1=S)Nc1ccccc1	409328947	AVNSPNFLAOJQNE-GRSHGNNSSA-N	385.470	2.898	30	40	GFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccc(C)cc12	85425670	KLEGJJPYJVYBAM-QFIPXVFZSA-N	396.443	2.592	30	40	GFEB	
COc1ccc(C=NN2C(=O)N[C@H]3C[C@H]4c5ccccc5[C@H]3[C@H]4NC2=O)cc1	245238797	AZVBQEPVETUDBY-OKYOBFRVSA-N	376.416	2.786	30	40	GFEB	
CSc1nc2nc(C)c(CC(=O)Nc3cccc(OCC#N)c3)c(C)n2n1	40145464	DLWXRVHCQANFQD-UHFFFAOYSA-N	382.449	2.547	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cs1	10134797	HKBIHSSFDGYNAY-SNVBAGLBSA-N	376.394	2.833	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)N[C@@H]3C[C@@H]4c5ccccc5[C@@H]3[C@@H]4NC2=O)cc1	100350100	AZVBQEPVETUDBY-GRQOEPGDSA-N	376.416	2.786	30	40	GFEB	
CCc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)cc1	3646278	FYLIFXLBLXDTDP-MRXNPFEDSA-N	385.423	2.801	30	40	GFEB	
N#Cc1cccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c1	13000834	NBYJKBIAHLCUGB-HXUWFJFHSA-N	375.428	2.979	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1	8554588	LNKRCBUMQJAUHA-UHFFFAOYSA-N	385.239	2.759	30	40	GFEB	
N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)sc2c1CCC2	18276753	PNYDIUBGKFKCQT-RYUDHWBXSA-N	389.864	2.565	30	40	GFEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N1C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1C	89920295	QUZFHHKGVIRROM-IKGGRYGDSA-N	392.544	2.953	30	40	GFEB	
CCN(CC)CCOc1ccccc1CNS(=O)(=O)c1cccc(C#N)c1	46035700	VANVSSZPJOBISC-UHFFFAOYSA-N	387.505	2.757	30	40	GFEB	
CSc1ccc([C@@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1	96103267	GICGSDCSEUKBKL-INIZCTEOSA-N	389.864	2.722	30	40	GFEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)ccc1OCC#N	4524651	UUCVKABHDLAKPA-BKAAMJMJSA-N	386.448	2.849	30	40	GFEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	100901372	VMKOEWYGSJHQAH-LGCYAQKOSA-N	386.498	2.910	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1F	102749796	VQLUWBJTCRVHQL-WOOAAIBNSA-N	398.434	2.818	30	40	GFEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	102799411	JWGWBWDQZRVXRN-LFVOPCPISA-N	397.427	2.859	30	40	GFEB	
C1=CO[C@H](/C=N\N=c2\[nH][nH]/c(=N/N=C\[C@@H]3CCC=CO3)c3ccccc23)CC1	4946476	NVQOTXWCYFQIKD-ROXWWLGHSA-N	378.436	2.654	30	40	GFEB	
C=CCn1c(O)c(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccccc21	5562431	TWXRLMUGGKDHJL-UHFFFAOYSA-N	378.384	2.552	30	40	GFEB	
C=CCN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21	5899058	HPOQVUFROQOXIZ-SUQMRRJOSA-N	386.498	2.970	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1ccc(F)cc1	8751042	HUQNEMRRPQTCTR-OAQYLSRUSA-N	379.391	2.929	30	40	GFEB	
Cc1ccc(C/N=C2\NC(=O)[C@@H](CC(=O)NCCc3ccccc3)S2)cc1	18166728	JXFPNHRGKZSRON-GOSISDBHSA-N	381.501	2.832	30	40	GFEB	
COC(=O)Cn1cc(/C=N/NCc2ccc(OC)c(OC)c2)c2ccccc21	20196617	NPWGXORTPYGPMO-FSJBWODESA-N	381.432	2.955	30	40	GFEB	
C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H]1CCN(c2cc(Cl)ccc2OC)C1	72268255	MTAWASSWNSACBN-SJORKVTESA-N	391.899	2.751	30	40	GFEB	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1CC(=O)N1CCCS/C1=N\c1ccccc1	100892378	OCVICORQSVGZLE-ZEVGMECHSA-N	385.489	2.815	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312998	ZTLGGJLGWRYKPK-RGEMVIMISA-N	380.535	2.951	30	40	GFEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCCC1	2307834	HUHIOCRQSOANRY-MRXNPFEDSA-N	381.480	2.770	30	40	GFEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	4326169	QRAQYDXSGSMJIT-BRJLIKDPSA-N	387.447	2.830	30	40	GFEB	
NNC(=S)N/N=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	5685295	OOIAPTZWEFMZOY-STZFKDTASA-N	394.287	2.582	30	40	GFEB	
CN(CCC#N)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1	8777109	HZLMUYFFINHYCL-UHFFFAOYSA-N	398.513	2.970	30	40	GFEB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCc1ccc(C#N)cc1F	11617758	NZUMIKSXNWSFBF-UHFFFAOYSA-N	376.457	2.992	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)c1	13119704	MVTAZMNTZBPQLJ-SFHVURJKSA-N	382.416	2.705	30	40	GFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2	18164098	SUYKAFVQYLGAMV-HNNXBMFYSA-N	399.878	2.938	30	40	GFEB	
N#Cc1c(Cl)nsc1NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1	54124445	LDNQUGWNSKERJT-LBPRGKRZSA-N	375.885	2.982	30	40	GFEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccccn3)cc2)cc1	100846210	BDWLNQWACPVKQM-LPYMAVHISA-N	381.413	2.699	30	40	GFEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C)ccc21	100874076	SRYOMPRXLCZCKD-DQRAZIAOSA-N	391.452	2.921	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccc(OCC(=O)O)cc1	102045204	CHULUIIGWCGOBN-HNNXBMFYSA-N	383.404	2.779	30	40	GFEB	
CSc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CC#N)cc2)cc1	224985075	SURQNOXHBFZVTN-UHFFFAOYSA-N	376.459	2.754	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1ccc(Cl)cc1	408708553	KARNEPBORWRWMF-UHFFFAOYSA-N	385.851	2.553	30	40	GFEB	
NC(=O)COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1	409406174	WKEGOVBPLHDJCB-UHFFFAOYSA-N	398.422	2.810	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)c(C)c4)c(C)c(C)n23)n(C)c1=O	4250783	KMKORUJPYYJSMQ-UHFFFAOYSA-N	377.448	2.558	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(F)cc1	6787109	HHPSABYLQZWHFS-SELCWUDQSA-N	383.423	2.594	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)Oc1cccc(I)c1	22455176	VKAAGJXBMBHZOD-UHFFFAOYSA-N	385.182	2.931	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNC(=O)c2ccc(Br)o2)CC1	70929265	HSZWSZFFKHQENT-UHFFFAOYSA-N	389.253	2.955	30	40	GFEB	
N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1	91302214	NTVQGIQRXWIFGO-UHFFFAOYSA-N	387.152	2.867	30	40	GFEB	
COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1C(=O)C(C)=CC(=O)[C@H]12	100259220	WCXLDIKGIMLPAB-QEJJIEOJSA-N	386.058	2.978	30	40	GFEB	
CCCCCCCCn1c(NCCCOCC)nc2c1c(=O)[nH]c(=O)n2C	101461767	XBKXESFJYYLTCT-UHFFFAOYSA-N	379.505	2.622	30	40	GFEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(C)=O	408755624	RCMUODNJGMRQTB-XDHOZWIPSA-N	376.434	2.631	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CC[C@H](C(F)(F)F)C2(CCOCC2)C1	572616663	XAJSDQKDSBKQLM-HNNXBMFYSA-N	388.411	2.928	30	40	GFEB	
CCS(=O)(=O)N1CCC(c2n[nH]c3c(C#N)cc(Br)cc23)CC1	79034542	RAMHSGLUBQCFQP-UHFFFAOYSA-N	397.298	2.726	30	40	GFEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2[nH]/c1=N\CCCN1CCCC[C@@H]1C	12528472	TYMYNMIHHIMPRS-HOTGVXAUSA-N	381.480	2.508	30	40	GFEB	
C=C(C)CN1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1	28051480	GBWAANXRDUYAIR-UHFFFAOYSA-N	391.265	2.889	30	40	GFEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)cc1	19857256	LBZQTZKPKUTGIU-IBGZPJMESA-N	397.500	2.933	30	40	GFEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(O)cc1	409408446	QSKWKAOFZOIDIT-HZVDNRATSA-N	375.428	2.941	30	40	GFEB	
C[C@](C#N)(NN[C@@](C)(C#N)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	19170648	VPAZEMVBFAECGK-HDICACEKSA-N	380.364	2.775	30	40	GFEB	
N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)C[C@H]3c1ccccc1Cl	100932092	IABMISNOPMLJAR-QMMMGPOBSA-N	396.863	2.939	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1	102713620	PERNKZLQKWQVOO-WOOAAIBNSA-N	397.427	2.777	30	40	GFEB	
COc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1	3041126	BMVGETFWWDUOJM-UHFFFAOYSA-N	386.459	2.838	30	40	GFEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O	4655985	GWSYJRBJNMBXTL-KGENOOAVSA-N	397.483	2.622	30	40	GFEB	
N=C1NN(C(=O)c2ccccc2)C(=N)/C1=N\Nc1ccc(Br)cc1	6060853	ZZSMBTOEOSOUSS-XVMMMKGPSA-N	385.225	2.832	30	40	GFEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CCN3CCCC3)CCCCC2)cn1	12219578	ZKKYRFRTOUKREW-UHFFFAOYSA-N	382.508	2.697	30	40	GFEB	
C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccco3)n2CC(N)=O)c1C	23348515	KANZQMPJNGZKTG-UHFFFAOYSA-N	399.476	2.603	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C[C@@H]2C=CC[C@@H]12	38374065	WRWBGCBVPYSDAY-ZDPFMQFZSA-N	378.454	2.989	30	40	GFEB	
CC/N=C1/S[C@@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC	100865892	IYEGPQJGKMWXLX-SHYALIGYSA-N	397.522	2.820	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	245229195	QCOUFMWXVSIUCM-IJMXOLJRSA-N	386.926	2.988	30	40	GFEB	
N#Cc1ccc(Cl)cc1N=C[C@H]1C(=O)NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C1=O	408537346	VJWBSKUIEILHSU-KFYUAXIPSA-N	384.823	2.797	30	40	GFEB	
CCOc1cc(/C=N\Nc2ccccc2)ccc1OCC(=O)N1CCOCC1	409017788	FZXIYOASSHJTQN-JCMHNJIXSA-N	383.448	2.769	30	40	GFEB	
N#Cc1cccc(N2CC[C@]3(CN(C(=O)c4csnn4)CCC3(F)F)C2)c1	1614940979	WVOMRNBHPRZUCG-QGZVFWFLSA-N	389.431	2.788	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c1	6621463	YQECISVDUXKZHZ-LFVOPCPISA-N	398.434	2.818	30	40	GFEB	
O=[N+]([O-])c1cccc(CO/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1	21039572	SNYOWVHHEVPEBU-XDHOZWIPSA-N	386.364	2.890	30	40	GFEB	
N#Cc1ccnc(N2CCN(C(=O)c3cc(Br)ccc3F)CC2)c1	22898290	DHBGZURNLRFOJX-UHFFFAOYSA-N	389.228	2.817	30	40	GFEB	
COc1ccc(N2CCN(CCCNC(=O)c3cccc(C#N)c3)CC2)cc1	32763991	MNDPMTNHIVTCBR-UHFFFAOYSA-N	378.476	2.509	30	40	GFEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2)CC1=O	33320891	PTJMHMSUDBINNV-ROUUACIJSA-N	391.471	2.978	30	40	GFEB	
Cc1ccc(C)c(NC(=O)C[C@@H]2C(=O)N3CCNC3=C2C(=O)c2ccccc2)c1	67172441	VTRQGANGAJCLSV-KRWDZBQOSA-N	389.455	2.788	30	40	GFEB	
CC(C)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302309	HNRBRXBFSHYDQB-SMXHQDLGSA-N	378.519	2.821	30	40	GFEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)O	409100070	URCBMHIXKLKMFY-UFWORHAWSA-N	394.771	2.951	30	40	GFEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OC(C)=O	409355186	BVVYQLZWBBAFCX-UHFFFAOYSA-N	393.399	2.647	30	40	GFEB	
Cc1ccc2sc(Cn3cc(CN4CCOCC4)cc(C#N)c3=O)nc2c1	530110081	UWKTYEMDHFZPQZ-UHFFFAOYSA-N	380.473	2.519	30	40	GFEB	
O=S(=O)(Cc1ccc(Cl)nc1)/N=C(\O)c1cncc(Br)c1	58151008	FXHFPHMAWSQBBU-UHFFFAOYSA-N	390.646	2.727	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(N2CCCCC2)n1C1CC1	11379098	ZDJWPSMEWFVGKE-SFHVURJKSA-N	376.530	2.750	30	40	GFEB	
Cc1cccc2c(=O)n(CC(=O)NCCSCc3ccccc3C#N)cnc12	9154114	UPNWUURMSJVPDW-UHFFFAOYSA-N	392.484	2.626	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2CCC(=O)O)cc1	6239960	NENYKDIPMCOCRE-LYHOESIGSA-N	381.384	2.592	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)NCc2ccc(F)cc2)nc1C	7149298	DATIMDHWLDRPNI-UHFFFAOYSA-N	387.436	2.986	30	40	GFEB	
N#Cc1cccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)c1	16227223	PUXABBJVHSSVIS-UHFFFAOYSA-N	382.379	2.803	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408531917	HNRCSTNQKFBNFO-AWEZNQCLSA-N	396.359	2.513	30	40	GFEB	
CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1cc(C)ccc1OC	226055551	CRJJUIRVUCPLHI-UHFFFAOYSA-N	387.461	2.525	30	40	GFEB	
COC(=O)c1ccc(NS(=O)(=O)/N=C(\O)c2cn(C)c3ccccc23)cc1	95481345	KAVJSNXUEWHFBX-UHFFFAOYSA-N	387.417	2.626	30	40	GFEB	
N#Cc1cccnc1OC1CCN(C(=O)c2cc3ccccc3oc2=O)CC1	96119275	BMLDWJFIOYRKRR-UHFFFAOYSA-N	375.384	2.743	30	40	GFEB	
Cc1cn(CC(=O)NC2(c3cccc(C#N)c3)CCOCC2)nc1C(F)(F)F	585123876	JJOGIFUKLISCLX-UHFFFAOYSA-N	392.381	2.904	30	40	GFEB	
CC(=O)OC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(N=C(C)C)C(=O)[C@H]12	5601613	IZWDECYHTPOGKZ-XLLHFJCQSA-N	388.423	2.949	30	40	GFEB	
C=CCNc1nc(C(=O)OCc2nc(N)nc(Nc3ccccc3)n2)cs1	5260333	ZWYPXKXPWRLDJE-UHFFFAOYSA-N	383.437	2.609	30	40	GFEB	
CSc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)NCCC(C)C)S2)cc1	6357863	TUJIZZBRTIWLBJ-PZUDMAOCSA-N	392.550	2.882	30	40	GFEB	
N#Cc1c(CCCCCNc2ncnc3c2cnn3-c2ccccc2)n[nH]c1N	9219749	ONBIDLDVXHESEO-UHFFFAOYSA-N	387.451	2.817	30	40	GFEB	
COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2C)cc(OC)c1OC	9486215	LHJQSNRMGAFNMH-NTEUORMPSA-N	389.429	2.570	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C	10673211	ODVBYNZCYAVQCO-VBKZILBWSA-N	382.420	2.850	30	40	GFEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc1	19904166	RNLPEISIYYJUAF-LJQANCHMSA-N	394.427	2.806	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccccc1F	20219595	NKHJSPCDAZXEPN-GOSISDBHSA-N	383.423	2.751	30	40	GFEB	
CCCOc1cccc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCO3)c1	48470232	UDJAXNOFGOFBBH-UHFFFAOYSA-N	377.418	2.940	30	40	GFEB	
O=S(=O)(/N=C(\O)Cn1cc(-c2ccccc2)nn1)c1ccc(Cl)cc1	84562935	AIWPUZLNEFFDNV-UHFFFAOYSA-N	376.825	2.944	30	40	GFEB	
Cc1cc(C)c(/N=C(\c2nn[nH]n2)c2c(O)c3ccccc3n(C)c2=O)c(C)c1	102768242	ONOSCWKNALASDV-PYCFMQQDSA-N	388.431	2.852	30	40	GFEB	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)C(C)=CC(=O)[C@H]12	102939193	WCXLDIKGIMLPAB-HTEOGMQZSA-N	386.058	2.978	30	40	GFEB	
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCCOc1ccc(C#N)cc1	12608535	RWPBDCPNNSDQHH-UHFFFAOYSA-N	388.493	2.731	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(O)cc2)cc1	16737062	FCLUXSOELQJKJD-IBGZPJMESA-N	395.411	2.528	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cc(C)cc(C)c3)C(O)=N2)cc1	22607479	SVASFJOWKAUBJW-KRWDZBQOSA-N	392.463	2.871	30	40	GFEB	
O=[N+]([O-])c1cc(/C=N\NC(=S)Nc2ccccc2)ccc1N1CCOCC1	409020307	NUANEPZRDSERDN-UYRXBGFRSA-N	385.449	2.752	30	40	GFEB	
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)Cc3cc(F)ccc3F)C2)c1	575612773	MXJXKBUOMMKNAY-INIZCTEOSA-N	393.415	2.605	30	40	GFEB	
CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C=C(Br)C1=O	4514996	VKRVTEAYWPMPNI-OQLLNIDSSA-N	385.195	2.532	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1C	10339302	CDJGBZMQWCIILN-QGZVFWFLSA-N	394.471	2.594	30	40	GFEB	
CC(C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	17968626	HNRBRXBFSHYDQB-CSIMIJJJSA-N	378.519	2.821	30	40	GFEB	
CC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1	58006267	XQZTXDASYVJXEO-OAHLLOKOSA-N	379.482	2.626	30	40	GFEB	
CCCCCCCn1c(N/N=C/c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	97944127	BMYLMZOTHKLTNC-FYJGNVAPSA-N	398.467	2.545	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc([N+](=O)[O-])cc(Br)c2O)nc1	408912285	QFGGYJZTUMGFNY-WCSRMQSCSA-N	382.130	2.812	30	40	GFEB	
NC(=O)COc1ccc(/C=N\c2ccc(I)cc2)cc1	408964807	SKYYPGPIBHGNKZ-NVMNQCDNSA-N	380.185	2.906	30	40	GFEB	
N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ncc(Cl)cc1Cl	5752603	PIBNOGBKBKRGNY-UHFFFAOYSA-N	380.187	2.821	30	40	GFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1	12322884	CXRRGXUUYFORAC-SFHVURJKSA-N	392.415	2.803	30	40	GFEB	
COc1cc(C#N)ccc1OCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1	18260288	VJDCRNXABKVXAF-UHFFFAOYSA-N	399.878	2.943	30	40	GFEB	
CCOC(=O)Cn1ncc([C@@H](C#N)c2ccc3ccccc3n2)c(Cl)c1=O	28114782	QZARWKHQIQORBA-CYBMUJFWSA-N	382.807	2.663	30	40	GFEB	
NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1	40284149	ONHRNHCMDCFMFV-OAHLLOKOSA-N	387.237	2.767	30	40	GFEB	
CC(C)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302313	HNRBRXBFSHYDQB-RGEMVIMISA-N	378.519	2.821	30	40	GFEB	
C#CCOc1c(CC=C)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	254523239	WWIXHWAGUJUSNC-UHFFFAOYSA-N	389.411	2.733	30	40	GFEB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3593672	VBKAWRJIVDCDAL-IBGZPJMESA-N	382.807	2.617	30	40	GFEB	
Cc1cc(C)n(CNc2nonc2/C(N)=N/OCc2c(F)cccc2Cl)n1	4580202	FUKHQVIHJFZTKN-UHFFFAOYSA-N	393.810	2.582	30	40	GFEB	
CC[C@@H](NC(=O)CSc1nc(=O)[nH]c(C)c1C#N)c1ccc(Cl)cc1	32905019	YUAACVZOSUZHNM-CQSZACIVSA-N	376.869	2.963	30	40	GFEB	
CC(C)(C)c1nc(CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)no1	40105331	FNMQOSJIDILOQV-UHFFFAOYSA-N	382.424	2.809	30	40	GFEB	
O=C1[C@@H]2[C@H](C(=O)N1O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	100934373	YFZWZOUTJIYJIP-NBESAGDFSA-N	385.845	2.822	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(OC)c(F)c1	225110770	XJRKVVCZCASQQR-UHFFFAOYSA-N	379.409	2.987	30	40	GFEB	
COCc1cc(C)n(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)c1C#N	409412324	JESQHUVRUIULAY-UHFFFAOYSA-N	395.337	2.712	30	40	GFEB	
Cc1cc(NC2CCN(S(C)(=O)=O)CC2)n2c(nc3ccccc32)c1C#N	12777097	DEVMGJLYJHFNQD-UHFFFAOYSA-N	383.477	2.504	30	40	GFEB	
Cc1cc(/C=c2\sc(=C(C#N)C#N)n(-c3ccccc3)c2=O)c(C)n1C1CC1	11120557	ZBLPOHYZKLYCJK-JAIQZWGSSA-N	386.480	2.679	30	40	GFEB	
C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1	5071385	ZKJNKFIYIZBKNV-XSFVSMFZSA-N	399.432	2.791	30	40	GFEB	
O=C(/C=C/c1c[nH]c2ccccc12)c1c(O)[nH]c(=O)n(Cc2ccccc2)c1=O	17044188	PYHXODCTNBUZDP-ZHACJKMWSA-N	387.395	2.668	30	40	GFEB	
COc1cc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC	20638001	CDMRKIFWCTVVEZ-SJKOYZFVSA-N	378.388	2.743	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C	32506116	CZPNQCGYNXJDSA-PWMLXPBTSA-N	380.535	2.951	30	40	GFEB	
Cc1[nH]c2ccc(F)cc2c1CCN/C(N)=N/S(=O)(=O)c1ccc(F)cc1	22625353	WZAOQSQPKIUMSQ-UHFFFAOYSA-N	392.431	2.590	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)ccc21	101042170	BZYYBUUQNNUHDU-ZZEZOPTASA-N	388.445	2.620	30	40	GFEB	
CN1/C(=C\C(=O)COC(=O)c2ccc(C(N)=O)cc2)C(C)(C)c2ccccc21	32884102	ASSAXOCPTNUKCP-UNOMPAQXSA-N	378.428	2.823	30	40	GFEB	
CC(=O)C1=C(c2ccc(OC(F)F)cc2)N(C(C)=O)n2c(C)nnc2S1	4518340	ZYLHFZMEQMUOED-UHFFFAOYSA-N	380.376	2.736	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309890	HFOQHXKLQJODCA-OTSFIGDKSA-N	380.535	2.951	30	40	GFEB	
N#CC1(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)CCCCC1	3443068	NHFKZNIRMVAETF-UHFFFAOYSA-N	386.433	2.900	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccn1	5799868	QMDSOEZOGWYQAE-GROYHEBESA-N	385.851	2.718	30	40	GFEB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CC#CCN1CCN(C3CCCCC3)CC1)C2=O	19367646	OFYIZRQERTTYDL-GBXCKJPGSA-N	399.579	2.751	30	40	GFEB	
Cc1cc(N2CCN(c3ncc(C#N)cc3Cl)CC2)nc(N2CCCC2)n1	1889116303	WMLPKPSQKZNQRF-UHFFFAOYSA-N	383.887	2.632	30	40	GFEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc1	102865295	JPDKIXVRMPSIBZ-WOOAAIBNSA-N	398.459	2.970	30	40	GFEB	
COC1=C[C@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	3874825	IOSXSVZRTUWBHC-MLMGQOCJSA-N	388.460	2.819	30	40	GFEB	in-man
COc1ccc(C)cc1N1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	5371027	XBUMADJLNWXYJM-XACUDEJRSA-N	396.534	2.651	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1	6785964	SBBVUGZAOPZEJK-BZNIZROVSA-N	378.889	2.851	30	40	GFEB	
CCCCOC1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC(=O)C=C1C	16807612	JIVZYWJQUKKJTQ-UHFFFAOYSA-N	394.449	2.861	30	40	GFEB	
CC(C)(C)OC(=O)NCC(=O)N[C@H](Cc1ccccc1)c1nnc(N=[N+]=[N-])o1	37246146	QCXCJBZQKKFARJ-GFCCVEGCSA-N	387.400	2.936	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	101318821	QWCCGBHHZIKEIW-RGEMVIMISA-N	396.534	2.733	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NC[C@](O)(c2ccsc2)c2cccs2)cc1	238918349	SSZBCTMDNXQTPN-KRWDZBQOSA-N	390.511	2.896	30	40	GFEB	
COC(=O)[C@@H](C)n1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409353640	OVDFKXJBFBRPEV-CYBMUJFWSA-N	390.399	2.673	30	40	GFEB	
CC(=C1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	4144994	UIZLFHHDFWAQMW-UHFFFAOYSA-N	390.439	2.886	30	40	GFEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC)nn3c2=O)cc1	5896609	VMQYJMVKXKCLLL-QGOAFFKASA-N	391.452	2.939	30	40	GFEB	
COc1ccc(Br)cc1CN(C)CC(=O)N[C@](C)(C#N)C1CC1	6609926	QJSSTPYNCLEONO-QGZVFWFLSA-N	380.286	2.698	30	40	GFEB	
C=CCn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1ccncc1	6907939	SZBHCYWGNGXCKY-UHFFFAOYSA-N	382.493	2.961	30	40	GFEB	
O/N=C1/C[C@H](Sc2nc3c(c(C(F)(F)F)n2)CCCC3)[C@@H]2CO[C@@H]1O2	102068126	RBQFZASCJDVAKQ-BOZMBUORSA-N	375.372	2.810	30	40	GFEB	
Cc1ccccc1NC(=S)Nc1nn2c(=O)c(C(C)(C)C)n[nH]c2c1C#N	103206302	ZFGDQRRKVKTLEK-UHFFFAOYSA-N	381.465	2.704	30	40	GFEB	
N#Cc1ccnc(N2CCN(Cc3c(O)c(Cl)cc(Cl)c3O)CC2)c1	25046026	ARXTZNHUQSHKBZ-UHFFFAOYSA-N	379.247	2.993	30	40	GFEB	
N#CC1CCN(S(=O)(=O)[C@@H]2CCCN(C(=O)c3cccc(Cl)c3)C2)CC1	96005432	JYYZMTNXPAGXKS-QGZVFWFLSA-N	395.912	2.510	30	40	GFEB	
C=CCOc1ccc(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1	5190851	FSPZWEHEECCERI-INIZCTEOSA-N	375.446	2.674	30	40	GFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1Cl	408590776	QJORHKJZOAQKKL-HBJHYJNTSA-N	386.835	2.744	30	40	GFEB	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(NC(=O)CC(C)(C)C)n1	514277839	LEQFTGRUQWVSHS-UHFFFAOYSA-N	376.262	2.542	30	40	GFEB	
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@H]1[C@H](O)C(=O)O	77292681	ZYKVIEIIBMZQOC-MCYIGWNCSA-N	392.467	2.665	30	40	GFEB	in-vitro
C=CCNC(=O)Cc1csc(SCC(=O)Nc2ccc(OC)cc2)n1	8851340	AQARCTDIBBAYOH-UHFFFAOYSA-N	377.491	2.727	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314329	KLPAJKPOSGGVFC-VFAFWLKOSA-N	398.525	2.859	30	40	GFEB	
CCCCCCCCCn1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	2262061	JPYFDXQBTFJRCM-UHFFFAOYSA-N	396.513	2.741	30	40	GFEB	
N#CCSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NC3CCCCC3)C(=O)N12	2967957	GZOHPYDBVNZHMQ-INIZCTEOSA-N	395.488	2.741	30	40	GFEB	
N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	5268572	KXZXKNVNNROKLZ-UHFFFAOYSA-N	381.504	2.721	30	40	GFEB	
N#CC1(C#N)[C@@H](c2ccc3c(c2)OCO3)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=N)O3	6926767	SZGCDSLZHBWKBN-LNKGRISISA-N	376.372	2.924	30	40	GFEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	7872036	ZOKXKXLBUYBEDC-CYBMUJFWSA-N	375.425	2.685	30	40	GFEB	
N#Cc1ccc(NC(=O)Cn2nnc(-c3ccc(Br)cc3)n2)cc1	8224761	WDTUAADFUHIJTJ-UHFFFAOYSA-N	383.209	2.613	30	40	GFEB	
N#Cc1cccc(NC(=O)CNc2ccccc2C(=O)NCC(F)(F)F)c1	11700117	PIHFIGDTPMUHGS-UHFFFAOYSA-N	376.338	2.901	30	40	GFEB	
COc1ccccc1CCN/C(N)=N/S(=O)(=O)c1ccc2ccccc2c1	22625564	NCJQGTHRFUHIIF-UHFFFAOYSA-N	383.473	2.684	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(OC)ccc32)cc1	27064677	YRSJNXXRHGHOKS-UHFFFAOYSA-N	386.473	2.753	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312864	ABPAQUABUKNVKF-IUTYPILCSA-N	380.535	2.951	30	40	GFEB	
N#C[C@@H](C(=O)Cc1csc(N2CCNC2=O)n1)c1ccc(C(F)(F)F)cn1	48830099	VYGSPBHUXUBZPD-LLVKDONJSA-N	395.366	2.505	30	40	GFEB	
N#Cc1ccc(NCC(=O)NCc2cn3cc(Br)ccc3n2)cc1	64737694	LYOWCCUZFHBMIP-UHFFFAOYSA-N	384.237	2.697	30	40	GFEB	
CCN1C(=O)/C(=C/N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21	17299629	HBQIYRJMHHGUIF-JYNNYDOQSA-N	387.443	2.632	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(O)cc2)N2NN=NC2=N1	35147400	HUDLSDXQJXYMGZ-KRWDZBQOSA-N	391.387	2.609	30	40	GFEB	
CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225670145	CUDZMCHMQZJDDB-GJYPPUQNSA-N	381.494	2.612	30	40	GFEB	
N#Cc1cccc(N2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)n1	1888873033	BNDXAUNCSUEFKF-UHFFFAOYSA-N	390.491	2.841	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	5270190	MPKJKGXWOPNOSQ-YUMLTWSLSA-N	398.525	2.511	30	40	GFEB	
CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	1431736	NYBWTNBRNJLJRU-HNNXBMFYSA-N	381.432	2.663	30	40	GFEB	
COc1ccccc1C(=O)OCC(=O)NCCSCc1ccccc1C#N	8727640	SPAWNCCPBYXWMS-UHFFFAOYSA-N	384.457	2.773	30	40	GFEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1ccccc1N1CCOCC1	12516888	DUYUMVHCCGSWLF-KRWDZBQOSA-N	378.476	2.854	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	18058380	IMCDAPJHEONLPF-BPNFLLTHSA-N	386.498	2.531	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1	20190407	PPIOBVLDOHAPTK-IBGZPJMESA-N	396.443	2.984	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1N	22611734	QJRWGPGWYXJJGX-UHFFFAOYSA-N	389.349	2.680	30	40	GFEB	
C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1	72268254	MTAWASSWNSACBN-IRXDYDNUSA-N	391.899	2.751	30	40	GFEB	
CN1C(=O)C(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)N(C)C1=O	113833533	IOKXGOXZGIQDJP-UHFFFAOYSA-N	375.384	2.571	30	40	GFEB	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	4097937	ZRZNJUXESFHSIO-HXDNZQJBSA-N	378.509	2.885	30	40	GFEB	in-man
N#Cc1ccsc1NC(=O)CSc1nnc(NC[C@@H]2CCCO2)s1	8325789	VDMKWGGXDUYNAV-JTQLQIEISA-N	381.508	2.793	30	40	GFEB	
COc1ccc(-n2nnnc2SCC#CCOC(=O)c2ccc(F)cc2)cc1	8715390	VUVDFDXOWFLFKJ-UHFFFAOYSA-N	398.419	2.763	30	40	GFEB	
Cc1[nH]c2ccccc2c1S(=O)(=O)CCNC(=O)Nc1ccccc1C#N	8924030	BYGGHEYQCRESNU-UHFFFAOYSA-N	382.445	2.943	30	40	GFEB	
COc1ccc([C@H]2c3c(nn(-c4ccccc4)c3O)NC(=O)[C@H]2C#N)cc1OC	14163267	UARYPBAHMHUXLO-WMLDXEAASA-N	390.399	2.819	30	40	GFEB	
C#CCOc1ccc(CN2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cc1	19573544	VDMOTRXSSRMSLZ-SFHVURJKSA-N	384.501	2.877	30	40	GFEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccnc1	19973419	HJNDNBZKQLUTKI-QGZVFWFLSA-N	384.363	2.664	30	40	GFEB	
Cc1ccc(S(=O)(=O)/N=C2\SCCN2C[C@H](O)c2ccccc2)cc1	28465112	ALDLNRZVJQDUNY-NSURYPBFSA-N	376.503	2.822	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1	32768334	CDRNJMWTGBLODP-MRXNPFEDSA-N	377.444	2.902	30	40	GFEB	
N#Cc1nc(-c2cccnc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	35672284	ANYGUWMYJHXFPW-UHFFFAOYSA-N	389.415	2.659	30	40	GFEB	
CC(C)c1nn([C@H]2CCS(=O)(=O)C2)cc1C(=O)Nc1ccc(CC#N)cc1	72302716	YHLAVXXABWUEDA-INIZCTEOSA-N	386.477	2.684	30	40	GFEB	
N#C[C@@H](C(=O)NCCN1CCOCC1)c1nc(-c2ccc(Cl)cc2)cs1	95455154	FCSXGYZQHKPKEI-HNNXBMFYSA-N	390.896	2.519	30	40	GFEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102555420	OXKTXUIJNROBES-LFVOPCPISA-N	399.443	2.834	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(C)(=O)=O)c(C)c2)s1	225069206	NWADEWTWXQFJHL-UHFFFAOYSA-N	398.535	2.773	30	40	GFEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC(N)=O	808278	QVAYFLWYUVIPGD-UHFFFAOYSA-N	397.427	2.687	30	40	GFEB	
COc1ccc(OC)c(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1	6127161	DTJFKUSMNRIVFL-LICLKQGHSA-N	399.266	2.779	30	40	GFEB	
N#Cc1ccc(COC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	6464901	MSUMAHIJIYYCHT-UHFFFAOYSA-N	398.362	2.599	30	40	GFEB	
CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2cccc(C#N)c2)ccc1O	6547737	BIHQDWVONQGYAL-UHFFFAOYSA-N	396.399	2.807	30	40	GFEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	16741116	DNJIMNZSQYXKMB-OFXSGMSSSA-N	386.926	2.737	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	100435333	GEXPSGXEDGPCSY-ROLQDKDTSA-N	392.499	2.858	30	40	GFEB	
COCCN1CCC[C@@]2(CN(Cc3ccc(F)c(C#N)c3)CC(F)(F)C2)C1=O	306140649	UZMQNKJNVWPPIL-LJQANCHMSA-N	395.425	2.794	30	40	GFEB	
Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\C=C\c2ccccc2)cc1	408721235	NABQWANTRBZOCV-LGCJVJRSSA-N	375.367	2.850	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Cl)cc2)n(C)c1=O	4249291	MJLGJTJBDVSTBH-ZDUSSCGKSA-N	399.882	2.914	30	40	GFEB	
Cc1sc(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)c(C#N)c1C	4945694	CAKVLRDBJIBYSE-UHFFFAOYSA-N	392.487	2.971	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CO)[C@H]1c1ccc(Br)cc1)c1ccccc1	5887533	BMRWDCUPSLAQQX-HNNXBMFYSA-N	388.217	2.977	30	40	GFEB	
C[C@H](NC(=O)c1cccc(S(=O)(=O)NCCC#N)c1)c1ccc(F)cc1	12759375	AGFISJICUQNAIZ-ZDUSSCGKSA-N	375.425	2.509	30	40	GFEB	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	14684566	IOSXSVZRTUWBHC-KZAORVBWSA-N	388.460	2.819	30	40	GFEB	endogenous,in-man
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCCN3CCCCC3)C(=O)O[C@@H]1C2	20112034	GNGIVEBRQHHLDI-UAOWYBJRSA-N	376.541	2.589	30	40	GFEB	biogenic
Cc1cccc(N2/C(=N/C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	100907660	ADZUGQMTDXPMIP-LGCYAQKOSA-N	386.498	2.910	30	40	GFEB	
N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1Cc1cccnc1	101113941	YYCMTNKLLMMEHD-NHFJDJAPSA-N	396.410	2.777	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1	245229005	LBYAGFCDGPENPK-SAFPPKPCSA-N	390.530	2.586	30	40	GFEB	
N#Cc1ccc(C(=O)N2CCN([C@H]3CCN(Cc4ccccc4)C3)CC2)s1	586827540	DCVSZWYVGNPLOF-SFHVURJKSA-N	380.517	2.652	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(C)C[C@H]1c1ccccc1	30030359	BTBKBHIEPOGMQX-IBGZPJMESA-N	379.460	2.851	30	40	GFEB	
O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccccc2)c(O)c([N+](=O)[O-])c1	3207797	SXPATTCBZOZVBV-LZYBPNLTSA-N	386.349	2.638	30	40	GFEB	
CC(C)[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	13686214	PKFBJEUOWHMEHI-BZMUBCNJSA-N	387.457	2.876	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6786128	DZIWHPWUYDXKED-INIZCTEOSA-N	386.360	2.803	30	40	GFEB	
C#CCOc1ccc(Br)cc1/C=C1\NC(=S)N(CCC)C1=O	409077015	CKSJVEHXJYFUBH-RAXLEYEMSA-N	379.279	2.929	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	32503267	HBXMJXVKNYOZLZ-ZNAZAMHUSA-N	380.535	2.638	30	40	GFEB	
Cc1c(/N=N/c2ccc(Cl)c(C(=O)O)c2)c(O)n(CCCO)c(=O)c1C#N	19922617	MSIQOPHRZHIHHR-QZQOTICOSA-N	390.783	2.883	30	40	GFEB	
Cn1c(Oc2ccc3cc(Br)ccc3c2)c(C#N)c(=O)n(C)c1=O	54358074	LKFWVHISPJEPIT-UHFFFAOYSA-N	386.205	2.664	30	40	GFEB	
Oc1ccc2c(c1)CCN(CC#CCN1CCc3ccc(O)cc3CC1)CC2	671242021	FSCJYNHHFQOGDV-UHFFFAOYSA-N	376.500	2.603	30	40	GFEB	
N#Cc1c2ncn(CC(=O)c3ccc(Br)cc3)c(=O)c2c2n1CCC2	1273604	PDZZVJDYPLUTHA-UHFFFAOYSA-N	397.232	2.661	30	40	GFEB	
COC(=O)c1ccc(CO/N=C(\C(C)=O)C(=O)Nc2ccccc2OC)cc1	6052092	GHBTZTQPRSMYNY-RELWKKBWSA-N	384.388	2.582	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1ccccc1SCC(N)=O	8392775	YNTSDZBQJBEGAP-UHFFFAOYSA-N	385.445	2.552	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1	20227640	YQSLJLZJOVPXKU-KRWDZBQOSA-N	385.851	2.875	30	40	GFEB	
N#CCC[C@@H](C#N)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	24587440	JZLMLHGWLKDDPE-HNNXBMFYSA-N	393.413	2.705	30	40	GFEB	
N#Cc1c(NC(=O)CN2CCN(c3ccccc3O)CC2)sc2c1CCC2	34864614	MANOSTHVTANTTL-UHFFFAOYSA-N	382.489	2.575	30	40	GFEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccccc1	100261566	JMCVSEILMAMXQL-RLBWVDARSA-N	383.429	2.975	30	40	GFEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2C)C1=O	408532566	IJKZIOBHHVWNBL-AWEZNQCLSA-N	380.360	2.813	30	40	GFEB	
N#Cc1ccc(Oc2cccc(NC(=O)N3CC[C@@H](N4CCNCC4)C3)c2)cc1	582474355	RQJHVTQBUXIXAC-LJQANCHMSA-N	391.475	2.862	30	40	GFEB	
Cn1cccc1/C=C1\C(=O)c2ccccc2S(=O)(=O)N1Cc1cccnc1	8993032	ZTMPZPNECNHTFN-LDADJPATSA-N	379.441	2.848	30	40	GFEB	
C=CCn1c(SCC(=O)N2CCO[C@@H](C)C2)nc2sc(C)c(C)c2c1=O	11149337	WQXAMZGGEQHNJJ-NSHDSACASA-N	393.534	2.600	30	40	GFEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C(C(=O)OCC)=C(C)N2	4292290	XPHRINMJAKVZPL-AWEZNQCLSA-N	384.461	2.838	30	40	GFEB	
CCOc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4478051	LIDSIAOWSAJCIH-RCCKNPSSSA-N	381.484	2.917	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(C#N)cc2)c1	5512771	GQZHNKKKWLXQQJ-UHFFFAOYSA-N	387.461	2.850	30	40	GFEB	
COc1ccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	19961336	MOLZDMVMUFIAOL-HZPDHXFCSA-N	387.399	2.746	30	40	GFEB	
C[C@@H](O)CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1	17084595	HXCCXXOHKBKLCD-DLUAUQDASA-N	397.500	2.705	30	40	GFEB	
N#CCc1ccc(NC(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1	7830635	YZXQDHXSRCJHGT-UHFFFAOYSA-N	397.232	2.864	30	40	GFEB	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1/N=C/c1ccc(O)cc1O	3418033	LAJWXUJCIIQPFK-AWQFTUOYSA-N	377.312	2.789	30	40	GFEB	
CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)NCc1ccccc1Cl	13038944	SJWGWYAOMJFJKT-IUXPMGMMSA-N	380.897	2.988	30	40	GFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N[C@@H](C)c1ccccc1	39591047	SLVWQIVGVIDKRR-GJZGRUSLSA-N	379.416	2.961	30	40	GFEB	
C[C@@H](OC(=O)c1cc(Br)ccc1N)C(=O)NC1(C#N)CCCCC1	4246324	HGNIUKQOHYVIHR-LLVKDONJSA-N	394.269	2.919	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1	17146882	HQTMFXRKQFHFEP-IBGZPJMESA-N	397.427	2.934	30	40	GFEB	biogenic
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	32503175	VPVTYRWPIJOFGC-SVQNHAPJSA-N	380.535	2.782	30	40	GFEB	
COc1cc(C#N)cc(Cl)c1OC(=O)CCn1cnc2sccc2c1=O	21419364	CWMAQFCPNQOEIM-UHFFFAOYSA-N	389.820	2.987	30	40	GFEB	
Cn1c(=O)c2ccccc2n2c(Sc3ccc(C#N)cc3[N+](=O)[O-])nnc12	12553344	VXGNOCSWYUHYOK-UHFFFAOYSA-N	378.373	2.512	30	40	GFEB	
COc1cc2c(cc1OC)CN(/C(O)=N/S(=O)(=O)c1ccc(C)cc1)CC2	2276893	PWSGCDSECYVGNV-UHFFFAOYSA-N	390.461	2.673	30	40	GFEB	
COc1cc(C#N)ccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1	12886761	BAOXPDFARFLDNK-UHFFFAOYSA-N	399.878	2.943	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@H]1c1cccc([N+](=O)[O-])c1	18182744	KEHOEDMTRWXRQD-INIZCTEOSA-N	376.365	2.524	30	40	GFEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(Cl)ccc3C#N)C2=O)cc1	408530964	GBXNXDZKBRHEQS-OAHLLOKOSA-N	396.790	2.822	30	40	GFEB	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(SC)c1	20503941	YFPKXEWXEDDTGO-JENIJYKNSA-N	386.565	2.805	30	40	GFEB	biogenic,in-vitro
C/C(=C\C(=O)C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	13150330	ZWSJVQPKNOHTNL-PKNBQFBNSA-N	396.818	2.682	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(OC)c1OC	44902320	HAGZNFFEFWGAMU-QGZVFWFLSA-N	383.404	2.709	30	40	GFEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)CNC(=O)c2ccc(C)s2)cc1	7063917	PHKLILMGXXITGR-UHFFFAOYSA-N	399.472	2.585	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(C)c(Cl)c2)n(C)c1=O	10104826	XZWALEMSJJCIPA-UHFFFAOYSA-N	399.882	2.976	30	40	GFEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(OC[C@@H]2CCCO2)cc1	7197270	MERMAJUOBKMTKP-INIZCTEOSA-N	386.429	2.973	30	40	GFEB	
Cc1cc(NC(=O)Cn2cc(C#N)c(=O)c3cc(Br)ccc32)no1	84120057	CNVHAEFJTDUBNL-UHFFFAOYSA-N	387.193	2.571	30	40	GFEB	
CCCCCCCNC(=O)COCC(=O)N1CCN(c2ccccc2F)CC1	98045588	ZRNJBHOHLHWFAU-UHFFFAOYSA-N	393.503	2.578	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N1CCN(C(=O)c2cccc(Cl)c2)CC1	25363909	BOOUHJCBLZQAEL-YWZLYKJASA-N	390.915	2.541	30	40	GFEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C	19931272	REXXMXUUKQENPC-IBGZPJMESA-N	386.517	2.804	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1ccccc1	905022	RTPFMMFHIGQNRY-LJQANCHMSA-N	396.443	2.580	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)cc1	1480925	ZXFMOMORCJXBPO-MRXNPFEDSA-N	377.356	2.861	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C	10673200	ODVBYNZCYAVQCO-VLIAUNLRSA-N	382.420	2.850	30	40	GFEB	
CC[C@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2393950	FVDICPYKECYOPI-IRXDYDNUSA-N	395.507	2.968	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c1	9244258	AVNWJUBQOYIWBC-LFVOPCPISA-N	398.434	2.818	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OC)cc1)C1=C(CC(C)(C)CC1=O)N2	4248274	XECJCLASZJFAJD-MRXNPFEDSA-N	395.459	2.766	30	40	GFEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCOCC4)ccc3C2=O)c1	6659698	SNQFFJPXXVKYDV-NDENLUEZSA-N	395.411	2.549	30	40	GFEB	
C=CCNc1nnc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)s1	7475525	HMHLAOYUUOXYFZ-JTQLQIEISA-N	375.479	2.602	30	40	GFEB	
COc1ccc(C[C@@H]2S/C(=N/N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1	16916823	ULIFOLQMDDUESN-YLRSXTQRSA-N	384.417	2.768	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(N)=O)c3ccccc3)nnc12	8720332	UFMIINJPTHRMDO-INIZCTEOSA-N	391.456	2.549	30	40	GFEB	
N#Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2CCCN2CCOCC2)c1	22815416	DGFIUPKPXWXHHB-OAQYLSRUSA-N	376.460	2.847	30	40	GFEB	
CC(C)[C@@H](C)NC(=O)CON=C1CCN(C(=O)Nc2ccc(F)cc2)CC1	32936837	GAFKXWJPHFHEPY-CQSZACIVSA-N	378.448	2.987	30	40	GFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	95116732	GKONPYHZOSBNIR-GOSISDBHSA-N	389.415	2.595	30	40	GFEB	
N#Cc1ccnc(OC[C@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)c1	1775971859	WAHPOFOUFRHHFA-HNNXBMFYSA-N	375.425	2.572	30	40	GFEB	
O=c1c2[nH]c3ccc(Br)cc3c2nc(O)n1/N=C/c1cccnc1	8767024	CHQHPGKCNANGQM-UFWORHAWSA-N	384.193	2.623	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(C)cc3[N+](=O)[O-])C(=O)NC2=S)cc1	15745661	JHWCAJAXNVXCIF-FHOUHHFSSA-N	396.428	2.978	30	40	GFEB	
CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1	20813912	JWHUPMGSVKBJGC-UHFFFAOYSA-N	381.461	2.830	30	40	GFEB	aggregator
N#Cc1ccc(CS(=O)(=O)CC(=O)N(Cc2ccc(F)cc2)C2CC2)cc1	40131566	SSXMJMHAXCSZPT-UHFFFAOYSA-N	386.448	2.803	30	40	GFEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c([N+](=O)[O-])c1	105637670	HCURLXBDXWVZOA-VIZOYTHASA-N	377.269	2.571	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(NS(C)(=O)=O)c(C)c2)s1	225263244	WAXPKCUSCKTIMP-UHFFFAOYSA-N	384.508	2.748	30	40	GFEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccccc2)c(=O)c1C#N	409372640	OEPRWWPKCLOWBI-UHFFFAOYSA-N	390.237	2.576	30	40	GFEB	
COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(Cc2ccco2)C1=O	4715702	FMENHTQPHUYMSJ-QEDPKASPSA-N	386.385	2.798	30	40	GFEB	
N=c1sc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc2n1/N=C/c1ccccc1	16451013	WJBSFBHAFCOQJO-WLKYJYTASA-N	395.360	2.824	30	40	GFEB	
N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2c1	96112285	ADJDNNHEDQDFRP-QRWLVFNGSA-N	394.406	2.902	30	40	GFEB	biogenic,in-vitro
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1ccc(F)cc1)C(=O)O2	100868355	QKICUSRAMZICAI-XNTDXEJSSA-N	375.377	2.717	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314721	SESFRRFGOZKGCX-YKHTYXQRSA-N	384.498	2.782	30	40	GFEB	
COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@]4(Br)[C@@H](C2)N(C)CC[C@]314	253505040	PCGGWLLGERNERR-RPTUDFQQSA-N	390.277	2.617	30	40	GFEB	biogenic,in-vitro
N#Cc1ccc(OC(F)F)c(NC(=O)C(=O)N2[C@H]3CC[C@H]2CC(F)(F)C3)c1	600006573	BCYFLFLLGXHDIV-QWRGUYRKSA-N	385.317	2.887	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3F)cc2C1=O	4789534	NBLSCFUUOBZRTE-GFCCVEGCSA-N	396.374	2.792	30	40	GFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21	101316617	GUXHRXZVZVESMT-WMEZAZGNSA-N	378.519	2.821	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)NCCCn3cnc4ccccc43)CC2)nc1	12507442	HFIWFEZVDAUJQM-UHFFFAOYSA-N	388.475	2.726	30	40	GFEB	
CC(C)C[C@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	103125771	BWLQURAEKUFYPV-CEXWTWQISA-N	380.444	2.967	30	40	GFEB	
CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1cccc(C#N)c1	12755485	ZLMHUYZNHDIHSF-LJQANCHMSA-N	383.473	2.518	30	40	GFEB	
N#Cc1cc(C#N)c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc1N	60767028	WJEFWEFLOPZUBX-UHFFFAOYSA-N	394.485	2.876	30	40	GFEB	
C=CCN(Cc1cc(OC)ccc1OC)C(=O)c1nc2nc(C)cc(C)n2n1	5346685	WGUZOTMXWGXGCO-UHFFFAOYSA-N	381.436	2.587	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O	8886719	OKMJZKWVRBORKI-QFIPXVFZSA-N	377.444	2.807	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639501	NBCREVBFZQPPKG-PTTFWAKNSA-N	386.926	2.988	30	40	GFEB	
C=CCOc1ccc(Cl)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O	256055766	SITUQGHAANGHOC-WJDWOHSUSA-N	396.859	2.979	30	40	GFEB	
C=CCc1c(OCC(=O)Nc2cccc(O)c2)ccc2nc3n(c(=O)c12)CCC3	20762051	JWZVYQSIVAADEW-UHFFFAOYSA-N	391.427	2.794	30	40	GFEB	biogenic
C=CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br	4723935	ZPWSWQVWPDLREG-UHFFFAOYSA-N	395.278	2.613	30	40	GFEB	
CN1CC[C@H](COc2ccccn2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306143262	XXJIHAIVCNAEPI-SFHVURJKSA-N	376.460	2.569	30	40	GFEB	
C=CCn1c(SCC2=N[C@H]3C=CC=C[C@@H]3C(=O)N2)nnc1-c1ccccc1O	111476937	DVUDHUBCMVOAOO-ZFWWWQNUSA-N	393.472	2.568	30	40	GFEB	
O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	169690752	ZHUNRZLYKAYOQB-JHULLLLLSA-N	375.222	2.686	30	40	GFEB	
C=CCS(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)CC1	19575020	PJBVXKCGRUYTHZ-BXUZGUMPSA-N	392.447	2.886	30	40	GFEB	
COc1ccc2c(c1)OC[C@@H](/C(O)=N/S(=O)(=O)Cc1ccc(Cl)nc1)C2	50206974	NCSDAMGQIJBIRD-ZDUSSCGKSA-N	396.852	2.781	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cnccn1	2335991	KNYMUASUGBAKQT-UHFFFAOYSA-N	382.449	2.661	30	40	GFEB	
CN1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2C#N)CC1	3553094	WOKCBWMGELREFI-UHFFFAOYSA-N	384.867	2.981	30	40	GFEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1	5558974	MHRGTLQMSFSHDG-UHFFFAOYSA-N	399.472	2.994	30	40	GFEB	
COc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC	20637898	FVZDPMWRIBUKNP-WBMJQRKESA-N	378.388	2.743	30	40	GFEB	
Cc1ccc(N(CCC#N)C(=O)CN2CCN(c3nccs3)CC2)cc1C	36408737	QLOIXSWAUVWCHY-UHFFFAOYSA-N	383.521	2.829	30	40	GFEB	
C[C@@H](CC#N)Sc1ccccc1NC(=O)CN1CCC2(CC1)OCCO2	95953641	DZTFNYXWDXOFLV-HNNXBMFYSA-N	375.494	2.858	30	40	GFEB	
C=CCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(S(C)(=O)=O)ccc21	100874468	SKTUPFSYRFKZNB-VZCXRCSSSA-N	397.481	2.905	30	40	GFEB	
CCNC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C3(C#N)CC3)cc2)c1	223016992	OCUAHIJRDRDPGW-UHFFFAOYSA-N	399.472	2.801	30	40	GFEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(C)c2)cc1	224660139	LUYODOKSSXCTNW-UHFFFAOYSA-N	391.445	2.848	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)s1	1776001751	JQBPXZPVOZTTMP-OAHLLOKOSA-N	377.491	2.803	30	40	GFEB	
C[C@@H]1C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	1857794545	YKXQYEQVNAGJLP-DSKYEGFDSA-N	396.430	2.716	30	40	GFEB	
Cc1nn(CC(=O)N[C@@H](c2ccccc2)c2cccs2)c(=O)c(C#N)c1C	7385531	UGJKKJKDJHOQKP-IBGZPJMESA-N	378.457	2.699	30	40	GFEB	
C#CCOc1c(Cl)cc(CNC[C@H]2CN(CC(C)C)CCO2)cc1OC	25365129	YXRFFJHORJXMNO-KRWDZBQOSA-N	380.916	2.807	30	40	GFEB	
O=C1CCCC2=C1[C@@H](c1ccccn1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607081	ZSQNTKNTIJCPGA-QGZVFWFLSA-N	377.448	2.720	30	40	GFEB	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(Cl)c1	6559822	CUDYFDMQZFUUSC-UHFFFAOYSA-N	378.881	2.833	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(C#N)cc2)c1	9596681	VMZNBGPAUCDAGF-UHFFFAOYSA-N	398.488	2.661	30	40	GFEB	
Cc1nnc(S)n(/N=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)c1=O	408815133	UMJVSIITECABML-CNHKJKLMSA-N	390.808	2.729	30	40	GFEB	
N#Cc1c[nH]c2c(F)c(F)c(F)cc2c1=NCc1nc(-c2ccncc2)n[nH]1	1651153701	LXUKMGDUYGKFNZ-UHFFFAOYSA-N	381.321	2.738	30	40	GFEB	
CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccccc2)S1	2239364	QUEOYEDNHWNTRL-WXVFVKJXSA-N	383.473	2.963	30	40	GFEB	
N#Cc1cc2c(nc1N1CCN(c3cccc(-n4cccn4)n3)CC1)CCCC2	2298076607	QSQCSBAFSBAZSW-UHFFFAOYSA-N	385.475	2.739	30	40	GFEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccccc2F)c2ccccc21	1889192	PVKCBNMGGFVFTG-ZCXUNETKSA-N	380.375	2.879	30	40	GFEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)cc1	14010975	DMUSEUJBMHHKNT-PDGQHHTCSA-N	379.416	2.751	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc[nH]n3)[C@H]2c2ccccc2)cc1	4607005	DITZAEKQKNOGCO-INIZCTEOSA-N	376.372	2.596	30	40	GFEB	
COc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1	4827144	ULIFOLQMDDUESN-ZVCOJXFSSA-N	384.417	2.768	30	40	GFEB	
N#C[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	218176063	GJNNXLZMMRFATR-KURKYZTESA-N	389.816	2.717	30	40	GFEB	
COc1cccc2cc(C(=O)N3CCC[C@H](Oc4nccnc4C#N)C3)oc12	225479363	YJKAEYNWCJQXTO-AWEZNQCLSA-N	378.388	2.787	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3nc2C)cc1	32741729	JAEYHWORVOCBOE-UHFFFAOYSA-N	397.456	2.760	30	40	GFEB	
CCOC(=O)[C@H](C#N)C(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	851604	XFEBWASWHYOUFZ-MRXNPFEDSA-N	381.344	2.733	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1	1571273	XYJIONFXQWFHCU-AEAXTBIWSA-N	388.405	2.531	30	40	GFEB	
COc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1OC	3472121	UUNZKOJRYOQQPB-LICLKQGHSA-N	399.266	2.779	30	40	GFEB	
C=CCN(CC(=O)N(C)CC(=O)Nc1ccc(F)cc1)Cc1cccs1	10226005	HWPSUKWIGUULKX-UHFFFAOYSA-N	375.469	2.972	30	40	GFEB	
CCCOc1ccc(OC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)cc1	12905721	XIWAJSNQPQXQTQ-UHFFFAOYSA-N	388.445	2.573	30	40	GFEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1	15816540	ZXZQEZJTXQUZMP-CQSZACIVSA-N	375.425	2.679	30	40	GFEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCN(C)CC3)c(=O)oc2c1	20760022	LRUAFIPACGTNON-UHFFFAOYSA-N	384.476	2.763	30	40	GFEB	biogenic
N#Cc1ccccc1CSCCNC(=O)CCc1nc(-c2ccncc2)no1	22318256	QPSQHPGVXLTZPC-UHFFFAOYSA-N	393.472	2.985	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N(CCC#N)Cc2cccnc2)cc1OCC	39979682	VHWAZXAACINCBG-UHFFFAOYSA-N	389.477	2.984	30	40	GFEB	
CCn1c(CNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)nc2ccccc21	48344098	XESUVPGMWBLCKD-UHFFFAOYSA-N	388.475	2.856	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)C1CCCCC1	102403899	ACDHXTPSECZNOP-YTLYVFJMSA-N	392.546	2.864	30	40	GFEB	
CCNC(=S)N/N=C/c1ccc(OCc2cccc(C(=O)O)c2)c(OC)c1	107627352	RXNQTLIKZWACTF-SRZZPIQSSA-N	387.461	2.790	30	40	GFEB	
C=CC(=O)N1CCC(C(=O)Nc2cnc(OC)c(C#N)c2)(c2ccccc2)CC1	1120692088	BGEUVHIVGHNVSI-UHFFFAOYSA-N	390.443	2.647	30	40	GFEB	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CF	4429627	HMQHDCRSYKWXAA-BULBTXNYSA-N	382.447	2.851	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)cn23)n(C)c1=O	10103811	RFVQSTLNUWENCY-HNNXBMFYSA-N	377.448	2.643	30	40	GFEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCCCC(=O)O)cc1OC	18128531	AZXRFSSGVGACJJ-SFHVURJKSA-N	391.420	2.633	30	40	GFEB	biogenic
C=CCN(Cc1cccs1)C(=O)CN(C)[C@@H]1CS(=O)(=O)c2ccccc21	89335319	SGMMRNNGCLUMHZ-QGZVFWFLSA-N	390.530	2.723	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3C)o2)C(=O)NC1=S	408903361	RNSPAOKOIOFPJX-XNTDXEJSSA-N	396.424	2.766	30	40	GFEB	
COc1ccccc1NC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36382469	XZWXQIBJVSKLGC-UHFFFAOYSA-N	388.449	2.810	30	40	GFEB	
C#CCOc1ccc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O	32111757	WKHUZBNZQJTVLA-MDWZMJQESA-N	379.235	2.568	30	40	GFEB	
CCCCCCn1c(N/N=C(/C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C	96306372	WXLMBLVEKMSPRP-QRVIBDJDSA-N	398.467	2.545	30	40	GFEB	
COc1ccccc1/C=N/N=c1\sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-]	5481328	FODDWMJTZBJPJM-IVUIJMHVSA-N	397.416	2.988	30	40	GFEB	
COC(=O)C1=C(C)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O	100277329	GVNVKNHGJICCEK-LDADJPATSA-N	392.411	2.664	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310823	IMCDAPJHEONLPF-UOOAFGRTSA-N	386.498	2.531	30	40	GFEB	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	795065	QXUMFNSIGIPGJV-FZKQIMNGSA-N	399.399	2.751	30	40	GFEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2cc(Br)ccc21	4554128	SOFVCXIDCBUFDK-QGZVFWFLSA-N	390.258	2.951	30	40	GFEB	
Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2N)cc1	5316062	OACJEAAQOKZKAM-UHFFFAOYSA-N	378.461	2.764	30	40	GFEB	
CC(C)[C@H](C)NC(=O)CON=C1CCN(C(=O)Nc2ccc(F)cc2)CC1	32936839	GAFKXWJPHFHEPY-AWEZNQCLSA-N	378.448	2.987	30	40	GFEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)c1	222648708	PERYXQARBSJLCW-UHFFFAOYSA-N	399.472	2.797	30	40	GFEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(Cl)ccc3C#N)C2=O)c1	408537268	UVWCCAIXXIOPFO-HNNXBMFYSA-N	396.790	2.822	30	40	GFEB	
COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OC(C)=O	409355928	FSZYHEZOPXIAIL-UHFFFAOYSA-N	387.779	2.572	30	40	GFEB	
CC(=O)Nc1cccc(-n2nnnc2Sc2ccc([N+](=O)[O-])cc2C#N)c1	13006334	CNSIBPRLKARUHQ-UHFFFAOYSA-N	381.377	2.552	30	40	GFEB	
Cc1cc(C)c[n+](-c2[nH]c(=O)sc2/C=N/NC(=S)Nc2ccccc2)c1	13496268	CDYLYEWVJPCVFY-UHFFFAOYSA-O	384.510	2.650	30	40	GFEB	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)c(OC)c1	19798165	LEAADVQIRHZSHS-IBGZPJMESA-N	385.416	2.761	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cccc(OCC)c2O)C1=O	409076386	BBQPXTIXCNCPCQ-RAXLEYEMSA-N	391.445	2.749	30	40	GFEB	
CN(C/C(O)=N/[C@@]1(C)CCS(=O)(=O)C1)Cc1ccc(Cl)cc1Cl	82094305	FEPVYTXIDSKMKJ-HNNXBMFYSA-N	379.309	2.959	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](C(C)C)N1CCC(C)CC1	40089281	NOEPJAGZAIBSLX-HXUWFJFHSA-N	386.540	2.669	30	40	GFEB	
CC(C)CNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1	585294642	STWSVIQIHQVVEY-AWEZNQCLSA-N	399.524	2.765	30	40	GFEB	
C[C@@H](CCc1ccccc1)NC(=O)c1cccc(S(=O)(=O)NCCC#N)c1	12797386	WXLNQGRWNLGTBV-INIZCTEOSA-N	385.489	2.630	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CC[C@@H](Oc3cccc4cccnc34)C2)cc1	244986214	JKUFJHPJSUUWIH-QGZVFWFLSA-N	379.441	2.948	30	40	GFEB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	3341065	SVEIZBZFTDLFFC-GIJQJNRQSA-N	397.818	2.871	30	40	GFEB	
C[C@]1(c2ccco2)NC(=O)N(CC(=O)c2cn(CCC#N)c3ccccc23)C1=O	8165625	MOJRXEDSFQSSIF-OAQYLSRUSA-N	390.399	2.798	30	40	GFEB	
C=CCN(CC(=O)Nc1ccc(C(C)=O)cc1)S(=O)(=O)c1ccccc1F	9447443	KOLLHGSWNBJBFQ-UHFFFAOYSA-N	390.436	2.844	30	40	GFEB	
CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@@H]1c1cccs1	12512495	LQJPZWROUGSEIE-QGZVFWFLSA-N	383.429	2.870	30	40	GFEB	
C#CCOc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)ccc1OC	13597530	WYYRZWXIZCJMNN-FQEVSTJZSA-N	391.379	2.804	30	40	GFEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)NC(C)C	15030258	GQCPAGYBYLSCDB-UHFFFAOYSA-N	387.461	2.700	30	40	GFEB	
N#Cc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1	16260527	CCVNXBCHKUCTFK-UHFFFAOYSA-N	382.379	2.803	30	40	GFEB	
CC(C)(C)OC(=O)NC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C#N)cc1	58006259	XQZTXDASYVJXEO-HNNXBMFYSA-N	379.482	2.626	30	40	GFEB	
CS/C(=N/N=C(\C)c1ccc(O)cc1O)N/N=C(\C)c1ccc(O)cc1O	100930588	AVNZMOZDMAPESY-ROUMAOROSA-N	388.449	2.966	30	40	GFEB	
CCOC(=O)Nc1cc(N[C@H](C)/C(=N\O)c2ccccc2)c([N+](=O)[O-])c(N)n1	104237501	QJICHFZOOUCRLU-CONVLBPTSA-N	388.384	2.819	30	40	GFEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)Cc2noc3ccccc23)CC1	252523114	BXEHEJMZNDNPIN-HDJSIYSDSA-N	377.404	2.538	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	408531383	GVDOWHKLQYUEDS-MRXNPFEDSA-N	393.399	2.773	30	40	GFEB	
C[C@@H]1CN(C(=O)N=c2ccn(-c3cccc(F)c3C#N)[nH]2)CCN(C2CCC2)C1	569320026	GABNFMJDVJKVNM-HNNXBMFYSA-N	396.470	2.643	30	40	GFEB	
N#Cc1cccc(C2(NC(=O)c3ccc(Cn4ccnn4)cc3)CCOCC2)c1	585123976	WBBIBRKVXMVOEK-UHFFFAOYSA-N	387.443	2.634	30	40	GFEB	
Cc1nc(N[C@@H]2CCCCCN(C(=O)[C@H](C)c3cnn(C)c3)C2)ccc1C#N	1615611451	MMGKVJOQBLXNTF-DNVCBOLYSA-N	380.496	2.982	30	40	GFEB	
CSc1nc(C2CCOCC2)cc(N2CCN(c3ccc(C#N)nc3)CC2)n1	1888868553	BTPYJEWKEWHUKB-UHFFFAOYSA-N	396.520	2.686	30	40	GFEB	
N#CC1(NC(=O)CN2CCC(C(=O)NCc3ccccc3)CC2)CCCCCC1	22845755	NRSVVEKKOXJKTB-UHFFFAOYSA-N	396.535	2.748	30	40	GFEB	
Cc1nn(CC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c(=O)c(C#N)c1C	25058080	AVBVKLPIYUXMMV-UHFFFAOYSA-N	394.431	2.802	30	40	GFEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)Cc1ccccc1N1CCOCC1	12516887	DUYUMVHCCGSWLF-QGZVFWFLSA-N	378.476	2.854	30	40	GFEB	
COc1ccc(/N=C2\SCC(=O)N2S(=O)(=O)c2ccc(F)cc2)cc1	3236295	MXANCGYEVCJWFM-VLGSPTGOSA-N	380.422	2.786	30	40	GFEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1	4523210	CLJIAAIRDOIQQN-YODDIOPGSA-N	382.445	2.651	30	40	GFEB	
COc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1Cl	6809422	CJMPKQAJLNRWQO-UHFFFAOYSA-N	378.775	2.532	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3cn4cccc(C)c4n3)cc2C1=O	16281240	XTNAXPLJELWEFW-UHFFFAOYSA-N	375.384	2.782	30	40	GFEB	
N#Cc1cnc(N2CCN(c3ccc(-c4ccccn4)nn3)CC2)c(Cl)c1	1775974218	DJOVNCCXLAABFN-UHFFFAOYSA-N	377.839	2.785	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)/C=C/c1ccccc1)C(=O)O2	100135788	XNZDGAQIFQIDBD-JSZSTJHOSA-N	383.425	2.978	30	40	GFEB	
COc1cc(C#N)cc(Cl)c1OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102907910	YPUUAGJSBIRRJH-CHWSQXEVSA-N	390.823	2.691	30	40	GFEB	
CCNc1nc(NCC)nc(N/N=C/c2cc(Br)ccc2O)n1	5716242	DQRAPZGGPUIWLZ-QGMBQPNBSA-N	380.250	2.649	30	40	GFEB	
CN(CC(=O)Nc1cccc(Cl)c1F)S(=O)(=O)c1ccccc1C#N	22991408	QEKDOKUVQALBFK-UHFFFAOYSA-N	381.816	2.610	30	40	GFEB	
CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccccc1C#N	29507485	UMOGCWBXNRLPRR-UHFFFAOYSA-N	383.473	2.696	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	33936352	GFXKVGAAFGMNAC-VOZBZGINSA-N	399.443	2.568	30	40	GFEB	
CC(C)/N=C(\c1cccs1)N1CCN(CC(=O)N2CCCCCC2)CC1	57991410	SRSFWLNLRYFKJU-QZQOTICOSA-N	376.570	2.923	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(NC(C)=O)ccc21	100875796	XKFVFJUJCFDEDY-VZCXRCSSSA-N	394.412	2.944	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3cccc(C(=O)O)c3C)C(=O)NC2=S)cc1	408752608	FGCPTMUESIRILE-UNUHRMFVSA-N	395.440	2.768	30	40	GFEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc([N+](=O)[O-])c1O	408936462	JYUWYDKFNKSQIC-CHHVJCJISA-N	377.269	2.571	30	40	GFEB	
C[C@@H](c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1	1889104471	JCIGRLYOOATCHY-SFHVURJKSA-N	391.506	2.758	30	40	GFEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(OCC(F)(F)F)nc2)c1	47194874	HWMXPXYDBAEQCC-UHFFFAOYSA-N	391.349	2.715	30	40	GFEB	
COC(=O)c1cc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc(C(=O)OC)c1	44842569	WUZHUXRJKNOFED-AATRIKPKSA-N	383.356	2.797	30	40	GFEB	
COc1ccc2c(c1)O/C(=C\c1ccc(OS(C)(=O)=O)c(OC)c1)C2=O	4478778	HAKVZUDCSWDULO-MFOYZWKCSA-N	376.386	2.658	30	40	GFEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CC3)c3ccccc23)C1=O	409132293	NTWVEKPPUVFCEP-YVLHZVERSA-N	379.441	2.589	30	40	GFEB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)Cc1ccccc1	8584799	NGBKFLTYGSREKK-WOJBJXKFSA-N	382.460	2.864	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CCC)cc1	8709110	QJXVUVCNISGDLG-UHFFFAOYSA-N	396.472	2.610	30	40	GFEB	
Cc1ccc(-c2nnc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)n2N)cc1	6558012	SUORWAWRONKXIT-CQSZACIVSA-N	384.509	2.791	30	40	GFEB	
C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccc(OC)cc3)CC2)cs1	225469395	LYQIQLKFTLEBMB-UHFFFAOYSA-N	385.533	2.700	30	40	GFEB	biogenic,in-vitro
CC(C)Oc1ccc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)cc1	13388771	WPJGRKSSXAJGPY-JXAWBTAJSA-N	384.505	2.975	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCN(c2ccccc2F)CC1	10326877	JEATWTQKMIEUBZ-UHFFFAOYSA-N	386.814	2.638	30	40	GFEB	
N#CC1(C(=O)NCCN2C(=O)S/C(=C/c3cccs3)C2=O)CCCC1	52736468	VCRWGONARGXZRW-JLHYYAGUSA-N	375.475	2.985	30	40	GFEB	
C[C@H](C(=O)Nc1ccccc1C#N)N1CCC(C(=O)NCc2ccccc2)CC1	10226219	DHZJROPDASTYPB-QGZVFWFLSA-N	390.487	2.914	30	40	GFEB	
Cn1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc2ccccc21	54882185	YDJWQVILPQUXCQ-UHFFFAOYSA-N	396.472	2.901	30	40	GFEB	
C=CCn1c(SCC2=N[C@@H]3C=CC=C[C@H]3C(=O)N2)nnc1-c1ccccc1O	111476940	DVUDHUBCMVOAOO-UKRRQHHQSA-N	393.472	2.568	30	40	GFEB	
Cc1nc(SCC(=O)NC[C@@H]2COc3ccccc3O2)c(C#N)c(C)c1C	5089476	WZBOFABYSWZQOL-OAHLLOKOSA-N	383.473	2.927	30	40	GFEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC	408869752	UDYLWBDWOWGOSI-VBKFSLOCSA-N	392.436	2.539	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)COc1ccc([N+](=O)[O-])c(OC)c1	66018043	IKAINIKRZIOKFB-UHFFFAOYSA-N	385.376	2.537	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	32507309	SNGVJMAXZIOWKH-DXNFXHBHSA-N	384.498	2.613	30	40	GFEB	
NC(=O)c1ccccc1OCC#CCNC(=O)CCC(=O)c1ccc(Cl)cc1	90743702	CKXYIBCQGKEMTG-UHFFFAOYSA-N	398.846	2.600	30	40	GFEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1	575613443	QQVINCYLRSZAEA-QGZVFWFLSA-N	391.880	2.980	30	40	GFEB	
C=CCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3	20841598	IQVJZNGCSOAHCH-UHFFFAOYSA-N	382.493	2.948	30	40	GFEB	
CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N	4699967	MERAPSXLKKRLRD-LJQANCHMSA-N	393.443	2.885	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)s1	6747776	HQIZOSRKVIIKSG-UHFFFAOYSA-N	385.474	2.923	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)NCc1ccccc1F	12762827	IJRGZLIYMWWNAO-JOCHJYFZSA-N	393.418	2.607	30	40	GFEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18199457	RVRIHIYYXOHDMV-LBPRGKRZSA-N	378.215	2.935	30	40	GFEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCCCC(=O)O)c(OC)c1	20112826	OGAKEOQWGPMAAJ-SFHVURJKSA-N	391.420	2.633	30	40	GFEB	biogenic
C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	21981448	GAKMQHDJQHZUTJ-VSZBBTLHSA-N	376.468	2.637	30	40	GFEB	biogenic
COc1ccccc1NS(=O)(=O)c1cc(C(=O)O[C@@H](C)C#N)ccc1F	23416743	PWDWWXSMPSUIKG-NSHDSACASA-N	378.381	2.704	30	40	GFEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224798564	IGNRZFFGBLOXDA-UHFFFAOYSA-N	391.445	2.872	30	40	GFEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)O)cc2)C1=O	408939057	LPGWBMQKXNZTQV-FOWTUZBSSA-N	392.367	2.616	30	40	GFEB	
CCOc1ccc([C@H]2[C@@H](Oc3cccc(C#N)c3)C(=O)N2CCOC)cc1OC	58202300	VCRCUBDTSVDKID-LEWJYISDSA-N	396.443	2.943	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101309974	SWZAKTYHERPVHS-JSKCELRFSA-N	380.535	2.951	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)[C@H]2CCCc3ccccc32)c1	29258781	YNEUTRAENNYRKY-FQEVSTJZSA-N	382.485	2.748	30	40	GFEB	
CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409408789	RONZMJCFYJMXET-LWWSYDQCSA-N	389.795	2.788	30	40	GFEB	
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)CCc3ccccc3)CC2)cs1	225471040	RHGZHGHHIGTENL-UHFFFAOYSA-N	397.544	2.651	30	40	GFEB	biogenic,in-vitro
COc1cc(OC)c([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1Br	98086259	DYSOZHLBZNCBPF-AWEZNQCLSA-N	385.283	2.848	30	40	GFEB	
COc1ccc(OC)c([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)c1	5408773	QKXFZYJNOBFTHL-SFHVURJKSA-N	399.399	2.587	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1F	102749795	VQLUWBJTCRVHQL-LFVOPCPISA-N	398.434	2.818	30	40	GFEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C#N)C1	947408	SBRXBFYWONWJFT-NSHDSACASA-N	379.441	2.979	30	40	GFEB	
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=S)NC(C)=O)cc2)c1O	1865591	MTMFZJHBOMWLPS-GIJQJNRQSA-N	388.405	2.893	30	40	GFEB	
C#CCOc1ccc(Br)cc1/C=C1\SC(NC(C)=O)=NC1=O	4548904	WKHUZBNZQJTVLA-JYRVWZFOSA-N	379.235	2.568	30	40	GFEB	
COc1ccc(CNc2nnc(SCC(=O)N(C)CCC#N)s2)cc1	12685244	HFCYLYVYWITPQO-UHFFFAOYSA-N	377.495	2.623	30	40	GFEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCCN(C)C)c(C)c2cc1Cl	13627596	JEWYNICTIAXSFI-UHFFFAOYSA-N	392.883	2.930	30	40	GFEB	
Cc1cc(CN2CCN(CCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2)on1	28892633	COJQYZCZISDWAW-UHFFFAOYSA-N	387.871	2.655	30	40	GFEB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C#N)[C@@H]3C2=O)cc1	108521273	SEBZZTURASCCMF-XSDIEEQYSA-N	383.407	2.928	30	40	GFEB	
Cc1cc(C)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1C#N	409411795	LJGUZSIVUSMUNN-UHFFFAOYSA-N	378.201	2.877	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2OC)N2NN=NC2=N1	2486334	ABYAXHZSIMLGJX-QGZVFWFLSA-N	391.387	2.603	30	40	GFEB	
C=CCn1c(SCC(=O)N2CCCC2)nc2sc3c(c2c1=O)CCC3	3267050	FGLGCXIMKWOKAY-UHFFFAOYSA-N	375.519	2.847	30	40	GFEB	
C[C@@H](OC(=O)Cc1ccc(N2CCCC2=O)cc1)C(=O)Nc1sccc1C#N	25118305	KVLVCHNNMORQCZ-CYBMUJFWSA-N	397.456	2.859	30	40	GFEB	
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	100367023	BDQNCUODBJZKIY-ROYUIVASSA-N	390.476	2.611	30	40	GFEB	in-man
N#Cc1ccccc1OCc1ccc(C(=O)NCc2ccc(C(N)=O)cc2)o1	48163945	QRVAKKQLQVVZOH-UHFFFAOYSA-N	375.384	2.759	30	40	GFEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2ccccc2c1=O	3421201	KELTXNSAVAZOEG-UHFFFAOYSA-N	382.470	2.944	30	40	GFEB	
COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1ccc(C)cc1	3947129	SSJYBNLIBZHCHE-SRZZPIQSSA-N	379.420	2.815	30	40	GFEB	
C=C(C)CCC(=O)N1CCC2(CC1)CN(C(=O)c1cncnc1C1CC1)CCO2	1615611354	KSIOICXPZXPFMH-UHFFFAOYSA-N	398.507	2.544	30	40	GFEB	
N#C[C@H]1C(=O)N=C(N2CCN(c3cccc(Cl)c3)CC2)NC12CCCCC2	14163015	ADVXSNVKMMWVHR-KRWDZBQOSA-N	385.899	2.790	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)cc1OC	18021738	DVCWSEUBSBJPOK-GOSISDBHSA-N	378.384	2.806	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccco2)/C1=C(\O)c1ccccc1	102877745	BDMBZAHGGWKHPV-GHNGSUTGSA-N	377.400	2.988	30	40	GFEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	11907262	QVAQNUNLCFAXHT-XRNNBIEOSA-N	392.424	2.717	30	40	GFEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)c1ccnn1C)Cc1ccccc1O2	12365590	QGDSVNAYYXFNMJ-QFIPXVFZSA-N	380.492	2.866	30	40	GFEB	
COc1cc(C/C(O)=N/S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1C	70017694	YDTQYMCMJFMSGC-UHFFFAOYSA-N	376.434	2.850	30	40	GFEB	
O=C(O/N=C1\[C@@H](NS(=O)(=O)c2ccccc2)[C@@H]2CC[C@@H]1C2)c1ccccc1	100967801	SFHXBSJRXGUTMZ-LLOOGULQSA-N	384.457	2.976	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)c1cc(-c2ccco2)cs1	1775968943	PIFKBFGFQDZNOE-HNNXBMFYSA-N	381.413	2.668	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)s1	24713299	NNFHCUOFIIQMLX-UHFFFAOYSA-N	375.519	2.825	30	40	GFEB	
C[C@H]1CCC[C@@H](CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)[C@@H]1C	22607991	ZPGJLPMCWHFEBI-ZNMIVQPWSA-N	398.960	2.867	30	40	GFEB	
CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1	57948664	VCYFINGTQXPORO-INIZCTEOSA-N	376.460	2.910	30	40	GFEB	
CCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1	5182983	ZIFAWFGCZHBHGG-UHFFFAOYSA-N	390.443	2.857	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	5445205	OWXLOONIYNFCLS-SELCWUDQSA-N	395.415	2.578	30	40	GFEB	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1	19798163	LEAADVQIRHZSHS-LJQANCHMSA-N	385.416	2.761	30	40	GFEB	
COC(=O)c1sc(NC(=S)NC(=O)c2cccc(F)c2)c(C#N)c1C	408624436	UAPJWXZPGPHHEA-UHFFFAOYSA-N	377.422	2.981	30	40	GFEB	
CCC(CC)CN(CCC#N)c1ncnc2c1ncn2C[C@H](O)[C@H]1CCCO1	1614994970	REPOCKTYCCUPNT-DLBZAZTESA-N	386.500	2.522	30	40	GFEB	
COc1ccc(S(=O)(=O)C2CCN(C(=O)c3cccc(C#N)c3)CC2)cc1	96099608	HGDPPHZGSFEMQV-UHFFFAOYSA-N	384.457	2.645	30	40	GFEB	
CC(C)Cn1c(S[C@H](C)C(=O)/N=C2/NCCS2)nnc1-c1ccncc1	32579412	NDIZUSMCEIFPGF-GFCCVEGCSA-N	390.538	2.696	30	40	GFEB	
CCn1c(SCC(=O)N[C@@](C)(C#N)C2CC2)nnc1-c1ccccc1OC	3408504	ATBHOCCUGIQHIL-IBGZPJMESA-N	385.493	2.874	30	40	GFEB	
N#Cc1c(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)sc2c1CCC2	5631113	XZBVNIKCIJQXDT-UHFFFAOYSA-N	382.199	2.755	30	40	GFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC	6479401	BQTLCIJFLNBJDE-FOWTUZBSSA-N	390.395	2.682	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2ccccn2)cc1	13640678	WEJPCUKVEKVQBZ-IBGZPJMESA-N	388.427	2.934	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639176	PTSCXJPCJBSKHS-INGRWJPNSA-N	390.889	2.737	30	40	GFEB	
N#CCN1[C@H]2CCCC[C@@H]2NC(=O)[C@H]1CC(=O)Nc1cccc(C(F)(F)F)c1	36006459	BCRNGWGECXYEPM-HRCADAONSA-N	394.397	2.669	30	40	GFEB	
COc1ccc(C(=O)NCCNc2ncccc2C#N)cc1Br	47253091	LMGSSQOAOXOBEV-UHFFFAOYSA-N	375.226	2.566	30	40	GFEB	
COc1cc2c(cc1OC)[C@@H]1C/C(=N/NC(N)=S)[C@@H](CC(C)C)CN1CC2	100168502	LCJCCSFHARYNRK-GFWBCYJCSA-N	390.553	2.858	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314588	VIVBWCZFXAWRFJ-MHXCMXBESA-N	384.498	2.782	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccccn1	102723322	MQNUDWUXLPPCEV-GHNGSUTGSA-N	383.448	2.747	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1	103959901	WQVVVSPCUNTLOW-WOOAAIBNSA-N	397.427	2.859	30	40	GFEB	
C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCC(=O)OC	408818847	QUFFXHAAZQSBDO-ZROIWOOFSA-N	377.418	2.642	30	40	GFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1O	408919115	SUAWJSRCKSHPRX-OBPPPDSMSA-N	387.233	2.542	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(OCC)c1	409044374	CJIIPHWKLKMRNI-LGIYMUJXSA-N	380.444	2.871	30	40	GFEB	
C[C@@H](CC(F)(F)F)CS(=O)(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	594754630	SNTFVLCXIMEKFA-HOCLYGCPSA-N	389.443	2.615	30	40	GFEB	
C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)NC1(C#N)CCCCC1	9074999	AFXMFIGCCDBWGH-GFCCVEGCSA-N	387.461	2.619	30	40	GFEB	
COc1ccc(N2C[C@H](C(=O)Nc3oc(C)c(C(C)=O)c3C#N)CC2=O)cc1	59267275	LOFARDGBHVZKMS-CYBMUJFWSA-N	381.388	2.663	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	5576907	MQDWRRKLSGTPRN-WOOAAIBNSA-N	398.434	2.818	30	40	GFEB	
COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C#N)cc1OC)CC2	7017239	HVXXJKRUGGWQRZ-UHFFFAOYSA-N	382.416	2.548	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(CC)cc2)n(C)c1=O	8654144	QCSGJZNHAZAXBI-UHFFFAOYSA-N	379.464	2.577	30	40	GFEB	
C#CCOc1c(/C=C2\SC(=S)NC2=O)cc(Br)cc1OC	408811049	KICDGHOCHKGMAC-WDZFZDKYSA-N	384.276	2.959	30	40	GFEB	
N#Cc1c(CCCNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]c1N	32829103	VFZWIYUEIXRXTR-UHFFFAOYSA-N	399.289	2.743	30	40	GFEB	
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C/c1ccccc1[N+](=O)[O-])c(C)[n+]2[O-]	5810842	OXDABLUUWWAFTE-CMDGGOBGSA-N	379.372	2.836	30	40	GFEB	
N#CCn1c(CSc2n[nH]c(N)n2)nc2scc(-c3ccccc3)c2c1=O	3431330	PJNVEFRGCGHNAW-UHFFFAOYSA-N	395.473	2.641	30	40	GFEB	
CCOCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	19707720	FQTOQMRLXNSBSY-UHFFFAOYSA-N	377.510	2.770	30	40	GFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@H]1C=C[C@H]2CC1	100795154	ZSHOUTZNZJEENY-OOPNFTMISA-N	375.222	2.686	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C[C@H]2C=CC[C@H]12	7932485	WRWBGCBVPYSDAY-DGJUHVGCSA-N	378.454	2.989	30	40	GFEB	
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(c2nccs2)CC1	54635413	NFXPAQXLUYCRNA-GFCCVEGCSA-N	375.885	2.817	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3cccc(C)c3)C(O)=N2)cc1	22607453	DIIQDPJWJTWGNK-MRXNPFEDSA-N	378.436	2.563	30	40	GFEB	
COc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)ccc1C	12861255	XBJQOIBBAHAFJN-UHFFFAOYSA-N	387.461	2.727	30	40	GFEB	
COc1cc(Br)c(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1OC	3582366	OSXMOBAGBJLNIR-APHBUQMISA-N	395.205	2.695	30	40	GFEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1)c1ccc(O)cc1	4590256	GQPVDBYXNQQVEL-LTNVFZTJSA-N	382.445	2.733	30	40	GFEB	
CCOC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	4738558	BJMMUSYKURMGFR-RSFOSLOZSA-N	397.362	2.604	30	40	GFEB	
CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCC/C2=N/O	4866116	OJDYZPFJDKLRFZ-MOSHPQCFSA-N	379.482	2.864	30	40	GFEB	
CC1=CC(=O)/C(=C/Nc2ccc3c(c2)nc(CN2CCCCC2)n3C)C(=O)O1	1565524534	IXJBTPUQYYMSOK-VBKFSLOCSA-N	380.448	2.885	30	40	GFEB	
CCCc1noc(CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)n1	30572859	SNHIDMMZWSLCRS-UHFFFAOYSA-N	381.480	2.561	30	40	GFEB	
C=CCn1c(N2CCN(C(=O)CC)CC2)nc2sc3c(c2c1=O)CCCC3	12391386	HPWPHWTZDORERK-UHFFFAOYSA-N	386.521	2.581	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1	6160941	VBOZQMQFGBYAIE-GOSISDBHSA-N	399.399	2.584	30	40	GFEB	
CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(F)cc1	226036596	MYGCGYODKWQGDR-UHFFFAOYSA-N	387.436	2.640	30	40	GFEB	
CC/C(=N/OC/C=C/Cl)C1=C(O)C[C@](O)(C[C@H](C)[S@](=O)CC)CC1=O	642772048	HCOUNBHCRODVOL-WAPMTMMISA-N	391.917	2.975	30	40	GFEB	
C[C@@H](NC(=O)Nc1ccc(F)cc1C#N)c1ccccc1NS(C)(=O)=O	97473644	IZNFOVJKZSGIAZ-LLVKDONJSA-N	376.413	2.952	30	40	GFEB	
Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=O)c4cnccn4)CC3)nc2c1	15936187	SSROVLRLKUCNHR-UHFFFAOYSA-N	386.459	2.866	30	40	GFEB	
CC#CCN1C(=O)N(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc21	1889031985	YTZSQPQICWPEAW-UHFFFAOYSA-N	386.429	2.862	30	40	GFEB	
C=CCn1c(=O)c(C(=O)NCCc2cccc(OC)c2)c(O)c2ccccc21	12416050	GXEQGCSZAXQEJV-UHFFFAOYSA-N	378.428	2.874	30	40	GFEB	biogenic
N/C(=N\OC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	41097704	IIOFGRXKGCKIOD-UHFFFAOYSA-N	380.231	2.977	30	40	GFEB	
N#CCn1c(CN2CCO[C@H](c3ccc(F)cc3)C2)nc2ccccc2c1=O	23186606	NDOCKAVKZUSVRH-IBGZPJMESA-N	378.407	2.633	30	40	GFEB	
COc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc(Br)c1O	4342108	RODVJVGCIFTMFL-ZDUSSCGKSA-N	379.214	2.633	30	40	GFEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)Nn1cnc2sc(C)c(C)c2c1=O	24828876	AZVVMEWLLRWVOS-UHFFFAOYSA-N	398.492	2.505	30	40	GFEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cccnc2)c2ccccc21	4368945	WGQZBEOWNBGTNO-ZCXUNETKSA-N	391.427	2.914	30	40	GFEB	
C=CCc1ccc(OCC(=O)N(C)Cc2ccc(C(=O)NC)cc2)c(OC)c1	7847337	ZXOOWKTUVXHYDE-UHFFFAOYSA-N	382.460	2.821	30	40	GFEB	
O=S(=O)(/N=C(\O)c1ccc(N2CCCC2)nn1)c1ccc(Cl)cc1F	84343676	GJQBOHARTMVUFP-UHFFFAOYSA-N	384.820	2.563	30	40	GFEB	
CCOC(=O)c1nnn(/N=C\c2ccc(F)cc2)c1OCC(=O)c1ccccc1	33304498	NLUMJGKALXDCQQ-UUYOSTAYSA-N	396.378	2.738	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C(C)C)n(Cc2ccco2)c1C	9834426	LENQQDYPDVPHIW-UHFFFAOYSA-N	399.480	2.916	30	40	GFEB	
Cn1c(NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)c(C#N)c(=O)n(C)c1=O	22194492	KRDALHVYTIRVTJ-SFHVURJKSA-N	399.454	2.681	30	40	GFEB	
CCCc1cc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)n(-c2ccccc2)n1	31756564	WZVWOWPOLMYRNS-UHFFFAOYSA-N	390.447	2.509	30	40	GFEB	
C=CCNC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1OC	35290423	CYUWJWMWNIDZRD-UHFFFAOYSA-N	381.461	2.732	30	40	GFEB	
CC(C)Cn1nc(C/C(O)=N/c2nc([C@H]3CCCO3)n[nH]2)c2ccccc2c1=O	95477249	TXBCPAOYIWUBMZ-MRXNPFEDSA-N	396.451	2.853	30	40	GFEB	
CCOC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2	218154434	SPOAXLUXUBSBRN-UFYCRDLUSA-N	385.441	2.901	30	40	GFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cccc([N+](=O)[O-])c3)o1)[C@H]1C=C[C@H]2C1	408718997	DRIHINXBEQZTTE-ZRFBJPMCSA-N	377.356	2.996	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O	409146869	UFIGAJQULYFTPI-GHRIWEEISA-N	377.400	2.783	30	40	GFEB	
CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC[C@@H](C(=O)OCC)C1	4111076	WJHMSNNJLVHLAU-HUUCEWRRSA-N	396.447	2.580	30	40	GFEB	
CCOC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c1	408740149	IXIAMLHBOWMOPB-GKXUUXLPSA-N	395.440	2.630	30	40	GFEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	226085881	LTUXLRRNTMHCQR-UHFFFAOYSA-N	399.472	2.555	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1	989190	GXHSGOVDZSRSOJ-CYBMUJFWSA-N	378.222	2.913	30	40	GFEB	
CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1C	5326441	UCLBQEBVGHRAGJ-AWEZNQCLSA-N	389.452	2.696	30	40	GFEB	
C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1-c1ccncc1	6908673	OSKRFVFPPLLBQM-UHFFFAOYSA-N	395.488	2.943	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)cn23)n(C)c1=O	12374115	LDNXEAUGFBKJTC-UHFFFAOYSA-N	383.839	2.677	30	40	GFEB	
CCOc1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12728585	LILPLKVFRDHSOS-UHFFFAOYSA-N	387.461	2.808	30	40	GFEB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C#N)N2C=Cc4ccccc4[C@@H]32)cc1	20443169	SEBZZTURASCCMF-ANULTFPQSA-N	383.407	2.928	30	40	GFEB	
COC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(\C)Cl)cc1)C(F)(F)F	100274280	DBWBCXKDTBZQQT-KMDAILJESA-N	382.722	2.755	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CCCCC1	102674595	UBPZZMZOYKGYFP-RGEMVIMISA-N	378.519	2.868	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	169690750	ZHUNRZLYKAYOQB-DRJJOTAUSA-N	375.222	2.686	30	40	GFEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224801705	PCOFWZILZWKGFR-UHFFFAOYSA-N	391.445	2.872	30	40	GFEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408534136	LLMBPNDQQQVWKR-GFCCVEGCSA-N	384.323	2.644	30	40	GFEB	
C#CCOc1cccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2Cc2ccccc2)c1	23089280	LFWGXVYAANKAQN-XPWALMASSA-N	376.500	2.561	30	40	GFEB	
CC1CCC2(CC1)NC(N1CCN(c3ccccc3F)CC1)=NC(=O)[C@H]2C#N	20636744	MCPFAUZUILHLKI-ZGOJQLDESA-N	383.471	2.522	30	40	GFEB	
O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)Nc1ccc2c(c1)OCO2	27299865	GLZOHZNCIMPRBK-UHFFFAOYSA-O	380.399	2.895	30	40	GFEB	
Cc1ccc(OS(C)(=O)=O)c([C@@H](CCOS(C)(=O)=O)c2ccccc2)c1	504672477	PLWNVVFBYMNKJD-INIZCTEOSA-N	398.502	2.832	30	40	GFEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Cl)cc1	224710231	XUZASBSUYXFPLG-UHFFFAOYSA-N	378.837	2.774	30	40	GFEB	
C=C[C@@H](C)n1c(=O)c2c(nc3n(-c4ccc(OCC)cc4)c(C)cn23)n(C)c1=O	5076208	RXKPHOBCRDOVHO-CYBMUJFWSA-N	393.447	2.593	30	40	GFEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc(C)cc(C)c2C#N)n1	4125433	VOWHGILYPTVOCB-UHFFFAOYSA-N	390.490	2.863	30	40	GFEB	
O=C(NC1=C(NC[C@H]2CCCO2)C(=O)c2ccccc2C1=O)c1cccs1	5072283	PRFAGOADNHKIMC-GFCCVEGCSA-N	382.441	2.537	30	40	GFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC[C@H]3C(=O)O)c(=O)oc2c1	6624047	QUFCIBGEBIYJIX-KRWDZBQOSA-N	385.416	2.674	30	40	GFEB	biogenic
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639523	CNFNNSLSVPLADE-LIPKEOFVSA-N	386.926	2.988	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O	8886743	WVRZUACKBQOYKG-FGZHOGPDSA-N	392.459	2.661	30	40	GFEB	
Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)n1C	3407061	DRRYSWZNUITYJY-UHFFFAOYSA-N	392.444	2.909	30	40	GFEB	
Cc1sc2nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n(C)c(=O)c2c1C	3507787	NAYDTWMHRGHBHZ-KRWDZBQOSA-N	378.523	2.758	30	40	GFEB	
O=C(O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccc1	19681028	SFHXBSJRXGUTMZ-WPMYYYLESA-N	384.457	2.976	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F)c1ccccc1	32504611	ZUPZJMIPSVNTEW-SJTPKYKMSA-N	390.461	2.741	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cc(C)cc2C)c1=O	51316052	GRDDRZIRKMDYNW-UHFFFAOYSA-N	377.444	2.913	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccccc1	104189189	YMYHXLPRNGVXEV-LFVOPCPISA-N	388.427	2.790	30	40	GFEB	
Fc1ccc(N=c2[nH]c3nonc3[nH]c2=N/N=C\c2c[nH]c3ccccc23)cc1	408721650	WJLYFUXBUUFYQX-YVNNLAQVSA-N	388.366	2.667	30	40	GFEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(I)cc1	409358633	MTLZNBKFLVTBFR-UHFFFAOYSA-N	391.168	2.589	30	40	GFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1	13693224	XEFUBVGBUNRATF-IBGZPJMESA-N	398.434	2.974	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	5375137	SXEDJOBHAVENOG-AYGAQVIVSA-N	386.926	2.988	30	40	GFEB	
Cc1c(C)n(CCN(C)C)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	6760305	ZGAQWNZOLRQGCP-FSJBWODESA-N	391.479	2.808	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C	245229157	OVOGMWCJRPZQPC-JAYUFEQRSA-N	380.535	2.951	30	40	GFEB	
C=CCOc1ccc(CN2C[C@H]3C(=O)Nc4ccccc4C(=O)N[C@@]3(C)C2)cc1	12231461	VUOIREQLGFFYGP-CVDCTZTESA-N	391.471	2.824	30	40	GFEB	
CNc1snc(C)c1C(=O)OCC(=O)Nc1ccccc1SCC#N	16554044	OUXZZMNFNRSIFM-UHFFFAOYSA-N	376.463	2.904	30	40	GFEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cc2n[nH]c(=O)c3ccccc23)n1	48012177	OBAUPBIXSFPAKC-UHFFFAOYSA-N	376.376	2.548	30	40	GFEB	
C=CCN1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)S/C1=N\c1nnc(C)s1	100259728	VLONXGZOAUMPFV-WUNLZOIISA-N	397.485	2.983	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225007638	RCJABVFRWRZBHC-UHFFFAOYSA-N	376.390	2.747	30	40	GFEB	
N#Cc1cnn2cc(CNC3CCN(Cc4ccc(F)c(F)c4)CC3)cnc12	555530186	FXEPELHMDFKWFE-UHFFFAOYSA-N	382.418	2.633	30	40	GFEB	
COC(=O)c1cc(OCC2CCOCC2)cc(B2OC(C)(C)C(C)(C)O2)c1	575444449	WVEUKXIQVMOXFK-UHFFFAOYSA-N	376.258	2.578	30	40	GFEB	
CCCCCCn1c(N/N=C(/C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	4713324	BBTIZRNTEVUFGB-QRVIBDJDSA-N	398.467	2.545	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc(F)c(F)c2)cc1	12765970	UQZASFIMRVWHTK-GFCCVEGCSA-N	380.416	2.920	30	40	GFEB	
COc1ccc(CN2CNC(=Nc3nc(C)c4ccc(C)cc4n3)NC2)cc1	19322405	RWXCFRGMHXQXIN-UHFFFAOYSA-N	376.464	2.853	30	40	GFEB	
O=c1cc2c(nn1C/C(O)=N/c1nc(Cc3ccc(F)cc3)n[nH]1)CCCCC2	95477315	MMZTZVIVNFSZNS-UHFFFAOYSA-N	396.426	2.648	30	40	GFEB	
CC(C)(C)Nc1ccc(/C(N)=N/OCC(=O)NCc2ccc(Cl)cc2)nc1	96003773	NJQRGEQPNKVLCG-UHFFFAOYSA-N	389.887	2.899	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	102436636	ZORIYZDRLYMSNI-LFVOPCPISA-N	397.427	2.772	30	40	GFEB	
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]1CC3=O	104004533	FSMSDFXVPLCDLY-OSSNZPLCSA-N	388.460	2.575	30	40	GFEB	
C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1	222728609	YWWVFXYZFSWRQR-KRWDZBQOSA-N	396.487	2.966	30	40	GFEB	
COc1cc(Br)c(/C=N/NS(=O)(=O)c2ccccc2)cc1OC	657566	GWCUCCVYGPUGFI-LICLKQGHSA-N	399.266	2.779	30	40	GFEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2394819	ISRZHQAQSCKPBO-LFWZTCNZSA-N	387.447	2.972	30	40	GFEB	
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1	4898038	MAZVPMCHVDAIRN-HRCADAONSA-N	382.464	2.909	30	40	GFEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)ccc1OCC#N	6479402	MESLDTDJQMEYCW-RVDMUPIBSA-N	391.383	2.572	30	40	GFEB	
CN(C(=O)COC(=O)c1cncc(Br)c1)C1(C#N)CCCCC1	7107615	LEYBWRUCVCOXDG-UHFFFAOYSA-N	380.242	2.686	30	40	GFEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O	12770957	IEXMLPPYYJAYSB-IBGZPJMESA-N	382.807	2.617	30	40	GFEB	
Cc1nc(-c2cccc(NC(=O)Cn3nc(C)c(C)c(C#N)c3=O)c2)cs1	14241686	OAXDUQIIOHFRSI-UHFFFAOYSA-N	379.445	2.802	30	40	GFEB	
CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)cc1	58160680	ZOTNQZNRUKWLGM-INIZCTEOSA-N	376.460	2.910	30	40	GFEB	
CC(C)CCn1c(Cn2ccc3nc(O)c(C#N)cc3c2=O)nc2cccnc21	67855478	QMXOPHSSMSHPJO-UHFFFAOYSA-N	388.431	2.813	30	40	GFEB	
N#Cc1c(NCC2(c3ccc(F)cc3)CCOCC2)cccc1S(N)(=O)=O	97104038	UZDKKXCCOMJHFY-UHFFFAOYSA-N	389.452	2.505	30	40	GFEB	
CCCCOc1ccc(S(=O)(=O)N/N=C2\C(=O)N(C)c3ccccc32)cc1	101206087	NKIVKWCSCIXGMJ-ZZEZOPTASA-N	387.461	2.525	30	40	GFEB	
C[C@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)c1cc2ccccc2s1	217517975	MJCUFVXBWJWSKC-FQEVSTJZSA-N	379.441	2.735	30	40	GFEB	
C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1	224318413	AAFMODZOFSQIQO-UHFFFAOYSA-N	396.494	2.888	30	40	GFEB	
COc1cccc(-n2nc(C#N)c(N3CCN(c4ccccc4F)CC3)n2)c1	256047732	OGJIDOYATXFGGU-UHFFFAOYSA-N	378.411	2.613	30	40	GFEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408813530	QOZVWWRPOIEIQU-LDADJPATSA-N	390.395	2.682	30	40	GFEB	
COC(=O)c1ccc(C)c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)c1	409240439	TYYLIXFJPJQZLY-OEAKJJBVSA-N	396.443	2.770	30	40	GFEB	
COc1cc(OC)cc([C@H](NC(=O)N[C@H]2CCCC[C@H]2C#N)c2nccn2C)c1	596105841	ZWRHGZXYLRNAIU-JVPBZIDWSA-N	397.479	2.908	30	40	GFEB	
COc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1OC	4275191	FKQUMHZEJXVTKZ-UHFFFAOYSA-N	385.445	2.794	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cc(=O)n2c(C)csc2n1	17187880	DFXUJTQADYYLSJ-UHFFFAOYSA-N	394.412	2.985	30	40	GFEB	
C=CCOc1c(/C=C(/Sc2n[nH]c(C)n2)C(=O)O)cc([N+](=O)[O-])cc1OC	409192357	WSIBBYCRCMDKAN-NTUHNPAUSA-N	392.393	2.813	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(O)c(Br)c1	222322097	WENBHONYSBZUPR-CBAMAVOSSA-N	387.233	2.542	30	40	GFEB	
CCc1c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cnn1-c1ccccc1	24471239	HRLDANZIDFBVGU-UHFFFAOYSA-N	386.459	2.664	30	40	GFEB	
Cc1cnc2c(S(=O)(=O)NCCNc3cccc(F)c3C#N)cccc2c1	32934563	OATUSLGUIAICBV-UHFFFAOYSA-N	384.436	2.944	30	40	GFEB	
O=C(C[N+]12CC[N+](CC(=O)c3ccc(F)cc3)(CC1)CC2)c1ccc(F)cc1	3279450	WVASJLGRPVJXNH-UHFFFAOYSA-N	386.442	2.691	30	40	GFEB	
N#CCOc1ccccc1C1=NO[C@@](CC(=O)O)(C(=O)Nc2ccc(F)cc2)C1	5483641	QGUQCPHMSBAWKD-FQEVSTJZSA-N	397.362	2.705	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CCOc3cccc(C)c3)cc2C1=O	14183544	IDLWEYCJNIWHOI-UHFFFAOYSA-N	378.428	2.928	30	40	GFEB	
COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1OC	17015285	WGQCYLCEKRFPPC-GOSISDBHSA-N	384.436	2.962	30	40	GFEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	20898370	LRJVLARNLZUKFX-UHFFFAOYSA-N	397.500	2.933	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101308996	BXVBMKOFKJDGFX-DXNFXHBHSA-N	396.534	2.733	30	40	GFEB	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@]2(C)C1=O)[C@]34C	256501564	IOSXSVZRTUWBHC-AHSBWFKDSA-N	388.460	2.819	30	40	GFEB	endogenous,in-man
N#C[C@@H]1CN(C(=O)NCC2(c3cccc(OC(F)(F)F)c3)CCC2)CCO1	594285623	LPTLCEOHQCIYED-OAHLLOKOSA-N	383.370	2.941	30	40	GFEB	
CCOc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1	3226824	BLPVBQVNEKDBHH-DPVSVIHHSA-N	375.406	2.971	30	40	GFEB	
Cn1c(NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)c(C#N)c(=O)n(C)c1=O	22194495	KRDALHVYTIRVTJ-GOSISDBHSA-N	399.454	2.681	30	40	GFEB	
COc1cc(/C(O)=N/S(=O)(=O)c2cccc(C(C)=O)c2)cc(OC)c1C	48559923	USTPVBCUIJUXNW-UHFFFAOYSA-N	377.418	2.908	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1	19582271	ZEEFAMXDVKDNQO-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
N#Cc1c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C(=O)O)nn(-c2ccccc2)c1=O	409195578	JGIXXXQNFHLIAB-FLIBITNWSA-N	388.339	2.881	30	40	GFEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC	12403565	DLYIETSNLZDTEC-RQZCQDPDSA-N	376.325	2.975	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)c(O)c1	20309588	ZAUJMZDQRXQGJU-LJQANCHMSA-N	396.443	2.541	30	40	GFEB	
C=CCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3cc(C)ccc3nc21	100627476	JQTVVEXBDVYMAA-UHFFFAOYSA-N	399.454	2.553	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1	29191460	IUYDBLSQCBSKRH-SFHVURJKSA-N	397.445	2.667	30	40	GFEB	
O=C1/C(=C\c2cccnc2)N(Cc2ccncc2)S(=O)(=O)c2ccccc21	13720075	UZVZXDXPCJKFGM-LDADJPATSA-N	377.425	2.905	30	40	GFEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N1CCc2ccccc2C1	14246371	IKUMIGCNNHGVQW-OAHLLOKOSA-N	391.427	2.669	30	40	GFEB	
CS[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(CC(=O)O)C(=O)N1CC(C)C	62716472	JEGGMTYAUIUAQK-SFHVURJKSA-N	392.433	2.736	30	40	GFEB	
Cc1cn(-c2ccc(C#N)cn2)[nH]c1=NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1	545893894	DUIZHWOADROYTF-UHFFFAOYSA-N	389.463	2.951	30	40	GFEB	
C[C@H](c1ccccc1F)N1CCC[C@H](N[C@H](C(N)=O)c2ccc(C#N)cc2)C1=O	580053893	CALUKETYJCMSNR-UAOJZALGSA-N	394.450	2.566	30	40	GFEB	
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1	13682877	PMQYDOLQJXFKSZ-GFCCVEGCSA-N	391.320	2.837	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC(Cn2ccc(B3OC(C)(C)C(C)(C)O3)n2)CC1	309932324	WTYMFEBWTWHESP-UHFFFAOYSA-N	391.321	2.829	30	40	GFEB	
N#Cc1c(NC(=O)Cn2cc(Br)c([N+](=O)[O-])n2)sc2c1CCC2	1025527	LTNWINJYZAZPQX-UHFFFAOYSA-N	396.226	2.614	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OC)c(OCC)c2)C1=O	4698993	KHUFCOPFQKBLFU-XYOKQWHBSA-N	381.226	2.935	30	40	GFEB	
N#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	5771214	AIIKWJSXUUTSGQ-RVDMUPIBSA-N	381.775	2.909	30	40	GFEB	
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(C#N)cc2)NC(=O)N1	6272793	VNFVPEUZVJEXGM-KRWDZBQOSA-N	377.360	2.733	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1	12547217	LFYVXRCOQIMEKP-HNNXBMFYSA-N	389.459	2.859	30	40	GFEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)COc1ccc(-n2cnnn2)cc1	16685184	KKEGTFGUULBXJO-UHFFFAOYSA-N	389.868	2.971	30	40	GFEB	
CCSc1nnc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)s1	215762680	DZDPYSMPNFSJDX-UHFFFAOYSA-N	377.480	2.548	30	40	GFEB	
COc1ccc(CN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1	2729233	ZJYPSOFQGKUIRG-VFOOBRQFSA-N	387.436	2.841	30	40	GFEB	
O=C(N1CCSCC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	3149862	WLTYBAPFZADURV-VIFPVBQESA-N	377.228	2.757	30	40	GFEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)C1=O	3579486	OBEMDQHYLAIXNX-GWJNGDFSSA-N	388.431	2.989	30	40	GFEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(Cl)c1	6345165	MYQGCDGTWRCECS-LGWXCPLXSA-N	392.846	2.951	30	40	GFEB	
Cc1cc(C)c(NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c(C)c1	12770968	UFGRBQHTPFFHFQ-JOCHJYFZSA-N	390.443	2.889	30	40	GFEB	
C=CCOc1ccc(C(=O)N[C@@H]2CCCN(c3ncc4c(n3)CCOC4)C2)cc1	19016094	ABQZZEOLOIMMGC-GOSISDBHSA-N	394.475	2.513	30	40	GFEB	
C=C(C)CN(CC)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1C	21179815	OCUSUWKTUJDUAL-INIZCTEOSA-N	388.493	2.844	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNC(=O)c2ccc3nsnc3c2)CC1	70929200	NAONZULGDNLIPY-UHFFFAOYSA-N	378.461	2.604	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	101307124	LBCVGWANJQIAMH-YEHYNYCHSA-N	396.534	2.733	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310619	MQXMRIWOXPASKK-YKHTYXQRSA-N	380.535	2.951	30	40	GFEB	
CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2393952	FVDICPYKECYOPI-DLBZAZTESA-N	395.507	2.968	30	40	GFEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1cccc([N+](=O)[O-])c1	2463639	GUQPTXMDDVWGQY-IAQYHMDHSA-N	387.417	2.973	30	40	GFEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21	4543416	YWPFMZODKFMPCW-QGZVFWFLSA-N	390.258	2.951	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])cn(Cc2csc(COc3ccc(F)cc3)n2)c1=O	12809088	XHAIPZHOWDOCGB-UHFFFAOYSA-N	386.364	2.851	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(OC)cc1OC	49551846	UFIGMGFZUIKSBC-GOSISDBHSA-N	383.404	2.709	30	40	GFEB	
COc1ccc(C(=O)N2CCC[C@H](C(=O)/N=C3/NCCS3)C2)c2ccccc12	52585528	PLWVYVVCEOFMKS-AWEZNQCLSA-N	397.500	2.920	30	40	GFEB	
N#Cc1ccccc1OCC(=O)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F	408562910	GRPKCEOHSDGTRU-GUYCJALGSA-N	381.354	2.966	30	40	GFEB	
N#Cc1ccc(OCC(=O)N[C@@H]2Cc3ccccc3O[C@H]2C(F)(F)F)cc1	600231338	FLJQPXPDUHIZFX-CRAIPNDOSA-N	376.334	2.988	30	40	GFEB	
CN(C(=O)C1c2ccccc2Oc2ccccc21)C1CN(c2nccnc2C#N)C1	1775972605	NCQIKLMYYPSBAU-UHFFFAOYSA-N	397.438	2.933	30	40	GFEB	
COc1cc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc(OC)c1OC	3219205	XLUQHDUIZRHAIW-UHFFFAOYSA-N	398.415	2.816	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc(F)c1	6785353	GOSSHUNXDNSCCC-WOOAAIBNSA-N	397.450	2.984	30	40	GFEB	
COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@@H](C)C1	13810179	JCDQSIUEFOHQCL-BBWFWOEESA-N	395.507	2.872	30	40	GFEB	
CN(CC(=O)Nc1c(C#N)oc2ccccc12)Cc1nc2ccccc2c(=O)[nH]1	40009524	IWFZOYZVHIKTRC-UHFFFAOYSA-N	387.399	2.611	30	40	GFEB	
COCc1cc(C)n(Cc2ccc(I)cc2)c(=O)c1C#N	408605210	LABCTUIGXOCLRO-UHFFFAOYSA-N	394.212	2.828	30	40	GFEB	
C#CCOc1c(Br)cc(/C=N/n2c(C)nnc2S)cc1OC	408874317	AAMKXUUWBSYBRV-LZYBPNLTSA-N	381.255	2.541	30	40	GFEB	
N#Cc1ccc(CN2CCOC[C@@]3(CC(=O)N(Cc4ccccc4)C3)C2)cc1	585104944	WGOJJMRANKGTMW-QHCPKHFHSA-N	375.472	2.809	30	40	GFEB	
C[C@@H](Oc1ccccc1C#N)c1nc(-c2ccnc(N3CCN(C)CC3)c2)no1	596601872	GOAUNGURAYSWBJ-OAHLLOKOSA-N	390.447	2.895	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3ccc(C(=O)OC)o3)nnc12	3365203	BYFQSTPSQVKTSN-UHFFFAOYSA-N	396.428	2.902	30	40	GFEB	
CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)CC1	4325527	WMQLPZYEQUYZNX-KRWDZBQOSA-N	393.491	2.865	30	40	GFEB	
COc1ccc(/C=N/Nc2ncnc3c2ncn3Cc2ccco2)cc1OC	5388881	VHKCCSKWFYEKIG-NUGSKGIGSA-N	378.392	2.931	30	40	GFEB	
CCCS(=O)(=O)c1ncc(Cl)c(/C(O)=N/c2ccccc2[N+](=O)[O-])n1	16753760	BCZYJLYNKXDTQD-UHFFFAOYSA-N	384.801	2.858	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	18169368	XVGQQHGKOOXVFC-IBGZPJMESA-N	398.434	2.974	30	40	GFEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)CCNC(=O)Cc2ccccc2)n1	40088564	ZSCKKRKZUHQDFK-UHFFFAOYSA-N	379.420	2.817	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(NC(C)=O)ccc21	100875822	XBESMGAHQAMNJL-ZPHPHTNESA-N	384.373	2.537	30	40	GFEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1	102787720	IGDWKHFZTYLLLU-KNTRCKAVSA-N	377.491	2.742	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)F)cc1	408564175	VRMHPVNMKFLXDR-GOSISDBHSA-N	389.333	2.825	30	40	GFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	408814374	PDEWMEUEFUOPBX-SFQUDFHCSA-N	390.395	2.682	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311951	PIQTZBRVMRXRRX-SGVFRHMUSA-N	379.290	2.615	30	40	GFEB	
CC(C)c1nc(CC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cs1	46747945	XQGZENLKKMOAHP-UHFFFAOYSA-N	385.493	2.895	30	40	GFEB	
C=CCN1C(=O)/C(=C\Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)N(CCCC)C1=O	5890449	AZNLOHATDNZPJC-NTCAYCPXSA-N	386.408	2.976	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	17014373	XSIGRFKLPIZKCH-SFHVURJKSA-N	396.399	2.864	30	40	GFEB	
NC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1	604418659	XBEXOLSNXOZCHB-UHFFFAOYSA-N	376.441	2.626	30	40	GFEB	
Cc1ncn(CC2CCN(c3nc4c(cc3C#N)CCCC4)CC2)c(=O)c1C	585630565	GKHFMWMWIQGDCE-UHFFFAOYSA-N	377.492	2.922	30	40	GFEB	
CCOC(=O)/C(C#N)=N/Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1	1652575	GPNWXXILFDZSAE-HKOYGPOVSA-N	375.388	2.549	30	40	GFEB	
COc1ccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	19961340	MOLZDMVMUFIAOL-CVEARBPZSA-N	387.399	2.746	30	40	GFEB	
COCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C\c1cccnc1)C2=O	20573718	PAZOSEOILOHBQO-UNOMPAQXSA-N	398.459	2.807	30	40	GFEB	
CC(=O)c1ccccc1NC(=O)CN1CCCN(c2ccccc2C#N)CC1	52801004	ZGQJDFPXUBZCJR-UHFFFAOYSA-N	376.460	2.912	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301939	HZOOHBNKUQOLLA-RGEMVIMISA-N	380.535	2.638	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304229	MDYSKIPZNCBXTH-KRGDBVFUSA-N	386.926	2.593	30	40	GFEB	
C#C[C@@](C)(CC)NC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl	4751422	RTWQXGGJRYSRML-INIZCTEOSA-N	389.304	2.966	30	40	GFEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	4992981	IVGMVAYNQNLSEB-FOWTUZBSSA-N	382.416	2.502	30	40	GFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	5108619	ZTKGCRSMNNWXNF-HNNXBMFYSA-N	399.472	2.749	30	40	GFEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccccc3)S2)cc1	9358619	TYZOUJSAJZIEJG-DDLUMYACSA-N	382.445	2.646	30	40	GFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1	9979652	VGKNKGWAGVHPDC-KRWDZBQOSA-N	391.471	2.881	30	40	GFEB	
N#C[C@H]1CN(C(=O)c2cnc3ccc(F)cc3c2)C[C@@]12C(=O)Nc1ccccc12	97022242	INLCPFCAIOFQJC-OYHNWAKOSA-N	386.386	2.860	30	40	GFEB	
C=CCn1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(S(N)(=O)=O)ccc21	100874579	WALBLEIEVPNQMZ-ZZEZOPTASA-N	387.486	2.586	30	40	GFEB	
CCOC(=O)C1=C(C)N=C(SCC#N)N[C@@H]1c1ccc(OC)cc1OC	408985950	BMWDIWONGBTGRH-MRXNPFEDSA-N	375.450	2.798	30	40	GFEB	
CSc1ncc(C#N)c(N2CCC[C@H](C(=O)N3CCC(F)(F)CC3)C2)n1	2298190172	GYIVEVQUBLXDKB-LBPRGKRZSA-N	381.452	2.544	30	40	GFEB	
CC(C)([C@@H](C(N)=O)c1nc(-c2ccc(Cl)cc2)cs1)[C@H](C#N)C(N)=O	28465556	JCZPTIDCKVLIMB-YPMHNXCESA-N	376.869	2.684	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccnc1	6136148	CRWWTYATKQGBBE-SFHVURJKSA-N	382.416	2.705	30	40	GFEB	
CCN1C(=O)[C@@H](CC(=O)NC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	4699869	DYNASWLPERPIEJ-QBHMUIJLSA-N	376.265	2.787	30	40	GFEB	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)/C=C1\NCCc2cc3c(cc21)OCO3	6623928	ANIFUBFDNVFJEE-OFFMQOAPSA-N	392.455	2.926	30	40	GFEB	biogenic
N/C(=N/OC(=O)COc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1	18161838	DYNOWEVPWDJJFP-UHFFFAOYSA-N	394.181	2.600	30	40	GFEB	
Nc1nc2n(n1)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2	18199298	OJOBGHXTNUZJOF-ZDUSSCGKSA-N	378.205	2.784	30	40	GFEB	
CC(C)(C)c1cn2nc(OCC3CCN(c4nccnc4C#N)CC3)ccc2n1	1888879565	JAUMPZHEIOFQTR-UHFFFAOYSA-N	391.479	2.984	30	40	GFEB	
C=CCOc1ccc(C2=NO[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1OC	101306603	RLVJYGUWIIGPPJ-MJGOQNOKSA-N	378.384	2.553	30	40	GFEB	
Cn1c(Oc2ccccc2/N=C\c2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O	103609903	PTWBBZHOBIAJMM-NDENLUEZSA-N	380.360	2.535	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2	4944421	DFHIMNCWMHXITP-NSHDSACASA-N	379.363	2.988	30	40	GFEB	
C=CCn1c(S[C@@H](C)C(=O)NC2CC2)nnc1[C@@H]1COc2ccccc2O1	6910576	COFCLQQRPVZMFG-LRDDRELGSA-N	386.477	2.736	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=C2\C(=O)NC(=O)N=C2O)c1	2797519	BFAGRMUMZOQHLO-UHFFFAOYSA-N	378.300	2.848	30	40	GFEB	
C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	408936463	JZFBGDQJHQQXNF-AQTBWJFISA-N	378.384	2.926	30	40	GFEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	4326278	WCLLFLOGMULJSH-BRJLIKDPSA-N	387.447	2.830	30	40	GFEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc3[nH]cnc3c2)CC1	40087121	GMANSEQHTHBVDS-UHFFFAOYSA-N	388.387	2.645	30	40	GFEB	
C=CCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	1884956	KCVWYKXZWONKLH-WYMPLXKRSA-N	386.415	2.670	30	40	GFEB	
CN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccc3c(c2)OCO3)c2cc(Cl)ccc21	4556181	KVMPDDASJGRMDH-XQASTXFUSA-N	385.803	2.905	30	40	GFEB	
C=C1[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	4746295	DBLSWDOECFKOLS-IYBDPMFKSA-N	382.332	2.882	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cs1	5040199	YLKTUHCZDFYAKY-UHFFFAOYSA-N	376.394	2.753	30	40	GFEB	
N#Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2	5153527	PIUGKEMCKZWGQA-UHFFFAOYSA-N	387.848	2.848	30	40	GFEB	
COc1ccc(/C=C2/S/C(=N\S(=O)(=O)c3cccs3)NC2=O)cc1	6146395	HJLZRJRRWXWJPM-FMIVXFBMSA-N	380.472	2.706	30	40	GFEB	
N#Cc1ccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)nc1	12813643	BSCHCBCMIAVUEG-UHFFFAOYSA-N	380.839	2.979	30	40	GFEB	
Cc1ccccc1NC(=O)Cc1cs/c(=N\N=C2/C(=O)Nc3ccccc32)[nH]1	17221920	AUPRAOINUDCVGL-UHFFFAOYSA-N	391.456	2.823	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1	19973885	ZNCLIKZLHUZVQH-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
C#CCn1cc(CN2CCc3c(nc(N4CCCC4)[nH]c3=O)C2)c2ccccc21	72335547	SNKKHYSMOCVHMX-UHFFFAOYSA-N	387.487	2.516	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309413	BYHLTRZUVFLGDZ-SMXHQDLGSA-N	380.535	2.951	30	40	GFEB	
N#C[C@@]1(CO)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218212482	BHNHTDKSYHTJQC-ULQDDVLXSA-N	392.274	2.891	30	40	GFEB	
CCOC(=O)COc1c(Br)cc(/C=N/NC=S)cc1OCC	408720065	WXKKNZMTOPLVCG-FRKPEAEDSA-N	389.271	2.670	30	40	GFEB	
C#CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409351383	VZDQDMGXGSHDII-UHFFFAOYSA-N	398.762	2.558	30	40	GFEB	
Cc1nc(N[C@H]2CCCCCN(C(=O)[C@H](C)c3cnn(C)c3)C2)ccc1C#N	1615611450	MMGKVJOQBLXNTF-BEFAXECRSA-N	380.496	2.982	30	40	GFEB	
Cc1ccccc1/C=N/N1CC(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	4045585	ORHVWISXJFVNAY-HPTBBYBNSA-N	386.455	2.953	30	40	GFEB	biogenic
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O	12770961	IEXMLPPYYJAYSB-LJQANCHMSA-N	382.807	2.617	30	40	GFEB	
Cc1cc(N2CCN([C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)nc(C(C)C)n1	12874119	AIQHDBRKUHORGC-QGZVFWFLSA-N	392.507	2.929	30	40	GFEB	
Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1cccc(C#N)c1	14196849	OOITVTHWNMRUFO-UHFFFAOYSA-N	380.473	2.898	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1	25608281	RVVXTZLJXJIASU-UHFFFAOYSA-N	399.878	2.814	30	40	GFEB	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCCC#N)C2(CCCCC2)C1	79048720	UELBYVZEBJUAIJ-UHFFFAOYSA-N	385.530	2.876	30	40	GFEB	
C[C@H](CC#N)Sc1ccccc1NC(=O)CN1CCC2(CC1)OCCO2	95953642	DZTFNYXWDXOFLV-OAHLLOKOSA-N	375.494	2.858	30	40	GFEB	
COc1cnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)nc1	100684653	STALPJYIUNSTLK-VXLYETTFSA-N	384.417	2.742	30	40	GFEB	
N#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCC(CO)(NCC2CC2)CC1	596267181	YOGFAHGPOMSFIL-UHFFFAOYSA-N	390.409	2.855	30	40	GFEB	
COC(=O)COc1cc(OC)ccc1C(=O)/C=C/c1ccc2c(c1)OCCO2	4023274	LLBYVGWMMRMNGH-XVNBXDOJSA-N	384.384	2.914	30	40	GFEB	biogenic
CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(C)nnc2S1	4518231	ZPKCZSLVIJVHMA-UHFFFAOYSA-N	387.421	2.823	30	40	GFEB	
CNC(=O)N(O)[C@H]1N(/N=C/c2c[nH]c3ccccc23)C(=S)SC1(C)C	4795101	TWFUXWZXEZPVGZ-VDLQQMNMSA-N	377.495	2.971	30	40	GFEB	
CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@@H]1c1ccccc1	6463340	WRLYZJLEHDQNAA-LJQANCHMSA-N	377.400	2.808	30	40	GFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1	12322883	CXRRGXUUYFORAC-GOSISDBHSA-N	392.415	2.803	30	40	GFEB	
Cn1c(=O)n(C)c2cc(/C=C3/S/C(=N/c4ccc(F)cc4)NC3=O)ccc21	15013737	QOZBUILGMWSBNK-MHWRWJLKSA-N	382.420	2.908	30	40	GFEB	
Cc1cccc(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O	58208422	IRFHCAWYIJQRHF-NRFANRHFSA-N	376.416	2.581	30	40	GFEB	
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(Cl)c1O	100301331	KNXNPAMPTIIXOG-ZUHFOGPMSA-N	386.835	2.831	30	40	GFEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)cc1	104638233	FCFZDZLLALWQGN-SUNADZICSA-N	376.368	2.786	30	40	GFEB	
Cc1nc2c(c(N3CCC(NC(=O)c4cccc(C#N)c4)CC3)n1)CCCC2	225739974	OOZVVTSDYRQHFN-UHFFFAOYSA-N	375.476	2.934	30	40	GFEB	
CCOc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1	408538169	YXYLQCITQZZGMX-HNNXBMFYSA-N	381.388	2.695	30	40	GFEB	
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)[C@@H](C#N)C1	79019158	UIMIJIRTPYTVHA-INIZCTEOSA-N	399.426	2.596	30	40	GFEB	
Cc1c(/C=N/Nc2ccc3[nH]c(=O)[nH]c3c2)c(O)n2c(nc3ccccc32)c1C#N	4714261	MREZAJJXEJFMFE-AUEPDCJTSA-N	397.398	2.989	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309980	SWZAKTYHERPVHS-MNGLYYNBSA-N	380.535	2.951	30	40	GFEB	
COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(=O)Nc1ccc(C#N)cc1	4997779	VFUNCCGAXBRYNW-CYBMUJFWSA-N	394.460	2.970	30	40	GFEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N)nn32)cc(OC)c1OC	18200845	RRNKZQZNDIEHMX-MRXNPFEDSA-N	399.451	2.544	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(C2=C[C@H](C(F)(F)F)[C@H](C#N)C(=S)N2)cc1	27026143	MTUIOIWGHRBRLT-RYUDHWBXSA-N	389.424	2.527	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)N=c3cc(C(F)(F)F)[nH][nH]3)CC2)c(F)c1	501276164	IKCDGDYLJPHOEC-UHFFFAOYSA-N	381.333	2.716	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(O)cc1	6432882	ZBQGLFWMZUUZJU-LDADJPATSA-N	392.437	2.777	30	40	GFEB	
C=CCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O	3452314	ZFYLDOKYLSEXRA-UHFFFAOYSA-N	397.456	2.787	30	40	GFEB	
COc1ccc(CN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(OC)cc2)cc1	4576145	IMUMDLNSCSXUPC-WXVFVKJXSA-N	399.472	2.711	30	40	GFEB	
COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1ccc(C#N)cc1	4997778	VFUNCCGAXBRYNW-ZDUSSCGKSA-N	394.460	2.970	30	40	GFEB	
CCOc1c(Cl)cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)cc1OC	6085403	GAAKHQRQBPFXEI-VXLYETTFSA-N	383.857	2.841	30	40	GFEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccc(Br)cc2)c1=O	6809415	LKBNXNBRMWAVBR-UHFFFAOYSA-N	393.200	2.633	30	40	GFEB	
C=CCOc1c(Br)cc(/C=N/NC(=N)N)cc1Br	6819950	NYDLSOSISSPKOY-OMCISZLKSA-N	376.052	2.593	30	40	GFEB	
CC(C)C[C@@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	13985408	BWLQURAEKUFYPV-FHWLQOOXSA-N	380.444	2.967	30	40	GFEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H](C)N3CCCC3)CCCCC2)cn1	19079827	FYSVHQSBLGVZGM-KRWDZBQOSA-N	382.508	2.695	30	40	GFEB	
CC[S@](=O)c1ccccc1C(=O)O[C@@H](C)C(=O)Nc1sccc1C#N	21621937	HCKLVUMSLWKETN-JPQMIFPKSA-N	376.459	2.931	30	40	GFEB	
CN(CC#CCNS(=O)(=O)c1cccc2cccnc12)Cc1ccccc1	90590667	ODFVEBLHJPJFFS-UHFFFAOYSA-N	379.485	2.649	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1cccc(OC)c1)C(=O)O2	100820587	QPYLYXFLRXUCIV-LFIBNONCSA-N	387.413	2.587	30	40	GFEB	
COC[C@H]1CC2(CCN(C(=O)C3(C#N)CCCC3)CC2)CN1Cc1cccnc1	1565546959	CIIPRBMVDLNLPX-HXUWFJFHSA-N	396.535	2.995	30	40	GFEB	
N#Cc1cnc(N2CCN(c3cc(C4CCOCC4)ncn3)CC2)c(Cl)c1	1888843526	LOLJJMSIAZINIY-UHFFFAOYSA-N	384.871	2.617	30	40	GFEB	
N#Cc1c(Cl)nsc1NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1	54124446	LDNQUGWNSKERJT-GFCCVEGCSA-N	375.885	2.982	30	40	GFEB	
Nc1ccc(S(=O)(=O)O[C@H](c2ccc(F)cc2)C(F)(F)[N+](=O)[O-])cc1	3012546	LCVJVMLIUXCTLT-CYBMUJFWSA-N	376.312	2.724	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nnc(-c2ccccc2)s1	12806354	XKXMOHCTEOAMFC-UHFFFAOYSA-N	379.445	2.953	30	40	GFEB	
Cc1c(C)n(CCO)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12	9305312	OXVDANWYNKWWEX-LSFURLLWSA-N	398.854	2.892	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)cc(C)c1	36638638	RAEIRWHVWNWYOK-UQNNGRDLSA-N	380.535	2.951	30	40	GFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1	40134677	IGDWKHFZTYLLLU-MNDPQUGUSA-N	377.491	2.742	30	40	GFEB	
COc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1C	96102887	QYWIGHJZDSXPEI-UHFFFAOYSA-N	387.461	2.502	30	40	GFEB	
Cc1cc(CN2CCC(CNC(=O)C(=O)Nc3ccccc3C#N)CC2)c(C)o1	43941079	JRCJQTAKYDZQFQ-UHFFFAOYSA-N	394.475	2.735	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1	18058484	SHWUQLBYVQDELI-MRXNPFEDSA-N	376.365	2.524	30	40	GFEB	
CCOC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)cc1	24841572	BQGHTVNGWRRYMY-UHFFFAOYSA-N	391.431	2.966	30	40	GFEB	
Cc1cc(N2CCN([C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)nc(C(C)C)n1	12874106	AIQHDBRKUHORGC-KRWDZBQOSA-N	392.507	2.929	30	40	GFEB	
O=C1/C(=N\N=c2\[nH]ccs2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	5947308	BMTKJWXDAVWSPV-SILNSSARSA-N	392.400	2.692	30	40	GFEB	
CCOc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1	18201192	XZVULQSOIMFNEU-OAHLLOKOSA-N	387.395	2.627	30	40	GFEB	
C=CCc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(OC)c1OC	409350079	XCLIAAJNUFFOHB-MDWZMJQESA-N	379.459	2.718	30	40	GFEB	
CO[C@H]1Oc2ccc(Cl)cc2C(=O)[C@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137796	UEPNYMYZKAVLNT-JUHMNFSHSA-N	394.836	2.554	30	40	GFEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccnc1)c1ccc(F)cc1	5409207	YUEWZOOIHCAHEP-WMZOPIPTSA-N	382.391	2.978	30	40	GFEB	
COc1cccc2cc(C(=O)NCC3CCN(c4nccnc4C#N)CC3)oc12	206603134	AWUZMBLYMVYRBC-UHFFFAOYSA-N	391.431	2.749	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1	20057866	YFIXPXGTXAMYNI-QGZVFWFLSA-N	386.473	2.897	30	40	GFEB	
O=C1CCCC2=C1[C@@H](c1ccncc1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607088	FJZFEZUIEONNPV-MRXNPFEDSA-N	377.448	2.720	30	40	GFEB	
CN(C)c1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(C#N)cc2)cc1	7278723	HTUPTRNHGURHQZ-HXUWFJFHSA-N	399.516	2.994	30	40	GFEB	
C=CCNC(=O)[C@H](C)OC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1	15816670	VQZAYVWKDIMVKN-KGLIPLIRSA-N	375.425	2.679	30	40	GFEB	
CCn1c(SC[C@@H](O)COc2ccccc2C#N)nnc1-c1cccnc1	601957661	VNGRHVNRFLZUGT-INIZCTEOSA-N	381.461	2.764	30	40	GFEB	
N#Cc1cc(Br)cnc1N1CCC[C@H](C(=O)N2CCSCC2)C1	1889109296	GQFDNLKVQYIVOJ-LBPRGKRZSA-N	395.326	2.508	30	40	GFEB	
CC(C)Oc1ccc(/C=C2/SC(N3CCN(CCC#N)CC3)=NC2=O)cc1	20025945	WPJGRKSSXAJGPY-NBVRZTHBSA-N	384.505	2.975	30	40	GFEB	
COc1c2c(cc3c1[C@@H](C/C(=N/O)c1ccc4c(c1)OCO4)N(C)CC3)OCO2	20111987	KBZQCVQWRVRLLK-YZLQOSHFSA-N	398.415	2.950	30	40	GFEB	biogenic
N#Cc1ccc(CN2CCCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	53702060	SOWJCDJQHAGGRB-UHFFFAOYSA-N	395.528	2.944	30	40	GFEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4ccc(Cl)cc4)c(=O)n(C)c3nc12	4912421	WJTDWYOGPXWTCS-UHFFFAOYSA-N	397.866	2.654	30	40	GFEB	
C=CCNC(=O)[C@@H](C)Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1	24976064	DVMRKICRROBYDA-SNVBAGLBSA-N	389.868	2.957	30	40	GFEB	
CC(=O)c1ccc(N2CCN([C@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)cc1	57948665	VCYFINGTQXPORO-MRXNPFEDSA-N	376.460	2.910	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCO)cc1	104129922	IYNHKIAFDABPFI-LFVOPCPISA-N	381.428	2.808	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)/N=c1\sccn1Cc1ccccc1	105382126	PBAQBXODAAJBEV-FLFQWRMESA-N	392.484	2.835	30	40	GFEB	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1ccsc1	59514387	PTDMJPKGCQJNDH-XDHOZWIPSA-N	381.465	2.959	30	40	GFEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N([C@@H](C)C(=O)Nc2ccccc2C#N)C1=O	7778415	IGFGBUJSUWOQCP-YEJXKQKISA-N	394.406	2.882	30	40	GFEB	
CCN1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)CC1	22932411	BDOTZTJKQBHYTN-UHFFFAOYSA-N	395.507	2.550	30	40	GFEB	
O=S(=O)(N=C1NCN(CCC2=CCCCC2)CN1)c1ccc(Cl)cc1	30874819	JVLUCCIWBOZPEQ-UHFFFAOYSA-N	382.917	2.685	30	40	GFEB	
C=CCn1c(C)nnc1SCC(=O)NCC1(c2ccccc2)CCOCC1	53423108	SPFGXAFRIVQXHS-UHFFFAOYSA-N	386.521	2.729	30	40	GFEB	
COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC#N)nnc12	3473479	GVCUOACCJUJAHV-UHFFFAOYSA-N	377.429	2.717	30	40	GFEB	
C=CCNC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(OC)cc1	4855292	YUSYJBGPYCTUPO-UHFFFAOYSA-N	381.461	2.732	30	40	GFEB	
COC1=C[C@H](C)[C@H]2C[C@H]3O[C@@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C	5051931	BDQNCUODBJZKIY-YLMCAPKTSA-N	390.476	2.611	30	40	GFEB	in-man
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	5408983	MFKOQFHTRXFXQD-DJJJIMSYSA-N	397.427	2.668	30	40	GFEB	
O=C(CSc1nn(-c2ccccc2)c(=S)s1)/N=C1/NC(=O)CS1	8969956	JXLFMKWFDPEMJR-UHFFFAOYSA-N	382.517	2.501	30	40	GFEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1	9592455	IWHKXWUXOWUTDG-UHFFFAOYSA-N	396.476	2.865	30	40	GFEB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(Cl)c(C#N)c1	10514893	CEPYPNARNAPCEL-UHFFFAOYSA-N	379.825	2.979	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639519	SWJIJXVZIGRTTI-KRGDBVFUSA-N	386.926	2.988	30	40	GFEB	
C/N=C1\S/C(=C/c2ccc(OC)c(I)c2)C(=O)N1C	100248807	LYQIGRSMAYMEGS-BGDPHZDFSA-N	388.230	2.832	30	40	GFEB	
CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cnnc2)ccc1OC	2220225	VFAFKAOASBHHSV-FOKLQQMPSA-N	380.404	2.925	30	40	GFEB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	2620124	XGNTWFKDMQUEAG-IBGZPJMESA-N	382.807	2.617	30	40	GFEB	
COc1cc(/C=N/Nc2cn[nH]c(=O)n2)ccc1OCc1cccc(Cl)c1	4749621	NTIQHCIMJKCNCC-AWQFTUOYSA-N	385.811	2.852	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(O)=Nc3ccc(C)cc32)nc1	6408242	QDZCNRFEFHLCLU-UHFFFAOYSA-N	387.465	2.838	30	40	GFEB	
COc1ccc([C@H]2c3c(nn(-c4ccccc4)c3O)NC(=O)[C@@H]2C#N)cc1OC	14163261	UARYPBAHMHUXLO-RHSMWYFYSA-N	390.399	2.819	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)cc1	16120852	WGZGDNVHVPOIPK-UHFFFAOYSA-N	395.234	2.893	30	40	GFEB	
C[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)N(CCC#N)c1ccccc1	16208438	KXPKMTMHFBBMLW-CYBMUJFWSA-N	382.376	2.669	30	40	GFEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	18068308	IMCDAPJHEONLPF-LGCYAQKOSA-N	386.498	2.531	30	40	GFEB	
COc1ccc2oc(C(=O)N3CCC[C@@H](Oc4nccnc4C#N)C3)cc2c1	225488568	GBOAOXUNARRRHE-OAHLLOKOSA-N	378.388	2.787	30	40	GFEB	
Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc([N+](=O)[O-])ccc3C)C2=O)c1	408530354	FCYHCTQMPJLMNA-OAHLLOKOSA-N	380.360	2.813	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310732	ICMBIPJOXDICQS-SVQNHAPJSA-N	380.535	2.951	30	40	GFEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CNC(=O)C(C)(C)C)c2)c1	12815895	DFJKHTZIUMNLME-UHFFFAOYSA-N	392.455	2.974	30	40	GFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC[C@H](C(=O)O)C3)c(=O)oc2c1	12895243	XIEHHNNKAYCHFX-HNNXBMFYSA-N	399.443	2.922	30	40	GFEB	biogenic
C=CCn1c(SCC(=O)NC(=O)NCC)nnc1-c1ccc(Cl)cc1	3535028	WOQKGFZFFKTBIU-UHFFFAOYSA-N	379.873	2.722	30	40	GFEB	
COc1ccc(/C=N\n2cnc3c([nH]c4cc(OC)ccc43)c2=O)c(OC)c1	33351887	ZCKRAJYDQHEEMX-YVNNLAQVSA-N	378.388	2.786	30	40	GFEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)OCCO3)=C2	79189990	FDALDBOPGSYOKX-UHFFFAOYSA-N	395.411	2.907	30	40	GFEB	biogenic
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(OC)c2)C(=O)NC1=S	408902575	KJDOMUZGPRCANL-YRNVUSSQSA-N	380.853	2.560	30	40	GFEB	
C=CCSc1nnc(NS(=O)(=O)Cc2ccc(C(=O)OC)cc2)s1	225200309	QKMRPPZVHQDHBK-UHFFFAOYSA-N	385.492	2.545	30	40	GFEB	
COc1cccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)OC)c1	96390560	WUGKNIGJSQWLQT-QGZVFWFLSA-N	387.823	2.663	30	40	GFEB	
CCOC(=O)C1=C(CSc2nc(C)c(C)c(C)c2C#N)NC(=O)N[C@@H]1CC	7060048	ULWLAYQSLJGYEZ-CQSZACIVSA-N	388.493	2.879	30	40	GFEB	
CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@H]1c1ccccc1	6463346	WRLYZJLEHDQNAA-IBGZPJMESA-N	377.400	2.808	30	40	GFEB	
Cc1ccc(-c2nnc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)n2N)cc1	6558010	SUORWAWRONKXIT-AWEZNQCLSA-N	384.509	2.791	30	40	GFEB	
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1	20057865	YFIXPXGTXAMYNI-KRWDZBQOSA-N	386.473	2.897	30	40	GFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccncc2)=C(O)C(=O)N1CCCN(C)C	20219579	MEKQVYINPRXTEY-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
COc1ccccc1[C@H](CNC(=O)C#Cc1ccc2c(c1)OCO2)N1CCCC1	83976226	GQPALKMFQUKDRS-IBGZPJMESA-N	392.455	2.729	30	40	GFEB	
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1cccc(C#N)c1	222772979	AUALRNQHHQVNOC-UHFFFAOYSA-N	399.472	2.669	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1	24177910	RYJZFEYVIUAAJD-UHFFFAOYSA-N	398.513	2.674	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301673	NDOKOQZANZYUIA-YKHTYXQRSA-N	380.535	2.638	30	40	GFEB	
Cc1nn(CC(=O)NCC/N=C/c2ccc(C(F)(F)F)cc2)c(C)c1[N+](=O)[O-]	2733926	PRYACHPMNJYMED-ZVBGSRNCSA-N	397.357	2.662	30	40	GFEB	
Cc1cccc(C(=O)OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)c1	3558846	JVIIDPAPHRXGKW-UHFFFAOYSA-N	380.400	2.870	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1	6160949	VBOZQMQFGBYAIE-SFHVURJKSA-N	399.399	2.584	30	40	GFEB	
C=CCn1c(SCC(=O)NCCCC)nnc1[C@@H]1COc2ccccc2O1	6590592	QDKNNYPYMJCUED-INIZCTEOSA-N	388.493	2.985	30	40	GFEB	
C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1	9580402	RSAWTZFALWHAQN-LFIBNONCSA-N	378.366	2.514	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2ccccc2n1	4966469	PYJYHKLGQQDTMN-UHFFFAOYSA-N	376.328	2.810	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O	409136076	WPZUWAPYVPUCHB-NTEUORMPSA-N	396.359	2.869	30	40	GFEB	
COc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)c(C(=O)O)c1OC	33941427	IOANHMBLSMAYNZ-UKWGHVSLSA-N	392.375	2.668	30	40	GFEB	
C=CCc1ccc(OC[C@H](O)CN2CCN(c3ccccn3)CC2)c(CC)c1	33519516	YYSJPURXBHROKQ-OAQYLSRUSA-N	381.520	2.934	30	40	GFEB	
CCOC(=O)/C(C#N)=N\Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1	31894952	GPNWXXILFDZSAE-MOHJPFBDSA-N	375.388	2.549	30	40	GFEB	
CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1	252516457	SPOAXLUXUBSBRN-VAMGGRTRSA-N	385.441	2.901	30	40	GFEB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N=C(\S)c1cccnc1	16958461	BADPPLNCWXSKIT-NTCAYCPXSA-N	380.429	2.608	30	40	GFEB	
CCOC(=O)[C@H](/N=C/c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	4429816	RFSMCCVWWTWLIZ-JURCDDRXSA-N	387.348	2.587	30	40	GFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2C#N)C1	4281169	XWCAOHZZCSPJRQ-UHFFFAOYSA-N	376.419	2.746	30	40	GFEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2)CC1	5319772	QMICYSYVMUDFMM-CPNJWEJPSA-N	384.396	2.701	30	40	GFEB	
CC1(C)Cc2c(C#N)c(OCCN3CCOCC3)nc(-c3ccco3)c2CO1	20714091	DAACDEBYRFNUKP-UHFFFAOYSA-N	383.448	2.776	30	40	GFEB	
C=CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)OC)cc2)c1	55723045	NEVXTZIXBPZJCZ-UHFFFAOYSA-N	376.434	2.686	30	40	GFEB	
N#CCOc1ccccc1/C=C1/C(=O)N(c2ccc3c(c2)OCO3)C(=O)N=C1O	59104946	KDBIEUAINORQIN-NTEUORMPSA-N	391.339	2.824	30	40	GFEB	
C#CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(S(C)(=O)=O)ccc21	100875472	NMNOQHBYKYYGBW-HNENSFHCSA-N	376.503	2.747	30	40	GFEB	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C	101276267	AMRRUHNLIMXIJD-QUJCMNEKSA-N	377.510	2.862	30	40	GFEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)[C@H]1C=C[C@H]2C1	104779802	QGWVMPNQBRCDIM-ZRFBJPMCSA-N	377.356	2.996	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cn3)c2C)C(=O)NC1=S	408964513	HLCYPDLVBNZLLU-MHWRWJLKSA-N	380.473	2.610	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)NC(=O)[C@@H]2CC[C@@H]2c2ccc(F)cc2)c(F)c1	529085999	XNCXKTDZUBTENK-IAGOWNOFSA-N	390.411	2.976	30	40	GFEB	
Cc1nnc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)s1	2736134	NRNNYIRDAHVTBW-UHFFFAOYSA-N	384.446	2.612	30	40	GFEB	
N/C(=N\O)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc1	4544087	PNGFFEAIRRGDEU-SLDRDFCHSA-N	389.411	2.885	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Br)CC(=O)N2	4944224	KGKDUXLOLGKCSF-SNVBAGLBSA-N	390.262	2.732	30	40	GFEB	
Cc1cccnc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O	6164576	YVJPDTMBBLHFJA-UHFFFAOYSA-N	393.472	2.553	30	40	GFEB	
CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)cc1	7995049	DLHYDNGUHXEZPE-UHFFFAOYSA-N	376.416	2.765	30	40	GFEB	
Cc1cc(N2CCN([C@@H](C)C(=O)Nc3ccc(C#N)cc3)CC2)nc(C(C)C)n1	12768563	QSMJLPCXTIZYJD-KRWDZBQOSA-N	392.507	2.929	30	40	GFEB	
N#CCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1	24169721	JMTWAIYOUOXVAN-UHFFFAOYSA-N	381.807	2.579	30	40	GFEB	
Cc1ccc(OCCN(C)C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)cc1	25078158	GCEGIUCCNOHIRQ-UHFFFAOYSA-N	391.475	2.996	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507524	HUOSMMHJPDLFRQ-DHPVUNSDSA-N	398.525	2.511	30	40	GFEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2cccc(C(=O)Nc3ccccc3)c2)c1=O	54453602	RCSKOYRDUQCLAX-UHFFFAOYSA-N	386.411	2.517	30	40	GFEB	
CC1(C)NC(=O)N(CC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)C1=O	58197779	WPAVOSMPHMSZSU-UHFFFAOYSA-N	378.388	2.619	30	40	GFEB	
COc1cc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1C	42338695	FEROYESLMXTIEU-UHFFFAOYSA-N	377.418	2.858	30	40	GFEB	
O=C1c2ccccc2C(=O)N1CC(=O)N1CCCS/C1=N\c1ccccc1	12541843	ANZCNJFWLMNGIX-MRCUWXFGSA-N	379.441	2.936	30	40	GFEB	
N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	8135625	XUCIQANUZVLCNW-HNNXBMFYSA-N	387.436	2.737	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318084	ZDJNAALVVZJKCG-YKHTYXQRSA-N	380.535	2.951	30	40	GFEB	
Cc1cccc(C(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)c1	4818553	XXWXZRHTVOJJPG-UHFFFAOYSA-N	377.452	2.566	30	40	GFEB	
C=CCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21	5899061	HPOQVUFROQOXIZ-KXEGMRRWSA-N	386.498	2.970	30	40	GFEB	
C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(CCc3cccs3)c2C)C1=O	7470745	AKOADUMMWMHJDX-UHFFFAOYSA-N	399.472	2.569	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)cc1	89851315	YTRWAIOQUWVTGS-KRWDZBQOSA-N	379.445	2.869	30	40	GFEB	
CCOC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OCC	408748439	AIERSNXDFYWWTE-JMIUGGIZSA-N	388.380	2.776	30	40	GFEB	
O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)c1ccc2c(c1)OCO2	36610912	GFWDBDRNCZTOFJ-UFWORHAWSA-N	397.416	2.660	30	40	GFEB	
Cc1nc(CN2CC3(CCN(C(=O)C4(C#N)CCCC4)CC3)CC2=O)cs1	2055796238	XWWQSNPFPMARGY-UHFFFAOYSA-N	386.521	2.877	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccccc2)N=C2N=NN[C@@H]21	2503892	WXVKFKNNYIHGFT-DLBZAZTESA-N	378.363	2.970	30	40	GFEB	
O=C(/C=C/c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	6494623	LEJOJWWMLSQUEM-XCVCLJGOSA-N	375.421	2.743	30	40	GFEB	
C=CCNC(=O)NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1	13063650	HULWZIMMXAMDTD-AGUYFDCRSA-N	398.550	2.544	30	40	GFEB	
CSc1ccc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1	18201246	WIUJBIYBNNKNJC-AWEZNQCLSA-N	389.436	2.950	30	40	GFEB	
C=CCN1C(=O)[C@H](CC(=O)NCCOC)S/C1=N\c1ccc(C)c(C)c1	18251844	DMFZUBSDTHHCJF-XOMICKMZSA-N	375.494	2.574	30	40	GFEB	
Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1	22141643	GKOHZALPZQFZDX-UHFFFAOYSA-N	397.456	2.522	30	40	GFEB	
Cc1ccccc1CNC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1	39935293	AIWMYLZJCVRAIO-UHFFFAOYSA-N	376.504	2.691	30	40	GFEB	
C=CCN(C(=O)COc1cccc(C)c1)S(=O)(=O)c1ccc(OC)cc1	40153254	IDPVHZKVJQXDAK-UHFFFAOYSA-N	375.446	2.786	30	40	GFEB	
COC1=CC([N+](=O)[O-])=C/C(=C\C=C2/N(CCO)c3ccccc3C2(C)C)C1=O	100316660	PHEFRWLXJCZFDC-BSJPVGLISA-N	382.416	2.860	30	40	GFEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O	101219091	VGXQDPVUMICOAF-BBDGVTCJSA-N	387.486	2.914	30	40	GFEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)OCC)c(Cl)c1	409374123	YRKGEPBWAIMLSI-CNHKJKLMSA-N	378.281	2.753	30	40	GFEB	
Cc1nc(N[C@H]2CCCCCN(C(=O)[C@@H](C)c3cnn(C)c3)C2)ccc1C#N	1615611453	MMGKVJOQBLXNTF-KXBFYZLASA-N	380.496	2.982	30	40	GFEB	
CC(C)c1nnc2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)c3ccccc3n12	57522531	GBHYVBKPIYLRHO-UHFFFAOYSA-N	386.415	2.678	30	40	GFEB	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	36517939	ZRZNJUXESFHSIO-OPNVEFBOSA-N	378.509	2.885	30	40	GFEB	in-vitro
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408803252	MYZHEKLYQRNOIA-GHRIWEEISA-N	378.384	2.926	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CC(OC)OC)[C@@H]2c2ccccc2)cc1	66088829	OBICKFCNOUKQSD-LJQANCHMSA-N	397.427	2.892	30	40	GFEB	
COc1ccc(/C=N\NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1	12032206	UYHVZEUGLOUBEA-BKUYFWCQSA-N	395.488	2.814	30	40	GFEB	
COc1cc(OC)c(OC)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	20754469	NLBYFLYTNMKSDE-RQZCQDPDSA-N	376.325	2.975	30	40	GFEB	
O=C1C(Br)=C[C@H]2[C@H]1[C@H]1[C@@H]3CC[C@@H]3[C@@]2(Br)C12OCCO2	103935947	IFVOJYBMKKNHBS-XXEXQKQCSA-N	390.071	2.627	30	40	GFEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OC(F)F)cc2OC(F)F)C1=O	3305663	NONWUSLKXWBJBK-GHHULDLGSA-N	377.294	2.944	30	40	GFEB	
CN(C)/C=N/S(=O)(=O)c1ccc(Oc2c(Cl)c(Cl)nn2C)cc1	100256779	XNCXBOMMIVVUAF-LZYBPNLTSA-N	377.253	2.798	30	40	GFEB	
CCCN(C(=O)CO/N=C/c1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1	7985179	DWBUNIWLCSLUMW-LANLRWRYSA-N	394.537	2.760	30	40	GFEB	
CO[C@H](C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1	69571241	OQOMTQYLQJJEQX-HNNXBMFYSA-N	398.362	2.770	30	40	GFEB	
N#CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409362677	SGGZDHLRDWZNEF-UHFFFAOYSA-N	399.204	2.649	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)ccc2OC)C1=O	409082967	UJAWDMMYLNYTCG-UVTDQMKNSA-N	391.445	2.662	30	40	GFEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(F)cc1	408961440	CGOWRAFGKJOTBG-FIMHLPJISA-N	385.420	2.924	30	40	GFEB	
N#Cc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1	35023202	NYWHQALDXIKBLQ-RLFYNMQTSA-N	389.333	2.662	30	40	GFEB	
C[C@H]1CN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)C[C@H](C)O1	19497363	MROCYMCMLGPOLN-ROUUACIJSA-N	386.455	2.917	30	40	GFEB	
Cn1cc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)Cc3ccccc32)cn1	575617883	APOXWOQOPKNTFX-FQEVSTJZSA-N	378.457	2.628	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	20028914	KTYPRPUOVCQBAI-LIXBPZJASA-N	399.443	2.568	30	40	GFEB	
COCCCN1C(=O)[C@@H](Oc2ccc(C#N)cc2)[C@@H]1c1cccc2c1OCCO2	58154824	RQWFIPMVTKDAQY-FPOVZHCZSA-N	394.427	2.697	30	40	GFEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Cl)cc1	2149056	PUDPZWLXKHNAED-LCLGRWFKSA-N	392.846	2.951	30	40	GFEB	biogenic
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc([N+](=O)[O-])cc4)c(C)nc3c2c1	2234681	HLCIGZKNVPMXFS-KEBDBYFISA-N	377.360	2.985	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1	408809340	GYNXOEKBLLQTOW-GZTJUZNOSA-N	393.355	2.826	30	40	GFEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1	31580946	JHELTBNDKPWMOV-KRWDZBQOSA-N	383.473	2.792	30	40	GFEB	
C#CCN1CCC[C@H]1C(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1	72270392	QMYYZULGYOIJDS-AEFFLSMTSA-N	382.439	2.679	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	36638736	DBVSDCNWSSHTSM-YZBRRQLBSA-N	384.498	2.782	30	40	GFEB	
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4213048	IKGBPSZWCRRUQS-QAHQDLQKSA-N	376.468	2.923	30	40	GFEB	biogenic,in-man
C=CCCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2csnn2)cc1	32709477	BVAPXLHRUWDEHU-UHFFFAOYSA-N	378.479	2.543	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1	5408733	JROKYHVVNFFSPS-SFHVURJKSA-N	383.400	2.921	30	40	GFEB	
COc1ccc(/C=C2\Oc3c(ccc(OS(C)(=O)=O)c3C)C2=O)c(OC)c1	12880015	IIXMSISMYFVABZ-MFOYZWKCSA-N	390.413	2.967	30	40	GFEB	biogenic
COc1cccc(NC(=O)CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)c1	57373779	IBAFYPIQEQOVLF-UHFFFAOYSA-N	386.839	2.729	30	40	GFEB	
C=CCOc1ccccc1[C@H]1NC(N)=Nc2nc3cc4c(cc3n21)OCCCO4	12630196	XCBPOQRIJKXBIB-IBGZPJMESA-N	391.431	2.859	30	40	GFEB	
C[C@@]1(c2cccc(C#N)c2)NC(=O)N(Cc2noc(-c3ccsc3)n2)C1=O	58185818	OXWULFXPMRPUNG-SFHVURJKSA-N	379.401	2.637	30	40	GFEB	
C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2	13510863	KBTCWMHSORHZSU-UHFFFAOYSA-N	389.503	2.946	30	40	GFEB	
CCOC(=O)c1cccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c1	409245057	MVDJBUIJWLEZLC-HAHDFKILSA-N	396.443	2.852	30	40	GFEB	
C#Cc1cccc(NC(=O)CN(C)C(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1	40146472	UNLVCBDWZKLVQS-INIZCTEOSA-N	382.847	2.970	30	40	GFEB	
N#Cc1cccc(NC(=O)COc2ccc(I)nc2)c1	79110475	NBWWXFLIPFPZEG-UHFFFAOYSA-N	379.157	2.575	30	40	GFEB	
CCOC(=O)COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OC	6954887	YIERMSNFFMRZHQ-WSDLNYQXSA-N	395.415	2.538	30	40	GFEB	
CC(C)c1c(NS(=O)(=O)c2ccccc2C#N)c(=O)n(-c2ccccc2)n1C	24425838	WCCALJLIHHELOS-UHFFFAOYSA-N	396.472	2.972	30	40	GFEB	
NC(=S)N/N=C\c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1	59419064	BQNKEGJEECEFBH-MOSHPQCFSA-N	390.513	2.743	30	40	GFEB	
C[C@@H](OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)Nc1ccc(C#N)cc1	12904363	QCBBRVYYVHGBND-CQSZACIVSA-N	385.464	2.713	30	40	GFEB	
COc1ccc2c(CCN/C(=N\C(C)=O)Nc3nc(C)cc(C)n3)c[nH]c2c1	4740393	GDWZHFCECOXKGD-UHFFFAOYSA-N	380.452	2.730	30	40	GFEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)nc2ccccc21	7738453	LKXRVJFAHXTQDG-LBPRGKRZSA-N	386.477	2.833	30	40	GFEB	
COc1ccc(C[C@H]2S/C(=N/N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)cc1	16916829	ULIFOLQMDDUESN-VXIUPONVSA-N	384.417	2.768	30	40	GFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(CN2CCN(C)CC2)cc1	41577155	KGPKTYNNDOOSQZ-KRWDZBQOSA-N	378.476	2.712	30	40	GFEB	
Cc1ccc(/C(=N/c2ccccc2)NC(=S)N2CCN(CCO)CC2)cc1	4320427	HWOJYIHBXWADNG-UHFFFAOYSA-N	382.533	2.558	30	40	GFEB	
C#CCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC	5743708	AAUQHLJZFPCNBM-XDHOZWIPSA-N	378.837	2.673	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1ccccn1)c1ccc(F)cc1	4626069	KQJDYICZPVIYSL-GOSISDBHSA-N	392.390	2.765	30	40	GFEB	
C=CCN1C(=O)[C@@H](CC(=O)NCCOC)S/C1=N\c1ccc(C)c(C)c1	18251846	DMFZUBSDTHHCJF-BSBNDGSWSA-N	375.494	2.574	30	40	GFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4)N4CCCN4[C@H]3C2=O)cc1	102684441	AIEHYSGHJADWJU-GUDVDZBRSA-N	392.846	2.747	30	40	GFEB	
Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)N(CCC#N)CCC#N	12852725	MMMJHFXIFRBAQN-UHFFFAOYSA-N	382.445	2.931	30	40	GFEB	
O=C(N[C@@H](Cc1ccccc1)C(=O)/N=C1/NCCS1)OCc1ccccc1	13007028	BSSREXAVRIJROT-KRWDZBQOSA-N	383.473	2.743	30	40	GFEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2cccc(Cl)c2)NCCc2c[nH]cn2)n1	13284149	RYDDSRVSJUCIEH-UHFFFAOYSA-N	397.870	2.911	30	40	GFEB	
COc1cc(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)ccc1OCC(=O)O	13350485	HNFIQBNKPKUCNG-XBXARRHUSA-N	397.427	2.891	30	40	GFEB	
N#Cc1ccc(CN2CCCN(C(=O)c3cc(Br)c[nH]3)CC2)cc1	14190548	BHKAXIBMOIWCBN-UHFFFAOYSA-N	387.281	2.997	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccccn1	5488692	YJFXAXJFDVWCBM-WOOAAIBNSA-N	397.450	2.984	30	40	GFEB	
C[C@H](OC(=O)c1cncc(Br)c1)C(=O)NC1(C#N)CCCCC1	6916937	ZHLUCNBITLSEHX-NSHDSACASA-N	380.242	2.732	30	40	GFEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32507613	ZFETVYZJCKNIIC-XUMKSBJFSA-N	379.290	2.615	30	40	GFEB	
COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)CO)cc1	218116608	XVJPUTVSDLCXFJ-KZNAEPCWSA-N	377.849	2.791	30	40	GFEB	
Cc1nc(-n2cccc2)sc1C(=O)NCC#CCOc1ccc2c(c1)OCO2	90730644	GRAWATDRIQELLV-UHFFFAOYSA-N	395.440	2.783	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1	102713623	PERNKZLQKWQVOO-LFVOPCPISA-N	397.427	2.777	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1F	4965247	MXEJAGMSSBLTLN-OAHLLOKOSA-N	376.457	2.961	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccncc1	6136149	NNRQFPCSWRWJJD-SFHVURJKSA-N	382.416	2.705	30	40	GFEB	
CCOC(=O)c1cccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1	4738557	BJMMUSYKURMGFR-CNPYVQQSSA-N	397.362	2.604	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1	5799894	QMDSOEZOGWYQAE-HVESIFNPSA-N	385.851	2.718	30	40	GFEB	
Cc1nc(-c2cccc(C(=O)NC3CCN(c4ccc(C#N)cn4)CC3)c2)no1	89718485	XIOLLUFXBILKQA-UHFFFAOYSA-N	388.431	2.711	30	40	GFEB	
C#CCOc1c(/C=N\N2C(=O)CSC2=S)cc(Br)cc1OC	409335218	ZMQYLUOODSPUES-APSNUPSMSA-N	399.291	2.664	30	40	GFEB	
CC1(C)OB(c2cc3cccnc3n2S(=O)(=O)c2ccccc2)OC1(C)C	953001996	VFLNXSRFNFDTRB-UHFFFAOYSA-N	384.266	2.573	30	40	GFEB	
C#Cc1cccc(Nc2ncnc3cc(OCCO)c(OCCOC)cc23)c1	34891972	MTLKTHNRZJKPRP-UHFFFAOYSA-N	379.416	2.751	30	40	GFEB	in-vitro
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(C)cn23)n(C)c1=O	4370342	PLKZLLVBJZKZTQ-UHFFFAOYSA-N	377.448	2.640	30	40	GFEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cc(Cl)ccc2C#N)C1=O	408535689	OKZKUWBGXCLBLY-CYBMUJFWSA-N	396.790	2.822	30	40	GFEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	408531374	GVDOWHKLQYUEDS-INIZCTEOSA-N	393.399	2.773	30	40	GFEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(Br)ccc1O)[C@H]1C=C[C@H]2C12CC2	408722367	HTVRLEKXQHTRMW-DVFSFYSVSA-N	387.233	2.686	30	40	GFEB	
COCCN(CCOC)[C@H]1C2=C(CCCC2)OS(=O)(=O)[C@H]1c1ccccc1	31772341	IXQKYTNSIZXGKS-PMACEKPBSA-N	395.521	2.879	30	40	GFEB	
CC(C)N1C(=O)CN(C(=O)Nc2ccn(-c3ccc(C#N)cc3F)n2)CC1(C)C	542030138	MPAXCWOLIVCKAQ-UHFFFAOYSA-N	398.442	2.746	30	40	GFEB	
O=C(/C=N/OCC(=O)N[C@H]1CCCc2ccccc21)Nc1ccc([N+](=O)[O-])cc1	5838282	KNWGAEGRKHEXTC-IUOVYFEOSA-N	396.403	2.730	30	40	GFEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)Cc2csc(C)n2)cc1	21234260	YTHCUFFZOZYDKT-UHFFFAOYSA-N	387.461	2.883	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccccc1CN1CCCC1	8231780	VNZOQAZDTYYSCY-UHFFFAOYSA-N	392.503	2.708	30	40	GFEB	
O=C(Nc1cccc(/C(O)=N/S(=O)(=O)C2CCCCC2)c1)[C@H]1CCCO1	58072445	LHZPAMRRYIMHEC-MRXNPFEDSA-N	380.466	2.771	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318081	ZDJNAALVVZJKCG-SYWZAZHRSA-N	380.535	2.951	30	40	GFEB	
Cc1ccc(-c2cc(NC(=O)Cn3cnc(C#N)n3)n(-c3ccccc3)n2)cc1	13007089	NPUWBCKBVCBZSY-UHFFFAOYSA-N	383.415	2.950	30	40	GFEB	
C=CCn1c(=S)sc2c(=O)n(CC(=O)Nc3ccc(F)cc3)cnc21	6850524	YHDPQZCTDGFLLU-UHFFFAOYSA-N	376.438	2.953	30	40	GFEB	
CN(C)c1ccc(CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(C#N)cc2)cc1	7278719	HTUPTRNHGURHQZ-FQEVSTJZSA-N	399.516	2.994	30	40	GFEB	
CCn1nc([N+](=O)[O-])c([C@H](C#N)c2nc3ccccc3n2CC)c(Cl)c1=O	15634837	JYIODCSWFVHREF-JTQLQIEISA-N	386.799	2.850	30	40	GFEB	
COCCN1CCC[C@]2(CN(Cc3ccc(F)c(C#N)c3)CC(F)(F)C2)C1=O	306140648	UZMQNKJNVWPPIL-IBGZPJMESA-N	395.425	2.794	30	40	GFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	408723296	QGWVMPNQBRCDIM-CGCVVEAISA-N	377.356	2.996	30	40	GFEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1	31580940	JHELTBNDKPWMOV-QGZVFWFLSA-N	383.473	2.792	30	40	GFEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NC3CC3)C[C@H]1C)C2=O	604405890	STWTXZKCKPYIRZ-HOGDKLEQSA-N	377.824	2.916	30	40	GFEB	biogenic
N#CCCN(C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)c1ccccc1F	10423019	HHAXMNHTSXJQSC-UHFFFAOYSA-N	384.342	2.728	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1O	8856136	FNZWPOYLFOLJND-UHFFFAOYSA-N	399.428	2.769	30	40	GFEB	
CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)n1	40040119	CTZJSQHWVMPOTN-ZDUSSCGKSA-N	399.472	2.936	30	40	GFEB	
COc1cc2c(cc1OC)N1CC(=O)C(c3nc4ccccc4s3)=C1NC2=O	101240115	BOUVVAPHQHABBM-UHFFFAOYSA-N	393.424	2.815	30	40	GFEB	
COc1cc2cc(C#N)c(SCC(=O)NC[C@H]3CCCO3)nc2cc1OC	1355230	LOQLDUUGRHMUGV-CQSZACIVSA-N	387.461	2.511	30	40	GFEB	
C=CCN(CC=C)C(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O	6427968	MZQZITXREBSTOQ-UHFFFAOYSA-N	389.407	2.819	30	40	GFEB	
C=CCN(CCc1ccccc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	58193327	KDSXAOAEVBLUIK-UHFFFAOYSA-N	379.503	2.510	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1	5045085	KKDALJXJXBPKHC-LJQANCHMSA-N	397.427	2.934	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc1Br	226694090	MBOJTMSKDIDBCS-NJBDKOPYSA-N	389.249	2.989	30	40	GFEB	
COC1=CC(=O)c2c(c(O)c3oc4cc(OC)cc(C)c4c(=O)c3c2O)C1=O	5765165	ZOQMSOSJEWBMHP-UHFFFAOYSA-N	382.324	2.584	30	40	GFEB	biogenic,in-vitro
COc1cc(/C=N/n2cnnc2)ccc1OCCOCCOc1ccc(C)cc1	2883981	GNKDZYDBSSAQEL-ZVHZXABRSA-N	396.447	2.952	30	40	GFEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nc2nc(C)cc(C)n2n1	3357569	AGIOCMRGZPVSDA-UHFFFAOYSA-N	396.476	2.789	30	40	GFEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1	22803802	RBHYHHMMSVNWSJ-UHFFFAOYSA-N	392.507	2.626	30	40	GFEB	
COc1cc(OC)cc([C@@H](NC(=O)c2cccc(C#N)c2)c2nccn2C)c1	24022025	KEGUSSUKVZFMFC-LJQANCHMSA-N	376.416	2.828	30	40	GFEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1	95460935	RJKBIICPVGADTQ-UHFFFAOYSA-N	398.858	2.799	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315317	HTDSGLBLFRDTQN-OZBMMWBBSA-N	398.525	2.511	30	40	GFEB	
Cc1nc(O)nc(N/N=C\c2ccc(O)cc2)c1C(=O)Nc1ccc(O)cc1	104296842	NPPWZNMIBMBJEY-JMIUGGIZSA-N	379.376	2.600	30	40	GFEB	
O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccccc2)C=C1)c1ccccc1	1646591	YODFJCBPGULAKA-UHFFFAOYSA-N	386.454	2.772	30	40	GFEB	
CCOC(=O)C(=O)O/N=C(\N)c1c(-c2c(Cl)cccc2Cl)noc1C	4280866	VZRQULYTVWNADS-UHFFFAOYSA-N	386.191	2.683	30	40	GFEB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	6789452	WOLQJYIOWKRZKG-LJQANCHMSA-N	382.807	2.617	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	32507264	OQRMBXMPDVWHLG-WMEZAZGNSA-N	396.534	2.733	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNC(=O)Nc2ccc3c(c2)OCO3)CC1	70929516	LHLQKMPMNJPUDT-UHFFFAOYSA-N	379.420	2.720	30	40	GFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102934833	GSSMFZGFAAQQHS-NHFXJNLRSA-N	394.471	2.987	30	40	GFEB	
CN(C)c1ccc(-c2nc(SCC(=O)N3CCCCC3)nc(O)c2C#N)cc1	2758537	CXSMCGDZVDGXTM-UHFFFAOYSA-N	397.504	2.891	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(C2=C[C@@H](C(F)(F)F)[C@H](C#N)C(=S)N2)cc1	27026137	MTUIOIWGHRBRLT-NWDGAFQWSA-N	389.424	2.527	30	40	GFEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccc(Br)o2)CC1	48332951	VIQONJOAQBRGOJ-UHFFFAOYSA-N	391.225	2.742	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314585	VIVBWCZFXAWRFJ-DBOZTHHTSA-N	384.498	2.782	30	40	GFEB	
Cc1cc(C)n2c(C#N)c(C(=O)N/C=N\OCc3ccc(Cl)cc3)nc2n1	13285613	GQKNYGDIIGBUHN-UHFFFAOYSA-N	382.811	2.761	30	40	GFEB	
COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(OC)c([N+](=O)[O-])c1)NCC2	5307467	IOMVLBNQDMRVDL-PTNGSMBKSA-N	384.388	2.990	30	40	GFEB	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccn2)C2=C1C(=O)CC(C)(C)C2	5345043	LBOQYEZGVMILTJ-SFHVURJKSA-N	395.381	2.504	30	40	GFEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC)C2=O)cc1OCC	409221045	JWOREQSMZYPAME-MDWZMJQESA-N	393.237	2.772	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cccnc1	408533682	KMGPNZBVFQYHDD-CYBMUJFWSA-N	376.294	2.702	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	33936351	GFXKVGAAFGMNAC-DPZKZMLUSA-N	399.443	2.568	30	40	GFEB	
N#Cc1ccc(OC2CCN(C(=O)c3cncc(Br)c3)CC2)nc1	90607617	JOWHMLBBGGKUOM-UHFFFAOYSA-N	387.237	2.794	30	40	GFEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccco2)C2=C1C(=O)CC(C)(C)C2	5271328	VOENCLABGJHDHP-QGZVFWFLSA-N	384.354	2.702	30	40	GFEB	
CCOC(=O)Nc1cc(N[C@@H](C)/C(=N/O)c2ccccc2)c([N+](=O)[O-])c(N)n1	17141891	QJICHFZOOUCRLU-XZXCRHMFSA-N	388.384	2.819	30	40	GFEB	
Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NCC(=O)O)n2)o1	8382612	TWNBSDKQVBQCBR-UHFFFAOYSA-N	399.350	2.833	30	40	GFEB	
N#Cc1ccc(CN2CCCN(c3ccc([N+](=O)[O-])c4nonc34)CC2)cc1	11380571	ZSRBWJREXLRCII-UHFFFAOYSA-N	378.392	2.715	30	40	GFEB	
C=CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1	217485530	UXVJPAYBASBVED-UHFFFAOYSA-N	390.461	2.512	30	40	GFEB	
Cc1ccc2cc(C#N)c(NCCNC(=S)NCCCN(C)C)nc2c1C	4964323	MAIIBAMIQRMXEF-UHFFFAOYSA-N	384.553	2.551	30	40	GFEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	6613955	RIDQLDGJPZFTQA-KRWDZBQOSA-N	378.881	2.532	30	40	GFEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N)nn32)cc(OC)c1OC	18200847	RRNKZQZNDIEHMX-INIZCTEOSA-N	399.451	2.544	30	40	GFEB	
N#CC(C#N)=c1s/c(=C\c2ccc(F)c(F)c2)c(=O)n1-c1ccc(Cl)cc1	32666011	QLNOSPLPMLCOEA-IUXPMGMMSA-N	399.809	2.857	30	40	GFEB	
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35336560	FNVWNVGXEGGXJE-RRFJBIMHSA-N	375.494	2.922	30	40	GFEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/NC(=S)Nc2ccccc2)c1	4180712	IEXZVUINFDWAES-CPNJWEJPSA-N	385.449	2.752	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccccn2)cc1	19973521	QVNJUFMWHNHFOL-GOSISDBHSA-N	396.399	2.533	30	40	GFEB	
CN(C)c1cc(N(C2CC2)C2CCN(C(=O)c3ccc(C#N)cc3)CC2)ncn1	1849149641	QWNIXGMJSMCROT-UHFFFAOYSA-N	390.491	2.688	30	40	GFEB	
COC(=O)c1cc(C(=O)OCc2cn3ccccc3c2C#N)cc([N+](=O)[O-])c1	32871664	HQUDJNZHIMVEDZ-UHFFFAOYSA-N	379.328	2.863	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(F)ccc3C)cc2C1=O	3508340	LRXYZRUIEIMBCT-UHFFFAOYSA-N	396.374	2.712	30	40	GFEB	
C[C@]1(c2cccc(C#N)c2)NC(=O)N(Cc2nc(-c3cccs3)no2)C1=O	58215370	VGHSBLXSSCHABP-GOSISDBHSA-N	379.401	2.637	30	40	GFEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(O)c(OC)c4)c(C)nc3c2c1	2233434	UDFZKCSPZZCDBG-UFFVCSGVSA-N	378.388	2.791	30	40	GFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc3c(c2)OCO3)S1	409078077	GLQKQVOTXVUMEG-ZROIWOOFSA-N	389.429	2.763	30	40	GFEB	
COc1ccc([C@H](C)NC(=O)N2CCN(c3ncccc3C#N)CC2)c(OC)c1	71804990	FHEXCAPLADVHPK-HNNXBMFYSA-N	395.463	2.563	30	40	GFEB	
C=CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409364811	MCBYIIFYNLEOAL-UHFFFAOYSA-N	381.388	2.566	30	40	GFEB	
N#CC(C#N)=c1s/c(=C/c2ccc(F)c(F)c2)c(=O)n1-c1ccc(Cl)cc1	97993609	QLNOSPLPMLCOEA-CAOOACKPSA-N	399.809	2.857	30	40	GFEB	
C=CCn1c([C@@H](O)CC(C)C)nnc1N1CCN(Cc2cccs2)CC1	1121658449	UJAYMODTSMRRSG-KRWDZBQOSA-N	375.542	2.927	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(C(=O)O)cc3C)C(=O)NC2=S)cc1	16292813	KUFFTQZDPCPLJI-UNUHRMFVSA-N	395.440	2.768	30	40	GFEB	
CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](CC(=O)c3ccccc3)S2)cc1	8450268	LGRGWKZDDPUAIA-PKIWBCANSA-N	380.473	2.947	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H]2CCSc3ccccc32)cc1	40131093	ZKRHMJWRJUWVCY-KRWDZBQOSA-N	386.498	2.826	30	40	GFEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1	102747765	DADYYVJTAAEIQV-WOOAAIBNSA-N	398.434	2.818	30	40	GFEB	
CC(=O)c1cc(CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)oc1C	23438444	FYBANYADJDVARJ-UHFFFAOYSA-N	379.460	2.939	30	40	GFEB	
CC[C@@]1(C)NC(=O)N(CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C1=O	9549581	VRRHQCDWUHNPBK-OAQYLSRUSA-N	377.400	2.851	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(C2=C[C@@H](C(F)(F)F)[C@@H](C#N)C(=S)N2)cc1	27026126	MTUIOIWGHRBRLT-VXGBXAGGSA-N	389.424	2.527	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	35311184	GEXPSGXEDGPCSY-ZTGMJEERSA-N	392.499	2.858	30	40	GFEB	
CCc1cccc(C)c1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	16741124	INNZXLPHOUWGPS-VVWDJWGFSA-N	380.535	2.815	30	40	GFEB	
C[C@@H](CC(F)(F)F)CS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	594754629	SNTFVLCXIMEKFA-GOEBONIOSA-N	389.443	2.615	30	40	GFEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1	3283978	AIUVZUSJFRCOKC-UHFFFAOYSA-N	396.790	2.859	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101314005	QZDKFNDYVNWCQD-PTTFWAKNSA-N	390.889	2.737	30	40	GFEB	
CCN1CCC[C@@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)cc3)cs2)=C1N	9547957	ZIDFTMDAFUUMRJ-OAHLLOKOSA-N	398.532	2.815	30	40	GFEB	
C=CCNC(=O)[C@H](C)OC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1	15816672	VQZAYVWKDIMVKN-KBPBESRZSA-N	375.425	2.679	30	40	GFEB	
O=C1CCCC2=C1[C@H](c1ccccn1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607083	ZSQNTKNTIJCPGA-KRWDZBQOSA-N	377.448	2.720	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)c1	224948707	VPSLRPSBHMACMU-UHFFFAOYSA-N	388.489	2.960	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1ccccc1OCC(=O)O	102045780	HDUBITTWHJNGIQ-HNNXBMFYSA-N	383.404	2.779	30	40	GFEB	
COCC/N=c1/scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O	103461424	RFMNRVRJCACEGK-VEDFRKEMSA-N	391.474	2.824	30	40	GFEB	
C=CCc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(OC)c1OCC(=O)O	59679503	CROGHENQOQLHIO-SSDVNMTOSA-N	394.383	2.517	30	40	GFEB	
CSc1ccc(COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	5242489	HVMCAXRHSRCACK-UHFFFAOYSA-N	390.486	2.957	30	40	GFEB	
N#Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)c1	7956390	DGEOLLVFIPMJEK-UHFFFAOYSA-N	398.488	2.783	30	40	GFEB	
Cc1cc(NN=Cc2ccccc2)nc(NS(=O)(=O)c2ccc(N)cc2)n1	252678257	CUEMRUIYAQIOSB-UHFFFAOYSA-N	382.449	2.614	30	40	GFEB	
CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccc(C#N)cc3)c2O1	8194107	DWXWVINATORICW-UHFFFAOYSA-N	380.400	2.832	30	40	GFEB	
COC(=O)c1cccc(CS(=O)(=O)Nc2nc(C)c(SCC#N)s2)c1	89562683	IPMCQQPBAADDIE-UHFFFAOYSA-N	397.503	2.796	30	40	GFEB	
CCOc1c(OC)cc(C#N)cc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1	408583455	UTMOBLAMSBALNT-UHFFFAOYSA-N	384.344	2.913	30	40	GFEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)cc1	224871645	ADTKBDXTZUTGJA-UHFFFAOYSA-N	377.418	2.540	30	40	GFEB	
COC(=O)C[N@@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(O)cc1	252461035	KBIDLBJTJNLXFN-AUSIDOKSSA-O	386.468	2.869	30	40	GFEB	biogenic
CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cncn2)ccc1OC	2283307	ZUUMBEAYSOTNHT-SSDVNMTOSA-N	380.404	2.925	30	40	GFEB	
CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(F)cc2)no1	12529967	ADRGZPNZLODJKV-ROUUACIJSA-N	391.406	2.923	30	40	GFEB	biogenic,in-vitro
CS(=O)(=O)N(CC(=O)Nc1ccc(C#N)cc1)c1ccc(Cl)cc1F	14069995	UKOFACWYNUVQBA-UHFFFAOYSA-N	381.816	2.755	30	40	GFEB	
Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)[nH]1	501156821	AKBYXCNSXIDUMD-HXUWFJFHSA-N	389.459	2.962	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1	20012070	LBOCBZXARGSDIK-UHFFFAOYSA-N	381.432	3.000	30	40	GFEB	
COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1Br	1511695	BPQIAOAKOOCXBS-RQZCQDPDSA-N	394.250	2.530	30	40	GFEB	
COc1cc(OC)c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OC	3238782	AJNBNWRTCDBVRD-UHFFFAOYSA-N	398.415	2.816	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1F)C1=C(N2)c2ccccc2C1=O	4814223	KIDCRHUKGQNRHP-OAHLLOKOSA-N	389.386	2.861	30	40	GFEB	
COc1cccc(C[C@H]2S/C(=N\N=C\c3ccc([N+](=O)[O-])cc3)NC2=O)c1	6007305	NXDPJWMPHKLUNG-YDDPGSGASA-N	384.417	2.768	30	40	GFEB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1c[nH]c3ccccc13)C1=C(N2)c2ccccc2C1=O	6239419	VQMUBPWQJUOBRR-MRXNPFEDSA-N	396.406	2.720	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	19582265	DVHVHJOAURCWFY-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccn1	19938510	ZGKQQCHFZNIMHW-SFHVURJKSA-N	383.423	2.751	30	40	GFEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(C)C)cc1	20234091	FQZPJSHFKOROSU-LJQANCHMSA-N	396.443	2.984	30	40	GFEB	
C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCc2c(sc(N)c2C#N)C1	89913607	UZRBNOAYFFXPMO-LLVKDONJSA-N	392.492	2.832	30	40	GFEB	
Cn1c(/C(C#N)=N/OC(=O)[C@@]23C[C@@H]4CC[C@]2(C)[C@@]4(C)CO3)nc2ccccc21	100920631	OHTFNLHLKXLZQG-UECGIDSJSA-N	378.432	2.939	30	40	GFEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@H](c3ccc(OCc4ccccc4)cc3)[C@]12C#N	103010387	ZHHDGKXVWDXDGN-JBACZVJFSA-N	388.427	2.700	30	40	GFEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)c2cc(=O)c3ccccc3o2)CC1	245039091	OEUFHTXCMYVEJB-HDJSIYSDSA-N	390.399	2.575	30	40	GFEB	
COc1ccc(-c2ncnc(N3CC(N(C)c4cccnc4C#N)C3)c2F)cc1	1775974186	CRYOXGHXBUJWKR-UHFFFAOYSA-N	390.422	2.883	30	40	GFEB	
CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(N)nc(=O)c32)cc1	2339711	LYWBLRCRJLROHG-OAHLLOKOSA-N	380.448	2.951	30	40	GFEB	
CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)c1C	5326442	UCLBQEBVGHRAGJ-CQSZACIVSA-N	389.452	2.696	30	40	GFEB	
CCOC(=O)Cc1csc(SCC(=O)[C@H](C#N)c2nc(C)cs2)n1	7737372	QVGJPPQZLRYYPU-NSHDSACASA-N	381.504	2.982	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n([C@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O	10104147	KZFPWOUAMXCDIT-MRXNPFEDSA-N	391.475	2.952	30	40	GFEB	
N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1	12920526	PYFMCOVSEUNZDA-UHFFFAOYSA-N	391.452	2.803	30	40	GFEB	
O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCCS/C1=N\c1ccccc1	24715572	VHLFUAUQXBAPQB-ZZEZOPTASA-N	386.477	2.504	30	40	GFEB	
C#CCN1CCCC[C@@H]1C(=O)N(C)CCCc1cc(-c2ccccc2)n(C)n1	68292894	MRBGZGKIUVLOJN-OAQYLSRUSA-N	378.520	2.966	30	40	GFEB	
COc1cc(N[C@@H]2CCCN(S(=O)(=O)CCCCC#N)C2)cc(OC)c1	79111010	WFACVKSVNHSYPM-OAHLLOKOSA-N	381.498	2.604	30	40	GFEB	
CCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	100168569	MMILXDIDBWEGHL-UHFFFAOYSA-N	381.542	2.922	30	40	GFEB	
COC(=O)C1=CC(=O)C=C(OC)[C@]12Oc1c(Cl)c(C)c(Cl)c(O)c1C2=O	3203135	LUBKKVGXMXTXOZ-QGZVFWFLSA-N	399.182	2.534	30	40	GFEB	biogenic
CSCC[C@@H](C(=O)Nc1cccc(C#N)c1)N1C(=O)c2ccccc2C1=O	5457014	WJNXYIVTFWWINS-KRWDZBQOSA-N	379.441	2.915	30	40	GFEB	
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C/c1ccc3c(c1)OCO3)c(C)[n+]2[O-]	5810843	LSMIPRLPWQVPBH-GQCTYLIASA-N	378.384	2.657	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c1	5884115	AHDIKARPYRLQDP-NHFXJNLRSA-N	394.471	2.987	30	40	GFEB	
COc1ccc(CCNC(=S)NC=C2C(=O)c3ccccc3C2=O)cc1OC	6411681	DJZWZFBSAIOBPW-UHFFFAOYSA-N	396.468	2.674	30	40	GFEB	
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	7718489	VMKOEWYGSJHQAH-YTLYVFJMSA-N	386.498	2.910	30	40	GFEB	
COc1ccccc1Nc1ncccc1C(=O)OCC(=O)NC1(C#N)CCCC1	9249587	WSUDSGGKHLXKLU-UHFFFAOYSA-N	394.431	2.943	30	40	GFEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccco1	9390067	BHYPXMCZFYAKTE-UHFFFAOYSA-N	398.444	2.861	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)Nc1cccc(C(=O)NCC(F)(F)F)c1	12552406	WSKXQDCJDPATNA-UHFFFAOYSA-N	383.351	2.651	30	40	GFEB	
Cc1ccccc1N/N=C/c1ccc(-c2ccc(S(=O)(=O)N=C(N)N)cc2)o1	16362967	SQBFHFBMTYUTSB-WSDLNYQXSA-N	397.460	2.663	30	40	GFEB	
CC(C)c1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	17889271	HNRBRXBFSHYDQB-MKRGEVTBSA-N	378.519	2.821	30	40	GFEB	
C#CCN(CC(=O)Nc1cccc(C(=O)NCC)c1)[C@H]1CCc2ccccc21	52845839	RVKXPMMGCXRPLG-NRFANRHFSA-N	375.472	2.998	30	40	GFEB	
COc1ccc(-c2n[nH]c(/N=C(\O)[C@H]3COc4ccccc4O3)n2)c(OC)c1	58157652	PIOCMBQVORJKBO-MRXNPFEDSA-N	382.376	2.917	30	40	GFEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(CC)cccc1CC	101317168	BHKRESYMCWOHLR-YPWSZFOLSA-N	380.535	2.823	30	40	GFEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)CO)cc1	225638615	XVJPUTVSDLCXFJ-SQNIBIBYSA-N	377.849	2.791	30	40	GFEB	
COC(=O)c1ccccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O	408767283	YXHUEIGLAXKYRL-FPQGOQEYSA-N	395.440	2.548	30	40	GFEB	
CCOC(=O)c1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	1070152	FIPGVNHSQZNPGI-MRXNPFEDSA-N	399.443	2.964	30	40	GFEB	
C[C@@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sccc1C#N	25056753	XCJMPRFHEJCYAR-HIFRSBDPSA-N	398.488	2.968	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)c3ccccc3)S2)cc1	1797389	LGRGWKZDDPUAIA-KOMLCTQHSA-N	380.473	2.947	30	40	GFEB	
CCOc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	100237289	LITUUQLAJMCTDO-VBCVIRBWSA-N	380.444	2.871	30	40	GFEB	
N#Cc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1	28466975	NYWHQALDXIKBLQ-RVKKMQEKSA-N	389.333	2.662	30	40	GFEB	
Cc1c([C@H]2C(C(=O)c3ccco3)=C(C(F)(F)F)Nc3ncnn32)cnn1C	2731412	SNEJQZZGZZKGPE-LBPRGKRZSA-N	378.314	2.627	30	40	GFEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(N(C)C)cc1	7987143	HRAIKOUBEBAZHJ-CQSZACIVSA-N	394.431	2.789	30	40	GFEB	
C=CCNC(=O)CSc1nnc(-c2ccncc2)n1-c1cccc(OC)c1	35310729	IYJAEJKJAHMWFG-UHFFFAOYSA-N	381.461	2.732	30	40	GFEB	
N#C[C@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	218176261	GJNNXLZMMRFATR-KSZLIROESA-N	389.816	2.717	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)c(C)n23)n(C)c1=O	12373969	FGPCCEDRZGFGRX-UHFFFAOYSA-N	397.866	2.985	30	40	GFEB	
O=C(Nc1ccc(C#CC2(NC(=O)[C@H]3CCCO3)CCCCC2)cn1)C1CC1	12670791	XHLOQFQZRYSWJD-GOSISDBHSA-N	381.476	2.780	30	40	GFEB	
C=CCn1c(C)c(C)n2c3c(=O)n(CCCc4ccccc4)c(=O)n(C)c3nc12	4912429	DWIQWKYGBGOEEM-UHFFFAOYSA-N	391.475	2.585	30	40	GFEB	
C#CCN(Cc1cc(O)n2ncc(C(=O)OCC)c2n1)[C@H]1CCc2ccccc21	48366328	RNLGPYRCGLEUEZ-IBGZPJMESA-N	390.443	2.734	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc(O)c2)N2NN=NC2=N1	3634088	JMMXIDZSSPVRTI-QGZVFWFLSA-N	391.387	2.609	30	40	GFEB	
O=C(C[C@H]1S/C(=N/c2ccc(C(=O)O)cc2)NC1=O)Nc1ccc(F)cc1	4689335	JTVNZXVKLDGRBJ-CQSZACIVSA-N	387.392	2.772	30	40	GFEB	
C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(c2nc3ccccc3[nH]2)CC1	89420173	SJAQWNZXOMSIIB-HNNXBMFYSA-N	375.432	2.551	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1	408753416	IRVSXWLVKQIPEI-RPJLVFAOSA-N	382.401	2.670	30	40	GFEB	
Cc1cncc(CO[C@@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)c1	575404897	QEYKWYNAPAWEOV-HXUWFJFHSA-N	377.444	2.852	30	40	GFEB	
CSc1ncc(C#N)c(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1	1889098146	ZHENSIYSSDYKQU-UHFFFAOYSA-N	375.889	2.619	30	40	GFEB	
COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c1	23078071	AFDBINWOZFXCMV-MOSHPQCFSA-N	380.444	2.764	30	40	GFEB	biogenic
Cc1nn(CCC#N)c(C)c1CCC(=O)NC[C@H](c1ccco1)N1CCCC1	28837468	VZDKNTXMMBJLPA-LJQANCHMSA-N	383.496	2.893	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	32504673	XPELYMANAXFNHC-YKHTYXQRSA-N	384.498	2.863	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	32504675	XPELYMANAXFNHC-SYWZAZHRSA-N	384.498	2.863	30	40	GFEB	
Cc1ccnc2nc(C(=O)N3/C(=N\Cc4ccccc4)SCC3(C)C)nn12	2650805	VVWAVSPYVWDGOF-DYTRJAOYSA-N	380.477	2.957	30	40	GFEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1/N=C/c1ccc(O)c(O)c1	13689374	LQJBORJQRNUTGJ-LSFURLLWSA-N	392.440	2.767	30	40	GFEB	
Cc1ccc(NC(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1C	6650482	SIEYGETXNIVTRL-UHFFFAOYSA-N	381.432	2.595	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32507616	ZFETVYZJCKNIIC-KBUSKATCSA-N	379.290	2.615	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H](O)C2)n(Cc2ccc(F)cc2)c1C	40001141	MZKRFLNYZFPDQV-SFHVURJKSA-N	384.455	2.559	30	40	GFEB	
Cc1nn(C)c(C)c1CC(=O)[C@@H](C#N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3	47362256	GUPXBTVKKCMJMV-CQSZACIVSA-N	395.488	2.633	30	40	GFEB	
CN1/C(=C\C(=O)COC(=O)c2ccc3nncn3c2)C(C)(C)c2ccccc21	58434711	JBIRHHQYWOTERC-ZDLGFXPLSA-N	376.416	2.767	30	40	GFEB	
CCN(C[C@@H](C)C#N)C(=O)CN1CCO[C@@H](c2ccc(Br)cc2)C1	63581127	JFEFROBOSBHQFM-WMLDXEAASA-N	394.313	2.831	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cccc(F)c2)N2NN=NC2=N1	718981	CCVXAZMTXFNXDA-INIZCTEOSA-N	379.351	2.734	30	40	GFEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC)cc4)c(=O)n3n2)cc1	3649256	YXRDRRXXMCCSGG-AQTBWJFISA-N	391.452	2.939	30	40	GFEB	
COc1cc(OC)cc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c1	4275182	IWPCENQEQWZQPP-UHFFFAOYSA-N	385.445	2.794	30	40	GFEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1	4746528	IPDPYVHRCOQCMC-QINSGFPZSA-N	380.400	2.669	30	40	GFEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@H](C)O	5409071	WWRUGKDYUVYWEH-IFXJQAMLSA-N	381.428	2.963	30	40	GFEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)cc1	5461320	AULDFNWQNYIRHP-RGVLZGJSSA-N	381.417	2.916	30	40	GFEB	
C#CCNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1cnn2C(C)C	22609968	PWTHNCAEXUNMMD-UHFFFAOYSA-N	376.416	2.813	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2F)C2CC2)c1	27251562	NPZHXUGMAFOROR-UHFFFAOYSA-N	386.448	2.542	30	40	GFEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Cc1ccccc1)OCO3	35311923	PCMBADKJIZTCTA-UHFFFAOYSA-N	388.427	2.996	30	40	GFEB	
COCCCN1C(=O)[C@H](Oc2ccc(C#N)cc2)[C@H]1c1cccc2c1OCCO2	58154826	RQWFIPMVTKDAQY-TZIWHRDSSA-N	394.427	2.697	30	40	GFEB	
N#Cc1cccnc1NCCNC(=O)[C@H]1CCn2c(cnc2-c2ccccc2)C1	95993149	QWKMCUICGWLQEL-KRWDZBQOSA-N	386.459	2.607	30	40	GFEB	
CN1CCC2(CC1)CN(S(=O)(=O)c1ccc(C#N)cc1)Cc1ccccc12	96242399	KMHKLBWSOFTIKZ-UHFFFAOYSA-N	381.501	2.726	30	40	GFEB	
N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)sc2c1CCC2	100574916	PNYDIUBGKFKCQT-NEPJUHHUSA-N	389.864	2.565	30	40	GFEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225022906	OSIGSZMOVQCJQF-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
C=CCSC(Nc1ccc(OCC)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O	409377491	ISXQIMXYLHZNEQ-UHFFFAOYSA-N	375.450	2.678	30	40	GFEB	
COc1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)O)c1OC	1301837	FAMUNFHWAWDYRW-WSDLNYQXSA-N	395.415	2.950	30	40	GFEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(OC)cc2)c2ccccc21	1889179	IRFYSOHYLQVZKR-HNENSFHCSA-N	392.411	2.749	30	40	GFEB	
CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1cccc(C#N)c1	12755492	ZLMHUYZNHDIHSF-IBGZPJMESA-N	383.473	2.518	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(\[C@H]2CCC[C@H]2C)N2CCOCC2)cc1	104075309	DVOJOFTYBXOXGG-WQXAEMSNSA-N	393.509	2.501	30	40	GFEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N[C@@](C)(C#N)C1CC1	11463346	DIFJJUDWSHRUHS-IBGZPJMESA-N	396.413	2.563	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cccc(F)c1	14136555	JWCLVTOTNBVRTM-NRFANRHFSA-N	379.391	2.929	30	40	GFEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OC	409126289	BDFHOXZTAFFHFB-UKTHLTGXSA-N	391.221	2.548	30	40	GFEB	
CN1CCC(N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccc(C#N)c4)c(=O)n2C3)CC1	20503312	VAXLPEWHHDJBSE-AZUAARDMSA-N	388.515	2.900	30	40	GFEB	biogenic,in-vitro
Cc1cc(NS(=O)(=O)c2cccc(CC#N)c2)n(-c2ccc([N+](=O)[O-])cc2)n1	589585634	ABOMXJOLCWRERO-UHFFFAOYSA-N	397.416	2.956	30	40	GFEB	
CN(CCn1cnnc1)C(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1	1637199044	KTAGYAHZFCZADC-UHFFFAOYSA-N	386.887	2.568	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3)cc2C1=O	5569655	XNYLFOKGQOJVGH-GFCCVEGCSA-N	396.374	2.792	30	40	GFEB	
C=CCn1c(S[C@H](C)C(=O)NC(=O)NC)nnc1-c1ccc(Cl)cc1	6071429	MDRKIZYSZVDMAR-SNVBAGLBSA-N	379.873	2.721	30	40	GFEB	
N#Cc1ccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1	3279081	NWBMVDCRZOQHOS-UHFFFAOYSA-N	390.486	2.764	30	40	GFEB	
N#Cc1ccc(-c2ccc(OCC(=O)NCCCN3CCCC3=O)cc2)cc1	3503773	LUQYFEMGEGGULT-UHFFFAOYSA-N	377.444	2.733	30	40	GFEB	
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccccc2C#N)C1=O	5168026	HBZPRMMQRWYEJM-OAQYLSRUSA-N	377.400	2.687	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2c(N3CCCC3)nc3ccccn3c2=O)SC1=S	6293427	ATGRBDLSTSMATH-OWBHPGMISA-N	398.513	2.682	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	36638540	QCOUFMWXVSIUCM-PAQRIORXSA-N	386.926	2.988	30	40	GFEB	
C#CCN(Cc1ccco1)C(=O)Nc1ccc(C)c(N2CCCS2(=O)=O)c1	72294275	GLIGEMQAAJJOTB-UHFFFAOYSA-N	387.461	2.795	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304238	MDYSKIPZNCBXTH-GGNAOWBESA-N	386.926	2.593	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1	102896759	QCIMBHASGFAOSY-LFVOPCPISA-N	396.443	2.937	30	40	GFEB	
CC(=O)c1sc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c(C#N)c1C	409385428	LSIIEXHTUZSHHF-UHFFFAOYSA-N	396.516	2.887	30	40	GFEB	
COc1ccc2c(c1)c(/C=C1/Oc3cc(OCC(N)=O)ccc3C1=O)cn2C	9422592	VIRIKDKMUSAYJT-FBCYGCLPSA-N	378.384	2.667	30	40	GFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1ccc(N2CCOCC2)cc1	10906699	DHFAENCZTXBABV-KRWDZBQOSA-N	379.460	2.821	30	40	GFEB	
C=CCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nnc1-c1ccc(F)cc1	3457760	GBUWUTLWMZOSRF-ZIAGYGMSSA-N	390.484	2.998	30	40	GFEB	
CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	3425151	MEMQTFOPXAYGAT-NRFANRHFSA-N	376.416	2.744	30	40	GFEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1	19901258	NYECFJBTXDKULT-FQEVSTJZSA-N	396.487	2.855	30	40	GFEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccccn1	8739677	MASZEQDMKXGJKE-GHNGSUTGSA-N	383.448	2.828	30	40	GFEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	409096886	KWNHKNJNYYGNLY-GIDUJCDVSA-N	382.130	2.812	30	40	GFEB	
Cc1ccc(C(=O)N2Cc3ccnn3C[C@H](Oc3ccc(C#N)cn3)C2)s1	247842274	QNBBBVCPAOVZKJ-MRXNPFEDSA-N	379.445	2.623	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N=C2N=NN[C@H]21	2503891	WXVKFKNNYIHGFT-SJORKVTESA-N	378.363	2.970	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2cccs2)cc1	6406229	MWRDQUWSAXMKHQ-KRWDZBQOSA-N	387.457	2.644	30	40	GFEB	
COc1ccc(CNC(=O)CSc2nc(C)c(C(C)=O)cc2C#N)cc1OC	8718602	UEDUPKTXXIFUIB-UHFFFAOYSA-N	399.472	2.890	30	40	GFEB	
COc1cc(-c2nc(C/C(O)=N/c3ncn[nH]3)cs2)cc(OC)c1OC	13687156	XDYFRCYLAYAEHM-UHFFFAOYSA-N	375.410	2.785	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)Cc1ccc(N2CCCC2=O)cc1	15609583	OIYFLZFIWJTJPA-UHFFFAOYSA-N	377.444	2.910	30	40	GFEB	
O=C1CCCC2=C1[C@H](c1cccc(Cl)c1Cl)c1c([nH]c(=O)[nH]c1=O)N2	18199453	UWBMZTGBZNUIAN-NSHDSACASA-N	378.215	2.935	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@H](c3ccc(C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	35311183	GEXPSGXEDGPCSY-IDYLKPADSA-N	392.499	2.858	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Oc3ccc(N4CCCC4=O)cc3)CC2)nc1	40033819	HNIVSOAMQZIPKI-UHFFFAOYSA-N	390.443	2.902	30	40	GFEB	
CCCCCCCn1c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O	70692087	DKFYTHCNOOWZEK-IBGZPJMESA-N	396.491	2.929	30	40	GFEB	biogenic
COc1ccc(C(=O)O[C@@H](C)C#N)cc1S(=O)(=O)N(C)Cc1ccccc1	79182857	ONPLTFNNZARCRT-AWEZNQCLSA-N	388.445	2.585	30	40	GFEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O	100973208	DGARGWSFQQJSKW-OJWGMWDRSA-N	393.515	2.976	30	40	GFEB	
N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1C[C@H]1CCCO1	101113762	NFSQMQFMPMHPSB-QIRSZLOZSA-N	389.415	2.513	30	40	GFEB	
Cc1ccc(C(=O)O)cc1/N=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409236040	RHDHSNJDXRTERU-XKZIYDEJSA-N	382.416	2.681	30	40	GFEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1O	409341974	CNVCOQKVAMISPE-RZNTYIFUSA-N	375.269	2.748	30	40	GFEB	
CN(C)[C@@H](CNC(=O)C(=O)Nc1ccccc1C#N)c1cc2ccccc2o1	575621098	NMDONTUTGBJCRN-KRWDZBQOSA-N	376.416	2.662	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n23)n(C)c1=O	12373986	ZPHVLLUAUVIUFS-UHFFFAOYSA-N	391.475	2.585	30	40	GFEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21	101317063	WENNASPSOBCTJD-VHJGWARJSA-N	392.546	2.823	30	40	GFEB	
C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccccc1N1CCOCC1	10056886	URFNWPNMZSIWBE-QGZVFWFLSA-N	378.476	2.854	30	40	GFEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1	4616293	HQDPMLQOOAYNFL-KKJJZKEWSA-N	396.472	2.954	30	40	GFEB	
Cc1ccc(N/N=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1	5570854	FYKMVFBBXGXATH-LYBHJNIJSA-N	387.447	2.752	30	40	GFEB	
COc1ccc2cc(C(=O)N3CCC[C@@H](Oc4nccnc4C#N)C3)[nH]c2c1	225484569	GNGYWEPNGLTTPA-OAHLLOKOSA-N	377.404	2.522	30	40	GFEB	
N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	17083379	IDPMLZFVTSATDL-FQEVSTJZSA-N	379.372	2.706	30	40	GFEB	
COc1cc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)ccc1O	4719495	VYGUNNNMAVMZMR-LPYMAVHISA-N	393.451	2.710	30	40	GFEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc3c(c2)OCO3)n1	4199596	LPDRYNZAQKIBGG-WSDLNYQXSA-N	391.435	2.724	30	40	GFEB	
C=CCn1c(O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(=O)c2ccccc21	6073580	WHAVTEWDJRTXLP-UHFFFAOYSA-N	381.344	2.759	30	40	GFEB	
C=CCN1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C1=O	5362923	ISZIQCWWVJXFDC-UHFFFAOYSA-N	393.443	2.870	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=S	409016032	UDJZKGPOOXRRBY-AHEVQNHNSA-N	379.459	2.934	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21	84017196	FTASZVDACBQOFC-BAGYTPMASA-N	385.471	2.995	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)CN(C)[C@H]1CS(=O)(=O)c2ccccc21	89335320	SGMMRNNGCLUMHZ-KRWDZBQOSA-N	390.530	2.723	30	40	GFEB	
C=CCN(Cc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(OC)cc1	225148148	XJRDAVBXSUQIEF-UHFFFAOYSA-N	375.446	2.859	30	40	GFEB	
N#C[C@H](c1ccc(O)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	142395875	WYWOPPZPCDNOMO-GFCCVEGCSA-N	389.198	2.589	30	40	GFEB	in-vitro
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)c1	575614101	WRVQWISSVVDQET-ZDUSSCGKSA-N	395.843	2.978	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)[C@H](C#N)C(=O)NC2CCCCC2)C1	50680024	OEOPMQOMVIQLDR-ZBFHGGJFSA-N	377.485	2.791	30	40	GFEB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1/N=C/c1ccc(F)c(F)c1	102230403	WVGHTWCKLAFWDV-CIAFOILYSA-N	396.415	2.745	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnnn1-c1ccc(Cl)cc1	6785970	SBBVUGZAOPZEJK-ZBEGNZNMSA-N	378.889	2.851	30	40	GFEB	
C/C(NC(=O)c1ccccc1)=C1\C(=O)c2ccccc2S(=O)(=O)N1C(C)C	9418949	ORLAUVFBNMRWAR-JXAWBTAJSA-N	384.457	2.944	30	40	GFEB	
CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@@H](CC(=O)c3ccccc3)S2)cc1	9971518	LGRGWKZDDPUAIA-LZAZYHHXSA-N	380.473	2.947	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCCOc1ccc(F)cc1	12392821	FSTLXCIBBXKHLL-UHFFFAOYSA-N	385.439	2.911	30	40	GFEB	
Cn1c(=O)c(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(O)c2ccccc21	16364015	FXQOTBIKNXLIFQ-UFFVCSGVSA-N	385.387	2.510	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC)C(=O)NC1=S	16692096	YCRYWOSJEFCNKM-FMIVXFBMSA-N	395.278	2.661	30	40	GFEB	
N#CCC[C@H](C#N)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	24587444	JZLMLHGWLKDDPE-OAHLLOKOSA-N	393.413	2.705	30	40	GFEB	
COc1ccccc1CNC(=O)[C@H](C)N1CCCN(c2ccccc2C#N)CC1	52801226	VPQUGPTWPBYAIR-SFHVURJKSA-N	392.503	2.784	30	40	GFEB	
C[C@](C#N)(NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)C1CC1	57480029	PMCFJGVKYVFJHI-GOSISDBHSA-N	380.414	2.636	30	40	GFEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)c1	102696566	VZLMQYMEKFGDLU-GHNGSUTGSA-N	384.432	2.580	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)C(=O)NC1=S	1014862	CCDYBBZIZVDPAD-XNTDXEJSSA-N	396.424	2.766	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O	2289875	HVEAMAUJHRJVNM-UHFFFAOYSA-N	396.266	2.628	30	40	GFEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(O)c1)OC	5799977	CATRHJGBDZPSDV-SFHVURJKSA-N	383.400	2.589	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(C)(=O)=O)c1	10328322	IHMMMNOZDPGZRR-UHFFFAOYSA-N	387.461	2.535	30	40	GFEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc(Oc3ccccc3)cc2)c1=O	31620869	OBLOWKBENPNGBW-UHFFFAOYSA-N	387.395	2.892	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O	51316065	JYFHYXHJAVJUGV-UHFFFAOYSA-N	387.798	2.780	30	40	GFEB	
N#Cc1cccc(-c2c[nH]c(CNC(=O)COCCOc3ccccc3)n2)c1	89845795	FMMWGEWCHUOVTI-UHFFFAOYSA-N	376.416	2.660	30	40	GFEB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	3593669	VBKAWRJIVDCDAL-LJQANCHMSA-N	382.807	2.617	30	40	GFEB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2SCC#N)C1=O	6542768	LGLIYMMVCITFQA-FQEVSTJZSA-N	394.456	2.708	30	40	GFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9423658	IXWOFAFAXCPUTC-LHANULRTSA-N	396.534	2.877	30	40	GFEB	
C#CCOc1ccc(/C=C2\SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	13881356	BVORHUXXCOUDOF-COOUDCDJSA-N	389.429	2.695	30	40	GFEB	
CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)Cn1cnc(C#N)n1	14144124	TZZVPOARQGNOHQ-UHFFFAOYSA-N	375.432	2.777	30	40	GFEB	
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCC)C1	245229381	WJHMSNNJLVHLAU-GJZGRUSLSA-N	396.447	2.580	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@]2(O)C(F)(F)F)cc1	408564253	XKWUEEPMGQMZIL-PBHICJAKSA-N	381.354	2.966	30	40	GFEB	
Cc1c(Br)ccc(NC(=O)CSc2nc(=N)c(C#N)c[nH]2)c1C	408600469	ZINFSICROAKAHK-UHFFFAOYSA-N	392.282	2.871	30	40	GFEB	
C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)cc2Cl)C1=O	4513662	UZOIBLQEWQVHDG-GOSISDBHSA-N	396.274	2.961	30	40	GFEB	
N#Cc1ccccc1NC(=O)CCN1CCN(C(=O)c2ccc(Cl)cc2)CC1	23005457	UTWHBUOYTZFWQN-UHFFFAOYSA-N	396.878	2.998	30	40	GFEB	
N#Cc1nc(-c2ccccc2)oc1N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1	32101732	NAAWCGVFIFATRP-UHFFFAOYSA-N	389.415	2.757	30	40	GFEB	
CCCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nc2ccccc2c1=O	40114191	BDYURPQGHVFFGE-UHFFFAOYSA-N	392.444	2.719	30	40	GFEB	
Cc1ccc(/C(O)=N/S(=O)(=O)/C=C/c2ccccc2)cc1S(C)(=O)=O	48531407	VAANWFIZAXTYKX-ZHACJKMWSA-N	379.459	2.704	30	40	GFEB	
CCOc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101308992	BXVBMKOFKJDGFX-YKHTYXQRSA-N	396.534	2.733	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309814	OKTBHSRDPCVERI-JXQNNHPCSA-N	384.567	2.708	30	40	GFEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)C1CCCCC1	226040886	ITLNONQSOIXCDK-UHFFFAOYSA-N	375.494	2.775	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)SC1=S	409339583	WNTMYBYRGBINOY-RVDMUPIBSA-N	391.474	2.819	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC	409374239	ZIVCRGJRPUFXEB-XNTDXEJSSA-N	382.372	2.515	30	40	GFEB	
N#Cc1ccc(N2C[C@@H]3CN(C(=O)CSCc4ccccc4)C[C@H]3C2)nc1	1888881957	YFQGYQLVDCQTCL-RTBURBONSA-N	378.501	2.781	30	40	GFEB	
CSc1ncc(C#N)c(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1	1889108046	MYGDTVLAFDJRKY-UHFFFAOYSA-N	381.452	2.544	30	40	GFEB	
N#Cc1nc2c(N)nc(SCC(=O)c3ccc(Br)cc3)nc2[nH]1	12322713	ZKKIGZLLZHUGSK-UHFFFAOYSA-N	389.238	2.544	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)N1CCN(C(=O)c2cccc(Cl)c2)CC1	25363914	BOOUHJCBLZQAEL-MGPUTAFESA-N	390.915	2.541	30	40	GFEB	
O=c1[nH]c2ccccc2nc1NN=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1	4003033	ZVZUXJRJUUREEY-UHFFFAOYSA-N	378.392	2.900	30	40	GFEB	
N#C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2)C[C@@]12C(=O)Nc1ccccc12	97022245	INLCPFCAIOFQJC-IVZQSRNASA-N	386.386	2.860	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634200	QCOUFMWXVSIUCM-LIPKEOFVSA-N	386.926	2.988	30	40	GFEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1[N+](=O)[O-]	847029	VGDWKYIHTBOPOS-VYENPZKTSA-N	394.383	2.565	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)cn23)n(C)c1=O	4250675	CPJRITBKSWDNQQ-UHFFFAOYSA-N	383.839	2.595	30	40	GFEB	
Cc1cccc(C)c1OCCNC(=O)CCc1c(C)nc2c(C#N)cnn2c1C	40113757	DXZCYGXQLFGFQA-UHFFFAOYSA-N	391.475	2.962	30	40	GFEB	
N#CC1(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCC1	57449376	RCROXZGYXLBAGQ-UHFFFAOYSA-N	380.414	2.780	30	40	GFEB	
N#Cc1ccc(F)c(CS(=O)(=O)NC[C@@H](c2ccco2)N2CCCC2)c1	89794438	FALXLIRUDYLEGE-KRWDZBQOSA-N	377.441	2.547	30	40	GFEB	
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)s1	225122190	LMBLTBAQFKADSO-LLVKDONJSA-N	398.535	2.609	30	40	GFEB	
N#Cc1cn(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c2ccccc12	226362841	GQPMDGURKUEARS-UHFFFAOYSA-N	376.372	2.946	30	40	GFEB	
C#CCN(Cc1ccc(C)cc1)C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1	58193010	MPQYEXRQQBJECA-UHFFFAOYSA-N	375.403	2.956	30	40	GFEB	
CC(C)(C)OC(=O)N1CCCN(c2nc(-c3cnccn3)ccc2C#N)CC1	22115488	NILBLYCNUWXAQQ-UHFFFAOYSA-N	380.452	2.857	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C	10673194	ODVBYNZCYAVQCO-XOBRGWDASA-N	382.420	2.850	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1	19138205	SLKRNTRKAPWJQG-IFXJQAMLSA-N	381.428	2.963	30	40	GFEB	
N#Cc1cccc(C(=O)N2CC3(C2)OCC[C@H]3CCOCc2ccccn2)c1	306143564	YFODFKYFKYWFMC-LJQANCHMSA-N	377.444	2.791	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c1	223301938	NIBRYYIZGBZAGS-UHFFFAOYSA-N	392.452	2.791	30	40	GFEB	
CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	575423941	HDOOHDGUQJAMHY-SNVBAGLBSA-N	399.321	2.567	30	40	GFEB	
CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1	6083599	BTEZTHMTVARLTH-QGZVFWFLSA-N	391.427	2.655	30	40	GFEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NCc1ccc(OC)c(O)c1	32932658	TYXANDQQCPXIMN-ZDUSSCGKSA-N	378.388	2.736	30	40	GFEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1	5826395	DVZRCRHUWRAKEF-ATVHPVEESA-N	380.400	2.669	30	40	GFEB	
CSCC[C@H](/N=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)C(=O)O	6794391	LPSLRZKQNIQCIG-INIZCTEOSA-N	392.502	2.618	30	40	GFEB	
O=C1N/C(=N/N=C/c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1cccc([N+](=O)[O-])c1	13476741	GQALVAWEMSMVOW-ZNBBLSJYSA-N	399.388	2.667	30	40	GFEB	
C=CCNC(=O)CN1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1	14018477	IAZHCMAZDHIOHV-UHFFFAOYSA-N	393.516	2.783	30	40	GFEB	
C=CCn1c(C)nnc1S[C@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C	29788455	LWNOZOAUBIDUQV-CQSZACIVSA-N	387.509	2.625	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1	32508290	RHTSVQLCDMEBSJ-PWMLXPBTSA-N	380.535	2.951	30	40	GFEB	
COc1ccc(-c2noc(CCCC(=O)O/N=C(\N)c3cccs3)n2)cc1	41156143	DLMMISXLTADDGQ-UHFFFAOYSA-N	386.433	2.993	30	40	GFEB	
Cc1c(C#N)c(SCC(=O)NC[C@H]2Cc3ccccc3O2)nc2c1CCC2	53570191	IOTKLHMKWNSVBF-OAHLLOKOSA-N	379.485	2.962	30	40	GFEB	
O=S(=O)(/N=C(\O)c1ccc(S(=O)(=O)C(F)F)cc1)C1CCCCC1	58072944	BABLBPRTQQKAQW-UHFFFAOYSA-N	381.422	2.650	30	40	GFEB	
COC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1	242723025	YBGCYVHYDAQSHD-VAMGGRTRSA-N	385.441	2.820	30	40	GFEB	
NC(=S)N/N=C/c1ccc(Sc2n[nH]c(-c3ccccc3)n2)c([N+](=O)[O-])c1	409192528	YLCVAEISQKLWRG-GIJQJNRQSA-N	399.461	2.698	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccc(-c2ccco2)s1	1775968994	RCQKKVCTQHFFOL-CQSZACIVSA-N	381.413	2.668	30	40	GFEB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O	6789450	WOLQJYIOWKRZKG-IBGZPJMESA-N	382.807	2.617	30	40	GFEB	
CC(C)CCn1c(N/N=C/c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	12559314	WKESRSGIANVHHM-KEBDBYFISA-N	388.859	2.569	30	40	GFEB	
N#Cc1c(NC(=O)CCn2cnc3cc(F)ccc3c2=O)sc2c1CCC2	32871296	VJYPSHMCRKRGLM-UHFFFAOYSA-N	382.420	2.986	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1	102927542	POBBBEVSWCEZPC-IBOXJLQUSA-N	386.360	2.646	30	40	GFEB	
C=CCOc1ccc(NC(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)cc1	223184777	XERBYAWMDCIENB-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
COc1ccc(-n2cc(C(=O)c3cc(OC)ccc3O)cc(C#N)c2=O)cc1	3251751	LUAHZEJLXBFWEF-UHFFFAOYSA-N	376.368	2.663	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	13135610	MDYSKIPZNCBXTH-IAOFPLEJSA-N	386.926	2.593	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	245228858	HUOSMMHJPDLFRQ-CSZPIXFPSA-N	398.525	2.511	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2cccnc2)cc1	19973519	VYAZCERYXSNPCR-GOSISDBHSA-N	396.399	2.533	30	40	GFEB	
COc1ccc(CCNC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cc1	240104306	UPJMUQQVGFJGQU-SAABIXHNSA-N	395.463	2.589	30	40	GFEB	
Cc1c(S(=O)(=O)CCNC(=O)Nc2ccccc2C#N)c2ccccc2n1C	8808524	CATCIFRXJJELKT-UHFFFAOYSA-N	396.472	2.954	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1	8117555	ORLVDQIWNXQWLA-HNNXBMFYSA-N	393.443	2.603	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1	103935896	WMRDLIYEAJPVJO-LFVOPCPISA-N	397.427	2.777	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1	12895200	QCIFSPGLTUNVIZ-UHFFFAOYSA-N	387.399	2.759	30	40	GFEB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C#N)cc1)n2CCC	13152676	NRXKFGGORKWEFC-UHFFFAOYSA-N	381.436	2.547	30	40	GFEB	
COc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408536916	UABYSEAWGUFOFW-AWEZNQCLSA-N	396.359	2.513	30	40	GFEB	
N#CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195775833	IWKLISFYAAZAJC-UHFFFAOYSA-N	390.074	2.680	30	40	GFEB	
CCN(OS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1)C(C)=O	98071676	ACQPKMZXOWPPLL-UHFFFAOYSA-N	390.177	2.957	30	40	GFEB	
C=CCOc1c(Br)cc(/C=N/NC(N)=S)cc1Br	2727100	ZCMDNKPGBJDVOR-GIDUJCDVSA-N	393.104	2.944	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc1	19904149	OTHOFQUNNZCVJJ-SFHVURJKSA-N	381.384	2.748	30	40	GFEB	biogenic
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccnc2)s1	102750296	OVDIPTRTYSHBGP-REQDGWNSSA-N	384.442	2.929	30	40	GFEB	
C=CCn1c(C)c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc12	4912401	NRZMGKIDSLYDIN-FMIVXFBMSA-N	389.459	2.666	30	40	GFEB	
O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)SC(N/N=C/c2ccco2)=N1	3235049	VWSGVVBYBRFWRZ-VVSAQIQQSA-N	376.825	2.883	30	40	GFEB	
C/C(=N\OCC(=O)OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2	13146487	HQWACCKWMVPPLR-YDZHTSKRSA-N	395.371	2.949	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1	5844489	WTQUFCWFBJHLSQ-IBGZPJMESA-N	394.427	2.871	30	40	GFEB	
N#Cc1nccnc1NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1	89779543	KYOYUBGCVDNAHW-UHFFFAOYSA-N	390.413	2.991	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2c(c1)OCCO2	224837332	RLUIPLISGLMAOW-UHFFFAOYSA-N	389.429	2.610	30	40	GFEB	
CCc1cc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)nc(C2CC2)n1	1888873048	CBSHIHRYOSOUJP-UHFFFAOYSA-N	390.491	2.582	30	40	GFEB	
CCc1ccc(CC)c(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)c1	2685287	REPMFLKESNYJBF-UHFFFAOYSA-N	387.457	2.813	30	40	GFEB	
CC[C@H](C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2365869	SHVWCJIIJWULQP-JKSUJKDBSA-N	381.480	2.578	30	40	GFEB	
O=C(/N=c1/[nH]c2cc3nc(/N=C(\O)C(F)(F)F)[nH]c3cc2[nH]1)C(F)(F)F	6553996	JZSZNFZZUGRPLJ-UHFFFAOYSA-N	380.208	2.512	30	40	GFEB	
N#Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1	8708181	VBKLWURTMCZXRN-UHFFFAOYSA-N	395.484	2.936	30	40	GFEB	
CCOC(=O)c1c(C)oc2c1/C(=C/NN1CCOCC1)C(=O)c1ccccc1-2	18030106	NTXFLJZSGFNKEE-VBKFSLOCSA-N	382.416	2.806	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	32502880	KEGZLJOHRQKORN-YKHTYXQRSA-N	384.498	2.863	30	40	GFEB	
CC(=O)Nc1cc(C)nn1-c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1	32833565	XIMHJNWEUZXWOJ-UHFFFAOYSA-N	395.444	2.812	30	40	GFEB	
CCOc1ccc(SCC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)cc1	84809381	ISQCBCDYSFDXEA-HNNXBMFYSA-N	397.504	2.576	30	40	GFEB	
CC1(C)OB(c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)OC1(C)C	204987184	IIBUNOTZVKPOFW-UHFFFAOYSA-N	393.340	2.699	30	40	GFEB	
N#C[C@]1(N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	242543366	JYJPZUXQTQVZKS-OAGGEKHMSA-N	377.263	2.610	30	40	GFEB	
CCOC(=O)c1c(C)oc2nc(COc3ccc(C#N)cc3OC)nc(N)c12	12785837	NSLOXAUZUSDRAQ-UHFFFAOYSA-N	382.376	2.749	30	40	GFEB	
C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCCC#N)c1)c1ccc(F)cc1	12759373	AGFISJICUQNAIZ-CYBMUJFWSA-N	375.425	2.509	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N(C)[C@@H]2CCCc3ccccc32)c1	29258779	YNEUTRAENNYRKY-HXUWFJFHSA-N	382.485	2.748	30	40	GFEB	
CCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)(c2ccccc2)CC1	12986700	LJRIWKCVGZBCPS-UHFFFAOYSA-N	397.500	2.880	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	5322411	VVKZEIBRHRSOAE-IAOFPLEJSA-N	386.926	2.593	30	40	GFEB	
C=CCNc1nc(C(=O)OCC(=O)NCCc2cccc(Cl)c2)cs1	14186306	RUUGEXUJJNFHLK-UHFFFAOYSA-N	379.869	2.910	30	40	GFEB	
COc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCC1	5578680	UNAXEGWMSHSVNE-UHFFFAOYSA-N	399.472	2.994	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)s1	8734455	XSLAGMNVVIDJHV-UHFFFAOYSA-N	398.535	2.755	30	40	GFEB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC#N)c(OC)c2)C1=O	409017470	WWLKHSVJMUHQSZ-KBVGCWLLSA-N	390.417	2.585	30	40	GFEB	
O=C(C[C@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1ccc(F)c(Cl)c1	21132545	GHZMUWKHMIJKGG-GXFFZTMASA-N	385.848	2.574	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)NCC(F)(F)F)c2)c1	12651917	JEPYBLUFJCKJSI-UHFFFAOYSA-N	383.351	2.651	30	40	GFEB	
Cc1cccc(C)c1NC(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O	58208421	IRFHCAWYIJQRHF-OAQYLSRUSA-N	376.416	2.581	30	40	GFEB	
C=CCN1CCN([C@H](c2ccccc2OC)c2nnnn2C2CCCC2)CC1	19569058	CGDVPEFGLBQQJL-HXUWFJFHSA-N	382.512	2.690	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc(OC)c2)nc1	6408130	CSTXHBOAFZKBEW-XSFVSMFZSA-N	376.482	2.957	30	40	GFEB	
N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)/C=C/c2ccccc2)CC1	252527980	DWPDPSLZTMXRRC-KMRRHESFSA-N	384.461	2.629	30	40	GFEB	
C[C@@H]1C[C@H]2[C@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	1857794547	YKXQYEQVNAGJLP-RNJCHNBXSA-N	396.430	2.716	30	40	GFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=Cc2ccccc2OC1	35349127	MNEYXIWVRCCJLB-UHFFFAOYSA-N	397.456	2.572	30	40	GFEB	
COc1ccccc1[C@@H](CNC(=O)CCc1c(C)nn(CCC#N)c1C)N(C)C	29256526	AOYOXDLEUMSWDX-HXUWFJFHSA-N	397.523	2.774	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C[C@@H]2C=CC[C@H]12	38374067	WRWBGCBVPYSDAY-WCKBHSLRSA-N	378.454	2.989	30	40	GFEB	
COc1cc(C)c(CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1OC	6587064	WTTKPDHRRJWQHG-OAQYLSRUSA-N	379.416	2.851	30	40	GFEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)c1ccccc1	6758758	VZXMYVNJCIGTER-LGCYAQKOSA-N	386.498	2.597	30	40	GFEB	
N#Cc1cccc(NC(=O)C(=O)N2CCO[C@@H](c3ccc(F)c(Cl)c3)C2)c1	67570174	NHQOXUINGPSASA-QGZVFWFLSA-N	387.798	2.889	30	40	GFEB	
CO/N=C(/C(=O)O)c1csc(/N=C/c2cc(OC)c(OC)c(OC)c2)c1	6180800	IMUZHLWZIUUWJX-OSJOWCBESA-N	378.406	2.960	30	40	GFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1	102563807	CNVDISPGMYMEGN-WOOAAIBNSA-N	394.427	2.715	30	40	GFEB	
Cc1cccc(C(=O)OCC(=O)NCCSCc2ccccc2C#N)c1O	8428303	KFWSQDZOTORXQH-UHFFFAOYSA-N	384.457	2.779	30	40	GFEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	100937455	VVKZEIBRHRSOAE-HJUNTIBCSA-N	386.926	2.593	30	40	GFEB	
O=[N+]([O-])c1cccnc1N/N=C/c1ccc(O)c(I)c1	408963767	PDBLYMWVWSGIBI-VIZOYTHASA-N	384.133	2.746	30	40	GFEB	
N#CCc1ccc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)cc1	16235017	PTXDMYNRIBXZFN-UHFFFAOYSA-N	396.406	2.997	30	40	GFEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCO)C1=O)NCc1ccccc1	17084582	QSJCGBFPGJSNSV-MLSMKVKPSA-N	397.500	2.707	30	40	GFEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21	107366640	FTASZVDACBQOFC-KSEOMHKRSA-N	385.471	2.995	30	40	GFEB	
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)/C=C\c1ccc3c(c1)OCO3)c(C)[n+]2[O-]	17188203	LSMIPRLPWQVPBH-XQRVVYSFSA-N	378.384	2.657	30	40	GFEB	
C=CCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1	113941045	QGXQRYISEYHDIG-UHFFFAOYSA-N	382.844	2.977	30	40	GFEB	
C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1	58191541	SORRHWKWPSLRJN-UHFFFAOYSA-N	379.366	2.786	30	40	GFEB	
O=C1[C@H]2CCCC[C@H]2C(=O)N1CC(=O)N1CCCS/C1=N\c1ccccc1	58160507	OCVICORQSVGZLE-SKRHAUIRSA-N	385.489	2.815	30	40	GFEB	
C=CCN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1nc2c(s1)CCCC2	36832356	YUXMNBVLHJUSRR-SCLBCKFNSA-N	377.535	2.995	30	40	GFEB	
CN1C(=O)C(=CN/N=C/c2c3ccccc3cc3ccccc23)C(=O)N(C)C1=O	5100397	ZKYLSABUVKJJDV-FSJBWODESA-N	386.411	2.851	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c1	9244259	AVNWJUBQOYIWBC-WOOAAIBNSA-N	398.434	2.818	30	40	GFEB	
C=CCNc1nnc(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)s1	7025861	VPNOOJBRDVSCBI-SNVBAGLBSA-N	398.535	2.871	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639500	NBCREVBFZQPPKG-INGRWJPNSA-N	386.926	2.988	30	40	GFEB	
O=C(O)CNS(=O)(=O)c1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1	12801481	HALVPHOEJDTXEA-RMKNXTFCSA-N	379.821	2.599	30	40	GFEB	
C=CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	4538032	IGJPZVRFJDYJPM-FHGZOZNJSA-N	389.296	2.644	30	40	GFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3nccc4occc34)CC2)CC1	1889128205	RUYFBGNVAJCWFZ-UHFFFAOYSA-N	396.535	2.843	30	40	GFEB	
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(F)cc1	9375014	ZJSQXGFWHBPERL-GOSISDBHSA-N	382.391	2.540	30	40	GFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c1C#N	27087981	PVMVVNKWPYPYFB-QHCPKHFHSA-N	397.438	2.946	30	40	GFEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2cc(Br)ccc21	783826	HOFFXXBAYIEJHL-LJQANCHMSA-N	384.229	2.890	30	40	GFEB	
CCOC(=O)c1ccc(N/N=C2/C(=N)N(C)N=C2c2ccc(OC)cc2)cc1	3767653	ILNSQXWMJNSCMG-KLGQWYLWSA-N	379.420	2.967	30	40	GFEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(Cl)cc2)NCCc2c[nH]cn2)n1	4818548	KXGKKLDWXOVWOB-UHFFFAOYSA-N	397.870	2.911	30	40	GFEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1/C=C/c1ccccc1	251181688	RBCGTHYSNGMGIV-RPZMMJGGSA-N	398.455	2.731	30	40	GFEB	
Cc1cncc(OCC[C@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)n1	575406642	ZNIZSXOXNSRWLX-KRWDZBQOSA-N	392.459	2.747	30	40	GFEB	
CC(=O)N1CCc2cc(NC(=O)NCCNc3cccc(F)c3C#N)ccc21	47797805	HSVGRHCNTDPKAP-UHFFFAOYSA-N	381.411	2.840	30	40	GFEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199543	DCOSVRILDKMGGI-ZBEGNZNMSA-N	393.374	2.754	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)c(C)n23)n(C)c1=O	4940599	QEBWWOHUFPKQRU-UHFFFAOYSA-N	397.866	2.903	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1cc(-c2ccco2)cs1	1775968945	PIFKBFGFQDZNOE-OAHLLOKOSA-N	381.413	2.668	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccs1)n1cccn1	575613157	FNPDOSQFQNSKMA-OAHLLOKOSA-N	399.863	2.814	30	40	GFEB	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=N\Nc1cccc(C(F)(F)F)c1	100746301	JACZEPXSVQDUET-QRVIBDJDSA-N	376.294	2.756	30	40	GFEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NCc1ccc(OC)c(O)c1	32932659	TYXANDQQCPXIMN-CYBMUJFWSA-N	378.388	2.736	30	40	GFEB	
Cc1cc(N/N=C/c2cc(Br)ccc2O)nc(N2CCOCC2)n1	4837593	HULGLDWHJAXGOC-VCHYOVAHSA-N	392.257	2.536	30	40	GFEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n1	10338899	AWGKUCVZQJGDOT-VOTSOKGWSA-N	389.375	2.711	30	40	GFEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1Cl	12916156	LMLFPJNDOLLVKU-CQSZACIVSA-N	376.888	2.941	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634199	QCOUFMWXVSIUCM-VTMPUIQDSA-N	386.926	2.988	30	40	GFEB	
CCN(C[C@@H](C)C#N)C(=O)CN1CCO[C@H](c2ccc(Br)cc2)C1	70694778	JFEFROBOSBHQFM-YOEHRIQHSA-N	394.313	2.831	30	40	GFEB	
C#CCC1(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)CCC1	95444769	OXISLZQKFURJRC-UHFFFAOYSA-N	380.535	2.733	30	40	GFEB	
C[C@@H](CC#N)Sc1ccccc1NC(=O)CN(C)CC(=O)NC(C)(C)C	95953631	GAPUARMKHRHYTM-AWEZNQCLSA-N	376.526	2.866	30	40	GFEB	
CCCCCCCn1c(CN2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	96021412	KRFFPLIJQXJNPV-INIZCTEOSA-N	389.544	2.636	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1OCC	226669181	LITUUQLAJMCTDO-FXPQAVKGSA-N	380.444	2.871	30	40	GFEB	
C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OCC)cc1	408625665	WRZFKXRTXLOHJG-UHFFFAOYSA-N	380.510	2.711	30	40	GFEB	
COc1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cn1	408960575	GYXQEPFFQCWDCB-UUYOSTAYSA-N	378.432	2.654	30	40	GFEB	
C#CCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	409128352	DPCAZQCBWCBDQW-MRXNPFEDSA-N	387.819	2.816	30	40	GFEB	
CC(C)c1ccccc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316618	GUXHRXZVZVESMT-SMXHQDLGSA-N	378.519	2.821	30	40	GFEB	
Cc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101311982	CJZGZWKROOQFEU-ZNWLFMFGSA-N	386.498	2.910	30	40	GFEB	
O=S(=O)(N/N=C/c1ccc2c(c1)OCCO2)c1ccc(Br)cc1	3472116	HDVRMTLZVIVPIM-LICLKQGHSA-N	397.250	2.533	30	40	GFEB	
N#Cc1cc(C#N)c(S[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)nc1N	36235209	KERNXHQLAPEYRP-DLBZAZTESA-N	393.472	2.536	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCOc2cccc(C)c2)cc1)S(C)(=O)=O	223923569	BFUSWGHGUMIPJG-UHFFFAOYSA-N	388.489	2.756	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1	254817943	CLJNOVYGQFYBJS-GNTOHDJUSA-N	377.356	2.996	30	40	GFEB	aggregator
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)OC)cc1	18154574	WLUGOPRGBJPLRT-LJQANCHMSA-N	395.411	2.837	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cccc(OC)c2OC)nc1	6787116	JFZSHISZJVUBIK-UDWIEESQSA-N	392.481	2.575	30	40	GFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)/C1=C(\O)c1cccs1	8740725	AMUTZVRJOPGYJD-GHNGSUTGSA-N	398.484	2.502	30	40	GFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1	102692754	WLGYAWJXTLUPJL-WOOAAIBNSA-N	379.460	2.763	30	40	GFEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	11907352	OQRMBXMPDVWHLG-IEAPLQLESA-N	396.534	2.733	30	40	GFEB	
Cc1ccc(N2/C(=N/C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	4192539	TYMSGMVPYCGQGL-BPNFLLTHSA-N	386.498	2.910	30	40	GFEB	
C/C(=N\CCCN1CCOCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O	4438361	QQJFMDWLVGAQNN-KGENOOAVSA-N	399.520	2.615	30	40	GFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(N(C)C)cc1	7987142	HRAIKOUBEBAZHJ-AWEZNQCLSA-N	394.431	2.789	30	40	GFEB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	4476479	RDZKOSTYJOQXPL-LJQANCHMSA-N	382.807	2.617	30	40	GFEB	
CC(C)Oc1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@@H]3C2)cc1	1888879106	IMUBICKIBWKOMV-KDURUIRLSA-N	376.460	2.949	30	40	GFEB	
CCN1CCN(CC#CCOC2CCN(c3nc4ccccc4s3)CC2)CC1	1889128360	YSUJHSAIRSVSFC-UHFFFAOYSA-N	398.576	2.923	30	40	GFEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	5408967	MFKOQFHTRXFXQD-YJYMSZOUSA-N	397.427	2.668	30	40	GFEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	6880348	BABLZUSQPNOJAZ-OAQYLSRUSA-N	395.484	2.656	30	40	GFEB	
CS[C@H]1C(C(=O)c2cccc(C)c2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716390	RYJWCEHOLSOCCJ-VLIAUNLRSA-N	389.473	2.659	30	40	GFEB	
O=C(O)COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409358096	KFCHTIFCKYZBFZ-UHFFFAOYSA-N	389.367	2.601	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1F	79066434	GJROAUHXBHPQDN-UHFFFAOYSA-N	393.396	2.759	30	40	GFEB	
Cc1ccc(C)c(NC(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)c1	58193364	RLWBDPPMJYOSRL-OAQYLSRUSA-N	376.416	2.581	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1	103978067	NBDVREVWYALKIA-WOOAAIBNSA-N	397.427	2.859	30	40	GFEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1O	2209803	XZWUZPJVDYNAPW-MHWRWJLKSA-N	396.374	2.935	30	40	GFEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC	4016455	MZOWRDVJTQNQLQ-CAOOACKPSA-N	390.308	2.664	30	40	GFEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	408801161	RUKCJVWQEWTSKL-GZTJUZNOSA-N	394.383	2.632	30	40	GFEB	
Cc1c[nH]c(=O)n1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1	39564088	WOMGGBATURNDEA-CQSZACIVSA-N	390.399	2.530	30	40	GFEB	
CCCCn1nnnc1CO/N=C(/N)c1ccccc1OCc1ccccc1	84750128	YSVWLIAXYKULAO-UHFFFAOYSA-N	380.452	2.889	30	40	GFEB	
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)Cn3cnc4ccccc43)c2c1C#N	4384554	VTSDHLYCLTZFLS-MRXNPFEDSA-N	397.438	2.845	30	40	GFEB	
CN(/N=C/c1cccnc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	4655990	MKBDYZDLDAOBGO-CJLVFECKSA-N	380.500	2.718	30	40	GFEB	
N#Cc1ccc(OCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1	5861655	VOUSESZGMWQGEN-UHFFFAOYSA-N	380.187	2.821	30	40	GFEB	
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(C#N)cc1F	8747270	HXMBRFMEPWPUKY-UHFFFAOYSA-N	382.439	2.604	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	9891841	BXIFGBJVRKMPIZ-LZYBPNLTSA-N	398.784	2.777	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32505173	IEKZBOHBILMZTK-HPJJITKJSA-N	379.290	2.615	30	40	GFEB	
N#C[C@H](C(=O)c1cc(C2CC2)[nH]n1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3	48817580	SCNUFYXEANWXMB-LLVKDONJSA-N	379.445	2.954	30	40	GFEB	
C=CCn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1	13144057	NYRXQTGMBAUMKW-UHFFFAOYSA-N	398.493	2.756	30	40	GFEB	
COC(=O)CC/C(=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)OC	16189761	MQMCIHBKCWJQRW-CXUHLZMHSA-N	378.168	2.796	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1	20232453	LZLJTJXHZBADCA-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
CC(C)NC(=O)[C@@H](c1ccccc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1	40154038	MBOHDTUEBJCWEX-LJQANCHMSA-N	393.491	2.812	30	40	GFEB	
CC(C)Cn1c(SCCOc2cccc(C#N)c2)nnc1N1CCOCC1	48366375	PFVGHUXPTQDVML-UHFFFAOYSA-N	387.509	2.813	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	4248272	VNESLZRCORQBRK-OAHLLOKOSA-N	383.423	2.896	30	40	GFEB	
C=CCN1C(=O)[C@@]2(NC(=O)c3ccccc3N2)c2cc(Br)ccc21	20636555	CPPWTBJFRZJTFS-SFHVURJKSA-N	384.233	2.990	30	40	GFEB	
Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc(C2(C#N)CC2)cc1	225876359	STABWQLILRUZDV-UHFFFAOYSA-N	376.463	2.631	30	40	GFEB	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO)CCC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@]1(O)C3	95914878	PYPRWTSCIQSVKE-WCYDGLNHSA-N	376.493	2.783	30	40	GFEB	biogenic,in-vitro
CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)Nc1nc2c(C#N)cccc2n1C	584908603	XOPRYIAVNLXTAA-KXCGHJCSSA-N	383.477	2.641	30	40	GFEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	575424439	LGCCHIKKLGTLEX-CQSZACIVSA-N	398.333	2.747	30	40	GFEB	
CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C	13550516	UOOAYUZRTWIPBL-PCAIFWSDSA-N	380.452	2.581	30	40	GFEB	
CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CCO)Cc1ccccc1	3300026	PLJNHALFSRKYSM-KRWDZBQOSA-N	390.443	2.799	30	40	GFEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	24606426	YXOBWNNLZIYGEB-OAHLLOKOSA-N	389.502	2.854	30	40	GFEB	
N#Cc1cccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1	7395529	ZICTZVDIGQYBFI-UHFFFAOYSA-N	381.432	2.510	30	40	GFEB	
Cc1c(C#N)c(NC(=O)CSc2n[nH]c(N)n2)n(-c2ccc(F)cc2)c1C	24974735	VIQIKNBKBMOBSN-UHFFFAOYSA-N	385.428	2.536	30	40	GFEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2248122	LLLKODDQTZVQJV-DHRITJCHSA-N	387.447	2.974	30	40	GFEB	
C/C(=N/N1CCOCC1)c1cc(Br)cc(Br)c1O	10822410	LEYHXDNMTORQCI-NVNXTCNLSA-N	378.064	2.973	30	40	GFEB	
NC(=O)CCn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21	408567670	PGNUZDNXRLVOLN-KEBDBYFISA-N	396.363	2.779	30	40	GFEB	
C=CCN(CC=C)[C@@H](CNc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-])C(C)C	23030491	LIAZHSORYPNPTC-SFHVURJKSA-N	396.513	2.613	30	40	GFEB	
CC(C)([C@H](C#N)C(N)=O)[C@H](C(N)=O)c1nc(-c2ccc(Cl)cc2)cs1	28465564	JCZPTIDCKVLIMB-DGCLKSJQSA-N	376.869	2.684	30	40	GFEB	
C[C@H](C(=O)O)n1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409363456	WRKFGGSVNPDPTK-GFCCVEGCSA-N	376.372	2.585	30	40	GFEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H](C)C(C)C)[nH]c(=O)c2C#N)cc1	31610458	GPQOINYCBYGIRZ-LBPRGKRZSA-N	386.477	2.570	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@H](CCO)c1ccsc1	575608790	YZCNKNGOBPGYAY-GFCCVEGCSA-N	391.880	2.884	30	40	GFEB	
O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)SC(N/N=C\c2ccco2)=N1	4498072	VWSGVVBYBRFWRZ-OCTXWABXSA-N	376.825	2.883	30	40	GFEB	
N#CC1(C#N)[C@H](c2ccc3c(c2)OCO3)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=N)O3	6926774	SZGCDSLZHBWKBN-XAMWDVODSA-N	376.372	2.924	30	40	GFEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1	104308492	JNHADOTVCXFTDD-UZYVYHOESA-N	387.461	2.517	30	40	GFEB	
COc1ccc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc1OC	3079010	JALZNGLJHPREDJ-UHFFFAOYSA-O	391.447	2.804	30	40	GFEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9423659	IXWOFAFAXCPUTC-IEAPLQLESA-N	396.534	2.877	30	40	GFEB	
CCO[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)/C1=C/Nc1nnc(S)s1	16687963	CMMYXKSSKYXMQL-PWWFUAJNSA-N	380.407	2.669	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2)cc1F	16737228	PLRUBLKWNVLXOM-SFHVURJKSA-N	385.391	2.795	30	40	GFEB	
CC(=O)c1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(C)CC3)cc1	19889390	JUUKHLRUJPOSNX-UHFFFAOYSA-N	380.473	2.875	30	40	GFEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCCN3CCCCC3)C(=O)O[C@@H]1C2	20112032	GNGIVEBRQHHLDI-ZQMBKUMFSA-N	376.541	2.589	30	40	GFEB	biogenic
N#Cc1cccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)c1	21359187	UQTVLQOARPMUEY-KRWDZBQOSA-N	388.427	2.616	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)NC(=O)c2ccc(COCC(F)(F)F)cc2)cc1	42303692	IJCORSZTMBHSCC-UHFFFAOYSA-N	398.362	2.756	30	40	GFEB	
C#CCN(Cc1ccc(F)cc1)C(=O)Cn1nc(-c2ccccc2)ccc1=O	58192968	RRWHUQKKKOEQPG-UHFFFAOYSA-N	375.403	2.711	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(F)c1)C1=C(N2)c2ccccc2C1=O	3646516	BGVZAYGXCXPDLZ-OAHLLOKOSA-N	389.386	2.861	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1	8117528	ORLVDQIWNXQWLA-OAHLLOKOSA-N	393.443	2.603	30	40	GFEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1	13688792	RBJQAOLZBCTZTG-AYAKEVCGSA-N	383.429	2.975	30	40	GFEB	
N#Cc1ccc(OCCOC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	14146671	FHLYZXICABWZRH-UHFFFAOYSA-N	376.416	2.664	30	40	GFEB	
COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)ccc1O	20113281	QRTXWQOTMPUKFM-QGZVFWFLSA-N	383.356	2.588	30	40	GFEB	biogenic
CCOc1ccc([C@H]2[C@H](Oc3cccc(C#N)c3)C(=O)N2CCOC)cc1OC	58202298	VCRCUBDTSVDKID-SFTDATJTSA-N	396.443	2.943	30	40	GFEB	
CC(C)NS(=O)(=O)c1cccc(/C(O)=N/c2nc(C(F)(F)F)c[nH]2)c1	84620706	PVHBTDXDZSGGDQ-UHFFFAOYSA-N	376.360	2.752	30	40	GFEB	
N#Cc1ccc(OC2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)nc1	90607657	VBZJLPFLVQRSTQ-UHFFFAOYSA-N	394.456	2.734	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccncc1	408534932	MYRHYTVKNLWLRZ-ZDUSSCGKSA-N	376.294	2.702	30	40	GFEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1/N=C/c1cccc([N+](=O)[O-])c1	3266650	UFKQUTKNRUIPLN-AWQFTUOYSA-N	379.401	2.751	30	40	GFEB	
Cc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101311980	CJZGZWKROOQFEU-UOOAFGRTSA-N	386.498	2.910	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102799531	BESZYDUBNGAFMM-SELCWUDQSA-N	396.399	2.971	30	40	GFEB	
O=C(Cc1ccc2c(c1)CCC2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36385508	VYXZQSXWXRCXSZ-UHFFFAOYSA-N	397.500	2.827	30	40	GFEB	
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1ccccc1	4207662	LEYJTYFORWTGCD-RGVLZGJSSA-N	379.869	2.974	30	40	GFEB	
CCOc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCCc1ccccc1	4423954	IXZIYTQLFPAELY-HYARGMPZSA-N	393.447	2.940	30	40	GFEB	
C[C@@H](c1ccccc1)N1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1	25395003	FWNZPECNZGPRTE-KRWDZBQOSA-N	377.444	2.620	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N1CCCCC1	40284551	BHRRNNINJLWEKQ-UHFFFAOYSA-N	390.465	2.890	30	40	GFEB	
C=CCNC(=O)CSc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1	223398959	QUMVCJCAOGSABG-UHFFFAOYSA-N	390.530	2.902	30	40	GFEB	
N#Cc1cc(F)ccc1CN1CCC[C@@]12CCCN(C(=O)C1CC(O)C1)CC2	2056226307	PBUPXKOAYAHHPX-INXVGGANSA-N	385.483	2.815	30	40	GFEB	
CCN1C(=O)C[C@@H](C(=O)NC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	100637703	LTVKKSZZJPMCKC-JPCVJQKGSA-N	376.265	2.787	30	40	GFEB	
Cc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)s1	4857777	ZRPWBOIHHBEYQY-UHFFFAOYSA-N	399.457	2.768	30	40	GFEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	104638221	FCFZDZLLALWQGN-LNOZMZEOSA-N	376.368	2.786	30	40	GFEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1cccc([N+](=O)[O-])c1	408535567	ODCQXDQPCYDJIF-AWEZNQCLSA-N	386.751	2.850	30	40	GFEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1O	5408523	VZTJHNCVMQIXPU-IBGZPJMESA-N	397.427	2.670	30	40	GFEB	
COc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc(OC)c1OC	6610991	ITNGENCFZYBAQC-GFCCVEGCSA-N	384.388	2.768	30	40	GFEB	
CCOc1cc(-c2c(-c3ccccc3)c[nH]c(=N)c2C#N)ccc1OCC(N)=O	408977698	FHINAMDRLZYMEH-UHFFFAOYSA-N	388.427	2.963	30	40	GFEB	
CN1CCN(C(=O)CSc2nc(C3CC3)cc(C(F)(F)F)c2C#N)CC1	20528750	JXBZJVPOUDWLQM-UHFFFAOYSA-N	384.427	2.716	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1	408621376	RNQROWSMBBBFGM-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
COc1ccc(/C(N)=N/OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1OC	12655438	RZYRAXQDQJUZIV-UHFFFAOYSA-N	379.756	2.743	30	40	GFEB	
Cc1nc2c(c(N3C[C@H]4CN(c5ncc(C#N)cc5Cl)C[C@@H]4C3)n1)CCC2	1888869691	OVBODILIAQFBDB-GJZGRUSLSA-N	380.883	2.766	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccn2)cc1	4041244	HDCIACRHTATPHR-IBGZPJMESA-N	379.460	2.920	30	40	GFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OC(C)C	409351021	WUVLRQJJEYVNMO-UHFFFAOYSA-N	383.404	2.789	30	40	GFEB	
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1	4812695	JCDQSIUEFOHQCL-YESZJQIVSA-N	395.507	2.872	30	40	GFEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OC	408903442	XZHFJBWDRICCNX-RVDMUPIBSA-N	386.473	2.635	30	40	GFEB	
C[C@@H](OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(C#N)cc1	7622058	HMSARWOFPWYLBM-CQSZACIVSA-N	377.400	2.869	30	40	GFEB	
C/N=C1/S/C(=C/c2cc(Br)c(OC(C)=O)c(OC)c2)C(=O)N1C	4539180	RTOBNHIAQOTZNL-FLPZBXERSA-N	399.266	2.915	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	36638743	HUOSMMHJPDLFRQ-HTRDNWSGSA-N	398.525	2.511	30	40	GFEB	
C=CCNC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(C)cc2)c1	224776682	ZHWWLTXGAYHPDP-UHFFFAOYSA-N	388.489	2.740	30	40	GFEB	
CCC(CC)CN(CCC#N)c1ncnc2c1ncn2C[C@@H](O)[C@H]1CCCO1	1614994977	REPOCKTYCCUPNT-IAGOWNOFSA-N	386.500	2.522	30	40	GFEB	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O	5167918	NYQPUEIQMATYLX-NRFANRHFSA-N	390.443	2.559	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	101318819	QWCCGBHHZIKEIW-SMXHQDLGSA-N	396.534	2.733	30	40	GFEB	
CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)CC1	4325525	WMQLPZYEQUYZNX-QGZVFWFLSA-N	393.491	2.865	30	40	GFEB	
CCN(CC)C(=O)COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1	4426096	BQZJRMWRIYXMDF-HXUWFJFHSA-N	395.463	2.547	30	40	GFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1Cl	408590775	QJORHKJZOAQKKL-DFCJJYPASA-N	386.835	2.744	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccn1	8743263	YWZVEFAQPNSORN-WOOAAIBNSA-N	391.427	2.811	30	40	GFEB	
COc1cc(OC)cc([C@H](NC(=O)N[C@@H]2CCCC[C@@H]2C#N)c2nccn2C)c1	596105845	ZWRHGZXYLRNAIU-ZMYBRWDISA-N	397.479	2.908	30	40	GFEB	
O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1ccc2c(c1)OCCO2	13758695	IZBBXWUSRRVLGA-UHFFFAOYSA-O	376.436	2.799	30	40	GFEB	
O=C1/C(=C/c2ccccc2)Oc2c1ccc1c2CN(CCN2CCOCC2)CO1	22806746	BPGWFCFBWCFATJ-STZFKDTASA-N	392.455	2.787	30	40	GFEB	
C=CCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cc(C)ccc3nc21	100627536	GVOHAAPZIFJTKR-UHFFFAOYSA-N	391.475	2.686	30	40	GFEB	
Cc1ccc(S(=O)(=O)N[C@@H](CCn2cnc(C#N)n2)c2ccccc2)cc1	21914792	CTZMPTPGPPRLLC-SFHVURJKSA-N	381.461	2.568	30	40	GFEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O	3347764	QQWRYOVHAOAQOM-UHFFFAOYSA-N	377.425	2.928	30	40	GFEB	
CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)cc1	4384702	NJXSGHJBKLPELN-CQSZACIVSA-N	383.473	2.986	30	40	GFEB	
Cc1ccc(S(=O)(=O)N(CCCC#N)c2ccc3c(c2)n(C)c(=O)n3C)cc1	4511482	RZDUHLKKYCMBMB-UHFFFAOYSA-N	398.488	2.685	30	40	GFEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(OC)c(OC)c4)cnc3c2c1	4825380	PCHDDVUQOPDPSB-LSHDLFTRSA-N	378.388	2.786	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	5322414	VVKZEIBRHRSOAE-AYGAQVIVSA-N	386.926	2.593	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cccc(Cl)c2C)n(C)c1=O	8464721	STLNLAYAPBXGPR-UHFFFAOYSA-N	385.855	2.586	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1	9926612	HPLBZOABPFYWHS-QGZVFWFLSA-N	394.471	2.594	30	40	GFEB	
CC(=O)Nc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	10636035	YZJXCFHPGLRSFC-UHFFFAOYSA-N	376.460	2.865	30	40	GFEB	
COc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(OC)c1OC(F)F	23654335	UWPSYRKAJHSUET-RGDDUWESSA-N	382.315	2.533	30	40	GFEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1-c1ccccc1	33175317	JBGKOOVFOFDNJJ-UHFFFAOYSA-N	378.417	2.884	30	40	GFEB	
O=S(=O)(/N=C(\O)Cc1ccc(OC(F)F)cc1)c1ccc2c(c1)OCCO2	48461742	PTFXUWZOHQVKDB-UHFFFAOYSA-N	399.371	2.947	30	40	GFEB	
Cc1ccc(CC(=O)N2CCN(C(=O)c3c(F)cc(C#N)cc3F)CC2)cc1	89632173	DPZCGGXRHBGGBQ-UHFFFAOYSA-N	383.398	2.672	30	40	GFEB	
COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccco2)C(C#N)(C#N)[C@H]1c1ccco1	103077386	NMMIFVVJLCKHHO-BMFZPTHFSA-N	396.355	2.561	30	40	GFEB	
CCc1ccc(S(=O)(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cc1	1775970251	JLCUJRSPYMDZCG-GOSISDBHSA-N	385.489	2.995	30	40	GFEB	
N#Cc1ccccc1OCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	23559475	UWFISWKMQNOYFL-UHFFFAOYSA-N	390.365	2.700	30	40	GFEB	
C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)COC	12389382	DCQCZORSBZSBBK-UHFFFAOYSA-N	392.477	2.717	30	40	GFEB	
COc1ccc2cc(C(=O)N3CCC[C@H](Oc4nccnc4C#N)C3)[nH]c2c1	225484532	GNGYWEPNGLTTPA-HNNXBMFYSA-N	377.404	2.522	30	40	GFEB	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)N(c2nc(N)ncc2Cl)CC3)no1	95917927	YZLVZEPJQXFXFT-FQEVSTJZSA-N	395.850	2.962	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)c(OC)c1	18037154	COTQJCMJIWMUNU-GOSISDBHSA-N	378.384	2.806	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	870893	OWQCMWIYXLZCHO-HXUWFJFHSA-N	386.492	2.817	30	40	GFEB	
COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F	4548676	NGFLFOXCGLOCIW-HNNXBMFYSA-N	389.399	2.868	30	40	GFEB	
O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)N/C(=N/Cc2ccco2)N1	4992873	MZKKAHOFXAYTPG-CYBMUJFWSA-N	381.219	2.559	30	40	GFEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]	5163564	GMJODIRDYAAQIU-GIJQJNRQSA-N	385.348	2.817	30	40	GFEB	
C=C(C)CSc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C	10386053	NPTGHAKNOHCZKR-UHFFFAOYSA-N	390.896	2.804	30	40	GFEB	
N#CCCN1CCN(C2=NC(=O)/C(=C\c3c[nH]nc3-c3ccccc3)S2)CC1	23230526	QXOVMEOSTNZJON-GHRIWEEISA-N	392.488	2.578	30	40	GFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639122	RFCRSZOUEOLKBI-BHQQRDBZSA-N	390.889	2.881	30	40	GFEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@]2(O)[C@H](OC)O1	225452469	GOQQRZOTZSUDEC-OZEYLKGYSA-N	396.867	2.548	30	40	GFEB	biogenic,in-vitro
N#Cc1ccc(CN2CCOC[C@@]3(CC(=O)N(c4ccc(F)cc4)C3)C2)cc1	585104169	JXAWUUNFDIGMIQ-QFIPXVFZSA-N	379.435	2.953	30	40	GFEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2256825	NCFOZNCYVTYEQJ-BRJLIKDPSA-N	387.447	2.830	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101301067	SXEDJOBHAVENOG-HJUNTIBCSA-N	386.926	2.988	30	40	GFEB	
O=C(Cn1cc(/C=N\c2ccc3c(c2)OCO3)c2ccccc21)N1CCOCC1	408960186	DEKUUKRWBFDHIY-FMCGGJTJSA-N	391.427	2.979	30	40	GFEB	
CCOc1ccc(-c2cn(C3CN(C(=O)c4ccc(C#N)c(C)n4)C3)nn2)cc1	95998033	CQKMFUDEWPMXQB-UHFFFAOYSA-N	388.431	2.616	30	40	GFEB	
C=CCNC(=O)CSc1nnc(-c2ccccn2)n1-c1cccc(OC)c1	35289515	NBSHWXKNRPHISS-UHFFFAOYSA-N	381.461	2.732	30	40	GFEB	
CC[C@@H](CCNc1ncc([N+](=O)[O-])cc1C#N)Nc1ncc([N+](=O)[O-])cc1C#N	32829294	IHBRIMKSNYWBQW-ZDUSSCGKSA-N	396.367	2.729	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	1529453780	SUAWJSRCKSHPRX-AVOZCFMNSA-N	387.233	2.542	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	32059845	KMWPSLFPQXUIEH-UHFFFAOYSA-N	380.444	2.938	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314327	KLPAJKPOSGGVFC-FTFAEBDGSA-N	398.525	2.859	30	40	GFEB	
CN[C@H]1CCCN(c2c(F)cc3c(c2OC)[C@H](C2CC2)C=C(C(=O)O)C3=O)C1	21985892	OUNHCDCIRUTXPN-STQMWFEESA-N	388.439	2.723	30	40	GFEB	
C[C@H](OC(=O)Cc1ccc(N2CCCC2=O)cc1)C(=O)Nc1sccc1C#N	25118312	KVLVCHNNMORQCZ-ZDUSSCGKSA-N	397.456	2.859	30	40	GFEB	
C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2c3ccccc3ccc21	100893244	JOBSWLZSXKNZOP-MRCUWXFGSA-N	379.441	2.618	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101303529	JHZNOVWNYULFDN-HJUNTIBCSA-N	386.926	2.906	30	40	GFEB	
CCCOc1ccc2ccccc2c1CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	12781930	KNTYWFFKAJWFHY-UHFFFAOYSA-N	392.459	2.534	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	9141522	UKPRGBHQEDCYEG-FPYGCLRLSA-N	396.315	2.570	30	40	GFEB	
CCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1	70462136	YQNAYUXKPRFVKC-UHFFFAOYSA-N	380.404	2.828	30	40	GFEB	
N#CCCN(Cc1cccnc1)C(=O)Nc1ccc(CCN2CCOCC2)cc1	79052620	PKKQBNWNOZOYCU-UHFFFAOYSA-N	393.491	2.904	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	18193331	DRZARGNCZMMRNG-GOSISDBHSA-N	399.399	2.587	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)cs1	10134001	MXXJJOHZASLXJS-LLVKDONJSA-N	389.433	2.696	30	40	GFEB	
Cc1cc(Br)ccc1NC(=O)CSc1nc(=O)[nH]c(C)c1C#N	32776391	YVXQWYDNPUHAIS-UHFFFAOYSA-N	393.266	2.752	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)cc1	23025887	ATIHLVZKRAIOLP-UHFFFAOYSA-N	395.484	2.804	30	40	GFEB	
C#CCOc1cccc(NC(=O)N2CCN(Cc3nccn3C(F)F)CC2)c1	79068041	DEIBURJNVPEZHP-UHFFFAOYSA-N	389.406	2.640	30	40	GFEB	
CNC(=O)N(O)[C@@H]1N(/N=C/c2c[nH]c3ccccc23)C(=S)SC1(C)C	4795098	TWFUXWZXEZPVGZ-PFHXIJNMSA-N	377.495	2.971	30	40	GFEB	
Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3sc4c(c3C#N)CCC4)C2=O)c1	4838032	KKJAVORLZNJHNR-GDNBJRDFSA-N	392.440	2.996	30	40	GFEB	
O=C1C2=C(Nc3[nH]nc(O)c3[C@H]2c2cc([N+](=O)[O-])ccc2O)c2ccccc21	18196152	ITXAVFRSYYOQLQ-ZDUSSCGKSA-N	376.328	2.894	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1cccnc1	4858871	BKONRQYTUASSNH-KRWDZBQOSA-N	385.493	2.752	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	18195846	SIBITSPELDUQOB-AWEZNQCLSA-N	398.375	2.953	30	40	GFEB	
C[C@@H]1CN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)C[C@@H](C)O1	19497361	MROCYMCMLGPOLN-QZTJIDSGSA-N	386.455	2.917	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	33936350	GFXKVGAAFGMNAC-ONUMYQOESA-N	399.443	2.568	30	40	GFEB	
CN(C)c1ccc(/[N+]([O-])=C/c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	100494579	PHPSAIJNNNNTFN-MFOYZWKCSA-N	375.297	2.738	30	40	GFEB	
Cc1cccc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101309888	HFOQHXKLQJODCA-MQINBFPNSA-N	380.535	2.951	30	40	GFEB	
N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)O2	225823979	OKLAJIZIXCVEEP-UHFFFAOYSA-N	396.468	2.888	30	40	GFEB	
N#Cc1ccc(NC[C@@H]2CC[C@]3(COCCN(CCc4ccccc4)C3)O2)nc1	306142941	XOTFPNRAMRBLIV-GMAHTHKFSA-N	392.503	2.858	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(F)c2)S(C)(=O)=O)cc1	408629670	FXJMDBHQLWWCKH-UHFFFAOYSA-N	378.425	2.795	30	40	GFEB	
O=C(OCC#CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	3040359	VRFMWKDYJSPAIK-UHFFFAOYSA-N	384.300	2.520	30	40	GFEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101222550	PIQTZBRVMRXRRX-TXDDRFEGSA-N	379.290	2.615	30	40	GFEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@H]2CCS(=O)(=O)C2)cc1	6810323	BKOVIFUZXRJYSC-KRWDZBQOSA-N	389.473	2.982	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634130	MCJFTXGMZOUSGI-HJUNTIBCSA-N	386.926	2.988	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	245228693	CNFNNSLSVPLADE-IJMXOLJRSA-N	386.926	2.988	30	40	GFEB	
CC(C)CNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1	585294901	VXPXTVUUYCFIJZ-OAHLLOKOSA-N	385.497	2.723	30	40	GFEB	
CC(=O)OC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(N=C(C)C)C(=O)[C@H]12	5601616	IZWDECYHTPOGKZ-GLCVTWPJSA-N	388.423	2.949	30	40	GFEB	
CSc1ccc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)cc1	18201248	WIUJBIYBNNKNJC-CQSZACIVSA-N	389.436	2.950	30	40	GFEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(SCCO)c([N+](=O)[O-])c1	6505015	RSFWGEAYBIQFKT-YBFXNURJSA-N	384.417	2.580	30	40	GFEB	
N#Cc1ccsc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	10756300	ZMKKPPZEAPGZEO-GFCCVEGCSA-N	381.504	2.721	30	40	GFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2	18179111	SUYKAFVQYLGAMV-OAHLLOKOSA-N	399.878	2.938	30	40	GFEB	
C#CCN1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1	50024604	SNWQDNSTKSLFCR-UHFFFAOYSA-N	379.426	2.699	30	40	GFEB	
Cc1cc(N2CCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)nc(C(C)C)n1	11010077	QHZVJSIMSTVMPZ-KRWDZBQOSA-N	393.491	2.896	30	40	GFEB	
Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1	8749857	MHQHBGYZQVCWBP-UHFFFAOYSA-N	382.439	2.951	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318209	DXVJTKISPVWSDW-WMEZAZGNSA-N	380.535	2.951	30	40	GFEB	
Cc1ccc(C)c(S(=O)(=O)/N=C(\O)CCN2C(=O)c3ccccc3C2=O)c1	46929311	ZWBVSDRGNKKLNA-UHFFFAOYSA-N	386.429	2.635	30	40	GFEB	
CN(C)c1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1	3191562	BHXMPTXKOCFDDC-GZTJUZNOSA-N	382.283	2.828	30	40	GFEB	
O=S(=O)(c1ccc(N/N=C/c2ccc(F)cc2F)nc1)N1CCCCC1	6786500	ROGCBJCQEWNKGV-SRZZPIQSSA-N	380.420	2.980	30	40	GFEB	
COc1cc(N[C@H]2CCCN(S(=O)(=O)CCCCC#N)C2)cc(OC)c1	79111012	WFACVKSVNHSYPM-HNNXBMFYSA-N	381.498	2.604	30	40	GFEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)nc1	408750080	KGTOBFKAEJFCPF-WCSRMQSCSA-N	382.130	2.812	30	40	GFEB	
CC(C)c1ccc(C(=O)N2CCOC3(C2)CN(c2ccc(C#N)cn2)C3)cc1	521398246	GQJONPFBHXYQQR-UHFFFAOYSA-N	376.460	2.808	30	40	GFEB	
C=CCSc1nnc(NC(=O)COc2ccc([N+](=O)[O-])c(OC)c2)s1	223713749	GTCPKUSMKFMCJP-UHFFFAOYSA-N	382.423	2.751	30	40	GFEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C\C=C/c2ccccc2[N+](=O)[O-])cc1	17149112	XYJIONFXQWFHCU-YPGNYQHXSA-N	388.405	2.531	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4cccc(C)c4C)c(C)c(C)n23)n(C)c1=O	4370481	ZOJFQPBZXVRRLH-UHFFFAOYSA-N	377.448	2.558	30	40	GFEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Cl)cc1	102799750	WPTQZZUSFZGBAV-UYTDBDHRSA-N	375.783	2.893	30	40	GFEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102886539	IVSRBRWWFICGOK-GROYHEBESA-N	396.355	2.917	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1	103959896	WQVVVSPCUNTLOW-LFVOPCPISA-N	397.427	2.859	30	40	GFEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(C(=O)O)cc3C)C(=O)NC2=S)cc1	1095340	KUFFTQZDPCPLJI-LKKXKRCMSA-N	395.440	2.768	30	40	GFEB	
COc1ccc(C(=O)OCC(=O)NC2(C#N)CCCC2)cc1Br	6589707	KKJKRTLBGAMSBG-UHFFFAOYSA-N	381.226	2.567	30	40	GFEB	
Cn1c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)nnc1C1CC1	4946914	LJHSVFQCHZXALD-UHFFFAOYSA-N	399.476	2.503	30	40	GFEB	
C=CCONC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1	1569151122	ZSGQFRMCSPMGBH-UHFFFAOYSA-N	375.388	2.982	30	40	GFEB	
CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(OC)c(C)c1	226070435	XDQBIADIYWQPKS-UHFFFAOYSA-N	387.461	2.525	30	40	GFEB	
C[C@H](NC(=O)C1(C)CCN(c2ccc(Cl)cc2C#N)CC1)c1ncn(C)n1	578754837	OFRVUUBFJQWHFL-ZDUSSCGKSA-N	386.887	2.824	30	40	GFEB	
COc1ccccc1OCC#CCNC(=O)c1cncc(Br)c1	90610344	LHCUTESUSRQUAP-UHFFFAOYSA-N	375.222	2.665	30	40	GFEB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(C#Cc2cccs2)c1	32905246	KYUSWQFHVPFKQT-UHFFFAOYSA-N	393.468	2.951	30	40	GFEB	
CN(CCCc1n[nH]c(N)c1C#N)c1nc(C(F)(F)F)nc2ccccc12	12628186	IBPNXSUZWYIWFL-UHFFFAOYSA-N	375.358	2.895	30	40	GFEB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)NC1(C#N)CCCCC1	12789324	ODBMEOKOHCGIAD-UHFFFAOYSA-N	396.413	2.918	30	40	GFEB	
CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	5205258	HTDSGLBLFRDTQN-GAYUIZRLSA-N	398.525	2.511	30	40	GFEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc1	4590555	AXVFYGUWRDKMSD-OAHLLOKOSA-N	399.428	2.641	30	40	GFEB	
CC(=O)[C@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Cl)ccc3N12	4710463	DLACZKJZAFQYSH-JKBKZWBZSA-N	392.846	2.687	30	40	GFEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)[C@H]1CCCO1)C2	585106982	MQSMJSGLHREBOS-XMSQKQJNSA-N	378.476	2.875	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C1=O	13554889	FRCMAMACSJVZDO-SFQUDFHCSA-N	395.390	2.922	30	40	GFEB	
COc1ccc(C2CC(=O)C(=C(C)NCCc3c[nH]cn3)C(=O)C2)cc1OC	100432845	OOGFBZBSCAPXIC-UHFFFAOYSA-N	383.448	2.549	30	40	GFEB	
O=[N+]([O-])c1ccc(NN=C2CCCCCC2)c(S(=O)(=O)N2CCOCC2)c1	6675252	CACJKFBJGWVECX-UHFFFAOYSA-N	396.469	2.738	30	40	GFEB	
CCc1ccc(-n2nnnc2C/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	8648629	NKLHVTSYZSKHOA-VCHYOVAHSA-N	396.367	2.682	30	40	GFEB	
C=CCn1c(=N)c(C(=O)NCc2ccc(C)cc2)cc2c(=O)n3ccccc3nc21	100861136	LSUYQXPAIPOQFD-UHFFFAOYSA-N	399.454	2.553	30	40	GFEB	
C[C@H]1CCC[C@H](C)N1C1=NC2(CCN(Cc3ccccc3)CC2)[C@H](C#N)C(=O)N1	20673330	MVYZYFSMRHOJSP-CMKODMSKSA-N	393.535	2.910	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1	13011911	MEPYXWBLCPSECU-UHFFFAOYSA-N	379.416	2.520	30	40	GFEB	
O=C1/C(=C/c2cccs2)Oc2cc(OCC(=O)N3CCC[C@H]3CO)ccc21	13727945	RSABPVBPBRQMDU-VQIMKDEXSA-N	385.441	2.726	30	40	GFEB	
N#Cc1ccc(CN2CCN(CCC(=O)Nc3sccc3C#N)CC2)cc1	22804726	SYRGEKKPPOBUKB-UHFFFAOYSA-N	379.489	2.638	30	40	GFEB	
Cc1cc(NC(=O)c2ccc(I)cc2)n(CCC#N)n1	3190631	QBJHRFIWDDKURS-UHFFFAOYSA-N	380.189	2.962	30	40	GFEB	
COc1ccc(CCN(C)Cc2nc3ccccc3c(=O)n2CC#N)cc1OC	23762471	UXNZTUJXDRLGHP-UHFFFAOYSA-N	392.459	2.612	30	40	GFEB	
COCc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N	1080165	WNRWSFPWSQLNLZ-UHFFFAOYSA-N	379.338	2.832	30	40	GFEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2cccc([N+](=O)[O-])c2Cl)n1	10338893	AKJCCLOAFWMMAO-UHFFFAOYSA-N	397.782	2.965	30	40	GFEB	
CCN(CC(=O)Nc1c(F)cccc1F)CC(=O)N(C)C1(C#N)CCCCC1	12819364	FZGCMWXIWMCUFC-UHFFFAOYSA-N	392.450	2.910	30	40	GFEB	
Cc1[nH]c2ccccc2c1CCN/C(O)=N/S(=O)(=O)Oc1ccc(F)cc1	3622353	PFXSPNFUKGOAOU-UHFFFAOYSA-N	391.424	2.985	30	40	GFEB	
CO[C@H]1CCN(CCOc2ccccc2C#N)[C@@H](CNC(=O)OC(C)(C)C)C1	96006537	LNECPKLFLRUJNZ-MSOLQXFVSA-N	389.496	2.941	30	40	GFEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	408719291	KRXKBIOEEDNOMC-RXXFDMOWSA-N	390.395	2.874	30	40	GFEB	
COc1ccc(/N=C2/S[C@H](CC(=O)NCc3ccccc3)C(=O)N2C)cc1	83309932	BVVKVMPJQCULKW-MBOBHEEDSA-N	383.473	2.963	30	40	GFEB	
CO[C@@H](C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1	69571245	OQOMTQYLQJJEQX-OAHLLOKOSA-N	398.362	2.770	30	40	GFEB	
N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	13573404	IGGVIEZCEGCQHB-INIZCTEOSA-N	375.413	2.682	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)c(C)c1	102882146	PJCRFYGLQQVIBB-NHFXJNLRSA-N	394.471	2.987	30	40	GFEB	
CSc1nc(N)nc(SCC(=O)Nc2nc3ccccc3s2)c1C#N	2863432	PCILYMWQEGDZQY-UHFFFAOYSA-N	388.503	2.993	30	40	GFEB	
CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC#N)N2C1=O	2967006	BJCFOZUAOGBJMS-HNNXBMFYSA-N	383.477	2.598	30	40	GFEB	
CCOC(=O)[C@]1(C)/C(=N\Nc2ccc(C)cc2)C(=O)C(=O)N1c1ccccc1	4539579	IAGUZWVSDMHBLL-ABCSWIFBSA-N	379.416	2.701	30	40	GFEB	
COc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1O	4551319	ARRVQULVAQZHGG-KGENOOAVSA-N	382.468	2.837	30	40	GFEB	
CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N	7218841	AIMLWDFZPKVBDT-UHFFFAOYSA-N	375.475	2.539	30	40	GFEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)c1	9358330	MYNWPFHAUVUZCU-REZTVBANSA-N	389.828	2.889	30	40	GFEB	
C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1	12814754	CLLLSQKRVOIDDM-IYBDPMFKSA-N	380.510	2.523	30	40	GFEB	
C=CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1	14927744	OAKUQNNLJYSROY-CQSZACIVSA-N	380.448	2.880	30	40	GFEB	
C[C@@H](O)CN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1	17084597	HXCCXXOHKBKLCD-YIHZXQOTSA-N	397.500	2.705	30	40	GFEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc[nH]c2=S)CC1	29239688	UJPPIEBVNGWTBV-UHFFFAOYSA-N	381.417	2.826	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505572	UTEAOJJJUDDSCO-VTNSMKTPSA-N	388.461	2.612	30	40	GFEB	
CCOc1ccccc1N1CCN(CC(=O)[C@H](C#N)c2nc(C)cs2)CC1	34854543	IPAYGVAMJZEJDH-INIZCTEOSA-N	384.505	2.849	30	40	GFEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccc(F)cc1F)OCO3	35311940	DKUYTAYMIYSPHX-UHFFFAOYSA-N	396.353	2.955	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1	40131784	JUXOXLGUAGASJX-AWEZNQCLSA-N	399.882	2.901	30	40	GFEB	
CC[C@H](C)/C(O)=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(C)C)c(F)c1	95444262	YDOWFAUWEGJGPO-JTQLQIEISA-N	380.463	2.667	30	40	GFEB	
CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409403227	HESJRLIKXRWHFM-GVAFMPQTSA-N	389.249	2.989	30	40	GFEB	
COC(=O)C1=CC(=O)[C@H](C(=O)Nc2ccc(OC)cc2)[C@@H](c2ccccc2)O1	1623993	UNRNOOANIVAJPP-RBUKOAKNSA-N	381.384	2.647	30	40	GFEB	
C#CCOc1c(Cl)cc(C[C@@H]2SC(=S)N(CCOC)C2=O)cc1OC	8104581	OFPPUTFWEQHBGX-AWEZNQCLSA-N	399.921	2.778	30	40	GFEB	
C=CCN1C(=O)[C@@H]2[C@H](c3ccc(C)cc3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	100435330	GEXPSGXEDGPCSY-QIQSYULWSA-N	392.499	2.858	30	40	GFEB	
CN(C)c1ccc(/C=N\N=C2\NC(=O)[C@H](Cc3cccc([N+](=O)[O-])c3)S2)cc1	5009000	ZGPMMUYFZNAFIM-BRLDDBHUSA-N	397.460	2.825	30	40	GFEB	
COc1cc(C)c(CN(C)C[C@H](O)COc2ccc(CC#N)cc2)cc1OC	8132657	LVWKSGPNKDXVNJ-IBGZPJMESA-N	384.476	2.950	30	40	GFEB	
N/C(=N/Cc1cc(F)ccc1Br)N1CCN(c2nccs2)CC1	95948312	QZGCKMDEIKEOIM-UHFFFAOYSA-N	398.305	2.682	30	40	GFEB	
COC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1	242723027	YBGCYVHYDAQSHD-XUVXKRRUSA-N	385.441	2.820	30	40	GFEB	
C#CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21	250885497	AJEDNPPINVZNFN-IMJPHPDISA-N	383.451	2.970	30	40	GFEB	
N#Cc1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CCC2	36080469	CEGKGZAZMGJOOD-UHFFFAOYSA-N	386.502	2.801	30	40	GFEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl	2317244	VVPIRSYNIWIVIT-HNNXBMFYSA-N	377.824	2.821	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1	101299922	RJKGYQQLAYFKFC-SMXHQDLGSA-N	395.550	2.544	30	40	GFEB	
C=CCn1c(SCC(=O)NC(=O)NCCC)nc2ccc(Cl)cc2c1=O	3369997	ZJINOAZGJCUOQA-UHFFFAOYSA-N	394.884	2.564	30	40	GFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1cccs1	5158319	RBVSMCDAQXRLAQ-LFIBNONCSA-N	380.451	2.887	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCC#N	4510839	KAXPZXABXFGYQL-MRXNPFEDSA-N	382.416	2.689	30	40	GFEB	
N#Cc1cnc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nc1N	7461905	LHXVEAGPNSIYLI-UHFFFAOYSA-N	389.440	2.892	30	40	GFEB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N([C@H](C)C(=O)Nc2ccccc2C#N)C1=O	7778416	IGFGBUJSUWOQCP-ASSNKEHSSA-N	394.406	2.882	30	40	GFEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(C)(=O)=O)s1	224191314	BCUFWVWYUKFDFU-UHFFFAOYSA-N	398.535	2.529	30	40	GFEB	
COC(=O)C[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(O)cc1	252461038	KBIDLBJTJNLXFN-XXBNENTESA-O	386.468	2.869	30	40	GFEB	biogenic
CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)cc1	13747228	QMANNINFESJJTI-SRZZPIQSSA-N	386.477	2.578	30	40	GFEB	
CS[C+](c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1	16248656	DELWHYPOROHTHV-UHFFFAOYSA-N	397.571	2.564	30	40	GFEB	
CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	16741127	UDFZJDRDMSZGEH-FWSWYPJWSA-N	396.534	2.877	30	40	GFEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnnn1C1CCCC1	9077060	CPUYKGWTSPRXHO-UHFFFAOYSA-N	386.481	2.836	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1	17146885	HQTMFXRKQFHFEP-LJQANCHMSA-N	397.427	2.934	30	40	GFEB	biogenic
C=CCn1c(SCC2=N[C@H]3C=CC=C[C@H]3C(=O)N2)nnc1-c1ccccc1O	111476942	DVUDHUBCMVOAOO-HIFRSBDPSA-N	393.472	2.568	30	40	GFEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(C(=O)N(C)C)cc1	32902200	LKEKQFXVPRAJPY-UHFFFAOYSA-N	376.416	2.882	30	40	GFEB	
CCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]12	33353020	JEVKXMSVCSDQAB-CWIFOLKKSA-N	385.501	2.860	30	40	GFEB	biogenic
Cc1cc(C)n([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccsc2)n1	575614124	OHLNYJFLGJDTAE-GOSISDBHSA-N	393.472	2.777	30	40	GFEB	
Cc1oc(-c2nc(C#N)c(NCC(C)C)o2)cc1S(=O)(=O)N1CCCC1	40266799	BMADVQOFSSDVHH-UHFFFAOYSA-N	378.454	2.967	30	40	GFEB	
N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1	20744960	BTXOIRGDYFOQSD-MRXNPFEDSA-N	391.269	2.587	30	40	GFEB	
Cc1noc(C)c1CCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	32777667	HJXNYRDQSJEPTR-UHFFFAOYSA-N	395.419	2.693	30	40	GFEB	
O=C(/C=N/OCC(=O)N[C@@H]1CCCc2ccccc21)Nc1ccc([N+](=O)[O-])cc1	5838300	KNWGAEGRKHEXTC-AGKWGAAGSA-N	396.403	2.730	30	40	GFEB	
COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCCCC#N	6441291	CPEYXGPPNKPFQI-NTEUORMPSA-N	392.458	2.664	30	40	GFEB	
COc1ccccc1CNC(=O)[C@@H](C)N1CCCN(c2ccccc2C#N)CC1	52801227	VPQUGPTWPBYAIR-GOSISDBHSA-N	392.503	2.784	30	40	GFEB	
Cc1noc(C)c1S(=O)(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1	55595635	QWIWZCJNHMETAG-UHFFFAOYSA-N	375.328	2.905	30	40	GFEB	
COc1ccc(-c2nc(C)c(C(=O)/N=C3\NC(=O)NC3(C)C)s2)cc1OC	79056518	GLLDEDNGCFILAF-UHFFFAOYSA-N	388.449	2.766	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310618	MQXMRIWOXPASKK-IUTYPILCSA-N	380.535	2.951	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1	102927274	AHMXBPGATDTLIJ-GHNGSUTGSA-N	385.391	2.902	30	40	GFEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O	220448427	PSOAQIIKFDMUJA-GFCCVEGCSA-N	393.415	2.824	30	40	GFEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(C(C)C)cc1	6202476	DQYVEYUCFQOPPD-MRXNPFEDSA-N	381.432	2.747	30	40	GFEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	9089311	YXWDQCYJQWNZPI-IBOXJLQUSA-N	389.766	2.985	30	40	GFEB	
C=CCn1c(SCC(=O)N2CCO[C@H](C)C2)nc2sc(C)c(C)c2c1=O	11149335	WQXAMZGGEQHNJJ-LLVKDONJSA-N	393.534	2.600	30	40	GFEB	
CC(C)(C)OC(=O)N1CCN(CC(=O)N[C@@H](c2ccccc2)C2CC2)[C@@H](C#N)C1	79019932	JHRFDBGTFASKQE-ICSRJNTNSA-N	398.507	2.699	30	40	GFEB	
O/C(COc1ccccc1-n1cnnc1)=N\c1nc(Cc2ccc(F)cc2)n[nH]1	95475449	GUKACHSXLGBPDE-UHFFFAOYSA-N	393.382	2.782	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccsc1)c1cccs1	253403925	QQURUAZVHDRQNX-LJQANCHMSA-N	397.481	2.672	30	40	GFEB	
COC(=O)c1ccc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c(C)c1	24919965	HYDXZWXLTFOWOT-UHFFFAOYSA-N	391.431	2.884	30	40	GFEB	
CC(C)C[C@H](C(=O)OCc1cccc(C#N)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	11679037	XQXPVCZBXFMWQW-GBESFXJTSA-N	380.444	2.967	30	40	GFEB	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1cc(C)n[nH]1	5625912	JUXUXXSPXWCZND-FRKPEAEDSA-N	393.270	2.919	30	40	GFEB	
CCOC(=O)CN1C(=S)N/C(=N\c2ccccc2)[C@]12CCOC(C)(C)C2	5889162	WDVRNZBGITVUMQ-LJQANCHMSA-N	375.494	2.798	30	40	GFEB	
COc1ccc([C@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)N(C)C)cc1	29256331	ZYIQPSHXMMXKLH-NRFANRHFSA-N	397.523	2.774	30	40	GFEB	
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1	409389198	GQIWNXLLRYPDDO-LLVKDONJSA-N	377.293	2.696	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@@H]3COCCN3CCOCCC#N)c2C)c1	549542651	CRHVTJBEYCKLJE-FQEVSTJZSA-N	384.480	2.801	30	40	GFEB	
CCN(C[C@@H](C)C#N)C(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1	50219742	JSTRGLJBENPKNE-JTQLQIEISA-N	398.213	2.522	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccs1)n1cccn1	575613149	FNPDOSQFQNSKMA-HNNXBMFYSA-N	399.863	2.814	30	40	GFEB	
N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccccc2Cl)CC1	70922391	CHGKURVAYPKCAY-UHFFFAOYSA-N	390.896	2.802	30	40	GFEB	
CCCCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O	102932846	UPGNILKKIPBGTD-UHFFFAOYSA-N	384.498	2.712	30	40	GFEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12	2394779	YQVNVALPNPMBFI-WYMPLXKRSA-N	386.415	2.670	30	40	GFEB	
C=CCNc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCOCC2)n1	4560024	NXSPKDSHCFKQHG-UHFFFAOYSA-N	376.848	2.712	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)C(=O)NC1=S	4723833	KPIBNTDDHZLWKV-XYOKQWHBSA-N	394.880	2.950	30	40	GFEB	
CCOC(=O)[C@@H]1O[C@H]1[C@@H]1c2cccc3cccc(c23)[C@@H]1[C@H]1O[C@H]1C(=O)OCC	4921378	LPICNXMAHIATHV-UEDNIHKISA-N	382.412	2.682	30	40	GFEB	
Cc1cc(C)n(-c2nncn2/N=C/c2ccc(N(C)C)c(Br)c2)n1	5739907	OJUONGAYIBOOKW-DJKKODMXSA-N	388.273	2.791	30	40	GFEB	
O=C(O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	9110942	NXTRXUFFJMAMTF-IBOXJLQUSA-N	389.766	2.985	30	40	GFEB	
C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NCC(F)(F)F	12696160	LWMFBGTXNBUVSR-LBPRGKRZSA-N	386.374	2.754	30	40	GFEB	
CCOC(=O)c1oc2ccc(Br)cc2c1Cn1cnc(C#N)n1	21914273	HZZWHUMHIGGKCY-UHFFFAOYSA-N	375.182	2.883	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634098	RZTMECIPIZWSKE-PTTFWAKNSA-N	386.926	2.988	30	40	GFEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(CC)cccc1CC	101317172	BHKRESYMCWOHLR-RHDHSSKXSA-N	380.535	2.823	30	40	GFEB	
Cc1sc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(C)C3=O)c2C)c(C#N)c1C	408995022	KTOJUGDZKCWFDB-AUWJEWJLSA-N	382.445	2.736	30	40	GFEB	
C=CCn1c(S[C@@H](C)C(=O)NC(=O)NCC)nc2ccc(Cl)cc2c1=O	3369982	GSXLUIBSYUNWIH-JTQLQIEISA-N	394.884	2.562	30	40	GFEB	
COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)o1	3560127	LTSDOBZYWQZYQB-QRBZPYHOSA-N	380.352	2.961	30	40	GFEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc3ccccc13)C1=C(CCCC1=O)N2	5396372	ZXYUSWXTVSSVLT-GOSISDBHSA-N	387.439	2.802	30	40	GFEB	
CCCCNC(=S)N/N=C/c1ccc(OC(=O)c2cccnc2)c(OC)c1	6051111	RJGSLXNQDPVUPM-WSDLNYQXSA-N	386.477	2.908	30	40	GFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1	9979657	VGKNKGWAGVHPDC-QGZVFWFLSA-N	391.471	2.881	30	40	GFEB	
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OC)c3)C(=O)N2C)cc1	14001702	FKUJGORDBBRSML-XOMICKMZSA-N	385.445	2.904	30	40	GFEB	
C=CCN1C(=O)/C(=C\c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)SC1=S	15227208	YCBOFJVGHUIQLI-RACMRDOMSA-N	390.490	2.547	30	40	GFEB	
Cc1nnc(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c(C#N)c1C	26724189	ULMYTDYOHPOYFX-UHFFFAOYSA-N	399.520	2.599	30	40	GFEB	
COc1ccc(-n2cnc(Cl)c2/C=N/NS(=O)(=O)c2ccccc2)cc1	40150501	UOGSYCJRIZAHKC-RGVLZGJSSA-N	390.852	2.847	30	40	GFEB	
N#Cc1ccc(Cl)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408535585	OEMCVZJWXWXKEV-LBPRGKRZSA-N	384.754	2.952	30	40	GFEB	
CCOC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(F)cc2)c2ccccc21	935401	IROMOPSFBNKJLH-ZCXUNETKSA-N	380.375	2.879	30	40	GFEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)c1ccnn1C)Cc1ccccc1O2	12365589	QGDSVNAYYXFNMJ-JOCHJYFZSA-N	380.492	2.866	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)NNc1ncc(C(F)(F)F)cc1Cl	12818419	MBMLWUVMJSVVCI-UHFFFAOYSA-N	376.747	2.931	30	40	GFEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)O)ccc2C1=O	12890073	UVINHYZXXRBXIF-WSVATBPTSA-N	386.356	2.792	30	40	GFEB	biogenic
COc1cc(C2=NO[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)cc(OC)c1OC	5030799	PVYQEDYMBOWKSE-GOSISDBHSA-N	381.388	2.716	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1	6238976	NDZXEEFHMJWGNX-LJQANCHMSA-N	397.427	2.929	30	40	GFEB	
Cc1sc(C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N1CCCC1	6679713	WZZSQJYWPBKCCR-UHFFFAOYSA-N	375.475	2.965	30	40	GFEB	
C=CCNc1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(C)cc1	6751874	WFUVZCAELRKHNV-UHFFFAOYSA-N	386.520	2.676	30	40	GFEB	
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2	13145416	SDCDYZQVTBTSGW-LICLKQGHSA-N	397.250	2.880	30	40	GFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	16741112	XXAYDFBLMGPRAH-BHQQRDBZSA-N	390.889	2.881	30	40	GFEB	
COc1ccccc1[C@@H](NC(=O)CNc1ccc(C#N)cc1)c1nccn1C	58178013	NVGMHPHVDWEVMM-HXUWFJFHSA-N	375.432	2.618	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314724	SESFRRFGOZKGCX-DXNFXHBHSA-N	384.498	2.782	30	40	GFEB	
O=C(O)c1cccc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)c1	409352567	DIHGYHRJNSBXAI-UHFFFAOYSA-N	375.340	2.943	30	40	GFEB	
COc1ccccc1/C=C1\S/C(=N/N=c2\[nH]c(C)c(C(C)=O)s2)NC1=O	6483812	COKVYQHBAPVMTI-JYRVWZFOSA-N	388.474	2.672	30	40	GFEB	
CC(=O)NCc1ccc(C2=NN/C(=N\c3ccccc3[N+](=O)[O-])SC2)cc1	9157407	LGBHWOIYETVQIA-UHFFFAOYSA-N	383.433	2.959	30	40	GFEB	
Cc1cc(C)cc(OCCN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1	14015088	NISQKGOHPIPNTF-UHFFFAOYSA-N	381.476	2.950	30	40	GFEB	
COc1ccc(OC)c(N=C[C@@H]2C(=O)NC(=O)N(c3ccccc3C)C2=O)c1	408528073	ARMPWQJIWHCGLK-CQSZACIVSA-N	381.388	2.614	30	40	GFEB	
COc1cc(-c2c(C#N)c(N)nc3sc(C#N)c(N)c23)cc(OC)c1OC	19827510	CDIYHUAYAZHYPO-UHFFFAOYSA-N	381.417	2.897	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	32635407	SLHIDPOPKXAMHE-IUTYPILCSA-N	384.498	2.926	30	40	GFEB	
C=CCn1c(SCC(=O)CC(=O)OCC)nc2sc(CC)cc2c1=O	5017278	BYIPLBXJLTUQOI-UHFFFAOYSA-N	380.491	2.821	30	40	GFEB	
CN(C)c1ccc(/C=N/N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	3266646	PXABCYSCIPQORY-SSDVNMTOSA-N	377.473	2.908	30	40	GFEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310540	IXWOFAFAXCPUTC-WMEZAZGNSA-N	396.534	2.877	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2F)cc1	11914606	LBQJZLQLJKZMQI-IBGZPJMESA-N	397.402	2.961	30	40	GFEB	
N#Cc1c(OCC(=O)N2CCOCC2)nc(-c2ccccc2)c2c1CCCC2	12324652	UGNSJNJQNKNPHB-UHFFFAOYSA-N	377.444	2.737	30	40	GFEB	
CN(C)[C@H](CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1	12992910	AIKRKFPWBHEMNG-HXUWFJFHSA-N	377.492	2.589	30	40	GFEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O)Nc1ccc(Cl)cc1	6059029	QRXWXJOXBPRDFS-VVSAQIQQSA-N	376.825	2.883	30	40	GFEB	
COc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1cccc(C)c1	4422751	WYOINAGOVQGAGJ-SRZZPIQSSA-N	379.420	2.815	30	40	GFEB	
N#Cc1c(N)nc(N)c2c1OC1=C(C(=O)CCC1)[C@H]2c1cccc([N+](=O)[O-])c1	66088225	KWKXSSMFYGAWNZ-CQSZACIVSA-N	377.360	2.557	30	40	GFEB	
NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1	40284151	ONHRNHCMDCFMFV-HNNXBMFYSA-N	387.237	2.767	30	40	GFEB	
COc1ccccc1OCC#CCNC(=O)C1(c2ccccc2)CCOCC1	90730114	HDRJASWHAIUBTN-UHFFFAOYSA-N	379.456	2.942	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102799529	BESZYDUBNGAFMM-GHNGSUTGSA-N	396.399	2.971	30	40	GFEB	
N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1Cl	5031728	ZGGLRHXAEYHDQD-LBPRGKRZSA-N	380.791	2.935	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1	5045086	KKDALJXJXBPKHC-IBGZPJMESA-N	397.427	2.934	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1	19582268	ZEEFAMXDVKDNQO-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	32503181	VPVTYRWPIJOFGC-WMEZAZGNSA-N	380.535	2.782	30	40	GFEB	
Cn1/c(=N\N=C2\CCS(=O)(=O)c3ccc(F)cc32)sc2ccccc21	33645391	JDDXZAUSUIQAFE-XCLUFWTJSA-N	375.450	2.861	30	40	GFEB	
Cc1ccnc2nc(C(=O)N3/C(=N/Cc4ccccc4)SCC3(C)C)nn12	103026493	VVWAVSPYVWDGOF-UZYVYHOESA-N	380.477	2.957	30	40	GFEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N[C@@H]2[C@@H](C)[C@H](OC)C2(C)C)cc1	108376200	DWUWTAUQRXPGTL-XYPHTWIQSA-N	395.525	2.674	30	40	GFEB	
N#C[C@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218212352	BHNHTDKSYHTJQC-IKGGRYGDSA-N	392.274	2.891	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	226669174	LITUUQLAJMCTDO-KTZINTJBSA-N	380.444	2.871	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2N=C3CCCCC[C@@H]3[C@@]2(O)C(F)(F)F)cc1	408564256	XKWUEEPMGQMZIL-WMLDXEAASA-N	381.354	2.966	30	40	GFEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)C(=O)N1CC	408928416	AYQFNHOSUABEFH-YYWHJSAJSA-N	378.450	2.861	30	40	GFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)/C1=C(\O)c1ccccc1	102925703	CMMVRYFMALJWMR-SELCWUDQSA-N	398.484	2.502	30	40	GFEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4nc[nH]c4C3)c(=O)oc2c1	13551681	IFUKRSQCCVFBKL-UHFFFAOYSA-N	393.443	2.907	30	40	GFEB	biogenic
CCCCOc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)ccc1OC	6785277	YSBMZOKBZZCIRR-DEDYPNTBSA-N	377.466	2.968	30	40	GFEB	
COc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)N2CCOCC2)cc1	7700892	ZBLITCQJMFTKHV-DHZHZOJOSA-N	381.428	2.829	30	40	GFEB	
COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccccc2)cc1	18084330	KOEPGAAWKSBMJZ-WXVFVKJXSA-N	383.473	2.745	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1	18111190	SMOJKMICFOBDDY-UHFFFAOYSA-N	375.881	2.996	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(OC)c(OC)c1	40310086	KBVKCFUMWPZXKS-GOSISDBHSA-N	383.404	2.709	30	40	GFEB	biogenic
N#Cc1cnc(C(=O)N[C@@H]2CC(=O)N(c3ccc(Cl)c(F)c3)C2)c(Cl)c1	501543712	ZRNJFLYQDYVSQH-SNVBAGLBSA-N	393.205	2.934	30	40	GFEB	
C#CCN1CCC[C@H]1C(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1	72270391	QMYYZULGYOIJDS-WMZOPIPTSA-N	382.439	2.679	30	40	GFEB	
O=S1(=O)CC[C@H](NC(=S)N/N=C/c2ccc(-c3ccccc3Cl)o2)C1	5170621	ATJQOMPDQOEDFP-KECVIQKOSA-N	397.909	2.585	30	40	GFEB	
Cc1cccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)c1	5796261	LDXQHZKMLDCODK-MRXNPFEDSA-N	385.423	2.557	30	40	GFEB	
CCc1cccc(C)c1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	16741123	INNZXLPHOUWGPS-NOJWBWKLSA-N	380.535	2.815	30	40	GFEB	
C(=N/c1nc2ccccc2n1CCN1CCOCC1)\c1ccc2c(c1)OCO2	727553	UDAMUIZAILHXHX-HYARGMPZSA-N	378.432	2.848	30	40	GFEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1	2285014	DJLMDONYFCRZDH-MRXNPFEDSA-N	379.464	2.522	30	40	GFEB	
NS(=O)(=O)c1ccc(N/N=C/c2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1	5504654	OIBKFPNFFMYYBH-UFWORHAWSA-N	388.327	2.707	30	40	GFEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1	6812691	WRVIXYDEMFRWEU-LFVOPCPISA-N	396.443	2.828	30	40	GFEB	
CSc1ccc([C@@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	19961589	QGXZLZXFZGCOAU-CABCVRRESA-N	395.488	2.706	30	40	GFEB	
Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCOCC4)nc(N)c32)cc1	20673778	LBRDBBDSOPPWBX-QGZVFWFLSA-N	391.475	2.768	30	40	GFEB	
COCCCNc1c(C#N)c2c(c3nncn13)CN(Cc1ccccc1)CC2	20714027	LJMNALVUKBWOLT-UHFFFAOYSA-N	376.464	2.608	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1cccc([N+](=O)[O-])c1	102930840	AZDBGQQQFMAKNQ-IBOXJLQUSA-N	386.360	2.564	30	40	GFEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1	242701893	WPVLFFJGTOQBBB-NLWGTHIKSA-N	385.441	2.708	30	40	GFEB	
CC(C)C(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1	3181732	ZCFRAOSISVFSSE-LHLOQNFPSA-N	397.438	2.652	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)c1	19216342	XXKWIHYGLUIOTM-GOSISDBHSA-N	384.432	2.737	30	40	GFEB	
C#CCOc1ccc(F)cc1NC(=O)CNC(=O)c1c(F)cccc1Cl	78946915	BPIKEBVJWDJXKO-UHFFFAOYSA-N	378.762	2.999	30	40	GFEB	
C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	12814746	CLLLSQKRVOIDDM-HOTGVXAUSA-N	380.510	2.523	30	40	GFEB	
CC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn24)CN(C)CC3)cc1	13689227	ORKUTTAQDUQJFB-UHFFFAOYSA-N	376.464	2.988	30	40	GFEB	
N/C(=N\OCC(=O)Nc1cccc(I)c1)c1ccccc1	5295768	QPMZJCDQILAHNG-UHFFFAOYSA-N	395.200	2.567	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c1	6621470	YQECISVDUXKZHZ-WOOAAIBNSA-N	398.434	2.818	30	40	GFEB	
N#Cc1cnc(SCC(=O)N[C@H](c2ccccc2)c2cccs2)nc1N	7695685	BXLILDPPJNKJFH-MRXNPFEDSA-N	381.486	2.990	30	40	GFEB	
O=C1CCCC2=C1[C@@H](c1cccnc1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607085	INZSQFYYDHSGEH-MRXNPFEDSA-N	377.448	2.720	30	40	GFEB	
CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(Cc2ccccc2)no1	20464241	LCXZDQCURUGVBB-OALUTQOASA-N	387.443	2.707	30	40	GFEB	biogenic,in-vitro
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C(=O)O)cc1	242554689	MTSVWAYKMODKHD-SOLBZPMBSA-N	391.832	2.883	30	40	GFEB	
COc1ccccc1OCC#CCNS(=O)(=O)c1ccc(F)c(Cl)c1	90610436	WHFVEJHPABUBKH-UHFFFAOYSA-N	383.828	2.848	30	40	GFEB	
C[C@@H]1c2nc(CC(=O)NC3CCCC3)cn2CCN1C(=O)c1cccc(C#N)c1	585097763	OBWSMROJGSCPQK-OAHLLOKOSA-N	391.475	2.573	30	40	GFEB	
Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2)NCCc2c[nH]cn2)n1	14156505	LJURIKOUJUGJTQ-UHFFFAOYSA-N	394.508	2.814	30	40	GFEB	
CCN1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cccnc2)C3=O)CC1	22883079	AOAIJQMCYAJVQM-UNOMPAQXSA-N	379.460	2.849	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cc(OC)ccc1OC	44921292	WEYLFGPPNDHFOK-GOSISDBHSA-N	383.404	2.709	30	40	GFEB	
CCn1cc([C@H]2C/C(=C3/C(=O)C=C(C)OC3=O)NN2c2ccccc2)c(C)n1	102450188	RHLDTFGODUPAAX-GMQRBVGNSA-N	378.432	2.951	30	40	GFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1	102748771	SMRSVLWYWCMELG-SELCWUDQSA-N	392.415	2.647	30	40	GFEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1ccccc1F	4965248	MXEJAGMSSBLTLN-HNNXBMFYSA-N	376.457	2.961	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C#N)c2nc3ccccc3[nH]2)cc1	5072211	NBEDBRJNTLNIQQ-HKOYGPOVSA-N	396.476	2.933	30	40	GFEB	
C=CCNc1nnc(SCC(=O)NCC(=O)Nc2cccc(C)c2C)s1	5785450	AJHYTFBDXLCGBK-UHFFFAOYSA-N	391.522	2.600	30	40	GFEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1	6812669	MUESMSRRHIYGAQ-HVESIFNPSA-N	399.403	2.561	30	40	GFEB	
CS(=O)(=O)Nc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1	24508364	CHQYDFCVTXWVDY-UHFFFAOYSA-N	396.390	2.858	30	40	GFEB	
Cc1ccc(C[C@H](C#N)Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)cc1	39996315	HXPLNOQIANESRM-HUUCEWRRSA-N	377.491	2.582	30	40	GFEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1	102748767	SMRSVLWYWCMELG-GHNGSUTGSA-N	392.415	2.647	30	40	GFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	102930688	CGAVYHDCPFDMIH-LFVOPCPISA-N	379.460	2.763	30	40	GFEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	104362153	KRXKBIOEEDNOMC-LGIZNMOGSA-N	390.395	2.874	30	40	GFEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(Cl)ccc3C#N)C2=O)c1	408537269	UVWCCAIXXIOPFO-OAHLLOKOSA-N	396.790	2.822	30	40	GFEB	
COc1ccc(-c2ccc(/C=C3\S/C(=N/C(C)=O)NC3=O)o2)c([N+](=O)[O-])c1	6262273	VQRQDIXEGINTPK-NVNXTCNLSA-N	387.373	2.970	30	40	GFEB	
C[C@H](O/N=C(\N)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2)CC1	21702321	JSZGTASASBASRT-HNNXBMFYSA-N	386.883	2.714	30	40	GFEB	
Cc1ccc(-c2ccc3nn(CC(=O)Nc4ccc(C#N)cc4)c(=O)n3n2)cc1C	49399277	NMXLMYJKEJDBEV-UHFFFAOYSA-N	398.426	2.685	30	40	GFEB	
C[C@@H](OC[C@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	69284060	FCSVRZGTVFGZSB-GHMZBOCLSA-N	392.271	2.678	30	40	GFEB	
C=CCN(CC=C)C(=O)[C@H](C)n1nc(-c2ccc(OC)cc2)c(OC)cc1=O	96101070	WALUJTXESASMGT-HNNXBMFYSA-N	383.448	2.689	30	40	GFEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	205710788	CHVMVAZMNAAOAA-MHWRWJLKSA-N	389.429	2.695	30	40	GFEB	
COc1ccccc1C/N=C\[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408537730	WUPRUTZTJLDXRB-ZGFXFUDXSA-N	385.807	2.819	30	40	GFEB	
CCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OC)c1	409373804	WIGZYRSNTLZXJN-DJKKODMXSA-N	375.410	2.609	30	40	GFEB	
O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)SC(N/N=C/c2ccco2)=N1	3235051	VWSGVVBYBRFWRZ-AGZSBTIMSA-N	376.825	2.883	30	40	GFEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	5270194	MPKJKGXWOPNOSQ-SKOAFDGASA-N	398.525	2.511	30	40	GFEB	
Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccoc4C)CC3=O)n2)cc1	6550561	DUBCVNQUKKWSBL-UHFFFAOYSA-N	394.456	2.877	30	40	GFEB	
COc1ccc(/C=N/OCC(=O)OCC(=O)N2CCCc3ccccc32)cc1	7806588	PINKABMKPKMJOE-LPYMAVHISA-N	382.416	2.568	30	40	GFEB	
Cc1c(Cl)cccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	16741189	FTQDIJABYFONSF-OFXSGMSSSA-N	386.926	2.906	30	40	GFEB	
N#C[C@@H](C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1)c1nc2ccccc2s1	89874978	XGHSVUHWLHCLMN-ZFWWWQNUSA-N	376.441	2.916	30	40	GFEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\n1c(C)nc2[nH]c3c(c2c1=O)CCCC3	96305857	YFESIZSQBFNJPK-BWAHOGKJSA-N	388.431	2.539	30	40	GFEB	
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	49777453	WDZLGCSJJWEQJO-UHFFFAOYSA-N	399.128	2.971	30	40	GFEB	in-vivo
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	5307395	SYSXBCANWANNKZ-IEAPLQLESA-N	395.550	2.544	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1cccc(F)c1	14136553	JWCLVTOTNBVRTM-OAQYLSRUSA-N	379.391	2.929	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(Br)o2)C1=O	409127896	RXAIPEJDTMUQEL-VMPITWQZSA-N	376.004	2.883	30	40	GFEB	
O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1	3873578	UPCAIRKRFXQRRM-HXUWFJFHSA-N	396.468	2.749	30	40	GFEB	
C#CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C1=O	5826388	FQWCLGYNHALWTI-BJMVGYQFSA-N	383.179	2.732	30	40	GFEB	
N#Cc1cnc(N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)c(Cl)c1	1889108481	SKRCVRDKYQBLQY-UHFFFAOYSA-N	381.745	2.874	30	40	GFEB	
N#Cc1cc2c(nc1N1CC(Cn3nc(-c4cccnc4)ccc3=O)C1)CCCC2	585606106	PHPNZLOUFIXRKT-UHFFFAOYSA-N	398.470	2.587	30	40	GFEB	
CC[C@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CCCC2)C(=O)OC	20591182	NSTVAPHFIJXKIM-INIZCTEOSA-N	375.494	2.712	30	40	GFEB	
CCOC(=O)c1sc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(C#N)c1C	3282523	SBIHFSSGRKKTHU-UHFFFAOYSA-N	396.428	2.604	30	40	GFEB	
COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCCC1	2307833	HUHIOCRQSOANRY-INIZCTEOSA-N	381.480	2.770	30	40	GFEB	
COc1ccc([C@@H](CNC(=O)CCc2c(C)nn(CCC#N)c2C)N(C)C)cc1	29256327	ZYIQPSHXMMXKLH-OAQYLSRUSA-N	397.523	2.774	30	40	GFEB	
Cc1ccccc1[C@H]1C2=C(Nc3c1c(=O)n(C)c(=O)n3C)c1ccccc1C2=O	3646287	BHLSQXLXHYFCIJ-INIZCTEOSA-N	385.423	2.557	30	40	GFEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	13685041	AVYYOGSNMVZQQO-IBGZPJMESA-N	396.491	2.567	30	40	GFEB	
CCCCn1c(COc2ccccc2C#N)nc2cc(S(N)(=O)=O)ccc21	6023438	CSNOESFFCXJMQL-UHFFFAOYSA-N	384.461	2.934	30	40	GFEB	
C=CCSc1nnc(NC(=O)CCn2nc(-c3cccs3)oc2=O)s1	13985295	ZNGHNMXJMOAHKT-UHFFFAOYSA-N	395.491	2.723	30	40	GFEB	
CC(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Br)cc1	19831217	ZKHHTZOWEPAJDF-HNNXBMFYSA-N	381.270	2.685	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)c1	19216344	XXKWIHYGLUIOTM-SFHVURJKSA-N	384.432	2.737	30	40	GFEB	
CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222879182	DZZGIBXGVANANL-UHFFFAOYSA-N	383.473	2.721	30	40	GFEB	
N#Cc1ccc(CN2CCN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2)cc1	23763663	WXTNVRILWCCCAU-UHFFFAOYSA-N	393.512	2.993	30	40	GFEB	
N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)O)cc2Br)c1	97150723	NLIDJQQBOSZQJH-UHFFFAOYSA-N	381.207	2.820	30	40	GFEB	
COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	7071610	HBLNJJZEWBKNMB-UHFFFAOYSA-N	399.472	2.606	30	40	GFEB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC1=C[C@@H](C#N)C(=O)N[C@@]12O	118936581	PNCUWLXPFXZHKG-XHEHMFHXSA-N	382.504	2.805	30	40	GFEB	
N#Cc1ccccc1OCC(=O)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F	408562824	DPOKKIDMGYAGKX-SFHVURJKSA-N	389.333	2.825	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1	19582765	RVXKCIAFFZLEFI-KRWDZBQOSA-N	386.473	2.897	30	40	GFEB	
O=C1N/C(=N\N=C/c2ccc([N+](=O)[O-])cc2)S[C@H]1Cc1cccc([N+](=O)[O-])c1	6142062	LELTVBDGYLCUNU-PACYTGELSA-N	399.388	2.667	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1C	102925350	IHMGBYHNXDCTFZ-NHFXJNLRSA-N	394.471	2.987	30	40	GFEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1ccccc1O	4962411	LLDUYHOPVHIFRM-LDADJPATSA-N	390.421	2.531	30	40	GFEB	
CCOc1cc(/C=C2\SC(=N)NC2=O)c(Br)cc1OCC#N	6402477	GTYKIDALHWXVQW-SDQBBNPISA-N	382.239	2.889	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2ccccc2I)N(C)C1=S	6497590	HOJAKNFMSDYULO-XFXZXTDPSA-N	384.242	2.877	30	40	GFEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCCC3)[nH]c(=O)c2[C@H]1c1cccc2ccccc12	19961509	WNEHHMOJUQDMSC-IRXDYDNUSA-N	385.427	2.747	30	40	GFEB	
COc1ccccc1[C@@H](CNS(=O)(=O)c1cccc(C#N)c1)N1CCCC1	47032323	SFMPJEWMJCJBNA-LJQANCHMSA-N	385.489	2.682	30	40	GFEB	
CC(C)(C)OC(=O)NOCC[C@H](OS(C)(=O)=O)c1cc(F)cc(F)c1	2362801573	YNXIMFFHEQBYEM-ZDUSSCGKSA-N	381.397	2.829	30	40	GFEB	
CCOC(=O)c1c(NC(=O)CSc2ncc(C#N)c(N)n2)sc(C)c1C	4126884	RSANPIPPCBHNQL-UHFFFAOYSA-N	391.478	2.516	30	40	GFEB	
CCCOC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)c1	5009282	QRKLLPRBDPQMRR-UHFFFAOYSA-N	376.416	2.846	30	40	GFEB	
N#Cc1ccc(OCCSc2ccc(S(=O)(=O)N3CCCC3)cn2)cc1	12638624	HELATOREXVGRBT-UHFFFAOYSA-N	389.502	2.909	30	40	GFEB	
CN1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)C1	20548331	MDAOEDSDIPSUDZ-ZVBGSRNCSA-N	378.461	2.878	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)Cc3ccc(-n4cccn4)cc3)CC2)cc1	40108590	CKGCETWLZVGCQH-UHFFFAOYSA-N	385.471	2.631	30	40	GFEB	
CC(C)c1nnc2c(=O)n(CC(=O)Nc3cccc(C#N)c3)c3ccccc3n12	57522526	DMKASXOUZZUWHE-UHFFFAOYSA-N	386.415	2.678	30	40	GFEB	
O=S(=O)(Cc1ccc(Cl)nc1)/N=C(O)/C=C/c1ccc2c(c1)OCO2	58151230	WAVXBPPUINSIKU-ZZXKWVIFSA-N	380.809	2.963	30	40	GFEB	
COc1ccc(S(=O)(=O)/N=C(\O)[C@H]2CC(c3cccc(F)c3)=NO2)cc1C	66886944	ZJOCBTFHEMQQAK-QGZVFWFLSA-N	392.408	2.981	30	40	GFEB	
C=CCN1CCN(c2nccn3nc(-c4ccc(OC)c(OC)c4)cc23)CC1	67285391	ZMVCVQDXDLBCQY-UHFFFAOYSA-N	379.464	2.722	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	101313669	OQRMBXMPDVWHLG-SVQNHAPJSA-N	396.534	2.733	30	40	GFEB	
C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2	224827061	YPVDTTFHCRWTKB-UHFFFAOYSA-N	391.445	2.856	30	40	GFEB	
C=C(C)CN(Cc1ccccc1)C(=O)C(=O)Nc1ccc2c(c1)C(=O)NCC2	684307592	QQYAHLPJWKQNTM-UHFFFAOYSA-N	377.444	2.516	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(Br)o1	5560601	PZOHDZCPTMGEFJ-UHFFFAOYSA-N	394.137	2.617	30	40	GFEB	
CS(=O)(=O)Nc1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	12763285	BIBIBQBHHIIHER-UHFFFAOYSA-N	396.390	2.858	30	40	GFEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2c(c1)CCC2	36385502	VELIZKAZJIJRBI-UHFFFAOYSA-N	383.473	2.898	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1	101309612	LBYAGFCDGPENPK-VSMQHGKTSA-N	390.530	2.586	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c1	408622162	USQQEJIOBNMPTK-UHFFFAOYSA-N	378.425	2.795	30	40	GFEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OC	409342035	DLIQPCSHZIYYDR-RZNTYIFUSA-N	375.269	2.661	30	40	GFEB	
CN1C(=O)C[C@@H](CNCc2ccc(C#N)o2)[C@@H]1c1cnn(-c2ccc(F)cc2)c1	511066776	WVHYEKIBHDOTIL-LHSJRXKWSA-N	393.422	2.785	30	40	GFEB	
N#Cc1nnc2ccccc2c1N1CCN([C@H]2CCN(Cc3ccccc3)C2)CC1	582080054	MCNZCYNXUVOYBJ-FQEVSTJZSA-N	398.514	2.898	30	40	GFEB	
C=CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12	604404028	ILPYETHAYUPRMG-FQEVSTJZSA-N	375.428	2.884	30	40	GFEB	biogenic
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5249752	ZEOBFFXQIMWBPS-FNZKRBGKSA-N	379.290	2.615	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1)C1CCCCC1	5306100	UBPZZMZOYKGYFP-WMEZAZGNSA-N	378.519	2.868	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccnc1	6785330	CMEJRDKUSROFCK-HVESIFNPSA-N	385.489	2.907	30	40	GFEB	
COc1ccccc1N1C(=O)C[C@@H](S/C(=N/c2ccccc2)NC#N)C1=O	13573525	PFPKIJHOWPHRTB-MRXNPFEDSA-N	380.429	2.819	30	40	GFEB	
C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(c2cc(C#N)ccn2)CC1	29445218	VSYUYRPTSZHRSU-DISFUBAWSA-N	393.535	2.549	30	40	GFEB	
CC(=O)Oc1ccc(/C=N\N(C)CN(C)/N=C\c2ccc(OC(C)=O)cc2)cc1	31658549	UWVDIFCDHDCANR-SJZPPUTKSA-N	396.447	2.726	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1	32505227	VZIIBTPYSBWZBR-WMEZAZGNSA-N	396.534	2.877	30	40	GFEB	
C#CCN1CCCC[C@H]1C(=O)N(C)CCCc1cc(-c2ccccc2)n(C)n1	68292893	MRBGZGKIUVLOJN-NRFANRHFSA-N	378.520	2.966	30	40	GFEB	
N#Cc1cc2c(nc1NS(=O)(=O)c1ccc3c(c1)CCC(=O)N3)CCCC2	97164905	RQJKZZJZTCLYHD-UHFFFAOYSA-N	382.445	2.518	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(F)ccc21	101041740	DJGXBBQWYOZAGZ-ZZEZOPTASA-N	388.445	2.620	30	40	GFEB	
COc1cc(/C=N/n2cnc3c([nH]c4ccccc43)c2=O)cc(OC)c1OC	2269810	VGLKTMDECSFLIO-LSHDLFTRSA-N	378.388	2.786	30	40	GFEB	
O/N=C1/C[C@H](Sc2nc3c(c(C(F)(F)F)n2)CCCC3)[C@H]2CO[C@H]1O2	105412559	RBQFZASCJDVAKQ-CUVRYKITSA-N	375.372	2.810	30	40	GFEB	
C=CCNc1nnc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)s1	11526791	MLTLPSHSBXXRNP-UHFFFAOYSA-N	393.513	2.716	30	40	GFEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312996	ZTLGGJLGWRYKPK-SMXHQDLGSA-N	380.535	2.951	30	40	GFEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1	6810322	BKOVIFUZXRJYSC-QGZVFWFLSA-N	389.473	2.982	30	40	GFEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC)C2=O)cc1I	409230049	AZMHWIWUECFSFW-FMIVXFBMSA-N	398.200	2.769	30	40	GFEB	
N#CC1(NC(=O)CN2CCC[C@@H](c3n[nH]c(-c4ccccc4)n3)C2)CCCCC1	95993131	ITWAHXWLCHEHFL-GOSISDBHSA-N	392.507	2.994	30	40	GFEB	
CCN1C(=O)C[C@H](C(=O)Nc2sc(C)c(C)c2C#N)[C@H]1c1cnn(C)c1C	598800992	DYTBLQIGJCXLPE-GUYCJALGSA-N	385.493	2.827	30	40	GFEB	
CCOC(=O)/C(=N/Nc1ccc2c(c1)OCO2)C(=O)c1ccc([N+](=O)[O-])cc1	12625473	JZVOPTAPOYLCPN-CAPFRKAQSA-N	385.332	2.537	30	40	GFEB	
CC1=C(Cl)C(=O)C(Cl)=C/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1	15357184	WGFCSXBGOVOKRD-LFIBNONCSA-N	375.189	2.943	30	40	GFEB	
C=CCN1CCN([C@@H](c2ccccc2OC)c2nnnn2C2CCCC2)CC1	19569061	CGDVPEFGLBQQJL-FQEVSTJZSA-N	382.512	2.690	30	40	GFEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1	2137129	YNHRCWMVBPSZNX-UHFFFAOYSA-N	395.550	2.908	30	40	GFEB	
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1C#N	3541328	NVFDCIHGTDVRLU-UHFFFAOYSA-N	386.839	2.729	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)c(OC)c1	5445641	COTQJCMJIWMUNU-SFHVURJKSA-N	378.384	2.806	30	40	GFEB	
C=CCNc1nc(N2CCN(C)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2	10157683	GOECYKVCDHBTII-KRWDZBQOSA-N	377.492	2.739	30	40	GFEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCCCC1	12421150	IAUCYEVCATVHBN-UHFFFAOYSA-N	386.477	2.988	30	40	GFEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2cccc(Cl)c2)cc1	12749079	ZJXNUUPXMUBGPF-CYBMUJFWSA-N	376.865	2.743	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCCC4=O)cc3)CC2)nc1	12864019	XEKRULMVEGMFRY-UHFFFAOYSA-N	389.459	2.935	30	40	GFEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN4CCCCC4)[C@H]3[C@@H]3O[C@@]132	20113976	MAOIFIKKGHIIPM-WUVAUUPOSA-N	376.541	2.587	30	40	GFEB	biogenic
COc1cc(/C=N\N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC(C)=O	31841308	QQSIELJXVVYHAI-HAHDFKILSA-N	397.475	2.781	30	40	GFEB	
C=CCOc1ccccc1/C=C1\C(=O)N(c2ccc(S(N)(=O)=O)cc2)N=C1C	96193286	KBTCRELLIZZTAU-AQTBWJFISA-N	397.456	2.705	30	40	GFEB	
C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224828712	ZVAUTZAILYHVOE-UHFFFAOYSA-N	391.445	2.856	30	40	GFEB	
N#Cc1cn(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc12	226362718	WOKZLCQSFUCVIX-UHFFFAOYSA-N	376.372	2.946	30	40	GFEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1	408864697	ZEKFBRHMGOINKR-YVLHZVERSA-N	397.456	2.759	30	40	GFEB	
CCN(CC)C(=O)CN1C(=O)/C(=N\OC(=O)c2ccccc2F)c2ccccc21	1106048	VGQYBDVUNWUWDH-NMWGTECJSA-N	397.406	2.602	30	40	GFEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5249751	ZEOBFFXQIMWBPS-VFXRXHLTSA-N	379.290	2.615	30	40	GFEB	
C=CCNC(=O)NC(=O)COC(=O)CSc1cc(Cl)ccc1Cl	5468230	XUEIVZNDBWZLPH-UHFFFAOYSA-N	377.249	2.641	30	40	GFEB	
C=CCN1C(=O)/C(=C/Nc2ccc(CN3CCCCC3)cc2)C(=O)N=C1S	9245128	RVHZJMDEEQGTMT-GHRIWEEISA-N	384.505	2.809	30	40	GFEB	
C=CCSc1nnc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1	12917264	IFDYPBTXKREQDJ-UHFFFAOYSA-N	375.479	2.564	30	40	GFEB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CCN(C3CCCCC3)CC1)C2=O	19367647	OFYIZRQERTTYDL-YKSBVNFPSA-N	399.579	2.751	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	35877242	WIWVEAVQFAAUJS-LOTHZSBOSA-N	387.432	2.764	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(C)ccc21	101041734	CHTQDUSKSMWZMY-VXPUYCOJSA-N	384.482	2.789	30	40	GFEB	
C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225024221	GVHIVZXBWPJBSW-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
Cc1c(C(=O)N(C)C)sc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C#N	2760171	WDGNSEZBJIWBRO-UHFFFAOYSA-N	388.405	2.556	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(F)cc1)C1=C(N2)c2ccccc2C1=O	3646442	IWNKLEMBGNUKSF-OAHLLOKOSA-N	389.386	2.861	30	40	GFEB	
COC(=O)c1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1	4673253	WIXFZKNYTQEESX-SILNSSARSA-N	381.348	2.572	30	40	GFEB	
CCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	5465588	WMCAWVDMKFZOPQ-UHFFFAOYSA-N	387.461	2.556	30	40	GFEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)n1	13734510	JTOONUDICPAPOL-LJQANCHMSA-N	394.475	2.623	30	40	GFEB	
CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	44840706	XYKKZTOHTXJSGT-AWEZNQCLSA-N	376.416	2.645	30	40	GFEB	
Cc1cccc([C@@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)c1	79053131	RAHHBMWARZWASR-UONOGXRCSA-N	376.409	2.682	30	40	GFEB	
N#Cc1nccnc1O[C@@H]1CCN(C(=O)COc2ccc(Cl)cc2Cl)C1	225799307	WZWCDGWHTQXUGD-GFCCVEGCSA-N	393.230	2.714	30	40	GFEB	
CC/N=C1/S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1CC	408930734	BIOUTSCBAHKPFD-MPOVVXLQSA-N	390.465	2.744	30	40	GFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C	409351582	UHSIJJXHYOKWBT-UHFFFAOYSA-N	398.375	2.688	30	40	GFEB	
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cccc(OC)c1OC	4944618	VPIFAZYLWFSRKS-LBPRGKRZSA-N	387.461	2.550	30	40	GFEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCC1	7361348	WIHCONXRJJUSCI-UHFFFAOYSA-N	399.472	2.798	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1	102883893	AUCCQBXUTLAVPA-LFVOPCPISA-N	396.443	2.937	30	40	GFEB	
C=CCNc1nc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cs1	3569014	XDRWCAKUDBGJDF-UHFFFAOYSA-N	377.378	2.873	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(C)c1	36638766	RHTSVQLCDMEBSJ-GLXRICFXSA-N	380.535	2.951	30	40	GFEB	
C=CCNC(=O)CC[C@H]1N=C(O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O	36601607	MBZKNTQCZMVOPA-MRXNPFEDSA-N	388.855	2.571	30	40	GFEB	
N#Cc1cc(Br)cnc1N1CCC[C@@H](C(=O)N2CCSCC2)C1	1889109294	GQFDNLKVQYIVOJ-GFCCVEGCSA-N	395.326	2.508	30	40	GFEB	
CN(CC(=O)O)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	24836312	SRSBVPHRJYSTDB-DHZHZOJOSA-N	393.848	2.941	30	40	GFEB	
N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	2378268	DWYOSQVMTRPGDQ-QGZVFWFLSA-N	388.427	2.817	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(F)cc1	102879788	UAHDBZAZEIJCEZ-WOOAAIBNSA-N	397.450	2.984	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)cc1	12783453	DWRPZPRTWKHQIF-UHFFFAOYSA-N	389.521	2.655	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccccc1	905016	RTPFMMFHIGQNRY-IBGZPJMESA-N	396.443	2.580	30	40	GFEB	
O=C(CO/N=C/c1ccccc1OC(F)F)N1CCN(c2ccccc2)CC1	3319451	KPEIYLKHHGUVAB-OEAKJJBVSA-N	389.402	2.987	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(OC)c(OC)c2)cc1	4312190	YUEAVIYEKBMTHO-GOSISDBHSA-N	383.400	2.921	30	40	GFEB	biogenic
N#C[C@@H]1C2=C(CCCCC2)S[C@H]1NC(=O)CN1C(=O)c2ccccc2C1=O	6496349	MXZYQXXFBUKLCO-CRAIPNDOSA-N	381.457	2.830	30	40	GFEB	
CCCc1nn(-c2nc3ccccc3s2)c(O)c1/C=N/CCN1CCOCC1	6504546	YECVNBIVCSJTHS-KGENOOAVSA-N	399.520	2.891	30	40	GFEB	
CN(CC(=O)N1CCC(c2ccccc2)CC1)S(=O)(=O)c1ccccc1C#N	24842021	XHNOOOAOUNDJCU-UHFFFAOYSA-N	397.500	2.585	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	32504669	XPELYMANAXFNHC-DXNFXHBHSA-N	384.498	2.863	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(F)ccc3C#N)CC2)c(C)c1	95413116	GRPDDUZOUFSTRF-UHFFFAOYSA-N	387.480	2.821	30	40	GFEB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	2619025	KKRFVEIPUJPUJZ-LJQANCHMSA-N	382.807	2.617	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc([N+](=O)[O-])s1	2649321	HOMPKFMZKJSONM-UHFFFAOYSA-N	381.391	2.705	30	40	GFEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	5307389	SYSXBCANWANNKZ-MKRGEVTBSA-N	395.550	2.544	30	40	GFEB	
COC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(C)c(Cl)cc2OC)S1	7985440	XNSAGWJHMUYUQO-HZMBPMFUSA-N	399.900	2.608	30	40	GFEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnnn2Cc2cccs2)n1	8339919	ANGIAXWRTNMNGJ-NSHDSACASA-N	376.492	2.516	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2NC(=N)/C(=N/Nc3cccc(Cl)c3)C2=N)cc1	16949227	CGAXFAHSFCKSIS-WIMWBABDSA-N	390.856	2.580	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1noc(-c2ccsc2)n1	25607166	ZWTRWMLEMNPWDF-UHFFFAOYSA-N	384.417	2.651	30	40	GFEB	
Cc1cccc(C)c1OCCO/N=C(/N)c1cccc(CN2CCOCC2)c1	57986427	CFFNTTIKNFGMJS-UHFFFAOYSA-N	383.492	2.852	30	40	GFEB	
N#Cc1ccc(OC2CCN(C(=O)c3ccc(Br)o3)CC2)nc1	90607632	VDAMGOALURZRKR-UHFFFAOYSA-N	376.210	2.992	30	40	GFEB	
CC(=O)N1CCc2ccccc2[C@H]1CNC=C1C(=O)CC(c2ccco2)CC1=O	100137564	FVYCYJJIBHVBOK-UUSAFJCLSA-N	392.455	2.915	30	40	GFEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccccc1	224680558	AZMAOBFMEKDOHT-UHFFFAOYSA-N	391.445	2.872	30	40	GFEB	
NC(=S)N/N=C/c1cccc(OS(=O)(=O)c2ccc3ccccc3c2)c1	408754292	PYCGZQGSHVWDSK-UDWIEESQSA-N	385.470	2.775	30	40	GFEB	
Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(I)cc1	408784327	BBHMLSVXZDWVHD-CAOOACKPSA-N	398.273	2.866	30	40	GFEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC#N	408784416	SIDODTTWNDJPGK-LFIBNONCSA-N	391.383	2.572	30	40	GFEB	
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3cn(C)cn3)CC2)n1	585294873	KYWRSUXVNSXSBX-UHFFFAOYSA-N	388.479	2.908	30	40	GFEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ccc(Cl)cn3)CC2)CC1	1889103574	YLGYWNJLFVEWFW-UHFFFAOYSA-N	390.959	2.750	30	40	GFEB	
N#Cc1cc(Br)cnc1N1CCC(Oc2ccn3nccc3n2)CC1	2298219178	OXAKCMYFBRWVIC-UHFFFAOYSA-N	399.252	2.806	30	40	GFEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4cc(C)ccc4C)c(=O)n(C)c3nc12	4912416	RWLGGTFSICCYPO-UHFFFAOYSA-N	391.475	2.617	30	40	GFEB	
COc1ccccc1NC(=O)Cc1noc(COc2ccc(C#N)cc2OC)n1	13986448	MKWRELYVUZCDJI-UHFFFAOYSA-N	394.387	2.719	30	40	GFEB	
COc1ccccc1N1C[C@@H](C(=O)OCCOc2ccc(C#N)cc2)CC1=O	32957605	RXLGNTXYPQDKQP-INIZCTEOSA-N	380.400	2.542	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1	102925181	NFGPCDXORQOUFK-WOOAAIBNSA-N	396.443	2.857	30	40	GFEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2369527	QIRNGGUFFRZXIW-LFWZTCNZSA-N	387.447	2.972	30	40	GFEB	
Cc1nnc(SCc2cc(=O)[nH]c(/N=C(\N)Nc3ccccc3C)n2)s1	2436340	MTQBQWGDCJNHSO-UHFFFAOYSA-N	387.494	2.589	30	40	GFEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(N)=O)cc3)S2)cc1	4544520	ZMNVLFABTFHJTP-GZTJUZNOSA-N	397.456	2.841	30	40	GFEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1	8125841	IIURXWLNQDNCCM-UHFFFAOYSA-N	389.502	2.854	30	40	GFEB	
N#Cc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCCC(=O)O)cc2)cc1	12766546	DCJJQXMIHLKEOF-KPKJPENVSA-N	398.440	2.597	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1	20193229	VYBODRXOUCZKEV-IBGZPJMESA-N	391.427	2.968	30	40	GFEB	
C#CCNC(=O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1	27903990	SXYDJUOCRFTFDJ-UHFFFAOYSA-N	387.936	2.936	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1ccco1	102752165	NRDIABWCMVPARF-GHNGSUTGSA-N	379.416	2.744	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102879498	YMKMZOSZGGEFMQ-UYTDBDHRSA-N	386.360	2.646	30	40	GFEB	
Cc1c(B2OC(C)(C)C(C)(C)O2)cnc(NC(=O)OC(C)(C)C)c1[N+](=O)[O-]	199487005	AJVYLWNNAJGBKW-UHFFFAOYSA-N	379.222	2.944	30	40	GFEB	
COCc1cc(C)nc(SCC(=O)Nc2ccc(C(=O)OC)cc2)c1C#N	409182531	MHSZUOTXCONBRP-UHFFFAOYSA-N	385.445	2.926	30	40	GFEB	
Cc1nc(SCC(=O)N2CCN(c3ccccn3)CC2)c(C#N)c(C)c1C	8024678	AJZYUUSUKGEABA-UHFFFAOYSA-N	381.505	2.714	30	40	GFEB	
Cc1nnn(/C(=C/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)n1	10434530	IBFXHVVJRULPHX-FRCVOOFRSA-N	394.351	2.785	30	40	GFEB	
COc1ccc(CCN2C[C@H](C(=O)Nc3cccc(C#N)c3)CC2=O)cc1OC	60387142	JOVNDPHOJZGCSO-QGZVFWFLSA-N	393.443	2.605	30	40	GFEB	
COc1ccc(CC(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1OC	96102864	VYJYQTRICWDOET-UHFFFAOYSA-N	381.432	2.583	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F	102877602	XUAVTAHVXGYGPR-GHNGSUTGSA-N	385.391	2.902	30	40	GFEB	
CS(=O)(=O)c1nc(Nc2cc(Cl)cc(C#N)c2)ncc1Br	144247994	MHDSKUNQAYBECL-UHFFFAOYSA-N	387.646	2.911	30	40	GFEB	
CCOC(=O)c1c(C)oc2c1/C(=C/NN1CCN(C)CC1)C(=O)c1ccccc1-2	956789	NILJWOFUNCAIEK-LGMDPLHJSA-N	395.459	2.721	30	40	GFEB	
C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(OC)cc1	2127103	WWCPYMZZAIOMQQ-GZTJUZNOSA-N	381.384	2.924	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ncccn2)nc2sc(CC)cc2c1=O	3346162	ZDWFATVPOCINLJ-UHFFFAOYSA-N	387.490	2.727	30	40	GFEB	
CC(C)C[C@@H]1NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1=O	3459178	WIOJBELUUQETMH-RISCZKNCSA-N	388.493	2.650	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(OC)c(OC)c2)cc1	4312191	YUEAVIYEKBMTHO-SFHVURJKSA-N	383.400	2.921	30	40	GFEB	biogenic
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C	5882005	YWAFSTAPSPQVPP-XODKDNOYSA-N	376.449	2.652	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccncc1	6812707	DYEFGEWSZWVNCV-WOOAAIBNSA-N	391.427	2.811	30	40	GFEB	
N#Cc1ccsc1NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1	7454443	IQNYVTWIEGFZEU-UHFFFAOYSA-N	378.339	2.931	30	40	GFEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3nccs3)N(C)C2=O)cc1	13151553	ZHUOVOWECUVUNG-GQDWROFLSA-N	376.463	2.742	30	40	GFEB	
O=C(C[C@H]1S/C(=N/C[C@H]2CCCO2)NC1=O)Nc1ccc(F)c(Cl)c1	21132554	GHZMUWKHMIJKGG-ZWNOBZJWSA-N	385.848	2.574	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(ncn2Cc2ccco2)n(Cc2ccccc2)c1=O	25055016	OETQWGUDBYJVBA-UHFFFAOYSA-N	376.416	2.625	30	40	GFEB	
C=C(C)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(C)C	40161661	GXLANQFOUIRUON-AWEZNQCLSA-N	390.299	2.871	30	40	GFEB	
CCOc1ccccc1NC(=O)CO/N=C(/N)c1ccnc(N2CCCCC2)c1	48341595	KEOWKWMZRSCGLY-UHFFFAOYSA-N	397.479	2.746	30	40	GFEB	
O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)CCCC3	59433795	YHSUUWSLNZZCKJ-FBCYGCLPSA-N	386.389	2.538	30	40	GFEB	
CC(C)(C)n1ncc2c(N)nc(N3CCCN(c4ccccc4C#N)CC3)nc21	596076188	MMJXMLTTYBKHLK-UHFFFAOYSA-N	390.495	2.752	30	40	GFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)/C1=C(\O)c1cccs1	8740724	AMUTZVRJOPGYJD-SELCWUDQSA-N	398.484	2.502	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)s1	11914425	DJYSOLLHPZRAHU-UHFFFAOYSA-N	389.437	2.754	30	40	GFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Oc1ccccc1C#N	39603880	PWFJMOLFEXSNDC-CQSZACIVSA-N	387.461	2.523	30	40	GFEB	
CCOc1cccc2c1OCC(/C(O)=N/S(=O)(=O)c1c(C)noc1C)=C2	48491638	SFBUXBAUOYEEFT-UHFFFAOYSA-N	378.406	2.811	30	40	GFEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cn2nc3c(cc2=O)CCCCC3)n1	95480101	GAWOXVRHRDUFCS-UHFFFAOYSA-N	394.435	2.594	30	40	GFEB	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C/C(=O)c1sc(C)nc1C)C(=O)O2	100820598	RVDGQRBSNYMEHG-MDWZMJQESA-N	392.458	2.651	30	40	GFEB	
COc1ccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c(OC)c1	4178301	XEBBTAFLSXJMHL-UHFFFAOYSA-N	379.210	2.944	30	40	GFEB	
COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)ccc1OCC(N)=O	6507326	DLNZNZFVHHUPSR-QPJQQBGISA-N	385.449	2.627	30	40	GFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C#N)cc1	6651711	PJRBDVIMDUMFOL-XZXQKEKISA-N	391.456	2.696	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cs1	8937475	DUFZJZIBCMEOBF-NSHDSACASA-N	388.449	2.883	30	40	GFEB	
CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1nc(=O)c2ccccc2[nH]1	21841209	XIDXQXNSKQTYRV-UHFFFAOYSA-N	381.823	2.519	30	40	GFEB	
N#Cc1cccc(C(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(F)cc3)CC2)c1	38946572	QGZJKARBLYZNIY-PMACEKPBSA-N	377.419	2.785	30	40	GFEB	
C=CCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	113937239	UJWQXUYATPWBOA-UHFFFAOYSA-N	392.452	2.722	30	40	GFEB	
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccccc2)S(C)(=O)=O)s1	225122225	LMBLTBAQFKADSO-NSHDSACASA-N	398.535	2.609	30	40	GFEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OC(C)C	409409275	UYFBKNOZCOSUTG-MGBSGCIJSA-N	399.403	2.532	30	40	GFEB	
C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1ccc(C(C)=O)cc1	4384939	XPEAMDIVZWTTQB-HNNXBMFYSA-N	386.477	2.724	30	40	GFEB	
N#Cc1c(SCC(=O)Nc2ccc(F)cc2F)sc2c(=O)[nH]c(O)nc12	4987725	NPVPOCHNYNURHL-UHFFFAOYSA-N	394.384	2.571	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4C)c(C)c(C)n23)n(C)c1=O	5251794	GFFSPTGVOASWEJ-UHFFFAOYSA-N	391.475	2.948	30	40	GFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c1	5408735	SWLMZMLTKPAMMH-SFHVURJKSA-N	383.400	2.921	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)Nc2cccc(Cl)c2N2CCOCC2)c1	14097834	LHVZLEPXLOJWSU-UHFFFAOYSA-N	377.853	2.849	30	40	GFEB	
N#CCSc1ccccc1C(=O)NCCN1CCN(c2ccccc2)CC1	23194074	HYSKZYFDMFUZPO-UHFFFAOYSA-N	380.517	2.854	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	32507522	HUOSMMHJPDLFRQ-VLNPHMPMSA-N	398.525	2.511	30	40	GFEB	
CCNC(=S)N/N=C/c1cc(C)n(-c2cc([N+](=O)[O-])ccc2OC)c1C	33664276	CDQPXMGNCOZNGF-VXLYETTFSA-N	375.454	2.829	30	40	GFEB	
N#CCOc1ccc(/C=C/C(=O)Oc2ccc(C[C@H]3COC(=O)N3)cc2)cc1	48326326	GLSNCXKAXPTYAL-HQWZXOHUSA-N	378.384	2.859	30	40	GFEB	
CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1	70462138	AUGGFVMDJILNKN-UHFFFAOYSA-N	380.404	2.828	30	40	GFEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc([N+](=O)[O-])c1	2503490	DBOLDCBOVOIDOV-MRXNPFEDSA-N	387.417	2.974	30	40	GFEB	
COc1cc(N)c(Cl)cc1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1	7656840	UBMDKJVKWGDOIT-LLVKDONJSA-N	379.844	2.819	30	40	GFEB	
Fc1cnc(N/N=C\c2cccc(Br)c2)nc1N1CCOCC1	31862367	SUVRZTWWGDWPKJ-OCKHKDLRSA-N	380.221	2.661	30	40	GFEB	
C[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(F)c1)S(C)(=O)=O	220471023	GPGVQLYOYXEJSJ-ZDUSSCGKSA-N	375.425	2.685	30	40	GFEB	
CC(=O)Nc1cccc(NC(=O)CNC2(c3cccc(C#N)c3)CCOCC2)c1	595773420	MGNSSWAXMCAUPP-UHFFFAOYSA-N	392.459	2.751	30	40	GFEB	
Cc1ccc([C@H]2C(C(=O)c3ccccc3O)=C(O)C(=O)N2CCN(C)C)cc1	20310618	GJGROJOHQPIQSG-IBGZPJMESA-N	380.444	2.841	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102799517	LBKNZDMLFDCTLQ-SELCWUDQSA-N	396.399	2.971	30	40	GFEB	
Cc1ccc(S(=O)(=O)N[C@H](CCn2cnnc2C#N)c2ccccc2)cc1	54746968	ZLHIEOYEUKTRKC-GOSISDBHSA-N	381.461	2.568	30	40	GFEB	
COc1ccccc1NC(=O)CN1CCCN(Cc2ccc(C#N)cc2)CC1	39935301	NWWRCWAVDLHYMT-UHFFFAOYSA-N	378.476	2.713	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)c1	5408692	LCJIYDFAPKTIKH-GHNGSUTGSA-N	384.432	2.662	30	40	GFEB	
CC(C)([C@@H](C#N)C(N)=O)[C@H](C(N)=O)c1nc(-c2ccc(Cl)cc2)cs1	28465560	JCZPTIDCKVLIMB-WCQYABFASA-N	376.869	2.684	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)F)cc1	408564177	VRMHPVNMKFLXDR-SFHVURJKSA-N	389.333	2.825	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634794	VDPUMMUKWQDXRV-YUZSZTEXSA-N	388.461	2.612	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCc2ccccc2OCC)cc1)S(C)(=O)=O	44847247	BYBVQRLOTVPONB-UHFFFAOYSA-N	388.489	2.967	30	40	GFEB	
C=CCOc1cccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)c1OC	95117307	ASOKNUZMLADEHY-RAXLEYEMSA-N	379.459	2.936	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C	245228638	AFZSSDSLKRUFJG-JENBUBEUSA-N	380.535	2.951	30	40	GFEB	
CN1C[C@H](C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)CC1=O	19587377	VMJUIIVDGDEROF-LJQANCHMSA-N	375.472	2.884	30	40	GFEB	
CN(CCC#N)c1ccc(C(C2C(=O)CCCC2=O)C2C(=O)CCCC2=O)cc1	100950178	ODRYKQCMFDLLQN-UHFFFAOYSA-N	394.471	2.997	30	40	GFEB	
N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1	2378266	DWYOSQVMTRPGDQ-KRWDZBQOSA-N	388.427	2.817	30	40	GFEB	
N#Cc1ncn(CC(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)n1	12910746	WYXRWELNFLPBJW-UHFFFAOYSA-N	380.795	2.694	30	40	GFEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9360517	FSAUYWFXHTZEEI-IBGZPJMESA-N	399.443	2.990	30	40	GFEB	
CC(C)(C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409410059	YKOAVHHLXFRNJD-GVAFMPQTSA-N	383.404	2.913	30	40	GFEB	
C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(Cc2ccccc2)S3(=O)=O)cc1	260830760	HHVZWNXPLRWLOG-UWJYYQICSA-N	398.484	2.794	30	40	GFEB	
C#CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	24587613	KQAKNFNEVWDQEC-FQEVSTJZSA-N	375.428	2.755	30	40	GFEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S	1442533	JBGHBMJIDWDFKQ-KRWDZBQOSA-N	380.473	2.594	30	40	GFEB	
N#Cc1oc2ccccc2c1NC(=O)CN1CCN(c2ccccc2O)CC1	40007922	JDTQWGZSEZELOY-UHFFFAOYSA-N	376.416	2.771	30	40	GFEB	
C=CCOc1ccc(C2=NO[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1OC	101306609	RLVJYGUWIIGPPJ-HKUYNNGSSA-N	378.384	2.553	30	40	GFEB	
CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2365864	SHVWCJIIJWULQP-CVEARBPZSA-N	381.480	2.578	30	40	GFEB	
CCOc1cc(/C=N/Nc2cccc([N+](=O)[O-])c2)ccc1OCC(=O)N(C)C	7949986	VVWJRLQHVJFSFO-UDWIEESQSA-N	386.408	2.907	30	40	GFEB	
COc1cc(OC)cc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c1	14157688	VJSHZGDXIIPEIV-HXUWFJFHSA-N	383.423	2.866	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1	18180962	JROKYHVVNFFSPS-GOSISDBHSA-N	383.400	2.921	30	40	GFEB	
COc1ccc(-c2nc(SCC(=O)NCCC(C)C)[nH]c(=O)c2C#N)cc1	30587790	XRVXWHTVANVTEG-UHFFFAOYSA-N	386.477	2.572	30	40	GFEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	32504671	XPELYMANAXFNHC-IUTYPILCSA-N	384.498	2.863	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccco2)CC1	32768338	SZNHNVHBYXARMF-UHFFFAOYSA-N	381.432	2.686	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(NC(C)=O)ccc21	100875799	GUBDVXAQGYIMQR-VZCXRCSSSA-N	394.412	2.944	30	40	GFEB	
Cc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101311979	CJZGZWKROOQFEU-YTLYVFJMSA-N	386.498	2.910	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(OC)c1	224803583	CNDIPUXVFAFEOJ-UHFFFAOYSA-N	377.418	2.814	30	40	GFEB	
C=CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OCc1ccccc1	255189784	SANZEBFJJVUHGN-NCKLTAKHSA-N	398.455	2.974	30	40	GFEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OC	409224052	HGMIPVGVUWFSJM-XYOKQWHBSA-N	381.226	2.935	30	40	GFEB	
C=CCN1C(=O)/C(=C\N[C@@H](CC)Cc2c[nH]c3ccccc23)C(=O)N=C1S	102615686	SVRBEFGOEQGXMW-QXPQOBGOSA-N	382.489	2.803	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@@H]3C)nnc12	2647671	MIBOQOATIOGYRS-AWEZNQCLSA-N	397.504	2.723	30	40	GFEB	
N#Cc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc1	12814635	RELIGAOCXWXANE-UHFFFAOYSA-N	383.473	2.663	30	40	GFEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	12970178	XSIGRFKLPIZKCH-GOSISDBHSA-N	396.399	2.864	30	40	GFEB	
COC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408750477	NQDTZPIHZHYPTA-GXHLCREISA-N	394.771	2.650	30	40	GFEB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2sc3c(c2C#N)CCCCC3)C1	95367768	HREJJALYCBZQPD-CYBMUJFWSA-N	395.550	2.889	30	40	GFEB	
C=CCO[C@H](C)C(=O)Nc1cc(I)cc(C(=O)OC)c1	95444938	ODDGATLIODSSHY-SECBINFHSA-N	389.189	2.607	30	40	GFEB	
C#CCn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21	250885510	AJEDNPPINVZNFN-VOSWBJGJSA-N	383.451	2.970	30	40	GFEB	
Cc1cccc(COCC[C@H]2CO[C@H]3CN(C(=O)c4cccc(C#N)c4)C[C@@H]23)n1	575406434	PLCZKTAZZMNJMQ-BVSLBCMMSA-N	391.471	2.956	30	40	GFEB	
COC1(NS(=O)(=O)c2ccc(Br)cc2)C(C)=CC(=O)C=C1C	1064756	XHPOFHHVNHGCEB-UHFFFAOYSA-N	386.267	2.545	30	40	GFEB	
N#Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)sc2c1CCCC2	100082431	FITJRFXAWYOENP-GNTOHDJUSA-N	395.484	2.634	30	40	GFEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N[C@H](C)c1ccccc1	39591040	SLVWQIVGVIDKRR-HUUCEWRRSA-N	379.416	2.961	30	40	GFEB	
Cc1nnc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1C1CC1	7617860	VAAVJXPGALXGAM-UHFFFAOYSA-N	399.476	2.732	30	40	GFEB	
COc1ccc(CCC(=O)N2CC[C@H]3CN(c4ccc(C#N)cn4)C[C@H]32)cc1	1889148754	XSMNPXZHMLIQBA-AZUAARDMSA-N	376.460	2.632	30	40	GFEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	104128029	XAEMTJCBIBNKGZ-SELCWUDQSA-N	396.399	2.707	30	40	GFEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1	100257152	FKHJQMCFOVTEGS-AWEZNQCLSA-N	384.432	2.581	30	40	GFEB	
N#CCOc1ccccc1C1=NO[C@](CC(=O)O)(C(=O)Nc2ccc(F)cc2)C1	8994416	QGUQCPHMSBAWKD-HXUWFJFHSA-N	397.362	2.705	30	40	GFEB	
N#CCSc1ccccc1NC(=O)CNc1ccc(F)cc1OCCO	58201067	IQDZHWVOVLDXEF-UHFFFAOYSA-N	375.425	2.863	30	40	GFEB	
CCOC(=O)COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OC	409203764	XVFNYMHUCVWZER-NDENLUEZSA-N	387.461	2.958	30	40	GFEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C	4250232	UABLNCCBYFBIEL-UHFFFAOYSA-N	393.443	2.886	30	40	GFEB	
CS[C@H]1C(C(=O)c2ccc(Br)cc2)=C(CC(=O)O)C(=O)N1C	62716216	ASKOYPFISIGMFI-HNNXBMFYSA-N	384.251	2.564	30	40	GFEB	
CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	20237030	HFRUIQNNAWXEHL-UHFFFAOYSA-N	387.461	2.556	30	40	GFEB	
C/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C(=O)N1C	408930492	XTQNKZWLHLWHST-FLPZBXERSA-N	399.266	2.533	30	40	GFEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	5799597	XHILBEBZTFKDCP-YJYMSZOUSA-N	397.427	2.750	30	40	GFEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N[C@H](C)c3ccccn3)c(=O)c21	12145133	DYKMKAZIFODGHE-CQSZACIVSA-N	391.431	2.711	30	40	GFEB	
Cc1cccn2c(=O)c(/C=N/Nc3ccccc3C(=O)O)c(N3CCCC3)nc12	5446923	VBUCLKDEOXLOLY-LPYMAVHISA-N	391.431	2.747	30	40	GFEB	
CO/C(O)=N/c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)Cc1ccccc1	8854666	PBYXQSMXGBLHGW-UHFFFAOYSA-N	395.349	2.669	30	40	GFEB	
COc1cccc(/N=C2\NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c1	12515724	CYYKJIOXROAZGJ-UHFFFAOYSA-N	383.477	2.988	30	40	GFEB	
CCOC(=O)c1[nH]c(C)c(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)c1C	4550087	RWXLAZDMPFNFAO-CYBMUJFWSA-N	383.404	2.864	30	40	GFEB	
CCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OCC)cc1)C1=C(CCCC1=O)N2	6938206	ZGKGYNAHXISAQI-KRWDZBQOSA-N	395.459	2.910	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OC)cc2Cl)C(=O)NC1=S	408900974	AZAYFOWVNQVQSZ-YRNVUSSQSA-N	380.853	2.560	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2C)n(C)c1=O	10104942	SXHPQBGAEVJGSY-UHFFFAOYSA-N	379.464	2.631	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cccnc1	408533690	KMGPNZBVFQYHDD-ZDUSSCGKSA-N	376.294	2.702	30	40	GFEB	
C[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccccc1F)S(C)(=O)=O	220300599	LEDJMJYJAYBOBC-CYBMUJFWSA-N	375.425	2.685	30	40	GFEB	
NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1	40286055	JUOGBBLXYSTOFS-HNNXBMFYSA-N	387.237	2.767	30	40	GFEB	
Cc1nc2sc(C(=O)O[C@H](C)C(=O)Nc3ccc(C#N)cc3)c(C)c2c(=O)[nH]1	8735070	RGZNDVFBLZHYAL-SNVBAGLBSA-N	396.428	2.657	30	40	GFEB	
C=CCc1cc(C)ccc1OC[C@H](O)CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	2151903	NMHNTFQSXJSKNO-HMXCVIKNSA-N	394.515	2.744	30	40	GFEB	biogenic
COc1ccc([C@@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1OC	20637894	FVZDPMWRIBUKNP-MLGOLLRUSA-N	378.388	2.743	30	40	GFEB	
CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	2616277	AAZHFPXNUDFTEI-OAQYLSRUSA-N	376.416	2.744	30	40	GFEB	
CC(C)c1nc(OCC(=O)NC[C@H]2CCCO2)c(C#N)c2c1COC(C)(C)C2	12324626	HQSUUNRNRSXODL-CQSZACIVSA-N	387.480	2.602	30	40	GFEB	
Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9360291	CGBONGOABLERNL-KRWDZBQOSA-N	387.457	2.644	30	40	GFEB	
CCc1nnc(S)n1/N=C/c1ccc(OC(=O)c2cccnc2)c(OC)c1	6684834	JCAXLQNLAQRWKT-KEBDBYFISA-N	383.433	2.634	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc(F)c1	6785221	GOSSHUNXDNSCCC-LFVOPCPISA-N	397.450	2.984	30	40	GFEB	
CCN(CC(=O)Nc1ccc(OC)cc1)[C@H](C)C(=O)Nc1ccc(C#N)cc1	15351425	OXRRAHVDHVOGHA-OAHLLOKOSA-N	380.448	2.854	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	18045152	MDYSKIPZNCBXTH-AYGAQVIVSA-N	386.926	2.593	30	40	GFEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	254618540	OQHXIIAULCPYIJ-GVAFMPQTSA-N	388.265	2.656	30	40	GFEB	
CNC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1	604419640	LTWFMKVGTBVBPT-UHFFFAOYSA-N	390.468	2.886	30	40	GFEB	
C=C1C(=O)O[C@@H]2C[C@@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@H]3C[C@@H]12	5537444	XZXVQHIRWDNIBV-XKGFGPFHSA-N	390.432	2.671	30	40	GFEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	16741059	RGRZHXZUVXLRCU-QJGXAYKQSA-N	386.926	2.737	30	40	GFEB	
N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)C[C@@H]3c1ccccc1Cl	100932099	IABMISNOPMLJAR-MRVPVSSYSA-N	396.863	2.939	30	40	GFEB	
CCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101099737	BKDYIHNPHNSGDM-HKOYGPOVSA-N	387.399	2.573	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1	706099	GJZDHTUBAAJVAB-CYBMUJFWSA-N	378.222	2.913	30	40	GFEB	
CC(C)NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2	5413575	YLDUPSWFIJRSLW-FUHWJXTLSA-N	376.460	2.924	30	40	GFEB	biogenic,in-vitro
N#CCSc1ccccc1NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]	5958637	NNYDZGCIVZSKDH-UHFFFAOYSA-N	385.401	2.935	30	40	GFEB	
C=CCc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3)CC2)c(OC)c1	8937601	HSWAFHCJFXFVOV-UHFFFAOYSA-N	394.471	2.787	30	40	GFEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n1	10338901	ZXROJCOWETZQQE-VMPITWQZSA-N	389.375	2.711	30	40	GFEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N[C@@H]3CCCc4c3cnn4C)ccc2c1=O	12545109	ONZHZOQKZAZYKM-OAHLLOKOSA-N	395.488	2.786	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505574	UTEAOJJJUDDSCO-QTTXMIHLSA-N	388.461	2.612	30	40	GFEB	
N#Cc1ccc(OC2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1	90607656	KFBLOLHEXRYTGR-UHFFFAOYSA-N	383.882	2.900	30	40	GFEB	
N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1Cc1ccco1	101113964	JPPKIFWNAMHROP-NCELDCMTSA-N	385.383	2.975	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C#N)n2C)c1	103982091	GPWGDBDTBLGJBQ-GFCCVEGCSA-N	379.511	2.517	30	40	GFEB	
N#C[C@]1(CO)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	252514114	BHNHTDKSYHTJQC-ZACQAIPSSA-N	392.274	2.891	30	40	GFEB	
CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)C(=O)[C@@]2(O)[C@H](OC)O1	253369675	GOQQRZOTZSUDEC-MFROBTJSSA-N	396.867	2.548	30	40	GFEB	biogenic,in-vitro
C=CCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC	409390705	VHDCBUACPUXHKZ-UHFFFAOYSA-N	388.489	2.810	30	40	GFEB	
O=C(Nc1cccc(/C(O)=N/S(=O)(=O)C2CCCCC2)c1)[C@@H]1CCCO1	84374396	LHZPAMRRYIMHEC-INIZCTEOSA-N	380.466	2.771	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccn1	13725554	QDFVXMCOOYIMOW-IBGZPJMESA-N	390.443	2.703	30	40	GFEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cccc(OC)c1	14136350	ADBBFWSUYDLXSP-QFIPXVFZSA-N	391.427	2.799	30	40	GFEB	
C#CCOc1ccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1OC	32099573	RFMODEOTRNTUBZ-YBEGLDIGSA-N	382.803	2.822	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	32503264	HBXMJXVKNYOZLZ-FFAPQFMPSA-N	380.535	2.638	30	40	GFEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639518	SWJIJXVZIGRTTI-QJGXAYKQSA-N	386.926	2.988	30	40	GFEB	
COc1ccc(CN2C[C@H](OCc3nc4ccc(C#N)cc4[nH]3)[C@H](F)C2)cn1	96112294	DXIQEKVFAYRSOX-QAPCUYQASA-N	381.411	2.577	30	40	GFEB	biogenic,in-vitro
Cc1noc(C(C)C)c1/C(O)=N/S(=O)(=O)c1ccc2c(c1)OCCCO2	48535952	AIIONXFWPAADAS-UHFFFAOYSA-N	380.422	2.961	30	40	GFEB	
CCN(CCNS(C)(=O)=O)c1ccc(/N=C/c2ccccc2O)c(C)c1	3082533	NZPHVGYBVHDXQQ-XSFVSMFZSA-N	375.494	2.827	30	40	GFEB	
COC(=O)C1=C(C(=O)/C=C/c2ccccc2)[C@H](c2ccccc2)Nc2nnnn21	1438445	PVQAXLBBDWWEIJ-HHNLSAEISA-N	387.399	2.507	30	40	GFEB	
CCn1c(SCC(=O)N(CCC#N)CCC#N)nnc1-c1ccccc1OC	22558778	NBOZVTMQEDFVAJ-UHFFFAOYSA-N	398.492	2.722	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1	103984388	VLEKKJFVRQIODA-WOOAAIBNSA-N	396.443	2.857	30	40	GFEB	
O=C(COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)N1CCOCC1	23382711	QBQAOBNNLOGATF-FYJGNVAPSA-N	396.472	2.980	30	40	GFEB	
C/C(=N\N=C1\NC(=O)[C@H](Cc2ccccc2)S1)[C@H]1Cc2ccccc2C(=O)O1	5546235	LGJFSWITYNCNBC-WKVCWDCFSA-N	393.468	2.974	30	40	GFEB	
C[C@H](c1ccccc1)N1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1	25394998	FWNZPECNZGPRTE-QGZVFWFLSA-N	377.444	2.620	30	40	GFEB	
C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)cc1	31819456	IAFPNVUGRCOSBN-OAHLLOKOSA-N	375.388	2.812	30	40	GFEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)NC1CC1	32945581	PJDGTGGXLNKWMU-CYBMUJFWSA-N	388.493	2.811	30	40	GFEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	218091866	WPVLFFJGTOQBBB-BJLQDIEVSA-N	385.441	2.708	30	40	GFEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1	408753413	IRVSXWLVKQIPEI-GDXCHIGESA-N	382.401	2.670	30	40	GFEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1C	408856195	JLIPFEYJZZNQJU-LDADJPATSA-N	375.384	2.872	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccn1	13725558	QDFVXMCOOYIMOW-LJQANCHMSA-N	390.443	2.703	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(C)ccc4C)c(C)cn23)n(C)c1=O	4370378	KMMRUBVMBVBSOX-UHFFFAOYSA-N	377.448	2.640	30	40	GFEB	
C#CCN1C(=O)S/C(=C/c2ccc(OC)c(I)c2)C1=O	4689554	JPHAPMDDUFNABU-XYOKQWHBSA-N	399.209	2.969	30	40	GFEB	
Cc1ccc([C@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)s1	79053156	DZGMETZFTYNTKL-WDEREUQCSA-N	382.438	2.743	30	40	GFEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1ccccc1OCC(=O)O	102045786	HDUBITTWHJNGIQ-OAHLLOKOSA-N	383.404	2.779	30	40	GFEB	
N#CCN(C(=O)CSc1nnc(NC[C@@H]2CCCO2)s1)c1ccccc1	21731573	KYLQNJOWOUWDQS-AWEZNQCLSA-N	389.506	2.778	30	40	GFEB	
COc1ccc(C[C@@H]2S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1	4793856	DQQUXBUSZKMIPQ-ZVCOJXFSSA-N	384.417	2.768	30	40	GFEB	
N#Cc1c(CCCNC(=O)c2cccc(NC(=O)c3cccs3)c2)n[nH]c1N	8425206	AQAOPALHLABMLU-UHFFFAOYSA-N	394.460	2.540	30	40	GFEB	
CC(C)[C@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O	8886749	WVRZUACKBQOYKG-VXKWHMMOSA-N	392.459	2.661	30	40	GFEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cc(OC)ccc1OC	66088150	YCVHNHUQCRXESJ-QGZVFWFLSA-N	387.388	2.522	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C	36638666	AFZSSDSLKRUFJG-DFKCIGKUSA-N	380.535	2.951	30	40	GFEB	
C/C(=N\N=C1\NC(=O)[C@H](Cc2ccccc2)S1)[C@@H]1Cc2ccccc2C(=O)O1	5546232	LGJFSWITYNCNBC-SGASUCAWSA-N	393.468	2.974	30	40	GFEB	
CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	6160328	OHOVQXVGLKPCFI-CYBMUJFWSA-N	397.431	2.767	30	40	GFEB	
COc1ccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1	19961344	MOLZDMVMUFIAOL-JKSUJKDBSA-N	387.399	2.746	30	40	GFEB	
Cc1ccc(C)c(S(=O)(=O)CCN2CCN(Cc3ccc(C#N)cc3)CC2)c1	22931695	LIYBOBWPVQBGEW-UHFFFAOYSA-N	397.544	2.767	30	40	GFEB	
CCOC(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC	34107402	MMTGUOIGHPHSLO-JCMHNJIXSA-N	391.390	2.589	30	40	GFEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3sc4c(c3C#N)CCC4)C2=O)cc1	95471465	PUFXZXRJAIHBGD-GDNBJRDFSA-N	392.440	2.996	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)c1ccccc1	101300297	BIJAZYUAPHBKFT-XSAFGROZSA-N	390.461	2.741	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccsc1)n1cccn1	618255393	BWOBNIRJMBATMA-MRXNPFEDSA-N	399.863	2.814	30	40	GFEB	
N#CCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1	225712234	GRLYQTYSPSIUBO-UHFFFAOYSA-N	399.457	2.657	30	40	GFEB	
Cc1ccc(/C=N/N=c2\nc(N3CCOCC3)nc(Nc3ccccc3)[nH]2)cc1	3083804	QTUOQSHDKXBDMV-PXLXIMEGSA-N	389.463	2.628	30	40	GFEB	
CC1(C)CC(=O)C=C(NCCN2CCN(C(=S)NC3CCCCC3)CC2)C1	22788057	JYLFVCAZLBNGFS-UHFFFAOYSA-N	392.613	2.674	30	40	GFEB	
O=C1Nc2ccccc2/C1=N/N=C/c1cc(I)ccc1O	36617140	ZKWDZPMLKURDFU-CAOOACKPSA-N	391.168	2.772	30	40	GFEB	
CCO/C(O)=N/c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)s1	32891724	YJWZEOLXMYXLKF-UHFFFAOYSA-N	396.450	2.622	30	40	GFEB	
COc1cc(C2=NOC(=O)/C2=C\c2cccc([N+](=O)[O-])c2)cc(OC)c1OC	101662140	JOKWNBDSGXLXRU-ZSOIEALJSA-N	384.344	2.965	30	40	GFEB	biogenic,in-vitro
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc2c(cc1Br)OCO2	4017147	ZYBJIUBMDUEKRW-AWEZNQCLSA-N	395.209	2.535	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	5442468	MDYSKIPZNCBXTH-BCHHYXHLSA-N	386.926	2.593	30	40	GFEB	
Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccc(C#N)cc1	9328327	MUTWPABBWODXIS-UHFFFAOYSA-N	391.456	2.843	30	40	GFEB	
C=CCn1c(C)nnc1SCc1nc(N)nc(Nc2ccccc2OC)n1	8356769	TYOOHOFAUWAMJA-UHFFFAOYSA-N	384.469	2.584	30	40	GFEB	
CC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1	9087224	ILKRWJDEDVKIDA-OBGWFSINSA-N	383.393	2.677	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1	32423215	YZTGUBGSFQWTHU-UHFFFAOYSA-N	386.473	2.705	30	40	GFEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N[C@@H](C)c3ccncc3)c(=O)c21	72335379	QVOUURVNFKEEJI-AWEZNQCLSA-N	391.431	2.711	30	40	GFEB	
N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3cccs3)CC1)O2	225823885	LATMBVRZXXIHPQ-UHFFFAOYSA-N	388.470	2.808	30	40	GFEB	
Cc1cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)ccc1Cl	31712626	BFMDSRITOYUERU-UHFFFAOYSA-N	381.823	2.700	30	40	GFEB	
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	4944622	OGVZSQJOKBKKOF-LBPRGKRZSA-N	387.461	2.550	30	40	GFEB	
CCCCCCCCCCN(CCOCCOCCO)C(=O)/C=C\C(=O)O	100924201	OVJCKESCMVATTA-KHPPLWFESA-N	387.517	2.622	30	40	GFEB	
O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)ccc1Cl	5456223	ULBQWJDSPXAZLV-REZTVBANSA-N	389.828	2.889	30	40	GFEB	
CC[C@@H](C)/N=C1/NC(=O)[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S1	6671578	DUDJCSUNVPSLLX-PELKAZGASA-N	384.845	2.963	30	40	GFEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)c(O)c([N+](=O)[O-])c1	409094324	DJNMYIHTFXYOPP-GIDUJCDVSA-N	382.130	2.812	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32634793	VDPUMMUKWQDXRV-QEFAFFRZSA-N	388.461	2.612	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505550	OGOVCXWVNUEMFW-UURQHJBYSA-N	388.461	2.612	30	40	GFEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(NC(C)=O)cc1	224891373	AEPHEUFSVCTOMK-UHFFFAOYSA-N	388.445	2.813	30	40	GFEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2cccc(C(=O)OC)c2)c1	223894761	MCBJUCBNVBJUIL-UHFFFAOYSA-N	375.446	2.859	30	40	GFEB	
C#CCOc1cccc(CN2CC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1	19014268	CPSGFUQKYJAUPP-IBGZPJMESA-N	386.455	2.833	30	40	GFEB	
COc1ccc(NC(=O)COc2nc3c(cc2C#N)COC(C)(C)C3)c(OC)c1	32070411	BNLPRQQWCAWMCO-UHFFFAOYSA-N	397.431	2.839	30	40	GFEB	
CCOC(=O)[C@@H](/N=C/c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	4429817	RFSMCCVWWTWLIZ-XOKFLVCFSA-N	387.348	2.587	30	40	GFEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)o2)c2cc(Br)ccc21	4545113	KMEYXLVKXFOWFL-SFHVURJKSA-N	388.217	2.791	30	40	GFEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	5120323	NJKYIZVQQKFYTH-UHFFFAOYSA-N	375.446	2.843	30	40	GFEB	
O=C1Nc2ccccc2/C1=N\Nc1nc2nonc2nc1Nc1ccc(F)cc1	6476384	RSAZLPACYYCCDS-UHFFFAOYSA-N	390.338	2.664	30	40	GFEB	
COc1ccc(CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1OC	12901496	SQDRNLBYMLTFBJ-UHFFFAOYSA-N	394.475	2.546	30	40	GFEB	
O=C(/N=C1\NCCS1)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1	52929653	LKLXLJPRBLVWDT-HNNXBMFYSA-N	377.469	2.830	30	40	GFEB	
N#Cc1cc2c(N)c(C(=O)Nc3ccc(Cl)c(C(=O)O)c3)sc2nc1N	95482034	FYENEZCCDJQRIV-UHFFFAOYSA-N	387.808	2.936	30	40	GFEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)o1	1277447	DLKQILOVGCVTCF-CYBMUJFWSA-N	382.210	2.896	30	40	GFEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3N3CCOCC3)CC2)nc1	25282006	VRUNIYQVTIIQRZ-UHFFFAOYSA-N	391.475	2.645	30	40	GFEB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C#N)[C@@H]3C2=O)cc1	108521314	JDGYWSRGMRECGK-XSDIEEQYSA-N	399.406	2.651	30	40	GFEB	
COC(=O)c1sc2nc(C)nc(SCC(=O)N(C)CCC#N)c2c1C	3449883	GMEQTCFMXDRFGV-UHFFFAOYSA-N	378.479	2.559	30	40	GFEB	
C[C@@]12C(=O)N(/N=C/c3cccs3)CC(=O)N1CCc1c2[nH]c2ccccc12	4046218	OHDPMSNOTAYESZ-YUSOBQLHSA-N	378.457	2.706	30	40	GFEB	biogenic
Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc(CC#N)cc1)O2	64988584	GXBNJLTUYODDKP-LJQANCHMSA-N	399.472	2.617	30	40	GFEB	
CCOC(=O)C1=C(COc2ccc(C#N)cc2)NC(=O)N[C@H]1c1cccs1	6497397	WQIUVLYVOLEUQQ-KRWDZBQOSA-N	383.429	2.870	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1	9359982	BEBYKRMKSNNECQ-LJQANCHMSA-N	394.427	2.871	30	40	GFEB	
COc1ccc(CCCNC(=O)[C@@H](C#N)c2nnc(-c3ccccc3)n2C)cc1	95453894	LFSDYYWNJIQMLN-IBGZPJMESA-N	389.459	2.847	30	40	GFEB	
N#Cc1ccc(COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)cc1	409144346	JSIYHTBXLBDGEY-UHFFFAOYSA-N	381.775	2.540	30	40	GFEB	
CCOc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O	4177373	UWJBLQQGTKLPSI-KGENOOAVSA-N	397.483	2.622	30	40	GFEB	
CC(C)O[C@@H]1Oc2ccccc2C(=O)[C@@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137904	ZPHGTDGBDGTTPF-OYPNYCBZSA-N	388.445	2.679	30	40	GFEB	
C#CCN(C[C@H]1CCCO1)C(=O)NCCc1ccc(-c2nc(CC)no2)cc1	72268263	QDZANWJTNZEVCU-GOSISDBHSA-N	382.464	2.665	30	40	GFEB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	8986758	LEHAYKZLTCBAGK-GOSISDBHSA-N	386.408	2.555	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O	5150009	HPBHFOTYBAOABY-OAHLLOKOSA-N	379.464	2.569	30	40	GFEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\OCC(=O)N1CCCc2ccccc21	15913847	AZOUIKYTWYKQFB-ATJXCDBQSA-N	376.416	2.761	30	40	GFEB	
CN(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)Cc1ccc(C#N)cc1	8746185	GZYURPYXMPTXFW-FQEVSTJZSA-N	397.500	2.514	30	40	GFEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1Br	35188769	OQHXIIAULCPYIJ-PTLPAATBSA-N	388.265	2.656	30	40	GFEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1	20190410	PPIOBVLDOHAPTK-LJQANCHMSA-N	396.443	2.984	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccccc1	102494662	BAMQKOALNWOEKD-WOOAAIBNSA-N	379.460	2.845	30	40	GFEB	
CN(C(=O)CN1CCCN(C(=O)c2ccsc2)CC1)C1(C#N)CCCCC1	54362109	RKUDBYXHLLKMLP-UHFFFAOYSA-N	388.537	2.581	30	40	GFEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(N)nc(=O)c32)cc1OC	18222835	NJYPPMHXKGWGPU-HNNXBMFYSA-N	396.447	2.570	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C	32507160	OVOGMWCJRPZQPC-NUNVXKMKSA-N	380.535	2.951	30	40	GFEB	
CCOc1ccccc1/C=N\NC(=N)C(=N)N/N=C/c1ccccc1OCC	35958688	DRAPPKZVHGCANG-NQGGHMMCSA-N	380.452	2.986	30	40	GFEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)c(Br)cc1O	409339716	LBROZMRVFPUKIV-LHHJGKSTSA-N	375.269	2.748	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)cc1	10290672	YNPQLHUENJTTKQ-CYBMUJFWSA-N	376.400	2.565	30	40	GFEB	
C=CCN1C(=O)/C(=C\N[C@H](CC)Cc2c[nH]c3ccccc23)C(=O)N=C1S	102615690	SVRBEFGOEQGXMW-IZCBMXNHSA-N	382.489	2.803	30	40	GFEB	
N#Cc1cccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c1	13000832	NBYJKBIAHLCUGB-FQEVSTJZSA-N	375.428	2.979	30	40	GFEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccco1	13690139	QVRLGCPLBALGLK-GOSISDBHSA-N	379.416	2.901	30	40	GFEB	
CCOc1cccc(/C=N\NC(=S)NCc2ccccc2)c1OCC(=O)O	409216298	JZQGYBVKUAGTJS-MTJSOVHGSA-N	387.461	2.547	30	40	GFEB	
N#Cc1ccc(O[C@H]2CCN(C(=O)N[C@@H]3CCN(c4ccccc4F)C3)C2)nc1	574621294	ZVVNFQFFHJBJBD-SJORKVTESA-N	395.438	2.534	30	40	GFEB	
C=C(C)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	5254501	IVBSXURTEARFSE-UHFFFAOYSA-N	381.523	2.745	30	40	GFEB	
O=C(O)CNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2Cl)cc1	12753487	APBPIGQDSDVSQF-JXMROGBWSA-N	379.821	2.599	30	40	GFEB	
Cc1nc(N2CCN(c3nc4ccccc4cc3C#N)CC2)cc(-n2cccn2)n1	1889231423	ADPVPYUWYPEAEZ-UHFFFAOYSA-N	396.458	2.717	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(O)c1	3631394	KTYPRPUOVCQBAI-LSKLOWJMSA-N	399.443	2.568	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C#N)C2)cc1	14022719	FXDCPSPWHFHLFR-KRWDZBQOSA-N	383.473	2.906	30	40	GFEB	
CC[S@](=O)c1ccccc1C(=O)O[C@H](C)C(=O)Nc1sccc1C#N	21621949	HCKLVUMSLWKETN-SSINHNECSA-N	376.459	2.931	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	32507311	SNGVJMAXZIOWKH-YKHTYXQRSA-N	384.498	2.613	30	40	GFEB	
C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)s1	224071329	CCZOTDJSIGMFJG-UHFFFAOYSA-N	398.535	2.529	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1	408616205	XFALJLVKTZVYCZ-MRXNPFEDSA-N	377.444	2.902	30	40	GFEB	
COC(=O)[C@H](C)n1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409408471	QURSZVTUNJXCIV-PRRIXCOJSA-N	391.427	2.516	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(F)c1)C1=C(N2)c2ccccc2C1=O	3646514	BGVZAYGXCXPDLZ-HNNXBMFYSA-N	389.386	2.861	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OC)cc1)C1=C(CC(C)(C)CC1=O)N2	4248275	XECJCLASZJFAJD-INIZCTEOSA-N	395.459	2.766	30	40	GFEB	
C=C1C(=O)O[C@@H]2C[C@@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@@H]12	5537450	XZXVQHIRWDNIBV-LXGFNABISA-N	390.432	2.671	30	40	GFEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N/N=C2/NC(=O)CS2)cc1	6659067	LAGPLBINGGCWHE-DJKKODMXSA-N	381.373	2.812	30	40	GFEB	
CCN1CCC[C@H]1CN1CC(=O)C(c2nc(-c3ccc(OC)cc3)cs2)=C1N	9547959	ZIDFTMDAFUUMRJ-HNNXBMFYSA-N	398.532	2.815	30	40	GFEB	
C=CCNC(=O)CSc1nnc(N2C[C@H](C)C[C@@H](C)C2)n1Cc1ccco1	11987278	DWIXFXRLLONUEY-HUUCEWRRSA-N	389.525	2.796	30	40	GFEB	
COc1ccc(/C=C2\Oc3cc(OS(C)(=O)=O)ccc3C2=O)cc1OC	12860219	MGPWNSUYZZPKDT-MFOYZWKCSA-N	376.386	2.658	30	40	GFEB	biogenic
N#Cc1cccc(/C=C/C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1	27616369	KHHLIPDBHIHDCV-RUDMXATFSA-N	378.451	2.649	30	40	GFEB	
C=CCCC(=O)N1CC(F)(F)C[C@]2(CCCN(Cc3cc(C)nn3C)C2=O)C1	306129833	IOJJMFIQRHCANY-LJQANCHMSA-N	394.466	2.671	30	40	GFEB	
CCN1CCC[C@]2(CN(C(=O)Cc3ccc(C#N)cc3)CC(F)(F)C2)C1=O	306144891	ZRNKZVZDYXABAW-IBGZPJMESA-N	375.419	2.597	30	40	GFEB	
CC(C)(C)OC(=O)N1CC(O)([C@]2(C#N)CCC[C@@H]3OC[C@H](c4ccccc4)N32)C1	725325665	XFURMJOWXGLMGN-LVCYWYKZSA-N	399.491	2.814	30	40	GFEB	
O=S(=O)(/N=C(\O)c1cccc(Cl)c1)N1CCN(Cc2ccccc2)CC1	79306245	RATRLVVXXXFBKP-UHFFFAOYSA-N	393.896	2.707	30	40	GFEB	
COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc(Br)c1O	4342109	RODVJVGCIFTMFL-CYBMUJFWSA-N	379.214	2.633	30	40	GFEB	
C=CCOc1ccccc1C(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1	12977938	GRCNGLPPJQGCIK-UHFFFAOYSA-N	393.487	2.956	30	40	GFEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)O)C1=O	408918823	PKIYKUSZNDMCES-KPKJPENVSA-N	396.218	2.582	30	40	GFEB	
COc1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c1OC	4479364	IREOTELKWFYGSQ-UHFFFAOYSA-N	385.445	2.794	30	40	GFEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1Cc1ccco1	33175340	YLMXBBUHPDJCGF-UHFFFAOYSA-N	382.405	2.536	30	40	GFEB	
CCOCc1cccc(CNC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c1	50169230	AIIUNBXUHWJOKW-UHFFFAOYSA-N	379.464	2.522	30	40	GFEB	
CSc1ccc([C@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1	96103266	GICGSDCSEUKBKL-MRXNPFEDSA-N	389.864	2.722	30	40	GFEB	
COc1c2c(cc3c1[C@H](C#CCNc1cccc([N+](=O)[O-])c1)N(C)CC3)OCO2	20113568	LCYSYEGHQFTREX-KRWDZBQOSA-N	395.415	2.977	30	40	GFEB	biogenic
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C#N)N2C=Cc4ccccc4[C@@H]32)cc1	20461075	JDGYWSRGMRECGK-ANULTFPQSA-N	399.406	2.651	30	40	GFEB	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cn(C)nc2C)C2=C(CCCC2=O)N1	102619138	UNSFWBFCVVODML-IBGZPJMESA-N	377.448	2.730	30	40	GFEB	
C=CCn1c(-c2ccncc2)nn(CN2CCC[C@@H](C(=O)OCC)C2)c1=S	3291122	ZJOLTZGIVGSPKC-MRXNPFEDSA-N	387.509	2.895	30	40	GFEB	
O=C1C(Br)=C[C@H]2[C@H]1[C@H]1[C@H]3CC[C@@H]3[C@@]2(Br)C12OCCO2	103935953	IFVOJYBMKKNHBS-FVTDTJOKSA-N	390.071	2.627	30	40	GFEB	
COc1cc(C/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCO3)ccc1C	48461793	MTMAANVCYSFZKV-UHFFFAOYSA-N	377.418	2.663	30	40	GFEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	5322410	VVKZEIBRHRSOAE-OFXSGMSSSA-N	386.926	2.593	30	40	GFEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	13115567	PIQTZBRVMRXRRX-LYQCPJKTSA-N	379.290	2.615	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4Cl)c(C)c(C)n23)n(C)c1=O	4912308	GIDFYMXPBASPBK-UHFFFAOYSA-N	383.839	2.595	30	40	GFEB	
C=CCn1c(C)nnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1	7229949	YPUJHJFWZXBBGE-UHFFFAOYSA-N	391.928	2.867	30	40	GFEB	
O=[N+]([O-])c1cc(/C=N\NC(=S)Nc2ccccc2)ccc1SCCO	32125022	FXEVEKBZBFQKRC-BOPFTXTBSA-N	376.463	3.000	30	40	GFEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(NC(C)=O)cc1	224898310	OZHJFZSJVSSQIX-UHFFFAOYSA-N	388.445	2.798	30	40	GFEB	
Cc1ccc([C@]2(O)CS/C(=N\c3[nH]cnc3C(N)=O)N2c2ccccc2)cc1	6908810	CNYGNHRYCNCCGB-QUOHCSHWSA-N	393.472	2.903	30	40	GFEB	
C=CCN(CC=C)c1ncc(S(=O)(=O)c2cc(Cl)ccc2OC)c(N)n1	71772005	VPOUIBJPZWGMIW-UHFFFAOYSA-N	394.884	2.732	30	40	GFEB	
CCOC(=O)Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409363717	UOTCVCOJXGQKEX-UHFFFAOYSA-N	390.399	2.502	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1	33936375	MFSLNGSLIJGFAN-PZPSRYQVSA-N	383.444	2.863	30	40	GFEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)s1	223130793	NGEBZZMMOOBOMJ-UHFFFAOYSA-N	384.508	2.748	30	40	GFEB	
CN(C)c1ccc(/N=C2\C=C(N3CCOCC3)C(=O)c3cccc(O)c32)cc1	2218681	CHHKSYHMWZGNHI-PTGBLXJZSA-N	377.444	2.991	30	40	GFEB	
C=CCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nnc1-c1ccc(F)cc1	12550544	GBUWUTLWMZOSRF-OKILXGFUSA-N	390.484	2.998	30	40	GFEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1cccs1	5201270	DHJLKKATMMVILO-HYARGMPZSA-N	387.513	2.596	30	40	GFEB	
N#Cc1ccc(COC(=O)[C@H]2CN(C(=O)c3ccc(F)cc3)CCS2)cc1	6584381	VOMDSIZIGKEERO-GOSISDBHSA-N	384.432	2.998	30	40	GFEB	
C=CCNC(=O)CSc1nnc(N2C[C@@H](C)C[C@H](C)C2)n1Cc1ccco1	11987276	DWIXFXRLLONUEY-GJZGRUSLSA-N	389.525	2.796	30	40	GFEB	
COc1cc(C(=O)NC2(C#Cc3ccc(NC(C)=O)nc3)CCCCC2)ccn1	12144144	ZSSNUPQUCRDBIN-UHFFFAOYSA-N	392.459	2.928	30	40	GFEB	
COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(C#N)cc1	13135473	HMONOFNZKYWCCG-UHFFFAOYSA-N	395.234	2.908	30	40	GFEB	
COc1ccccc1Nc1nc(N)nc(CN(C)Cc2cccc(C#N)c2)n1	26328043	NAVDFRGQAHISGJ-UHFFFAOYSA-N	375.436	2.710	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1	29762943	UQBWCWAVPTUYPA-AWEZNQCLSA-N	381.407	2.733	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1C	36638721	OVOGMWCJRPZQPC-VIOBMPLLSA-N	380.535	2.951	30	40	GFEB	
COc1cc(/C=C/C(=O)c2ccc(NS(C)(=O)=O)cc2)ccc1OCC#N	58161060	DGOLONTUKRGTSM-YCRREMRBSA-N	386.429	2.865	30	40	GFEB	
N#Cc1cccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1F	95454767	QHDSIKYJBMMUIY-UHFFFAOYSA-N	393.871	2.857	30	40	GFEB	
CO[C@](C)(CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1ccccc1F	96123635	DRDWUYWPTGHBPN-LJQANCHMSA-N	389.814	2.967	30	40	GFEB	
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1cccc(C#N)c1	222769757	USRJHOBYWFORJF-UHFFFAOYSA-N	387.461	2.571	30	40	GFEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	1457728	BHTJZQCDBZLFOU-HXUWFJFHSA-N	396.487	2.855	30	40	GFEB	
O=C(OCC#CCOC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	4402192	ATQBLDVRTSDZAH-UHFFFAOYSA-N	384.300	2.520	30	40	GFEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC	100044628	ZMDJNTVKTRBFPE-LZYBPNLTSA-N	391.296	2.874	30	40	GFEB	
NC(=O)COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br	409224266	JOWKNTXFXQFDNB-QGMBQPNBSA-N	378.182	2.972	30	40	GFEB	
N#CCCN(C(=O)CSc1nnnn1-c1ccccc1)c1ccc(F)cc1	2661891	PGVYNVADUUWGSA-UHFFFAOYSA-N	382.424	2.840	30	40	GFEB	
O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	2918490	ZHUNRZLYKAYOQB-MNURPZRISA-N	375.222	2.686	30	40	GFEB	
O=C1C(Cl)=C(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(=O)c2ccccc21	4029880	MVXIDXMBQSPIHU-OLZOCXBDSA-N	380.831	2.797	30	40	GFEB	biogenic
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2)n(C)c1=O	4249461	AEYPVWTXSCBMSR-ZDUSSCGKSA-N	399.882	2.914	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccncc2)c([N+](=O)[O-])c1	5781374	ODLFMGVWAANXIR-CPNJWEJPSA-N	391.453	2.856	30	40	GFEB	
C=CCN(C(=O)CN1C(=O)C(=O)c2ccccc21)c1nc2c(s1)CCCC2	6553419	DNVCRCLIUUAHMH-UHFFFAOYSA-N	381.457	2.770	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3cnc4ccccc4n3)CC2)cc1	12987292	ZFDDMSHBOKVMPM-MDZDMXLPSA-N	383.455	2.859	30	40	GFEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3cccc(Cl)c3)C(O)=N2)cc1	22607457	JITGKNOFGWWOJN-OAHLLOKOSA-N	398.854	2.908	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	36638551	HBXMJXVKNYOZLZ-VSQPTQRUSA-N	380.535	2.638	30	40	GFEB	
COc1cccc(C(=O)NCCCC(=O)O/N=C(\N)c2ccc(Cl)cc2)c1	41157362	SFDBJSXCEJLURA-UHFFFAOYSA-N	389.839	2.722	30	40	GFEB	
C=CCN(Cc1ccccc1F)C(=O)c1ccc2c(=O)n(CC)c(=O)[nH]c2c1	58014499	UHSOALDTIKOGQQ-UHFFFAOYSA-N	381.407	2.677	30	40	GFEB	
COc1ccc(C/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408761784	BLRVOQDLAHGNPV-RHLNUJDMSA-N	381.457	2.639	30	40	GFEB	
CCCOc1c(I)cc(/C=N/n2cnnc2)cc1OC	4599299	CAICAZKUKJGNQU-REZTVBANSA-N	386.193	2.562	30	40	GFEB	
N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccnc4)C3=O)o2)cc1	4688073	YHWQYFZQSDBRII-LICLKQGHSA-N	384.351	2.880	30	40	GFEB	
C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	6595796	YLZQXZRJYSXRPB-UHFFFAOYSA-N	392.452	2.722	30	40	GFEB	
Cn1ncc2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)ncnc21	11677899	WAWDQECQCOUHKI-UHFFFAOYSA-N	384.490	2.906	30	40	GFEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)/C1=C(\O)c1ccccc1	102925699	CMMVRYFMALJWMR-GHNGSUTGSA-N	398.484	2.502	30	40	GFEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC)C2=O)cc1OC	409220652	CTOYFPCPIMTWMU-KPKJPENVSA-N	381.226	2.935	30	40	GFEB	
COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)o1	3560133	LTSDOBZYWQZYQB-XSBJJCPUSA-N	380.352	2.961	30	40	GFEB	
CC(=O)c1ccc(-c2ccc(C(=O)NCCCc3n[nH]c(N)c3C#N)o2)cc1	7989536	GLFCEWIYAACTAM-UHFFFAOYSA-N	377.404	2.689	30	40	GFEB	
CN(CCCc1n[nH]c(N)c1C#N)c1nc(-c2ccncc2)nc2ccccc12	12630049	ZGPBGLHQKPSQMJ-UHFFFAOYSA-N	384.447	2.938	30	40	GFEB	
N#CCOc1ccc(/C=C/C(=O)Oc2ccc(C[C@@H]3COC(=O)N3)cc2)cc1	48326325	GLSNCXKAXPTYAL-JSNVTFDYSA-N	378.384	2.859	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)c1ccccc1	101300286	BIJAZYUAPHBKFT-FTFAEBDGSA-N	390.461	2.741	30	40	GFEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	102929424	DVMLYHAPRGDUKK-WOOAAIBNSA-N	380.444	2.679	30	40	GFEB	
O=C(O)c1ccccc1-c1ccc(C=Nn2c(O)nc3ccccc3c2=O)o1	409361106	QDBCQFXEIRXNQP-UHFFFAOYSA-N	375.340	2.943	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(F)cc2)N2NN=NC2=N1	626112	HXSAJLNPMXACEQ-INIZCTEOSA-N	379.351	2.734	30	40	GFEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2254942	UCYLZPBYKHEDGP-DHRITJCHSA-N	387.447	2.974	30	40	GFEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccncc1	2433475	RKIPBUOIPLCKJA-WYMPLXKRSA-N	381.399	2.758	30	40	GFEB	
N#Cc1c(CCCNC(=O)c2cc(-c3ccncc3)nc3ccccc23)n[nH]c1N	6590629	BSMCBHAZZXYYEU-UHFFFAOYSA-N	397.442	2.836	30	40	GFEB	
C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	8489852	XQKAJMMHHWZEOH-GFCCVEGCSA-N	385.807	2.512	30	40	GFEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(Br)cc2)nc1N	18247467	WBHWCIASFJTNCK-UHFFFAOYSA-N	388.250	2.900	30	40	GFEB	
COc1cc(OC)c(OC)c([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c1	20637977	UZJZXKBMCLNZKC-DYVFJYSZSA-N	378.388	2.743	30	40	GFEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@@H](C)NC(=O)c2ccco2)c1C#N	32892720	MTVOFHFHUALKHN-CQSZACIVSA-N	378.388	2.507	30	40	GFEB	
N#CCN1[C@H]2CCCC[C@H]2NC(=O)[C@H]1CC(=O)Nc1cccc(C(F)(F)F)c1	36006455	BCRNGWGECXYEPM-OWCLPIDISA-N	394.397	2.669	30	40	GFEB	
C=CCn1/c(=N/C(=O)C2=COCCO2)sc2cc(Br)ccc21	100874390	ZCSKNVVODGBVOS-ICFOKQHNSA-N	381.251	2.967	30	40	GFEB	
N#C[C@@]1(N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218213123	JYJPZUXQTQVZKS-OWCLPIDISA-N	377.263	2.610	30	40	GFEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1	409022153	GQJJRQLYAINSFQ-CPNJWEJPSA-N	389.411	2.538	30	40	GFEB	
C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Cn1cnc(C#N)n1	585113704	QOLUHFONUNVUEQ-QGZVFWFLSA-N	393.369	2.672	30	40	GFEB	
CC(C)Oc1ccc(C(=O)N2C[C@@H]3CN(c4ccc(C#N)cn4)C[C@H]3C2)cc1	1888879107	IMUBICKIBWKOMV-OALUTQOASA-N	376.460	2.949	30	40	GFEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc([N+](=O)[O-])c1	2503491	DBOLDCBOVOIDOV-INIZCTEOSA-N	387.417	2.974	30	40	GFEB	
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1	2618332	JJEKWKGZFVBOAC-UHFFFAOYSA-N	381.457	2.789	30	40	GFEB	
C=CCNC(=O)NC(=O)COc1ncnc2scc(-c3ccc(F)cc3)c12	3516493	VIORQBGKUBYHKP-UHFFFAOYSA-N	386.408	2.888	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)CC(=O)N2	4944252	KGXLWOMOWBNBLG-LLVKDONJSA-N	390.262	2.732	30	40	GFEB	
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O	6590726	ILNWYYWVGZSTHO-NRFANRHFSA-N	377.400	2.687	30	40	GFEB	
C#CC(CC)(CC)NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1	14020870	HCUNIZGJFFQTPP-UHFFFAOYSA-N	380.485	2.535	30	40	GFEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(F)c1	20219588	SSQYANOTYFUMRE-GOSISDBHSA-N	383.423	2.751	30	40	GFEB	
COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)NCCC#N)CC2	27353189	HWBNWLAZTFLOST-HXUWFJFHSA-N	385.489	2.743	30	40	GFEB	
CCOc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1	36875700	WEUXAWSIBGOCHG-NRFANRHFSA-N	377.400	2.607	30	40	GFEB	
CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	218154351	SPOAXLUXUBSBRN-HSALFYBXSA-N	385.441	2.901	30	40	GFEB	
COCC[C@@](C)(C#N)NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	572160685	DGSPAAXYCOTNPY-KRWDZBQOSA-N	384.402	2.752	30	40	GFEB	
Cc1cc2cc(C#N)c(NCCNC(=S)NCCCN(C)C)nc2cc1C	4964326	SQHYEPIOKRBPCF-UHFFFAOYSA-N	384.553	2.551	30	40	GFEB	
Cc1ccc(C#N)cc1NC(=O)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	58252210	XDOKMRQFMZMATH-ZWKOTPCHSA-N	383.448	2.787	30	40	GFEB	
N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl	3439189	STQJVVKFSCGSQP-CYBMUJFWSA-N	397.818	2.974	30	40	GFEB	
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1OC	13138999	NYIALEXTIYQOFU-KXYWVBGFSA-N	396.472	2.833	30	40	GFEB	
C=CCn1c(C)nnc1SCc1cc(=O)[nH]c2sc(C(=O)O)c(C)c12	13417560	PMOKHTQOKAEUDQ-UHFFFAOYSA-N	376.463	2.974	30	40	GFEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(C(C)C)cc1	6202405	DQYVEYUCFQOPPD-INIZCTEOSA-N	381.432	2.747	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccn1	5799490	CJTGXMCAUGUEHI-WOOAAIBNSA-N	379.460	2.845	30	40	GFEB	
N#C[C@H]1C2=C(CCCCC2)S[C@H]1NC(=O)CN1C(=O)c2ccccc2C1=O	6496350	MXZYQXXFBUKLCO-MAUKXSAKSA-N	381.457	2.830	30	40	GFEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	7718493	VMKOEWYGSJHQAH-GPASRXLFSA-N	386.498	2.910	30	40	GFEB	
C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(C(=O)c2cccs2)CC1	32836236	OHQPMEMMHQVXQG-KRWDZBQOSA-N	396.516	2.841	30	40	GFEB	
CCO/C(O)=N/c1nnc(SCC(=O)NCc2ccccc2OC)s1	32891694	ZPCAIHYCXASJSQ-UHFFFAOYSA-N	382.467	2.537	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1	23508222	RPXBQGQPMFHFSI-UHFFFAOYSA-N	397.287	2.771	30	40	GFEB	
COCCCN1C(=O)[C@H](Oc2ccc(C#N)cc2)[C@@H]1c1cccc2c1OCCO2	58154828	RQWFIPMVTKDAQY-PZJWPPBQSA-N	394.427	2.697	30	40	GFEB	
CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc(C)cc(C)c2C#N)CC1	9368644	TYHAXEGTQFXZEL-CQSZACIVSA-N	375.494	2.852	30	40	GFEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)nn1	4732544	AMDBSEGWFWMIHT-XDHOZWIPSA-N	384.417	2.742	30	40	GFEB	
COc1ccc(Cl)cc1-n1c(=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21	6809418	DDTGGNZTGVUWOX-UHFFFAOYSA-N	392.802	2.841	30	40	GFEB	
COC(=O)c1ccc(S(=O)(=O)Nc2nc3c(cc2C#N)CCCC3)c(C)c1	97164907	BNXGGNYHNWRXDZ-UHFFFAOYSA-N	385.445	2.728	30	40	GFEB	
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224903004	PXAFOIMQAZQVEJ-UHFFFAOYSA-N	388.445	2.813	30	40	GFEB	
C=CCn1c(S[C@@H](C)C(=O)NC(=O)NC)nnc1-c1ccc(Cl)cc1	6071424	MDRKIZYSZVDMAR-JTQLQIEISA-N	379.873	2.721	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NCCSc1nc(-c2ccccc2)c[nH]1	4315860	NHPLNYRFCOONCZ-UHFFFAOYSA-N	391.456	2.795	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318082	ZDJNAALVVZJKCG-IUTYPILCSA-N	380.535	2.951	30	40	GFEB	
CCOc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	100237293	LITUUQLAJMCTDO-SFRQZOAVSA-N	380.444	2.871	30	40	GFEB	
C=CCn1c(SCC(=O)NC2CC2)nc2sc3c(c2c1=O)CCCC3	3267334	PGQLQUYHMDUCSQ-UHFFFAOYSA-N	375.519	2.894	30	40	GFEB	
COc1cccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(C)cc3)NC2=O)c1	4603846	ZGFXUJMYRWLLJO-RHLNUJDMSA-N	396.472	2.954	30	40	GFEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc(N(C)C)cc1	8079040	MOLBATZWIISPQM-QZEKMECESA-N	387.505	2.822	30	40	GFEB	
N#Cc1ccc(OCC(=O)N2N=C3CCCCC[C@@H]3[C@]2(O)C(F)(F)F)cc1	408564258	XKWUEEPMGQMZIL-YOEHRIQHSA-N	381.354	2.966	30	40	GFEB	
Cc1c(NC(=S)N/N=C/c2ccccc2O)c(=O)n(-c2ccccc2)n1C	8684011	OAGNFKCWXVXZJD-UDWIEESQSA-N	381.461	2.511	30	40	GFEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634097	RZTMECIPIZWSKE-INGRWJPNSA-N	386.926	2.988	30	40	GFEB	
NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1	40286053	JUOGBBLXYSTOFS-OAHLLOKOSA-N	387.237	2.767	30	40	GFEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3ccccc3s2)CC1	12974184	HFEPEAFYFUQOHA-UHFFFAOYSA-N	398.513	2.674	30	40	GFEB	
N#Cc1cc2c(nc1N1CCN(c3nccc(N4CCCC4)n3)CC1)CCCC2	1888918165	PHICUMCENYKTON-UHFFFAOYSA-N	389.507	2.549	30	40	GFEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@H]1c1cccnc1	20218953	VYCWQCPMQMCNTK-SQUSKLHYSA-N	395.459	2.994	30	40	GFEB	
C#CCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	32678807	KQAKNFNEVWDQEC-HXUWFJFHSA-N	375.428	2.755	30	40	GFEB	
N=C1NN(C(=O)c2ccncc2)C(=N)/C1=N\Nc1ccc(Cl)cc1Cl	25176278	UKOXOFBIVUPGEW-OQRSZNDZSA-N	376.207	2.771	30	40	GFEB	
Cc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(Nc2cccc(F)c2)n1	57506348	YNEGHMRAZQHQTD-UHFFFAOYSA-N	377.379	2.945	30	40	GFEB	
CCOc1cc(/C=N/NC(=N)c2nonc2N)ccc1OCc1ccc(F)cc1	2207563	JKLNMHFGJGBKIB-AUEPDCJTSA-N	398.398	2.718	30	40	GFEB	
C[C@H]1CCC/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1	5163361	CDPLGSNGHSKBNZ-SUXRJGGNSA-N	396.469	2.594	30	40	GFEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N\Cc1ccco1	408533724	KOXGYMXBCQENAA-ODGFMFMFSA-N	390.193	2.512	30	40	GFEB	
C=CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)c(C)c1	6561752	VEMINBXFLCQADJ-UHFFFAOYSA-N	390.480	2.936	30	40	GFEB	
C[C@](C#N)(NC(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1CC1	6648725	USYQWROFZCWOBI-HXUWFJFHSA-N	382.395	2.930	30	40	GFEB	
COc1ccc(Cc2n[nH]c(N/N=C(\C)c3ccccc3)nc2=O)cc1OC	6681607	FFMBDINWWVJGTN-LPYMAVHISA-N	379.420	2.609	30	40	GFEB	
Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(-n4ncc(C#N)c4N)cc3)c2)n[nH]1	79013627	XVNFKFJGUSZGQT-UHFFFAOYSA-N	398.430	2.980	30	40	GFEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](O)c1ccc(-c2ccco2)cc1	585148325	ZHCSDXHSHSOUIG-SFHVURJKSA-N	375.384	2.607	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccnc1	102876414	KKWRATWOIBEUTO-WOOAAIBNSA-N	397.450	2.984	30	40	GFEB	
C[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCCN(c2ccccc2C#N)CC1	52801088	ZVPKNUKYGHNEMR-SFHVURJKSA-N	394.494	2.957	30	40	GFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)s1	4312585	ZXGJKTISIAVQPF-AWEZNQCLSA-N	391.518	2.961	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)N[C@@H](CN(C)C)c3ccccc3)cc2C1=O	7817716	MKTGAZDXNHVVMY-IBGZPJMESA-N	377.444	2.501	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1ccccc1	19996903	DWYOEGXJDISCSO-FQEVSTJZSA-N	392.455	2.597	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c(OC)c2)C1=O	409076915	COXGVUVBKUNXSU-UVTDQMKNSA-N	391.445	2.662	30	40	GFEB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1	575442689	FKCHTWOIAOAMQU-MRXNPFEDSA-N	391.321	2.972	30	40	GFEB	
N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCN(c2ccccc2F)CC1	256047924	PKEZIQHTCRLSBL-UHFFFAOYSA-N	393.382	2.513	30	40	GFEB	
N#Cc1c(CCCNC(=O)c2cnc3ccccc3n2)nn(-c2ccccc2)c1N	58010018	GQZWJFNJEMQFNQ-UHFFFAOYSA-N	397.442	2.632	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)NC[C@H]1CCN(c2ccccc2)C1	24816672	UTUWFMOWWQBOLL-GOSISDBHSA-N	379.460	2.978	30	40	GFEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCC(=O)O)cc1	19904151	OTHOFQUNNZCVJJ-GOSISDBHSA-N	381.384	2.748	30	40	GFEB	biogenic
N#C[C@@H](C(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1)c1nc2ccccc2s1	89874973	XGHSVUHWLHCLMN-HIFRSBDPSA-N	376.441	2.916	30	40	GFEB	
COc1ccc(CN2CCO[C@H]2c2cn(Cc3ccc(C#N)cc3)nn2)cc1	216778679	GPMLNVWKFFHWFB-NRFANRHFSA-N	375.432	2.738	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC	1085000	BGUDUSYJESZGHJ-INIZCTEOSA-N	387.432	2.804	30	40	GFEB	
Cc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310729	ICMBIPJOXDICQS-WMEZAZGNSA-N	380.535	2.951	30	40	GFEB	
Cc1ccc(CN2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301677	NDOKOQZANZYUIA-DXNFXHBHSA-N	380.535	2.638	30	40	GFEB	
Cn1ncc2c(=O)n(CCC(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cnc21	11328886	GBAYRMXPNOZVNU-UHFFFAOYSA-N	399.410	2.664	30	40	GFEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	409220043	TTYKRDRLCSFIKM-FYHOCBRTSA-N	390.395	2.874	30	40	GFEB	
Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(C(N)=O)cc1	409097599	MOMFQPBSQOYUDC-SSDVNMTOSA-N	378.392	2.942	30	40	GFEB	
CS(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)Cc1ccc(Cl)cc1	226050016	XDBOHJDQUQKICT-UHFFFAOYSA-N	377.853	2.612	30	40	GFEB	
C=CCN(C(=O)c1cc(Cl)c(OCC)c(OC)c1)[C@H]1CCS(=O)(=O)C1	40158040	FSCDBWHGEDFSAJ-ZDUSSCGKSA-N	387.885	2.563	30	40	GFEB	
C=C(C)CN(CC)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1C	21179819	OCUSUWKTUJDUAL-MRXNPFEDSA-N	388.493	2.844	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccncc1	102930480	XREGWRJQRNLUAU-GROYHEBESA-N	385.851	2.718	30	40	GFEB	
CSc1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccc(C)cc3c(=O)[nH]2)n1	3186486	IRKZQWJQQCWADF-JTQLQIEISA-N	385.836	2.887	30	40	GFEB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C#N)cc2)C[C@@H](C)O1	4176905	UXZVYXWVGNZZJW-HUUCEWRRSA-N	399.472	2.608	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC#N)cc1OC	5445761	DVCWSEUBSBJPOK-SFHVURJKSA-N	378.384	2.806	30	40	GFEB	
C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1OC	6909030	ZFQYACIEDXIWKX-JTQLQIEISA-N	377.426	2.809	30	40	GFEB	
COc1ccccc1N1CCN(C2=NC(=O)[C@@H](C#N)C3(CCCCCC3)N2)CC1	10342446	DYFCRAFJYJCVMS-QGZVFWFLSA-N	395.507	2.536	30	40	GFEB	
CC(C)CC(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1	12779427	VGKJRTHOWHGOSC-UHFFFAOYSA-N	388.537	2.627	30	40	GFEB	
C=CCn1c(=S)sc2c(=O)n(CC(=O)N(CC#N)c3ccccc3)cnc21	23106918	KLNMGJRNGAIBRX-UHFFFAOYSA-N	397.485	2.732	30	40	GFEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(O)c(O)c1	49551618	NZGGTUCJRMGVBY-KRWDZBQOSA-N	383.404	2.739	30	40	GFEB	
Cc1nn(C)c(C)c1CCNC(=O)NCC#Cc1cccc(C(F)(F)F)c1	97359772	NKCGHVWDXIBXTE-UHFFFAOYSA-N	378.398	2.949	30	40	GFEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCC#N	107660191	IATAGYURDZURFX-LFIBNONCSA-N	391.383	2.572	30	40	GFEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc(F)cc1	408728287	ZCDBFGYTTPKIQK-MFKUBSTISA-N	399.474	2.674	30	40	GFEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc3c(c2)OCO3)C2=C1CCCC2=O	409201810	ODKROUHUTJTEKL-UHFFFAOYSA-N	395.411	2.913	30	40	GFEB	
C=CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	4538034	IGJPZVRFJDYJPM-HRYUNSTCSA-N	389.296	2.644	30	40	GFEB	
CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccccn2)no1	20464050	CVRRUSPHDPYMIG-RDJZCZTQSA-N	389.419	2.570	30	40	GFEB	biogenic,in-vitro
O=C1CCCC2=C1[C@H](c1ccncc1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607090	FJZFEZUIEONNPV-INIZCTEOSA-N	377.448	2.720	30	40	GFEB	
CCN1CCN(c2ccc(N[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)c(C)c2)CC1	56170274	UODKSPKTMRKXJN-PGRDOPGGSA-N	385.556	2.992	30	40	GFEB	
CCCCn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	57427296	IDFOCRMGXZDQQC-UHFFFAOYSA-N	382.445	2.535	30	40	GFEB	
C#CCN(CCC(=O)Nc1ccc(N2CCCC2=O)cc1)Cc1cccc(C)n1	72305024	RNRNMVHQNNDWDZ-UHFFFAOYSA-N	390.487	2.981	30	40	GFEB	
COc1ccc(/C=N\N2C(=O)N[C@@H]3C[C@@H]4c5ccccc5[C@@H]3[C@@H]4NC2=O)cc1	100350095	AZVBQEPVETUDBY-QWFNOAHHSA-N	376.416	2.786	30	40	GFEB	
C[C@@H](C(=O)NCc1ccc(F)cc1)N1CCCN(c2ccccc2C#N)CC1	52801228	AIIXGIQWXJMZHD-KRWDZBQOSA-N	380.467	2.914	30	40	GFEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C#N)cc3)C2)cc1	22258661	SYQGLUGAUNIRJN-QGZVFWFLSA-N	383.473	2.906	30	40	GFEB	
CC[C@@H](C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2393949	FVDICPYKECYOPI-SJORKVTESA-N	395.507	2.968	30	40	GFEB	
N#Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl	3439187	STQJVVKFSCGSQP-ZDUSSCGKSA-N	397.818	2.974	30	40	GFEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2)c(=O)c1C#N	408599666	IYUVKEFCLJRCIB-UHFFFAOYSA-N	390.237	2.576	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccnn1Cc1ccccc1	14247482	RGSDLIZLXNRDCP-UHFFFAOYSA-N	375.432	2.680	30	40	GFEB	
C#CCCN1CCN(Cc2cn(CC(=O)NC3CCCC3)c3ccccc23)CC1	22917289	MSHURZKFAFDPSV-UHFFFAOYSA-N	392.547	2.841	30	40	GFEB	
C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	226278062	VHTHRLPFURWUCD-UHFFFAOYSA-N	399.413	2.696	30	40	GFEB	
N#Cc1ccc(OCC(=O)N[C@@H]2CCCn3nccc32)cc1Br	602214169	RCSIDKJZJZAZQB-CQSZACIVSA-N	375.226	2.547	30	40	GFEB	
CCOC(=O)Nc1cc(N[C@H](C)/C(=N/O)c2ccccc2)c([N+](=O)[O-])c(N)n1	17141892	QJICHFZOOUCRLU-BEKPDJTOSA-N	388.384	2.819	30	40	GFEB	
CCOC(=O)C1=C(C)N[C@@](Nc2nc3ccccc3s2)(C(F)(F)F)C1=O	100999827	AOZZGOHITMSTFR-HNNXBMFYSA-N	385.367	2.976	30	40	GFEB	
CC(C)C[C@H](NC(=O)Nc1ccc(F)c(C#N)c1)c1nc(-c2nc[nH]n2)no1	95469274	SKLUGVPYHFCCFL-ZDUSSCGKSA-N	384.375	2.774	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccc1	3485338	JCMNPAPGCXVPQK-UHFFFAOYSA-N	393.472	2.961	30	40	GFEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	4248273	VNESLZRCORQBRK-HNNXBMFYSA-N	383.423	2.896	30	40	GFEB	
CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@H]1c1ccccc1	4959151	PYDSFRJJMPLHOA-IBGZPJMESA-N	377.400	2.808	30	40	GFEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409147074	VASNJCYRXVTUST-KRWDZBQOSA-N	387.432	2.948	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	137309981	YFNWRSODCRKGAI-KRWDZBQOSA-N	377.444	2.590	30	40	GFEB	
C[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)N(CCC#N)c1ccccc1	21679346	HKQBZPUTPQTKJZ-HNNXBMFYSA-N	380.400	2.950	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1	102879496	YMKMZOSZGGEFMQ-IBOXJLQUSA-N	386.360	2.646	30	40	GFEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1	102927272	AHMXBPGATDTLIJ-SELCWUDQSA-N	385.391	2.902	30	40	GFEB	
Cc1cc(C)c(/C(N)=N/OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Cl)n1	12446157	XTXPODZMWSAHOQ-UHFFFAOYSA-N	393.743	2.646	30	40	GFEB	
N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c1	8114428	NANDCVYVKDHNKU-UHFFFAOYSA-N	383.473	2.914	30	40	GFEB	
N#Cc1nc(COc2ccccc2)oc1N1CCN(CCc2ccncc2)CC1	27742840	VKINOKFAIQYDDA-UHFFFAOYSA-N	389.459	2.885	30	40	GFEB	
O=C1C(Br)=C[C@H]2[C@H]1[C@H]1[C@H]3CC[C@H]3[C@@]2(Br)C12OCCO2	103935950	IFVOJYBMKKNHBS-ILPJDPJPSA-N	390.071	2.627	30	40	GFEB	
COc1cccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(C)cc3)NC2=O)c1	4603849	ZGFXUJMYRWLLJO-KKJJZKEWSA-N	396.472	2.954	30	40	GFEB	
Cc1ccc2cc(C#N)c(NCCCNC(=S)NCCCN(C)C)nc2c1C	20151272	GPMDMLRUZVAZHT-UHFFFAOYSA-N	398.580	2.941	30	40	GFEB	
O=C(COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1)N1CCOCC1	33765915	QBQAOBNNLOGATF-BKUYFWCQSA-N	396.472	2.980	30	40	GFEB	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)n1	2709323	IVCGPGIZYSTENW-UHFFFAOYSA-N	393.428	2.710	30	40	GFEB	
CN(C)[C@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccs1	23106609	MHCXTKDDXNAFLF-CQSZACIVSA-N	376.869	2.631	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(C)c3)cc2C1=O	5569620	SYOHAPRYABEWQZ-AWEZNQCLSA-N	392.411	2.961	30	40	GFEB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)[C@@H](C#N)C(=O)NC2CCCCC2)C1	50680016	OEOPMQOMVIQLDR-GOEBONIOSA-N	377.485	2.791	30	40	GFEB	
CS[C@H]1C(C(=O)c2cccc(C)c2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716388	RYJWCEHOLSOCCJ-XOBRGWDASA-N	389.473	2.659	30	40	GFEB	
Cc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101311981	CJZGZWKROOQFEU-NNGLLJABSA-N	386.498	2.910	30	40	GFEB	
CCOc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1	408532715	IVJYRJFVIIDUIY-KRWDZBQOSA-N	381.388	2.695	30	40	GFEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccn3)nc21	3669686	IXXDAAKKAFCAEH-UHFFFAOYSA-N	377.433	2.686	30	40	GFEB	
N#Cc1c(SCC(=O)Nc2cccc(Cl)c2)sc2c(=O)[nH]c(O)nc12	4987729	DPSIDVFUAHYXRW-UHFFFAOYSA-N	392.849	2.946	30	40	GFEB	
C=CCn1c(S[C@H](C)C(=O)NC2CC2)nnc1[C@H]1COc2ccccc2O1	6910598	COFCLQQRPVZMFG-MLGOLLRUSA-N	386.477	2.736	30	40	GFEB	
N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCC2	18090347	PNYDIUBGKFKCQT-NWDGAFQWSA-N	389.864	2.565	30	40	GFEB	
C#CCN(Cc1nnc2n(C)c(=O)c3sccc3n12)[C@H]1CCc2ccccc21	52846199	DLGRBKQFGVWSTO-INIZCTEOSA-N	389.484	2.765	30	40	GFEB	
CC(=O)ON=C(C(=O)Sc1nc2ccccc2s1)c1csc(N)n1	256013076	YFYDYMYITUSDEE-UHFFFAOYSA-N	378.460	2.921	30	40	GFEB	
CCOC(=O)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408739618	DFTKOBMXCZEYQK-GKXUUXLPSA-N	395.440	2.630	30	40	GFEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O	409130466	HZNADZKMCNIYFJ-LDADJPATSA-N	379.416	2.959	30	40	GFEB	
C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(c2nccs2)CC1	54635411	NFXPAQXLUYCRNA-LBPRGKRZSA-N	375.885	2.817	30	40	GFEB	
CCCCS(=O)(=O)c1nnc(/N=C(\O)COc2ccccc2OC)s1	27664386	RARGLNWLKMSQAE-UHFFFAOYSA-N	385.467	2.788	30	40	GFEB	
N#Cc1cc(C#N)c(S[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)nc1N	36235213	KERNXHQLAPEYRP-SJORKVTESA-N	393.472	2.536	30	40	GFEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1sccc1C#N	22980613	HRMRLMOIBXLMCR-UHFFFAOYSA-N	380.355	2.874	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O	8652091	BMUPFQVAGTVDIE-MRXNPFEDSA-N	393.491	2.877	30	40	GFEB	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)cn1	95998434	AQJFEAUGXYRGPX-HXUWFJFHSA-N	387.443	2.970	30	40	GFEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)C=O)cc1	218115793	AICLLSNWTNQVTL-FGTMMUONSA-N	375.833	2.997	30	40	GFEB	
COC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2	218166056	YBGCYVHYDAQSHD-SLFFLAALSA-N	385.441	2.820	30	40	GFEB	
N#C[C@@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218213193	JYJPZUXQTQVZKS-JYJNAYRXSA-N	377.263	2.610	30	40	GFEB	
c1cc(-c2cnc(-c3ccc(OC[C@H]4CO4)cc3)nn2)ccc1OC[C@H]1CO1	2397281	GYSMXSFAUJIETG-OALUTQOASA-N	377.400	2.761	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1	40131782	JUXOXLGUAGASJX-CQSZACIVSA-N	399.882	2.901	30	40	GFEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	7363472	RJBRIKLDWSNIFV-UHFFFAOYSA-N	375.406	2.620	30	40	GFEB	
N#Cc1cnc(SCCC(=O)Nc2sc3c(c2C#N)CCCC3)nc1N	10323227	WWIYPEAUWHNJGM-UHFFFAOYSA-N	384.490	2.863	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(C(C)C)cc1	10339262	APKFTAYNNOKNDN-GOSISDBHSA-N	394.471	2.773	30	40	GFEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(Cn4cccn4)cc3)CC2)cc1	14043588	KIFGPTBGOWXHHN-UHFFFAOYSA-N	385.471	2.761	30	40	GFEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2)cc1	19168419	AIEHYSGHJADWJU-FHWLQOOXSA-N	392.846	2.747	30	40	GFEB	
Cc1ccc2cc(C#N)c(NCCNC(=S)NC[C@@H]3CCCO3)nc2c1C	35291915	LRVMNKPPJSBOBN-KRWDZBQOSA-N	383.521	2.778	30	40	GFEB	
N#C[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218176171	GJNNXLZMMRFATR-SQNIBIBYSA-N	389.816	2.717	30	40	GFEB	
CC(C)CNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1	585294893	VXPXTVUUYCFIJZ-HNNXBMFYSA-N	385.497	2.723	30	40	GFEB	
CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc([N+](=O)[O-])cc3)S2)cc1	5006074	ZLVHTJHHVDYTCI-RONKMWSCSA-N	397.460	2.825	30	40	GFEB	
N#Cc1nccnc1N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1	1888888379	JUSSAOODWQTAAT-UHFFFAOYSA-N	375.436	2.564	30	40	GFEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)c1	4618578	LJCVXXOCXMFGMI-LIRRHRJNSA-N	381.428	2.963	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H](C)CCC)c1	24925577	HMFVOQUCIICWLA-LLVKDONJSA-N	389.315	2.832	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2C1=O	3568596	PYJSVDIFBYJSKA-UHFFFAOYSA-N	389.367	2.876	30	40	GFEB	
C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1ccc(C#N)cc1	4546476	LFXWCBUSXCOKJY-SJCJKPOMSA-N	395.440	2.932	30	40	GFEB	
CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(C#N)cc3)sc2c1	3253572	OCDBGPZMDNFBCP-UHFFFAOYSA-N	387.442	2.589	30	40	GFEB	
N#Cc1ccc(NC(=O)COC(=O)c2cc(Br)ccc2O)cc1	3232811	UOAMMHDLNZOMLT-UHFFFAOYSA-N	375.178	2.822	30	40	GFEB	
Cc1cc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)n[nH]1	5456181	JYJCNIPRLALXIY-GIDUJCDVSA-N	379.243	2.990	30	40	GFEB	
CCOC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2)NC(=S)N1	12788352	ACUBNBHJYMKCRI-KRWDZBQOSA-N	396.468	2.914	30	40	GFEB	
C=CCOc1ccc(C(=O)N2CCC3(CC2)CC(C(=O)NC2CCC2)=NO3)cc1	1565556196	YLKDIPDDPIDZMH-UHFFFAOYSA-N	397.475	2.671	30	40	GFEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CCCCC1	18099028	ACDHXTPSECZNOP-BPNFLLTHSA-N	392.546	2.864	30	40	GFEB	
COc1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)c([N+](=O)[O-])c1	100005566	JPPZUFIKUUOUIW-KNTRCKAVSA-N	398.335	2.702	30	40	GFEB	
N#Cc1ccccc1NC(=O)COC(=O)COc1cccc(Br)c1	3228881	UBMVUVRHFLFXBM-UHFFFAOYSA-N	389.205	2.881	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnnn1-c1ccc(Cl)cc1	6785968	SBBVUGZAOPZEJK-MEDUHNTESA-N	378.889	2.851	30	40	GFEB	
C=CCNc1nc(N2CCN(CC)CC2)nc2c1C(=O)C[C@@H](c1ccco1)C2	9937897	JJFVRBYGSSUGNM-HNNXBMFYSA-N	381.480	2.722	30	40	GFEB	
CC1=Nc2ccccc2/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	27548265	NHXNFQRTZWUACK-QOCHGBHMSA-N	384.461	2.630	30	40	GFEB	
C=CCNC(=O)[C@H](C)OC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	32776010	VJJFCZQRKSAFCY-HNNXBMFYSA-N	376.416	2.782	30	40	GFEB	
C=CCOc1ccc(C(=O)Oc2ccc(NS(C)(=O)=O)cc2)cc1OC	40156553	BESRJGBNPXUXAL-UHFFFAOYSA-N	377.418	2.851	30	40	GFEB	
COc1cc2c(cc1CNC(=O)Cn1cc(C#N)c3ccccc31)OCCCO2	64987007	IFNPVDOOMDYBBL-UHFFFAOYSA-N	391.427	2.999	30	40	GFEB	
C#CCOc1c(/C=N/n2cnnc2SC)cc(Br)cc1OC	408820824	ZFTFJGUCXFTPMX-CAOOACKPSA-N	381.255	2.665	30	40	GFEB	
C#CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409358785	LYIOFTWJQAJAOE-UHFFFAOYSA-N	383.791	2.658	30	40	GFEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)N4CCCO4)cs3)n2)C1	643586619	HOLYQHGHVMMIHS-AWEZNQCLSA-N	398.492	2.762	30	40	GFEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)OC)cc1	5444589	WLUGOPRGBJPLRT-IBGZPJMESA-N	395.411	2.837	30	40	GFEB	
COC(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Cl	8092186	CCCYWJZDDQGKGP-UHFFFAOYSA-N	390.754	2.933	30	40	GFEB	
CSc1nc(C2CC2)cc(C(=O)Nc2ccc(-n3cnnn3)cc2)c1C#N	9057931	NCHSQQJVOFULRO-UHFFFAOYSA-N	377.433	2.781	30	40	GFEB	
COc1ccc(-c2nnc(CN(c3cccc(C#N)c3)S(C)(=O)=O)o2)cc1	12766879	NPCALBHTIVCGDH-UHFFFAOYSA-N	384.417	2.583	30	40	GFEB	
C=CCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OCC	22074594	PQQKKDJEEGMKRQ-UHFFFAOYSA-N	390.505	2.630	30	40	GFEB	
Cc1nn(C)c(Cl)c1C(=O)OCC(=O)N(CCC#N)c1ccccc1F	22989061	UTGJJTYCGDJBSU-UHFFFAOYSA-N	378.791	2.625	30	40	GFEB	
Cc1ccc(-c2nnc(SCC(=O)N(CCC#N)Cc3ccco3)n2N)cc1	27234550	MQYRZRJCDRZJMO-UHFFFAOYSA-N	396.476	2.595	30	40	GFEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)C1CCCCC1	102403901	ACDHXTPSECZNOP-UOOAFGRTSA-N	392.546	2.864	30	40	GFEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cc([N+](=O)[O-])ccc3C)C2=O)c1	408533020	JBCHXFXWOJDHGJ-HNNXBMFYSA-N	396.359	2.513	30	40	GFEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cnccn1	2392385	YRSQNTSNCVFLMX-UHFFFAOYSA-N	388.403	2.930	30	40	GFEB	
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Br)c1)CC(=O)N2	4944233	LODGPHHVINMBNV-NSHDSACASA-N	390.262	2.732	30	40	GFEB	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@@H](C)CC[C@@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@H]1O	5752046	ZRZNJUXESFHSIO-OJDQVECXSA-N	378.509	2.885	30	40	GFEB	in-vitro
C=CCNc1nc(N2CCN(CC)CC2)nc2c1C(=O)C[C@H](c1ccco1)C2	9937891	JJFVRBYGSSUGNM-OAHLLOKOSA-N	381.480	2.722	30	40	GFEB	
O=C(O/N=C1\[C@@H](NS(=O)(=O)c2ccccc2)[C@H]2CC[C@@H]1C2)c1ccccc1	19681025	SFHXBSJRXGUTMZ-AQRLUDHBSA-N	384.457	2.976	30	40	GFEB	
C[C@@H](N)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	36619644	MARWYXXKTJKKSW-PXAZEXFGSA-N	381.388	2.520	30	40	GFEB	
CC(C)Cc1n[nH]c(/N=C(\O)CCN2C(=O)C[C@](C)(c3ccccc3)C2=O)n1	72404183	LBZVXANMQYECEG-HXUWFJFHSA-N	383.452	2.698	30	40	GFEB	
N#Cc1ccc(Cl)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccccc2F)C1=O	408535581	OEMCVZJWXWXKEV-GFCCVEGCSA-N	384.754	2.952	30	40	GFEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCC#N	409352852	FGARLWDOTIALGA-UHFFFAOYSA-N	384.779	2.549	30	40	GFEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1[C@H](C)C(=O)O	409358285	LEMOUGWJJNRWGU-CYBMUJFWSA-N	390.399	2.893	30	40	GFEB	
N#Cc1ccc(C(=O)N2CCC3(CC2)CC(=O)N(Cc2ccccc2)O3)cc1	1549167677	RATGEZPBHIZASC-UHFFFAOYSA-N	375.428	2.897	30	40	GFEB	
C=CCSc1nnc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)s1	9113876	IODDKXFZFXFEFS-UHFFFAOYSA-N	383.520	2.927	30	40	GFEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)o2)c1	4838475	RMAXJRQRUJTRPK-HGGZNEJTSA-N	390.395	2.874	30	40	GFEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCO)C2=O)cc1	4957308	AQDUEQJLGZIDSF-SLNYWTKHSA-N	399.472	2.648	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(CCCC)cc2)n(C)c1=O	12532166	HKSBDIIZQOWPSQ-UHFFFAOYSA-N	393.491	2.967	30	40	GFEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1	12941743	DOUMYWQPHDGHDB-UHFFFAOYSA-N	386.454	2.565	30	40	GFEB	
C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1cccc(C#N)c1	4462688	HQVQHIHGBGBJRY-LLVKDONJSA-N	381.413	2.786	30	40	GFEB	
O=C(Cc1cccs1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	5322439	BESUHZGBEDNJHJ-QDASYUEBSA-N	392.527	2.592	30	40	GFEB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1cccc(C#N)c1	7304006	TVWWIYWZOQBPRF-UHFFFAOYSA-N	397.378	2.836	30	40	GFEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1	16751806	OKLNXEXAZULSTJ-UHFFFAOYSA-N	396.881	2.598	30	40	GFEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1	19973879	UNDKJPJEBSGCAJ-LJQANCHMSA-N	395.459	2.620	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccccc2C)n(C)c1=O	4249515	TZTPWEATMVHOBR-AWEZNQCLSA-N	379.464	2.569	30	40	GFEB	
N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(Br)cs2)C1	225487017	LJHCXYJZWIXFNY-NSHDSACASA-N	393.266	2.856	30	40	GFEB	
N#Cc1ccnc(N2CCN(C(=O)Cc3csc(-c4ccccc4)n3)CC2)c1	30939993	SASONPYMYPIIAL-UHFFFAOYSA-N	389.484	2.968	30	40	GFEB	
CC1=C(C(N)=O)[C@H](c2ccc(C#N)cc2)N2NC(c3ccccc3Cl)=NC2=N1	940722	ADWKCAHDNSTOGZ-KRWDZBQOSA-N	390.834	2.649	30	40	GFEB	
C=CCNC(=O)[C@H](C)Sc1nnc([C@@H]2COc3ccccc3O2)n1CC=C	7172169	DLUGWPRKSCPCOQ-BBRMVZONSA-N	386.477	2.759	30	40	GFEB	
N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCC(=O)NCC(=O)O	8382659	HACHAZKCHXQUAA-UHFFFAOYSA-N	385.489	2.714	30	40	GFEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)c1cncnc1)Cc1ccccc1O2	12365583	DPYUDBUXZYMLTC-JOCHJYFZSA-N	378.476	2.922	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	33936346	KTYPRPUOVCQBAI-XNAIMREJSA-N	399.443	2.568	30	40	GFEB	
CO[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](COC(=O)c2ccccc2)O1	38261342	OHULVMOXKLLMJR-MSOLQXFVSA-N	382.368	2.525	30	40	GFEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)CC)CCO1	72389196	HKCPYCPRGDWGQS-QHCPKHFHSA-N	393.487	2.601	30	40	GFEB	
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1	105760049	VSSSNJIRDNUBDC-KNZXMQTDSA-N	378.457	2.990	30	40	GFEB	
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	408623505	RRIVDPHPCHIQLK-UHFFFAOYSA-N	388.489	2.578	30	40	GFEB	
CN(/N=C/c1ccc(Cl)cc1)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21	4360863	MWUFSXORZWJVCD-RQZCQDPDSA-N	378.797	2.663	30	40	GFEB	
CN(CCC#N)C(=O)COc1ccc(Br)cc1Br	4694400	ATRJJHQFVQEKNK-UHFFFAOYSA-N	376.048	2.962	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	5445227	GJXPINHGZJWLEW-GHNGSUTGSA-N	395.415	2.578	30	40	GFEB	
CN1C(=O)C(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)N(C)C1=O	5879201	IQSJXNLVLYRNOP-UHFFFAOYSA-N	398.422	2.995	30	40	GFEB	
Cc1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)on1	6852562	MTCWNMAPWOXQAU-UHFFFAOYSA-N	382.376	2.710	30	40	GFEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@@H](O)COc1ccc(CC#N)cc1)C2=O	13112587	QBYJVWUXKOZUGO-JLDZCNIISA-N	399.491	2.629	30	40	GFEB	
Cc1cc(=O)[nH]c(N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1	13302440	NBHNVCPYELMQGK-RGVLZGJSSA-N	393.359	2.652	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	34860766	VIQLOENCJXCSIU-QAPCUYQASA-N	376.412	2.940	30	40	GFEB	
N#Cc1ccccc1CS(=O)(=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1	42306630	QBQSAAVTKUIETE-UHFFFAOYSA-N	388.832	2.634	30	40	GFEB	
N#C[C@]1(CO)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242592165	OKGXCIGHOWCSKF-KSZLIROESA-N	391.832	2.511	30	40	GFEB	
CN1CC[C@@H](COCc2ccncc2)CC12CN(C(=O)c1cccc(C#N)c1)C2	306140450	UTYXBSJYQHVUKG-HXUWFJFHSA-N	390.487	2.706	30	40	GFEB	
N#C[C@@H](NC(=O)COc1ccc(C(N)=O)cc1)c1cccc(C(F)(F)F)c1	505965925	MAWPYTRNVLFAIU-OAHLLOKOSA-N	377.322	2.564	30	40	GFEB	
CN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21	1059682	HCBCRYWKMLWIBG-RQZCQDPDSA-N	394.250	2.570	30	40	GFEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)CCc1c(C)nc2ncnn2c1C	55891384	FZAAAEFWUGFNEJ-UHFFFAOYSA-N	379.464	2.897	30	40	GFEB	
Cc1cccc(NC(=O)CN2CCN(C(=O)c3cccc(C#N)c3)CC2)c1C	57451982	KURJPTLZMCDEKH-UHFFFAOYSA-N	376.460	2.572	30	40	GFEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1	106755666	UAMYGQDETFWOFQ-VBKFSLOCSA-N	385.445	2.638	30	40	GFEB	
Cc1nn(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c(=O)c(C#N)c1C	7385513	WULNDNPXHBUQNQ-IBGZPJMESA-N	396.447	2.838	30	40	GFEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199541	DCOSVRILDKMGGI-MEDUHNTESA-N	393.374	2.754	30	40	GFEB	
C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O	8724602	KXFMOKFXDCDKRG-FQEVSTJZSA-N	394.431	2.542	30	40	GFEB	
C[C@H](CC#N)Sc1ccccc1NC(=O)CN(C)CC(=O)NC(C)(C)C	95953632	GAPUARMKHRHYTM-CQSZACIVSA-N	376.526	2.866	30	40	GFEB	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CS	1569996995	YWDBSCORAARPPF-UUHAENJBSA-N	378.534	2.719	30	40	GFEB	
C=CCn1c(SCCOc2ccc(C)cc2)nnc1[C@H]1CCS(=O)(=O)C1	21999350	WSYKJPYHGHAGAA-HNNXBMFYSA-N	393.534	2.846	30	40	GFEB	
N#Cc1ccsc1NC(=O)CCN1CCN(Cc2ccc3c(c2)CCO3)CC1	22789272	MFGWKSMCDJCNRY-UHFFFAOYSA-N	396.516	2.701	30	40	GFEB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O	2619026	KKRFVEIPUJPUJZ-IBGZPJMESA-N	382.807	2.617	30	40	GFEB	
COc1ccc(CN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1	2729235	ZJYPSOFQGKUIRG-BWORXHKJSA-N	387.436	2.841	30	40	GFEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9360514	FSAUYWFXHTZEEI-LJQANCHMSA-N	399.443	2.990	30	40	GFEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1	20232459	LZLJTJXHZBADCA-IBGZPJMESA-N	395.459	2.620	30	40	GFEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@](C)(c3ccco3)C2=O)c1C#N	23492422	FXZKURDRZDYMLH-HXUWFJFHSA-N	375.388	2.613	30	40	GFEB	
CN(Cc1nc2ccccc2s1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1	40144273	KCAFMBSOEVPCQT-UHFFFAOYSA-N	399.497	2.741	30	40	GFEB	
Cn1c(Nc2ccc(NCc3ccccc3)c(Cl)c2)c(C#N)c(=O)n(C)c1=O	57996715	NLUCZFVTVOEKHQ-UHFFFAOYSA-N	395.850	2.965	30	40	GFEB	
C#CCn1/c(=N\C(=O)Cn2c(=O)oc3ccccc32)sc2cc(C)ccc21	100875944	AFWOXUSZENRJAV-XUTLUUPISA-N	377.425	2.680	30	40	GFEB	
COc1cc(Cl)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1OC	408588346	JAUIFFNXRYQKRZ-HBJHYJNTSA-N	386.835	2.744	30	40	GFEB	
C=CCOc1cccc([C@H]2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)c1	12506958	VWLDHIORUBQXEH-IBGZPJMESA-N	391.431	2.859	30	40	GFEB	
C[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)N[C@@H]1CCCC[C@@H]1C	109014222	XEZIRNCNENAMGE-TXPKVOOTSA-N	398.507	2.796	30	40	GFEB	
CCCCCCn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	4729657	TXKOJROBPBNJSA-OEAKJJBVSA-N	382.468	2.840	30	40	GFEB	
N#C[C@]1(c2nnc3n2CCCCC3)Cc2cc([N+](=O)[O-])ccc2N2CCC[C@H]21	8718031	XUYOWHYLTJFPPG-FXAWDEMLSA-N	378.436	2.899	30	40	GFEB	
CC(=O)Nc1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408758040	FXSJHGJXSAZILR-BYINCCNUSA-N	394.456	2.720	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)cc1	222834054	ZSZBYGBLYQVTER-UHFFFAOYSA-N	392.452	2.791	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2C1=O	12996626	WXRRRRCNXYYHPF-IBGZPJMESA-N	377.444	2.501	30	40	GFEB	
N#CCCCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	17083377	DCYMMBQRAPPYHW-FQEVSTJZSA-N	379.372	2.706	30	40	GFEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccccc1	102494652	BAMQKOALNWOEKD-LFVOPCPISA-N	379.460	2.845	30	40	GFEB	
N#Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1	103526920	NYWHQALDXIKBLQ-MPGHIAIKSA-N	389.333	2.662	30	40	GFEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2nc(C)cs2)cc1	3212730	CZWIEDCATPCICX-HNNXBMFYSA-N	377.491	2.972	30	40	GFEB	
Oc1c(Br)cc(/C=N/n2cn[nH]c2=S)c(O)c1Br	5459265	LQYMLHDJUGHEAH-XNJYKOPJSA-N	394.048	2.759	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1	5445184	QQTRTHCRPWLWBU-LFVOPCPISA-N	398.434	2.818	30	40	GFEB	
N#CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c2ccccc21	408550555	HYYIXFOKUGOBJP-GZTJUZNOSA-N	394.456	2.824	30	40	GFEB	
N#C[C@]1(N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218213252	JYJPZUXQTQVZKS-HRCADAONSA-N	377.263	2.610	30	40	GFEB	
COc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C#N)C(=O)O)cc1	218117045	MTSVWAYKMODKHD-JZXOWHBKSA-N	391.832	2.883	30	40	GFEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634134	VNNUSQVNKMRRBE-WXRSUEGYSA-N	386.926	2.988	30	40	GFEB	
C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCO)CC1	20390619	MVLYUVXPFZKYRA-UHFFFAOYSA-N	389.503	2.901	30	40	GFEB	
C=CCn1c(SCC(=O)c2ccc(C)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	24509106	LEYXSFYHBISHPU-OAHLLOKOSA-N	391.518	2.650	30	40	GFEB	
CN(C)c1cc[n+](CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1	4950102	MPFAGJYFQGKAJH-UHFFFAOYSA-N	388.241	2.792	30	40	GFEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1	103978063	NBDVREVWYALKIA-LFVOPCPISA-N	397.427	2.859	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccccc2)N2NN=NC2=N1	4753890	SCVYXLGCJAQXGM-INIZCTEOSA-N	379.351	2.734	30	40	GFEB	
C[C@@H](OC[C@@H]1CCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	69284055	FCSVRZGTVFGZSB-MNOVXSKESA-N	392.271	2.678	30	40	GFEB	
COc1ccc([C@@H]2CC(=O)C=C(NNS(=O)(=O)c3ccc(C)cc3)C2)cc1	8686544	GDQWPEOTXRJNRV-INIZCTEOSA-N	386.473	2.817	30	40	GFEB	
N#CCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc2c1=O	52873046	FLZDMUAMXWCHFB-UHFFFAOYSA-N	393.878	2.896	30	40	GFEB	
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)nc2O)cc1	24747991	KMISMPTXPHMJTQ-UHFFFAOYSA-N	393.428	2.855	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCN(Cc2ccsc2)CC1	36686536	VEOBDASTQIAYDL-UHFFFAOYSA-N	385.489	2.742	30	40	GFEB	
COc1cc(/C=C2/CS(=O)(=O)c3c(F)cccc3C2=O)cc(OC)c1OC	96925152	KLNDIWNUGDZRDP-GHXNOFRVSA-N	392.404	2.905	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1Br	100181784	MBOJTMSKDIDBCS-XXERPSFLSA-N	389.249	2.989	30	40	GFEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	5576859	MQDWRRKLSGTPRN-LFVOPCPISA-N	398.434	2.818	30	40	GFEB	
Cc1cc(C)n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2n1	6326028	UREHHSHLSPGPNE-UHFFFAOYSA-N	384.490	2.894	30	40	GFEB	
Cc1oc(C)c(S(=O)(=O)N(C)C)c1C(=O)Nc1ccc(Cl)cc1C#N	38489401	GBFPOLQREFDQSX-UHFFFAOYSA-N	381.841	2.924	30	40	GFEB	
COc1cc(/C(O)=N/S(=O)(=O)c2cccc(C#N)c2)cc(Cl)c1OC	48598483	PJSGLDHBSDLSIA-UHFFFAOYSA-N	380.809	2.922	30	40	GFEB	
CCCCc1nc(N2CCN(CCOC)CC2)c(C#N)c2c1COC(C)(C)C2	95480062	UABKQDQLRVOVJW-UHFFFAOYSA-N	386.540	2.916	30	40	GFEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1	102930485	XREGWRJQRNLUAU-HVESIFNPSA-N	385.851	2.718	30	40	GFEB	
CCOc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1	408532721	IVJYRJFVIIDUIY-QGZVFWFLSA-N	381.388	2.695	30	40	GFEB	
CC(C)(C)c1cn2nc(OC[C@H]3CCN(c4nccc(C#N)n4)C3)ccc2n1	2087029130	OVFOCBIKBXCZTN-AWEZNQCLSA-N	377.452	2.594	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)cc1	1480924	ZXFMOMORCJXBPO-INIZCTEOSA-N	377.356	2.861	30	40	GFEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1	101309614	LBYAGFCDGPENPK-UURFPAIPSA-N	390.530	2.586	30	40	GFEB	
CCCCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1	409411506	IAWHVDCZVBNXOT-UHFFFAOYSA-N	381.432	2.932	30	40	GFEB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1ccccc1C#N	15342205	CTCVCTWBYKTRSY-SFHVURJKSA-N	390.436	2.744	30	40	GFEB	
C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(OC)cc3)nn2c1=O	16732808	OWFWVBHFXHHSJT-AQTBWJFISA-N	391.452	2.939	30	40	GFEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)o1	71288569	XTEXFWAXAZLZAG-UHFFFAOYSA-N	386.433	2.711	30	40	GFEB	
C=CCOc1ccc(Br)cc1/C=C\c1nc(O)[nH]c(=O)c1[N+](=O)[O-]	33461920	LNYXKEYBPJLEHR-HYXAFXHYSA-N	394.181	2.881	30	40	GFEB	
COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H]1Cc1ccccc1	593527362	REKKQOYDMZDILA-QGZVFWFLSA-N	384.457	2.741	30	40	GFEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccsc1)n1cccn1	618255382	BWOBNIRJMBATMA-INIZCTEOSA-N	399.863	2.814	30	40	GFEB	
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	3359469	OOFRPZKLGDXLJI-UHFFFAOYSA-N	387.436	2.737	30	40	GFEB	
C=CCNc1nnc(SCC(=O)c2ccc(CCNC(C)=O)s2)s1	8943169	YGRSEDSXCKODTK-UHFFFAOYSA-N	382.536	2.851	30	40	GFEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	13728190	YTIRZNSFNLTIEF-SFHVURJKSA-N	382.464	2.557	30	40	GFEB	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1CC(=O)N1CCCS/C1=N\c1ccccc1	16050360	OCVICORQSVGZLE-ICZFLMCXSA-N	385.489	2.815	30	40	GFEB	
C=CCN1CCN(C(=O)[C@@H]2CN(CC3CC3)[C@H]3c4cc(F)ccc4OC[C@@H]23)CC1	1772595738	KWPUJUSIIRFYTB-URVUXULASA-N	399.510	2.547	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@H](c2ccccc2)N=C2N=NN[C@H]21	2503893	WXVKFKNNYIHGFT-IRXDYDNUSA-N	378.363	2.970	30	40	GFEB	
C=C[C@H](C)n1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)cn23)n(C)c1=O	5076221	GOXMSJBZENAMIZ-NSHDSACASA-N	383.839	2.847	30	40	GFEB	
COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1	6786559	WHKWAXMBHASDMD-UHFFFAOYSA-N	385.445	2.604	30	40	GFEB	
Cc1ccc2c(c1Br)C(=Nn1c(C)cc(C)c(C#N)c1=O)C(=O)N2	8320410	AMDWDLXRFWNYNF-UHFFFAOYSA-N	385.221	2.612	30	40	GFEB	
C#CCNC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1	11220342	UBVVPFHRDSTMDZ-MRXNPFEDSA-N	383.521	2.656	30	40	GFEB	
C#CCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1	58016919	IILKWTXWULIHKI-LJQANCHMSA-N	376.456	2.719	30	40	GFEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102934836	GSSMFZGFAAQQHS-YDJIHCHBSA-N	394.471	2.987	30	40	GFEB	
COc1cccc2cc(C(=O)N3CCC[C@@H](Oc4nccnc4C#N)C3)oc12	225479394	YJKAEYNWCJQXTO-CQSZACIVSA-N	378.388	2.787	30	40	GFEB	
COc1ccc(CCNC(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)cc1	575611691	GCCKLUHVZJLOSW-LJQANCHMSA-N	380.448	2.757	30	40	GFEB	
COC(=O)CSCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1	22187393	TZVAQLJVGQMHCO-UHFFFAOYSA-N	375.425	2.950	30	40	GFEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)cc1	12936799	JVAKXVSQMRSYON-AWEZNQCLSA-N	376.888	2.941	30	40	GFEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCSCc2cccs2)cc1	14248225	GOMUXBPAQRFUQW-UHFFFAOYSA-N	396.559	2.876	30	40	GFEB	
Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)Nc1ccc(C2(C#N)CC2)cc1	225879886	FAXIXMIBEZXCKM-UHFFFAOYSA-N	390.490	2.655	30	40	GFEB	
O=C(CN1CCOCC1)NC1(C#Cc2cnc3ccccc3c2)CCCCC1	19376253	DIGVBQOIPLWPKB-UHFFFAOYSA-N	377.488	2.738	30	40	GFEB	
Cc1nc(I)c(C#N)c(C)c1I	1857779520	FRPQPSHWRXEFIN-UHFFFAOYSA-N	383.958	2.779	30	40	GFEB	
C=CCN1C(=O)CCC12CCC(NC(=O)COc1cc(F)ccc1F)CC2	2055819436	SZGZJPPXGQYYGS-UHFFFAOYSA-N	378.419	2.950	30	40	GFEB	
COC1(OC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(OCc4ccccc4)cc3)[C@@]12C#N	103010384	ZHHDGKXVWDXDGN-HLAWJBBLSA-N	388.427	2.700	30	40	GFEB	
O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc2c(c1)OCCO2	3187043	UURZTHQYEKQVBA-UHFFFAOYSA-O	389.431	2.558	30	40	GFEB	
COc1cccc([C@H](NC(=O)CNc2ccc(C#N)cc2)c2nccn2C)c1	58159972	OQLKNPHDPZTNAE-FQEVSTJZSA-N	375.432	2.618	30	40	GFEB	
C=CCNC(=O)c1ccc(NC(=O)N(C[C@@H]2CCCO2)C[C@@H]2CCCO2)cc1	48344036	XFERFZXCUMXSLT-OALUTQOASA-N	387.480	2.794	30	40	GFEB	
Oc1ccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc1O	5596015	RMGDRNOREZQPFH-VXLYETTFSA-N	378.417	2.917	30	40	GFEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(O)c1)OC	5799972	CATRHJGBDZPSDV-GOSISDBHSA-N	383.400	2.589	30	40	GFEB	
COc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)cc1Cl	6809417	MOBGBADQMBTBFG-UHFFFAOYSA-N	392.802	2.841	30	40	GFEB	
CCNC(=S)N/N=C\c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1	409203554	YAQKULIGYNDJNZ-UUYOSTAYSA-N	398.488	2.608	30	40	GFEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)CSCc4ccccc4)C[C@@H]3C2)nc1	1888881956	YFQGYQLVDCQTCL-OALUTQOASA-N	378.501	2.781	30	40	GFEB	
CCc1cc(N2CCN(c3nc4sccn4c3C#N)CC2)nc(C2CC2)n1	1888904225	BGLSDCMNSOLSMV-UHFFFAOYSA-N	379.493	2.824	30	40	GFEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1	19138396	LJCVXXOCXMFGMI-AUUYWEPGSA-N	381.428	2.963	30	40	GFEB	
COc1cc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C)nn32)cc(OC)c1OC	22608133	WXJVNQBFBWHLHM-YPMLDQLKSA-N	384.436	2.880	30	40	GFEB	
COC(=O)CSc1nnc(COc2ccc(C#N)cc2)n1-c1ccccc1	887870	TWBTXYKZCAMBOE-UHFFFAOYSA-N	380.429	2.983	30	40	GFEB	
O=C(Cc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35355177	UXJRLLBNDAXYMP-UHFFFAOYSA-N	396.472	2.820	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1	101299925	RJKGYQQLAYFKFC-RGEMVIMISA-N	395.550	2.544	30	40	GFEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OCC	4593061	VLDPVPUCONYCIN-YRNVUSSQSA-N	380.853	2.560	30	40	GFEB	
C=CCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12	604404029	ILPYETHAYUPRMG-HXUWFJFHSA-N	375.428	2.884	30	40	GFEB	biogenic
C=C[C@@H]1OCC[C@H]1CNC(=O)N1CCOc2cc(Br)ccc2C1	661336040	HAMOFLFNMCLANC-WFASDCNBSA-N	381.270	2.944	30	40	GFEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4)c(-c4ccccc4)cn23)n(C)c1=O	4304033	RYMGNICNNLFDJQ-UHFFFAOYSA-N	397.438	2.992	30	40	GFEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cccc3cn[nH]c23)CC1	40080524	QTJPTBHFGUWJRO-UHFFFAOYSA-N	388.387	2.645	30	40	GFEB	
COc1cccc(-n2ccnc2SCc2cc(O)n3ncc(C#N)c3n2)c1	40114270	ZTZGNLMELPCZDW-UHFFFAOYSA-N	378.417	2.793	30	40	GFEB	
N#Cc1ccc(COC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1	6551015	UZULMRNPSOQRLZ-UHFFFAOYSA-N	381.344	2.898	30	40	GFEB	
Cc1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)Nc3sccc3C#N)CC2=O)cc1	7837803	BTQONGMBTRCIOS-UKRRQHHQSA-N	397.456	2.852	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccccc1	13161471	XILHZLOMUXNNPF-IBGZPJMESA-N	388.427	2.947	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1	19582762	RVXKCIAFFZLEFI-QGZVFWFLSA-N	386.473	2.897	30	40	GFEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c1	20219609	GJQBCINFKDRJJZ-IBGZPJMESA-N	398.434	2.974	30	40	GFEB	
N#Cc1cccc(S(=O)(=O)/N=C(\O)c2cc(Cl)c3c(c2)OCCO3)c1	48598831	XIMJQYYMSGBLGC-UHFFFAOYSA-N	378.793	2.676	30	40	GFEB	
C=CCN1C(=O)C(=O)N(Cc2csc(Cc3ccc(Cl)cc3)n2)C1=O	58202873	AEWKJUUJXJTWCQ-UHFFFAOYSA-N	375.837	2.864	30	40	GFEB	
N#Cc1nccnc1N1CCC(CNC(=O)c2nc3ccccc3s2)CC1	206602405	PSRRMIRQJPABGW-UHFFFAOYSA-N	378.461	2.604	30	40	GFEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1/C=N/Cc1ccco1	408529257	CNYXUXUFZDZTSS-FCQRQVBFSA-N	379.294	2.768	30	40	GFEB	
Cn1ccnc1CN1CCC(c2csc(=Nc3ccc(C#N)nc3)[nH]2)CC1	585295392	XWIOHLLRZJDTOX-UHFFFAOYSA-N	379.493	2.688	30	40	GFEB	
COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1	7882773	HXASQMZTVNYLAT-LLVKDONJSA-N	376.265	2.556	30	40	GFEB	
CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	44840701	XYKKZTOHTXJSGT-CQSZACIVSA-N	376.416	2.645	30	40	GFEB	
COC(=O)c1ccc(C(=O)OC)c(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1	44842564	CMWKVQLMDDHAKY-BQYQJAHWSA-N	383.356	2.797	30	40	GFEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1	48333113	NKBUEGVQMGUJCT-UHFFFAOYSA-N	375.432	2.796	30	40	GFEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3ccco3)c(OC)c2)C1=O	3528341	IWIGZRCHLKWHNT-ATASCALFSA-N	385.376	2.562	30	40	GFEB	
CC[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409406418	JUPIMFILFMJMGQ-HHDFAXHISA-N	383.404	2.913	30	40	GFEB	
N#C[C@]1(N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	242543367	JYJPZUXQTQVZKS-XHSDSOJGSA-N	377.263	2.610	30	40	GFEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	16515469	AWLWFRHRNPGOEN-HNNXBMFYSA-N	379.420	2.616	30	40	GFEB	
CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	16741128	UDFZJDRDMSZGEH-FFCCVRBZSA-N	396.534	2.877	30	40	GFEB	
N/C(COc1ccc([N+](=O)[O-])cc1)=N\OC(=O)c1cc(Cl)cnc1Cl	4280869	REFJIAZCDAFMBR-UHFFFAOYSA-N	385.163	2.805	30	40	GFEB	
COc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3cccc(C#N)c3)n2)cc1	15674679	JPJOOEZWGZCGJX-MJGOQNOKSA-N	376.416	2.925	30	40	GFEB	biogenic,in-vitro
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3N3CCCC3=O)CC2)cc1	24602312	YYBSWQMRDSHSTF-UHFFFAOYSA-N	388.471	2.643	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1	33936376	MFSLNGSLIJGFAN-PUECVXPYSA-N	383.444	2.863	30	40	GFEB	
C[C@@H](/C(O)=N/S(=O)(=O)/C=C/c1ccccc1)S(=O)(=O)c1ccc(F)cc1	54426971	MZBQTWWJFAYMKJ-YLSINNKHSA-N	397.449	2.945	30	40	GFEB	
CCCCCCCCCCCCNC(=O)C(=O)NCCCN1CCOCC1	100999098	WWRVGVGPMMISLV-UHFFFAOYSA-N	383.577	2.862	30	40	GFEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccc(C)c(Cl)c3)c2=O)cc1	101581513	LALDQSFUIQKYEV-UFFVCSGVSA-N	385.807	2.952	30	40	GFEB	
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(Cl)c1O	226346248	KNXNPAMPTIIXOG-ZPBDGXNYSA-N	386.835	2.831	30	40	GFEB	
CCOc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OCC(N)=O	6960708	XYHDMYUFFHUSEY-AUEPDCJTSA-N	398.488	2.621	30	40	GFEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1\C[C@H]2C=CC[C@@H]12	7932488	WRWBGCBVPYSDAY-BUONULKZSA-N	378.454	2.989	30	40	GFEB	
CCOC(=O)/C(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)=C(\C)N	100159154	GSCIBHZADSBGQA-UKTHLTGXSA-N	381.841	2.847	30	40	GFEB	
N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4680655	PUOGIGKZXLDHFK-UHFFFAOYSA-N	378.728	2.828	30	40	GFEB	
COc1cc(OC)c(OC)cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1	5526575	XZMKMXMFJRGAQA-VCHYOVAHSA-N	384.841	2.678	30	40	GFEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1	4948189	WUHMIDVBISFMBC-REZTVBANSA-N	389.220	2.995	30	40	GFEB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)NC1(C#N)CCCC1	8151902	KGACZRICTBTLBN-UHFFFAOYSA-N	382.386	2.528	30	40	GFEB	
Cn1c(Oc2ccccc2/N=C/c2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O	18207943	PTWBBZHOBIAJMM-UDWIEESQSA-N	380.360	2.535	30	40	GFEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCC#N)C2=O)cc1C	408812688	PIXBYJIYGJLXCW-SFQUDFHCSA-N	375.384	2.872	30	40	GFEB	
COc1ccc(/N=C2/S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2C)cc1	83309931	BVVKVMPJQCULKW-XGIGFIBQSA-N	383.473	2.963	30	40	GFEB	
COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1Br	15223931	MBOJTMSKDIDBCS-GCMOPLFSSA-N	389.249	2.989	30	40	GFEB	
C[C@@](O)(CNC(=O)C(=O)Nc1ccccc1C#N)c1cc2ccccc2s1	217517905	MJCUFVXBWJWSKC-HXUWFJFHSA-N	379.441	2.735	30	40	GFEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nnc(-c3ccco3)o2)CC1	23075571	DPTYIKQUMFJZNK-UHFFFAOYSA-N	392.375	2.771	30	40	GFEB	
CCN1C(C(=O)c2ccccc2)=C(N2CCOCC2)c2ccccc2S1(=O)=O	2293303	VIFFXRHJLLSDRH-UHFFFAOYSA-N	398.484	2.595	30	40	GFEB	
Cc1nn(-c2ccccc2)c(Cn2c(S(C)(=O)=O)nc3ccccc32)c1C#N	10721530	LEOXMBPABYAVEJ-UHFFFAOYSA-N	391.456	2.854	30	40	GFEB	
O=C(O)CCNS(=O)(=O)c1cccc(C(=O)/C=C/c2ccc(F)c(F)c2)c1	12798044	HFCJRDIHCMORAT-FNORWQNLSA-N	395.383	2.614	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1	3358411	SBTJONSKNLTINF-UHFFFAOYSA-N	377.853	2.849	30	40	GFEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1	5408702	FAXODOKXPZFNHB-HVESIFNPSA-N	386.473	2.740	30	40	GFEB	
CCOC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)ccc1N1CCOCC1	4711570	ZVXRXGYCLYHFCJ-UHFFFAOYSA-N	397.406	2.963	30	40	GFEB	
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1	15981271	HIUVQLZUVGDGJU-KBPBESRZSA-N	389.521	2.958	30	40	GFEB	
Cc1cc(N2CCCC2)nc(N2CCN(c3ncc(C#N)cc3Cl)CC2)n1	1889116290	RCFBLBOAOHXSDY-UHFFFAOYSA-N	383.887	2.632	30	40	GFEB	
N#Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2	100479395	WRALYSMFIKFFEE-NTEUORMPSA-N	396.428	2.666	30	40	GFEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)[C@@H](C#N)C(=O)N3)cc1	21005791	KGFZQAXZKULVJQ-CVEARBPZSA-N	387.399	2.746	30	40	GFEB	
COC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C2=C1C(=O)c1ccccc1C2=O	1647320	HTFWVGJGXBDMIG-UHFFFAOYSA-N	390.391	2.716	30	40	GFEB	
Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(c2cc(C#N)ccn2)CC1	12917850	DMKNNKQJYGXEJN-UHFFFAOYSA-N	394.523	2.704	30	40	GFEB	
C#CCOc1ccc(NC(=O)C(=O)N2CCC[C@@H]2Cn2ccnc2C(C)C)cc1	72286693	FHFKQSSQZVIFMK-GOSISDBHSA-N	394.475	2.648	30	40	GFEB	
Fc1cnc(NN=Cc2ccc(Br)cc2)nc1N1CCOCC1	408730434	QVCJQLBRQNXCCW-UHFFFAOYSA-N	380.221	2.661	30	40	GFEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	408798005	DHKNECZPHDQBBT-LFIBNONCSA-N	393.355	2.826	30	40	GFEB	
CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	18966970	DECMNZQPLYIMEY-UHFFFAOYSA-N	384.465	2.960	30	40	GFEB	
COc1ccc2c(=O)n(CC3CCN(c4ncccc4C#N)CC3)cnc2c1	1889179243	UUAXFBOBZPSPFB-UHFFFAOYSA-N	375.432	2.588	30	40	GFEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1	4199593	UONGFPAZVXPFLR-FYJGNVAPSA-N	392.423	2.904	30	40	GFEB	
COCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc([N+](=O)[O-])ccc21	100872680	BBDNTTZHMQRFKC-ZZEZOPTASA-N	382.401	2.870	30	40	GFEB	
N#Cc1ccc(NC(=O)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1	30539242	ZKRRVDNBBNVGMA-UHFFFAOYSA-N	379.420	2.617	30	40	GFEB	
COc1cc2c(cc1OC)[C@@H]1C/C(=N/NC(N)=S)[C@H](CC(C)C)CN1CC2	100168500	LCJCCSFHARYNRK-YFFDSABZSA-N	390.553	2.858	30	40	GFEB	
N#CCCN(C(=O)CN1CCN(Cc2ccco2)CC1)c1cccc(Cl)c1	22810793	NNDJBEKNAAQBFB-UHFFFAOYSA-N	386.883	2.997	30	40	GFEB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CCN(C3CCCCC3)CC1)C2=O	100706151	OFYIZRQERTTYDL-RDPSFJRHSA-N	399.579	2.751	30	40	GFEB	
C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)c1	408935594	IAKOJXZOUKNBOE-RGEXLXHISA-N	390.395	2.764	30	40	GFEB	
O=[N+]([O-])c1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(O)c([N+](=O)[O-])c1	409034072	HAJLPPKTWNPAAJ-ZUWFHJRGSA-N	394.159	2.923	30	40	GFEB	
COc1ccccc1N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1	57363877	WULIYEQHLFOGKA-UHFFFAOYSA-N	384.867	2.981	30	40	GFEB	
C=CC/N=c1/sc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc(=O)n1CC=C	15306332	QNZRGWJPPCDFNO-QZQOTICOSA-N	399.472	2.612	30	40	GFEB	
CC(C)(C)OC(=O)N(CCCNS(=O)(=O)c1ccccc1C#N)C1CC1	32927606	VGIPFYQGTRHZBX-UHFFFAOYSA-N	379.482	2.626	30	40	GFEB	
C=CCn1c(O)c(C(=O)NCC[N+](CC)(CC)CC=C)c(=O)c2ccccc21	6821538	VKLFDJXKCVPDBS-UHFFFAOYSA-O	384.500	2.666	30	40	GFEB	
C=CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC	59139779	JGLGMJIDBONQCG-UHFFFAOYSA-N	394.880	2.902	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nc(-c4cccs4)no3)cc2C1=O	7048944	MWDLBQGLJGXMNV-UHFFFAOYSA-N	395.396	2.937	30	40	GFEB	
C[C@H](On1nnc2ccc(C(F)(F)F)cc21)C(=O)Nc1ccc(C#N)cc1	7975336	QPHORCSYAFOAOU-JTQLQIEISA-N	375.310	2.778	30	40	GFEB	
O=S(=O)(N=C1NCN(Cc2ccc(Cl)cc2)CN1)c1ccc(Cl)cc1	30874852	FLGVWMXRZVIONX-UHFFFAOYSA-N	399.303	2.648	30	40	GFEB	
COc1cc(C#N)ccc1OCc1cc(=O)n2cc(Br)ccc2n1	15354885	UWMGPIACHLISIP-UHFFFAOYSA-N	386.205	2.916	30	40	GFEB	
CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCC)C1	169292957	WJHMSNNJLVHLAU-CABCVRRESA-N	396.447	2.580	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C)c(Cl)c4)c(C)cn23)n(C)c1=O	5251777	NDFCULGFCFWVPF-UHFFFAOYSA-N	397.866	2.985	30	40	GFEB	
COc1ccc([C@@H]2CC([C@@H]3C(=O)C=C(C)O[C@H]3O)=NCCS2)c(OC)c1	83433928	AXHSBBOPXTTZRS-IPMKNSEASA-N	377.462	2.761	30	40	GFEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1cccs1	102528997	JBFAFONVOREOOZ-HVESIFNPSA-N	394.456	2.852	30	40	GFEB	
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1C	10339303	CDJGBZMQWCIILN-KRWDZBQOSA-N	394.471	2.594	30	40	GFEB	
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)Cn3cnc4ccccc43)c2c1C#N	4384555	VTSDHLYCLTZFLS-INIZCTEOSA-N	397.438	2.845	30	40	GFEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)NC2(c3ccc(F)cc3)CCC2)cc1	65564276	RFBVRRWUNFJZEW-UHFFFAOYSA-N	386.448	2.808	30	40	GFEB	
CN(C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)c1cc(F)cc(F)c1	65975209	OMVDNANCHZINGQ-UHFFFAOYSA-N	379.432	2.589	30	40	GFEB	
COc1ccc(CN(C)CC(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC	14920162	PFIDIZSJTNQWCR-UHFFFAOYSA-N	389.496	2.829	30	40	GFEB	
COc1cc(CNC(=O)COc2ccc(C#N)cc2Cl)cc(OC)c1OC	7858072	YRNHOWYVYTXBMR-UHFFFAOYSA-N	390.823	2.933	30	40	GFEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(C)cc2)cc1)S(C)(=O)=O	218390101	RBEOZQYOEJSXPB-UHFFFAOYSA-N	388.489	2.756	30	40	GFEB	
CCOc1ccc(NCCOc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)C	12527248	MNKUSKOMAURCPY-UHFFFAOYSA-N	389.477	2.698	30	40	GFEB	
C#CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cccc(OC)c21	2715704	LMQZPTPJVDAMSE-MRCUWXFGSA-N	380.425	2.857	30	40	GFEB	
CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(C(=O)NC2CC2)c1	10637656	PQPRKVJMUMIOGB-UHFFFAOYSA-N	379.416	2.867	30	40	GFEB	
C[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)Nc1sccc1C#N	25056761	XCJMPRFHEJCYAR-ZFWWWQNUSA-N	398.488	2.968	30	40	GFEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](c1ccco1)N1CCCCC1	32819063	QBRNVEKKJUPSOT-LJQANCHMSA-N	396.491	2.732	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	36638526	VNNUSQVNKMRRBE-PAQRIORXSA-N	386.926	2.988	30	40	GFEB	
CCCCCCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C	96021427	UELUAKPYWQPBPE-UHFFFAOYSA-N	389.544	2.636	30	40	GFEB	
COc1ccc(C(=O)NN2CC(=O)/C(=C3/Sc4ccccc4N3C)C2=N)cc1	334157781	DLHGZXOCDLVWQZ-UGVRWAJRSA-N	394.456	2.656	30	40	GFEB	
CCOc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OCC(N)=O	409211253	IITWQNGQOWOSHI-GZTJUZNOSA-N	397.456	2.841	30	40	GFEB	
C=C[C@H]1OCC[C@@H]1CNC(=O)N1CCOc2cc(Br)ccc2C1	1615549823	HAMOFLFNMCLANC-IUODEOHRSA-N	381.270	2.944	30	40	GFEB	
CC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1	14231980	YEAJRRWWDFXCIQ-ZDUSSCGKSA-N	393.399	2.925	30	40	GFEB	
COc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4cc(C)ccc4nc32)cc1Cl	6809419	UOSWYVYWVJNACA-UHFFFAOYSA-N	392.802	2.841	30	40	GFEB	
N#Cc1ccnc(N2CCC(COc3ccc4nc(C5CC5)cn4n3)CC2)n1	1888888394	OVBMHQKMZHYTGU-UHFFFAOYSA-N	375.436	2.564	30	40	GFEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2)CC1=O	33320892	PTJMHMSUDBINNV-QZTJIDSGSA-N	391.471	2.978	30	40	GFEB	
Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)n(-c2ccc([N+](=O)[O-])cc2)n1	57722144	UKNQCTZPSOGXHW-UHFFFAOYSA-N	383.389	2.761	30	40	GFEB	
C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1	107640367	MNMIKDNSAKCPHX-WJDWOHSUSA-N	382.372	2.724	30	40	GFEB	
COc1ccc(C(=O)OCC#N)cc1S(=O)(=O)N1CCCc2ccccc21	2646243	RUPOWXXXQUSTNY-UHFFFAOYSA-N	386.429	2.517	30	40	GFEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)N[C@H](C)c1ccccc1	39591053	SLVWQIVGVIDKRR-CABCVRRESA-N	379.416	2.961	30	40	GFEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cs1	14070988	DUFZJZIBCMEOBF-LLVKDONJSA-N	388.449	2.883	30	40	GFEB	
CCOC(=O)C1=C(CSc2nc(C)c(C)c(C)c2C#N)NC(=O)N[C@H]1CC	7060055	ULWLAYQSLJGYEZ-AWEZNQCLSA-N	388.493	2.879	30	40	GFEB	
CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Cl)cc1	226048607	IUSWFDFIKBHQBT-UHFFFAOYSA-N	377.853	2.861	30	40	GFEB	
CCc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccccc1	40387897	WMTAYECXZNFTOZ-MRXNPFEDSA-N	394.456	2.829	30	40	GFEB	
N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCN(c2ccccc2F)CC1	256047647	NTGXZVFZIJAFTK-UHFFFAOYSA-N	393.382	2.513	30	40	GFEB	
C#CC[C@H](NC(=O)CCc1ncc(-c2ccc(Cl)cc2Cl)o1)C(N)=O	89261421	HQOJIQDEOLCEGS-ZDUSSCGKSA-N	380.231	2.574	30	40	GFEB	
C=CCN1C(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2C1=O	12996628	WXRRRRCNXYYHPF-LJQANCHMSA-N	377.444	2.501	30	40	GFEB	
CC(C)C[C@H](C(=O)OCc1ccc(C#N)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	13985405	BWLQURAEKUFYPV-GBESFXJTSA-N	380.444	2.967	30	40	GFEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(C(=O)O)cc2)cc1OC	20113525	PDMQOJQHAOIIAI-GOSISDBHSA-N	397.383	2.891	30	40	GFEB	biogenic
N#Cc1c(F)cccc1N1CCN(Cc2csc(-c3ncccn3)n2)CC1	51180215	PAYLMOFJGNICPG-UHFFFAOYSA-N	380.452	2.933	30	40	GFEB	
Cc1nc(OCC(=O)NCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2	32074013	WSHJVDCRLZHTGO-UHFFFAOYSA-N	379.460	2.851	30	40	GFEB	
COc1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	1834248	XQBVKQBPRQINMH-SFHVURJKSA-O	385.440	2.745	30	40	GFEB	biogenic
Cc1ccc([C@@H]2C[C@H]2/C(O)=N/S(=O)(=O)c2ccc(F)c(C(N)=O)c2)s1	79053152	DZGMETZFTYNTKL-GHMZBOCLSA-N	382.438	2.743	30	40	GFEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21	101303356	MZPQVUDXPLRXSP-HJUNTIBCSA-N	384.910	2.660	30	40	GFEB	
C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCc1ccc(OC)cc1	217437922	JETVDZODSRVYKY-UHFFFAOYSA-N	390.461	2.512	30	40	GFEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1	35877246	OCLCMGPKNRRGGC-SEHCQNQUSA-N	389.473	2.924	30	40	GFEB	
N#Cc1ccc(O[C@H]2CCN(C(=O)N[C@H]3CCN(c4ccccc4F)C3)C2)nc1	574621293	ZVVNFQFFHJBJBD-IRXDYDNUSA-N	395.438	2.534	30	40	GFEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc(Cl)c1	2096134	MYQGCDGTWRCECS-LCLGRWFKSA-N	392.846	2.951	30	40	GFEB	biogenic
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc3ccccc13)C1=C(CCCC1=O)N2	5396376	ZXYUSWXTVSSVLT-SFHVURJKSA-N	387.439	2.802	30	40	GFEB	
N#Cc1cccc(NC(=O)NCCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1	40158451	AVBDEGVBHGPLHI-UHFFFAOYSA-N	395.438	2.558	30	40	GFEB	
Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N(C)CCC#N)cc12	3284230	ZUHPBRCKIOGCBS-UHFFFAOYSA-N	382.445	2.924	30	40	GFEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1	13693223	XEFUBVGBUNRATF-LJQANCHMSA-N	398.434	2.974	30	40	GFEB	
CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1	14231977	YEAJRRWWDFXCIQ-CYBMUJFWSA-N	393.399	2.925	30	40	GFEB	
Fc1cnc(N/N=C/c2cccc(Br)c2)nc1N1CCOCC1	4966340	SUVRZTWWGDWPKJ-DJKKODMXSA-N	380.221	2.661	30	40	GFEB	
Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1F	15525349	IKNGXINAWKOTBJ-UHFFFAOYSA-N	375.425	2.857	30	40	GFEB	
C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225023517	LWSIMCLZAAEEHJ-UHFFFAOYSA-N	378.406	2.993	30	40	GFEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(CN2CCN(C)CC2)cc1	41577156	KGPKTYNNDOOSQZ-QGZVFWFLSA-N	378.476	2.712	30	40	GFEB	
CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1Cl	15029954	WGXVKXRIMPLXIZ-UHFFFAOYSA-N	377.853	2.909	30	40	GFEB	
CC(C)O[C@H]1Oc2ccccc2C(=O)[C@@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137906	ZPHGTDGBDGTTPF-VSWNAAFFSA-N	388.445	2.679	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccco1	19898733	SCPDOKPHDWAKEY-LJQANCHMSA-N	396.443	2.580	30	40	GFEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccccc1Cl	4045878	SULOCANSGFYJQF-LCLGRWFKSA-N	392.846	2.951	30	40	GFEB	biogenic
C=CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2C)n(C)c1=O	4249388	JAMYDGODBKXZCJ-UHFFFAOYSA-N	385.855	2.586	30	40	GFEB	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@H]1O	5735751	ZRZNJUXESFHSIO-NPBVFIILSA-N	378.509	2.885	30	40	GFEB	in-vitro
C[C@@H](C#N)OC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2	6084674	GUSLPXMDKCIIHK-NSHDSACASA-N	385.401	2.610	30	40	GFEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(=O)c(C)n[nH]3)c2C)cc1	6907906	ZHYGKMPSTDJUKX-SRZZPIQSSA-N	394.435	2.504	30	40	GFEB	
Cn1c(N/N=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)nc2ccccc21	7343454	FKGLRYMWSRBBEB-MOSHPQCFSA-N	380.408	2.764	30	40	GFEB	
N#CCSc1ccccc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1	57439630	MGFSXPJSCNCVKQ-UHFFFAOYSA-N	382.489	2.769	30	40	GFEB	
Cc1cc(F)ccc1S(=O)(=O)NCC1CCN(c2ncccc2C#N)CC1	70922376	FUOVVIAVFVHBGR-UHFFFAOYSA-N	388.468	2.596	30	40	GFEB	
COc1ccc(CN2CCO[C@@H]2c2cn(Cc3ccc(C#N)cc3)nn2)cc1	216778634	GPMLNVWKFFHWFB-OAQYLSRUSA-N	375.432	2.738	30	40	GFEB	
C#CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409356891	HBQZLHPDUVHMAP-UHFFFAOYSA-N	398.762	2.558	30	40	GFEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1	2285015	DJLMDONYFCRZDH-INIZCTEOSA-N	379.464	2.522	30	40	GFEB	
CN(C)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	4477995	MGJUWUYVKYWWIC-RCCKNPSSSA-N	380.500	2.584	30	40	GFEB	
Cc1ccccc1OCCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	5989234	CBNFNZKQDZFBOR-UHFFFAOYSA-N	383.360	2.726	30	40	GFEB	
Cc1ccc2nc3c(cc(C#N)c(=O)n3Cc3ccccc3Cl)c(=O)n2c1	6809429	IHIRNMJZBYEQRN-UHFFFAOYSA-N	376.803	2.891	30	40	GFEB	
COc1cc(/C=C2\Oc3cc(OCC(N)=O)cc(C)c3C2=O)cc(OC)c1OC	8765273	MDULKWGLZFXNCM-UUASQNMZSA-N	399.399	2.501	30	40	GFEB	biogenic
CN(C)CCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1cccnc1	13686154	OWYQVDIWYFGDMY-LJQANCHMSA-N	390.443	2.703	30	40	GFEB	
C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)Nc1cccc(C#N)c1	26267850	QSAVTKHDQVGELB-CQSZACIVSA-N	393.472	2.805	30	40	GFEB	
C[C@H](N)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	36619643	MARWYXXKTJKKSW-SJCJKPOMSA-N	381.388	2.520	30	40	GFEB	
C=CCN(CCc1ccccc1)S(=O)(=O)c1ccc(CNC(C)=O)s1	58193570	IDBVLSLUBQXXNG-UHFFFAOYSA-N	378.519	2.804	30	40	GFEB	
N#Cc1ccc(S(=O)(=O)N2CCC(Nc3cccnc3)CC2)cc1Cl	58244376	LLDFKWQZEZHXHS-UHFFFAOYSA-N	376.869	2.872	30	40	GFEB	
CC(=O)c1ccc(OCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)cc1	6583085	PSRJGFJSUWNUTN-UHFFFAOYSA-N	380.400	2.986	30	40	GFEB	
O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1cccc([N+](=O)[O-])c1	4903909	VHNUBVMIJKXRFR-YXBWYFRISA-N	394.383	2.565	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	225669528	UZWHSJLSPBPGJN-CKEIUWERSA-N	387.885	2.703	30	40	GFEB	
N#Cc1cccc(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1	225724331	BGQBJOYZBVAKBV-UHFFFAOYSA-N	375.354	2.766	30	40	GFEB	
CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	16741125	UDFZJDRDMSZGEH-ZXFOJKPWSA-N	396.534	2.877	30	40	GFEB	
O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cc(Br)ccc1O	169690751	ZHUNRZLYKAYOQB-UDSAEALTSA-N	375.222	2.686	30	40	GFEB	
C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCOCC1	9483242	AVSPNAHJBGEVHB-OAHLLOKOSA-N	383.492	2.809	30	40	GFEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(O)c(OC)c1	5027654	LQNIKIMHRKNXOO-KRWDZBQOSA-N	387.388	2.609	30	40	GFEB	biogenic
C=CCNc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1	3358132	ZKQLTNBIYXFEAD-UHFFFAOYSA-N	375.523	2.577	30	40	GFEB	
C=CCn1c(SCC(=O)NCC)nc2sc3c(c2c1=O)CC[C@H](C)C3	3610320	UJYHTRCRYVKGQW-NSHDSACASA-N	377.535	2.997	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cccc(Cl)c2C)n(C)c1=O	4249389	OFEHBKYXWTXYNQ-UHFFFAOYSA-N	399.882	2.976	30	40	GFEB	
CSc1ccc([C@H]2c3c(nc(N4CCCCC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1	19961585	QGXZLZXFZGCOAU-HUUCEWRRSA-N	395.488	2.706	30	40	GFEB	
CC[C@@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CCCC2)C(=O)OC	20591180	NSTVAPHFIJXKIM-MRXNPFEDSA-N	375.494	2.712	30	40	GFEB	
Cc1oc(C(=O)N[C@H](C)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC1	40132976	CCLGOYGSYGHVKF-CYBMUJFWSA-N	387.461	2.735	30	40	GFEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc(OC)cc1F	5088705	AKQKGTZVPKLTNG-UHFFFAOYSA-N	378.381	2.883	30	40	GFEB	
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2sc(CC)cc2c1=O	5753816	JAJLOTVIJWRUES-LBPRGKRZSA-N	393.534	2.594	30	40	GFEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)NCCc2ccccc2)nc1C	7149957	AYAOBOSPYQFLIV-UHFFFAOYSA-N	383.473	2.889	30	40	GFEB	
C=C(C)CN(CC)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCC2)c1	9112047	WNMFDLZNUFDVQE-UHFFFAOYSA-N	380.510	2.954	30	40	GFEB	
Cc1nn(CC(C)C)c2sc(C(=O)NCCCc3[nH]nc(N)c3C#N)cc12	9378379	SPIDARXRFGTVIB-UHFFFAOYSA-N	385.497	2.602	30	40	GFEB	
COc1ccc(/C=N\N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1	13154233	TUXQJGHLHDZSOD-MCYOPLRSSA-N	399.428	2.714	30	40	GFEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCCO)C1=O)NCc1ccccc1	17084581	QSJCGBFPGJSNSV-QCLNCQLRSA-N	397.500	2.707	30	40	GFEB	
COc1ccc(N2CCCN([C@@H]3CCN(c4ccc(C#N)cc4)C3=O)CC2)cc1	83947478	GUZFAAYDZLZBJX-JOCHJYFZSA-N	390.487	2.884	30	40	GFEB	
COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C(C)=CC(=O)[C@H]12	100020140	WCXLDIKGIMLPAB-YNVKYCFSSA-N	386.058	2.978	30	40	GFEB	
CCCCCCCCCCCC(=O)O[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)O	100500106	RCJRJPPOMCHVHQ-GJZGRUSLSA-N	398.543	2.504	30	40	GFEB	
CCCCCCCCCCOC(=O)C[N+]1(CCN2CCOCC2)CCOCC1	100703895	CUPRYSSMBPNGPY-UHFFFAOYSA-N	399.596	2.850	30	40	GFEB	
N#CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F	408564159	VGRXBUPVFMDTFD-GFCCVEGCSA-N	376.132	2.550	30	40	GFEB	
C[C@@H]1C[C@@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	1857794544	YKXQYEQVNAGJLP-AIKJOHJVSA-N	396.430	2.716	30	40	GFEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1	1457729	BHTJZQCDBZLFOU-FQEVSTJZSA-N	396.487	2.855	30	40	GFEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	58303971	LNOZGPUTYXZFSI-HNNXBMFYSA-N	390.443	2.832	30	40	GFEB	
CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2sccc2C#N)CC1=O	9512216	NFWPLCSZUFQGHZ-HNNXBMFYSA-N	397.456	2.717	30	40	GFEB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	218665093	UZWHSJLSPBPGJN-VBQJREDUSA-N	387.885	2.703	30	40	GFEB	
COc1cccc(-n2nc(C)c([C@H]3COCCN3C(=O)NCCCC#N)c2C)c1	541516298	IAGPVIKGWRYSDD-LJQANCHMSA-N	397.479	2.884	30	40	GFEB	
CC(=O)N(C)c1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1	100251531	AIDKIRDCLLNQLF-DYTRJAOYSA-N	394.391	2.768	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2Cl)c1=O	51316058	JCMYIRPVBHEROQ-UHFFFAOYSA-N	383.835	2.950	30	40	GFEB	
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1	4944623	OGVZSQJOKBKKOF-GFCCVEGCSA-N	387.461	2.550	30	40	GFEB	
Cc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314586	VIVBWCZFXAWRFJ-QTTXMIHLSA-N	384.498	2.782	30	40	GFEB	
COc1ccc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c(OC)c1	14184394	AFHPUUOLBONBND-IBGZPJMESA-N	383.423	2.866	30	40	GFEB	
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1cc(Br)ccc1O	408919116	SUAWJSRCKSHPRX-UNXFNURESA-N	387.233	2.542	30	40	GFEB	
O=C(Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccco1	409409677	PXJMSINUVZCBMF-DSIZOQBWSA-N	376.368	2.640	30	40	GFEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225025863	VKBJITKWPNQLKH-UHFFFAOYSA-N	376.390	2.763	30	40	GFEB	
COc1ccc(C)cc1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O	58185228	UIEFIOPHWNUXNN-OAQYLSRUSA-N	377.400	2.525	30	40	GFEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1	2313212	IUTVDIBUWNAFGS-INIZCTEOSA-N	381.480	2.770	30	40	GFEB	
CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1O	3447691	CYROGMKOIHWZST-LICLKQGHSA-N	399.266	2.866	30	40	GFEB	
COc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)cc1[N+](=O)[O-]	3442031	WTIIQZWPNGABPD-UHFFFAOYSA-N	389.751	2.924	30	40	GFEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	408807133	OIAZPLZCTDYHMG-NBVRZTHBSA-N	390.395	2.764	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2OC)S(C)(=O)=O)c1	408622710	QRBNWFPZCHTAMS-UHFFFAOYSA-N	390.461	2.665	30	40	GFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1Cl	408590773	QJORHKJZOAQKKL-BKKAQTOTSA-N	386.835	2.744	30	40	GFEB	
COc1ccccc1OCC(=O)OCC(=O)Nc1c(C#N)oc2ccccc12	32910184	GJLXWUYBGBVPMW-UHFFFAOYSA-N	380.356	2.874	30	40	GFEB	
COC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218165800	YBGCYVHYDAQSHD-AABGKKOBSA-N	385.441	2.820	30	40	GFEB	
CN1CCN(c2ccc(/C(O)=N/c3nnc(C4CC4)s3)cc2[N+](=O)[O-])CC1	49673208	ZCESTYWDMQAOGL-UHFFFAOYSA-N	388.453	2.712	30	40	GFEB	
O=C(Nc1ccc(C#CC2(NC(=O)[C@@H]3CCCO3)CCCCC2)cn1)C1CC1	12670785	XHLOQFQZRYSWJD-SFHVURJKSA-N	381.476	2.780	30	40	GFEB	
Cc1cc(C)n2nc(C(=O)Nc3ncc(Cc4cccc(C#N)c4)s3)nc2n1	29801292	WFJMOYYWZTZRGM-UHFFFAOYSA-N	389.444	2.912	30	40	GFEB	
COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c1OC	20610783	YBMQLNIOXHMMGP-UNOMPAQXSA-N	397.427	2.858	30	40	GFEB	biogenic
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(F)cc(F)c1	12871918	AHCLFBRNIUNGMW-UHFFFAOYSA-N	379.388	2.688	30	40	GFEB	
N#Cc1ccc(COC(=O)[C@@H]2CN(C(=O)c3ccc(F)cc3)CCS2)cc1	6584379	VOMDSIZIGKEERO-SFHVURJKSA-N	384.432	2.998	30	40	GFEB	
CCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1	5009284	WDJALSCFWHAFLU-UHFFFAOYSA-N	376.416	2.846	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1C	922295	OXRWIEYRVGFINH-IBGZPJMESA-N	395.459	2.539	30	40	GFEB	
Cc1cc(C)c(C(=O)C2=C(O)C(=O)OC23C(=O)c2ccccc2C3=O)c(C)c1	4009804	BUFNBBYKZXPHBI-UHFFFAOYSA-N	376.364	2.981	30	40	GFEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(O)cc2)cc1OC	8564659	NSQXNJFPGXGXRB-FQEVSTJZSA-N	397.427	2.937	30	40	GFEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C#N)cc2)C[C@@H](C)O1	15311773	UXZVYXWVGNZZJW-GASCZTMLSA-N	399.472	2.608	30	40	GFEB	
C=CCc1cc(CN2[C@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1O	19291453	FKWKCAJMYRBWMT-VSOVRNOCSA-N	383.492	2.877	30	40	GFEB	
COCC/N=C(/S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1	20151215	FOPLJVXVNAHJBW-UHFFFAOYSA-N	383.521	2.859	30	40	GFEB	
C=CCOc1ccc(C(=O)NCc2cccc(Cn3cncn3)c2)cc1OC	48356406	ZHGZDPZVDBLHCI-UHFFFAOYSA-N	378.432	2.830	30	40	GFEB	
C=CCOc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)cc1	225300532	JHUKRRWKJMFHJQ-UHFFFAOYSA-N	388.489	2.960	30	40	GFEB	
CN1CCN(c2ccc(CNC(=S)Nc3ccc(CC#N)cc3)cc2)CC1	225776224	JOGXGHHHCOBZID-UHFFFAOYSA-N	379.533	2.991	30	40	GFEB	
COC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC	408932185	URLOROIKRCQVBY-HYARGMPZSA-N	384.432	2.834	30	40	GFEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c(OCC)c2)C1=O	409081826	QQTMJECVBPSOMY-UVTDQMKNSA-N	391.445	2.749	30	40	GFEB	
Nn1cn[nH]c1=N/N=C\c1cc(Cl)ccc1OCc1c(F)cccc1Cl	409332180	COXUCYXLHGBJDO-YXSASFKJSA-N	395.225	2.885	30	40	GFEB	
Cc1cc(NC(=O)N2CCC[C@H](N3CCCC3=O)CC2)c(C#N)cc1N(C)C	565293742	NTCXEHOFOUBXIT-KRWDZBQOSA-N	383.496	2.942	30	40	GFEB	
COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1	34864620	GHANFASDPYFHQS-UHFFFAOYSA-N	396.516	2.878	30	40	GFEB	
N#CCc1cccc(C(=O)N2CCC[C@@H](S(=O)(=O)Nc3ccccc3)C2)c1	96004997	HBCDILZMSVPHPS-LJQANCHMSA-N	383.473	2.799	30	40	GFEB	
Cc1c2c(n3c(nc4ccccc43)c1C#N)N(CCCN1CCOCC1)CC2	20029235	HAYZHBYFYVZCQS-UHFFFAOYSA-N	375.476	2.752	30	40	GFEB	
C#CC[C@H](OC(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1	83812482	PRZRICPCQCJEAA-HNNXBMFYSA-N	376.459	2.903	30	40	GFEB	
N#Cc1ccccc1CSc1nnc(N2CCOCC2)n1CC(F)(F)F	72051115	PURGQSQGMKQPJQ-UHFFFAOYSA-N	383.399	2.841	30	40	GFEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2C(F)(F)F)c1=O	16741728	CGEOOTPRGAWUGD-UHFFFAOYSA-N	382.301	2.889	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(C)c(C)n23)n(C)c1=O	8656213	SSQNQYNMNRNZOD-UHFFFAOYSA-N	397.866	2.985	30	40	GFEB	
COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C#N)CO)cc1	218116452	XVJPUTVSDLCXFJ-FGTMMUONSA-N	377.849	2.791	30	40	GFEB	
CCc1ccccc1N1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	11907271	QQJYUYFHVRRJSB-LTDXQCTPSA-N	380.535	2.897	30	40	GFEB	
Cc1nc2sc3c(c2c(=O)n1C[C@@H](O)COc1ccc(CC#N)cc1)CCC3	40086354	VYVTZOMEVAHAQC-OAHLLOKOSA-N	395.484	2.761	30	40	GFEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Br)c1=O	6809416	ICJJEZNFDGJDAN-UHFFFAOYSA-N	393.200	2.633	30	40	GFEB	
COC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1	16994228	JDYPDSJGZFTWLA-UHFFFAOYSA-O	394.426	2.953	30	40	GFEB	
N#Cc1c2c(c3nncn3c1NC[C@H]1CCCO1)CN(Cc1ccccc1)CC2	20677675	WRJGEWGVOIGVNY-QGZVFWFLSA-N	388.475	2.750	30	40	GFEB	
CCOC(=O)c1sc2ncn(CCOc3ccc(C#N)cc3)c(=O)c2c1C	22034818	YCXRCGWHCZVNJG-UHFFFAOYSA-N	383.429	2.894	30	40	GFEB	
N#Cc1ccc(CN2CCCN(CC(=O)Nc3c(F)cccc3F)CC2)cc1	39935335	MYIAJNZCDZHEAO-UHFFFAOYSA-N	384.430	2.983	30	40	GFEB	
O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCCC1	95471736	UPIYVBCHFJRYRP-NKFKGCMQSA-N	397.479	2.916	30	40	GFEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C(C)C)C(C)C)nnc12	3597405	RTRLHCHZDKAQIC-UHFFFAOYSA-N	399.520	2.968	30	40	GFEB	
Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C#N)c(C)c1C	5089377	SXGJBEOXVWXAIW-UHFFFAOYSA-N	398.488	2.548	30	40	GFEB	
CCc1ccc[n+](-c2[nH]c(=O)sc2/C=N\NC(=S)Nc2ccccc2)c1	15979766	LRLFFVDSXUGEAI-UHFFFAOYSA-O	384.510	2.596	30	40	GFEB	
CCN1CCC[C@H](NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)C1	19527112	BNOXRQRPRFNXLE-QFIPXVFZSA-N	399.498	2.881	30	40	GFEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc([N+](=O)[O-])cc1)N(C)CC3)OCO2	20412141	IKDXAAGIXLSOHZ-KRWDZBQOSA-N	396.399	2.944	30	40	GFEB	biogenic
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	32504734	WRNCAIWTDYIJEF-RGEMVIMISA-N	380.535	2.720	30	40	GFEB	
N#CCCCS(=O)(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1	40158029	WOIGUOSYKQINEF-UHFFFAOYSA-N	377.445	2.856	30	40	GFEB	
O=S(=O)(/N=C(\O)c1ccc2c(c1)COC2)c1ccc2c(c1)OCCCO2	50204911	OULULWDPLWVUKO-UHFFFAOYSA-N	375.402	2.572	30	40	GFEB	
CCCCCCCCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	59260656	JEVKXMSVCSDQAB-QYXWGXCQSA-N	385.501	2.860	30	40	GFEB	biogenic
CCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccccc1C#N	6554281	VXUMKTLWYSRJHC-CXUHLZMHSA-N	379.441	2.881	30	40	GFEB	
C[C@@H]1CCc2c(sc(NS(=O)(=O)c3ccc(C#N)cc3)c2C(N)=O)C1	7409983	GKFXFIFWCBDEKC-SNVBAGLBSA-N	375.475	2.644	30	40	GFEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(Cl)c2)n(C)c1=O	10104701	ZYRWWLDGGQQLBO-UHFFFAOYSA-N	385.855	2.586	30	40	GFEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	32635406	SLHIDPOPKXAMHE-DXNFXHBHSA-N	384.498	2.926	30	40	GFEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)c1	220088999	GHWMVXWZIXZDQL-UHFFFAOYSA-N	396.415	2.934	30	40	GFEB	
Cc1cc(C)nc(N/N=C\c2cc(Br)c(N3CCOCC3)o2)n1	408820594	XCAHQMJFAUEEHE-MFOYZWKCSA-N	380.246	2.732	30	40	GFEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1	4303090	JFIBHQGNGGRJNY-UHFFFAOYSA-N	383.429	2.548	30	40	GFEB	
COc1ccc(CN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(OC)cc2)cc1	4576144	IMUMDLNSCSXUPC-SLNYWTKHSA-N	399.472	2.711	30	40	GFEB	
C=CCN1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C(O)=NC1=S	15013574	RWHRXYCLVQMLGZ-RVDMUPIBSA-N	381.413	2.829	30	40	GFEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccco1	19898735	SCPDOKPHDWAKEY-IBGZPJMESA-N	396.443	2.580	30	40	GFEB	
COCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C/c1ccncc1)C2=O	37857521	SDJXELKCCNQWBC-CPNJWEJPSA-N	398.459	2.807	30	40	GFEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1	58101530	VDRAMBKFMCMSEY-UHFFFAOYSA-N	377.400	2.508	30	40	GFEB	
CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1SC	62716322	AMFJYYJKCWECHW-INIZCTEOSA-N	398.278	2.954	30	40	GFEB	
C#CCN(Cc1ccco1)C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1	63391931	RWVWKXYFYCEEEO-UHFFFAOYSA-N	386.839	2.537	30	40	GFEB	
O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(I)c1	408903839	ACNQSTAQLCVCDI-CAOOACKPSA-N	392.152	2.627	30	40	GFEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Cl	409135002	QPVRCHGUNSTBEY-HNNXBMFYSA-N	393.823	2.821	30	40	GFEB	
N#Cc1ccnc(OC[C@@H]2CCCN(S(=O)(=O)c3ccccc3F)C2)c1	1775971860	WAHPOFOUFRHHFA-OAHLLOKOSA-N	375.425	2.572	30	40	GFEB	
C=CCn1c(N)cc(=O)nc1SCC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	4810816	AMRRUHNLIMXIJD-VPZZIHKRSA-N	377.510	2.862	30	40	GFEB	
CS[C@H]1C(C(=O)c2ccc(C)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716352	AMMBNXTUXOTJOW-XOBRGWDASA-N	389.473	2.659	30	40	GFEB	
CC[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-]	409409027	SQMCLCBQYFHTLA-UCQBOQSVSA-N	383.404	2.913	30	40	GFEB	
COC(=O)c1cccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1C	4738552	DTCIYANKKRCXLI-GTQIFZCBSA-N	397.362	2.522	30	40	GFEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC	408810560	PKIVBHHYZUTOAV-LFIBNONCSA-N	394.383	2.632	30	40	GFEB	
CCOC(=O)[C@@H]1C[C@@H]2/C(=N/O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1	1547139825	QRBCNKOFCPHEHA-GBRBITTGSA-N	394.493	2.710	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccnc2)cc1	19153208	CXFKLOWNSOBSCH-MJGOQNOKSA-N	394.427	2.848	30	40	GFEB	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1C#N	4699966	MERAPSXLKKRLRD-IBGZPJMESA-N	393.443	2.885	30	40	GFEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1	6432362	VXWXUPDJPKNXBR-BJMVGYQFSA-N	375.446	2.850	30	40	GFEB	
C=CCN(C(=O)[C@H]1CCCO1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	7987424	GBPKAUJDWMCRTR-MRXNPFEDSA-N	392.502	2.912	30	40	GFEB	
C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@@H]12	8665648	XZXVQHIRWDNIBV-UGNRZPKXSA-N	390.432	2.671	30	40	GFEB	biogenic
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O	12374136	XEEMOPMGLSEHFX-UHFFFAOYSA-N	377.448	2.640	30	40	GFEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2)cc1F	16737226	PLRUBLKWNVLXOM-GOSISDBHSA-N	385.391	2.795	30	40	GFEB	
CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1	20151343	PETCLLRIGWVYDA-UHFFFAOYSA-N	396.472	2.896	30	40	GFEB	
C#CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(-n2nncc2C(F)(F)F)cc1	72268189	WCIDRVAOZWATPY-OAHLLOKOSA-N	393.369	2.932	30	40	GFEB	
CCCOc1ccccc1[C@H](CC(C)C)Nc1c(C#N)c(=O)n(C)c(=O)n1C	72307326	XMCCVJQOSDHBNP-KRWDZBQOSA-N	384.480	2.944	30	40	GFEB	
COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1	102683995	JCDQSIUEFOHQCL-ULQDDVLXSA-N	395.507	2.872	30	40	GFEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1	102799034	MSALZJPRABGHLN-SELCWUDQSA-N	385.391	2.638	30	40	GFEB	
C=CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409131551	IUCWYTKBWHQOCF-QGZVFWFLSA-N	385.416	2.724	30	40	GFEB	
C#CCN1CCCC[C@H]1C(=O)N[C@@H]1CCOc2ccc(Br)cc21	56209045	MHVPASJNLKFXTQ-CVEARBPZSA-N	377.282	2.877	30	40	GFEB	
Cc1nc(NC(=O)CNC(=O)Cc2cccc(F)c2)sc1SCC#N	48367870	WKFWYZHFDJZGRE-UHFFFAOYSA-N	378.454	2.504	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309322	XOXBZWMTJLNAKO-DXNFXHBHSA-N	380.535	2.951	30	40	GFEB	
Cc1ccc(Cc2nc(/C(O)=N/S(=O)(=O)C[C@@H]3CCOC3)cs2)cc1	91888512	FPGRNFOCANKJDY-CQSZACIVSA-N	380.491	2.713	30	40	GFEB	
COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)cc1	22625759	ZMGASYMGJSMVHC-UNOMPAQXSA-N	395.411	2.627	30	40	GFEB	biogenic
Cc1cc(N2C(=O)C[C@@H](S/C(=N/C#N)Nc3ccccc3Cl)C2=O)no1	113564215	DZZDXBZPJGNIRY-GFCCVEGCSA-N	389.824	2.951	30	40	GFEB	
CN(Cc1ccccc1)C(=O)N1CCN(C(=O)Nc2cccc(C#N)c2)CC1	40151632	METNOCWRSVCXHF-UHFFFAOYSA-N	377.448	2.960	30	40	GFEB	
COc1cc(C#N)ccc1OC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	40140829	SMCSNAZCPKAIBV-UHFFFAOYSA-N	381.363	2.790	30	40	GFEB	
COC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	48006833	LNYJRHRKJSFMJA-UHFFFAOYSA-N	378.432	2.695	30	40	GFEB	
C=CCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1nc2c(s1)CCCC2	36832361	YUXMNBVLHJUSRR-ACJLOTCBSA-N	377.535	2.995	30	40	GFEB	
COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1	4500379	KGEOBZIWRVLXFC-OAHLLOKOSA-N	381.432	2.809	30	40	GFEB	
CCN1CCN(c2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)CC1	8226927	VMKUPIHEARCIFO-VOTSOKGWSA-N	398.463	2.884	30	40	GFEB	
COC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1	408536880	SYDYEOCYOPWYNP-HNNXBMFYSA-N	399.790	2.728	30	40	GFEB	
CC(=O)N(C)c1ccc(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)cn1	529121672	NSMCRCYOYMYPKC-UHFFFAOYSA-N	393.447	2.763	30	40	GFEB	
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(Cc2ccc(C#N)cc2)CC1	1889003319	VLMUJWPKRORMTO-UHFFFAOYSA-N	394.500	2.604	30	40	GFEB	
C=CCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1nc2c(s1)CCCC2	36832359	YUXMNBVLHJUSRR-FZKQIMNGSA-N	377.535	2.995	30	40	GFEB	
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(Cl)c1O	100301324	KNXNPAMPTIIXOG-ASRGOMTDSA-N	386.835	2.831	30	40	GFEB	
C=CCNC(=O)CN1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1	53309470	KXGLZYAWOMLCKD-UHFFFAOYSA-N	395.887	2.754	30	40	GFEB	
COc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1	13108817	FSQVHLHHCYBKHC-KEBDBYFISA-N	393.237	2.961	30	40	GFEB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C)C2(C#N)CCCCC2)C1=O	16623956	GPLGGPZXJOJXAV-NRFANRHFSA-N	382.464	2.529	30	40	GFEB	
CC(C)[C@@](C)(C#N)NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O	8645081	AQRCXONURWXYIY-YADHBBJMSA-N	392.459	2.661	30	40	GFEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC	409366981	ZBISHIIWXXEMDE-UHFFFAOYSA-N	398.375	2.690	30	40	GFEB	
C/C(=C\C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)c1ccncc1	584907910	RVPMIUIHXYQQNH-DHZHZOJOSA-N	395.362	2.880	30	40	GFEB	
CN1C(=O)C(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)N(C)C1=O	5569877	PHLLRTVUJLRWIW-UHFFFAOYSA-N	398.422	2.995	30	40	GFEB	
N#Cc1c(NC(=O)CSc2nnnn2Cc2ccccc2)sc2c1CCC2	8325510	NRVVOCDGOSIHLW-UHFFFAOYSA-N	396.501	2.874	30	40	GFEB	
C#CCOc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)ccc1OC	13597532	WYYRZWXIZCJMNN-HXUWFJFHSA-N	391.379	2.804	30	40	GFEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1N/C(S)=N/CCc1ccccn1	13638306	ICLTVKDKBXGOBX-UHFFFAOYSA-N	378.523	2.581	30	40	GFEB	
C=CCOc1ccc(/C=C2/SC(N3CCN(CCC#N)CC3)=NC2=O)cc1	27515416	UFFNDSPGMSPNOT-OBGWFSINSA-N	382.489	2.753	30	40	GFEB	
Cc1nc2sc3c(c2c(=O)n1C[C@H](O)COc1ccc(CC#N)cc1)CCC3	40086353	VYVTZOMEVAHAQC-HNNXBMFYSA-N	395.484	2.761	30	40	GFEB	
Cc1cc(C)cc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309316	XOXBZWMTJLNAKO-SYWZAZHRSA-N	380.535	2.951	30	40	GFEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1	222728547	YWWVFXYZFSWRQR-QGZVFWFLSA-N	396.487	2.966	30	40	GFEB	
CC(=O)c1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408760321	WQFMYIXIWLGPKL-QREGZJMFSA-N	379.441	2.964	30	40	GFEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1	19138188	SLKRNTRKAPWJQG-KUHUBIRLSA-N	381.428	2.963	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C	32506118	CZPNQCGYNXJDSA-BQVQUELRSA-N	380.535	2.951	30	40	GFEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634135	VNNUSQVNKMRRBE-VTMPUIQDSA-N	386.926	2.988	30	40	GFEB	
N#Cc1ccc(CN2CCCN(CC(=O)N3CCc4ccccc4C3)CC2)cc1	39929802	WMTHMMDVUURSNT-UHFFFAOYSA-N	388.515	2.651	30	40	GFEB	
COCc1ccc(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	42338553	XFEQQWKWRPBVKW-UHFFFAOYSA-N	377.418	2.688	30	40	GFEB	
C=CCn1c(=O)c(C(=O)NC2CCCCC2)c(O)c2cc(OC)c(OC)cc21	100643328	YMXVMNISDVEXCN-UHFFFAOYSA-N	386.448	2.973	30	40	GFEB	
CCOC(=O)/C(=N\Nc1ccc2c(c1)OCO2)C(=O)c1ccc([N+](=O)[O-])cc1	102969819	JZVOPTAPOYLCPN-SILNSSARSA-N	385.332	2.537	30	40	GFEB	
C[C@H](c1ccc(F)cc1F)N1CCC(OCC#CCN2CCN(C)CC2)CC1	1889104470	JCIGRLYOOATCHY-GOSISDBHSA-N	391.506	2.758	30	40	GFEB	
C=CCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	4498600	FOTPOVBRNVNQFM-UHFFFAOYSA-N	377.293	2.696	30	40	GFEB	
C=CCOC(=O)c1cnc2nc(COc3cccc4cccnc34)nn2c1C	10382290	MZLVKKUHGXILTA-UHFFFAOYSA-N	375.388	2.903	30	40	GFEB	
CCOC(=O)C(C(=O)OCC)=C(N)N/N=C/c1ccc(Oc2ccccc2)cc1	4702941	UCWUXOYSRQKQSL-OEAKJJBVSA-N	397.431	2.699	30	40	GFEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1)CC(=O)NC(C)C	8708667	QLCSLDZZCIJQJB-UHFFFAOYSA-N	387.528	2.877	30	40	GFEB	
CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(C#N)cc1F	9118898	GBCSPLGXBJLRCK-UHFFFAOYSA-N	396.466	2.995	30	40	GFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c(O)c2)S1	409087887	ILLPDNPDVFIETB-UVTDQMKNSA-N	391.445	2.749	30	40	GFEB	
O=c1ccc(-c2ccccc2Cl)nn1C/C(O)=N/c1nc(C(F)(F)F)n[nH]1	95478280	JOWRGMKNWXHVPZ-UHFFFAOYSA-N	398.732	2.989	30	40	GFEB	
O=C1Nc2ccccc2/C1=N\Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cccnc12	13633027	FVTOSAODTOWGMO-UHFFFAOYSA-N	378.304	2.820	30	40	GFEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)s1	13161808	BCUHKONEMCTGBS-HNNXBMFYSA-N	389.477	2.883	30	40	GFEB	
N#Cc1c(COC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cn2ccccc12	32898839	CQDMUCDRVJACPE-UHFFFAOYSA-N	395.440	2.609	30	40	GFEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(C)cc2)N2NN=NC2=N1	1417456	IAINCZXWTXPYFB-KRWDZBQOSA-N	375.388	2.903	30	40	GFEB	
C=CCNC(=O)c1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12	2303582	DNLOKYXGAOCMLJ-UHFFFAOYSA-N	387.399	2.770	30	40	GFEB	
CN1C(=O)Cc2cc(C3=NN/C(=N\c4ccccc4[N+](=O)[O-])SC3)ccc21	12555977	VIFOXRGKAQQHLQ-UHFFFAOYSA-N	381.417	2.842	30	40	GFEB	
COc1ccc(CN(C)[C@@H](C)C(=O)NC2(C#N)CCCCC2)c(OC)c1OC	21917414	ZCRNQASKFFXRSL-HNNXBMFYSA-N	389.496	2.875	30	40	GFEB	
CCCn1ccnc1SCC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1	24774245	QAFUTCAGVKOLPQ-GOSISDBHSA-N	383.521	2.794	30	40	GFEB	
COc1cc(OC)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1Cl	408590774	QJORHKJZOAQKKL-BWGWNULDSA-N	386.835	2.744	30	40	GFEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(CC)C(=S)N1C	409030181	CHPOSDFPSGCLOX-RAXLEYEMSA-N	379.279	2.881	30	40	GFEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S1	409082279	RYGLNCIGGLFLNN-RAXLEYEMSA-N	390.417	2.943	30	40	GFEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	409220046	TTYKRDRLCSFIKM-NDQXZWKXSA-N	390.395	2.874	30	40	GFEB